data_1b
_audit_creation_date               2018-09-24
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2018/1'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C34 H38 Ir P2, C32 H12 B F24'
_chemical_formula_sum              'C66 H50 B F24 Ir P2'
_chemical_formula_weight           1564.01
_chemical_melting_point            ?
_chemical_oxdiff_formula           C66H50BF24IrP2
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'B' 'B' 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'F' 'F' 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Ir' 'Ir' -4.7710 6.5667
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'P' 'P' 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system        'triclinic'
_space_group_IT_number             2
_space_group_name_H-M_alt          'P -1'
_space_group_name_Hall             '-P 1'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, -z'

_cell_length_a                     14.47472(15)
_cell_length_b                     19.2600(2)
_cell_length_c                     23.9417(3)
_cell_angle_alpha                  107.1150(10)
_cell_angle_beta                   90.4073(8)
_cell_angle_gamma                  98.3956(9)
_cell_volume                       6301.76(13)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      47098
_cell_measurement_temperature      100.0(3)
_cell_measurement_theta_max        66.2170
_cell_measurement_theta_min        3.0660
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      5.593
_exptl_absorpt_correction_T_max    0.925
_exptl_absorpt_correction_T_min    0.597
_exptl_absorpt_correction_type     gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              red
_exptl_crystal_colour_primary      red
_exptl_crystal_density_diffrn      1.648
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               3096
loop_
  _exptl_crystal_face_index_h
  _exptl_crystal_face_index_k
  _exptl_crystal_face_index_l
  _exptl_crystal_face_perp_dist
 3 -6 15 0.0301
 -3 6 -15 0.0301
 -8 0 7 0.0770
 8 0 -7 0.0458
 -1 -11 -2 0.0219
 1 11 2 0.0149

_exptl_crystal_size_max            0.135
_exptl_crystal_size_mid            0.06
_exptl_crystal_size_min            0.037
loop_
  _exptl_oxdiff_crystal_face_indexfrac_h
  _exptl_oxdiff_crystal_face_indexfrac_k
  _exptl_oxdiff_crystal_face_indexfrac_l
  _exptl_oxdiff_crystal_face_x
  _exptl_oxdiff_crystal_face_y
  _exptl_oxdiff_crystal_face_z
 2.9973 -6.0099 14.9993 0.4782 -0.8918 -0.1958
 -2.9973 6.0099 -14.9993 -0.4782 0.8918 0.1958
 -8.0013 -0.0042 7.0015 -0.0132 0.0274 -0.9602
 8.0013 0.0042 -7.0015 0.0132 -0.0274 0.9602
 -1.0031 -10.9964 -2.0050 0.8792 0.4818 -0.0257
 1.0031 10.9964 2.0050 -0.8792 -0.4818 0.0257

_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0373
_diffrn_reflns_av_unetI/netI       0.0297
_diffrn_reflns_Laue_measured_fraction_full  0.976
_diffrn_reflns_Laue_measured_fraction_max  0.976
_diffrn_reflns_limit_h_max         17
_diffrn_reflns_limit_h_min         -15
_diffrn_reflns_limit_k_max         22
_diffrn_reflns_limit_k_min         -22
_diffrn_reflns_limit_l_max         27
_diffrn_reflns_limit_l_min         -28
_diffrn_reflns_number              84264
_diffrn_reflns_point_group_measured_fraction_full  0.976
_diffrn_reflns_point_group_measured_fraction_max  0.976
_diffrn_reflns_theta_full          66.355
_diffrn_reflns_theta_max           66.355
_diffrn_reflns_theta_min           2.430
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        100.0(3)
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   8.1506
_diffrn_detector_type              EosS2
_diffrn_measured_fraction_theta_full  0.976
_diffrn_measured_fraction_theta_max  0.976
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -63.00  31.00   1.00    1.04    --  -36.45  77.00-180.00   94
  2  ω    -63.00  31.00   1.00    1.04    --  -36.45  77.00 -30.00   94
  3  ω   -106.00  33.00   1.00    1.04    --  -36.45   0.00-180.00  139
  4  ω    -53.00  31.00   1.00    1.04    --  -36.45  57.00  30.00   84
  5  ω    -31.00  63.00   1.00    1.04    --   36.45 -77.00  60.00   94
  6  ω     20.00 104.00   1.00    1.04    --   36.45  57.00  60.00   84
  7  ω     10.00 104.00   1.00    1.04    --   36.45  77.00 -90.00   94
  8  ω     29.00 125.00   1.00    4.14    --   96.52 -80.00 106.93   96
  9  ω     29.00 125.00   1.00    4.14    --   96.52 -80.00 -26.04   96
 10  ω     29.00 125.00   1.00    4.14    --   96.52 -80.00 -78.02   96
 11  ω     75.00 166.00   1.00    4.14    --   96.52  30.00-120.00   91
 12  ω     25.00 135.00   1.00    4.14    --   96.52 -15.00-150.00  110
 13  ω     27.00 118.00   1.00    4.14    --   96.52 -30.00  60.00   91
 14  ω     78.00 163.00   1.00    4.14    --   96.52  61.00  30.00   85
 15  ω     29.00 125.00   1.00    4.14    --   96.52 -80.00-126.44   96
 16  ω     27.00 118.00   1.00    4.14    --   96.52 -30.00 -30.00   91
 17  ω     78.00 163.00   1.00    4.14    --   96.52  61.00   0.00   85
 18  ω     29.00 125.00   1.00    4.14    --   96.52 -80.00   9.26   96
 19  ω     30.00 115.00   1.00    4.14    --   96.52 -61.00-150.00   85
 20  ω     29.00 125.00   1.00    4.14    --   96.52 -80.00  56.23   96
 21  ω     29.00 125.00   1.00    4.14    --   96.52 -80.00-179.89   96
 22  ω    -53.00  31.00   1.00    1.04    --  -36.45  57.00 -90.00   84
 23  ω     10.00 104.00   1.00    1.04    --   36.45  77.00  90.00   94
 24  ω     20.00 104.00   1.00    1.04    --   36.45  57.00 150.00   84
 25  ω     20.00 104.00   1.00    1.04    --   36.45  57.00   0.00   84
 26  ω     10.00 104.00   1.00    1.04    --   36.45  77.00  30.00   94
 27  ω     10.00 104.00   1.00    1.04    --   36.45  77.00-180.00   94
 28  ω     79.00 165.00   1.00    4.14    --   96.52  45.00 -60.00   86
 29  ω     70.00 110.00   1.00    4.14    --   96.52  77.00 150.00   40
 30  ω     75.00 166.00   1.00    4.14    --   96.52  30.00 120.00   91
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        0.0013121000
_diffrn_orient_matrix_UB_12        -0.0799932000
_diffrn_orient_matrix_UB_13        -0.0004306000
_diffrn_orient_matrix_UB_21        -0.0555097000
_diffrn_orient_matrix_UB_22        -0.0278928000
_diffrn_orient_matrix_UB_23        -0.0595429000
_diffrn_orient_matrix_UB_31        0.0923247000
_diffrn_orient_matrix_UB_32        -0.0003139000
_diffrn_orient_matrix_UB_33        -0.0316267000
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             CuK\a
_diffrn_radiation_wavelength       1.54184
_diffrn_source                     'micro-focus sealed X-ray tube'
_diffrn_source_type                'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  19738
_reflns_number_total               21638
_reflns_odcompleteness_completeness  99.11
_reflns_odcompleteness_iscentric   1
_reflns_odcompleteness_theta       62.30
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection         'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction          'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics      'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement    'ShelXL (Sheldrick, 2015)'
_computing_structure_solution      'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max           2.634
_refine_diff_density_min           -0.916
_refine_diff_density_rms           0.079
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.018
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       1735
_refine_ls_number_reflns           21638
_refine_ls_number_restraints       72
_refine_ls_R_factor_all            0.0331
_refine_ls_R_factor_gt             0.0296
_refine_ls_restrained_S_all        1.018
_refine_ls_shift/su_max            0.003
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0294P)²+12.5943P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0692
_refine_ls_wR_factor_ref           0.0713
_refine_special_details           
 'Disordered trifluoromethyl groups on the anion were modeled over two sets of positions. Their thermal parameters were treated in two ways. In one case a similarity restraint was used to restraint the fluorine thermal parameters. In the second case an equivalency constraint was used to constrain the fluorine thermal parameters to be equal to the fluorine atom on the other side of the carbon position.'
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
F16 \\sim F16A \\sim F17 \\sim F17A \\sim F18 \\sim F18A \\sim C58: within 2A
with sigma of 0.008 and sigma for terminal atoms of 0.016
Uanis(F19B) = Uanis(F20C)
Uanis(F19C) = Uanis(F21B)
Uanis(F21C) = Uanis(F20B)
3. Others
 Sof(F19C)=Sof(F20C)=Sof(F21C)=1-FVAR(1)
 Sof(F19B)=Sof(F20B)=Sof(F21B)=FVAR(1)
 Sof(F16A)=Sof(F17A)=Sof(F18A)=1-FVAR(2)
 Sof(F16)=Sof(F17)=Sof(F18)=FVAR(2)
4.a Ternary CH refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C6(H6), C1B(H1B), C2B(H2B), C5B(H5B), C6B(H6B)
4.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C7(H7A,H7B), C8(H8A,H8B), C3B(H3BA,H3BB), C4B(H4BA,
 H4BB), C7B(H7BA,H7BB), C8B(H8BA,H8BB)
4.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C17(H17), C18(H18),
 C19(H19), C20(H20), C21(H21), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28),
  C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C11B(H11B), C12B(H12B),
 C13B(H13B), C14B(H14B), C15B(H15B), C17B(H17B), C18B(H18B), C19B(H19B),
 C20B(H20B), C21B(H21B), C24B(H24B), C25B(H25B), C26B(H26B), C27B(H27B),
 C28B(H28B), C30B(H30B), C31B(H31B), C32B(H32B), C33B(H33B), C34B(H34B),
 C36(H36), C38(H38), C40(H40), C44(H44), C46(H46), C48(H48), C52(H52), C54(H54),
  C56(H56), C60(H60), C62(H62), C64(H64), C36B(H36B), C38B(H38B), C40B(H40B),
 C44B(H44B), C46B(H46B), C48B(H48B), C52B(H52B), C54B(H54B), C56B(H56B),
 C60B(H60B), C62B(H62B), C64B(H64B)
4.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C22(H22A,H22B,H22C), C9B(H9BA,H9BB,H9BC), C22B(H22D,H22E,H22F)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 Ir1 Ir 0.21217(2) 0.77291(2) 0.60494(2) 0.01474(4) Uani 1 1 d . . . . .
 P1 P 0.15006(5) 0.73288(4) 0.50893(3) 0.01540(15) Uani 1 1 d . . . . .
 P2 P 0.11989(5) 0.67878(4) 0.63067(3) 0.01644(15) Uani 1 1 d . . . . .
 C1 C 0.3375(2) 0.83919(19) 0.58326(15) 0.0248(7) Uani 1 1 d . . . . .
 H1 H 0.351071 0.823672 0.541753 0.030 Uiso 1 1 calc R . . . .
 C2 C 0.2667(2) 0.88167(17) 0.59539(14) 0.0217(7) Uani 1 1 d . . . . .
 H2 H 0.240143 0.890895 0.560968 0.026 Uiso 1 1 calc R . . . .
 C3 C 0.2594(3) 0.94051(18) 0.65185(15) 0.0271(7) Uani 1 1 d . . . . .
 H3A H 0.196795 0.953159 0.653188 0.033 Uiso 1 1 calc R . . . .
 H3B H 0.302901 0.984154 0.652528 0.033 Uiso 1 1 calc R . . . .
 C4 C 0.2799(2) 0.91796(18) 0.70670(15) 0.0252(7) Uani 1 1 d . . . . .
 H4A H 0.346285 0.930971 0.717370 0.030 Uiso 1 1 calc R . . . .
 H4B H 0.246821 0.945281 0.738939 0.030 Uiso 1 1 calc R . . . .
 C5 C 0.2509(2) 0.83633(18) 0.69754(13) 0.0194(6) Uani 1 1 d . . . . .
 H5 H 0.204715 0.825459 0.724756 0.023 Uiso 1 1 calc R . . . .
 C6 C 0.3091(2) 0.78313(18) 0.67939(13) 0.0215(7) Uani 1 1 d . . . . .
 H6 H 0.296578 0.742719 0.696710 0.026 Uiso 1 1 calc R . . . .
 C7 C 0.4086(2) 0.7973(2) 0.66243(15) 0.0303(8) Uani 1 1 d . . . . .
 H7A H 0.427667 0.750789 0.641293 0.036 Uiso 1 1 calc R . . . .
 H7B H 0.449009 0.818431 0.697673 0.036 Uiso 1 1 calc R . . . .
 C8 C 0.4219(2) 0.8490(2) 0.62435(16) 0.0316(8) Uani 1 1 d . . . . .
 H8A H 0.433443 0.899499 0.649465 0.038 Uiso 1 1 calc R . . . .
 H8B H 0.476352 0.840043 0.601532 0.038 Uiso 1 1 calc R . . . .
 C9 C 0.1338(2) 0.63407(17) 0.47284(14) 0.0217(7) Uani 1 1 d . . . . .
 H9A H 0.190118 0.615351 0.478125 0.033 Uiso 1 1 calc GR . . . .
 H9B H 0.119535 0.624542 0.431799 0.033 Uiso 1 1 calc GR . . . .
 H9C H 0.083194 0.610264 0.489573 0.033 Uiso 1 1 calc GR . . . .
 C10 C 0.2212(2) 0.76625(17) 0.45636(13) 0.0196(7) Uani 1 1 d . . . . .
 C11 C 0.2054(2) 0.82725(18) 0.44041(14) 0.0226(7) Uani 1 1 d . . . . .
 H11 H 0.155793 0.851386 0.455515 0.027 Uiso 1 1 calc R . . . .
 C12 C 0.2628(3) 0.8528(2) 0.40217(15) 0.0311(8) Uani 1 1 d . . . . .
 H12 H 0.251753 0.894000 0.391967 0.037 Uiso 1 1 calc R . . . .
 C13 C 0.3360(3) 0.8171(2) 0.37937(16) 0.0362(9) Uani 1 1 d . . . . .
 H13 H 0.374686 0.834300 0.353896 0.043 Uiso 1 1 calc R . . . .
 C14 C 0.3521(3) 0.7555(2) 0.39440(17) 0.0373(9) Uani 1 1 d . . . . .
 H14 H 0.400893 0.730890 0.378394 0.045 Uiso 1 1 calc R . . . .
 C15 C 0.2960(2) 0.7306(2) 0.43297(15) 0.0278(8) Uani 1 1 d . . . . .
 H15 H 0.307988 0.689827 0.443507 0.033 Uiso 1 1 calc R . . . .
 C16 C 0.0365(2) 0.76005(17) 0.50030(13) 0.0178(6) Uani 1 1 d . . . . .
 C17 C 0.0196(2) 0.82872(18) 0.53486(14) 0.0224(7) Uani 1 1 d . . . . .
 H17 H 0.064326 0.858388 0.563230 0.027 Uiso 1 1 calc R . . . .
 C18 C -0.0641(2) 0.85279(19) 0.52693(16) 0.0267(7) Uani 1 1 d . . . . .
 H18 H -0.074571 0.899055 0.549403 0.032 Uiso 1 1 calc R . . . .
 C19 C -0.1316(2) 0.8085(2) 0.48593(15) 0.0271(8) Uani 1 1 d . . . . .
 H19 H -0.187464 0.824743 0.480674 0.032 Uiso 1 1 calc R . . . .
 C20 C -0.1160(2) 0.7397(2) 0.45262(15) 0.0267(7) Uani 1 1 d . . . . .
 H20 H -0.162208 0.709336 0.425606 0.032 Uiso 1 1 calc R . . . .
 C21 C -0.0322(2) 0.71568(19) 0.45912(14) 0.0228(7) Uani 1 1 d . . . . .
 H21 H -0.021838 0.669743 0.435911 0.027 Uiso 1 1 calc R . . . .
 C22 C 0.0977(3) 0.69640(19) 0.70815(14) 0.0257(7) Uani 1 1 d . . . . .
 H22A H 0.156139 0.709969 0.730731 0.039 Uiso 1 1 calc GR . . . .
 H22B H 0.063908 0.652797 0.714374 0.039 Uiso 1 1 calc GR . . . .
 H22C H 0.061423 0.735702 0.720110 0.039 Uiso 1 1 calc GR . . . .
 C23 C 0.0007(2) 0.65063(17) 0.59878(14) 0.0183(6) Uani 1 1 d . . . . .
 C24 C -0.0574(2) 0.70538(17) 0.61086(14) 0.0208(7) Uani 1 1 d . . . . .
 H24 H -0.034625 0.752469 0.634871 0.025 Uiso 1 1 calc R . . . .
 C25 C -0.1484(2) 0.68929(18) 0.58707(15) 0.0233(7) Uani 1 1 d . . . . .
 H25 H -0.187014 0.725240 0.596128 0.028 Uiso 1 1 calc R . . . .
 C26 C -0.1820(2) 0.62021(19) 0.55000(15) 0.0227(7) Uani 1 1 d . . . . .
 H26 H -0.242547 0.609992 0.533322 0.027 Uiso 1 1 calc R . . . .
 C27 C -0.1253(2) 0.56614(18) 0.53772(15) 0.0229(7) Uani 1 1 d . . . . .
 H27 H -0.147858 0.519655 0.512613 0.028 Uiso 1 1 calc R . . . .
 C28 C -0.0348(2) 0.58084(17) 0.56263(14) 0.0188(6) Uani 1 1 d . . . . .
 H28 H 0.002056 0.543747 0.555059 0.023 Uiso 1 1 calc R . . . .
 C29 C 0.1769(2) 0.59743(17) 0.61474(14) 0.0196(7) Uani 1 1 d . . . . .
 C30 C 0.1430(2) 0.53656(19) 0.63287(15) 0.0250(7) Uani 1 1 d . . . . .
 H30 H 0.086366 0.534696 0.650832 0.030 Uiso 1 1 calc R . . . .
 C31 C 0.1935(3) 0.4787(2) 0.62427(17) 0.0319(8) Uani 1 1 d . . . . .
 H31 H 0.170412 0.438205 0.636458 0.038 Uiso 1 1 calc R . . . .
 C32 C 0.2777(3) 0.4810(2) 0.59771(16) 0.0308(8) Uani 1 1 d . . . . .
 H32 H 0.311408 0.442118 0.592388 0.037 Uiso 1 1 calc R . . . .
 C33 C 0.3123(2) 0.5407(2) 0.57896(15) 0.0270(8) Uani 1 1 d . . . . .
 H33 H 0.368808 0.541964 0.560727 0.032 Uiso 1 1 calc R . . . .
 C34 C 0.2619(2) 0.59855(18) 0.58766(14) 0.0221(7) Uani 1 1 d . . . . .
 H34 H 0.285146 0.638838 0.575231 0.027 Uiso 1 1 calc R . . . .
 Ir1B Ir 0.80613(2) 0.20894(2) 0.89187(2) 0.01620(4) Uani 1 1 d . . . . .
 P1B P 0.76125(5) 0.25475(4) 0.98705(3) 0.01775(16) Uani 1 1 d . . . . .
 P2B P 0.76257(5) 0.30597(4) 0.86418(3) 0.01598(15) Uani 1 1 d . . . . .
 C1B C 0.8965(3) 0.1370(2) 0.91606(16) 0.0308(8) Uani 1 1 d . . . . .
 H1B H 0.916550 0.152583 0.957655 0.037 Uiso 1 1 calc R . . . .
 C2B C 0.8065(3) 0.09969(19) 0.90397(17) 0.0293(8) Uani 1 1 d . . . . .
 H2B H 0.774687 0.093239 0.938501 0.035 Uiso 1 1 calc R . . . .
 C3B C 0.7716(3) 0.0410(2) 0.84771(19) 0.0375(9) Uani 1 1 d . . . . .
 H3BA H 0.703756 0.032511 0.846081 0.045 Uiso 1 1 calc R . . . .
 H3BB H 0.792833 -0.004411 0.847814 0.045 Uiso 1 1 calc R . . . .
 C4B C 0.8045(3) 0.0607(2) 0.79272(17) 0.0340(9) Uani 1 1 d . . . . .
 H4BA H 0.863907 0.043812 0.782850 0.041 Uiso 1 1 calc R . . . .
 H4BB H 0.759642 0.034816 0.760374 0.041 Uiso 1 1 calc R . . . .
 C5B C 0.8158(2) 0.14218(18) 0.79973(14) 0.0229(7) Uani 1 1 d . . . . .
 H5B H 0.776604 0.154676 0.771684 0.027 Uiso 1 1 calc R . . . .
 C6B C 0.8992(2) 0.1913(2) 0.81803(14) 0.0234(7) Uani 1 1 d . . . . .
 H6B H 0.907572 0.231281 0.800072 0.028 Uiso 1 1 calc R . . . .
 C7B C 0.9896(2) 0.1716(2) 0.83612(16) 0.0318(8) Uani 1 1 d . . . . .
 H7BA H 1.030779 0.216405 0.856901 0.038 Uiso 1 1 calc R . . . .
 H7BB H 1.019899 0.147444 0.801299 0.038 Uiso 1 1 calc R . . . .
 C8B C 0.9755(3) 0.1212(2) 0.87511(17) 0.0364(9) Uani 1 1 d . . . . .
 H8BA H 0.962398 0.070550 0.850571 0.044 Uiso 1 1 calc R . . . .
 H8BB H 1.033080 0.126997 0.898160 0.044 Uiso 1 1 calc R . . . .
 C9B C 0.7836(3) 0.35417(19) 1.01968(14) 0.0268(7) Uani 1 1 d . . . . .
 H9BA H 0.845681 0.372857 1.011747 0.040 Uiso 1 1 calc GR . . . .
 H9BB H 0.777793 0.365953 1.061224 0.040 Uiso 1 1 calc GR . . . .
 H9BC H 0.739071 0.376110 1.003281 0.040 Uiso 1 1 calc GR . . . .
 C10B C 0.8228(2) 0.2252(2) 1.04096(15) 0.0268(8) Uani 1 1 d . . . . .
 C11B C 0.7846(3) 0.1658(2) 1.05943(17) 0.0354(9) Uani 1 1 d . . . . .
 H11B H 0.724076 0.142199 1.046829 0.042 Uiso 1 1 calc R . . . .
 C12B C 0.8375(4) 0.1418(3) 1.0970(2) 0.0582(14) Uani 1 1 d . . . . .
 H12B H 0.812263 0.101871 1.109417 0.070 Uiso 1 1 calc R . . . .
 C13B C 0.9271(4) 0.1772(4) 1.1158(2) 0.0711(18) Uani 1 1 d . . . . .
 H13B H 0.962352 0.160542 1.140374 0.085 Uiso 1 1 calc R . . . .
 C14B C 0.9646(3) 0.2365(3) 1.0986(2) 0.0586(14) Uani 1 1 d . . . . .
 H14B H 1.024538 0.260648 1.112279 0.070 Uiso 1 1 calc R . . . .
 C15B C 0.9134(3) 0.2608(3) 1.06082(17) 0.0384(10) Uani 1 1 d . . . . .
 H15B H 0.939370 0.300765 1.048736 0.046 Uiso 1 1 calc R . . . .
 C16B C 0.6381(2) 0.22875(18) 0.99720(14) 0.0199(7) Uani 1 1 d . . . . .
 C17B C 0.5896(2) 0.16243(19) 0.96123(15) 0.0252(7) Uani 1 1 d . . . . .
 H17B H 0.619950 0.132661 0.931521 0.030 Uiso 1 1 calc R . . . .
 C18B C 0.4966(2) 0.1408(2) 0.96960(17) 0.0316(8) Uani 1 1 d . . . . .
 H18B H 0.464847 0.096254 0.945856 0.038 Uiso 1 1 calc R . . . .
 C19B C 0.4508(3) 0.1854(2) 1.01328(17) 0.0361(9) Uani 1 1 d . . . . .
 H19B H 0.388229 0.170867 1.018754 0.043 Uiso 1 1 calc R . . . .
 C20B C 0.4978(3) 0.2512(2) 1.04856(17) 0.0378(9) Uani 1 1 d . . . . .
 H20B H 0.466858 0.281256 1.077649 0.045 Uiso 1 1 calc R . . . .
 C21B C 0.5912(2) 0.2727(2) 1.04090(15) 0.0291(8) Uani 1 1 d . . . . .
 H21B H 0.622813 0.316934 1.065223 0.035 Uiso 1 1 calc R . . . .
 C22B C 0.7368(2) 0.28942(19) 0.78601(14) 0.0249(7) Uani 1 1 d . . . . .
 H22D H 0.789133 0.272729 0.764486 0.037 Uiso 1 1 calc GR . . . .
 H22E H 0.725364 0.334232 0.779269 0.037 Uiso 1 1 calc GR . . . .
 H22F H 0.682421 0.252627 0.773253 0.037 Uiso 1 1 calc GR . . . .
 C23B C 0.6555(2) 0.33865(17) 0.89325(13) 0.0183(6) Uani 1 1 d . . . . .
 C24B C 0.5749(2) 0.28616(19) 0.88356(15) 0.0241(7) Uani 1 1 d . . . . .
 H24B H 0.578194 0.237438 0.863161 0.029 Uiso 1 1 calc R . . . .
 C25B C 0.4905(2) 0.3056(2) 0.90386(17) 0.0304(8) Uani 1 1 d . . . . .
 H25B H 0.437293 0.270189 0.896872 0.037 Uiso 1 1 calc R . . . .
 C26B C 0.4852(2) 0.3778(2) 0.93458(16) 0.0281(8) Uani 1 1 d . . . . .
 H26B H 0.428550 0.390861 0.948798 0.034 Uiso 1 1 calc R . . . .
 C27B C 0.5639(2) 0.43042(19) 0.94413(15) 0.0263(7) Uani 1 1 d . . . . .
 H27B H 0.559951 0.479036 0.964468 0.032 Uiso 1 1 calc R . . . .
 C28B C 0.6493(2) 0.41139(18) 0.92356(14) 0.0221(7) Uani 1 1 d . . . . .
 H28B H 0.702073 0.447210 0.930077 0.026 Uiso 1 1 calc R . . . .
 C29B C 0.8566(2) 0.38408(18) 0.88226(14) 0.0205(7) Uani 1 1 d . . . . .
 C30B C 0.8512(3) 0.44689(19) 0.86526(15) 0.0267(7) Uani 1 1 d . . . . .
 H30B H 0.796694 0.451173 0.846573 0.032 Uiso 1 1 calc R . . . .
 C31B C 0.9270(3) 0.5027(2) 0.87628(17) 0.0350(9) Uani 1 1 d . . . . .
 H31B H 0.923561 0.544339 0.864726 0.042 Uiso 1 1 calc R . . . .
 C32B C 1.0077(3) 0.4968(2) 0.90432(18) 0.0389(10) Uani 1 1 d . . . . .
 H32B H 1.058096 0.534828 0.911882 0.047 Uiso 1 1 calc R . . . .
 C33B C 1.0147(3) 0.4350(2) 0.92132(17) 0.0352(9) Uani 1 1 d . . . . .
 H33B H 1.069511 0.431229 0.939910 0.042 Uiso 1 1 calc R . . . .
 C34B C 0.9391(2) 0.3788(2) 0.91043(15) 0.0269(7) Uani 1 1 d . . . . .
 H34B H 0.943339 0.337251 0.921943 0.032 Uiso 1 1 calc R . . . .
 F1 F 0.52237(17) 0.97323(12) 0.86239(12) 0.0477(6) Uani 1 1 d . . . . .
 F2 F 0.4365(2) 0.92880(13) 0.91955(11) 0.0544(7) Uani 1 1 d . . . . .
 F3 F 0.37795(19) 0.93169(14) 0.83901(14) 0.0582(7) Uani 1 1 d . . . . .
 F4 F 0.27171(17) 0.66630(15) 0.80938(18) 0.0760(10) Uani 1 1 d . . . . .
 F5 F 0.3363(2) 0.61571(19) 0.73316(12) 0.0837(12) Uani 1 1 d . . . . .
 F6 F 0.37316(17) 0.60161(13) 0.81452(13) 0.0543(7) Uani 1 1 d . . . . .
 F7 F 0.57052(19) 0.58817(14) 0.57382(11) 0.0505(7) Uani 1 1 d . . . . .
 F8 F 0.51433(14) 0.50912(12) 0.61595(9) 0.0324(5) Uani 1 1 d . . . . .
 F9 F 0.62373(16) 0.48608(14) 0.55647(10) 0.0482(6) Uani 1 1 d . . . . .
 F10 F 0.84023(15) 0.47205(11) 0.73763(10) 0.0363(5) Uani 1 1 d . . . . .
 F11 F 0.91219(16) 0.49461(13) 0.66557(10) 0.0403(5) Uani 1 1 d . . . . .
 F12 F 0.94235(14) 0.56862(12) 0.75245(10) 0.0359(5) Uani 1 1 d . . . . .
 F13 F 1.04918(16) 0.88476(14) 0.68850(10) 0.0454(6) Uani 1 1 d . . . . .
 F14 F 1.04618(17) 0.88083(19) 0.77520(14) 0.0713(10) Uani 1 1 d . . . . .
 F15 F 1.02391(15) 0.97854(12) 0.75303(12) 0.0488(7) Uani 1 1 d . . . . .
 F16 F 0.6548(2) 0.83120(17) 0.59618(13) 0.0413(9) Uani 0.739(5) 1 d . U P A 1
 F16A F 0.7464(18) 0.9044(12) 0.5894(11) 0.032(4) Uani 0.261(5) 1 d . U P A 2
 F17 F 0.7573(6) 0.9258(4) 0.6002(4) 0.0386(17) Uani 0.739(5) 1 d . U P A 1
 F17A F 0.7162(6) 0.9923(5) 0.6612(4) 0.038(2) Uani 0.261(5) 1 d . U P A 2
 F18 F 0.6407(2) 0.9353(2) 0.65553(16) 0.0364(9) Uani 0.739(5) 1 d . U P A 1
 F18A F 0.6203(6) 0.8939(7) 0.6315(5) 0.036(2) Uani 0.261(5) 1 d . U P A 2
 F19 F 0.7233(4) 0.60123(15) 0.93060(14) 0.1056(16) Uani 1 1 d . . . . .
 F20 F 0.7254(3) 0.68015(16) 1.01297(13) 0.0743(10) Uani 1 1 d . . . . .
 F21 F 0.8496(3) 0.6510(2) 0.97680(19) 0.0926(12) Uani 1 1 d . . . . .
 F22 F 0.89631(19) 0.93504(13) 1.02842(10) 0.0496(7) Uani 1 1 d . . . . .
 F23 F 0.9159(2) 0.96137(14) 0.94733(10) 0.0552(7) Uani 1 1 d . . . . .
 F24 F 0.7875(2) 0.97077(13) 0.98911(12) 0.0587(7) Uani 1 1 d . . . . .
 C35 C 0.5926(2) 0.76333(17) 0.79437(13) 0.0186(6) Uani 1 1 d . . . . .
 C36 C 0.5687(2) 0.83350(18) 0.81941(14) 0.0212(7) Uani 1 1 d . . . . .
 H36 H 0.615087 0.874343 0.826118 0.025 Uiso 1 1 calc R . . . .
 C37 C 0.4780(2) 0.84414(18) 0.83458(15) 0.0238(7) Uani 1 1 d . . . . .
 C38 C 0.4064(2) 0.78477(19) 0.82447(15) 0.0236(7) Uani 1 1 d . . . . .
 H38 H 0.345559 0.791732 0.833945 0.028 Uiso 1 1 calc R . . . .
 C39 C 0.4280(2) 0.71541(19) 0.80008(15) 0.0224(7) Uani 1 1 d . . . . .
 C40 C 0.5196(2) 0.70467(18) 0.78588(14) 0.0203(7) Uani 1 1 d . . . . .
 H40 H 0.532137 0.656948 0.770290 0.024 Uiso 1 1 calc R . . . .
 C41 C 0.4554(3) 0.9189(2) 0.86374(17) 0.0318(8) Uani 1 1 d . . . . .
 C42 C 0.3531(2) 0.6494(2) 0.78871(16) 0.0270(8) Uani 1 1 d . . . . .
 C43 C 0.7139(2) 0.67293(17) 0.73906(14) 0.0183(6) Uani 1 1 d . . . . .
 C44 C 0.6547(2) 0.64055(17) 0.68860(14) 0.0198(7) Uani 1 1 d . . . . .
 H44 H 0.607031 0.664821 0.681426 0.024 Uiso 1 1 calc R . . . .
 C45 C 0.6651(2) 0.57336(18) 0.64894(14) 0.0204(7) Uani 1 1 d . . . . .
 C46 C 0.7359(2) 0.53598(17) 0.65701(14) 0.0230(7) Uani 1 1 d . . . . .
 H46 H 0.742322 0.490760 0.630723 0.028 Uiso 1 1 calc R . . . .
 C47 C 0.7973(2) 0.56782(17) 0.70541(14) 0.0206(7) Uani 1 1 d . . . . .
 C48 C 0.7866(2) 0.63465(17) 0.74542(14) 0.0195(6) Uani 1 1 d . . . . .
 H48 H 0.829160 0.654608 0.777439 0.023 Uiso 1 1 calc R . . . .
 C49 C 0.5942(3) 0.5396(2) 0.59889(15) 0.0282(8) Uani 1 1 d . . . . .
 C50 C 0.8722(2) 0.52647(19) 0.71550(15) 0.0254(7) Uani 1 1 d . . . . .
 C51 C 0.7562(2) 0.81181(16) 0.75258(13) 0.0161(6) Uani 1 1 d . . . . .
 C52 C 0.8534(2) 0.83522(16) 0.76037(13) 0.0173(6) Uani 1 1 d . . . . .
 H52 H 0.887314 0.820600 0.786909 0.021 Uiso 1 1 calc R . . . .
 C53 C 0.9005(2) 0.87935(16) 0.72984(13) 0.0173(6) Uani 1 1 d . . . . .
 C54 C 0.8532(2) 0.90033(17) 0.68824(14) 0.0186(6) Uani 1 1 d . . . . .
 H54 H 0.884732 0.928980 0.667043 0.022 Uiso 1 1 calc R . . . .
 C55 C 0.7578(2) 0.87722(18) 0.67938(13) 0.0191(6) Uani 1 1 d . . . . .
 C56 C 0.7104(2) 0.83484(17) 0.71139(13) 0.0180(6) Uani 1 1 d . . . . .
 H56 H 0.645930 0.821423 0.705098 0.022 Uiso 1 1 calc R . . . .
 C57 C 1.0027(2) 0.90642(19) 0.73968(16) 0.0251(7) Uani 1 1 d . . . . .
 C58 C 0.7053(2) 0.8973(2) 0.63461(16) 0.0344(9) Uani 1 1 d . U . . .
 C59 C 0.7472(2) 0.76670(18) 0.85001(14) 0.0200(7) Uani 1 1 d . . . . .
 C60 C 0.7400(2) 0.71084(18) 0.87738(14) 0.0213(7) Uani 1 1 d . . . . .
 H60 H 0.712550 0.663456 0.856362 0.026 Uiso 1 1 calc R . . . .
 C61 C 0.7727(2) 0.72443(19) 0.93485(15) 0.0252(7) Uani 1 1 d . . . . .
 C62 C 0.8131(2) 0.79465(19) 0.96826(15) 0.0247(7) Uani 1 1 d . . . . .
 H62 H 0.835622 0.803580 1.006590 0.030 Uiso 1 1 calc R . . . .
 C63 C 0.8186(2) 0.85061(18) 0.94278(14) 0.0225(7) Uani 1 1 d . . . . .
 C64 C 0.7864(2) 0.83659(18) 0.88503(14) 0.0203(7) Uani 1 1 d . . . . .
 H64 H 0.791255 0.875512 0.869123 0.024 Uiso 1 1 calc R . . . .
 C65 C 0.7657(3) 0.6642(2) 0.96294(17) 0.0361(9) Uani 1 1 d . . . . .
 C66 C 0.8567(3) 0.9287(2) 0.97671(16) 0.0358(9) Uani 1 1 d . . . . .
 B1 B 0.7025(2) 0.75316(19) 0.78376(16) 0.0177(7) Uani 1 1 d . . . . .
 F1B F 0.03613(15) 0.01910(11) 0.63542(11) 0.0414(6) Uani 1 1 d . . . . .
 F2B F -0.0426(2) 0.06123(13) 0.58046(12) 0.0622(8) Uani 1 1 d . . . . .
 F3B F -0.08899(17) 0.06214(14) 0.66412(15) 0.0616(8) Uani 1 1 d . . . . .
 F4B F -0.08564(17) 0.32894(13) 0.67477(12) 0.0543(7) Uani 1 1 d . . . . .
 F5B F -0.0286(2) 0.36199(15) 0.76177(10) 0.0569(8) Uani 1 1 d . . . . .
 F6B F 0.04309(17) 0.40074(13) 0.69708(14) 0.0537(7) Uani 1 1 d . . . . .
 F7B F 0.25988(17) 0.42071(12) 0.91269(9) 0.0379(5) Uani 1 1 d . . . . .
 F8B F 0.22871(14) 0.49196(12) 0.86412(9) 0.0331(5) Uani 1 1 d . . . . .
 F9B F 0.35264(15) 0.52134(13) 0.92083(9) 0.0413(6) Uani 1 1 d . . . . .
 F10B F 0.57692(18) 0.51840(14) 0.75406(15) 0.0604(8) Uani 1 1 d . . . . .
 F11B F 0.64128(17) 0.4692(2) 0.80824(13) 0.0775(11) Uani 1 1 d . . . . .
 F12B F 0.61863(18) 0.41467(14) 0.71830(14) 0.0680(9) Uani 1 1 d . . . . .
 F13B F 0.59279(18) 0.10110(17) 0.80582(13) 0.0662(9) Uani 1 1 d . . . . .
 F14B F 0.5896(2) 0.1022(2) 0.71982(19) 0.1042(16) Uani 1 1 d . . . . .
 F15B F 0.52635(15) 0.00829(12) 0.74429(13) 0.0495(7) Uani 1 1 d . . . . .
 F16B F 0.20890(19) 0.16212(13) 0.89226(10) 0.0486(6) Uani 1 1 d . . . . .
 F17B F 0.28819(16) 0.08020(18) 0.90031(11) 0.0552(8) Uani 1 1 d . . . . .
 F18B F 0.17211(16) 0.05284(14) 0.83856(10) 0.0454(6) Uani 1 1 d . . . . .
 F19B F 0.4086(10) 0.3601(6) 0.5360(5) 0.0370(8) Uani 0.217(4) 1 d . . P B 1
 F19C F 0.3712(3) 0.3247(3) 0.5038(3) 0.088(2) Uani 0.783(4) 1 d . . P B 2
 F20B F 0.3841(15) 0.2733(7) 0.4582(5) 0.0884(18) Uani 0.217(4) 1 d . . P B 1
 F20C F 0.4964(3) 0.27894(17) 0.48047(14) 0.0370(8) Uani 0.783(4) 1 d . . P B 2
 F21B F 0.5109(15) 0.3019(13) 0.5025(10) 0.088(2) Uani 0.217(4) 1 d . . P B 1
 F21C F 0.4952(4) 0.35860(18) 0.56189(15) 0.0884(18) Uani 0.783(4) 1 d . . P B 2
 F22B F 0.39862(17) 0.02267(11) 0.46699(9) 0.0373(5) Uani 1 1 d . . . . .
 F23B F 0.40616(18) 0.00208(11) 0.55050(9) 0.0404(6) Uani 1 1 d . . . . .
 F24B F 0.27361(17) 0.00581(12) 0.51218(10) 0.0428(6) Uani 1 1 d . . . . .
 C35B C 0.1917(2) 0.22913(16) 0.69591(13) 0.0162(6) Uani 1 1 d . . . . .
 C36B C 0.1385(2) 0.15881(17) 0.67392(13) 0.0186(6) Uani 1 1 d . . . . .
 H36B H 0.168428 0.117848 0.667810 0.022 Uiso 1 1 calc R . . . .
 C37B C 0.0429(2) 0.14816(17) 0.66098(14) 0.0198(7) Uani 1 1 d . . . . .
 C38B C -0.0052(2) 0.20770(18) 0.67106(14) 0.0201(7) Uani 1 1 d . . . . .
 H38B H -0.069511 0.200736 0.663310 0.024 Uiso 1 1 calc R . . . .
 C39B C 0.0450(2) 0.27731(17) 0.69287(13) 0.0187(6) Uani 1 1 d . . . . .
 C40B C 0.1415(2) 0.28782(17) 0.70420(13) 0.0163(6) Uani 1 1 d . . . . .
 H40B H 0.173663 0.335586 0.717759 0.020 Uiso 1 1 calc R . . . .
 C41B C -0.0111(3) 0.0734(2) 0.63543(17) 0.0306(8) Uani 1 1 d . . . . .
 C42B C -0.0057(2) 0.34246(18) 0.70674(14) 0.0226(7) Uani 1 1 d . . . . .
 C43B C 0.3543(2) 0.31875(17) 0.74649(13) 0.0164(6) Uani 1 1 d . . . . .
 C44B C 0.3107(2) 0.35711(17) 0.79593(13) 0.0175(6) Uani 1 1 d . . . . .
 H44B H 0.252275 0.336414 0.804306 0.021 Uiso 1 1 calc R . . . .
 C45B C 0.3522(2) 0.42500(17) 0.83266(13) 0.0184(6) Uani 1 1 d . . . . .
 C46B C 0.4394(2) 0.45748(17) 0.82261(14) 0.0201(7) Uani 1 1 d . . . . .
 H46B H 0.466526 0.503345 0.846861 0.024 Uiso 1 1 calc R . . . .
 C47B C 0.4856(2) 0.41967(17) 0.77518(14) 0.0197(6) Uani 1 1 d . . . . .
 C48B C 0.4437(2) 0.35163(17) 0.73838(14) 0.0181(6) Uani 1 1 d . . . . .
 H48B H 0.476461 0.327225 0.707271 0.022 Uiso 1 1 calc R . . . .
 C49B C 0.2991(2) 0.46441(19) 0.88221(15) 0.0247(7) Uani 1 1 d . . . . .
 C50B C 0.5793(2) 0.45496(18) 0.76363(15) 0.0237(7) Uani 1 1 d . . . . .
 C51B C 0.3341(2) 0.18104(16) 0.74024(13) 0.0154(6) Uani 1 1 d . . . . .
 C52B C 0.4192(2) 0.15348(16) 0.73236(14) 0.0178(6) Uani 1 1 d . . . . .
 H52B H 0.458764 0.164945 0.704817 0.021 Uiso 1 1 calc R . . . .
 C53B C 0.4463(2) 0.10967(17) 0.76439(14) 0.0197(7) Uani 1 1 d . . . . .
 C54B C 0.3910(2) 0.09289(17) 0.80710(14) 0.0194(6) Uani 1 1 d . . . . .
 H54B H 0.409328 0.063919 0.828826 0.023 Uiso 1 1 calc R . . . .
 C55B C 0.3076(2) 0.12059(17) 0.81637(13) 0.0176(6) Uani 1 1 d . . . . .
 C56B C 0.2799(2) 0.16319(16) 0.78325(13) 0.0164(6) Uani 1 1 d . . . . .
 H56B H 0.222974 0.180373 0.790136 0.020 Uiso 1 1 calc R . . . .
 C57B C 0.5357(2) 0.0785(2) 0.75357(18) 0.0295(8) Uani 1 1 d . . . . .
 C58B C 0.2456(2) 0.10310(19) 0.86147(14) 0.0215(7) Uani 1 1 d . . . . .
 C59B C 0.3443(2) 0.21483(17) 0.63889(13) 0.0171(6) Uani 1 1 d . . . . .
 C60B C 0.3737(2) 0.26543(17) 0.60848(14) 0.0185(6) Uani 1 1 d . . . . .
 H60B H 0.371935 0.315086 0.626362 0.022 Uiso 1 1 calc R . . . .
 C61B C 0.4056(2) 0.24324(18) 0.55199(14) 0.0226(7) Uani 1 1 d . . . . .
 C62B C 0.4067(2) 0.16987(18) 0.52271(14) 0.0213(7) Uani 1 1 d . . . . .
 H62B H 0.429579 0.155457 0.485508 0.026 Uiso 1 1 calc R . . . .
 C63B C 0.3727(2) 0.11851(17) 0.55071(14) 0.0202(7) Uani 1 1 d . . . . .
 C64B C 0.3433(2) 0.14079(17) 0.60729(14) 0.0200(7) Uani 1 1 d . . . . .
 H64B H 0.322017 0.105014 0.625114 0.024 Uiso 1 1 calc R . . . .
 C65B C 0.4381(3) 0.3001(2) 0.52247(18) 0.0394(10) Uani 1 1 d . . . . .
 C66B C 0.3639(3) 0.03793(18) 0.51980(15) 0.0264(7) Uani 1 1 d . . . . .
 B1B B 0.3059(2) 0.23714(19) 0.70525(15) 0.0169(7) Uani 1 1 d . . . . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 Ir1 P1 2.3263(7) . ?
 Ir1 P2 2.3263(8) . ?
 Ir1 C1 2.218(3) . ?
 Ir1 C2 2.206(3) . ?
 Ir1 C5 2.216(3) . ?
 Ir1 C6 2.205(3) . ?
 P1 C9 1.823(3) . ?
 P1 C10 1.832(3) . ?
 P1 C16 1.825(3) . ?
 P2 C22 1.825(3) . ?
 P2 C23 1.822(3) . ?
 P2 C29 1.820(3) . ?
 C1 C2 1.383(5) . ?
 C1 C8 1.517(5) . ?
 C2 C3 1.503(5) . ?
 C3 C4 1.539(5) . ?
 C4 C5 1.516(5) . ?
 C5 C6 1.394(5) . ?
 C6 C7 1.508(5) . ?
 C7 C8 1.531(6) . ?
 C10 C11 1.385(5) . ?
 C10 C15 1.400(5) . ?
 C11 C12 1.388(5) . ?
 C12 C13 1.376(6) . ?
 C13 C14 1.387(6) . ?
 C14 C15 1.378(5) . ?
 C16 C17 1.395(5) . ?
 C16 C21 1.391(5) . ?
 C17 C18 1.389(5) . ?
 C18 C19 1.377(5) . ?
 C19 C20 1.381(5) . ?
 C20 C21 1.383(5) . ?
 C23 C24 1.409(4) . ?
 C23 C28 1.388(4) . ?
 C24 C25 1.386(5) . ?
 C25 C26 1.380(5) . ?
 C26 C27 1.385(5) . ?
 C27 C28 1.389(5) . ?
 C29 C30 1.392(5) . ?
 C29 C34 1.395(5) . ?
 C30 C31 1.386(5) . ?
 C31 C32 1.381(6) . ?
 C32 C33 1.383(5) . ?
 C33 C34 1.387(5) . ?
 Ir1B P1B 2.3232(8) . ?
 Ir1B P2B 2.3232(8) . ?
 Ir1B C1B 2.227(3) . ?
 Ir1B C2B 2.208(3) . ?
 Ir1B C5B 2.220(3) . ?
 Ir1B C6B 2.207(3) . ?
 P1B C9B 1.821(3) . ?
 P1B C10B 1.829(3) . ?
 P1B C16B 1.818(3) . ?
 P2B C22B 1.830(3) . ?
 P2B C23B 1.824(3) . ?
 P2B C29B 1.821(3) . ?
 C1B C2B 1.377(6) . ?
 C1B C8B 1.518(5) . ?
 C2B C3B 1.508(6) . ?
 C3B C4B 1.534(6) . ?
 C4B C5B 1.512(5) . ?
 C5B C6B 1.399(5) . ?
 C6B C7B 1.509(5) . ?
 C7B C8B 1.527(6) . ?
 C10B C11B 1.388(6) . ?
 C10B C15B 1.397(5) . ?
 C11B C12B 1.397(6) . ?
 C12B C13B 1.380(8) . ?
 C13B C14B 1.366(8) . ?
 C14B C15B 1.389(6) . ?
 C16B C17B 1.396(5) . ?
 C16B C21B 1.389(5) . ?
 C17B C18B 1.384(5) . ?
 C18B C19B 1.385(5) . ?
 C19B C20B 1.375(6) . ?
 C20B C21B 1.385(5) . ?
 C23B C24B 1.396(5) . ?
 C23B C28B 1.392(5) . ?
 C24B C25B 1.380(5) . ?
 C25B C26B 1.382(5) . ?
 C26B C27B 1.379(5) . ?
 C27B C28B 1.393(5) . ?
 C29B C30B 1.397(5) . ?
 C29B C34B 1.398(5) . ?
 C30B C31B 1.384(5) . ?
 C31B C32B 1.378(6) . ?
 C32B C33B 1.382(6) . ?
 C33B C34B 1.385(5) . ?
 F1 C41 1.326(4) . ?
 F2 C41 1.329(4) . ?
 F3 C41 1.351(5) . ?
 F4 C42 1.328(4) . ?
 F5 C42 1.300(5) . ?
 F6 C42 1.312(4) . ?
 F7 C49 1.332(4) . ?
 F8 C49 1.340(4) . ?
 F9 C49 1.340(4) . ?
 F10 C50 1.335(4) . ?
 F11 C50 1.350(4) . ?
 F12 C50 1.340(4) . ?
 F13 C57 1.386(4) . ?
 F14 C57 1.301(4) . ?
 F15 C57 1.319(4) . ?
 F16 C58 1.425(5) . ?
 F16A C58 1.27(3) . ?
 F17 C58 1.303(10) . ?
 F17A C58 1.735(10) . ?
 F18 C58 1.285(5) . ?
 F18A C58 1.223(9) . ?
 F19 C65 1.292(5) . ?
 F20 C65 1.310(5) . ?
 F21 C65 1.335(5) . ?
 F22 C66 1.325(4) . ?
 F23 C66 1.318(5) . ?
 F24 C66 1.360(5) . ?
 C35 C36 1.403(5) . ?
 C35 C40 1.395(5) . ?
 C35 B1 1.644(5) . ?
 C36 C37 1.393(5) . ?
 C37 C38 1.388(5) . ?
 C37 C41 1.489(5) . ?
 C38 C39 1.374(5) . ?
 C39 C40 1.400(5) . ?
 C39 C42 1.502(5) . ?
 C43 C44 1.403(5) . ?
 C43 C48 1.402(5) . ?
 C43 B1 1.632(4) . ?
 C44 C45 1.391(5) . ?
 C45 C46 1.379(5) . ?
 C45 C49 1.497(5) . ?
 C46 C47 1.384(5) . ?
 C47 C48 1.390(5) . ?
 C47 C50 1.494(5) . ?
 C51 C52 1.407(4) . ?
 C51 C56 1.394(4) . ?
 C51 B1 1.639(5) . ?
 C52 C53 1.387(4) . ?
 C53 C54 1.390(4) . ?
 C53 C57 1.488(4) . ?
 C54 C55 1.382(4) . ?
 C55 C56 1.392(5) . ?
 C55 C58 1.481(5) . ?
 C59 C60 1.407(5) . ?
 C59 C64 1.394(5) . ?
 C59 B1 1.641(5) . ?
 C60 C61 1.389(5) . ?
 C61 C62 1.392(5) . ?
 C61 C65 1.496(5) . ?
 C62 C63 1.379(5) . ?
 C63 C64 1.391(5) . ?
 C63 C66 1.502(5) . ?
 F1B C41B 1.330(4) . ?
 F2B C41B 1.332(4) . ?
 F3B C41B 1.348(5) . ?
 F4B C42B 1.332(4) . ?
 F5B C42B 1.318(4) . ?
 F6B C42B 1.318(4) . ?
 F7B C49B 1.339(4) . ?
 F8B C49B 1.340(4) . ?
 F9B C49B 1.342(4) . ?
 F10B C50B 1.313(4) . ?
 F11B C50B 1.327(4) . ?
 F12B C50B 1.321(4) . ?
 F13B C57B 1.413(5) . ?
 F14B C57B 1.262(4) . ?
 F15B C57B 1.290(4) . ?
 F16B C58B 1.344(4) . ?
 F17B C58B 1.323(4) . ?
 F18B C58B 1.322(4) . ?
 F19B C65B 1.245(12) . ?
 F19C C65B 1.269(6) . ?
 F20B C65B 1.625(16) . ?
 F20C C65B 1.326(5) . ?
 F21B C65B 1.16(2) . ?
 F21C C65B 1.390(6) . ?
 F22B C66B 1.331(4) . ?
 F23B C66B 1.344(4) . ?
 F24B C66B 1.349(4) . ?
 C35B C36B 1.405(4) . ?
 C35B C40B 1.398(4) . ?
 C35B B1B 1.645(5) . ?
 C36B C37B 1.387(4) . ?
 C37B C38B 1.390(5) . ?
 C37B C41B 1.484(5) . ?
 C38B C39B 1.377(5) . ?
 C39B C40B 1.395(4) . ?
 C39B C42B 1.501(4) . ?
 C43B C44B 1.406(4) . ?
 C43B C48B 1.396(4) . ?
 C43B B1B 1.641(4) . ?
 C44B C45B 1.389(4) . ?
 C45B C46B 1.380(5) . ?
 C45B C49B 1.492(4) . ?
 C46B C47B 1.390(5) . ?
 C47B C48B 1.394(4) . ?
 C47B C50B 1.492(5) . ?
 C51B C52B 1.404(4) . ?
 C51B C56B 1.391(4) . ?
 C51B B1B 1.641(4) . ?
 C52B C53B 1.388(4) . ?
 C53B C54B 1.386(5) . ?
 C53B C57B 1.498(5) . ?
 C54B C55B 1.382(4) . ?
 C55B C56B 1.392(4) . ?
 C55B C58B 1.491(4) . ?
 C59B C60B 1.401(4) . ?
 C59B C64B 1.402(4) . ?
 C59B B1B 1.643(5) . ?
 C60B C61B 1.397(5) . ?
 C61B C62B 1.383(5) . ?
 C61B C65B 1.494(5) . ?
 C62B C63B 1.387(5) . ?
 C63B C64B 1.385(5) . ?
 C63B C66B 1.496(5) . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 P1 Ir1 P2 93.28(3) . . ?
 C1 Ir1 P1 93.09(9) . . ?
 C1 Ir1 P2 160.05(10) . . ?
 C2 Ir1 P1 90.66(9) . . ?
 C2 Ir1 P2 162.10(9) . . ?
 C2 Ir1 C1 36.45(13) . . ?
 C2 Ir1 C5 79.55(12) . . ?
 C5 Ir1 P1 164.44(9) . . ?
 C5 Ir1 P2 92.57(9) . . ?
 C5 Ir1 C1 86.22(12) . . ?
 C6 Ir1 P1 157.97(9) . . ?
 C6 Ir1 P2 87.73(9) . . ?
 C6 Ir1 C1 79.39(13) . . ?
 C6 Ir1 C2 95.10(13) . . ?
 C6 Ir1 C5 36.77(12) . . ?
 C9 P1 Ir1 116.57(11) . . ?
 C9 P1 C10 100.47(15) . . ?
 C9 P1 C16 105.03(15) . . ?
 C10 P1 Ir1 115.43(10) . . ?
 C16 P1 Ir1 113.79(10) . . ?
 C16 P1 C10 103.83(14) . . ?
 C22 P2 Ir1 116.36(11) . . ?
 C23 P2 Ir1 117.34(10) . . ?
 C23 P2 C22 100.27(15) . . ?
 C29 P2 Ir1 110.61(11) . . ?
 C29 P2 C22 102.81(16) . . ?
 C29 P2 C23 108.01(15) . . ?
 C2 C1 Ir1 71.31(18) . . ?
 C2 C1 C8 124.1(3) . . ?
 C8 C1 Ir1 113.1(2) . . ?
 C1 C2 Ir1 72.25(19) . . ?
 C1 C2 C3 125.2(3) . . ?
 C3 C2 Ir1 109.7(2) . . ?
 C2 C3 C4 113.7(3) . . ?
 C5 C4 C3 112.6(3) . . ?
 C4 C5 Ir1 113.3(2) . . ?
 C6 C5 Ir1 71.19(18) . . ?
 C6 C5 C4 125.1(3) . . ?
 C5 C6 Ir1 72.04(18) . . ?
 C5 C6 C7 125.2(3) . . ?
 C7 C6 Ir1 109.7(2) . . ?
 C6 C7 C8 113.0(3) . . ?
 C1 C8 C7 112.5(3) . . ?
 C11 C10 P1 122.2(3) . . ?
 C11 C10 C15 118.7(3) . . ?
 C15 C10 P1 119.0(3) . . ?
 C10 C11 C12 120.8(3) . . ?
 C13 C12 C11 119.9(4) . . ?
 C12 C13 C14 120.0(3) . . ?
 C15 C14 C13 120.2(4) . . ?
 C14 C15 C10 120.4(4) . . ?
 C17 C16 P1 118.7(2) . . ?
 C21 C16 P1 122.1(2) . . ?
 C21 C16 C17 119.1(3) . . ?
 C18 C17 C16 120.1(3) . . ?
 C19 C18 C17 120.3(3) . . ?
 C18 C19 C20 119.8(3) . . ?
 C19 C20 C21 120.5(3) . . ?
 C20 C21 C16 120.1(3) . . ?
 C24 C23 P2 116.4(2) . . ?
 C28 C23 P2 124.8(2) . . ?
 C28 C23 C24 118.8(3) . . ?
 C25 C24 C23 120.2(3) . . ?
 C26 C25 C24 120.3(3) . . ?
 C25 C26 C27 119.8(3) . . ?
 C26 C27 C28 120.5(3) . . ?
 C23 C28 C27 120.3(3) . . ?
 C30 C29 P2 122.5(3) . . ?
 C30 C29 C34 118.6(3) . . ?
 C34 C29 P2 118.7(2) . . ?
 C31 C30 C29 120.3(3) . . ?
 C32 C31 C30 120.3(3) . . ?
 C31 C32 C33 120.4(3) . . ?
 C32 C33 C34 119.3(3) . . ?
 C33 C34 C29 121.2(3) . . ?
 P2B Ir1B P1B 92.85(3) . . ?
 C1B Ir1B P1B 93.24(9) . . ?
 C1B Ir1B P2B 160.06(11) . . ?
 C2B Ir1B P1B 90.71(10) . . ?
 C2B Ir1B P2B 162.51(10) . . ?
 C2B Ir1B C1B 36.19(14) . . ?
 C2B Ir1B C5B 79.95(13) . . ?
 C5B Ir1B P1B 164.51(9) . . ?
 C5B Ir1B P2B 92.58(9) . . ?
 C5B Ir1B C1B 86.51(13) . . ?
 C6B Ir1B P1B 157.96(9) . . ?
 C6B Ir1B P2B 87.83(10) . . ?
 C6B Ir1B C1B 79.51(13) . . ?
 C6B Ir1B C2B 95.23(13) . . ?
 C6B Ir1B C5B 36.86(13) . . ?
 C9B P1B Ir1B 116.85(12) . . ?
 C9B P1B C10B 100.70(17) . . ?
 C10B P1B Ir1B 114.02(11) . . ?
 C16B P1B Ir1B 114.55(11) . . ?
 C16B P1B C9B 104.62(16) . . ?
 C16B P1B C10B 104.40(16) . . ?
 C22B P2B Ir1B 116.70(11) . . ?
 C23B P2B Ir1B 116.78(10) . . ?
 C23B P2B C22B 99.84(15) . . ?
 C29B P2B Ir1B 110.72(11) . . ?
 C29B P2B C22B 103.26(16) . . ?
 C29B P2B C23B 108.20(15) . . ?
 C2B C1B Ir1B 71.15(19) . . ?
 C2B C1B C8B 123.9(4) . . ?
 C8B C1B Ir1B 112.5(2) . . ?
 C1B C2B Ir1B 72.7(2) . . ?
 C1B C2B C3B 125.2(3) . . ?
 C3B C2B Ir1B 109.2(2) . . ?
 C2B C3B C4B 113.5(3) . . ?
 C5B C4B C3B 113.5(3) . . ?
 C4B C5B Ir1B 112.5(2) . . ?
 C6B C5B Ir1B 71.06(18) . . ?
 C6B C5B C4B 124.7(3) . . ?
 C5B C6B Ir1B 72.08(18) . . ?
 C5B C6B C7B 125.2(3) . . ?
 C7B C6B Ir1B 109.7(2) . . ?
 C6B C7B C8B 113.0(3) . . ?
 C1B C8B C7B 113.0(3) . . ?
 C11B C10B P1B 121.9(3) . . ?
 C11B C10B C15B 119.5(3) . . ?
 C15B C10B P1B 118.4(3) . . ?
 C10B C11B C12B 119.7(4) . . ?
 C13B C12B C11B 119.9(5) . . ?
 C14B C13B C12B 120.7(4) . . ?
 C13B C14B C15B 120.2(5) . . ?
 C14B C15B C10B 119.9(4) . . ?
 C17B C16B P1B 119.6(2) . . ?
 C21B C16B P1B 121.5(3) . . ?
 C21B C16B C17B 118.9(3) . . ?
 C18B C17B C16B 120.2(3) . . ?
 C17B C18B C19B 120.1(4) . . ?
 C20B C19B C18B 120.0(4) . . ?
 C19B C20B C21B 120.2(3) . . ?
 C20B C21B C16B 120.6(3) . . ?
 C24B C23B P2B 116.6(2) . . ?
 C28B C23B P2B 124.5(3) . . ?
 C28B C23B C24B 118.8(3) . . ?
 C25B C24B C23B 120.9(3) . . ?
 C24B C25B C26B 119.9(3) . . ?
 C27B C26B C25B 119.9(3) . . ?
 C26B C27B C28B 120.6(3) . . ?
 C23B C28B C27B 119.9(3) . . ?
 C30B C29B P2B 121.9(3) . . ?
 C30B C29B C34B 119.2(3) . . ?
 C34B C29B P2B 118.8(3) . . ?
 C31B C30B C29B 119.9(4) . . ?
 C32B C31B C30B 120.3(4) . . ?
 C31B C32B C33B 120.8(3) . . ?
 C32B C33B C34B 119.4(4) . . ?
 C33B C34B C29B 120.6(4) . . ?
 C36 C35 B1 120.3(3) . . ?
 C40 C35 C36 115.7(3) . . ?
 C40 C35 B1 123.7(3) . . ?
 C37 C36 C35 122.3(3) . . ?
 C36 C37 C41 121.2(3) . . ?
 C38 C37 C36 120.7(3) . . ?
 C38 C37 C41 118.0(3) . . ?
 C39 C38 C37 118.1(3) . . ?
 C38 C39 C40 121.1(3) . . ?
 C38 C39 C42 120.1(3) . . ?
 C40 C39 C42 118.8(3) . . ?
 C35 C40 C39 122.1(3) . . ?
 F1 C41 F2 106.9(3) . . ?
 F1 C41 F3 105.7(3) . . ?
 F1 C41 C37 114.1(3) . . ?
 F2 C41 F3 104.5(3) . . ?
 F2 C41 C37 112.6(3) . . ?
 F3 C41 C37 112.2(3) . . ?
 F4 C42 C39 112.8(3) . . ?
 F5 C42 F4 105.8(3) . . ?
 F5 C42 F6 108.4(3) . . ?
 F5 C42 C39 112.3(3) . . ?
 F6 C42 F4 104.3(3) . . ?
 F6 C42 C39 112.6(3) . . ?
 C44 C43 B1 121.2(3) . . ?
 C48 C43 C44 115.5(3) . . ?
 C48 C43 B1 123.1(3) . . ?
 C45 C44 C43 122.2(3) . . ?
 C44 C45 C49 118.8(3) . . ?
 C46 C45 C44 121.1(3) . . ?
 C46 C45 C49 120.0(3) . . ?
 C45 C46 C47 118.0(3) . . ?
 C46 C47 C48 121.1(3) . . ?
 C46 C47 C50 118.3(3) . . ?
 C48 C47 C50 120.6(3) . . ?
 C47 C48 C43 122.1(3) . . ?
 F7 C49 F8 105.9(3) . . ?
 F7 C49 F9 106.7(3) . . ?
 F7 C49 C45 112.9(3) . . ?
 F8 C49 C45 111.8(3) . . ?
 F9 C49 F8 106.3(3) . . ?
 F9 C49 C45 112.7(3) . . ?
 F10 C50 F11 105.8(3) . . ?
 F10 C50 F12 106.1(3) . . ?
 F10 C50 C47 112.6(3) . . ?
 F11 C50 C47 112.2(3) . . ?
 F12 C50 F11 105.9(3) . . ?
 F12 C50 C47 113.5(3) . . ?
 C52 C51 B1 122.1(3) . . ?
 C56 C51 C52 115.6(3) . . ?
 C56 C51 B1 121.9(3) . . ?
 C53 C52 C51 122.3(3) . . ?
 C52 C53 C54 120.8(3) . . ?
 C52 C53 C57 122.3(3) . . ?
 C54 C53 C57 116.9(3) . . ?
 C55 C54 C53 117.8(3) . . ?
 C54 C55 C56 121.1(3) . . ?
 C54 C55 C58 119.4(3) . . ?
 C56 C55 C58 119.4(3) . . ?
 C55 C56 C51 122.3(3) . . ?
 F13 C57 C53 111.5(3) . . ?
 F14 C57 F13 102.8(3) . . ?
 F14 C57 F15 111.5(3) . . ?
 F14 C57 C53 115.3(3) . . ?
 F15 C57 F13 100.8(3) . . ?
 F15 C57 C53 113.5(3) . . ?
 F16 C58 C55 107.8(3) . . ?
 F16A C58 F17A 88.7(10) . . ?
 F16A C58 C55 118.8(13) . . ?
 F17 C58 F16 104.1(4) . . ?
 F17 C58 C55 114.8(5) . . ?
 F18 C58 F16 103.3(4) . . ?
 F18 C58 F17 112.1(6) . . ?
 F18 C58 C55 113.5(3) . . ?
 F18A C58 F16A 115.0(13) . . ?
 F18A C58 F17A 89.3(7) . . ?
 F18A C58 C55 124.7(5) . . ?
 C55 C58 F17A 103.7(4) . . ?
 C60 C59 B1 122.7(3) . . ?
 C64 C59 C60 115.5(3) . . ?
 C64 C59 B1 121.5(3) . . ?
 C61 C60 C59 121.9(3) . . ?
 C60 C61 C62 121.1(3) . . ?
 C60 C61 C65 121.2(3) . . ?
 C62 C61 C65 117.8(3) . . ?
 C63 C62 C61 118.0(3) . . ?
 C62 C63 C64 120.7(3) . . ?
 C62 C63 C66 121.4(3) . . ?
 C64 C63 C66 117.9(3) . . ?
 C63 C64 C59 122.8(3) . . ?
 F19 C65 F20 107.9(4) . . ?
 F19 C65 F21 104.6(4) . . ?
 F19 C65 C61 114.6(3) . . ?
 F20 C65 F21 103.7(4) . . ?
 F20 C65 C61 113.0(3) . . ?
 F21 C65 C61 112.2(3) . . ?
 F22 C66 F24 104.6(3) . . ?
 F22 C66 C63 113.2(3) . . ?
 F23 C66 F22 109.4(3) . . ?
 F23 C66 F24 104.8(3) . . ?
 F23 C66 C63 112.8(3) . . ?
 F24 C66 C63 111.3(3) . . ?
 C43 B1 C35 112.7(3) . . ?
 C43 B1 C51 104.0(2) . . ?
 C43 B1 C59 113.0(3) . . ?
 C51 B1 C35 112.2(3) . . ?
 C51 B1 C59 111.8(3) . . ?
 C59 B1 C35 103.4(2) . . ?
 C36B C35B B1B 119.4(3) . . ?
 C40B C35B C36B 115.3(3) . . ?
 C40B C35B B1B 125.1(3) . . ?
 C37B C36B C35B 122.5(3) . . ?
 C36B C37B C38B 120.7(3) . . ?
 C36B C37B C41B 121.5(3) . . ?
 C38B C37B C41B 117.8(3) . . ?
 C39B C38B C37B 118.1(3) . . ?
 C38B C39B C40B 121.0(3) . . ?
 C38B C39B C42B 119.2(3) . . ?
 C40B C39B C42B 119.7(3) . . ?
 C39B C40B C35B 122.3(3) . . ?
 F1B C41B F2B 106.8(3) . . ?
 F1B C41B F3B 105.7(3) . . ?
 F1B C41B C37B 114.2(3) . . ?
 F2B C41B F3B 104.1(3) . . ?
 F2B C41B C37B 112.8(3) . . ?
 F3B C41B C37B 112.4(3) . . ?
 F4B C42B C39B 112.3(3) . . ?
 F5B C42B F4B 105.8(3) . . ?
 F5B C42B C39B 111.9(3) . . ?
 F6B C42B F4B 105.8(3) . . ?
 F6B C42B F5B 107.4(3) . . ?
 F6B C42B C39B 113.1(3) . . ?
 C44B C43B B1B 121.2(3) . . ?
 C48B C43B C44B 115.7(3) . . ?
 C48B C43B B1B 122.9(3) . . ?
 C45B C44B C43B 122.0(3) . . ?
 C44B C45B C49B 118.8(3) . . ?
 C46B C45B C44B 121.2(3) . . ?
 C46B C45B C49B 119.9(3) . . ?
 C45B C46B C47B 118.1(3) . . ?
 C46B C47B C48B 120.6(3) . . ?
 C46B C47B C50B 118.3(3) . . ?
 C48B C47B C50B 121.1(3) . . ?
 C47B C48B C43B 122.4(3) . . ?
 F7B C49B F8B 105.6(3) . . ?
 F7B C49B F9B 106.4(3) . . ?
 F7B C49B C45B 112.7(3) . . ?
 F8B C49B F9B 106.2(3) . . ?
 F8B C49B C45B 112.4(3) . . ?
 F9B C49B C45B 112.9(3) . . ?
 F10B C50B F11B 105.4(3) . . ?
 F10B C50B F12B 106.3(3) . . ?
 F10B C50B C47B 112.7(3) . . ?
 F11B C50B C47B 112.7(3) . . ?
 F12B C50B F11B 104.8(3) . . ?
 F12B C50B C47B 114.2(3) . . ?
 C52B C51B B1B 121.6(3) . . ?
 C56B C51B C52B 115.7(3) . . ?
 C56B C51B B1B 122.5(3) . . ?
 C53B C52B C51B 122.0(3) . . ?
 C52B C53B C57B 121.1(3) . . ?
 C54B C53B C52B 121.0(3) . . ?
 C54B C53B C57B 117.9(3) . . ?
 C55B C54B C53B 117.9(3) . . ?
 C54B C55B C56B 120.8(3) . . ?
 C54B C55B C58B 119.5(3) . . ?
 C56B C55B C58B 119.6(3) . . ?
 C51B C56B C55B 122.5(3) . . ?
 F13B C57B C53B 109.8(3) . . ?
 F14B C57B F13B 100.9(4) . . ?
 F14B C57B F15B 114.3(4) . . ?
 F14B C57B C53B 116.0(3) . . ?
 F15B C57B F13B 98.8(3) . . ?
 F15B C57B C53B 114.4(3) . . ?
 F16B C58B C55B 111.5(3) . . ?
 F17B C58B F16B 106.1(3) . . ?
 F17B C58B C55B 114.1(3) . . ?
 F18B C58B F16B 104.3(3) . . ?
 F18B C58B F17B 107.2(3) . . ?
 F18B C58B C55B 112.9(3) . . ?
 C60B C59B C64B 115.4(3) . . ?
 C60B C59B B1B 124.2(3) . . ?
 C64B C59B B1B 120.3(3) . . ?
 C61B C60B C59B 121.7(3) . . ?
 C60B C61B C65B 119.1(3) . . ?
 C62B C61B C60B 121.5(3) . . ?
 C62B C61B C65B 119.4(3) . . ?
 C61B C62B C63B 117.7(3) . . ?
 C62B C63B C66B 120.7(3) . . ?
 C64B C63B C62B 120.6(3) . . ?
 C64B C63B C66B 118.6(3) . . ?
 C63B C64B C59B 123.0(3) . . ?
 F19B C65B F20B 92.6(9) . . ?
 F19B C65B C61B 121.0(6) . . ?
 F19C C65B F20C 110.7(4) . . ?
 F19C C65B F21C 108.5(4) . . ?
 F19C C65B C61B 112.9(4) . . ?
 F20C C65B F21C 101.1(4) . . ?
 F20C C65B C61B 113.8(3) . . ?
 F21B C65B F19B 113.9(12) . . ?
 F21B C65B F20B 92.2(14) . . ?
 F21B C65B C61B 120.1(9) . . ?
 F21C C65B C61B 109.0(3) . . ?
 C61B C65B F20B 106.8(5) . . ?
 F22B C66B F23B 107.4(3) . . ?
 F22B C66B F24B 106.6(3) . . ?
 F22B C66B C63B 113.6(3) . . ?
 F23B C66B F24B 105.3(3) . . ?
 F23B C66B C63B 112.4(3) . . ?
 F24B C66B C63B 111.1(3) . . ?
 C43B B1B C35B 113.2(2) . . ?
 C43B B1B C59B 113.5(3) . . ?
 C51B B1B C35B 111.0(2) . . ?
 C51B B1B C43B 104.0(2) . . ?
 C51B B1B C59B 110.1(2) . . ?
 C59B B1B C35B 105.2(2) . . ?

_olex2_date_sample_data_collection  2018-09-20
_olex2_exptl_crystal_mounting_method  'mounted in a polyimide loop'
_olex2_submission_special_instructions  'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max  1.195
_oxdiff_exptl_absorpt_empirical_full_min  0.908

data_1c
_audit_creation_date               2019-09-18
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2018/1'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C24 H34 Ir P2, C32 H12 B F24, 0.5(C4 H10 O)'
_chemical_formula_sum              'C58 H51 B F24 Ir O0.50 P2'
_chemical_formula_weight           1476.93
_chemical_absolute_configuration   ad
_chemical_melting_point            ?
_chemical_oxdiff_formula           C58H80BF24IrO1P2
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'B' 'B' 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'F' 'F' 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Ir' 'Ir' -1.4442 7.9887
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system        'monoclinic'
_space_group_IT_number             4
_space_group_name_H-M_alt          'P 1 21 1'
_space_group_name_Hall             'P 2yb'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y+1/2, -z'

_cell_length_a                     12.17636(16)
_cell_length_b                     38.6268(5)
_cell_length_c                     12.77708(18)
_cell_angle_alpha                  90
_cell_angle_beta                   100.2564(13)
_cell_angle_gamma                  90
_cell_volume                       5913.46(15)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      41471
_cell_measurement_temperature      100.4(8)
_cell_measurement_theta_max        27.6550
_cell_measurement_theta_min        2.5470
_shelx_estimated_absorpt_T_max     0.577
_shelx_estimated_absorpt_T_min     0.459
_exptl_absorpt_coefficient_mu      2.427
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.63724
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              orange
_exptl_crystal_colour_primary      orange
_exptl_crystal_density_diffrn      1.659
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               2924
loop_
  _exptl_crystal_face_index_h
  _exptl_crystal_face_index_k
  _exptl_crystal_face_index_l
  _exptl_crystal_face_perp_dist
 -2 53 4 0.0932
 14 6 -12 0.1182
 -17 -3 1 0.1081
 -7 -13 -14 0.1778
 2 11 -18 0.1905
 9 12 13 0.1156
 -8 13 17 0.1599
 14 -20 5 0.0829
 -7 -49 -1 0.1701
 -1 -31 15 0.1765
 1 -38 -13 0.1678

_exptl_crystal_size_max            0.38
_exptl_crystal_size_mid            0.297
_exptl_crystal_size_min            0.255
loop_
  _exptl_oxdiff_crystal_face_indexfrac_h
  _exptl_oxdiff_crystal_face_indexfrac_k
  _exptl_oxdiff_crystal_face_indexfrac_l
  _exptl_oxdiff_crystal_face_x
  _exptl_oxdiff_crystal_face_y
  _exptl_oxdiff_crystal_face_z
 -2.0017 52.9545 3.9914 0.7419 -0.4847 0.4634
 13.9909 5.9871 -11.9913 -0.2747 -0.7552 -0.5573
 -16.9887 -2.9884 1.0016 0.5961 0.8008 -0.0368
 -6.9942 -12.9852 -13.9848 0.3009 0.3893 -0.8517
 1.9987 10.9889 -17.9846 0.3441 -0.3034 -0.9117
 8.9930 11.9850 12.9855 -0.3763 -0.4728 0.8018
 -7.9960 12.9931 16.9840 0.2295 0.2982 0.9465
 13.9917 -19.9897 4.9954 -0.8858 -0.3782 0.2369
 -6.9927 -48.9532 -0.9934 -0.3869 0.8584 -0.3222
 -0.9982 -30.9719 14.9891 -0.6111 0.4678 0.6573
 1.0018 -37.9674 -12.9844 -0.3631 0.3161 -0.8823

_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0453
_diffrn_reflns_av_unetI/netI       0.0579
_diffrn_reflns_Laue_measured_fraction_full  0.999
_diffrn_reflns_Laue_measured_fraction_max  0.999
_diffrn_reflns_limit_h_max         15
_diffrn_reflns_limit_h_min         -15
_diffrn_reflns_limit_k_max         50
_diffrn_reflns_limit_k_min         -50
_diffrn_reflns_limit_l_max         16
_diffrn_reflns_limit_l_min         -16
_diffrn_reflns_number              85932
_diffrn_reflns_point_group_measured_fraction_full  0.999
_diffrn_reflns_point_group_measured_fraction_max  0.999
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           27.485
_diffrn_reflns_theta_min           2.129
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        100.4(8)
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   16.3012
_diffrn_detector_type              EosS2
_diffrn_measured_fraction_theta_full  0.999
_diffrn_measured_fraction_theta_max  0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω      2.00  86.00   1.00   12.00    --   18.25  57.00 150.00   84
  2  ω      2.00  86.00   1.00   12.00    --   18.25  57.00-120.00   84
  3  ω    -49.00  45.00   1.00   12.00    --   18.25 -77.00  30.00   94
  4  ω    -49.00  35.00   1.00   12.00    --   18.25 -57.00 -30.00   84
  5  ω    -48.00  27.00   1.00   12.00    --  -18.49  19.00 -30.00   75
  6  ω      3.00  68.00   1.00   12.00    --   18.25  57.00 -30.00   65
  7  ω     18.00  44.00   1.00   12.00    --   18.25 -99.00-180.00   26
  8  ω     58.00  83.00   1.00   12.00    --   18.25  38.00  60.00   25
  9  ω     54.00  80.00   1.00   12.00    --   18.25 178.00 -30.00   26
 10  ω     -9.00  17.00   1.00   12.00    --   18.25  19.00 120.00   26
 11  ω     -4.00  65.00   1.00   12.00    --   18.25  77.00  30.00   69
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        -0.0383809000
_diffrn_orient_matrix_UB_12        0.0136917000
_diffrn_orient_matrix_UB_13        -0.0150336000
_diffrn_orient_matrix_UB_21        -0.0448641000
_diffrn_orient_matrix_UB_22        -0.0112278000
_diffrn_orient_matrix_UB_23        0.0050247000
_diffrn_orient_matrix_UB_31        0.0045105000
_diffrn_orient_matrix_UB_32        0.0048390000
_diffrn_orient_matrix_UB_33        0.0541523000
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             MoK\a
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     'micro-focus sealed X-ray tube'
_diffrn_source_type                'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage           0.971
_reflns_Friedel_fraction_full      0.999
_reflns_Friedel_fraction_max       1.000
_reflns_number_gt                  25700
_reflns_number_total               27088
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection         'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction          'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics      'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement    'ShelXL (Sheldrick, 2015)'
_computing_structure_solution      'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max           0.763
_refine_diff_density_min           -1.051
_refine_diff_density_rms           0.092
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack     0.452(4)
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.042
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       1625
_refine_ls_number_reflns           27088
_refine_ls_number_restraints       175
_refine_ls_R_factor_all            0.0391
_refine_ls_R_factor_gt             0.0358
_refine_ls_restrained_S_all        1.048
_refine_ls_shift/su_max            0.002
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0287P)²+1.1393P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0689
_refine_ls_wR_factor_ref           0.0700
_refine_special_details           
 'The crystal was refined as a racemic twin with a ratio of 55:45. Disordered trifluoromethyl groups were modeled over two positions with similarity restraints placed on their thermal parameters. Unreasonable thermal parameters for two carbon atoms were restrained to be approximately isotropic.'
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.548(4)
 0.452(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
F4A \\sim F5A \\sim F6A \\sim C32A \\sim F4B \\sim F5B \\sim F6B: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02
F19A \\sim F20A \\sim F21A \\sim C55A \\sim F19B \\sim F20B \\sim F21B: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C1) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C54) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Rigid body (RIGU) restrains
 F7, F8, F9, C39
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(F19B)=Sof(F20B)=Sof(F21B)=1-FVAR(1)
 Sof(F19A)=Sof(F20A)=Sof(F21A)=FVAR(1)
 Sof(F4B)=Sof(F5B)=Sof(F6B)=1-FVAR(2)
 Sof(F4A)=Sof(F5A)=Sof(F6A)=FVAR(2)
6.a Ternary CH refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C6(H6), C1A(H1A), C2A(H2A), C5A(H5A), C6A(H6A)
6.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C7(H7A,H7B), C8(H8A,H8B), C3A(H3AB,H3AA), C4A(H4AB,
 H4AA), C7A(H7AA,H7AB), C8A(H8AA,H8AB), C58(H58A,H58B), C59(H59A,H59B)
6.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C20(H20), C21(H21),
 C22(H22), C23(H23), C24(H24), C12A(H12A), C13A(H13A), C14A(H14A), C15A(H15A),
 C16A(H16A), C20A(H20A), C21A(H21A), C22A(H22A), C23A(H23A), C24A(H24A),
 C26(H26), C28(H28), C30(H30), C34(H34), C36(H36), C38(H38), C42(H42), C44(H44),
  C46(H46), C50(H50), C52(H52), C54(H54), C26A(H26A), C28A(H28A), C30A(H30A),
 C34A(H34A), C36A(H36A), C38A(H38A), C42A(H42A), C44A(H44A), C46A(H46A),
 C50A(H50A), C52A(H52A), C54A(H54A)
6.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10D,H10E,H10F), C17(H17D,H17E,H17F), C18(H18D,H18E,
 H18F), C9A(H9AA,H9AB,H9AC), C10A(H10A,H10B,H10C), C17A(H17A,H17B,H17C),
 C18A(H18A,H18B,H18C), C57(H57A,H57B,H57C), C60(H60A,H60B,H60C)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 Ir1 Ir 0.72500(2) 0.51303(2) 0.44039(2) 0.01242(6) Uani 1 1 d . . . . .
 P1 P 0.90214(15) 0.53632(5) 0.49269(13) 0.0170(4) Uani 1 1 d . . . . .
 P2 P 0.70279(14) 0.53695(5) 0.27021(12) 0.0132(3) Uani 1 1 d . . . . .
 C1 C 0.7013(6) 0.5038(2) 0.6062(5) 0.0250(18) Uani 1 1 d . U . . .
 H1 H 0.748971 0.518244 0.658763 0.030 Uiso 1 1 calc R . . . .
 C2 C 0.7560(6) 0.4757(2) 0.5728(5) 0.0248(17) Uani 1 1 d . . . . .
 H2 H 0.834509 0.473757 0.606691 0.030 Uiso 1 1 calc R . . . .
 C3 C 0.7018(7) 0.4415(2) 0.5364(6) 0.035(2) Uani 1 1 d . . . . .
 H3A H 0.690357 0.428428 0.598474 0.042 Uiso 1 1 calc R . . . .
 H3B H 0.752473 0.428325 0.501193 0.042 Uiso 1 1 calc R . . . .
 C4 C 0.5910(6) 0.4449(2) 0.4615(5) 0.0269(17) Uani 1 1 d . . . . .
 H4A H 0.579201 0.424543 0.416463 0.032 Uiso 1 1 calc R . . . .
 H4B H 0.531565 0.445783 0.502873 0.032 Uiso 1 1 calc R . . . .
 C5 C 0.5846(5) 0.47675(18) 0.3921(5) 0.0171(15) Uani 1 1 d . . . . .
 H5 H 0.570417 0.471539 0.315843 0.021 Uiso 1 1 calc R . . . .
 C6 C 0.5426(5) 0.5090(2) 0.4166(5) 0.0198(16) Uani 1 1 d . . . . .
 H6 H 0.503460 0.521721 0.354746 0.024 Uiso 1 1 calc R . . . .
 C7 C 0.5020(6) 0.5169(3) 0.5193(5) 0.0301(19) Uani 1 1 d . . . . .
 H7A H 0.493041 0.541770 0.524831 0.036 Uiso 1 1 calc R . . . .
 H7B H 0.429286 0.506385 0.516749 0.036 Uiso 1 1 calc R . . . .
 C8 C 0.5787(6) 0.5043(3) 0.6170(6) 0.038(2) Uani 1 1 d . . . . .
 H8A H 0.556509 0.481124 0.633263 0.046 Uiso 1 1 calc R . . . .
 H8B H 0.570191 0.519127 0.676334 0.046 Uiso 1 1 calc R . . . .
 C9 C 0.9686(6) 0.53166(18) 0.6316(5) 0.0273(17) Uani 1 1 d . . . . .
 H9A H 0.920908 0.541181 0.676582 0.041 Uiso 1 1 calc GR . . . .
 H9B H 1.038595 0.543766 0.643515 0.041 Uiso 1 1 calc GR . . . .
 H9C H 0.981364 0.507569 0.647920 0.041 Uiso 1 1 calc GR . . . .
 C10 C 1.0126(6) 0.5201(2) 0.4266(6) 0.0281(18) Uani 1 1 d . . . . .
 H10D H 1.019189 0.495496 0.436276 0.042 Uiso 1 1 calc GR . . . .
 H10E H 1.081915 0.530965 0.456734 0.042 Uiso 1 1 calc GR . . . .
 H10F H 0.994758 0.525298 0.352055 0.042 Uiso 1 1 calc GR . . . .
 C11 C 0.9012(6) 0.58307(19) 0.4784(5) 0.0193(15) Uani 1 1 d . . . . .
 C12 C 0.8257(6) 0.60190(18) 0.5262(5) 0.0213(15) Uani 1 1 d . . . . .
 H12 H 0.777568 0.590224 0.562930 0.026 Uiso 1 1 calc R . . . .
 C13 C 0.8211(7) 0.6374(2) 0.5199(6) 0.0295(18) Uani 1 1 d . . . . .
 H13 H 0.769883 0.649623 0.551613 0.035 Uiso 1 1 calc R . . . .
 C14 C 0.8927(7) 0.6549(2) 0.4662(6) 0.0330(19) Uani 1 1 d . . . . .
 H14 H 0.889618 0.678906 0.462023 0.040 Uiso 1 1 calc R . . . .
 C15 C 0.9698(7) 0.6369(2) 0.4183(6) 0.0315(19) Uani 1 1 d . . . . .
 H15 H 1.017393 0.648851 0.381511 0.038 Uiso 1 1 calc R . . . .
 C16 C 0.9747(6) 0.6011(2) 0.4260(5) 0.0236(16) Uani 1 1 d . . . . .
 H16 H 1.027446 0.588950 0.395993 0.028 Uiso 1 1 calc R . . . .
 C17 C 0.6544(6) 0.58160(19) 0.2689(5) 0.0215(16) Uani 1 1 d . . . . .
 H17D H 0.586029 0.582561 0.296374 0.032 Uiso 1 1 calc GR . . . .
 H17E H 0.641864 0.590226 0.197334 0.032 Uiso 1 1 calc GR . . . .
 H17F H 0.709871 0.595552 0.312447 0.032 Uiso 1 1 calc GR . . . .
 C18 C 0.5985(5) 0.5167(2) 0.1691(4) 0.0203(15) Uani 1 1 d . . . . .
 H18D H 0.620241 0.493272 0.158138 0.030 Uiso 1 1 calc GR . . . .
 H18E H 0.592641 0.529370 0.103707 0.030 Uiso 1 1 calc GR . . . .
 H18F H 0.527636 0.516766 0.192105 0.030 Uiso 1 1 calc GR . . . .
 C19 C 0.8198(5) 0.53825(18) 0.1999(5) 0.0153(14) Uani 1 1 d . . . . .
 C20 C 0.8754(6) 0.5684(2) 0.1837(5) 0.0233(17) Uani 1 1 d . . . . .
 H20 H 0.851692 0.589274 0.208301 0.028 Uiso 1 1 calc R . . . .
 C21 C 0.9667(6) 0.5681(2) 0.1310(6) 0.0295(18) Uani 1 1 d . . . . .
 H21 H 1.002772 0.588646 0.119655 0.035 Uiso 1 1 calc R . . . .
 C22 C 1.0026(6) 0.5370(2) 0.0962(5) 0.0320(19) Uani 1 1 d . . . . .
 H22 H 1.064243 0.536537 0.062492 0.038 Uiso 1 1 calc R . . . .
 C23 C 0.9479(6) 0.5067(2) 0.1110(5) 0.0282(17) Uani 1 1 d . . . . .
 H23 H 0.971726 0.485900 0.085834 0.034 Uiso 1 1 calc R . . . .
 C24 C 0.8578(5) 0.50706(19) 0.1632(5) 0.0204(16) Uani 1 1 d . . . . .
 H24 H 0.822053 0.486435 0.174106 0.024 Uiso 1 1 calc R . . . .
 Ir1A Ir 0.22227(2) 0.78630(2) 0.96273(2) 0.01245(6) Uani 1 1 d . . . . .
 P1A P 0.20493(14) 0.76721(5) 0.78800(12) 0.0125(3) Uani 1 1 d . . . . .
 P2A P 0.39561(14) 0.76045(5) 1.01636(14) 0.0175(4) Uani 1 1 d . . . . .
 C1A C 0.1981(6) 0.79412(19) 1.1291(5) 0.0195(16) Uani 1 1 d . . . . .
 H1A H 0.244031 0.778957 1.180726 0.023 Uiso 1 1 calc R . . . .
 C2A C 0.0408(5) 0.7918(2) 0.9398(5) 0.0184(15) Uani 1 1 d . . . . .
 H2A H 0.001081 0.780025 0.876288 0.022 Uiso 1 1 calc R . . . .
 C3A C -0.0005(6) 0.7825(3) 1.0397(5) 0.0283(18) Uani 1 1 d . . . . .
 H3AB H -0.006805 0.757501 1.043540 0.034 Uiso 1 1 calc R . . . .
 H3AA H -0.074416 0.792200 1.036866 0.034 Uiso 1 1 calc R . . . .
 C4A C 0.0943(6) 0.85508(19) 0.9914(5) 0.0239(16) Uani 1 1 d . . . . .
 H4AB H 0.036966 0.853923 1.035115 0.029 Uiso 1 1 calc R . . . .
 H4AA H 0.081668 0.875883 0.948358 0.029 Uiso 1 1 calc R . . . .
 C5A C 0.0844(5) 0.82371(19) 0.9188(5) 0.0190(15) Uani 1 1 d . . . . .
 H5A H 0.070419 0.829697 0.843067 0.023 Uiso 1 1 calc R . . . .
 C6A C 0.2555(6) 0.82208(18) 1.0971(5) 0.0190(15) Uani 1 1 d . . . . .
 H6A H 0.334207 0.822719 1.131063 0.023 Uiso 1 1 calc R . . . .
 C7A C 0.2086(6) 0.85737(19) 1.0632(6) 0.0250(17) Uani 1 1 d . . . . .
 H7AA H 0.259904 0.869361 1.025746 0.030 Uiso 1 1 calc R . . . .
 H7AB H 0.202126 0.870808 1.125997 0.030 Uiso 1 1 calc R . . . .
 C8A C 0.0763(6) 0.79555(19) 1.1407(5) 0.0219(17) Uani 1 1 d . . . . .
 H8AA H 0.056565 0.819210 1.154829 0.026 Uiso 1 1 calc R . . . .
 H8AB H 0.065378 0.781438 1.200812 0.026 Uiso 1 1 calc R . . . .
 C9A C 0.1621(6) 0.72290(18) 0.7673(5) 0.0213(16) Uani 1 1 d . . . . .
 H9AA H 0.218223 0.708016 0.805973 0.032 Uiso 1 1 calc GR . . . .
 H9AB H 0.152250 0.717542 0.692813 0.032 Uiso 1 1 calc GR . . . .
 H9AC H 0.092904 0.719431 0.791940 0.032 Uiso 1 1 calc GR . . . .
 C10A C 0.0994(5) 0.7887(2) 0.6895(4) 0.0184(13) Uani 1 1 d . . . . .
 H10A H 0.028214 0.787436 0.711736 0.028 Uiso 1 1 calc GR . . . .
 H10B H 0.094933 0.777476 0.621899 0.028 Uiso 1 1 calc GR . . . .
 H10C H 0.119635 0.812560 0.683257 0.028 Uiso 1 1 calc GR . . . .
 C11A C 0.3266(5) 0.77208(18) 0.7246(5) 0.0146(14) Uani 1 1 d . . . . .
 C12A C 0.3645(6) 0.8055(2) 0.7118(6) 0.0271(17) Uani 1 1 d . . . . .
 H12A H 0.328629 0.824275 0.736173 0.033 Uiso 1 1 calc R . . . .
 C13A C 0.4564(6) 0.8107(2) 0.6623(7) 0.039(2) Uani 1 1 d . . . . .
 H13A H 0.480708 0.833066 0.651949 0.047 Uiso 1 1 calc R . . . .
 C14A C 0.5110(5) 0.7828(3) 0.6291(5) 0.037(2) Uani 1 1 d . . . . .
 H14A H 0.573196 0.786389 0.597392 0.044 Uiso 1 1 calc R . . . .
 C15A C 0.4747(6) 0.7499(2) 0.6421(6) 0.035(2) Uani 1 1 d . . . . .
 H15A H 0.512553 0.731281 0.619240 0.042 Uiso 1 1 calc R . . . .
 C16A C 0.3810(6) 0.7439(2) 0.6897(5) 0.0254(17) Uani 1 1 d . . . . .
 H16A H 0.355833 0.721462 0.697657 0.030 Uiso 1 1 calc R . . . .
 C17A C 0.4491(7) 0.7571(2) 1.1586(5) 0.0326(19) Uani 1 1 d . . . . .
 H17A H 0.451218 0.779657 1.190291 0.049 Uiso 1 1 calc GR . . . .
 H17B H 0.522971 0.747497 1.169693 0.049 Uiso 1 1 calc GR . . . .
 H17C H 0.401109 0.742285 1.190805 0.049 Uiso 1 1 calc GR . . . .
 C18A C 0.5115(6) 0.7814(2) 0.9708(6) 0.0326(18) Uani 1 1 d . . . . .
 H18A H 0.498587 0.781543 0.894432 0.049 Uiso 1 1 calc GR . . . .
 H18B H 0.579107 0.769060 0.997135 0.049 Uiso 1 1 calc GR . . . .
 H18C H 0.518090 0.804814 0.996586 0.049 Uiso 1 1 calc GR . . . .
 C19A C 0.3994(6) 0.71571(18) 0.9765(5) 0.0179(15) Uani 1 1 d . . . . .
 C20A C 0.4753(7) 0.7024(2) 0.9181(6) 0.0307(18) Uani 1 1 d . . . . .
 H20A H 0.530375 0.716447 0.898814 0.037 Uiso 1 1 calc R . . . .
 C21A C 0.4678(8) 0.6675(3) 0.8886(7) 0.048(3) Uani 1 1 d . . . . .
 H21A H 0.519147 0.658383 0.850279 0.058 Uiso 1 1 calc R . . . .
 C22A C 0.3866(8) 0.6467(2) 0.9149(7) 0.047(2) Uani 1 1 d . . . . .
 H22A H 0.381535 0.623814 0.892181 0.056 Uiso 1 1 calc R . . . .
 C23A C 0.3124(7) 0.6593(2) 0.9744(6) 0.034(2) Uani 1 1 d . . . . .
 H23A H 0.258522 0.644789 0.994144 0.041 Uiso 1 1 calc R . . . .
 C24A C 0.3183(6) 0.6931(2) 1.0045(6) 0.0256(17) Uani 1 1 d . . . . .
 H24A H 0.267500 0.701536 1.044660 0.031 Uiso 1 1 calc R . . . .
 F1 F 0.1534(4) 0.47208(17) 1.2844(5) 0.077(2) Uani 1 1 d . . . . .
 F2 F 0.3228(4) 0.45861(15) 1.3190(4) 0.0594(16) Uani 1 1 d . . . . .
 F3 F 0.2143(6) 0.43928(17) 1.1792(4) 0.081(2) Uani 1 1 d . . . . .
 F4 F 0.3770(4) 0.58997(13) 1.3284(3) 0.0398(13) Uani 1 1 d . . . . .
 F5 F 0.3840(5) 0.61456(12) 1.1806(4) 0.0584(15) Uani 1 1 d . . . . .
 F6 F 0.2272(5) 0.60735(18) 1.2339(6) 0.099(3) Uani 1 1 d . . . . .
 F7 F 0.0333(4) 0.62668(18) 0.9186(4) 0.066(2) Uani 1 1 d . U . . .
 F8 F -0.0728(4) 0.60881(13) 0.7804(4) 0.0415(13) Uani 1 1 d . U . . .
 F9 F 0.0137(4) 0.65566(11) 0.7739(5) 0.0558(15) Uani 1 1 d . U . . .
 F10 F 0.3959(3) 0.60304(13) 0.5744(3) 0.0349(12) Uani 1 1 d . . . . .
 F11 F 0.2436(4) 0.62948(13) 0.5098(4) 0.0448(13) Uani 1 1 d . . . . .
 F12 F 0.2567(4) 0.57517(12) 0.4883(3) 0.0419(12) Uani 1 1 d . . . . .
 F13 F 0.6845(5) 0.59711(15) 0.9517(5) 0.0647(18) Uani 1 1 d . . . . .
 F14 F 0.6711(5) 0.58819(17) 0.7874(4) 0.068(2) Uani 1 1 d . . . . .
 F15 F 0.8052(4) 0.56621(13) 0.8973(4) 0.0450(14) Uani 1 1 d . . . . .
 F16 F 0.7454(3) 0.44274(12) 0.9857(3) 0.0266(10) Uani 1 1 d . . . . .
 F17 F 0.6855(3) 0.43703(11) 0.8180(3) 0.0244(10) Uani 1 1 d . . . . .
 F18 F 0.5824(3) 0.42083(11) 0.9297(3) 0.0241(9) Uani 1 1 d . . . . .
 F19 F 0.3434(4) 0.43017(18) 0.5910(5) 0.067(2) Uani 1 1 d . . . . .
 F20 F 0.2058(4) 0.39652(12) 0.5775(4) 0.0381(12) Uani 1 1 d . . . . .
 F21 F 0.1879(7) 0.44431(17) 0.4974(4) 0.083(3) Uani 1 1 d . . . . .
 F22 F -0.1045(3) 0.47178(11) 0.8337(3) 0.0264(10) Uani 1 1 d . . . . .
 F23 F -0.0177(3) 0.43245(12) 0.9345(3) 0.0305(11) Uani 1 1 d . . . . .
 F24 F -0.0964(4) 0.41989(13) 0.7748(4) 0.0360(13) Uani 1 1 d . . . . .
 C25 C 0.2954(5) 0.52470(16) 1.0100(5) 0.0111(13) Uani 1 1 d . . . . .
 C26 C 0.2765(5) 0.49559(18) 1.0702(5) 0.0142(14) Uani 1 1 d . . . . .
 H26 H 0.266931 0.474121 1.036845 0.017 Uiso 1 1 calc R . . . .
 C27 C 0.2717(5) 0.49773(19) 1.1779(5) 0.0202(15) Uani 1 1 d . . . . .
 C28 C 0.2848(6) 0.5292(2) 1.2302(5) 0.0232(17) Uani 1 1 d . . . . .
 H28 H 0.278923 0.530902 1.301586 0.028 Uiso 1 1 calc R . . . .
 C29 C 0.3066(5) 0.55794(18) 1.1739(5) 0.0178(14) Uani 1 1 d . . . . .
 C30 C 0.3110(5) 0.55570(18) 1.0657(5) 0.0158(14) Uani 1 1 d . . . . .
 H30 H 0.324952 0.575691 1.029654 0.019 Uiso 1 1 calc R . . . .
 C31 C 0.2459(7) 0.4666(2) 1.2382(6) 0.036(2) Uani 1 1 d . . . . .
 C32 C 0.3235(6) 0.5926(2) 1.2278(6) 0.0308(18) Uani 1 1 d . . . . .
 C33 C 0.2543(5) 0.55688(17) 0.8177(5) 0.0112(13) Uani 1 1 d . . . . .
 C34 C 0.1667(5) 0.57642(17) 0.8445(5) 0.0130(13) Uani 1 1 d . . . . .
 H34 H 0.138427 0.570619 0.905193 0.016 Uiso 1 1 calc R . . . .
 C35 C 0.1201(5) 0.60463(17) 0.7823(5) 0.0144(13) Uani 1 1 d . . . . .
 C36 C 0.1568(5) 0.61353(18) 0.6901(5) 0.0197(15) Uani 1 1 d . . . . .
 H36 H 0.125178 0.632006 0.648717 0.024 Uiso 1 1 calc R . . . .
 C37 C 0.2422(5) 0.59418(18) 0.6608(5) 0.0176(14) Uani 1 1 d . . . . .
 C38 C 0.2887(5) 0.56629(18) 0.7230(5) 0.0152(14) Uani 1 1 d . . . . .
 H38 H 0.344792 0.553465 0.700369 0.018 Uiso 1 1 calc R . . . .
 C39 C 0.0255(6) 0.62429(18) 0.8157(6) 0.0223(15) Uani 1 1 d . U . . .
 C40 C 0.2854(6) 0.6009(2) 0.5594(6) 0.0276(19) Uani 1 1 d . . . . .
 C41 C 0.4397(5) 0.51834(16) 0.8840(4) 0.0100(13) Uani 1 1 d . . . . .
 C42 C 0.5118(5) 0.54598(18) 0.8819(5) 0.0123(13) Uani 1 1 d . . . . .
 H42 H 0.482080 0.568215 0.875102 0.015 Uiso 1 1 calc R . . . .
 C43 C 0.6267(5) 0.54206(18) 0.8896(5) 0.0127(14) Uani 1 1 d . . . . .
 C44 C 0.6737(5) 0.5095(2) 0.9006(4) 0.0144(14) Uani 1 1 d . . . . .
 H44 H 0.750216 0.506491 0.905562 0.017 Uiso 1 1 calc R . . . .
 C45 C 0.6042(6) 0.48124(18) 0.9041(5) 0.0133(14) Uani 1 1 d . . . . .
 C46 C 0.4901(5) 0.48553(17) 0.8968(5) 0.0111(13) Uani 1 1 d . . . . .
 H46 H 0.445681 0.466139 0.900414 0.013 Uiso 1 1 calc R . . . .
 C47 C 0.6955(6) 0.5729(2) 0.8804(6) 0.0221(16) Uani 1 1 d . . . . .
 C48 C 0.6535(5) 0.44539(19) 0.9101(5) 0.0153(14) Uani 1 1 d . . . . .
 C49 C 0.2333(5) 0.49033(17) 0.8223(5) 0.0119(13) Uani 1 1 d . . . . .
 C50 C 0.2631(5) 0.47303(18) 0.7346(5) 0.0151(14) Uani 1 1 d . . . . .
 H50 H 0.328387 0.479576 0.711721 0.018 Uiso 1 1 calc R . . . .
 C51 C 0.1990(6) 0.44650(18) 0.6803(5) 0.0135(14) Uani 1 1 d . . . . .
 C52 C 0.1002(6) 0.43632(19) 0.7128(5) 0.0163(15) Uani 1 1 d . . . . .
 H52 H 0.057355 0.418347 0.678489 0.020 Uiso 1 1 calc R . . . .
 C53 C 0.0678(5) 0.45337(16) 0.7962(5) 0.0110(13) Uani 1 1 d . . . . .
 C54 C 0.1327(5) 0.48000(17) 0.8489(5) 0.0102(13) Uani 1 1 d . U . . .
 H54 H 0.107399 0.491317 0.904348 0.012 Uiso 1 1 calc R . . . .
 C55 C 0.2334(6) 0.4301(2) 0.5869(5) 0.0219(16) Uani 1 1 d . . . . .
 C56 C -0.0369(6) 0.44407(19) 0.8343(5) 0.0179(15) Uani 1 1 d . . . . .
 B1 B 0.3047(6) 0.52253(19) 0.8832(6) 0.0124(16) Uani 1 1 d . . . . .
 F1A F 0.4528(3) 0.14159(11) 0.6089(4) 0.0435(12) Uani 1 1 d . . . . .
 F2A F 0.5705(4) 0.17870(13) 0.6884(4) 0.0440(13) Uani 1 1 d . . . . .
 F3A F 0.4900(4) 0.18768(12) 0.5273(4) 0.0421(12) Uani 1 1 d . . . . .
 F4A F 0.2858(14) 0.1717(6) 0.9605(13) 0.075(5) Uani 0.462(16) 1 d . U P A 2
 F5A F 0.1409(19) 0.2036(4) 0.9228(13) 0.064(5) Uani 0.462(16) 1 d . U P A 2
 F6A F 0.1448(17) 0.1544(4) 0.8539(12) 0.060(4) Uani 0.462(16) 1 d . U P A 2
 F7A F -0.1691(4) 0.20783(15) 0.6818(4) 0.0529(17) Uani 1 1 d . . . . .
 F8A F -0.2017(4) 0.20405(14) 0.5127(4) 0.0462(14) Uani 1 1 d . . . . .
 F9A F -0.3101(4) 0.23363(14) 0.5921(4) 0.0442(13) Uani 1 1 d . . . . .
 F10A F -0.1837(4) 0.36437(12) 0.6609(3) 0.0282(11) Uani 1 1 d . . . . .
 F11A F -0.2530(3) 0.35537(11) 0.4976(3) 0.0247(10) Uani 1 1 d . . . . .
 F12A F -0.0889(3) 0.37736(11) 0.5408(4) 0.0320(11) Uani 1 1 d . . . . .
 F13A F 0.2871(6) 0.3444(2) 0.9912(4) 0.097(3) Uani 1 1 d . . . . .
 F14A F 0.1487(4) 0.36798(15) 0.8941(4) 0.0459(15) Uani 1 1 d . . . . .
 F15A F 0.2989(5) 0.39520(17) 0.9296(5) 0.068(2) Uani 1 1 d . . . . .
 F16A F 0.5908(4) 0.37790(13) 0.7193(4) 0.0347(12) Uani 1 1 d . . . . .
 F17A F 0.5111(3) 0.36789(12) 0.5586(3) 0.0296(11) Uani 1 1 d . . . . .
 F18A F 0.6005(3) 0.32760(11) 0.6522(3) 0.0246(9) Uani 1 1 d . . . . .
 F19A F 0.1859(19) 0.3800(3) 0.3340(10) 0.056(4) Uani 0.52(2) 1 d . U P B 1
 F20A F 0.3152(11) 0.3627(4) 0.2507(17) 0.063(4) Uani 0.52(2) 1 d . U P B 1
 F21A F 0.1506(13) 0.3599(5) 0.1757(16) 0.046(4) Uani 0.52(2) 1 d . U P B 1
 F22A F 0.1120(4) 0.21917(13) 0.1629(4) 0.0404(13) Uani 1 1 d . . . . .
 F23A F 0.2494(7) 0.20010(17) 0.2690(5) 0.101(3) Uani 1 1 d . . . . .
 F24A F 0.2740(5) 0.23312(17) 0.1470(5) 0.086(2) Uani 1 1 d . . . . .
 C25A C 0.2425(5) 0.24060(17) 0.6464(5) 0.0145(13) Uani 1 1 d . . . . .
 C26A C 0.3320(5) 0.22340(17) 0.6115(5) 0.0168(14) Uani 1 1 d . . . . .
 H26A H 0.359518 0.232205 0.553562 0.020 Uiso 1 1 calc R . . . .
 C27A C 0.3797(5) 0.19379(18) 0.6613(6) 0.0218(15) Uani 1 1 d . . . . .
 C28A C 0.3414(6) 0.18021(18) 0.7485(5) 0.0233(16) Uani 1 1 d . . . . .
 H28A H 0.373300 0.160278 0.781757 0.028 Uiso 1 1 calc R . . . .
 C29A C 0.2555(6) 0.19669(19) 0.7853(6) 0.0257(17) Uani 1 1 d . . . . .
 C30A C 0.2079(5) 0.22638(18) 0.7353(5) 0.0178(14) Uani 1 1 d . . . . .
 H30A H 0.150662 0.237201 0.762233 0.021 Uiso 1 1 calc R . . . .
 C31A C 0.4737(6) 0.1759(2) 0.6217(7) 0.0315(19) Uani 1 1 d . . . . .
 C32A C 0.2107(7) 0.1820(2) 0.8783(6) 0.0345(18) Uani 1 1 d . U . . .
 C33A C 0.0560(5) 0.28065(18) 0.5946(4) 0.0124(14) Uani 1 1 d . . . . .
 C34A C -0.0177(5) 0.25246(18) 0.5951(5) 0.0135(14) Uani 1 1 d . . . . .
 H34A H 0.010971 0.230084 0.600430 0.016 Uiso 1 1 calc R . . . .
 C35A C -0.1327(5) 0.25729(18) 0.5877(5) 0.0117(14) Uani 1 1 d . . . . .
 C36A C -0.1797(5) 0.2896(2) 0.5772(4) 0.0145(14) Uani 1 1 d . . . . .
 H36A H -0.256318 0.292537 0.571505 0.017 Uiso 1 1 calc R . . . .
 C37A C -0.1095(5) 0.31797(18) 0.5754(5) 0.0121(14) Uani 1 1 d . . . . .
 C38A C 0.0055(5) 0.31344(18) 0.5849(5) 0.0121(14) Uani 1 1 d . . . . .
 H38A H 0.050437 0.332893 0.584700 0.014 Uiso 1 1 calc R . . . .
 C39A C -0.2045(6) 0.2259(2) 0.5932(6) 0.0228(18) Uani 1 1 d . . . . .
 C40A C -0.1582(6) 0.3535(2) 0.5683(5) 0.0189(15) Uani 1 1 d . . . . .
 C41A C 0.2611(5) 0.30741(17) 0.6629(5) 0.0101(13) Uani 1 1 d . . . . .
 C42A C 0.2314(5) 0.32265(18) 0.7523(5) 0.0134(13) Uani 1 1 d . . . . .
 H42A H 0.166049 0.315492 0.774118 0.016 Uiso 1 1 calc R . . . .
 C43A C 0.2958(6) 0.34822(19) 0.8105(5) 0.0171(15) Uani 1 1 d . . . . .
 C44A C 0.3951(5) 0.35946(18) 0.7834(5) 0.0149(14) Uani 1 1 d . . . . .
 H44A H 0.438146 0.376669 0.821769 0.018 Uiso 1 1 calc R . . . .
 C45A C 0.4272(5) 0.34347(17) 0.6951(5) 0.0127(13) Uani 1 1 d . . . . .
 C46A C 0.3630(5) 0.31823(18) 0.6376(5) 0.0134(14) Uani 1 1 d . . . . .
 H46A H 0.388073 0.308076 0.580155 0.016 Uiso 1 1 calc R . . . .
 C47A C 0.2587(7) 0.3632(2) 0.9062(6) 0.0300(19) Uani 1 1 d . . . . .
 C48A C 0.5314(6) 0.35470(19) 0.6564(5) 0.0183(15) Uani 1 1 d . . . . .
 C49A C 0.1989(4) 0.28150(17) 0.4666(4) 0.0114(13) Uani 1 1 d . . . . .
 C50A C 0.2008(5) 0.31411(18) 0.4203(5) 0.0135(15) Uani 1 1 d . . . . .
 H50A H 0.198172 0.333506 0.462923 0.016 Uiso 1 1 calc R . . . .
 C51A C 0.2063(5) 0.31905(18) 0.3149(5) 0.0166(14) Uani 1 1 d . . . . .
 C52A C 0.2095(5) 0.29137(18) 0.2476(5) 0.0178(14) Uani 1 1 d . . . . .
 H52A H 0.214686 0.294686 0.176549 0.021 Uiso 1 1 calc R . . . .
 C53A C 0.2046(5) 0.25837(19) 0.2894(5) 0.0189(15) Uani 1 1 d . . . . .
 C54A C 0.1981(5) 0.25352(18) 0.3959(5) 0.0156(14) Uani 1 1 d . . . . .
 H54A H 0.193067 0.231112 0.421245 0.019 Uiso 1 1 calc R . . . .
 C55A C 0.2085(7) 0.3552(2) 0.2730(6) 0.0279(16) Uani 1 1 d . U . . .
 C56A C 0.2091(6) 0.2276(2) 0.2182(6) 0.0277(17) Uani 1 1 d . . . . .
 B1A B 0.1893(6) 0.27672(18) 0.5927(5) 0.0102(15) Uani 1 1 d . . . . .
 F4B F 0.2644(14) 0.1533(4) 0.9138(12) 0.065(4) Uani 0.538(16) 1 d . U P A 3
 F5B F 0.2224(17) 0.2042(4) 0.9522(9) 0.071(5) Uani 0.538(16) 1 d . U P A 3
 F6B F 0.1060(11) 0.1739(5) 0.8488(11) 0.069(4) Uani 0.538(16) 1 d . U P A 3
 F19B F 0.3001(14) 0.3703(4) 0.3151(17) 0.062(5) Uani 0.48(2) 1 d . U P B 2
 F20B F 0.1986(19) 0.3568(6) 0.1715(17) 0.061(5) Uani 0.48(2) 1 d . U P B 2
 F21B F 0.1228(14) 0.3727(4) 0.2941(15) 0.054(4) Uani 0.48(2) 1 d . U P B 2
 O1 O 0.6864(6) 0.41943(19) 1.2186(6) 0.068(2) Uani 1 1 d . . . . .
 C57 C 0.4901(10) 0.4198(3) 1.1530(9) 0.082(4) Uani 1 1 d . . . . .
 H57A H 0.507198 0.437290 1.105056 0.122 Uiso 1 1 calc GR . . . .
 H57B H 0.469341 0.430556 1.214301 0.122 Uiso 1 1 calc GR . . . .
 H57C H 0.429422 0.405802 1.117792 0.122 Uiso 1 1 calc GR . . . .
 C58 C 0.5876(8) 0.3981(3) 1.1860(7) 0.054(3) Uani 1 1 d . . . . .
 H58A H 0.598506 0.383217 1.127634 0.064 Uiso 1 1 calc R . . . .
 H58B H 0.575864 0.383517 1.244870 0.064 Uiso 1 1 calc R . . . .
 C59 C 0.7794(10) 0.3995(3) 1.2552(10) 0.086(4) Uani 1 1 d . . . . .
 H59A H 0.791483 0.383514 1.199793 0.103 Uiso 1 1 calc R . . . .
 H59B H 0.766382 0.385988 1.315792 0.103 Uiso 1 1 calc R . . . .
 C60 C 0.8859(11) 0.4220(4) 1.2886(12) 0.119(6) Uani 1 1 d . . . . .
 H60A H 0.911762 0.430071 1.226111 0.178 Uiso 1 1 calc GR . . . .
 H60B H 0.943151 0.408416 1.330944 0.178 Uiso 1 1 calc GR . . . .
 H60C H 0.868464 0.441541 1.329231 0.178 Uiso 1 1 calc GR . . . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 Ir1 P1 2.3227(18) . ?
 Ir1 P2 2.3335(16) . ?
 Ir1 C1 2.218(6) . ?
 Ir1 C2 2.205(7) . ?
 Ir1 C5 2.212(6) . ?
 Ir1 C6 2.193(6) . ?
 P1 C9 1.824(6) . ?
 P1 C10 1.821(7) . ?
 P1 C11 1.815(8) . ?
 P2 C17 1.822(7) . ?
 P2 C18 1.819(6) . ?
 P2 C19 1.815(7) . ?
 C1 H1 0.9800 . ?
 C1 C2 1.381(10) . ?
 C1 C8 1.523(10) . ?
 C2 H2 0.9800 . ?
 C2 C3 1.512(11) . ?
 C3 H3A 0.9700 . ?
 C3 H3B 0.9700 . ?
 C3 C4 1.514(10) . ?
 C4 H4A 0.9700 . ?
 C4 H4B 0.9700 . ?
 C4 C5 1.510(10) . ?
 C5 H5 0.9800 . ?
 C5 C6 1.402(10) . ?
 C6 H6 0.9800 . ?
 C6 C7 1.514(8) . ?
 C7 H7A 0.9700 . ?
 C7 H7B 0.9700 . ?
 C7 C8 1.500(10) . ?
 C8 H8A 0.9700 . ?
 C8 H8B 0.9700 . ?
 C9 H9A 0.9600 . ?
 C9 H9B 0.9600 . ?
 C9 H9C 0.9600 . ?
 C10 H10D 0.9600 . ?
 C10 H10E 0.9600 . ?
 C10 H10F 0.9600 . ?
 C11 C12 1.396(10) . ?
 C11 C16 1.395(10) . ?
 C12 H12 0.9300 . ?
 C12 C13 1.376(10) . ?
 C13 H13 0.9300 . ?
 C13 C14 1.377(11) . ?
 C14 H14 0.9300 . ?
 C14 C15 1.393(11) . ?
 C15 H15 0.9300 . ?
 C15 C16 1.391(11) . ?
 C16 H16 0.9300 . ?
 C17 H17D 0.9600 . ?
 C17 H17E 0.9600 . ?
 C17 H17F 0.9600 . ?
 C18 H18D 0.9600 . ?
 C18 H18E 0.9600 . ?
 C18 H18F 0.9600 . ?
 C19 C20 1.381(9) . ?
 C19 C24 1.401(9) . ?
 C20 H20 0.9300 . ?
 C20 C21 1.399(10) . ?
 C21 H21 0.9300 . ?
 C21 C22 1.378(11) . ?
 C22 H22 0.9300 . ?
 C22 C23 1.378(11) . ?
 C23 H23 0.9300 . ?
 C23 C24 1.383(9) . ?
 C24 H24 0.9300 . ?
 Ir1A P1A 2.3247(16) . ?
 Ir1A P2A 2.3251(18) . ?
 Ir1A C1A 2.218(6) . ?
 Ir1A C2A 2.188(6) . ?
 Ir1A C5A 2.210(7) . ?
 Ir1A C6A 2.185(6) . ?
 P1A C9A 1.795(7) . ?
 P1A C10A 1.830(7) . ?
 P1A C11A 1.820(6) . ?
 P2A C17A 1.823(7) . ?
 P2A C18A 1.811(7) . ?
 P2A C19A 1.805(7) . ?
 C1A H1A 0.9800 . ?
 C1A C6A 1.387(9) . ?
 C1A C8A 1.517(9) . ?
 C2A H2A 0.9800 . ?
 C2A C3A 1.496(8) . ?
 C2A C5A 1.386(10) . ?
 C3A H3AB 0.9700 . ?
 C3A H3AA 0.9700 . ?
 C3A C8A 1.538(9) . ?
 C4A H4AB 0.9700 . ?
 C4A H4AA 0.9700 . ?
 C4A C5A 1.517(10) . ?
 C4A C7A 1.528(10) . ?
 C5A H5A 0.9800 . ?
 C6A H6A 0.9800 . ?
 C6A C7A 1.511(10) . ?
 C7A H7AA 0.9700 . ?
 C7A H7AB 0.9700 . ?
 C8A H8AA 0.9700 . ?
 C8A H8AB 0.9700 . ?
 C9A H9AA 0.9600 . ?
 C9A H9AB 0.9600 . ?
 C9A H9AC 0.9600 . ?
 C10A H10A 0.9600 . ?
 C10A H10B 0.9600 . ?
 C10A H10C 0.9600 . ?
 C11A C12A 1.389(9) . ?
 C11A C16A 1.389(9) . ?
 C12A H12A 0.9300 . ?
 C12A C13A 1.395(10) . ?
 C13A H13A 0.9300 . ?
 C13A C14A 1.371(12) . ?
 C14A H14A 0.9300 . ?
 C14A C15A 1.366(12) . ?
 C15A H15A 0.9300 . ?
 C15A C16A 1.405(10) . ?
 C16A H16A 0.9300 . ?
 C17A H17A 0.9600 . ?
 C17A H17B 0.9600 . ?
 C17A H17C 0.9600 . ?
 C18A H18A 0.9600 . ?
 C18A H18B 0.9600 . ?
 C18A H18C 0.9600 . ?
 C19A C20A 1.386(10) . ?
 C19A C24A 1.411(10) . ?
 C20A H20A 0.9300 . ?
 C20A C21A 1.396(12) . ?
 C21A H21A 0.9300 . ?
 C21A C22A 1.362(13) . ?
 C22A H22A 0.9300 . ?
 C22A C23A 1.369(12) . ?
 C23A H23A 0.9300 . ?
 C23A C24A 1.360(11) . ?
 C24A H24A 0.9300 . ?
 F1 C31 1.377(10) . ?
 F2 C31 1.302(8) . ?
 F3 C31 1.314(10) . ?
 F4 C32 1.337(8) . ?
 F5 C32 1.337(9) . ?
 F6 C32 1.319(9) . ?
 F7 C39 1.304(8) . ?
 F8 C39 1.341(8) . ?
 F9 C39 1.322(8) . ?
 F10 C40 1.327(8) . ?
 F11 C40 1.330(9) . ?
 F12 C40 1.350(10) . ?
 F13 C47 1.329(9) . ?
 F14 C47 1.313(9) . ?
 F15 C47 1.340(8) . ?
 F16 C48 1.345(8) . ?
 F17 C48 1.342(7) . ?
 F18 C48 1.338(8) . ?
 F19 C55 1.331(9) . ?
 F20 C55 1.338(9) . ?
 F21 C55 1.302(9) . ?
 F22 C56 1.349(8) . ?
 F23 C56 1.337(8) . ?
 F24 C56 1.333(8) . ?
 C25 C26 1.405(9) . ?
 C25 C30 1.389(9) . ?
 C25 B1 1.645(9) . ?
 C26 H26 0.9300 . ?
 C26 C27 1.391(9) . ?
 C27 C28 1.383(10) . ?
 C27 C31 1.491(10) . ?
 C28 H28 0.9300 . ?
 C28 C29 1.373(10) . ?
 C29 C30 1.396(9) . ?
 C29 C32 1.502(10) . ?
 C30 H30 0.9300 . ?
 C33 C34 1.399(9) . ?
 C33 C38 1.398(9) . ?
 C33 B1 1.630(10) . ?
 C34 H34 0.9300 . ?
 C34 C35 1.407(9) . ?
 C35 C36 1.375(9) . ?
 C35 C39 1.504(9) . ?
 C36 H36 0.9300 . ?
 C36 C37 1.386(9) . ?
 C37 C38 1.397(9) . ?
 C37 C40 1.505(9) . ?
 C38 H38 0.9300 . ?
 C41 C42 1.386(9) . ?
 C41 C46 1.405(9) . ?
 C41 B1 1.650(9) . ?
 C42 H42 0.9300 . ?
 C42 C43 1.393(9) . ?
 C43 C44 1.380(10) . ?
 C43 C47 1.473(9) . ?
 C44 H44 0.9300 . ?
 C44 C45 1.386(10) . ?
 C45 C46 1.385(9) . ?
 C45 C48 1.506(10) . ?
 C46 H46 0.9300 . ?
 C49 C50 1.407(9) . ?
 C49 C54 1.387(9) . ?
 C49 B1 1.634(10) . ?
 C50 H50 0.9300 . ?
 C50 C51 1.395(9) . ?
 C51 C52 1.397(9) . ?
 C51 C55 1.477(9) . ?
 C52 H52 0.9300 . ?
 C52 C53 1.369(9) . ?
 C53 C54 1.395(9) . ?
 C53 C56 1.488(9) . ?
 C54 H54 0.9300 . ?
 F1A C31A 1.355(8) . ?
 F2A C31A 1.331(9) . ?
 F3A C31A 1.336(9) . ?
 F4A C32A 1.325(16) . ?
 F5A C32A 1.386(16) . ?
 F6A C32A 1.337(15) . ?
 F7A C39A 1.334(9) . ?
 F8A C39A 1.335(9) . ?
 F9A C39A 1.318(9) . ?
 F10A C40A 1.342(8) . ?
 F11A C40A 1.335(8) . ?
 F12A C40A 1.337(8) . ?
 F13A C47A 1.300(10) . ?
 F14A C47A 1.333(9) . ?
 F15A C47A 1.342(10) . ?
 F16A C48A 1.328(8) . ?
 F17A C48A 1.331(7) . ?
 F18A C48A 1.350(8) . ?
 F19A C55A 1.295(13) . ?
 F20A C55A 1.410(14) . ?
 F21A C55A 1.329(19) . ?
 F22A C56A 1.306(8) . ?
 F23A C56A 1.295(10) . ?
 F24A C56A 1.324(9) . ?
 C25A C26A 1.415(9) . ?
 C25A C30A 1.392(9) . ?
 C25A B1A 1.637(9) . ?
 C26A H26A 0.9300 . ?
 C26A C27A 1.385(9) . ?
 C27A C28A 1.386(10) . ?
 C27A C31A 1.500(10) . ?
 C28A H28A 0.9300 . ?
 C28A C29A 1.377(10) . ?
 C29A C30A 1.388(9) . ?
 C29A C32A 1.504(10) . ?
 C30A H30A 0.9300 . ?
 C32A F4B 1.325(13) . ?
 C32A F5B 1.267(15) . ?
 C32A F6B 1.301(14) . ?
 C33A C34A 1.412(9) . ?
 C33A C38A 1.404(9) . ?
 C33A B1A 1.635(9) . ?
 C34A H34A 0.9300 . ?
 C34A C35A 1.400(9) . ?
 C35A C36A 1.370(10) . ?
 C35A C39A 1.505(10) . ?
 C36A H36A 0.9300 . ?
 C36A C37A 1.391(9) . ?
 C37A C38A 1.395(9) . ?
 C37A C40A 1.493(10) . ?
 C38A H38A 0.9300 . ?
 C41A C42A 1.389(9) . ?
 C41A C46A 1.401(9) . ?
 C41A B1A 1.642(9) . ?
 C42A H42A 0.9300 . ?
 C42A C43A 1.391(9) . ?
 C43A C44A 1.386(9) . ?
 C43A C47A 1.495(10) . ?
 C44A H44A 0.9300 . ?
 C44A C45A 1.402(8) . ?
 C45A C46A 1.377(9) . ?
 C45A C48A 1.504(9) . ?
 C46A H46A 0.9300 . ?
 C49A C50A 1.394(9) . ?
 C49A C54A 1.407(9) . ?
 C49A B1A 1.646(9) . ?
 C50A H50A 0.9300 . ?
 C50A C51A 1.374(9) . ?
 C51A C52A 1.377(9) . ?
 C51A C55A 1.498(10) . ?
 C52A H52A 0.9300 . ?
 C52A C53A 1.387(10) . ?
 C53A C54A 1.391(9) . ?
 C53A C56A 1.503(9) . ?
 C54A H54A 0.9300 . ?
 C55A F19B 1.288(14) . ?
 C55A F20B 1.28(2) . ?
 C55A F21B 1.309(14) . ?
 O1 C58 1.457(11) . ?
 O1 C59 1.381(11) . ?
 C57 H57A 0.9600 . ?
 C57 H57B 0.9600 . ?
 C57 H57C 0.9600 . ?
 C57 C58 1.452(14) . ?
 C58 H58A 0.9700 . ?
 C58 H58B 0.9700 . ?
 C59 H59A 0.9700 . ?
 C59 H59B 0.9700 . ?
 C59 C60 1.557(18) . ?
 C60 H60A 0.9600 . ?
 C60 H60B 0.9600 . ?
 C60 H60C 0.9600 . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 P1 Ir1 P2 93.58(6) . . ?
 C1 Ir1 P1 93.42(19) . . ?
 C1 Ir1 P2 160.2(2) . . ?
 C2 Ir1 P1 90.6(2) . . ?
 C2 Ir1 P2 161.8(2) . . ?
 C2 Ir1 C1 36.4(3) . . ?
 C2 Ir1 C5 79.5(3) . . ?
 C5 Ir1 P1 163.29(19) . . ?
 C5 Ir1 P2 92.03(18) . . ?
 C5 Ir1 C1 86.5(3) . . ?
 C6 Ir1 P1 158.9(2) . . ?
 C6 Ir1 P2 87.29(17) . . ?
 C6 Ir1 C1 79.6(2) . . ?
 C6 Ir1 C2 95.2(3) . . ?
 C6 Ir1 C5 37.1(3) . . ?
 C9 P1 Ir1 118.0(3) . . ?
 C10 P1 Ir1 117.2(2) . . ?
 C10 P1 C9 100.4(3) . . ?
 C11 P1 Ir1 111.6(2) . . ?
 C11 P1 C9 101.0(3) . . ?
 C11 P1 C10 106.7(4) . . ?
 C17 P2 Ir1 111.5(2) . . ?
 C18 P2 Ir1 116.2(2) . . ?
 C18 P2 C17 102.5(4) . . ?
 C19 P2 Ir1 120.1(2) . . ?
 C19 P2 C17 104.5(3) . . ?
 C19 P2 C18 99.8(3) . . ?
 Ir1 C1 H1 113.6 . . ?
 C2 C1 Ir1 71.3(4) . . ?
 C2 C1 H1 113.6 . . ?
 C2 C1 C8 124.9(7) . . ?
 C8 C1 Ir1 112.3(4) . . ?
 C8 C1 H1 113.6 . . ?
 Ir1 C2 H2 114.1 . . ?
 C1 C2 Ir1 72.3(4) . . ?
 C1 C2 H2 114.1 . . ?
 C1 C2 C3 125.0(7) . . ?
 C3 C2 Ir1 109.3(5) . . ?
 C3 C2 H2 114.1 . . ?
 C2 C3 H3A 108.7 . . ?
 C2 C3 H3B 108.7 . . ?
 C2 C3 C4 114.1(6) . . ?
 H3A C3 H3B 107.6 . . ?
 C4 C3 H3A 108.7 . . ?
 C4 C3 H3B 108.7 . . ?
 C3 C4 H4A 109.0 . . ?
 C3 C4 H4B 109.0 . . ?
 H4A C4 H4B 107.8 . . ?
 C5 C4 C3 112.9(6) . . ?
 C5 C4 H4A 109.0 . . ?
 C5 C4 H4B 109.0 . . ?
 Ir1 C5 H5 113.4 . . ?
 C4 C5 Ir1 113.3(5) . . ?
 C4 C5 H5 113.4 . . ?
 C6 C5 Ir1 70.7(4) . . ?
 C6 C5 C4 125.1(6) . . ?
 C6 C5 H5 113.4 . . ?
 Ir1 C6 H6 114.2 . . ?
 C5 C6 Ir1 72.2(4) . . ?
 C5 C6 H6 114.2 . . ?
 C5 C6 C7 124.2(7) . . ?
 C7 C6 Ir1 110.1(4) . . ?
 C7 C6 H6 114.2 . . ?
 C6 C7 H7A 108.8 . . ?
 C6 C7 H7B 108.8 . . ?
 H7A C7 H7B 107.7 . . ?
 C8 C7 C6 113.8(6) . . ?
 C8 C7 H7A 108.8 . . ?
 C8 C7 H7B 108.8 . . ?
 C1 C8 H8A 108.8 . . ?
 C1 C8 H8B 108.8 . . ?
 C7 C8 C1 113.9(6) . . ?
 C7 C8 H8A 108.8 . . ?
 C7 C8 H8B 108.8 . . ?
 H8A C8 H8B 107.7 . . ?
 P1 C9 H9A 109.5 . . ?
 P1 C9 H9B 109.5 . . ?
 P1 C9 H9C 109.5 . . ?
 H9A C9 H9B 109.5 . . ?
 H9A C9 H9C 109.5 . . ?
 H9B C9 H9C 109.5 . . ?
 P1 C10 H10D 109.5 . . ?
 P1 C10 H10E 109.5 . . ?
 P1 C10 H10F 109.5 . . ?
 H10D C10 H10E 109.5 . . ?
 H10D C10 H10F 109.5 . . ?
 H10E C10 H10F 109.5 . . ?
 C12 C11 P1 117.9(5) . . ?
 C16 C11 P1 123.4(6) . . ?
 C16 C11 C12 118.7(7) . . ?
 C11 C12 H12 119.4 . . ?
 C13 C12 C11 121.2(7) . . ?
 C13 C12 H12 119.4 . . ?
 C12 C13 H13 120.2 . . ?
 C12 C13 C14 119.7(7) . . ?
 C14 C13 H13 120.2 . . ?
 C13 C14 H14 119.6 . . ?
 C13 C14 C15 120.8(7) . . ?
 C15 C14 H14 119.6 . . ?
 C14 C15 H15 120.4 . . ?
 C16 C15 C14 119.3(7) . . ?
 C16 C15 H15 120.4 . . ?
 C11 C16 H16 119.8 . . ?
 C15 C16 C11 120.5(7) . . ?
 C15 C16 H16 119.8 . . ?
 P2 C17 H17D 109.5 . . ?
 P2 C17 H17E 109.5 . . ?
 P2 C17 H17F 109.5 . . ?
 H17D C17 H17E 109.5 . . ?
 H17D C17 H17F 109.5 . . ?
 H17E C17 H17F 109.5 . . ?
 P2 C18 H18D 109.5 . . ?
 P2 C18 H18E 109.5 . . ?
 P2 C18 H18F 109.5 . . ?
 H18D C18 H18E 109.5 . . ?
 H18D C18 H18F 109.5 . . ?
 H18E C18 H18F 109.5 . . ?
 C20 C19 P2 123.1(5) . . ?
 C20 C19 C24 118.3(6) . . ?
 C24 C19 P2 118.5(5) . . ?
 C19 C20 H20 119.4 . . ?
 C19 C20 C21 121.3(7) . . ?
 C21 C20 H20 119.4 . . ?
 C20 C21 H21 120.4 . . ?
 C22 C21 C20 119.1(7) . . ?
 C22 C21 H21 120.4 . . ?
 C21 C22 H22 119.7 . . ?
 C23 C22 C21 120.6(6) . . ?
 C23 C22 H22 119.7 . . ?
 C22 C23 H23 119.9 . . ?
 C22 C23 C24 120.1(7) . . ?
 C24 C23 H23 119.9 . . ?
 C19 C24 H24 119.7 . . ?
 C23 C24 C19 120.6(7) . . ?
 C23 C24 H24 119.7 . . ?
 P1A Ir1A P2A 93.98(6) . . ?
 C1A Ir1A P1A 163.48(18) . . ?
 C1A Ir1A P2A 92.56(18) . . ?
 C2A Ir1A P1A 89.17(16) . . ?
 C2A Ir1A P2A 157.5(2) . . ?
 C2A Ir1A C1A 79.1(2) . . ?
 C2A Ir1A C5A 36.7(3) . . ?
 C5A Ir1A P1A 91.63(18) . . ?
 C5A Ir1A P2A 164.6(2) . . ?
 C5A Ir1A C1A 86.0(2) . . ?
 C6A Ir1A P1A 158.1(2) . . ?
 C6A Ir1A P2A 90.51(19) . . ?
 C6A Ir1A C1A 36.7(2) . . ?
 C6A Ir1A C2A 94.8(3) . . ?
 C6A Ir1A C5A 79.2(3) . . ?
 C9A P1A Ir1A 114.7(2) . . ?
 C9A P1A C10A 100.5(4) . . ?
 C9A P1A C11A 105.7(3) . . ?
 C10A P1A Ir1A 116.7(2) . . ?
 C11A P1A Ir1A 116.9(2) . . ?
 C11A P1A C10A 100.1(3) . . ?
 C17A P2A Ir1A 118.0(3) . . ?
 C18A P2A Ir1A 115.6(3) . . ?
 C18A P2A C17A 101.1(4) . . ?
 C19A P2A Ir1A 113.3(2) . . ?
 C19A P2A C17A 101.0(3) . . ?
 C19A P2A C18A 106.1(4) . . ?
 Ir1A C1A H1A 114.0 . . ?
 C6A C1A Ir1A 70.3(4) . . ?
 C6A C1A H1A 114.0 . . ?
 C6A C1A C8A 123.6(6) . . ?
 C8A C1A Ir1A 113.4(4) . . ?
 C8A C1A H1A 114.0 . . ?
 Ir1A C2A H2A 113.8 . . ?
 C3A C2A Ir1A 110.3(4) . . ?
 C3A C2A H2A 113.8 . . ?
 C5A C2A Ir1A 72.5(4) . . ?
 C5A C2A H2A 113.8 . . ?
 C5A C2A C3A 125.3(7) . . ?
 C2A C3A H3AB 109.0 . . ?
 C2A C3A H3AA 109.0 . . ?
 C2A C3A C8A 113.0(6) . . ?
 H3AB C3A H3AA 107.8 . . ?
 C8A C3A H3AB 109.0 . . ?
 C8A C3A H3AA 109.0 . . ?
 H4AB C4A H4AA 107.9 . . ?
 C5A C4A H4AB 109.2 . . ?
 C5A C4A H4AA 109.2 . . ?
 C5A C4A C7A 112.2(6) . . ?
 C7A C4A H4AB 109.2 . . ?
 C7A C4A H4AA 109.2 . . ?
 Ir1A C5A H5A 113.3 . . ?
 C2A C5A Ir1A 70.7(4) . . ?
 C2A C5A C4A 125.6(6) . . ?
 C2A C5A H5A 113.3 . . ?
 C4A C5A Ir1A 113.1(5) . . ?
 C4A C5A H5A 113.3 . . ?
 Ir1A C6A H6A 113.2 . . ?
 C1A C6A Ir1A 72.9(4) . . ?
 C1A C6A H6A 113.2 . . ?
 C1A C6A C7A 127.0(6) . . ?
 C7A C6A Ir1A 109.8(4) . . ?
 C7A C6A H6A 113.2 . . ?
 C4A C7A H7AA 109.2 . . ?
 C4A C7A H7AB 109.2 . . ?
 C6A C7A C4A 112.1(6) . . ?
 C6A C7A H7AA 109.2 . . ?
 C6A C7A H7AB 109.2 . . ?
 H7AA C7A H7AB 107.9 . . ?
 C1A C8A C3A 111.4(5) . . ?
 C1A C8A H8AA 109.4 . . ?
 C1A C8A H8AB 109.4 . . ?
 C3A C8A H8AA 109.4 . . ?
 C3A C8A H8AB 109.4 . . ?
 H8AA C8A H8AB 108.0 . . ?
 P1A C9A H9AA 109.5 . . ?
 P1A C9A H9AB 109.5 . . ?
 P1A C9A H9AC 109.5 . . ?
 H9AA C9A H9AB 109.5 . . ?
 H9AA C9A H9AC 109.5 . . ?
 H9AB C9A H9AC 109.5 . . ?
 P1A C10A H10A 109.5 . . ?
 P1A C10A H10B 109.5 . . ?
 P1A C10A H10C 109.5 . . ?
 H10A C10A H10B 109.5 . . ?
 H10A C10A H10C 109.5 . . ?
 H10B C10A H10C 109.5 . . ?
 C12A C11A P1A 117.5(5) . . ?
 C12A C11A C16A 120.2(6) . . ?
 C16A C11A P1A 122.3(5) . . ?
 C11A C12A H12A 120.0 . . ?
 C11A C12A C13A 119.9(7) . . ?
 C13A C12A H12A 120.0 . . ?
 C12A C13A H13A 120.1 . . ?
 C14A C13A C12A 119.9(8) . . ?
 C14A C13A H13A 120.1 . . ?
 C13A C14A H14A 119.8 . . ?
 C15A C14A C13A 120.5(7) . . ?
 C15A C14A H14A 119.8 . . ?
 C14A C15A H15A 119.6 . . ?
 C14A C15A C16A 120.9(8) . . ?
 C16A C15A H15A 119.6 . . ?
 C11A C16A C15A 118.6(7) . . ?
 C11A C16A H16A 120.7 . . ?
 C15A C16A H16A 120.7 . . ?
 P2A C17A H17A 109.5 . . ?
 P2A C17A H17B 109.5 . . ?
 P2A C17A H17C 109.5 . . ?
 H17A C17A H17B 109.5 . . ?
 H17A C17A H17C 109.5 . . ?
 H17B C17A H17C 109.5 . . ?
 P2A C18A H18A 109.5 . . ?
 P2A C18A H18B 109.5 . . ?
 P2A C18A H18C 109.5 . . ?
 H18A C18A H18B 109.5 . . ?
 H18A C18A H18C 109.5 . . ?
 H18B C18A H18C 109.5 . . ?
 C20A C19A P2A 124.1(6) . . ?
 C20A C19A C24A 118.0(7) . . ?
 C24A C19A P2A 117.9(5) . . ?
 C19A C20A H20A 120.5 . . ?
 C19A C20A C21A 119.0(8) . . ?
 C21A C20A H20A 120.5 . . ?
 C20A C21A H21A 119.4 . . ?
 C22A C21A C20A 121.2(8) . . ?
 C22A C21A H21A 119.4 . . ?
 C21A C22A H22A 119.7 . . ?
 C21A C22A C23A 120.5(8) . . ?
 C23A C22A H22A 119.7 . . ?
 C22A C23A H23A 120.3 . . ?
 C24A C23A C22A 119.3(8) . . ?
 C24A C23A H23A 120.3 . . ?
 C19A C24A H24A 119.1 . . ?
 C23A C24A C19A 121.8(8) . . ?
 C23A C24A H24A 119.1 . . ?
 C26 C25 B1 123.0(6) . . ?
 C30 C25 C26 115.5(6) . . ?
 C30 C25 B1 121.4(6) . . ?
 C25 C26 H26 118.8 . . ?
 C27 C26 C25 122.3(7) . . ?
 C27 C26 H26 118.8 . . ?
 C26 C27 C31 120.9(7) . . ?
 C28 C27 C26 120.6(6) . . ?
 C28 C27 C31 118.5(6) . . ?
 C27 C28 H28 120.8 . . ?
 C29 C28 C27 118.3(6) . . ?
 C29 C28 H28 120.8 . . ?
 C28 C29 C30 120.9(6) . . ?
 C28 C29 C32 120.2(6) . . ?
 C30 C29 C32 118.9(7) . . ?
 C25 C30 C29 122.4(6) . . ?
 C25 C30 H30 118.8 . . ?
 C29 C30 H30 118.8 . . ?
 F1 C31 C27 111.2(7) . . ?
 F2 C31 F1 102.9(7) . . ?
 F2 C31 F3 111.1(8) . . ?
 F2 C31 C27 114.4(7) . . ?
 F3 C31 F1 101.0(7) . . ?
 F3 C31 C27 114.7(6) . . ?
 F4 C32 C29 112.2(7) . . ?
 F5 C32 F4 105.5(6) . . ?
 F5 C32 C29 113.6(6) . . ?
 F6 C32 F4 105.2(6) . . ?
 F6 C32 F5 108.6(8) . . ?
 F6 C32 C29 111.2(6) . . ?
 C34 C33 B1 123.2(5) . . ?
 C38 C33 C34 115.5(6) . . ?
 C38 C33 B1 120.9(6) . . ?
 C33 C34 H34 119.1 . . ?
 C33 C34 C35 121.9(6) . . ?
 C35 C34 H34 119.1 . . ?
 C34 C35 C39 118.9(6) . . ?
 C36 C35 C34 121.1(6) . . ?
 C36 C35 C39 119.9(6) . . ?
 C35 C36 H36 121.0 . . ?
 C35 C36 C37 118.1(6) . . ?
 C37 C36 H36 121.0 . . ?
 C36 C37 C38 120.7(6) . . ?
 C36 C37 C40 122.3(6) . . ?
 C38 C37 C40 116.9(6) . . ?
 C33 C38 H38 118.7 . . ?
 C37 C38 C33 122.6(6) . . ?
 C37 C38 H38 118.7 . . ?
 F7 C39 F8 105.7(6) . . ?
 F7 C39 F9 109.0(6) . . ?
 F7 C39 C35 113.6(6) . . ?
 F8 C39 C35 111.2(6) . . ?
 F9 C39 F8 104.3(6) . . ?
 F9 C39 C35 112.4(6) . . ?
 F10 C40 F11 108.0(7) . . ?
 F10 C40 F12 106.2(6) . . ?
 F10 C40 C37 112.8(6) . . ?
 F11 C40 F12 105.0(6) . . ?
 F11 C40 C37 113.0(6) . . ?
 F12 C40 C37 111.4(7) . . ?
 C42 C41 C46 115.6(5) . . ?
 C42 C41 B1 123.9(6) . . ?
 C46 C41 B1 120.2(5) . . ?
 C41 C42 H42 118.4 . . ?
 C41 C42 C43 123.1(6) . . ?
 C43 C42 H42 118.4 . . ?
 C42 C43 C47 119.0(6) . . ?
 C44 C43 C42 120.0(6) . . ?
 C44 C43 C47 121.0(6) . . ?
 C43 C44 H44 120.8 . . ?
 C43 C44 C45 118.5(6) . . ?
 C45 C44 H44 120.8 . . ?
 C44 C45 C48 118.9(6) . . ?
 C46 C45 C44 121.0(6) . . ?
 C46 C45 C48 120.0(6) . . ?
 C41 C46 H46 119.1 . . ?
 C45 C46 C41 121.9(6) . . ?
 C45 C46 H46 119.1 . . ?
 F13 C47 F15 104.1(6) . . ?
 F13 C47 C43 112.7(6) . . ?
 F14 C47 F13 105.7(7) . . ?
 F14 C47 F15 106.9(6) . . ?
 F14 C47 C43 113.3(6) . . ?
 F15 C47 C43 113.3(6) . . ?
 F16 C48 C45 112.3(5) . . ?
 F17 C48 F16 106.1(5) . . ?
 F17 C48 C45 110.6(6) . . ?
 F18 C48 F16 107.1(5) . . ?
 F18 C48 F17 107.0(5) . . ?
 F18 C48 C45 113.3(6) . . ?
 C50 C49 B1 123.4(6) . . ?
 C54 C49 C50 115.0(6) . . ?
 C54 C49 B1 121.4(6) . . ?
 C49 C50 H50 118.5 . . ?
 C51 C50 C49 123.0(6) . . ?
 C51 C50 H50 118.5 . . ?
 C50 C51 C52 119.6(6) . . ?
 C50 C51 C55 120.2(6) . . ?
 C52 C51 C55 120.1(6) . . ?
 C51 C52 H52 120.7 . . ?
 C53 C52 C51 118.6(6) . . ?
 C53 C52 H52 120.7 . . ?
 C52 C53 C54 120.9(6) . . ?
 C52 C53 C56 121.4(6) . . ?
 C54 C53 C56 117.7(6) . . ?
 C49 C54 C53 122.9(6) . . ?
 C49 C54 H54 118.6 . . ?
 C53 C54 H54 118.6 . . ?
 F19 C55 F20 104.0(6) . . ?
 F19 C55 C51 113.3(6) . . ?
 F20 C55 C51 112.7(6) . . ?
 F21 C55 F19 107.5(7) . . ?
 F21 C55 F20 105.6(6) . . ?
 F21 C55 C51 113.0(7) . . ?
 F22 C56 C53 111.3(6) . . ?
 F23 C56 F22 105.9(5) . . ?
 F23 C56 C53 112.4(5) . . ?
 F24 C56 F22 106.5(6) . . ?
 F24 C56 F23 107.2(6) . . ?
 F24 C56 C53 113.1(5) . . ?
 C25 B1 C41 104.0(5) . . ?
 C33 B1 C25 112.2(5) . . ?
 C33 B1 C41 111.5(5) . . ?
 C33 B1 C49 104.8(5) . . ?
 C49 B1 C25 112.6(5) . . ?
 C49 B1 C41 111.9(5) . . ?
 C26A C25A B1A 122.5(6) . . ?
 C30A C25A C26A 115.7(6) . . ?
 C30A C25A B1A 121.6(6) . . ?
 C25A C26A H26A 119.1 . . ?
 C27A C26A C25A 121.8(6) . . ?
 C27A C26A H26A 119.1 . . ?
 C26A C27A C28A 120.6(6) . . ?
 C26A C27A C31A 120.5(6) . . ?
 C28A C27A C31A 118.9(6) . . ?
 C27A C28A H28A 120.5 . . ?
 C29A C28A C27A 119.0(6) . . ?
 C29A C28A H28A 120.5 . . ?
 C28A C29A C30A 120.3(7) . . ?
 C28A C29A C32A 119.9(7) . . ?
 C30A C29A C32A 119.7(7) . . ?
 C25A C30A H30A 118.7 . . ?
 C29A C30A C25A 122.7(7) . . ?
 C29A C30A H30A 118.7 . . ?
 F1A C31A C27A 110.7(6) . . ?
 F2A C31A F1A 106.4(6) . . ?
 F2A C31A F3A 107.1(6) . . ?
 F2A C31A C27A 112.9(7) . . ?
 F3A C31A F1A 106.2(7) . . ?
 F3A C31A C27A 113.1(6) . . ?
 F4A C32A F5A 104.1(12) . . ?
 F4A C32A F6A 104.3(12) . . ?
 F4A C32A C29A 116.3(10) . . ?
 F5A C32A C29A 115.5(8) . . ?
 F6A C32A F5A 101.0(12) . . ?
 F6A C32A C29A 113.9(9) . . ?
 F4B C32A C29A 111.1(8) . . ?
 F5B C32A C29A 108.9(9) . . ?
 F5B C32A F4B 109.2(11) . . ?
 F5B C32A F6B 110.7(12) . . ?
 F6B C32A C29A 109.6(8) . . ?
 F6B C32A F4B 107.3(11) . . ?
 C34A C33A B1A 124.2(6) . . ?
 C38A C33A C34A 115.3(5) . . ?
 C38A C33A B1A 120.2(6) . . ?
 C33A C34A H34A 119.1 . . ?
 C35A C34A C33A 121.7(6) . . ?
 C35A C34A H34A 119.1 . . ?
 C34A C35A C39A 118.2(6) . . ?
 C36A C35A C34A 121.5(6) . . ?
 C36A C35A C39A 120.3(6) . . ?
 C35A C36A H36A 120.9 . . ?
 C35A C36A C37A 118.2(6) . . ?
 C37A C36A H36A 120.9 . . ?
 C36A C37A C38A 120.6(6) . . ?
 C36A C37A C40A 119.2(6) . . ?
 C38A C37A C40A 120.1(6) . . ?
 C33A C38A H38A 118.7 . . ?
 C37A C38A C33A 122.6(6) . . ?
 C37A C38A H38A 118.7 . . ?
 F7A C39A F8A 106.0(7) . . ?
 F7A C39A C35A 111.0(6) . . ?
 F8A C39A C35A 112.2(6) . . ?
 F9A C39A F7A 107.2(6) . . ?
 F9A C39A F8A 107.1(6) . . ?
 F9A C39A C35A 112.9(7) . . ?
 F10A C40A C37A 112.6(6) . . ?
 F11A C40A F10A 105.8(5) . . ?
 F11A C40A F12A 107.2(6) . . ?
 F11A C40A C37A 112.1(6) . . ?
 F12A C40A F10A 105.9(6) . . ?
 F12A C40A C37A 112.8(6) . . ?
 C42A C41A C46A 115.8(6) . . ?
 C42A C41A B1A 124.3(5) . . ?
 C46A C41A B1A 119.8(5) . . ?
 C41A C42A H42A 118.8 . . ?
 C41A C42A C43A 122.4(6) . . ?
 C43A C42A H42A 118.8 . . ?
 C42A C43A C47A 119.3(6) . . ?
 C44A C43A C42A 121.6(6) . . ?
 C44A C43A C47A 119.1(6) . . ?
 C43A C44A H44A 121.8 . . ?
 C43A C44A C45A 116.3(6) . . ?
 C45A C44A H44A 121.8 . . ?
 C44A C45A C48A 120.6(6) . . ?
 C46A C45A C44A 121.9(6) . . ?
 C46A C45A C48A 117.4(6) . . ?
 C41A C46A H46A 119.0 . . ?
 C45A C46A C41A 122.0(6) . . ?
 C45A C46A H46A 119.0 . . ?
 F13A C47A F14A 106.6(7) . . ?
 F13A C47A F15A 107.2(7) . . ?
 F13A C47A C43A 113.1(7) . . ?
 F14A C47A F15A 102.7(7) . . ?
 F14A C47A C43A 113.6(6) . . ?
 F15A C47A C43A 112.8(7) . . ?
 F16A C48A F17A 107.4(6) . . ?
 F16A C48A F18A 105.7(5) . . ?
 F16A C48A C45A 113.3(6) . . ?
 F17A C48A F18A 105.8(5) . . ?
 F17A C48A C45A 113.1(5) . . ?
 F18A C48A C45A 110.9(6) . . ?
 C50A C49A C54A 114.8(6) . . ?
 C50A C49A B1A 121.7(6) . . ?
 C54A C49A B1A 123.3(6) . . ?
 C49A C50A H50A 118.3 . . ?
 C51A C50A C49A 123.3(6) . . ?
 C51A C50A H50A 118.3 . . ?
 C50A C51A C52A 121.1(7) . . ?
 C50A C51A C55A 119.1(6) . . ?
 C52A C51A C55A 119.8(6) . . ?
 C51A C52A H52A 121.1 . . ?
 C51A C52A C53A 117.7(6) . . ?
 C53A C52A H52A 121.1 . . ?
 C52A C53A C54A 121.0(6) . . ?
 C52A C53A C56A 119.0(6) . . ?
 C54A C53A C56A 120.0(7) . . ?
 C49A C54A H54A 119.0 . . ?
 C53A C54A C49A 122.0(6) . . ?
 C53A C54A H54A 119.0 . . ?
 F19A C55A F20A 105.7(11) . . ?
 F19A C55A F21A 109.2(12) . . ?
 F19A C55A C51A 117.2(8) . . ?
 F20A C55A C51A 109.9(8) . . ?
 F21A C55A F20A 97.8(10) . . ?
 F21A C55A C51A 114.9(11) . . ?
 F19B C55A C51A 109.9(8) . . ?
 F19B C55A F21B 110.2(12) . . ?
 F20B C55A C51A 113.7(13) . . ?
 F20B C55A F19B 108.6(12) . . ?
 F20B C55A F21B 104.4(12) . . ?
 F21B C55A C51A 110.0(8) . . ?
 F22A C56A F24A 105.2(6) . . ?
 F22A C56A C53A 113.5(6) . . ?
 F23A C56A F22A 107.0(7) . . ?
 F23A C56A F24A 104.8(7) . . ?
 F23A C56A C53A 113.4(6) . . ?
 F24A C56A C53A 112.2(7) . . ?
 C25A B1A C41A 104.7(5) . . ?
 C25A B1A C49A 114.5(5) . . ?
 C33A B1A C25A 113.1(5) . . ?
 C33A B1A C41A 111.0(5) . . ?
 C33A B1A C49A 104.4(5) . . ?
 C41A B1A C49A 109.3(5) . . ?
 C59 O1 C58 111.6(9) . . ?
 H57A C57 H57B 109.5 . . ?
 H57A C57 H57C 109.5 . . ?
 H57B C57 H57C 109.5 . . ?
 C58 C57 H57A 109.5 . . ?
 C58 C57 H57B 109.5 . . ?
 C58 C57 H57C 109.5 . . ?
 O1 C58 H58A 109.6 . . ?
 O1 C58 H58B 109.6 . . ?
 C57 C58 O1 110.4(9) . . ?
 C57 C58 H58A 109.6 . . ?
 C57 C58 H58B 109.6 . . ?
 H58A C58 H58B 108.1 . . ?
 O1 C59 H59A 109.2 . . ?
 O1 C59 H59B 109.2 . . ?
 O1 C59 C60 111.9(11) . . ?
 H59A C59 H59B 107.9 . . ?
 C60 C59 H59A 109.2 . . ?
 C60 C59 H59B 109.2 . . ?
 C59 C60 H60A 109.5 . . ?
 C59 C60 H60B 109.5 . . ?
 C59 C60 H60C 109.5 . . ?
 H60A C60 H60B 109.5 . . ?
 H60A C60 H60C 109.5 . . ?
 H60B C60 H60C 109.5 . . ?

_olex2_date_sample_data_collection  2018-12-12
_olex2_exptl_crystal_mounting_method  'mounted in a polyimide loop'
_olex2_submission_special_instructions  'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max  1.630
_oxdiff_exptl_absorpt_empirical_full_min  0.589
loop_
  _twin_individual_id
  _twin_individual_mass_fraction_refined
 1 0.548(4)
 2 0.452(4)

data_1d
_audit_creation_date               2018-04-07
_audit_creation_method
;
Olex2 1.2
(compiled 2018.04.03 svn.r3497 for OlexSys, GUI svn.r5486)
;
_shelx_SHELXL_version_number       '2018/1'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C56 H66 Ir P2, C32 H12 B F24'
_chemical_formula_sum              'C88 H78 B F24 Ir P2'
_chemical_formula_weight           1856.45
_chemical_melting_point            ?
_chemical_oxdiff_formula           C88H78BF24IrP2
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'B' 'B' 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'F' 'F' 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Ir' 'Ir' -1.4442 7.9887
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system        'triclinic'
_space_group_IT_number             2
_space_group_name_H-M_alt          'P -1'
_space_group_name_Hall             '-P 1'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, -z'

_cell_length_a                     12.9847(2)
_cell_length_b                     16.3076(3)
_cell_length_c                     19.9591(3)
_cell_angle_alpha                  95.5387(14)
_cell_angle_beta                   104.5920(14)
_cell_angle_gamma                  92.1533(14)
_cell_volume                       4062.49(12)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      39451
_cell_measurement_temperature      100.01(10)
_cell_measurement_theta_max        29.8720
_cell_measurement_theta_min        2.5970
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      1.783
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.89481
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              orange
_exptl_crystal_colour_primary      orange
_exptl_crystal_density_diffrn      1.518
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               1868
loop_
  _exptl_crystal_face_index_h
  _exptl_crystal_face_index_k
  _exptl_crystal_face_index_l
  _exptl_crystal_face_perp_dist
 14 13 -2 0.1060
 -14 -13 2 0.1060
 -5 20 -12 0.1237
 9 -17 11 0.1317
 -16 10 12 0.1024
 16 -10 -12 0.1024
 -5 -12 25 0.0999
 6 11 -26 0.1020
 -1 -10 26 0.0931
 -13 13 15 0.0862
 5 -15 -19 0.1226
 0 -4 27 0.0834
 -9 16 16 0.0957

_exptl_crystal_size_max            0.301
_exptl_crystal_size_mid            0.246
_exptl_crystal_size_min            0.205
loop_
  _exptl_oxdiff_crystal_face_indexfrac_h
  _exptl_oxdiff_crystal_face_indexfrac_k
  _exptl_oxdiff_crystal_face_indexfrac_l
  _exptl_oxdiff_crystal_face_x
  _exptl_oxdiff_crystal_face_y
  _exptl_oxdiff_crystal_face_z
 14.0000 12.9999 -2.0013 -0.8241 -0.5425 0.0165
 -14.0000 -12.9999 2.0013 0.8241 0.5425 -0.0165
 -5.0000 20.0000 -12.0002 -0.1654 -0.1272 0.9725
 9.0000 -17.0000 10.9998 -0.0378 -0.0364 -0.9826
 -16.0000 10.0000 11.9999 -0.0575 0.8043 0.5842
 16.0000 -10.0000 -11.9999 0.0575 -0.8043 -0.5842
 -5.0000 -12.0000 24.9998 -0.0554 0.7515 -0.6469
 6.0000 11.0000 -25.9998 0.0765 -0.8068 0.6031
 -1.0000 -10.0000 25.9994 -0.2752 0.6343 -0.7220
 -13.0000 13.0000 14.9995 -0.3222 0.7650 0.5360
 5.0000 -14.9999 -18.9988 0.7475 -0.5785 -0.2900
 -0.0000 -4.0000 26.9991 -0.5180 0.6142 -0.5835
 -9.0000 16.0000 15.9991 -0.5729 0.6464 0.4918

_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0375
_diffrn_reflns_av_unetI/netI       0.0401
_diffrn_reflns_Laue_measured_fraction_full  1.000
_diffrn_reflns_Laue_measured_fraction_max  0.891
_diffrn_reflns_limit_h_max         17
_diffrn_reflns_limit_h_min         -18
_diffrn_reflns_limit_k_max         23
_diffrn_reflns_limit_k_min         -21
_diffrn_reflns_limit_l_max         28
_diffrn_reflns_limit_l_min         -27
_diffrn_reflns_number              79719
_diffrn_reflns_point_group_measured_fraction_full  1.000
_diffrn_reflns_point_group_measured_fraction_max  0.891
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           30.263
_diffrn_reflns_theta_min           1.989
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        100.01(10)
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   8.1506
_diffrn_detector_type              EosS2
_diffrn_measured_fraction_theta_full  1.000
_diffrn_measured_fraction_theta_max  0.891
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -51.00  37.00   1.00    6.03    --   18.18 -38.00 -60.00   88
  2  ω    -20.00  57.00   1.00    6.03    --   18.18 -99.00 -90.00   77
  3  ω      1.00  85.00   1.00    6.03    --   18.18  57.00  90.00   84
  4  ω     34.00  91.00   1.00    6.03    --   18.18-178.00-120.00   57
  5  ω     -9.00  86.00   1.00    6.03    --   18.18  77.00-150.00   95
  6  ω     -9.00  86.00   1.00    6.03    --   18.18  77.00   0.00   95
  7  ω     -1.00  87.00   1.00    6.03    --   18.18  38.00 -30.00   88
  8  ω    -36.00  13.00   1.00    6.03    --  -18.49 -85.00  77.00   49
  9  ω    -20.00  57.00   1.00    6.03    --   18.18 -99.00  60.00   77
 10  ω    -20.00  40.00   1.00    6.03    --   18.18 -99.00-150.00   60
 11  ω     34.00  91.00   1.00    6.03    --   18.18-178.00 150.00   57
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        -0.0335773000
_diffrn_orient_matrix_UB_12        -0.0309527000
_diffrn_orient_matrix_UB_13        -0.0237809000
_diffrn_orient_matrix_UB_21        -0.0342504000
_diffrn_orient_matrix_UB_22        -0.0013894000
_diffrn_orient_matrix_UB_23        0.0225576000
_diffrn_orient_matrix_UB_31        -0.0299819000
_diffrn_orient_matrix_UB_32        0.0309437000
_diffrn_orient_matrix_UB_33        -0.0170452000
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             MoK\a
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     'micro-focus sealed X-ray tube'
_diffrn_source_type                'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  19758
_reflns_number_total               21628
_reflns_odcompleteness_completeness  99.96
_reflns_odcompleteness_iscentric   1
_reflns_odcompleteness_theta       27.42
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection         'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction          'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics      'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement    'ShelXL (Sheldrick, 2015)'
_computing_structure_solution      'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max           1.986
_refine_diff_density_min           -0.974
_refine_diff_density_rms           0.088
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.020
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       1085
_refine_ls_number_reflns           21628
_refine_ls_number_restraints       36
_refine_ls_R_factor_all            0.0345
_refine_ls_R_factor_gt             0.0293
_refine_ls_restrained_S_all        1.021
_refine_ls_shift/su_max            0.007
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0195P)²+4.5843P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0606
_refine_ls_wR_factor_ref           0.0628
_refine_special_details           
 'A disordered CF3 group was modeled with appropriate similarity restraints'
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 F10, F10A, F11, F11A, F12, F12A, C72
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(F10A)=Sof(F11A)=Sof(F12A)=1-FVAR(1)
 Sof(F10)=Sof(F11)=Sof(F12)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C49(H49), C50(H50), C53(H53), C54(H54)
4.b Secondary CH2 refined with riding coordinates:
 C51(H51A,H51B), C52(H52A,H52B), C55(H55A,H55B), C56(H56A,H56B)
4.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C10(H10), C12(H12), C14(H14), C18(H18), C20(H20),
 C22(H22), C26(H26), C28(H28), C30(H30), C34(H34), C36(H36), C38(H38), C42(H42),
  C44(H44), C46(H46), C58(H58), C60(H60), C62(H62), C66(H66), C68(H68),
 C70(H70), C74(H74), C76(H76), C78(H78), C82(H82), C84(H84), C86(H86)
4.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C),
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C31(H31A,H31B,H31C), C32(H32A,H32B,
 H32C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C47(H47A,H47B,H47C), C48(H48A,
 H48B,H48C)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 Ir1 Ir 0.28173(2) 0.35423(2) 0.28959(2) 0.01057(2) Uani 1 1 d . . . . .
 P1 P 0.25134(4) 0.22485(3) 0.22174(3) 0.01083(10) Uani 1 1 d . . . . .
 P2 P 0.10123(4) 0.38161(3) 0.26611(3) 0.01011(10) Uani 1 1 d . . . . .
 C1 C 0.34123(16) 0.21879(13) 0.16446(11) 0.0127(4) Uani 1 1 d . . . . .
 C2 C 0.32926(17) 0.27024(13) 0.11049(11) 0.0152(4) Uani 1 1 d . . . . .
 H2 H 0.267855 0.298878 0.098386 0.018 Uiso 1 1 calc R . . . .
 C3 C 0.40787(18) 0.27880(14) 0.07511(11) 0.0177(4) Uani 1 1 d . . . . .
 C4 C 0.49954(17) 0.23577(15) 0.09452(12) 0.0197(5) Uani 1 1 d . . . . .
 H4 H 0.552818 0.241588 0.071399 0.024 Uiso 1 1 calc R . . . .
 C5 C 0.51379(17) 0.18442(14) 0.14736(12) 0.0183(5) Uani 1 1 d . . . . .
 C6 C 0.43336(17) 0.17622(13) 0.18176(11) 0.0154(4) Uani 1 1 d . . . . .
 H6 H 0.441549 0.141622 0.216900 0.019 Uiso 1 1 calc R . . . .
 C7 C 0.3975(2) 0.33535(16) 0.01836(13) 0.0254(5) Uani 1 1 d . . . . .
 H7A H 0.324401 0.348333 0.002578 0.038 Uiso 1 1 calc GR . . . .
 H7B H 0.420143 0.308324 -0.019887 0.038 Uiso 1 1 calc GR . . . .
 H7C H 0.441260 0.385299 0.036343 0.038 Uiso 1 1 calc GR . . . .
 C8 C 0.61446(18) 0.13938(17) 0.16842(13) 0.0255(5) Uani 1 1 d . . . . .
 H8A H 0.637188 0.142420 0.218291 0.038 Uiso 1 1 calc GR . . . .
 H8B H 0.669368 0.164492 0.151257 0.038 Uiso 1 1 calc GR . . . .
 H8C H 0.600828 0.082605 0.149116 0.038 Uiso 1 1 calc GR . . . .
 C9 C 0.28453(16) 0.13963(13) 0.27559(11) 0.0142(4) Uani 1 1 d . . . . .
 C10 C 0.26891(18) 0.05921(14) 0.24214(12) 0.0182(4) Uani 1 1 d . . . . .
 H10 H 0.250934 0.050784 0.193740 0.022 Uiso 1 1 calc R . . . .
 C11 C 0.27985(19) -0.00841(15) 0.28016(13) 0.0225(5) Uani 1 1 d . . . . .
 C12 C 0.30660(19) 0.00626(16) 0.35275(13) 0.0251(5) Uani 1 1 d . . . . .
 H12 H 0.313374 -0.038549 0.378696 0.030 Uiso 1 1 calc R . . . .
 C13 C 0.32335(18) 0.08517(15) 0.38735(12) 0.0203(5) Uani 1 1 d . . . . .
 C14 C 0.31207(16) 0.15228(14) 0.34785(11) 0.0161(4) Uani 1 1 d . . . . .
 H14 H 0.323133 0.205804 0.370224 0.019 Uiso 1 1 calc R . . . .
 C15 C 0.2588(2) -0.09522(15) 0.24359(15) 0.0332(6) Uani 1 1 d . . . . .
 H15A H 0.323243 -0.123854 0.254075 0.050 Uiso 1 1 calc GR . . . .
 H15B H 0.235080 -0.093179 0.194210 0.050 Uiso 1 1 calc GR . . . .
 H15C H 0.204765 -0.123800 0.259256 0.050 Uiso 1 1 calc GR . . . .
 C16 C 0.3512(2) 0.09872(18) 0.46602(13) 0.0296(6) Uani 1 1 d . . . . .
 H16A H 0.359622 0.156875 0.480984 0.044 Uiso 1 1 calc GR . . . .
 H16B H 0.416614 0.073754 0.484657 0.044 Uiso 1 1 calc GR . . . .
 H16C H 0.295059 0.074140 0.482357 0.044 Uiso 1 1 calc GR . . . .
 C17 C 0.11933(16) 0.18200(12) 0.17040(11) 0.0120(4) Uani 1 1 d . . . . .
 C18 C 0.05144(17) 0.15291(13) 0.20841(11) 0.0136(4) Uani 1 1 d . . . . .
 H18 H 0.073068 0.159805 0.256815 0.016 Uiso 1 1 calc R . . . .
 C19 C -0.04789(17) 0.11384(13) 0.17520(12) 0.0155(4) Uani 1 1 d . . . . .
 C20 C -0.07871(17) 0.10512(14) 0.10269(12) 0.0174(4) Uani 1 1 d . . . . .
 H20 H -0.145234 0.079628 0.079825 0.021 Uiso 1 1 calc R . . . .
 C21 C -0.01291(17) 0.13342(14) 0.06353(11) 0.0167(4) Uani 1 1 d . . . . .
 C22 C 0.08698(17) 0.17198(13) 0.09797(11) 0.0147(4) Uani 1 1 d . . . . .
 H22 H 0.131939 0.190982 0.072372 0.018 Uiso 1 1 calc R . . . .
 C23 C -0.11736(19) 0.08085(15) 0.21801(13) 0.0227(5) Uani 1 1 d . . . . .
 H23A H -0.081751 0.038969 0.244046 0.034 Uiso 1 1 calc GR . . . .
 H23B H -0.183764 0.057603 0.187691 0.034 Uiso 1 1 calc GR . . . .
 H23C H -0.130790 0.124984 0.249531 0.034 Uiso 1 1 calc GR . . . .
 C24 C -0.04801(19) 0.12135(17) -0.01515(12) 0.0256(5) Uani 1 1 d . . . . .
 H24A H -0.013134 0.075968 -0.032126 0.038 Uiso 1 1 calc GR . . . .
 H24B H -0.029320 0.170653 -0.033259 0.038 Uiso 1 1 calc GR . . . .
 H24C H -0.123850 0.109758 -0.030025 0.038 Uiso 1 1 calc GR . . . .
 C25 C 0.06744(16) 0.48793(12) 0.28788(11) 0.0128(4) Uani 1 1 d . . . . .
 C26 C 0.08181(17) 0.51754(13) 0.35790(11) 0.0154(4) Uani 1 1 d . . . . .
 H26 H 0.103675 0.482289 0.392010 0.018 Uiso 1 1 calc R . . . .
 C27 C 0.06383(17) 0.59927(14) 0.37748(12) 0.0167(4) Uani 1 1 d . . . . .
 C28 C 0.02718(17) 0.64973(13) 0.32540(12) 0.0179(4) Uani 1 1 d . . . . .
 H28 H 0.015160 0.704256 0.337935 0.021 Uiso 1 1 calc R . . . .
 C29 C 0.00792(17) 0.62140(13) 0.25525(12) 0.0161(4) Uani 1 1 d . . . . .
 C30 C 0.02939(16) 0.54024(13) 0.23693(11) 0.0135(4) Uani 1 1 d . . . . .
 H30 H 0.018219 0.520730 0.190151 0.016 Uiso 1 1 calc R . . . .
 C31 C 0.0849(2) 0.63188(15) 0.45319(12) 0.0245(5) Uani 1 1 d . . . . .
 H31A H 0.052943 0.593825 0.477044 0.037 Uiso 1 1 calc GR . . . .
 H31B H 0.054799 0.684447 0.457152 0.037 Uiso 1 1 calc GR . . . .
 H31C H 0.160443 0.638176 0.473636 0.037 Uiso 1 1 calc GR . . . .
 C32 C -0.0358(2) 0.67748(15) 0.20022(13) 0.0233(5) Uani 1 1 d . . . . .
 H32A H -0.026085 0.654460 0.156272 0.035 Uiso 1 1 calc GR . . . .
 H32B H 0.001428 0.730934 0.213071 0.035 Uiso 1 1 calc GR . . . .
 H32C H -0.110378 0.682679 0.196352 0.035 Uiso 1 1 calc GR . . . .
 C33 C 0.03841(16) 0.36330(12) 0.17317(10) 0.0113(4) Uani 1 1 d . . . . .
 C34 C 0.09785(17) 0.39299(13) 0.12981(11) 0.0132(4) Uani 1 1 d . . . . .
 H34 H 0.167122 0.415359 0.149264 0.016 Uiso 1 1 calc R . . . .
 C35 C 0.05497(18) 0.38954(13) 0.05815(11) 0.0160(4) Uani 1 1 d . . . . .
 C36 C -0.04844(18) 0.35427(14) 0.03057(11) 0.0186(5) Uani 1 1 d . . . . .
 H36 H -0.078117 0.351434 -0.017205 0.022 Uiso 1 1 calc R . . . .
 C37 C -0.10840(18) 0.32332(14) 0.07193(12) 0.0180(4) Uani 1 1 d . . . . .
 C38 C -0.06412(16) 0.32814(13) 0.14380(11) 0.0142(4) Uani 1 1 d . . . . .
 H38 H -0.103599 0.307644 0.172169 0.017 Uiso 1 1 calc R . . . .
 C39 C 0.1182(2) 0.42196(16) 0.01161(12) 0.0237(5) Uani 1 1 d . . . . .
 H39A H 0.136464 0.376625 -0.016692 0.036 Uiso 1 1 calc GR . . . .
 H39B H 0.182250 0.451656 0.039638 0.036 Uiso 1 1 calc GR . . . .
 H39C H 0.076346 0.458270 -0.017802 0.036 Uiso 1 1 calc GR . . . .
 C40 C -0.22042(19) 0.28583(17) 0.04086(13) 0.0277(6) Uani 1 1 d . . . . .
 H40A H -0.233845 0.241399 0.066390 0.042 Uiso 1 1 calc GR . . . .
 H40B H -0.228207 0.265060 -0.006946 0.042 Uiso 1 1 calc GR . . . .
 H40C H -0.270420 0.327178 0.043365 0.042 Uiso 1 1 calc GR . . . .
 C41 C 0.02486(17) 0.32550(13) 0.31410(11) 0.0125(4) Uani 1 1 d . . . . .
 C42 C -0.08401(17) 0.33470(13) 0.30593(11) 0.0152(4) Uani 1 1 d . . . . .
 H42 H -0.119416 0.368291 0.273616 0.018 Uiso 1 1 calc R . . . .
 C43 C -0.14041(18) 0.29448(13) 0.34530(12) 0.0171(4) Uani 1 1 d . . . . .
 C44 C -0.08414(19) 0.24605(13) 0.39452(12) 0.0191(5) Uani 1 1 d . . . . .
 H44 H -0.120878 0.218558 0.421011 0.023 Uiso 1 1 calc R . . . .
 C45 C 0.02455(19) 0.23754(14) 0.40527(12) 0.0185(5) Uani 1 1 d . . . . .
 C46 C 0.07844(17) 0.27763(13) 0.36417(11) 0.0151(4) Uani 1 1 d . . . . .
 H46 H 0.151190 0.272246 0.370367 0.018 Uiso 1 1 calc R . . . .
 C47 C -0.25791(19) 0.30496(16) 0.33665(15) 0.0271(6) Uani 1 1 d . . . . .
 H47A H -0.267200 0.347385 0.371080 0.041 Uiso 1 1 calc GR . . . .
 H47B H -0.292307 0.253920 0.342380 0.041 Uiso 1 1 calc GR . . . .
 H47C H -0.288951 0.320258 0.290986 0.041 Uiso 1 1 calc GR . . . .
 C48 C 0.0845(2) 0.18703(17) 0.46021(14) 0.0302(6) Uani 1 1 d . . . . .
 H48A H 0.123508 0.147494 0.439507 0.045 Uiso 1 1 calc GR . . . .
 H48B H 0.034873 0.158639 0.479785 0.045 Uiso 1 1 calc GR . . . .
 H48C H 0.133253 0.222847 0.496288 0.045 Uiso 1 1 calc GR . . . .
 C49 C 0.32046(17) 0.42030(14) 0.39361(11) 0.0164(4) Uani 1 1 d . . . . .
 H49 H 0.258471 0.427712 0.412688 0.020 Uiso 1 1 calc R . . . .
 C50 C 0.33296(17) 0.47837(13) 0.34898(11) 0.0166(4) Uani 1 1 d . . . . .
 H50 H 0.277533 0.518160 0.341838 0.020 Uiso 1 1 calc R . . . .
 C51 C 0.44139(18) 0.51235(14) 0.34385(12) 0.0194(5) Uani 1 1 d . . . . .
 H51A H 0.494336 0.507639 0.387082 0.023 Uiso 1 1 calc R . . . .
 H51B H 0.438045 0.570382 0.337049 0.023 Uiso 1 1 calc R . . . .
 C52 C 0.47482(18) 0.46552(14) 0.28347(12) 0.0205(5) Uani 1 1 d . . . . .
 H52A H 0.442363 0.488779 0.240778 0.025 Uiso 1 1 calc R . . . .
 H52B H 0.551588 0.473068 0.291530 0.025 Uiso 1 1 calc R . . . .
 C53 C 0.44325(16) 0.37459(14) 0.27439(11) 0.0158(4) Uani 1 1 d . . . . .
 H53 H 0.451806 0.345998 0.230811 0.019 Uiso 1 1 calc R . . . .
 C54 C 0.45122(16) 0.32339(13) 0.32733(11) 0.0147(4) Uani 1 1 d . . . . .
 H54 H 0.463711 0.266119 0.313331 0.018 Uiso 1 1 calc R . . . .
 C55 C 0.49612(18) 0.35001(15) 0.40460(11) 0.0195(5) Uani 1 1 d . . . . .
 H55A H 0.551456 0.393755 0.410657 0.023 Uiso 1 1 calc R . . . .
 H55B H 0.528653 0.303718 0.426925 0.023 Uiso 1 1 calc R . . . .
 C56 C 0.41062(18) 0.38086(15) 0.44077(11) 0.0205(5) Uani 1 1 d . . . . .
 H56A H 0.381149 0.334598 0.458601 0.025 Uiso 1 1 calc R . . . .
 H56B H 0.444490 0.420734 0.480198 0.025 Uiso 1 1 calc R . . . .
 F1 F 0.22413(18) 0.47630(12) 0.87800(10) 0.0587(6) Uani 1 1 d . . . . .
 F2 F 0.26972(17) 0.57595(10) 0.82824(9) 0.0505(5) Uani 1 1 d . . . . .
 F3 F 0.38694(14) 0.50322(12) 0.88410(10) 0.0547(6) Uani 1 1 d . . . . .
 F4 F 0.13222(11) 0.49708(9) 0.57782(7) 0.0269(3) Uani 1 1 d . . . . .
 F5 F 0.29040(11) 0.48281(10) 0.56630(7) 0.0288(3) Uani 1 1 d . . . . .
 F6 F 0.17182(13) 0.38228(9) 0.53074(7) 0.0301(3) Uani 1 1 d . . . . .
 F7 F 0.38540(18) -0.11021(11) 0.65510(9) 0.0536(6) Uani 1 1 d . . . . .
 F8 F 0.41797(12) -0.05271(9) 0.57085(9) 0.0326(4) Uani 1 1 d . . . . .
 F9 F 0.27394(13) -0.12830(10) 0.55491(9) 0.0396(4) Uani 1 1 d . . . . .
 F10 F -0.0268(3) 0.0343(5) 0.6526(3) 0.069(3) Uani 0.501(8) 1 d . U P A 1
 F10A F -0.0431(3) 0.0010(3) 0.5978(5) 0.086(4) Uani 0.499(8) 1 d . U P A 2
 F11 F -0.0390(3) 0.0256(3) 0.5451(3) 0.0415(14) Uani 0.501(8) 1 d . U P A 1
 F11A F -0.0354(7) 0.1247(6) 0.5782(5) 0.076(3) Uani 0.499(8) 1 d . U P A 2
 F12 F -0.0291(7) 0.1431(3) 0.5990(5) 0.047(2) Uani 0.501(8) 1 d . U P A 1
 F12A F -0.0164(3) 0.0986(4) 0.6792(2) 0.0487(15) Uani 0.499(8) 1 d . U P A 2
 F13 F 0.59782(14) 0.07721(11) 1.00675(8) 0.0416(4) Uani 1 1 d . . . . .
 F14 F 0.66916(12) 0.11518(11) 0.92823(10) 0.0434(5) Uani 1 1 d . . . . .
 F15 F 0.58599(13) -0.00300(9) 0.91414(9) 0.0367(4) Uani 1 1 d . . . . .
 F16 F 0.21315(13) 0.09478(10) 0.97690(8) 0.0338(4) Uani 1 1 d . . . . .
 F17 F 0.11766(12) 0.10553(10) 0.87368(8) 0.0332(4) Uani 1 1 d . . . . .
 F18 F 0.17744(12) 0.21421(9) 0.94385(8) 0.0268(3) Uani 1 1 d . . . . .
 F19 F 0.69711(13) 0.38148(12) 0.88633(8) 0.0439(5) Uani 1 1 d . . . . .
 F20 F 0.82708(15) 0.33441(18) 0.85276(11) 0.0850(9) Uani 1 1 d . . . . .
 F21 F 0.7640(2) 0.44224(14) 0.81605(11) 0.0824(9) Uani 1 1 d . . . . .
 F22 F 0.74971(12) 0.21339(11) 0.59438(8) 0.0367(4) Uani 1 1 d . . . . .
 F23 F 0.66347(14) 0.31640(10) 0.55831(8) 0.0378(4) Uani 1 1 d . . . . .
 F24 F 0.58495(13) 0.19598(12) 0.53705(8) 0.0452(5) Uani 1 1 d . . . . .
 C57 C 0.31565(16) 0.30592(13) 0.72518(11) 0.0127(4) Uani 1 1 d . . . . .
 C58 C 0.31728(17) 0.36189(13) 0.78302(11) 0.0145(4) Uani 1 1 d . . . . .
 H58 H 0.342641 0.345778 0.827351 0.017 Uiso 1 1 calc R . . . .
 C59 C 0.28204(17) 0.44133(13) 0.77646(11) 0.0147(4) Uani 1 1 d . . . . .
 C60 C 0.24286(17) 0.46725(13) 0.71139(12) 0.0160(4) Uani 1 1 d . . . . .
 H60 H 0.218301 0.519795 0.706919 0.019 Uiso 1 1 calc R . . . .
 C61 C 0.24099(16) 0.41302(13) 0.65278(11) 0.0136(4) Uani 1 1 d . . . . .
 C62 C 0.27668(16) 0.33443(13) 0.65970(11) 0.0142(4) Uani 1 1 d . . . . .
 H62 H 0.274802 0.299377 0.619731 0.017 Uiso 1 1 calc R . . . .
 C63 C 0.2905(2) 0.49878(15) 0.84113(13) 0.0225(5) Uani 1 1 d . . . . .
 C64 C 0.20816(17) 0.44308(14) 0.58256(12) 0.0176(4) Uani 1 1 d . . . . .
 C65 C 0.30227(17) 0.14367(13) 0.67621(11) 0.0136(4) Uani 1 1 d . . . . .
 C66 C 0.34709(17) 0.07245(13) 0.65520(11) 0.0148(4) Uani 1 1 d . . . . .
 H66 H 0.420947 0.071451 0.665381 0.018 Uiso 1 1 calc R . . . .
 C67 C 0.28475(18) 0.00270(13) 0.61942(11) 0.0166(4) Uani 1 1 d . . . . .
 C68 C 0.17422(19) 0.00085(14) 0.60451(12) 0.0217(5) Uani 1 1 d . . . . .
 H68 H 0.132544 -0.046094 0.581582 0.026 Uiso 1 1 calc R . . . .
 C69 C 0.12777(18) 0.07110(14) 0.62484(13) 0.0211(5) Uani 1 1 d . . . . .
 C70 C 0.19047(17) 0.14117(14) 0.65903(12) 0.0169(4) Uani 1 1 d . . . . .
 H70 H 0.157212 0.187906 0.670896 0.020 Uiso 1 1 calc R . . . .
 C71 C 0.3397(2) -0.07166(14) 0.59979(13) 0.0226(5) Uani 1 1 d . . . . .
 C72 C 0.0087(2) 0.07096(17) 0.61321(16) 0.0329(6) Uani 1 1 d . U . . .
 C73 C 0.38371(17) 0.18258(13) 0.80612(11) 0.0131(4) Uani 1 1 d . . . . .
 C74 C 0.47580(17) 0.14767(13) 0.84168(11) 0.0143(4) Uani 1 1 d . . . . .
 H74 H 0.535081 0.147787 0.823503 0.017 Uiso 1 1 calc R . . . .
 C75 C 0.48149(18) 0.11275(13) 0.90342(11) 0.0159(4) Uani 1 1 d . . . . .
 C76 C 0.39446(18) 0.10939(13) 0.93170(11) 0.0173(4) Uani 1 1 d . . . . .
 H76 H 0.398263 0.086232 0.972981 0.021 Uiso 1 1 calc R . . . .
 C77 C 0.30134(18) 0.14180(13) 0.89626(11) 0.0162(4) Uani 1 1 d . . . . .
 C78 C 0.29663(17) 0.17777(13) 0.83507(11) 0.0149(4) Uani 1 1 d . . . . .
 H78 H 0.233317 0.199302 0.812750 0.018 Uiso 1 1 calc R . . . .
 C79 C 0.58273(19) 0.07602(14) 0.93778(12) 0.0198(5) Uani 1 1 d . . . . .
 C80 C 0.20353(19) 0.13873(14) 0.92280(12) 0.0200(5) Uani 1 1 d . . . . .
 C81 C 0.49008(16) 0.24288(12) 0.71958(10) 0.0111(4) Uani 1 1 d . . . . .
 C82 C 0.56284(16) 0.29015(13) 0.77519(11) 0.0128(4) Uani 1 1 d . . . . .
 H82 H 0.543616 0.302364 0.816713 0.015 Uiso 1 1 calc R . . . .
 C83 C 0.66193(17) 0.31926(13) 0.77065(11) 0.0148(4) Uani 1 1 d . . . . .
 C84 C 0.69356(17) 0.30363(13) 0.70923(11) 0.0146(4) Uani 1 1 d . . . . .
 H84 H 0.760429 0.322608 0.706066 0.018 Uiso 1 1 calc R . . . .
 C85 C 0.62198(17) 0.25874(13) 0.65283(11) 0.0133(4) Uani 1 1 d . . . . .
 C86 C 0.52235(16) 0.22864(13) 0.65802(11) 0.0131(4) Uani 1 1 d . . . . .
 H86 H 0.476381 0.198361 0.619485 0.016 Uiso 1 1 calc R . . . .
 C87 C 0.7365(2) 0.36791(17) 0.83167(13) 0.0277(6) Uani 1 1 d . . . . .
 C88 C 0.65427(18) 0.24536(15) 0.58588(12) 0.0207(5) Uani 1 1 d . . . . .
 B1 B 0.37271(18) 0.21821(14) 0.73065(12) 0.0112(4) Uani 1 1 d . . . . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 Ir1 P1 2.3576(5) . ?
 Ir1 P2 2.3405(5) . ?
 Ir1 C49 2.174(2) . ?
 Ir1 C50 2.233(2) . ?
 Ir1 C53 2.211(2) . ?
 Ir1 C54 2.233(2) . ?
 P1 C1 1.827(2) . ?
 P1 C9 1.836(2) . ?
 P1 C17 1.834(2) . ?
 P2 C25 1.843(2) . ?
 P2 C33 1.819(2) . ?
 P2 C41 1.821(2) . ?
 C1 C2 1.410(3) . ?
 C1 C6 1.390(3) . ?
 C2 H2 0.9300 . ?
 C2 C3 1.390(3) . ?
 C3 C4 1.394(3) . ?
 C3 C7 1.512(3) . ?
 C4 H4 0.9300 . ?
 C4 C5 1.390(3) . ?
 C5 C6 1.396(3) . ?
 C5 C8 1.510(3) . ?
 C6 H6 0.9300 . ?
 C7 H7A 0.9600 . ?
 C7 H7B 0.9600 . ?
 C7 H7C 0.9600 . ?
 C8 H8A 0.9600 . ?
 C8 H8B 0.9600 . ?
 C8 H8C 0.9600 . ?
 C9 C10 1.396(3) . ?
 C9 C14 1.388(3) . ?
 C10 H10 0.9300 . ?
 C10 C11 1.390(3) . ?
 C11 C12 1.397(4) . ?
 C11 C15 1.511(3) . ?
 C12 H12 0.9300 . ?
 C12 C13 1.383(4) . ?
 C13 C14 1.400(3) . ?
 C13 C16 1.512(3) . ?
 C14 H14 0.9300 . ?
 C15 H15A 0.9600 . ?
 C15 H15B 0.9600 . ?
 C15 H15C 0.9600 . ?
 C16 H16A 0.9600 . ?
 C16 H16B 0.9600 . ?
 C16 H16C 0.9600 . ?
 C17 C18 1.397(3) . ?
 C17 C22 1.392(3) . ?
 C18 H18 0.9300 . ?
 C18 C19 1.391(3) . ?
 C19 C20 1.393(3) . ?
 C19 C23 1.508(3) . ?
 C20 H20 0.9300 . ?
 C20 C21 1.389(3) . ?
 C21 C22 1.399(3) . ?
 C21 C24 1.512(3) . ?
 C22 H22 0.9300 . ?
 C23 H23A 0.9600 . ?
 C23 H23B 0.9600 . ?
 C23 H23C 0.9600 . ?
 C24 H24A 0.9600 . ?
 C24 H24B 0.9600 . ?
 C24 H24C 0.9600 . ?
 C25 C26 1.397(3) . ?
 C25 C30 1.397(3) . ?
 C26 H26 0.9300 . ?
 C26 C27 1.397(3) . ?
 C27 C28 1.389(3) . ?
 C27 C31 1.506(3) . ?
 C28 H28 0.9300 . ?
 C28 C29 1.388(3) . ?
 C29 C30 1.396(3) . ?
 C29 C32 1.511(3) . ?
 C30 H30 0.9300 . ?
 C31 H31A 0.9600 . ?
 C31 H31B 0.9600 . ?
 C31 H31C 0.9600 . ?
 C32 H32A 0.9600 . ?
 C32 H32B 0.9600 . ?
 C32 H32C 0.9600 . ?
 C33 C34 1.403(3) . ?
 C33 C38 1.389(3) . ?
 C34 H34 0.9300 . ?
 C34 C35 1.393(3) . ?
 C35 C36 1.395(3) . ?
 C35 C39 1.504(3) . ?
 C36 H36 0.9300 . ?
 C36 C37 1.385(3) . ?
 C37 C38 1.398(3) . ?
 C37 C40 1.510(3) . ?
 C38 H38 0.9300 . ?
 C39 H39A 0.9600 . ?
 C39 H39B 0.9600 . ?
 C39 H39C 0.9600 . ?
 C40 H40A 0.9600 . ?
 C40 H40B 0.9600 . ?
 C40 H40C 0.9600 . ?
 C41 C42 1.397(3) . ?
 C41 C46 1.390(3) . ?
 C42 H42 0.9300 . ?
 C42 C43 1.392(3) . ?
 C43 C44 1.398(3) . ?
 C43 C47 1.510(3) . ?
 C44 H44 0.9300 . ?
 C44 C45 1.388(3) . ?
 C45 C46 1.396(3) . ?
 C45 C48 1.510(3) . ?
 C46 H46 0.9300 . ?
 C47 H47A 0.9600 . ?
 C47 H47B 0.9600 . ?
 C47 H47C 0.9600 . ?
 C48 H48A 0.9600 . ?
 C48 H48B 0.9600 . ?
 C48 H48C 0.9600 . ?
 C49 H49 0.9800 . ?
 C49 C50 1.393(3) . ?
 C49 C56 1.513(3) . ?
 C50 H50 0.9800 . ?
 C50 C51 1.525(3) . ?
 C51 H51A 0.9700 . ?
 C51 H51B 0.9700 . ?
 C51 C52 1.528(3) . ?
 C52 H52A 0.9700 . ?
 C52 H52B 0.9700 . ?
 C52 C53 1.505(3) . ?
 C53 H53 0.9800 . ?
 C53 C54 1.395(3) . ?
 C54 H54 0.9800 . ?
 C54 C55 1.518(3) . ?
 C55 H55A 0.9700 . ?
 C55 H55B 0.9700 . ?
 C55 C56 1.544(3) . ?
 C56 H56A 0.9700 . ?
 C56 H56B 0.9700 . ?
 F1 C63 1.329(3) . ?
 F2 C63 1.332(3) . ?
 F3 C63 1.323(3) . ?
 F4 C64 1.338(3) . ?
 F5 C64 1.352(3) . ?
 F6 C64 1.340(3) . ?
 F7 C71 1.341(3) . ?
 F8 C71 1.329(3) . ?
 F9 C71 1.334(3) . ?
 F10 C72 1.201(5) . ?
 F10A C72 1.272(5) . ?
 F11 C72 1.458(5) . ?
 F11A C72 1.240(8) . ?
 F12 C72 1.320(7) . ?
 F12A C72 1.469(5) . ?
 F13 C79 1.339(3) . ?
 F14 C79 1.335(3) . ?
 F15 C79 1.335(3) . ?
 F16 C80 1.335(3) . ?
 F17 C80 1.341(3) . ?
 F18 C80 1.345(3) . ?
 F19 C87 1.321(3) . ?
 F20 C87 1.305(3) . ?
 F21 C87 1.338(3) . ?
 F22 C88 1.340(3) . ?
 F23 C88 1.343(3) . ?
 F24 C88 1.327(3) . ?
 C57 C58 1.396(3) . ?
 C57 C62 1.408(3) . ?
 C57 B1 1.636(3) . ?
 C58 H58 0.9300 . ?
 C58 C59 1.397(3) . ?
 C59 C60 1.383(3) . ?
 C59 C63 1.498(3) . ?
 C60 H60 0.9300 . ?
 C60 C61 1.391(3) . ?
 C61 C62 1.387(3) . ?
 C61 C64 1.495(3) . ?
 C62 H62 0.9300 . ?
 C65 C66 1.394(3) . ?
 C65 C70 1.403(3) . ?
 C65 B1 1.630(3) . ?
 C66 H66 0.9300 . ?
 C66 C67 1.393(3) . ?
 C67 C68 1.389(3) . ?
 C67 C71 1.499(3) . ?
 C68 H68 0.9300 . ?
 C68 C69 1.388(3) . ?
 C69 C70 1.391(3) . ?
 C69 C72 1.505(3) . ?
 C70 H70 0.9300 . ?
 C73 C74 1.400(3) . ?
 C73 C78 1.396(3) . ?
 C73 B1 1.641(3) . ?
 C74 H74 0.9300 . ?
 C74 C75 1.393(3) . ?
 C75 C76 1.386(3) . ?
 C75 C79 1.497(3) . ?
 C76 H76 0.9300 . ?
 C76 C77 1.390(3) . ?
 C77 C78 1.394(3) . ?
 C77 C80 1.495(3) . ?
 C78 H78 0.9300 . ?
 C81 C82 1.404(3) . ?
 C81 C86 1.397(3) . ?
 C81 B1 1.635(3) . ?
 C82 H82 0.9300 . ?
 C82 C83 1.382(3) . ?
 C83 C84 1.392(3) . ?
 C83 C87 1.487(3) . ?
 C84 H84 0.9300 . ?
 C84 C85 1.389(3) . ?
 C85 C86 1.398(3) . ?
 C85 C88 1.497(3) . ?
 C86 H86 0.9300 . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 P2 Ir1 P1 94.625(18) . . ?
 C49 Ir1 P1 146.75(6) . . ?
 C49 Ir1 P2 93.83(6) . . ?
 C49 Ir1 C50 36.83(8) . . ?
 C49 Ir1 C53 94.80(8) . . ?
 C49 Ir1 C54 80.21(8) . . ?
 C50 Ir1 P1 171.51(6) . . ?
 C50 Ir1 P2 92.46(6) . . ?
 C53 Ir1 P1 93.07(6) . . ?
 C53 Ir1 P2 151.20(6) . . ?
 C53 Ir1 C50 78.49(8) . . ?
 C53 Ir1 C54 36.59(8) . . ?
 C54 Ir1 P1 87.24(6) . . ?
 C54 Ir1 P2 171.45(6) . . ?
 C54 Ir1 C50 86.43(8) . . ?
 C1 P1 Ir1 109.33(7) . . ?
 C1 P1 C9 104.87(10) . . ?
 C1 P1 C17 107.64(9) . . ?
 C9 P1 Ir1 111.85(7) . . ?
 C17 P1 Ir1 123.80(7) . . ?
 C17 P1 C9 97.45(10) . . ?
 C25 P2 Ir1 117.98(7) . . ?
 C33 P2 Ir1 110.78(7) . . ?
 C33 P2 C25 102.24(9) . . ?
 C33 P2 C41 110.07(10) . . ?
 C41 P2 Ir1 114.51(7) . . ?
 C41 P2 C25 100.18(9) . . ?
 C2 C1 P1 119.89(16) . . ?
 C6 C1 P1 120.13(16) . . ?
 C6 C1 C2 118.79(19) . . ?
 C1 C2 H2 119.5 . . ?
 C3 C2 C1 121.0(2) . . ?
 C3 C2 H2 119.5 . . ?
 C2 C3 C4 118.5(2) . . ?
 C2 C3 C7 121.6(2) . . ?
 C4 C3 C7 119.9(2) . . ?
 C3 C4 H4 119.0 . . ?
 C5 C4 C3 122.0(2) . . ?
 C5 C4 H4 119.0 . . ?
 C4 C5 C6 118.5(2) . . ?
 C4 C5 C8 121.2(2) . . ?
 C6 C5 C8 120.3(2) . . ?
 C1 C6 C5 121.2(2) . . ?
 C1 C6 H6 119.4 . . ?
 C5 C6 H6 119.4 . . ?
 C3 C7 H7A 109.5 . . ?
 C3 C7 H7B 109.5 . . ?
 C3 C7 H7C 109.5 . . ?
 H7A C7 H7B 109.5 . . ?
 H7A C7 H7C 109.5 . . ?
 H7B C7 H7C 109.5 . . ?
 C5 C8 H8A 109.5 . . ?
 C5 C8 H8B 109.5 . . ?
 C5 C8 H8C 109.5 . . ?
 H8A C8 H8B 109.5 . . ?
 H8A C8 H8C 109.5 . . ?
 H8B C8 H8C 109.5 . . ?
 C10 C9 P1 117.96(17) . . ?
 C14 C9 P1 122.02(17) . . ?
 C14 C9 C10 119.6(2) . . ?
 C9 C10 H10 119.5 . . ?
 C11 C10 C9 120.9(2) . . ?
 C11 C10 H10 119.5 . . ?
 C10 C11 C12 118.2(2) . . ?
 C10 C11 C15 120.6(2) . . ?
 C12 C11 C15 121.2(2) . . ?
 C11 C12 H12 118.9 . . ?
 C13 C12 C11 122.2(2) . . ?
 C13 C12 H12 118.9 . . ?
 C12 C13 C14 118.5(2) . . ?
 C12 C13 C16 120.8(2) . . ?
 C14 C13 C16 120.7(2) . . ?
 C9 C14 C13 120.6(2) . . ?
 C9 C14 H14 119.7 . . ?
 C13 C14 H14 119.7 . . ?
 C11 C15 H15A 109.5 . . ?
 C11 C15 H15B 109.5 . . ?
 C11 C15 H15C 109.5 . . ?
 H15A C15 H15B 109.5 . . ?
 H15A C15 H15C 109.5 . . ?
 H15B C15 H15C 109.5 . . ?
 C13 C16 H16A 109.5 . . ?
 C13 C16 H16B 109.5 . . ?
 C13 C16 H16C 109.5 . . ?
 H16A C16 H16B 109.5 . . ?
 H16A C16 H16C 109.5 . . ?
 H16B C16 H16C 109.5 . . ?
 C18 C17 P1 115.81(15) . . ?
 C22 C17 P1 124.55(16) . . ?
 C22 C17 C18 119.48(19) . . ?
 C17 C18 H18 119.4 . . ?
 C19 C18 C17 121.2(2) . . ?
 C19 C18 H18 119.4 . . ?
 C18 C19 C20 118.2(2) . . ?
 C18 C19 C23 119.6(2) . . ?
 C20 C19 C23 122.2(2) . . ?
 C19 C20 H20 119.1 . . ?
 C21 C20 C19 121.9(2) . . ?
 C21 C20 H20 119.1 . . ?
 C20 C21 C22 119.0(2) . . ?
 C20 C21 C24 120.5(2) . . ?
 C22 C21 C24 120.5(2) . . ?
 C17 C22 C21 120.2(2) . . ?
 C17 C22 H22 119.9 . . ?
 C21 C22 H22 119.9 . . ?
 C19 C23 H23A 109.5 . . ?
 C19 C23 H23B 109.5 . . ?
 C19 C23 H23C 109.5 . . ?
 H23A C23 H23B 109.5 . . ?
 H23A C23 H23C 109.5 . . ?
 H23B C23 H23C 109.5 . . ?
 C21 C24 H24A 109.5 . . ?
 C21 C24 H24B 109.5 . . ?
 C21 C24 H24C 109.5 . . ?
 H24A C24 H24B 109.5 . . ?
 H24A C24 H24C 109.5 . . ?
 H24B C24 H24C 109.5 . . ?
 C26 C25 P2 118.74(16) . . ?
 C30 C25 P2 122.32(16) . . ?
 C30 C25 C26 118.93(19) . . ?
 C25 C26 H26 119.5 . . ?
 C27 C26 C25 121.0(2) . . ?
 C27 C26 H26 119.5 . . ?
 C26 C27 C31 120.7(2) . . ?
 C28 C27 C26 118.3(2) . . ?
 C28 C27 C31 121.0(2) . . ?
 C27 C28 H28 118.9 . . ?
 C29 C28 C27 122.1(2) . . ?
 C29 C28 H28 118.9 . . ?
 C28 C29 C30 118.6(2) . . ?
 C28 C29 C32 120.4(2) . . ?
 C30 C29 C32 121.0(2) . . ?
 C25 C30 H30 119.5 . . ?
 C29 C30 C25 120.9(2) . . ?
 C29 C30 H30 119.5 . . ?
 C27 C31 H31A 109.5 . . ?
 C27 C31 H31B 109.5 . . ?
 C27 C31 H31C 109.5 . . ?
 H31A C31 H31B 109.5 . . ?
 H31A C31 H31C 109.5 . . ?
 H31B C31 H31C 109.5 . . ?
 C29 C32 H32A 109.5 . . ?
 C29 C32 H32B 109.5 . . ?
 C29 C32 H32C 109.5 . . ?
 H32A C32 H32B 109.5 . . ?
 H32A C32 H32C 109.5 . . ?
 H32B C32 H32C 109.5 . . ?
 C34 C33 P2 115.52(15) . . ?
 C38 C33 P2 125.02(16) . . ?
 C38 C33 C34 119.30(19) . . ?
 C33 C34 H34 119.4 . . ?
 C35 C34 C33 121.2(2) . . ?
 C35 C34 H34 119.4 . . ?
 C34 C35 C36 117.9(2) . . ?
 C34 C35 C39 121.3(2) . . ?
 C36 C35 C39 120.8(2) . . ?
 C35 C36 H36 118.9 . . ?
 C37 C36 C35 122.2(2) . . ?
 C37 C36 H36 118.9 . . ?
 C36 C37 C38 118.9(2) . . ?
 C36 C37 C40 121.2(2) . . ?
 C38 C37 C40 119.9(2) . . ?
 C33 C38 C37 120.5(2) . . ?
 C33 C38 H38 119.8 . . ?
 C37 C38 H38 119.8 . . ?
 C35 C39 H39A 109.5 . . ?
 C35 C39 H39B 109.5 . . ?
 C35 C39 H39C 109.5 . . ?
 H39A C39 H39B 109.5 . . ?
 H39A C39 H39C 109.5 . . ?
 H39B C39 H39C 109.5 . . ?
 C37 C40 H40A 109.5 . . ?
 C37 C40 H40B 109.5 . . ?
 C37 C40 H40C 109.5 . . ?
 H40A C40 H40B 109.5 . . ?
 H40A C40 H40C 109.5 . . ?
 H40B C40 H40C 109.5 . . ?
 C42 C41 P2 121.70(16) . . ?
 C46 C41 P2 118.77(16) . . ?
 C46 C41 C42 119.3(2) . . ?
 C41 C42 H42 119.4 . . ?
 C43 C42 C41 121.1(2) . . ?
 C43 C42 H42 119.4 . . ?
 C42 C43 C44 117.9(2) . . ?
 C42 C43 C47 121.0(2) . . ?
 C44 C43 C47 121.1(2) . . ?
 C43 C44 H44 118.8 . . ?
 C45 C44 C43 122.4(2) . . ?
 C45 C44 H44 118.8 . . ?
 C44 C45 C46 118.3(2) . . ?
 C44 C45 C48 121.5(2) . . ?
 C46 C45 C48 120.1(2) . . ?
 C41 C46 C45 120.9(2) . . ?
 C41 C46 H46 119.5 . . ?
 C45 C46 H46 119.5 . . ?
 C43 C47 H47A 109.5 . . ?
 C43 C47 H47B 109.5 . . ?
 C43 C47 H47C 109.5 . . ?
 H47A C47 H47B 109.5 . . ?
 H47A C47 H47C 109.5 . . ?
 H47B C47 H47C 109.5 . . ?
 C45 C48 H48A 109.5 . . ?
 C45 C48 H48B 109.5 . . ?
 C45 C48 H48C 109.5 . . ?
 H48A C48 H48B 109.5 . . ?
 H48A C48 H48C 109.5 . . ?
 H48B C48 H48C 109.5 . . ?
 Ir1 C49 H49 113.7 . . ?
 C50 C49 Ir1 73.88(12) . . ?
 C50 C49 H49 113.7 . . ?
 C50 C49 C56 125.1(2) . . ?
 C56 C49 Ir1 109.80(14) . . ?
 C56 C49 H49 113.7 . . ?
 Ir1 C50 H50 114.2 . . ?
 C49 C50 Ir1 69.29(12) . . ?
 C49 C50 H50 114.2 . . ?
 C49 C50 C51 123.4(2) . . ?
 C51 C50 Ir1 113.71(14) . . ?
 C51 C50 H50 114.2 . . ?
 C50 C51 H51A 109.4 . . ?
 C50 C51 H51B 109.4 . . ?
 C50 C51 C52 111.09(18) . . ?
 H51A C51 H51B 108.0 . . ?
 C52 C51 H51A 109.4 . . ?
 C52 C51 H51B 109.4 . . ?
 C51 C52 H52A 109.0 . . ?
 C51 C52 H52B 109.0 . . ?
 H52A C52 H52B 107.8 . . ?
 C53 C52 C51 112.90(19) . . ?
 C53 C52 H52A 109.0 . . ?
 C53 C52 H52B 109.0 . . ?
 Ir1 C53 H53 113.4 . . ?
 C52 C53 Ir1 110.18(14) . . ?
 C52 C53 H53 113.4 . . ?
 C54 C53 Ir1 72.55(12) . . ?
 C54 C53 C52 126.5(2) . . ?
 C54 C53 H53 113.4 . . ?
 Ir1 C54 H54 113.6 . . ?
 C53 C54 Ir1 70.86(12) . . ?
 C53 C54 H54 113.6 . . ?
 C53 C54 C55 125.5(2) . . ?
 C55 C54 Ir1 112.17(14) . . ?
 C55 C54 H54 113.6 . . ?
 C54 C55 H55A 109.0 . . ?
 C54 C55 H55B 109.0 . . ?
 C54 C55 C56 112.89(18) . . ?
 H55A C55 H55B 107.8 . . ?
 C56 C55 H55A 109.0 . . ?
 C56 C55 H55B 109.0 . . ?
 C49 C56 C55 113.82(18) . . ?
 C49 C56 H56A 108.8 . . ?
 C49 C56 H56B 108.8 . . ?
 C55 C56 H56A 108.8 . . ?
 C55 C56 H56B 108.8 . . ?
 H56A C56 H56B 107.7 . . ?
 C58 C57 C62 115.96(19) . . ?
 C58 C57 B1 123.32(18) . . ?
 C62 C57 B1 119.97(18) . . ?
 C57 C58 H58 118.9 . . ?
 C57 C58 C59 122.1(2) . . ?
 C59 C58 H58 118.9 . . ?
 C58 C59 C63 118.8(2) . . ?
 C60 C59 C58 120.6(2) . . ?
 C60 C59 C63 120.6(2) . . ?
 C59 C60 H60 120.7 . . ?
 C59 C60 C61 118.6(2) . . ?
 C61 C60 H60 120.7 . . ?
 C60 C61 C64 118.88(19) . . ?
 C62 C61 C60 120.5(2) . . ?
 C62 C61 C64 120.43(19) . . ?
 C57 C62 H62 118.9 . . ?
 C61 C62 C57 122.2(2) . . ?
 C61 C62 H62 118.9 . . ?
 F1 C63 F2 105.9(2) . . ?
 F1 C63 C59 113.2(2) . . ?
 F2 C63 C59 113.1(2) . . ?
 F3 C63 F1 105.7(2) . . ?
 F3 C63 F2 106.1(2) . . ?
 F3 C63 C59 112.24(19) . . ?
 F4 C64 F5 105.54(18) . . ?
 F4 C64 F6 106.87(18) . . ?
 F4 C64 C61 113.01(19) . . ?
 F5 C64 C61 111.88(18) . . ?
 F6 C64 F5 105.57(18) . . ?
 F6 C64 C61 113.37(18) . . ?
 C66 C65 C70 116.1(2) . . ?
 C66 C65 B1 122.29(18) . . ?
 C70 C65 B1 120.53(19) . . ?
 C65 C66 H66 119.0 . . ?
 C67 C66 C65 122.1(2) . . ?
 C67 C66 H66 119.0 . . ?
 C66 C67 C71 118.5(2) . . ?
 C68 C67 C66 120.8(2) . . ?
 C68 C67 C71 120.6(2) . . ?
 C67 C68 H68 121.0 . . ?
 C69 C68 C67 118.1(2) . . ?
 C69 C68 H68 121.0 . . ?
 C68 C69 C72 120.2(2) . . ?
 C70 C69 C68 120.7(2) . . ?
 C70 C69 C72 119.0(2) . . ?
 C65 C70 H70 118.9 . . ?
 C69 C70 C65 122.2(2) . . ?
 C69 C70 H70 118.9 . . ?
 F7 C71 C67 112.3(2) . . ?
 F8 C71 F7 105.5(2) . . ?
 F8 C71 F9 106.73(19) . . ?
 F8 C71 C67 112.51(19) . . ?
 F9 C71 F7 106.2(2) . . ?
 F9 C71 C67 113.1(2) . . ?
 F10 C72 F11 104.1(4) . . ?
 F10 C72 F12 117.5(6) . . ?
 F10 C72 C69 115.0(3) . . ?
 F10A C72 F12A 100.7(4) . . ?
 F10A C72 C69 116.8(3) . . ?
 F11 C72 C69 107.2(3) . . ?
 F11A C72 F10A 113.0(6) . . ?
 F11A C72 F12A 98.5(5) . . ?
 F11A C72 C69 115.7(5) . . ?
 F12 C72 F11 97.4(4) . . ?
 F12 C72 C69 113.0(4) . . ?
 F12A C72 C69 109.2(3) . . ?
 C74 C73 B1 122.75(19) . . ?
 C78 C73 C74 115.87(19) . . ?
 C78 C73 B1 121.06(18) . . ?
 C73 C74 H74 118.9 . . ?
 C75 C74 C73 122.1(2) . . ?
 C75 C74 H74 118.9 . . ?
 C74 C75 C79 118.7(2) . . ?
 C76 C75 C74 121.1(2) . . ?
 C76 C75 C79 120.2(2) . . ?
 C75 C76 H76 121.1 . . ?
 C75 C76 C77 117.7(2) . . ?
 C77 C76 H76 121.1 . . ?
 C76 C77 C78 120.9(2) . . ?
 C76 C77 C80 120.7(2) . . ?
 C78 C77 C80 118.3(2) . . ?
 C73 C78 H78 118.9 . . ?
 C77 C78 C73 122.3(2) . . ?
 C77 C78 H78 118.9 . . ?
 F13 C79 C75 112.97(19) . . ?
 F14 C79 F13 106.2(2) . . ?
 F14 C79 F15 106.0(2) . . ?
 F14 C79 C75 112.73(19) . . ?
 F15 C79 F13 105.44(19) . . ?
 F15 C79 C75 112.84(19) . . ?
 F16 C80 F17 106.70(19) . . ?
 F16 C80 F18 106.36(18) . . ?
 F16 C80 C77 113.18(19) . . ?
 F17 C80 F18 105.53(19) . . ?
 F17 C80 C77 112.08(19) . . ?
 F18 C80 C77 112.44(19) . . ?
 C82 C81 B1 117.11(18) . . ?
 C86 C81 C82 115.99(19) . . ?
 C86 C81 B1 126.59(18) . . ?
 C81 C82 H82 118.7 . . ?
 C83 C82 C81 122.6(2) . . ?
 C83 C82 H82 118.7 . . ?
 C82 C83 C84 120.77(19) . . ?
 C82 C83 C87 120.2(2) . . ?
 C84 C83 C87 119.0(2) . . ?
 C83 C84 H84 121.1 . . ?
 C85 C84 C83 117.8(2) . . ?
 C85 C84 H84 121.1 . . ?
 C84 C85 C86 121.12(19) . . ?
 C84 C85 C88 117.67(19) . . ?
 C86 C85 C88 121.19(19) . . ?
 C81 C86 C85 121.70(19) . . ?
 C81 C86 H86 119.1 . . ?
 C85 C86 H86 119.1 . . ?
 F19 C87 F21 106.2(2) . . ?
 F19 C87 C83 114.0(2) . . ?
 F20 C87 F19 107.0(2) . . ?
 F20 C87 F21 104.3(3) . . ?
 F20 C87 C83 113.4(2) . . ?
 F21 C87 C83 111.2(2) . . ?
 F22 C88 F23 105.49(19) . . ?
 F22 C88 C85 112.28(19) . . ?
 F23 C88 C85 111.94(19) . . ?
 F24 C88 F22 107.5(2) . . ?
 F24 C88 F23 106.0(2) . . ?
 F24 C88 C85 113.16(19) . . ?
 C57 B1 C73 113.12(17) . . ?
 C65 B1 C57 112.45(17) . . ?
 C65 B1 C73 102.36(17) . . ?
 C65 B1 C81 116.21(17) . . ?
 C81 B1 C57 102.19(16) . . ?
 C81 B1 C73 110.94(16) . . ?

_olex2_date_sample_data_collection  2018-04-07
_olex2_submission_special_instructions  'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max  1.165
_oxdiff_exptl_absorpt_empirical_full_min  0.857

data_1e
_audit_creation_date               2018-12-06
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2018/1'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C56 H48 F18 Ir P2, C32 H12 B F24'
_chemical_formula_sum              'C88 H60 B F42 Ir P2'
_chemical_formula_weight           2180.31
_chemical_melting_point            ?
_chemical_oxdiff_formula           C88H60BF42IrP2
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'B' 'B' 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'F' 'F' 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Ir' 'Ir' -4.7710 6.5667
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'P' 'P' 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system        'monoclinic'
_space_group_IT_number             14
_space_group_name_H-M_alt          'P 1 21/c 1'
_space_group_name_Hall             '-P 2ybc'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y-1/2, z-1/2'

_cell_length_a                     13.0737(2)
_cell_length_b                     23.7759(3)
_cell_length_c                     28.1916(4)
_cell_angle_alpha                  90
_cell_angle_beta                   99.7800(10)
_cell_angle_gamma                  90
_cell_volume                       8635.7(2)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      24300
_cell_measurement_temperature      100.01(10)
_cell_measurement_theta_max        73.2200
_cell_measurement_theta_min        3.1640
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      4.589
_exptl_absorpt_correction_T_max    1.000
_exptl_absorpt_correction_T_min    0.239
_exptl_absorpt_correction_type     gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              orange
_exptl_crystal_colour_primary      orange
_exptl_crystal_density_diffrn      1.677
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         plate
_exptl_crystal_F_000               4312
loop_
  _exptl_crystal_face_index_h
  _exptl_crystal_face_index_k
  _exptl_crystal_face_index_l
  _exptl_crystal_face_perp_dist
 -6 0 14 0.0590
 6 0 -14 0.0670
 0 1 18 0.0856
 -5 -1 -12 0.1293
 0 15 0 0.0073
 0 -15 0 0.0043

_exptl_crystal_recrystallization_method 
 'From a saturated ether/pentane solution'
_exptl_crystal_size_max            0.315
_exptl_crystal_size_mid            0.126
_exptl_crystal_size_min            0.012
loop_
  _exptl_oxdiff_crystal_face_indexfrac_h
  _exptl_oxdiff_crystal_face_indexfrac_k
  _exptl_oxdiff_crystal_face_indexfrac_l
  _exptl_oxdiff_crystal_face_x
  _exptl_oxdiff_crystal_face_y
  _exptl_oxdiff_crystal_face_z
 -5.9993 -0.0001 14.0028 -0.0897 -0.4589 -0.8423
 5.9993 0.0001 -14.0028 0.0897 0.4589 0.8423
 -0.0011 0.9937 18.0064 0.1028 0.2984 -0.9496
 -4.9978 -0.9920 -12.0061 -0.1898 -0.7782 0.5463
 0.0078 14.9942 -0.0033 0.9578 -0.1617 -0.0131
 -0.0078 -14.9942 0.0033 -0.9578 0.1617 0.0131

_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0450
_diffrn_reflns_av_unetI/netI       0.0468
_diffrn_reflns_Laue_measured_fraction_full  1.000
_diffrn_reflns_Laue_measured_fraction_max  0.985
_diffrn_reflns_limit_h_max         15
_diffrn_reflns_limit_h_min         -16
_diffrn_reflns_limit_k_max         28
_diffrn_reflns_limit_k_min         -29
_diffrn_reflns_limit_l_max         25
_diffrn_reflns_limit_l_min         -34
_diffrn_reflns_number              65028
_diffrn_reflns_point_group_measured_fraction_full  1.000
_diffrn_reflns_point_group_measured_fraction_max  0.985
_diffrn_reflns_theta_full          67.684
_diffrn_reflns_theta_max           73.348
_diffrn_reflns_theta_min           2.446
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        100.01(10)
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   8.1506
_diffrn_detector_type              EosS2
_diffrn_measured_fraction_theta_full  1.000
_diffrn_measured_fraction_theta_max  0.985
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -64.00  30.00   1.00    3.00    --  -37.50  77.00  30.00   94
  2  ω    -54.00  30.00   1.00    3.00    --  -37.50  57.00  90.00   84
  3  ω    -64.00  30.00   1.00    3.00    --  -37.50  77.00 -30.00   94
  4  ω   -105.00 -21.00   1.00    3.00    --  -37.50 -57.00-180.00   84
  5  ω    -54.00  30.00   1.00    3.00    --  -37.50  57.00-150.00   84
  6  ω     23.00  91.00   1.00    3.00    --   37.50-125.00 -30.00   68
  7  ω      1.00  76.00   1.00    3.00    --   37.50 -99.00 120.00   75
  8  ω     21.00 105.00   1.00    3.00    --   37.50  57.00   0.00   84
  9  ω      1.00  76.00   1.00    3.00    --   37.50 -99.00 -30.00   75
 10  ω     23.00  91.00   1.00    3.00    --   37.50-125.00 -60.00   68
 11  ω     19.00 107.00   1.00    3.00    --   37.50  38.00  90.00   88
 12  ω    -30.00  54.00   1.00    3.00    --   37.50 -57.00-150.00   84
 13  ω      1.00  76.00   1.00    3.00    --   37.50 -99.00  30.00   75
 14  ω     93.00 178.00   1.00   14.00    --  111.00  61.00  30.00   85
 15  ω     93.00 178.00   1.00   14.00    --  111.00  61.00 -60.00   85
 16  ω     42.00 109.00   1.00   14.00    --  111.00 -94.00  60.00   67
 17  ω     42.00 109.00   1.00   14.00    --  111.00 -94.00 -60.00   67
 18  ω     43.00 128.00   1.00   14.00    --  111.00 -45.00-150.00   85
 19  ω    112.00 148.00   1.00   14.00    --  111.00  45.00   0.00   36
 20  ω     50.00 102.00   1.00   14.00    --  111.00-111.00 -90.00   52
 21  ω     41.00 116.00   1.00   14.00    --  111.00-111.00   0.00   75
 22  ω     45.00 124.00   1.00   14.00    --  111.00 -61.00 -30.00   79
 23  ω     94.00 138.00   1.00   14.00    --  111.00  61.00  60.00   44
 24  ω     57.00 132.00   1.00   14.00    --  111.00 -30.00 -90.00   75
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        0.0200465000
_diffrn_orient_matrix_UB_12        0.0638678000
_diffrn_orient_matrix_UB_13        0.0021834000
_diffrn_orient_matrix_UB_21        0.1165972000
_diffrn_orient_matrix_UB_22        -0.0108382000
_diffrn_orient_matrix_UB_23        0.0171798000
_diffrn_orient_matrix_UB_31        0.0174263000
_diffrn_orient_matrix_UB_32        -0.0008972000
_diffrn_orient_matrix_UB_33        -0.0526844000
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             CuK\a
_diffrn_radiation_wavelength       1.54184
_diffrn_source                     'micro-focus sealed X-ray tube'
_diffrn_source_type                'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  14944
_reflns_number_total               17098
_reflns_odcompleteness_completeness  99.99
_reflns_odcompleteness_iscentric   1
_reflns_odcompleteness_theta       68.13
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection         'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction          'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics      'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement    'ShelXL (Sheldrick, 2015)'
_computing_structure_solution      'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max           1.653
_refine_diff_density_min           -1.289
_refine_diff_density_rms           0.113
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.136
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       1356
_refine_ls_number_reflns           17098
_refine_ls_number_restraints       72
_refine_ls_R_factor_all            0.0653
_refine_ls_R_factor_gt             0.0566
_refine_ls_restrained_S_all        1.145
_refine_ls_shift/su_max            0.004
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0210P)²+55.6157P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1202
_refine_ls_wR_factor_ref           0.1239
_refine_special_details           
 'Disorder in the trifluoromethyl groups of the anion was modeled over two sites per disordered group using similarity restraints applied to the thermal parameters of the fluorine atoms. Disorder between the methyl and trifluoromethyl groups of the phosphine was modeled over two sites without restraint.'
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
H50 \\sim F37 \\sim F37B \\sim F38 \\sim F38B \\sim F39 \\sim F39B: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02
F31 \\sim F31B \\sim F32 \\sim F32B \\sim F33 \\sim F33B: within 1.7A with
sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Sof(F13B)=Sof(F14B)=Sof(F15B)=Sof(H48A)=Sof(H48B)=Sof(H48C)=1-FVAR(1)
 Sof(F13)=Sof(F14)=Sof(F15)=Sof(H47A)=Sof(H47B)=Sof(H47C)=FVAR(1)
 Sof(F16B)=Sof(F17B)=Sof(F18B)=Sof(H56A)=Sof(H56B)=Sof(H56C)=1-FVAR(2)
 Sof(F16)=Sof(F17)=Sof(F18)=Sof(H55A)=Sof(H55B)=Sof(H55C)=FVAR(2)
 Sof(F7B)=Sof(F8B)=Sof(F9B)=Sof(H32A)=Sof(H32B)=Sof(H32C)=1-FVAR(3)
 Sof(F7)=Sof(F8)=Sof(F9)=Sof(H31A)=Sof(H31B)=Sof(H31C)=FVAR(3)
 Sof(F37B)=Sof(F38B)=Sof(F39B)=1-FVAR(4)
 Sof(F37)=Sof(F38)=Sof(F39)=FVAR(4)
 Sof(F31B)=Sof(F32B)=Sof(F33B)=1-FVAR(5)
 Sof(F31)=Sof(F32)=Sof(F33)=FVAR(5)
4.a Ternary CH refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C6(H6)
4.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C7(H7A,H7B), C8(H8A,H8B)
4.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C12(H12), C14(H14), C18(H18), C20(H20), C22(H22), C26(H26),
 C28(H28), C30(H30), C34(H34), C36(H36), C38(H38), C42(H42), C44(H44), C46(H46),
  C50(H50), C52(H52), C54(H54), C58(H58), C60(H60), C62(H62), C66(H66),
 C68(H68), C70(H70), C74(H74), C76(H76), C78(H78), C82(H82), C84(H84), C86(H86)
4.d Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C23(H23A,H23B,H23C), C31(H31A,H31B,H31C), C32(H32A,H32B,
 H32C), C39(H39A,H39B,H39C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C55(H55A,
 H55B,H55C), C56(H56A,H56B,H56C)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 Ir1 Ir 0.60729(2) 0.63575(2) 0.30820(2) 0.01608(6) Uani 1 1 d . . . . .
 P1 P 0.60026(9) 0.54912(5) 0.26764(4) 0.0162(2) Uani 1 1 d . . . . .
 P2 P 0.43518(9) 0.63440(6) 0.31972(4) 0.0165(2) Uani 1 1 d . . . . .
 F1 F 0.9684(4) 0.4344(3) 0.4132(2) 0.105(2) Uani 1 1 d . . . . .
 F2 F 0.8133(5) 0.4108(2) 0.41693(16) 0.0740(16) Uani 1 1 d . . . . .
 F3 F 0.8600(4) 0.4953(2) 0.42949(16) 0.0684(14) Uani 1 1 d . . . . .
 F4 F 0.7132(5) 0.6902(2) 0.1086(2) 0.092(2) Uani 1 1 d . . . . .
 F5 F 0.6060(6) 0.72313(18) 0.14891(15) 0.096(2) Uani 1 1 d . . . . .
 F6 F 0.5560(5) 0.69370(19) 0.07747(15) 0.0748(17) Uani 1 1 d . . . . .
 F7 F 0.1621(4) 0.5054(3) 0.2146(3) 0.0642(19) Uani 0.793(6) 1 d . . P A 6
 F7B F 0.4899(15) 0.3715(7) 0.3652(6) 0.033(4) Uani 0.207(6) 1 d . . P A 5
 F8 F 0.1765(4) 0.4229(2) 0.1864(2) 0.0525(16) Uani 0.793(6) 1 d . . P A 6
 F8B F 0.4753(14) 0.3209(7) 0.2999(7) 0.040(5) Uani 0.207(6) 1 d . . P A 5
 F9 F 0.2446(4) 0.4936(3) 0.1566(2) 0.070(2) Uani 0.793(6) 1 d . . P A 6
 F9B F 0.3414(14) 0.3417(8) 0.3295(8) 0.045(6) Uani 0.207(6) 1 d . . P A 5
 F10 F 0.0096(3) 0.58305(19) 0.24652(19) 0.0597(12) Uani 1 1 d . . . . .
 F11 F -0.0277(3) 0.6555(2) 0.20220(15) 0.0528(11) Uani 1 1 d . . . . .
 F12 F 0.0210(3) 0.6643(2) 0.27856(16) 0.0608(13) Uani 1 1 d . . . . .
 F13 F 0.5515(7) 0.4502(4) 0.4839(3) 0.054(2) Uani 0.534(6) 1 d . . P B 2
 F13B F 0.2377(7) 0.4075(4) 0.3776(3) 0.049(3) Uani 0.466(6) 1 d . . P B 1
 F14 F 0.6297(5) 0.4437(3) 0.4243(2) 0.043(2) Uani 0.534(6) 1 d . . P B 2
 F14B F 0.1546(7) 0.4750(4) 0.3386(4) 0.058(3) Uani 0.466(6) 1 d . . P B 1
 F15 F 0.6440(8) 0.5190(3) 0.4664(4) 0.068(3) Uani 0.534(6) 1 d . . P B 2
 F15B F 0.1773(7) 0.4729(5) 0.4159(4) 0.061(3) Uani 0.466(6) 1 d . . P B 1
 F16 F 0.2651(5) 0.8407(2) 0.2822(2) 0.0432(15) Uani 0.705(6) 1 d . . P C 4
 F16B F 0.4352(10) 0.7367(9) 0.5135(5) 0.069(6) Uani 0.295(6) 1 d . . P C 3
 F17 F 0.4221(4) 0.8645(3) 0.3107(3) 0.0520(17) Uani 0.705(6) 1 d . . P C 4
 F17B F 0.2734(10) 0.7544(7) 0.4955(5) 0.049(4) Uani 0.295(6) 1 d . . P C 3
 F18 F 0.2976(5) 0.8886(2) 0.3474(2) 0.0433(15) Uani 0.705(6) 1 d . . P C 4
 F18B F 0.3257(14) 0.6699(7) 0.4954(5) 0.064(5) Uani 0.295(6) 1 d . . P C 3
 C1 C 0.6371(4) 0.7167(2) 0.34948(19) 0.0208(11) Uani 1 1 d . . . . .
 H1 H 0.583352 0.726847 0.368302 0.025 Uiso 1 1 calc R . . . .
 C2 C 0.6109(4) 0.7267(2) 0.30121(19) 0.0222(11) Uani 1 1 d . . . . .
 H2 H 0.542258 0.743813 0.291852 0.027 Uiso 1 1 calc R . . . .
 C3 C 0.6889(5) 0.7439(2) 0.2693(2) 0.0274(12) Uani 1 1 d . . . . .
 H3A H 0.711685 0.782090 0.277370 0.033 Uiso 1 1 calc R . . . .
 H3B H 0.654309 0.743824 0.236012 0.033 Uiso 1 1 calc R . . . .
 C4 C 0.7849(5) 0.7054(3) 0.2741(2) 0.0288(13) Uani 1 1 d . . . . .
 H4A H 0.807629 0.703374 0.243126 0.035 Uiso 1 1 calc R . . . .
 H4B H 0.840561 0.722313 0.296735 0.035 Uiso 1 1 calc R . . . .
 C5 C 0.7668(4) 0.6461(2) 0.29076(19) 0.0225(11) Uani 1 1 d . . . . .
 H5 H 0.785949 0.616830 0.269451 0.027 Uiso 1 1 calc R . . . .
 C6 C 0.7745(4) 0.6292(2) 0.33817(18) 0.0214(11) Uani 1 1 d . . . . .
 H6 H 0.797977 0.590214 0.343298 0.026 Uiso 1 1 calc R . . . .
 C7 C 0.8003(4) 0.6646(3) 0.3826(2) 0.0293(13) Uani 1 1 d . . . . .
 H7A H 0.874980 0.669508 0.390200 0.035 Uiso 1 1 calc R . . . .
 H7B H 0.778250 0.645135 0.409362 0.035 Uiso 1 1 calc R . . . .
 C8 C 0.7484(4) 0.7223(2) 0.3767(2) 0.0263(12) Uani 1 1 d . . . . .
 H8A H 0.787536 0.747061 0.359055 0.032 Uiso 1 1 calc R . . . .
 H8B H 0.747573 0.738813 0.408098 0.032 Uiso 1 1 calc R . . . .
 C9 C 0.7175(4) 0.5062(2) 0.28548(19) 0.0198(10) Uani 1 1 d . . . . .
 C10 C 0.7799(4) 0.4891(2) 0.25262(19) 0.0220(11) Uani 1 1 d . . . . .
 H10 H 0.760465 0.498016 0.220223 0.026 Uiso 1 1 calc R . . . .
 C11 C 0.8705(4) 0.4590(2) 0.2675(2) 0.0245(11) Uani 1 1 d . . . . .
 C12 C 0.9007(4) 0.4468(2) 0.3163(2) 0.0278(12) Uani 1 1 d . . . . .
 H12 H 0.962214 0.427409 0.326670 0.033 Uiso 1 1 calc R . . . .
 C13 C 0.8397(4) 0.4633(2) 0.3494(2) 0.0246(11) Uani 1 1 d . . . . .
 C14 C 0.7475(4) 0.4930(2) 0.33405(19) 0.0224(11) Uani 1 1 d . . . . .
 H14 H 0.706284 0.503877 0.356251 0.027 Uiso 1 1 calc R . . . .
 C15 C 0.9370(5) 0.4399(3) 0.2314(2) 0.0370(15) Uani 1 1 d . . . . .
 H15A H 1.006598 0.453361 0.241052 0.056 Uiso 1 1 calc GR . . . .
 H15B H 0.908982 0.454592 0.200181 0.056 Uiso 1 1 calc GR . . . .
 H15C H 0.937388 0.399522 0.230108 0.056 Uiso 1 1 calc GR . . . .
 C16 C 0.8715(5) 0.4505(3) 0.4017(2) 0.0343(14) Uani 1 1 d . . . . .
 C17 C 0.5948(4) 0.5623(2) 0.20290(18) 0.0203(10) Uani 1 1 d . . . . .
 C18 C 0.5754(4) 0.5180(2) 0.16960(19) 0.0231(11) Uani 1 1 d . . . . .
 H18 H 0.565871 0.481902 0.180699 0.028 Uiso 1 1 calc R . . . .
 C19 C 0.5700(4) 0.5268(2) 0.1207(2) 0.0252(11) Uani 1 1 d . . . . .
 C20 C 0.5839(5) 0.5812(3) 0.1047(2) 0.0305(13) Uani 1 1 d . . . . .
 H20 H 0.580285 0.587906 0.071973 0.037 Uiso 1 1 calc R . . . .
 C21 C 0.6031(5) 0.6255(3) 0.1371(2) 0.0304(13) Uani 1 1 d . . . . .
 C22 C 0.6097(4) 0.6157(2) 0.18651(19) 0.0226(11) Uani 1 1 d . . . . .
 H22 H 0.624029 0.645280 0.208231 0.027 Uiso 1 1 calc R . . . .
 C23 C 0.5456(6) 0.4791(3) 0.0853(2) 0.0368(15) Uani 1 1 d . . . . .
 H23A H 0.500282 0.492327 0.057146 0.055 Uiso 1 1 calc GR . . . .
 H23B H 0.512229 0.449309 0.099875 0.055 Uiso 1 1 calc GR . . . .
 H23C H 0.608802 0.465391 0.076493 0.055 Uiso 1 1 calc GR . . . .
 C24 C 0.6181(6) 0.6836(3) 0.1187(2) 0.0440(18) Uani 1 1 d . . . . .
 C25 C 0.4954(4) 0.4972(2) 0.26677(19) 0.0187(10) Uani 1 1 d . . . . .
 C26 C 0.5046(4) 0.4517(2) 0.29850(19) 0.0213(11) Uani 1 1 d . . . . .
 H26 H 0.565165 0.447261 0.320836 0.026 Uiso 1 1 calc R . . . .
 C27 C 0.4241(4) 0.4126(2) 0.2972(2) 0.0264(12) Uani 1 1 d . . . . .
 C28 C 0.3345(4) 0.4195(2) 0.2638(2) 0.0293(13) Uani 1 1 d . . . . .
 H28 H 0.280378 0.393877 0.262765 0.035 Uiso 1 1 calc R . . . .
 C29 C 0.3248(4) 0.4640(2) 0.2320(2) 0.0275(12) Uani 1 1 d . . . . .
 C30 C 0.4040(4) 0.5029(2) 0.2336(2) 0.0227(11) Uani 1 1 d . . . . .
 H30 H 0.396146 0.533165 0.212329 0.027 Uiso 1 1 calc R . . . .
 C31 C 0.4365(5) 0.3624(3) 0.3306(3) 0.0395(15) Uani 1 1 d . . . . .
 H31A H 0.454320 0.329874 0.313481 0.059 Uiso 0.793(6) 1 calc GR . P A 6
 H31B H 0.372501 0.355612 0.342006 0.059 Uiso 0.793(6) 1 calc GR . P A 6
 H31C H 0.490604 0.369731 0.357417 0.059 Uiso 0.793(6) 1 calc GR . P A 6
 C32 C 0.2270(5) 0.4718(3) 0.1959(3) 0.0474(18) Uani 1 1 d . . . . .
 H32A H 0.210303 0.511055 0.192962 0.071 Uiso 0.207(6) 1 calc GR . P A 7
 H32B H 0.171152 0.451848 0.206573 0.071 Uiso 0.207(6) 1 calc GR . P A 7
 H32C H 0.237128 0.457319 0.165274 0.071 Uiso 0.207(6) 1 calc GR . P A 7
 C33 C 0.3322(4) 0.6367(2) 0.26722(18) 0.0202(10) Uani 1 1 d . . . . .
 C34 C 0.3565(4) 0.6400(2) 0.22153(19) 0.0236(11) Uani 1 1 d . . . . .
 H34 H 0.425845 0.641424 0.217961 0.028 Uiso 1 1 calc R . . . .
 C35 C 0.2799(5) 0.6412(2) 0.1806(2) 0.0293(12) Uani 1 1 d . . . . .
 C36 C 0.1761(5) 0.6408(2) 0.1865(2) 0.0312(13) Uani 1 1 d . . . . .
 H36 H 0.123775 0.641478 0.159677 0.037 Uiso 1 1 calc R . . . .
 C37 C 0.1509(4) 0.6395(2) 0.2323(2) 0.0299(12) Uani 1 1 d . . . . .
 C38 C 0.2278(4) 0.6381(2) 0.2728(2) 0.0247(11) Uani 1 1 d . . . . .
 H38 H 0.210223 0.637975 0.303454 0.030 Uiso 1 1 calc R . . . .
 C39 C 0.3108(5) 0.6427(3) 0.1314(2) 0.0409(16) Uani 1 1 d . . . . .
 H39A H 0.363056 0.670946 0.130902 0.061 Uiso 1 1 calc GR . . . .
 H39B H 0.251211 0.651376 0.107697 0.061 Uiso 1 1 calc GR . . . .
 H39C H 0.337935 0.606649 0.124456 0.061 Uiso 1 1 calc GR . . . .
 C40 C 0.0392(5) 0.6361(3) 0.2391(2) 0.0384(15) Uani 1 1 d . . . . .
 C41 C 0.4158(4) 0.5717(2) 0.35473(18) 0.0196(10) Uani 1 1 d . . . . .
 C42 C 0.3230(4) 0.5414(2) 0.3493(2) 0.0236(11) Uani 1 1 d . . . . .
 H42 H 0.266578 0.552563 0.326512 0.028 Uiso 1 1 calc R . . . .
 C43 C 0.3150(5) 0.4944(3) 0.3778(2) 0.0331(14) Uani 1 1 d . . . . .
 C44 C 0.4003(5) 0.4772(3) 0.4107(2) 0.0338(14) Uani 1 1 d . . . . .
 H44 H 0.394867 0.445661 0.429624 0.041 Uiso 1 1 calc R . . . .
 C45 C 0.4934(5) 0.5062(2) 0.4161(2) 0.0288(13) Uani 1 1 d . . . . .
 C46 C 0.5007(4) 0.5537(2) 0.38818(18) 0.0212(11) Uani 1 1 d . . . . .
 H46 H 0.562670 0.573734 0.391831 0.025 Uiso 1 1 calc R . . . .
 C47 C 0.2136(6) 0.4629(3) 0.3729(3) 0.051(2) Uani 1 1 d . . . . .
 H47A H 0.188568 0.463868 0.403021 0.076 Uiso 0.534(6) 1 calc GR . P B 2
 H47B H 0.224214 0.424517 0.364290 0.076 Uiso 0.534(6) 1 calc GR . P B 2
 H47C H 0.163615 0.480151 0.348390 0.076 Uiso 0.534(6) 1 calc GR . P B 2
 C48 C 0.5867(6) 0.4840(3) 0.4495(2) 0.0435(18) Uani 1 1 d . . . . .
 H48A H 0.647494 0.504095 0.444115 0.065 Uiso 0.466(6) 1 calc GR . P B 1
 H48B H 0.595080 0.444726 0.443368 0.065 Uiso 0.466(6) 1 calc GR . P B 1
 H48C H 0.577212 0.489194 0.482197 0.065 Uiso 0.466(6) 1 calc GR . P B 1
 C49 C 0.3927(4) 0.6932(2) 0.3537(2) 0.0226(11) Uani 1 1 d . . . . .
 C50 C 0.3870(4) 0.6897(3) 0.4025(2) 0.0262(12) Uani 1 1 d . . . . .
 H50 H 0.401017 0.655937 0.418935 0.031 Uiso 1 1 calc R U . . .
 C51 C 0.3601(4) 0.7377(3) 0.4268(2) 0.0355(15) Uani 1 1 d . . . . .
 C52 C 0.3427(4) 0.7885(3) 0.4022(3) 0.0381(16) Uani 1 1 d . . . . .
 H52 H 0.327100 0.820500 0.418614 0.046 Uiso 1 1 calc R . . . .
 C53 C 0.3483(4) 0.7920(2) 0.3537(2) 0.0303(13) Uani 1 1 d . . . . .
 C54 C 0.3716(4) 0.7437(2) 0.3294(2) 0.0269(12) Uani 1 1 d . . . . .
 H54 H 0.372997 0.745472 0.296518 0.032 Uiso 1 1 calc R . . . .
 C55 C 0.3504(5) 0.7341(4) 0.4791(2) 0.048(2) Uani 1 1 d . . . . .
 H55A H 0.278754 0.737633 0.482315 0.072 Uiso 0.705(6) 1 calc GR . P C 4
 H55B H 0.389752 0.763847 0.496560 0.072 Uiso 0.705(6) 1 calc GR . P C 4
 H55C H 0.376531 0.698447 0.491849 0.072 Uiso 0.705(6) 1 calc GR . P C 4
 C56 C 0.3320(5) 0.8463(3) 0.3265(3) 0.0434(17) Uani 1 1 d . . . . .
 H56A H 0.396788 0.858879 0.318573 0.065 Uiso 0.295(6) 1 calc GR . P C 5
 H56B H 0.305718 0.874078 0.345978 0.065 Uiso 0.295(6) 1 calc GR . P C 5
 H56C H 0.282952 0.840626 0.297408 0.065 Uiso 0.295(6) 1 calc GR . P C 5
 F19 F 0.3405(3) 0.7042(2) 0.61919(17) 0.0676(15) Uani 1 1 d . . . . .
 F20 F 0.3012(3) 0.64502(15) 0.67040(15) 0.0434(9) Uani 1 1 d . . . . .
 F21 F 0.3315(3) 0.72989(18) 0.69089(17) 0.0595(13) Uani 1 1 d . . . . .
 F22 F -0.0953(3) 0.64624(17) 0.69159(17) 0.0535(11) Uani 1 1 d . . . . .
 F23 F -0.1633(3) 0.72701(19) 0.67947(13) 0.0467(10) Uani 1 1 d . . . . .
 F24 F -0.0365(3) 0.7150(2) 0.73654(12) 0.0538(12) Uani 1 1 d . . . . .
 F25 F 0.3382(6) 0.9091(5) 0.5280(3) 0.212(6) Uani 1 1 d . . . . .
 F26 F 0.2503(4) 0.9177(2) 0.4593(2) 0.0834(17) Uani 1 1 d . . . . .
 F27 F 0.2688(9) 0.9878(3) 0.5044(3) 0.166(5) Uani 1 1 d . . . . .
 F28 F -0.0194(6) 0.9619(3) 0.6445(2) 0.115(3) Uani 1 1 d . . . . .
 F29 F -0.1375(6) 0.9730(4) 0.5852(3) 0.179(5) Uani 1 1 d . . . . .
 F30 F -0.0110(9) 1.0283(3) 0.5962(3) 0.170(5) Uani 1 1 d . . . . .
 F31 F -0.3340(9) 0.9078(3) 0.4695(6) 0.092(4) Uani 0.604(13) 1 d . U P D 1
 F31B F -0.4113(18) 0.8904(8) 0.4838(5) 0.078(5) Uani 0.396(13) 1 d . U P D 2
 F32 F -0.4665(7) 0.8605(4) 0.4693(4) 0.060(3) Uani 0.604(13) 1 d . U P D 1
 F32B F -0.3108(11) 0.9004(7) 0.4354(7) 0.068(4) Uani 0.396(13) 1 d . U P D 2
 F33 F -0.3930(12) 0.8569(7) 0.4099(4) 0.078(4) Uani 0.604(13) 1 d . U P D 1
 F33B F -0.4317(15) 0.8480(8) 0.4161(8) 0.072(5) Uani 0.396(13) 1 d . U P D 2
 F34 F -0.3980(5) 0.6616(2) 0.5430(2) 0.0765(16) Uani 1 1 d . . . . .
 F35 F -0.2766(3) 0.61896(16) 0.51601(18) 0.0559(12) Uani 1 1 d . . . . .
 F36 F -0.4099(4) 0.64679(17) 0.46837(17) 0.0641(14) Uani 1 1 d . . . . .
 F37 F 0.0786(8) 0.5759(4) 0.4660(5) 0.071(3) Uani 0.628(9) 1 d . U P E 1
 F37B F 0.1346(16) 0.5847(8) 0.4769(7) 0.073(5) Uani 0.372(9) 1 d . U P E 2
 F38 F 0.2299(6) 0.6031(3) 0.4612(4) 0.077(3) Uani 0.628(9) 1 d . U P E 1
 F38B F 0.1863(13) 0.6006(7) 0.4113(7) 0.068(4) Uani 0.372(9) 1 d . U P E 2
 F39 F 0.1243(11) 0.5879(5) 0.3972(4) 0.091(4) Uani 0.628(9) 1 d . U P E 1
 F39B F 0.0296(13) 0.5802(6) 0.4123(7) 0.079(4) Uani 0.372(9) 1 d . U P E 2
 F40 F 0.1007(3) 0.7718(2) 0.32160(13) 0.0590(13) Uani 1 1 d . . . . .
 F41 F 0.1016(4) 0.8435(2) 0.36729(14) 0.0614(14) Uani 1 1 d . . . . .
 F42 F -0.0436(3) 0.80625(19) 0.33530(13) 0.0463(10) Uani 1 1 d . . . . .
 C57 C 0.0313(4) 0.7475(2) 0.5794(2) 0.0245(11) Uani 1 1 d . . . . .
 C58 C 0.1364(5) 0.7338(2) 0.5942(2) 0.0263(12) Uani 1 1 d . . . . .
 H58 H 0.182967 0.740186 0.573295 0.032 Uiso 1 1 calc R . . . .
 C59 C 0.1728(5) 0.7107(2) 0.6396(2) 0.0276(12) Uani 1 1 d . . . . .
 C60 C 0.1061(5) 0.7009(2) 0.6720(2) 0.0286(13) Uani 1 1 d . . . . .
 H60 H 0.130433 0.686043 0.702333 0.034 Uiso 1 1 calc R . . . .
 C61 C 0.0020(5) 0.7138(2) 0.65791(19) 0.0256(12) Uani 1 1 d . . . . .
 C62 C -0.0338(4) 0.7371(2) 0.61302(19) 0.0257(12) Uani 1 1 d . . . . .
 H62 H -0.103828 0.746211 0.604976 0.031 Uiso 1 1 calc R . . . .
 C63 C 0.2856(5) 0.6973(3) 0.6543(2) 0.0354(14) Uani 1 1 d . . . . .
 C64 C -0.0726(5) 0.7007(3) 0.69073(19) 0.0294(13) Uani 1 1 d . . . . .
 C65 C 0.0319(5) 0.8438(3) 0.5350(2) 0.0347(14) Uani 1 1 d . . . . .
 C66 C 0.1203(6) 0.8636(3) 0.5181(2) 0.0459(18) Uani 1 1 d . . . . .
 H66 H 0.155771 0.838598 0.501467 0.055 Uiso 1 1 calc R . . . .
 C67 C 0.1579(8) 0.9176(3) 0.5246(3) 0.061(3) Uani 1 1 d . . . . .
 C68 C 0.1093(9) 0.9548(4) 0.5492(4) 0.077(4) Uani 1 1 d . . . . .
 H68 H 0.133183 0.991661 0.553044 0.093 Uiso 1 1 calc R . . . .
 C69 C 0.0213(8) 0.9376(4) 0.5693(3) 0.071(3) Uani 1 1 d . . . . .
 C70 C -0.0163(6) 0.8818(3) 0.5621(2) 0.0457(19) Uani 1 1 d . . . . .
 H70 H -0.073241 0.870337 0.575468 0.055 Uiso 1 1 calc R . . . .
 C71 C 0.2541(8) 0.9330(5) 0.5035(3) 0.086(4) Uani 1 1 d . . . . .
 C72 C -0.0356(10) 0.9750(4) 0.5972(4) 0.108(5) Uani 1 1 d . . . . .
 C73 C -0.1360(4) 0.7749(2) 0.51288(17) 0.0215(11) Uani 1 1 d . . . . .
 C74 C -0.1989(4) 0.8191(2) 0.49267(19) 0.0250(11) Uani 1 1 d . . . . .
 H74 H -0.169019 0.853984 0.489178 0.030 Uiso 1 1 calc R . . . .
 C75 C -0.3058(5) 0.8123(2) 0.4775(2) 0.0276(12) Uani 1 1 d . . . . .
 C76 C -0.3534(4) 0.7616(2) 0.48281(19) 0.0251(12) Uani 1 1 d . . . . .
 H76 H -0.424788 0.757525 0.473863 0.030 Uiso 1 1 calc R . . . .
 C77 C -0.2920(4) 0.7167(2) 0.50184(18) 0.0226(11) Uani 1 1 d . . . . .
 C78 C -0.1863(4) 0.7231(2) 0.51599(18) 0.0229(11) Uani 1 1 d . . . . .
 H78 H -0.146961 0.692103 0.528018 0.027 Uiso 1 1 calc R . . . .
 C79 C -0.3697(5) 0.8605(3) 0.4557(2) 0.0370(14) Uani 1 1 d . . . . .
 C80 C -0.3422(5) 0.6617(3) 0.5074(2) 0.0349(14) Uani 1 1 d . . . . .
 C81 C 0.0323(4) 0.7494(3) 0.48268(19) 0.0250(12) Uani 1 1 d . . . . .
 C82 C 0.0641(4) 0.6937(3) 0.4809(2) 0.0288(13) Uani 1 1 d . . . . .
 H82 H 0.066941 0.671410 0.508243 0.035 Uiso 1 1 calc R . . . .
 C83 C 0.0921(5) 0.6699(3) 0.4396(2) 0.0342(14) Uani 1 1 d . . . . .
 C84 C 0.0909(5) 0.7019(3) 0.3983(2) 0.0362(15) Uani 1 1 d . . . . .
 H84 H 0.110732 0.686484 0.370964 0.043 Uiso 1 1 calc R . . . .
 C85 C 0.0593(5) 0.7573(3) 0.3990(2) 0.0339(14) Uani 1 1 d . . . . .
 C86 C 0.0286(4) 0.7800(3) 0.4398(2) 0.0302(13) Uani 1 1 d . . . . .
 H86 H 0.004773 0.816943 0.438623 0.036 Uiso 1 1 calc R . . . .
 C87 C 0.1237(7) 0.6098(4) 0.4389(3) 0.054(2) Uani 1 1 d . . . . .
 C88 C 0.0549(5) 0.7944(3) 0.3561(2) 0.0439(18) Uani 1 1 d . . . . .
 B1 B -0.0088(5) 0.7793(3) 0.5281(2) 0.0250(13) Uani 1 1 d . . . . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 Ir1 P1 2.3499(13) . ?
 Ir1 P2 2.3276(12) . ?
 Ir1 C1 2.248(5) . ?
 Ir1 C2 2.174(5) . ?
 Ir1 C5 2.236(5) . ?
 Ir1 C6 2.211(5) . ?
 P1 C9 1.839(5) . ?
 P1 C17 1.841(5) . ?
 P1 C25 1.841(5) . ?
 P2 C33 1.825(5) . ?
 P2 C41 1.829(5) . ?
 P2 C49 1.835(5) . ?
 F1 C16 1.310(8) . ?
 F2 C16 1.328(8) . ?
 F3 C16 1.346(8) . ?
 F4 C24 1.331(9) . ?
 F5 C24 1.297(8) . ?
 F6 C24 1.321(8) . ?
 F7 C32 1.337(10) . ?
 F7B C31 1.121(18) . ?
 F8 C32 1.340(8) . ?
 F8B C31 1.458(19) . ?
 F9 C32 1.281(9) . ?
 F9B C31 1.333(18) . ?
 F10 C40 1.346(8) . ?
 F11 C40 1.324(7) . ?
 F12 C40 1.353(8) . ?
 F13 C48 1.398(10) . ?
 F13B C47 1.354(11) . ?
 F14 C48 1.368(10) . ?
 F14B C47 1.167(12) . ?
 F15 C48 1.165(11) . ?
 F15B C47 1.394(12) . ?
 F16 C56 1.403(9) . ?
 F16B C55 1.345(14) . ?
 F17 C56 1.397(9) . ?
 F17B C55 1.272(14) . ?
 F18 C56 1.287(8) . ?
 F18B C55 1.642(19) . ?
 C1 H1 0.9800 . ?
 C1 C2 1.367(7) . ?
 C1 C8 1.531(7) . ?
 C2 H2 0.9800 . ?
 C2 C3 1.525(7) . ?
 C3 H3A 0.9700 . ?
 C3 H3B 0.9700 . ?
 C3 C4 1.541(8) . ?
 C4 H4A 0.9700 . ?
 C4 H4B 0.9700 . ?
 C4 C5 1.517(8) . ?
 C5 H5 0.9800 . ?
 C5 C6 1.383(7) . ?
 C6 H6 0.9800 . ?
 C6 C7 1.499(7) . ?
 C7 H7A 0.9700 . ?
 C7 H7B 0.9700 . ?
 C7 C8 1.529(8) . ?
 C8 H8A 0.9700 . ?
 C8 H8B 0.9700 . ?
 C9 C10 1.395(7) . ?
 C9 C14 1.395(7) . ?
 C10 H10 0.9300 . ?
 C10 C11 1.386(8) . ?
 C11 C12 1.397(8) . ?
 C11 C15 1.517(8) . ?
 C12 H12 0.9300 . ?
 C12 C13 1.383(8) . ?
 C13 C14 1.400(7) . ?
 C13 C16 1.492(8) . ?
 C14 H14 0.9300 . ?
 C15 H15A 0.9600 . ?
 C15 H15B 0.9600 . ?
 C15 H15C 0.9600 . ?
 C17 C18 1.404(7) . ?
 C17 C22 1.376(7) . ?
 C18 H18 0.9300 . ?
 C18 C19 1.384(8) . ?
 C19 C20 1.392(8) . ?
 C19 C23 1.507(7) . ?
 C20 H20 0.9300 . ?
 C20 C21 1.389(8) . ?
 C21 C22 1.401(7) . ?
 C21 C24 1.498(8) . ?
 C22 H22 0.9300 . ?
 C23 H23A 0.9600 . ?
 C23 H23B 0.9600 . ?
 C23 H23C 0.9600 . ?
 C25 C26 1.396(7) . ?
 C25 C30 1.394(7) . ?
 C26 H26 0.9300 . ?
 C26 C27 1.400(7) . ?
 C27 C28 1.382(8) . ?
 C27 C31 1.513(8) . ?
 C28 H28 0.9300 . ?
 C28 C29 1.380(8) . ?
 C29 C30 1.384(8) . ?
 C29 C32 1.503(9) . ?
 C30 H30 0.9300 . ?
 C31 H31A 0.9600 . ?
 C31 H31B 0.9600 . ?
 C31 H31C 0.9600 . ?
 C32 H32A 0.9600 . ?
 C32 H32B 0.9600 . ?
 C32 H32C 0.9600 . ?
 C33 C34 1.380(7) . ?
 C33 C38 1.401(7) . ?
 C34 H34 0.9300 . ?
 C34 C35 1.393(8) . ?
 C35 C36 1.395(9) . ?
 C35 C39 1.509(8) . ?
 C36 H36 0.9300 . ?
 C36 C37 1.387(9) . ?
 C37 C38 1.388(7) . ?
 C37 C40 1.506(8) . ?
 C38 H38 0.9300 . ?
 C39 H39A 0.9600 . ?
 C39 H39B 0.9600 . ?
 C39 H39C 0.9600 . ?
 C41 C42 1.397(7) . ?
 C41 C46 1.396(7) . ?
 C42 H42 0.9300 . ?
 C42 C43 1.391(8) . ?
 C43 C44 1.386(9) . ?
 C43 C47 1.508(9) . ?
 C44 H44 0.9300 . ?
 C44 C45 1.384(9) . ?
 C45 C46 1.390(7) . ?
 C45 C48 1.503(9) . ?
 C46 H46 0.9300 . ?
 C47 H47A 0.9600 . ?
 C47 H47B 0.9600 . ?
 C47 H47C 0.9600 . ?
 C48 H48A 0.9600 . ?
 C48 H48B 0.9600 . ?
 C48 H48C 0.9600 . ?
 C49 C50 1.392(8) . ?
 C49 C54 1.388(8) . ?
 C50 H50 0.9300 . ?
 C50 C51 1.404(8) . ?
 C51 C52 1.391(10) . ?
 C51 C55 1.505(9) . ?
 C52 H52 0.9300 . ?
 C52 C53 1.385(9) . ?
 C53 C54 1.397(8) . ?
 C53 C56 1.499(9) . ?
 C54 H54 0.9300 . ?
 C55 H55A 0.9600 . ?
 C55 H55B 0.9600 . ?
 C55 H55C 0.9600 . ?
 C56 H56A 0.9600 . ?
 C56 H56B 0.9600 . ?
 C56 H56C 0.9600 . ?
 F19 C63 1.328(8) . ?
 F20 C63 1.328(7) . ?
 F21 C63 1.346(8) . ?
 F22 C64 1.330(7) . ?
 F23 C64 1.330(7) . ?
 F24 C64 1.341(6) . ?
 F25 C71 1.323(13) . ?
 F26 C71 1.290(11) . ?
 F27 C71 1.318(12) . ?
 F28 C72 1.349(13) . ?
 F29 C72 1.318(14) . ?
 F30 C72 1.309(13) . ?
 F31 C79 1.253(10) . ?
 F31B C79 1.255(14) . ?
 F32 C79 1.384(10) . ?
 F32B C79 1.402(15) . ?
 F33 C79 1.278(14) . ?
 F33B C79 1.298(17) . ?
 F34 C80 1.338(8) . ?
 F35 C80 1.324(7) . ?
 F36 C80 1.336(7) . ?
 F37 C87 1.318(13) . ?
 F37B C87 1.21(2) . ?
 F38 C87 1.432(12) . ?
 F38B C87 1.241(14) . ?
 F39 C87 1.289(11) . ?
 F39B C87 1.503(17) . ?
 F40 C88 1.337(8) . ?
 F41 C88 1.330(8) . ?
 F42 C88 1.350(8) . ?
 C57 C58 1.405(8) . ?
 C57 C62 1.399(8) . ?
 C57 B1 1.636(8) . ?
 C58 H58 0.9300 . ?
 C58 C59 1.399(8) . ?
 C59 C60 1.387(8) . ?
 C59 C63 1.496(8) . ?
 C60 H60 0.9300 . ?
 C60 C61 1.386(8) . ?
 C61 C62 1.388(7) . ?
 C61 C64 1.487(8) . ?
 C62 H62 0.9300 . ?
 C65 C66 1.403(10) . ?
 C65 C70 1.401(10) . ?
 C65 B1 1.625(9) . ?
 C66 H66 0.9300 . ?
 C66 C67 1.374(10) . ?
 C67 C68 1.349(14) . ?
 C67 C71 1.524(14) . ?
 C68 H68 0.9300 . ?
 C68 C69 1.427(15) . ?
 C69 C70 1.418(11) . ?
 C69 C72 1.470(15) . ?
 C70 H70 0.9300 . ?
 C73 C74 1.395(7) . ?
 C73 C78 1.405(8) . ?
 C73 B1 1.649(8) . ?
 C74 H74 0.9300 . ?
 C74 C75 1.399(8) . ?
 C75 C76 1.377(8) . ?
 C75 C79 1.489(8) . ?
 C76 H76 0.9300 . ?
 C76 C77 1.387(8) . ?
 C77 C78 1.380(8) . ?
 C77 C80 1.484(8) . ?
 C78 H78 0.9300 . ?
 C81 C82 1.392(8) . ?
 C81 C86 1.407(8) . ?
 C81 B1 1.633(8) . ?
 C82 H82 0.9300 . ?
 C82 C83 1.399(8) . ?
 C83 C84 1.387(9) . ?
 C83 C87 1.487(10) . ?
 C84 H84 0.9300 . ?
 C84 C85 1.381(10) . ?
 C85 C86 1.388(9) . ?
 C85 C88 1.493(9) . ?
 C86 H86 0.9300 . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 P2 Ir1 P1 95.57(4) . . ?
 C1 Ir1 P1 172.31(14) . . ?
 C1 Ir1 P2 91.50(14) . . ?
 C2 Ir1 P1 145.88(14) . . ?
 C2 Ir1 P2 93.61(15) . . ?
 C2 Ir1 C1 35.96(19) . . ?
 C2 Ir1 C5 80.5(2) . . ?
 C2 Ir1 C6 94.0(2) . . ?
 C5 Ir1 P1 87.18(14) . . ?
 C5 Ir1 P2 172.73(15) . . ?
 C5 Ir1 C1 86.17(19) . . ?
 C6 Ir1 P1 94.52(15) . . ?
 C6 Ir1 P2 149.55(14) . . ?
 C6 Ir1 C1 77.8(2) . . ?
 C6 Ir1 C5 36.24(19) . . ?
 C9 P1 Ir1 113.06(17) . . ?
 C9 P1 C17 104.8(2) . . ?
 C9 P1 C25 102.4(2) . . ?
 C17 P1 Ir1 108.96(18) . . ?
 C25 P1 Ir1 124.14(16) . . ?
 C25 P1 C17 101.4(2) . . ?
 C33 P2 Ir1 118.95(18) . . ?
 C33 P2 C41 108.1(2) . . ?
 C33 P2 C49 98.9(2) . . ?
 C41 P2 Ir1 108.21(17) . . ?
 C41 P2 C49 104.9(2) . . ?
 C49 P2 Ir1 116.63(17) . . ?
 Ir1 C1 H1 114.5 . . ?
 C2 C1 Ir1 69.1(3) . . ?
 C2 C1 H1 114.5 . . ?
 C2 C1 C8 122.6(5) . . ?
 C8 C1 Ir1 113.7(4) . . ?
 C8 C1 H1 114.5 . . ?
 Ir1 C2 H2 113.8 . . ?
 C1 C2 Ir1 75.0(3) . . ?
 C1 C2 H2 113.8 . . ?
 C1 C2 C3 123.7(5) . . ?
 C3 C2 Ir1 110.3(4) . . ?
 C3 C2 H2 113.8 . . ?
 C2 C3 H3A 108.8 . . ?
 C2 C3 H3B 108.8 . . ?
 C2 C3 C4 113.9(5) . . ?
 H3A C3 H3B 107.7 . . ?
 C4 C3 H3A 108.8 . . ?
 C4 C3 H3B 108.8 . . ?
 C3 C4 H4A 108.7 . . ?
 C3 C4 H4B 108.7 . . ?
 H4A C4 H4B 107.6 . . ?
 C5 C4 C3 114.3(4) . . ?
 C5 C4 H4A 108.7 . . ?
 C5 C4 H4B 108.7 . . ?
 Ir1 C5 H5 113.7 . . ?
 C4 C5 Ir1 111.8(4) . . ?
 C4 C5 H5 113.7 . . ?
 C6 C5 Ir1 70.9(3) . . ?
 C6 C5 C4 125.5(5) . . ?
 C6 C5 H5 113.7 . . ?
 Ir1 C6 H6 112.8 . . ?
 C5 C6 Ir1 72.9(3) . . ?
 C5 C6 H6 112.8 . . ?
 C5 C6 C7 127.8(5) . . ?
 C7 C6 Ir1 110.4(4) . . ?
 C7 C6 H6 112.8 . . ?
 C6 C7 H7A 109.1 . . ?
 C6 C7 H7B 109.1 . . ?
 C6 C7 C8 112.3(5) . . ?
 H7A C7 H7B 107.9 . . ?
 C8 C7 H7A 109.1 . . ?
 C8 C7 H7B 109.1 . . ?
 C1 C8 H8A 109.7 . . ?
 C1 C8 H8B 109.7 . . ?
 C7 C8 C1 110.0(4) . . ?
 C7 C8 H8A 109.7 . . ?
 C7 C8 H8B 109.7 . . ?
 H8A C8 H8B 108.2 . . ?
 C10 C9 P1 122.3(4) . . ?
 C14 C9 P1 118.5(4) . . ?
 C14 C9 C10 119.1(5) . . ?
 C9 C10 H10 119.5 . . ?
 C11 C10 C9 121.0(5) . . ?
 C11 C10 H10 119.5 . . ?
 C10 C11 C12 119.3(5) . . ?
 C10 C11 C15 120.6(5) . . ?
 C12 C11 C15 120.0(5) . . ?
 C11 C12 H12 119.8 . . ?
 C13 C12 C11 120.5(5) . . ?
 C13 C12 H12 119.8 . . ?
 C12 C13 C14 119.9(5) . . ?
 C12 C13 C16 120.8(5) . . ?
 C14 C13 C16 119.3(5) . . ?
 C9 C14 C13 120.2(5) . . ?
 C9 C14 H14 119.9 . . ?
 C13 C14 H14 119.9 . . ?
 C11 C15 H15A 109.5 . . ?
 C11 C15 H15B 109.5 . . ?
 C11 C15 H15C 109.5 . . ?
 H15A C15 H15B 109.5 . . ?
 H15A C15 H15C 109.5 . . ?
 H15B C15 H15C 109.5 . . ?
 F1 C16 F2 107.2(6) . . ?
 F1 C16 F3 106.6(6) . . ?
 F1 C16 C13 113.5(6) . . ?
 F2 C16 F3 104.4(6) . . ?
 F2 C16 C13 112.6(5) . . ?
 F3 C16 C13 111.9(5) . . ?
 C18 C17 P1 120.5(4) . . ?
 C22 C17 P1 120.4(4) . . ?
 C22 C17 C18 119.1(5) . . ?
 C17 C18 H18 119.1 . . ?
 C19 C18 C17 121.7(5) . . ?
 C19 C18 H18 119.1 . . ?
 C18 C19 C20 118.4(5) . . ?
 C18 C19 C23 121.0(5) . . ?
 C20 C19 C23 120.6(5) . . ?
 C19 C20 H20 119.6 . . ?
 C21 C20 C19 120.8(5) . . ?
 C21 C20 H20 119.6 . . ?
 C20 C21 C22 120.1(5) . . ?
 C20 C21 C24 119.4(5) . . ?
 C22 C21 C24 120.5(5) . . ?
 C17 C22 C21 119.9(5) . . ?
 C17 C22 H22 120.0 . . ?
 C21 C22 H22 120.0 . . ?
 C19 C23 H23A 109.5 . . ?
 C19 C23 H23B 109.5 . . ?
 C19 C23 H23C 109.5 . . ?
 H23A C23 H23B 109.5 . . ?
 H23A C23 H23C 109.5 . . ?
 H23B C23 H23C 109.5 . . ?
 F4 C24 C21 111.4(7) . . ?
 F5 C24 F4 106.0(7) . . ?
 F5 C24 F6 108.7(7) . . ?
 F5 C24 C21 113.8(5) . . ?
 F6 C24 F4 104.3(6) . . ?
 F6 C24 C21 112.1(6) . . ?
 C26 C25 P1 121.9(4) . . ?
 C30 C25 P1 119.7(4) . . ?
 C30 C25 C26 118.4(5) . . ?
 C25 C26 H26 119.5 . . ?
 C25 C26 C27 121.0(5) . . ?
 C27 C26 H26 119.5 . . ?
 C26 C27 C31 120.5(5) . . ?
 C28 C27 C26 119.1(5) . . ?
 C28 C27 C31 120.4(5) . . ?
 C27 C28 H28 119.8 . . ?
 C29 C28 C27 120.5(5) . . ?
 C29 C28 H28 119.8 . . ?
 C28 C29 C30 120.4(5) . . ?
 C28 C29 C32 120.5(5) . . ?
 C30 C29 C32 119.1(5) . . ?
 C25 C30 H30 119.7 . . ?
 C29 C30 C25 120.6(5) . . ?
 C29 C30 H30 119.7 . . ?
 F7B C31 F8B 114.8(13) . . ?
 F7B C31 F9B 122.2(15) . . ?
 F7B C31 C27 112.0(10) . . ?
 F8B C31 C27 100.2(9) . . ?
 F9B C31 F8B 98.9(13) . . ?
 F9B C31 C27 106.0(9) . . ?
 C27 C31 H31A 109.5 . . ?
 C27 C31 H31B 109.5 . . ?
 C27 C31 H31C 109.5 . . ?
 H31A C31 H31B 109.5 . . ?
 H31A C31 H31C 109.5 . . ?
 H31B C31 H31C 109.5 . . ?
 F7 C32 F8 105.8(6) . . ?
 F7 C32 C29 109.3(6) . . ?
 F8 C32 C29 111.3(6) . . ?
 F9 C32 F7 108.6(7) . . ?
 F9 C32 F8 109.5(7) . . ?
 F9 C32 C29 112.2(6) . . ?
 C29 C32 H32A 109.5 . . ?
 C29 C32 H32B 109.5 . . ?
 C29 C32 H32C 109.5 . . ?
 H32A C32 H32B 109.5 . . ?
 H32A C32 H32C 109.5 . . ?
 H32B C32 H32C 109.5 . . ?
 C34 C33 P2 120.3(4) . . ?
 C34 C33 C38 119.2(5) . . ?
 C38 C33 P2 120.5(4) . . ?
 C33 C34 H34 119.1 . . ?
 C33 C34 C35 121.8(5) . . ?
 C35 C34 H34 119.1 . . ?
 C34 C35 C36 118.5(5) . . ?
 C34 C35 C39 119.6(6) . . ?
 C36 C35 C39 121.8(5) . . ?
 C35 C36 H36 120.0 . . ?
 C37 C36 C35 120.1(5) . . ?
 C37 C36 H36 120.0 . . ?
 C36 C37 C38 120.9(5) . . ?
 C36 C37 C40 120.6(5) . . ?
 C38 C37 C40 118.5(6) . . ?
 C33 C38 H38 120.3 . . ?
 C37 C38 C33 119.4(5) . . ?
 C37 C38 H38 120.3 . . ?
 C35 C39 H39A 109.5 . . ?
 C35 C39 H39B 109.5 . . ?
 C35 C39 H39C 109.5 . . ?
 H39A C39 H39B 109.5 . . ?
 H39A C39 H39C 109.5 . . ?
 H39B C39 H39C 109.5 . . ?
 F10 C40 F12 104.0(6) . . ?
 F10 C40 C37 112.4(5) . . ?
 F11 C40 F10 106.2(5) . . ?
 F11 C40 F12 106.7(5) . . ?
 F11 C40 C37 114.0(6) . . ?
 F12 C40 C37 112.8(5) . . ?
 C42 C41 P2 123.9(4) . . ?
 C46 C41 P2 116.5(4) . . ?
 C46 C41 C42 119.5(5) . . ?
 C41 C42 H42 120.0 . . ?
 C43 C42 C41 120.0(5) . . ?
 C43 C42 H42 120.0 . . ?
 C42 C43 C47 119.8(6) . . ?
 C44 C43 C42 119.5(6) . . ?
 C44 C43 C47 120.6(6) . . ?
 C43 C44 H44 119.3 . . ?
 C45 C44 C43 121.3(6) . . ?
 C45 C44 H44 119.3 . . ?
 C44 C45 C46 119.1(6) . . ?
 C44 C45 C48 120.0(6) . . ?
 C46 C45 C48 120.8(6) . . ?
 C41 C46 H46 119.7 . . ?
 C45 C46 C41 120.5(5) . . ?
 C45 C46 H46 119.7 . . ?
 F13B C47 F15B 101.0(8) . . ?
 F13B C47 C43 106.7(7) . . ?
 F14B C47 F13B 115.4(10) . . ?
 F14B C47 F15B 113.8(10) . . ?
 F14B C47 C43 113.6(7) . . ?
 F15B C47 C43 105.0(7) . . ?
 C43 C47 H47A 109.5 . . ?
 C43 C47 H47B 109.5 . . ?
 C43 C47 H47C 109.5 . . ?
 H47A C47 H47B 109.5 . . ?
 H47A C47 H47C 109.5 . . ?
 H47B C47 H47C 109.5 . . ?
 F13 C48 C45 108.0(6) . . ?
 F14 C48 F13 99.8(7) . . ?
 F14 C48 C45 106.4(6) . . ?
 F15 C48 F13 112.9(8) . . ?
 F15 C48 F14 114.9(9) . . ?
 F15 C48 C45 113.8(7) . . ?
 C45 C48 H48A 109.5 . . ?
 C45 C48 H48B 109.5 . . ?
 C45 C48 H48C 109.5 . . ?
 H48A C48 H48B 109.5 . . ?
 H48A C48 H48C 109.5 . . ?
 H48B C48 H48C 109.5 . . ?
 C50 C49 P2 122.9(4) . . ?
 C54 C49 P2 116.9(4) . . ?
 C54 C49 C50 120.1(5) . . ?
 C49 C50 H50 120.3 . . ?
 C49 C50 C51 119.5(6) . . ?
 C51 C50 H50 120.3 . . ?
 C50 C51 C55 120.0(7) . . ?
 C52 C51 C50 119.8(6) . . ?
 C52 C51 C55 120.2(6) . . ?
 C51 C52 H52 119.7 . . ?
 C53 C52 C51 120.7(6) . . ?
 C53 C52 H52 119.7 . . ?
 C52 C53 C54 119.3(6) . . ?
 C52 C53 C56 122.0(6) . . ?
 C54 C53 C56 118.6(6) . . ?
 C49 C54 C53 120.5(6) . . ?
 C49 C54 H54 119.7 . . ?
 C53 C54 H54 119.7 . . ?
 F16B C55 F18B 91.1(12) . . ?
 F16B C55 C51 120.6(8) . . ?
 F17B C55 F16B 109.1(10) . . ?
 F17B C55 F18B 92.7(11) . . ?
 F17B C55 C51 122.5(10) . . ?
 C51 C55 F18B 112.4(7) . . ?
 C51 C55 H55A 109.5 . . ?
 C51 C55 H55B 109.5 . . ?
 C51 C55 H55C 109.5 . . ?
 H55A C55 H55B 109.5 . . ?
 H55A C55 H55C 109.5 . . ?
 H55B C55 H55C 109.5 . . ?
 F16 C56 C53 112.8(5) . . ?
 F17 C56 F16 100.2(7) . . ?
 F17 C56 C53 112.1(6) . . ?
 F18 C56 F16 105.6(6) . . ?
 F18 C56 F17 106.4(6) . . ?
 F18 C56 C53 118.0(7) . . ?
 C53 C56 H56A 109.5 . . ?
 C53 C56 H56B 109.5 . . ?
 C53 C56 H56C 109.5 . . ?
 H56A C56 H56B 109.5 . . ?
 H56A C56 H56C 109.5 . . ?
 H56B C56 H56C 109.5 . . ?
 C58 C57 B1 121.4(5) . . ?
 C62 C57 C58 115.7(5) . . ?
 C62 C57 B1 122.7(5) . . ?
 C57 C58 H58 119.1 . . ?
 C59 C58 C57 121.8(5) . . ?
 C59 C58 H58 119.1 . . ?
 C58 C59 C63 120.3(6) . . ?
 C60 C59 C58 120.9(5) . . ?
 C60 C59 C63 118.8(5) . . ?
 C59 C60 H60 120.9 . . ?
 C61 C60 C59 118.1(5) . . ?
 C61 C60 H60 120.9 . . ?
 C60 C61 C62 120.8(5) . . ?
 C60 C61 C64 119.4(5) . . ?
 C62 C61 C64 119.7(5) . . ?
 C57 C62 H62 118.7 . . ?
 C61 C62 C57 122.6(5) . . ?
 C61 C62 H62 118.7 . . ?
 F19 C63 F21 105.9(6) . . ?
 F19 C63 C59 113.5(5) . . ?
 F20 C63 F19 107.4(6) . . ?
 F20 C63 F21 104.7(5) . . ?
 F20 C63 C59 112.4(5) . . ?
 F21 C63 C59 112.4(5) . . ?
 F22 C64 F24 105.8(5) . . ?
 F22 C64 C61 112.8(5) . . ?
 F23 C64 F22 105.6(5) . . ?
 F23 C64 F24 105.3(5) . . ?
 F23 C64 C61 113.9(5) . . ?
 F24 C64 C61 112.7(5) . . ?
 C66 C65 B1 123.3(6) . . ?
 C70 C65 C66 116.2(7) . . ?
 C70 C65 B1 120.4(6) . . ?
 C65 C66 H66 117.8 . . ?
 C67 C66 C65 124.5(9) . . ?
 C67 C66 H66 117.8 . . ?
 C66 C67 C71 118.2(10) . . ?
 C68 C67 C66 119.4(9) . . ?
 C68 C67 C71 122.3(9) . . ?
 C67 C68 H68 120.1 . . ?
 C67 C68 C69 119.9(8) . . ?
 C69 C68 H68 120.1 . . ?
 C68 C69 C72 123.7(10) . . ?
 C70 C69 C68 119.7(9) . . ?
 C70 C69 C72 116.6(11) . . ?
 C65 C70 C69 120.3(9) . . ?
 C65 C70 H70 119.8 . . ?
 C69 C70 H70 119.8 . . ?
 F25 C71 C67 111.2(7) . . ?
 F26 C71 F25 106.0(12) . . ?
 F26 C71 F27 106.2(7) . . ?
 F26 C71 C67 114.2(7) . . ?
 F27 C71 F25 107.9(9) . . ?
 F27 C71 C67 111.0(11) . . ?
 F28 C72 C69 112.4(7) . . ?
 F29 C72 F28 103.2(14) . . ?
 F29 C72 C69 115.0(8) . . ?
 F30 C72 F28 104.2(8) . . ?
 F30 C72 F29 105.7(9) . . ?
 F30 C72 C69 115.2(14) . . ?
 C74 C73 C78 115.8(5) . . ?
 C74 C73 B1 123.9(5) . . ?
 C78 C73 B1 120.1(5) . . ?
 C73 C74 H74 119.1 . . ?
 C73 C74 C75 121.8(5) . . ?
 C75 C74 H74 119.1 . . ?
 C74 C75 C79 119.9(6) . . ?
 C76 C75 C74 120.9(5) . . ?
 C76 C75 C79 119.2(5) . . ?
 C75 C76 H76 120.9 . . ?
 C75 C76 C77 118.3(5) . . ?
 C77 C76 H76 120.9 . . ?
 C76 C77 C80 118.8(5) . . ?
 C78 C77 C76 120.7(5) . . ?
 C78 C77 C80 120.5(5) . . ?
 C73 C78 H78 118.8 . . ?
 C77 C78 C73 122.4(5) . . ?
 C77 C78 H78 118.8 . . ?
 F31 C79 F32 102.9(9) . . ?
 F31 C79 F33 112.7(11) . . ?
 F31 C79 C75 114.2(6) . . ?
 F31B C79 F32B 101.7(12) . . ?
 F31B C79 F33B 113.5(15) . . ?
 F31B C79 C75 116.6(8) . . ?
 F32 C79 C75 111.2(6) . . ?
 F32B C79 C75 112.4(7) . . ?
 F33 C79 F32 102.0(8) . . ?
 F33 C79 C75 112.7(8) . . ?
 F33B C79 F32B 96.3(12) . . ?
 F33B C79 C75 113.8(10) . . ?
 F34 C80 C77 112.8(6) . . ?
 F35 C80 F34 106.2(6) . . ?
 F35 C80 F36 105.4(6) . . ?
 F35 C80 C77 114.2(5) . . ?
 F36 C80 F34 104.4(6) . . ?
 F36 C80 C77 112.9(5) . . ?
 C82 C81 C86 115.4(5) . . ?
 C82 C81 B1 125.6(5) . . ?
 C86 C81 B1 118.8(5) . . ?
 C81 C82 H82 118.8 . . ?
 C81 C82 C83 122.4(6) . . ?
 C83 C82 H82 118.8 . . ?
 C82 C83 C87 120.7(6) . . ?
 C84 C83 C82 120.6(6) . . ?
 C84 C83 C87 118.7(6) . . ?
 C83 C84 H84 120.9 . . ?
 C85 C84 C83 118.1(6) . . ?
 C85 C84 H84 120.9 . . ?
 C84 C85 C86 120.8(6) . . ?
 C84 C85 C88 121.5(6) . . ?
 C86 C85 C88 117.6(7) . . ?
 C81 C86 H86 118.8 . . ?
 C85 C86 C81 122.5(6) . . ?
 C85 C86 H86 118.8 . . ?
 F37 C87 F38 100.0(9) . . ?
 F37 C87 C83 115.4(7) . . ?
 F37B C87 F38B 118.4(16) . . ?
 F37B C87 F39B 100.0(13) . . ?
 F37B C87 C83 117.0(10) . . ?
 F38 C87 C83 110.6(7) . . ?
 F38B C87 F39B 100.1(12) . . ?
 F38B C87 C83 113.0(10) . . ?
 F39 C87 F37 110.7(11) . . ?
 F39 C87 F38 101.5(9) . . ?
 F39 C87 C83 116.4(9) . . ?
 C83 C87 F39B 104.5(9) . . ?
 F40 C88 F42 106.3(5) . . ?
 F40 C88 C85 113.0(7) . . ?
 F41 C88 F40 106.5(5) . . ?
 F41 C88 F42 106.6(7) . . ?
 F41 C88 C85 111.9(5) . . ?
 F42 C88 C85 112.1(5) . . ?
 C57 B1 C73 111.0(5) . . ?
 C65 B1 C57 106.3(5) . . ?
 C65 B1 C73 112.7(5) . . ?
 C65 B1 C81 111.1(5) . . ?
 C81 B1 C57 113.2(5) . . ?
 C81 B1 C73 102.7(4) . . ?

_olex2_date_sample_data_collection  2018-12-05
_olex2_exptl_crystal_mounting_method  'mounted in a polyimide loop'
_olex2_submission_special_instructions  'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max  1.197
_oxdiff_exptl_absorpt_empirical_full_min  0.835

data_1f
_audit_creation_date              2017-08-15
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5375)
;
_shelx_SHELXL_version_number      '2014/7'
_publ_contact_author_address      ?
_publ_contact_author_email        ?
_publ_contact_author_id_orcid     ?
_publ_contact_author_name         ''
_publ_contact_author_phone        ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common             ?
_chemical_name_systematic         ?
_chemical_formula_moiety          'C56 H30 F36 Ir P2, C H2 Cl2, C32 H12 B F24'
_chemical_formula_sum             'C89 H44 B Cl2 F60 Ir P2'
_chemical_formula_weight          2589.09
_chemical_melting_point           ?
_chemical_oxdiff_formula          C89H44BCl2F60IrP2
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'B' 'B' 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'F' 'F' 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Ir' 'Ir' -1.4442 7.9887
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system       'monoclinic'
_space_group_IT_number            14
_space_group_name_H-M_alt         'P 1 21/c 1'
_space_group_name_Hall            '-P 2ybc'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y-1/2, z-1/2'

_cell_length_a                    18.33896(13)
_cell_length_b                    13.16861(12)
_cell_length_c                    38.4041(3)
_cell_angle_alpha                 90
_cell_angle_beta                  91.6412(6)
_cell_angle_gamma                 90
_cell_volume                      9270.74(12)
_cell_formula_units_Z             4
_cell_measurement_reflns_used     51152
_cell_measurement_temperature     100.0(3)
_cell_measurement_theta_max       30.1510
_cell_measurement_theta_min       3.1430
_shelx_estimated_absorpt_T_max    0.920
_shelx_estimated_absorpt_T_min    0.633
_exptl_absorpt_coefficient_mu     1.701
_exptl_absorpt_correction_T_max   1.000
_exptl_absorpt_correction_T_min   0.540
_exptl_absorpt_correction_type    gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details    ?
_exptl_crystal_colour             red
_exptl_crystal_colour_primary     red
_exptl_crystal_density_diffrn     1.855
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_description        block
_exptl_crystal_F_000              5056
loop_
  _exptl_crystal_face_index_h
  _exptl_crystal_face_index_k
  _exptl_crystal_face_index_l
  _exptl_crystal_face_perp_dist
 -20 11 -15 0.1177
 2 18 6 0.1141
 24 -1 21 0.0680
 11 -17 6 0.1299
 -16 -13 -17 0.1607
 -23 -2 -21 0.1114
 -9 0 52 0.0292
 4 -1 -53 0.0010

_exptl_crystal_recrystallization_method
'from a saturated dichloromethane solution'
_exptl_crystal_size_max           0.296
_exptl_crystal_size_mid           0.195
_exptl_crystal_size_min           0.05
loop_
  _exptl_oxdiff_crystal_face_indexfrac_h
  _exptl_oxdiff_crystal_face_indexfrac_k
  _exptl_oxdiff_crystal_face_indexfrac_l
  _exptl_oxdiff_crystal_face_x
  _exptl_oxdiff_crystal_face_y
  _exptl_oxdiff_crystal_face_z
 -20.0000 11.0000 -15.0015 0.0367 -0.4256 0.9250
 2.0000 18.0000 5.9998 -0.0481 0.5798 0.7879
 24.0000 -1.0000 21.0016 -0.0704 0.8549 -0.5479
 11.0000 -17.0000 6.0010 0.0107 -0.0711 -1.0143
 -16.0000 -13.0000 -17.0008 0.0823 -0.9525 -0.2652
 -23.0000 -2.0000 -21.0015 0.0715 -0.9040 0.3892
 -9.0000 -0.0001 52.0000 0.9954 0.1835 0.0285
 3.8000 -0.9999 -53.2003 -0.9186 -0.3718 0.0245

_exptl_transmission_factor_max    ?
_exptl_transmission_factor_min    ?
_diffrn_reflns_av_R_equivalents   0.0450
_diffrn_reflns_av_unetI/netI      0.0354
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.899
_diffrn_reflns_limit_h_max        25
_diffrn_reflns_limit_h_min        -26
_diffrn_reflns_limit_k_max        17
_diffrn_reflns_limit_k_min        -18
_diffrn_reflns_limit_l_max        52
_diffrn_reflns_limit_l_min        -50
_diffrn_reflns_number             142463
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.899
_diffrn_reflns_theta_full         25.242
_diffrn_reflns_theta_max          30.419
_diffrn_reflns_theta_min          2.875
_diffrn_ambient_environment       N~2~
_diffrn_ambient_temperature       100.0(3)
_diffrn_detector                  'CCD plate'
_diffrn_detector_area_resol_mean  16.3012
_diffrn_detector_type             EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω      1.00  85.00   0.30    7.00    --   18.18  57.00 120.00  280
  2  ω      1.00  85.00   0.30    7.00    --   18.18  57.00-150.00  280
  3  ω    -88.00  50.00   0.30    7.00    --  -18.49   0.00-150.00  460
  4  ω    -35.00  49.00   0.30    7.00    --  -18.49  57.00-150.00  280
  5  ω     -9.00  68.10   0.30    7.00    --   18.18  77.00   0.00  257
  6  ω    -49.00  44.00   0.30    7.00    --   18.18 -77.00   0.00  310
  7  ω     34.00  91.00   0.30    7.00    --   18.18-178.00   0.00  190
  8  ω    -86.00 -60.80   0.30    7.00    --  -18.33 -57.00-150.00   84
  9  ω    -67.00 -18.10   0.30    7.00    --  -18.33 117.00  71.00  163
;
_diffrn_measurement_device        'four-circle diffractometer'
_diffrn_measurement_device_type   'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method        'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11       -0.0173161000
_diffrn_orient_matrix_UB_12       -0.0061324000
_diffrn_orient_matrix_UB_13       0.0161453000
_diffrn_orient_matrix_UB_21       0.0291985000
_diffrn_orient_matrix_UB_22       0.0261056000
_diffrn_orient_matrix_UB_23       0.0085828000
_diffrn_orient_matrix_UB_31       -0.0185535000
_diffrn_orient_matrix_UB_32       0.0467211000
_diffrn_orient_matrix_UB_33       -0.0026635000
_diffrn_radiation_monochromator   mirror
_diffrn_radiation_probe           x-ray
_diffrn_radiation_type            MoK\a
_diffrn_radiation_wavelength      0.71073
_diffrn_source                    'micro-focus sealed X-ray tube'
_diffrn_source_type               'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_full     .
_reflns_Friedel_fraction_max      .
_reflns_number_gt                 22892
_reflns_number_total              25251
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric  1
_reflns_odcompleteness_theta      27.42
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression      'I > 2σ(I)'
_computing_cell_refinement        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction         'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics     'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material   'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement   'ShelXL (Sheldrick, 2015)'
_computing_structure_solution     'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max          1.199
_refine_diff_density_min          -1.525
_refine_diff_density_rms          0.100
_refine_ls_extinction_coef        .
_refine_ls_extinction_method      none
_refine_ls_goodness_of_fit_ref    1.103
_refine_ls_hydrogen_treatment     constr
_refine_ls_matrix_type            full
_refine_ls_number_parameters      1542
_refine_ls_number_reflns          25251
_refine_ls_number_restraints      544
_refine_ls_R_factor_all           0.0473
_refine_ls_R_factor_gt            0.0409
_refine_ls_restrained_S_all       1.117
_refine_ls_shift/su_max           0.005
_refine_ls_shift/su_mean          0.000
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0210P)²+24.6040P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme       calc
_refine_ls_wR_factor_gt           0.0827
_refine_ls_wR_factor_ref          0.0852
_refine_special_details
'Disorder in CF3 and aryl substituents was modeled with appropriate similiarity restraints.'
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 F34B-C56B \\sim F34-C56 \\sim F35B-C56B \\sim F35-C56 \\sim F36B-C56B \\sim
F36-C56
 with sigma of 0.02
 F33B-C55B \\sim F31B-C55B \\sim F32B-C55B \\sim F32-C55 \\sim F33-C55 \\sim
F31-C55
 with sigma of 0.02
 C55-C51 \\sim C55B-C51
 with sigma of 0.02
 C54B-C53B \\sim C52B-C53B \\sim C52B-C51B \\sim C50B-C51B \\sim C51-C50 \\sim
C52-C51 \\sim C52-C53 ~
 C53-C54 \\sim C49-C54B \\sim C49-C54 \\sim C49-C50 \\sim C49-C50B
 with sigma of 0.02
 C55-C51 \\sim C51B-C55B \\sim C53B-C56B \\sim C56-C53
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
F31 \\sim F31B \\sim F32 \\sim F32B \\sim F33 \\sim F33B \\sim F34 \\sim F34B
\\sim F35 \\sim F35B \\sim F36 \\sim F36B \\sim C49 \\sim C50 \\sim C50B \\sim
C51 \\sim C51B \\sim C52 \\sim C52B \\sim C53 \\sim C53B \\sim C54 \\sim C54B
\\sim C55 \\sim C55B \\sim C56 \\sim C56B: within 1.7A with sigma of 0.008 and
sigma for terminal atoms of 0.016
F16 \\sim F16B \\sim F17 \\sim F17B \\sim F18 \\sim F18B \\sim C32: within 2A
with sigma of 0.02 and sigma for terminal atoms of 0.04
4. Others
 Sof(F16B)=Sof(F17B)=Sof(F18B)=1-FVAR(1)
 Sof(F16)=Sof(F17)=Sof(F18)=FVAR(1)
 Sof(F31)=Sof(F32)=Sof(F33)=Sof(F34)=Sof(F35)=Sof(F36)=Sof(C50)=Sof(H50)=
 Sof(C51)=Sof(C52)=Sof(H52)=Sof(C53)=Sof(C54)=Sof(H54)=Sof(C55)=Sof(C56)=1-
 FVAR(2)
 Sof(F31B)=Sof(F32B)=Sof(F33B)=Sof(F34B)=Sof(F35B)=Sof(F36B)=Sof(C50B)=
 Sof(H50B)=Sof(C51B)=Sof(C52B)=Sof(H52B)=Sof(C53B)=Sof(C54B)=Sof(H54B)=
 Sof(C55B)=Sof(C56B)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C6(H6)
5.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C7(H7A,H7B), C8(H8A,H8B), C89(H89A,H89B)
5.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C12(H12), C14(H14), C18(H18), C20(H20), C22(H22), C26(H26),
 C28(H28), C30(H30), C34(H34), C36(H36), C38(H38), C42(H42), C44(H44), C46(H46),
  C50(H50), C50B(H50B), C52(H52), C52B(H52B), C54(H54), C54B(H54B), C58(H58),
 C60(H60), C62(H62), C66(H66), C68(H68), C70(H70), C74(H74), C76(H76), C78(H78),
  C82(H82), C84(H84), C86(H86)
;
_atom_sites_solution_hydrogens    geom
_atom_sites_solution_primary      dual
_atom_sites_solution_secondary    ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 Ir1 Ir 0.23385(2) 0.52654(2) 0.39849(2) 0.01164(3) Uani 1 1 d . . . . .
 P1 P 0.30021(4) 0.37836(6) 0.39302(2) 0.01289(13) Uani 1 1 d . . . . .
 P2 P 0.23713(4) 0.57961(6) 0.34103(2) 0.01438(14) Uani 1 1 d . . . . .
 F1 F 0.28008(11) 0.16414(18) 0.51116(5) 0.0378(5) Uani 1 1 d . . . . .
 F2 F 0.38531(12) 0.16126(17) 0.53712(5) 0.0372(5) Uani 1 1 d . . . . .
 F3 F 0.31671(16) 0.29003(19) 0.54320(6) 0.0513(7) Uani 1 1 d . . . . .
 F4 F 0.55408(14) 0.4886(2) 0.45376(9) 0.0644(9) Uani 1 1 d . . . . .
 F5 F 0.59329(13) 0.3401(2) 0.45041(11) 0.0862(13) Uani 1 1 d . . . . .
 F6 F 0.57271(16) 0.4064(3) 0.49925(8) 0.0894(13) Uani 1 1 d . . . . .
 F7 F 0.28915(12) -0.03613(16) 0.40778(6) 0.0411(5) Uani 1 1 d . . . . .
 F8 F 0.28555(19) -0.02715(19) 0.35227(7) 0.0696(10) Uani 1 1 d . . . . .
 F9 F 0.19435(14) -0.08536(16) 0.37945(7) 0.0468(6) Uani 1 1 d . . . . .
 F10 F 0.02256(12) 0.2150(3) 0.33393(6) 0.0639(9) Uani 1 1 d . . . . .
 F11 F -0.00555(11) 0.1646(2) 0.38458(7) 0.0492(6) Uani 1 1 d . . . . .
 F12 F 0.01667(11) 0.32140(19) 0.37578(7) 0.0427(6) Uani 1 1 d . . . . .
 F13 F 0.52944(12) 0.58437(19) 0.35267(6) 0.0423(6) Uani 1 1 d . . . . .
 F14 F 0.47569(12) 0.61420(17) 0.30364(6) 0.0404(5) Uani 1 1 d . . . . .
 F15 F 0.57083(11) 0.51974(19) 0.30577(6) 0.0431(6) Uani 1 1 d . . . . .
 F16 F 0.4715(5) 0.1442(6) 0.2880(2) 0.069(3) Uani 0.517(11) 1 d . U P A 1
 F16B F 0.4773(5) 0.1956(9) 0.2653(4) 0.100(5) Uani 0.483(11) 1 d . U P A 2
 F17 F 0.4256(7) 0.2361(5) 0.24953(14) 0.074(3) Uani 0.517(11) 1 d . U P A 1
 F17B F 0.3664(6) 0.1947(7) 0.2615(2) 0.075(4) Uani 0.483(11) 1 d . U P A 2
 F18 F 0.3570(4) 0.1525(7) 0.2812(3) 0.078(4) Uani 0.517(11) 1 d . U P A 1
 F18B F 0.4175(8) 0.1130(4) 0.30120(16) 0.081(4) Uani 0.483(11) 1 d . U P A 2
 F19 F 0.45560(14) 0.72416(19) 0.41674(6) 0.0490(7) Uani 1 1 d . . . . .
 F20 F 0.43870(13) 0.88295(19) 0.40881(6) 0.0433(6) Uani 1 1 d . . . . .
 F21 F 0.52480(11) 0.8085(2) 0.38315(6) 0.0479(6) Uani 1 1 d . . . . .
 F22 F 0.42802(13) 0.92550(18) 0.26868(6) 0.0415(5) Uani 1 1 d . . . . .
 F23 F 0.31154(13) 0.9314(2) 0.26606(6) 0.0503(7) Uani 1 1 d . . . . .
 F24 F 0.36757(17) 0.80768(18) 0.24301(5) 0.0526(7) Uani 1 1 d . . . . .
 F25 F 0.3855(3) 0.5786(3) 0.22473(9) 0.127(2) Uani 1 1 d . . . . .
 F26 F 0.32704(14) 0.4855(2) 0.18972(6) 0.0568(7) Uani 1 1 d . . . . .
 F27 F 0.41490(14) 0.4250(3) 0.21800(7) 0.0799(11) Uani 1 1 d . . . . .
 F28 F 0.18990(17) 0.1938(2) 0.24146(7) 0.0666(9) Uani 1 1 d . . . . .
 F29 F 0.10668(12) 0.2667(2) 0.27029(7) 0.0535(7) Uani 1 1 d . . . . .
 F30 F 0.19194(14) 0.18699(18) 0.29707(7) 0.0486(6) Uani 1 1 d . . . . .
 F31 F 0.1130(3) 0.8931(5) 0.26534(14) 0.081(2) Uani 0.566(4) 1 d D U P B 2
 F31B F 0.1314(6) 0.9448(7) 0.2968(3) 0.107(3) Uani 0.434(4) 1 d D U P B 1
 F32 F 0.0941(4) 0.9374(4) 0.31629(17) 0.0608(15) Uani 0.566(4) 1 d D U P B 2
 F32B F 0.0465(7) 0.9478(6) 0.3275(2) 0.090(3) Uani 0.434(4) 1 d D U P B 1
 F33 F -0.0012(4) 0.8948(6) 0.2824(2) 0.0657(19) Uani 0.566(4) 1 d D U P B 2
 F33B F 0.0251(6) 0.9300(7) 0.2775(3) 0.066(2) Uani 0.434(4) 1 d D U P B 1
 F34 F -0.0933(3) 0.5468(4) 0.28636(18) 0.0708(17) Uani 0.566(4) 1 d D U P B 2
 F34B F -0.0558(3) 0.5657(4) 0.26108(12) 0.0280(11) Uani 0.434(4) 1 d D U P B
 1
 F35 F -0.0674(3) 0.5066(5) 0.33922(15) 0.0738(18) Uani 0.566(4) 1 d D U P B 2
 F35B F -0.0938(3) 0.5865(5) 0.31212(15) 0.0464(15) Uani 0.434(4) 1 d D U P B
 1
 F36 F -0.0197(6) 0.4269(5) 0.2975(3) 0.0427(17) Uani 0.566(4) 1 d D U P B 2
 F36B F -0.0230(7) 0.4620(7) 0.3020(3) 0.043(2) Uani 0.434(4) 1 d D U P B 1
 C1 C 0.20947(15) 0.4854(2) 0.45400(7) 0.0149(5) Uani 1 1 d . . . . .
 H1 H 0.2198 0.4143 0.4599 0.018 Uiso 1 1 calc R . . . .
 C2 C 0.27084(16) 0.5462(2) 0.45339(7) 0.0159(5) Uani 1 1 d . . . . .
 H2 H 0.3162 0.5101 0.4594 0.019 Uiso 1 1 calc R . . . .
 C3 C 0.27397(17) 0.6582(2) 0.46128(8) 0.0218(6) Uani 1 1 d . . . . .
 H3A H 0.3192 0.6852 0.4527 0.026 Uiso 1 1 calc R . . . .
 H3B H 0.2748 0.6672 0.4864 0.026 Uiso 1 1 calc R . . . .
 C4 C 0.21056(19) 0.7196(2) 0.44548(8) 0.0236(6) Uani 1 1 d . . . . .
 H4A H 0.1706 0.7194 0.4615 0.028 Uiso 1 1 calc R . . . .
 H4B H 0.2261 0.7894 0.4425 0.028 Uiso 1 1 calc R . . . .
 C5 C 0.18337(16) 0.6781(2) 0.41044(7) 0.0183(6) Uani 1 1 d . . . . .
 H5 H 0.1862 0.7272 0.3913 0.022 Uiso 1 1 calc R . . . .
 C6 C 0.12869(15) 0.6066(2) 0.40563(7) 0.0173(6) Uani 1 1 d . . . . .
 H6 H 0.1002 0.6158 0.3839 0.021 Uiso 1 1 calc R . . . .
 C7 C 0.08733(16) 0.5526(2) 0.43341(8) 0.0202(6) Uani 1 1 d . . . . .
 H7A H 0.0646 0.4925 0.4234 0.024 Uiso 1 1 calc R . . . .
 H7B H 0.0488 0.5968 0.4413 0.024 Uiso 1 1 calc R . . . .
 C8 C 0.13509(16) 0.5212(2) 0.46474(7) 0.0193(6) Uani 1 1 d . . . . .
 H8A H 0.1408 0.5785 0.4804 0.023 Uiso 1 1 calc R . . . .
 H8B H 0.1111 0.4671 0.4772 0.023 Uiso 1 1 calc R . . . .
 C9 C 0.35797(15) 0.3407(2) 0.43088(7) 0.0154(5) Uani 1 1 d . . . . .
 C10 C 0.32872(16) 0.2875(2) 0.45864(7) 0.0174(6) Uani 1 1 d . . . . .
 H10 H 0.2813 0.2628 0.4569 0.021 Uiso 1 1 calc R . . . .
 C11 C 0.37069(17) 0.2715(2) 0.48909(7) 0.0193(6) Uani 1 1 d . . . . .
 C12 C 0.44179(17) 0.3070(2) 0.49220(8) 0.0216(6) Uani 1 1 d . . . . .
 H12 H 0.4692 0.2969 0.5127 0.026 Uiso 1 1 calc R . . . .
 C13 C 0.47122(16) 0.3578(2) 0.46429(8) 0.0204(6) Uani 1 1 d . . . . .
 C14 C 0.43008(15) 0.3748(2) 0.43404(8) 0.0182(6) Uani 1 1 d . . . . .
 H14 H 0.4507 0.4093 0.4156 0.022 Uiso 1 1 calc R . . . .
 C15 C 0.33753(19) 0.2205(3) 0.51998(8) 0.0271(7) Uani 1 1 d . . . . .
 C16 C 0.54833(18) 0.3968(3) 0.46665(10) 0.0300(7) Uani 1 1 d . . . . .
 C17 C 0.23868(15) 0.2707(2) 0.38742(7) 0.0142(5) Uani 1 1 d . . . . .
 C18 C 0.26388(16) 0.1706(2) 0.38795(7) 0.0172(6) Uani 1 1 d . . . . .
 H18 H 0.3131 0.1574 0.3923 0.021 Uiso 1 1 calc R . . . .
 C19 C 0.21592(17) 0.0912(2) 0.38198(7) 0.0196(6) Uani 1 1 d . . . . .
 C20 C 0.14203(17) 0.1090(2) 0.37586(8) 0.0210(6) Uani 1 1 d . . . . .
 H20 H 0.1100 0.0553 0.3718 0.025 Uiso 1 1 calc R . . . .
 C21 C 0.11690(15) 0.2084(2) 0.37597(7) 0.0187(6) Uani 1 1 d . . . . .
 C22 C 0.16399(15) 0.2888(2) 0.38185(7) 0.0163(5) Uani 1 1 d . . . . .
 H22 H 0.1462 0.3549 0.3821 0.020 Uiso 1 1 calc R . . . .
 C23 C 0.2461(2) -0.0144(3) 0.38056(9) 0.0303(7) Uani 1 1 d . . . . .
 C24 C 0.03722(17) 0.2277(3) 0.36756(8) 0.0270(7) Uani 1 1 d . . . . .
 C25 C 0.36389(14) 0.3706(2) 0.35719(7) 0.0153(5) Uani 1 1 d . . . . .
 C26 C 0.41169(15) 0.4515(2) 0.35310(7) 0.0159(5) Uani 1 1 d . . . . .
 H26 H 0.4099 0.5067 0.3682 0.019 Uiso 1 1 calc R . . . .
 C27 C 0.46224(15) 0.4508(2) 0.32674(8) 0.0193(6) Uani 1 1 d . . . . .
 C28 C 0.46468(16) 0.3700(3) 0.30385(8) 0.0228(6) Uani 1 1 d . . . . .
 H28 H 0.4985 0.3690 0.2862 0.027 Uiso 1 1 calc R . . . .
 C29 C 0.41608(16) 0.2905(2) 0.30751(8) 0.0205(6) Uani 1 1 d . . . . .
 C30 C 0.36589(16) 0.2900(2) 0.33383(7) 0.0170(5) Uani 1 1 d . . . . .
 H30 H 0.3337 0.2359 0.3359 0.020 Uiso 1 1 calc R . . . .
 C31 C 0.51047(17) 0.5417(3) 0.32226(9) 0.0270(7) Uani 1 1 d . . . . .
 C32 C 0.41822(19) 0.2012(3) 0.28290(9) 0.0302(8) Uani 1 1 d . U . . .
 C33 C 0.30360(16) 0.6818(2) 0.33710(7) 0.0163(5) Uani 1 1 d . . . . .
 C34 C 0.35124(16) 0.7028(2) 0.36526(7) 0.0179(6) Uani 1 1 d . . . . .
 H34 H 0.3464 0.6679 0.3861 0.021 Uiso 1 1 calc R . . . .
 C35 C 0.40562(16) 0.7752(2) 0.36229(8) 0.0197(6) Uani 1 1 d . . . . .
 C36 C 0.41266(17) 0.8299(2) 0.33159(8) 0.0220(6) Uani 1 1 d . . . . .
 H36 H 0.4493 0.8782 0.3296 0.026 Uiso 1 1 calc R . . . .
 C37 C 0.36431(17) 0.8112(2) 0.30404(7) 0.0203(6) Uani 1 1 d . . . . .
 C38 C 0.30987(16) 0.7385(2) 0.30649(7) 0.0186(6) Uani 1 1 d . . . . .
 H38 H 0.2775 0.7275 0.2878 0.022 Uiso 1 1 calc R . . . .
 C39 C 0.45683(18) 0.7973(3) 0.39272(8) 0.0267(7) Uani 1 1 d . . . . .
 C40 C 0.36802(19) 0.8699(3) 0.27051(8) 0.0266(7) Uani 1 1 d . . . . .
 C41 C 0.25619(15) 0.4936(2) 0.30449(7) 0.0161(5) Uani 1 1 d . . . . .
 C42 C 0.30489(15) 0.5179(2) 0.27849(7) 0.0184(6) Uani 1 1 d . . . . .
 H42 H 0.3345 0.5750 0.2809 0.022 Uiso 1 1 calc R . . . .
 C43 C 0.30938(16) 0.4573(3) 0.24913(7) 0.0210(6) Uani 1 1 d . . . . .
 C44 C 0.26805(17) 0.3700(3) 0.24519(8) 0.0224(6) Uani 1 1 d . . . . .
 H44 H 0.2708 0.3304 0.2252 0.027 Uiso 1 1 calc R . . . .
 C45 C 0.22224(16) 0.3431(3) 0.27185(8) 0.0211(6) Uani 1 1 d . . . . .
 C46 C 0.21632(15) 0.4041(2) 0.30113(7) 0.0185(6) Uani 1 1 d . . . . .
 H46 H 0.1853 0.3850 0.3187 0.022 Uiso 1 1 calc R . . . .
 C47 C 0.3599(2) 0.4883(3) 0.22063(9) 0.0306(8) Uani 1 1 d . . . . .
 C48 C 0.17799(19) 0.2474(3) 0.26978(9) 0.0303(8) Uani 1 1 d . . . . .
 C49 C 0.15083(16) 0.6351(3) 0.32425(7) 0.0234(6) Uani 1 1 d D U . . .
 C50 C 0.1378(9) 0.7372(8) 0.3173(7) 0.0290(18) Uani 0.566(4) 1 d D U P B 2
 H50 H 0.1747 0.7845 0.3214 0.035 Uiso 0.566(4) 1 calc R . P B 2
 C50B C 0.1468(12) 0.7389(10) 0.3193(10) 0.0285(19) Uani 0.434(4) 1 d D U P B
 1
 H50B H 0.1860 0.7806 0.3254 0.034 Uiso 0.434(4) 1 calc R . P B 1
 C51 C 0.0698(6) 0.7696(7) 0.3042(5) 0.0392(16) Uani 0.566(4) 1 d D U P B 2
 C51B C 0.0833(8) 0.7793(9) 0.3049(6) 0.0390(17) Uani 0.434(4) 1 d D U P B 1
 C52 C 0.0142(6) 0.6955(7) 0.3001(3) 0.0339(16) Uani 0.566(4) 1 d D U P B 2
 H52 H -0.0311 0.7160 0.2912 0.041 Uiso 0.566(4) 1 calc R . P B 2
 C52B C 0.0214(8) 0.7287(8) 0.2963(3) 0.0322(19) Uani 0.434(4) 1 d D U P B 1
 H52B H -0.0206 0.7593 0.2871 0.039 Uiso 0.434(4) 1 calc R . P B 1
 C53 C 0.0237(5) 0.5941(6) 0.3086(2) 0.0274(14) Uani 0.566(4) 1 d D U P B 2
 C53B C 0.0280(6) 0.6266(8) 0.3026(3) 0.0261(16) Uani 0.434(4) 1 d D U P B 1
 C54 C 0.0931(5) 0.5644(9) 0.3208(3) 0.0250(17) Uani 0.566(4) 1 d D U P B 2
 H54 H 0.1013 0.4968 0.3267 0.030 Uiso 0.566(4) 1 calc R . P B 2
 C54B C 0.0903(7) 0.5784(12) 0.3150(4) 0.026(2) Uani 0.434(4) 1 d D U P B 1
 H54B H 0.0913 0.5080 0.3171 0.031 Uiso 0.434(4) 1 calc R . P B 1
 C55 C 0.0684(5) 0.8763(7) 0.2910(2) 0.0547(18) Uani 0.566(4) 1 d D U P B 2
 C55B C 0.0713(7) 0.8913(8) 0.3008(3) 0.061(2) Uani 0.434(4) 1 d D U P B 1
 C56 C -0.0395(4) 0.5183(7) 0.3082(2) 0.0371(16) Uani 0.566(4) 1 d D U P B 2
 C56B C -0.0359(4) 0.5591(7) 0.2943(2) 0.0288(15) Uani 0.434(4) 1 d D U P B 1
 Cl1 Cl 0.24086(7) 0.53830(11) 0.54572(3) 0.0573(3) Uani 1 1 d . . . . .
 Cl2 Cl 0.14801(9) 0.35862(14) 0.53840(4) 0.0869(6) Uani 1 1 d . . . . .
 C89 C 0.1929(3) 0.4430(4) 0.56743(12) 0.0555(13) Uani 1 1 d . . . . .
 H89A H 0.1572 0.4745 0.5822 0.067 Uiso 1 1 calc R . . . .
 H89B H 0.2267 0.4051 0.5823 0.067 Uiso 1 1 calc R . . . .
 F37 F 0.27397(13) 1.3212(2) 0.67452(7) 0.0507(7) Uani 1 1 d . . . . .
 F38 F 0.32291(13) 1.33959(19) 0.62508(6) 0.0467(6) Uani 1 1 d . . . . .
 F39 F 0.35452(12) 1.21736(16) 0.65849(6) 0.0404(5) Uani 1 1 d . . . . .
 F40 F -0.01030(13) 1.1629(3) 0.62535(8) 0.0658(8) Uani 1 1 d . . . . .
 F41 F 0.02935(13) 1.3168(2) 0.62004(7) 0.0558(8) Uani 1 1 d . . . . .
 F42 F 0.01335(13) 1.2228(2) 0.57516(6) 0.0530(7) Uani 1 1 d . . . . .
 F43 F 0.10666(15) 1.09996(19) 0.47748(6) 0.0495(6) Uani 1 1 d . . . . .
 F44 F 0.04025(14) 0.9929(2) 0.45055(6) 0.0517(7) Uani 1 1 d . . . . .
 F45 F 0.15651(17) 0.9824(3) 0.44912(7) 0.0855(13) Uani 1 1 d . . . . .
 F46 F -0.03952(10) 0.70822(16) 0.54797(5) 0.0295(4) Uani 1 1 d . . . . .
 F47 F 0.00751(12) 0.64970(19) 0.50171(6) 0.0418(6) Uani 1 1 d . . . . .
 F48 F 0.05592(11) 0.61567(16) 0.55162(7) 0.0406(5) Uani 1 1 d . . . . .
 F49 F 0.38835(11) 1.01016(16) 0.47840(5) 0.0311(4) Uani 1 1 d . . . . .
 F50 F 0.36096(13) 0.85347(19) 0.47454(5) 0.0440(6) Uani 1 1 d . . . . .
 F51 F 0.47266(10) 0.89840(16) 0.48476(5) 0.0304(4) Uani 1 1 d . . . . .
 F52 F 0.48861(12) 0.9530(2) 0.64246(6) 0.0463(6) Uani 1 1 d . . . . .
 F53 F 0.55716(11) 0.8878(2) 0.60437(6) 0.0485(7) Uani 1 1 d . . . . .
 F54 F 0.48417(14) 0.7941(2) 0.63203(7) 0.0569(8) Uani 1 1 d . . . . .
 F55 F 0.3173(2) 0.5806(2) 0.63580(10) 0.0883(12) Uani 1 1 d . . . . .
 F56 F 0.2102(3) 0.5261(2) 0.63792(10) 0.0982(13) Uani 1 1 d . . . . .
 F57 F 0.2711(2) 0.5518(2) 0.68512(7) 0.0774(10) Uani 1 1 d . . . . .
 F58 F 0.17661(13) 0.8535(2) 0.74441(5) 0.0525(7) Uani 1 1 d . . . . .
 F59 F 0.07258(16) 0.8251(4) 0.72277(7) 0.129(2) Uani 1 1 d . . . . .
 F60 F 0.1242(3) 0.9677(3) 0.71590(8) 0.1125(17) Uani 1 1 d . . . . .
 C57 C 0.20108(15) 1.0484(2) 0.60132(7) 0.0170(6) Uani 1 1 d . . . . .
 C58 C 0.25441(16) 1.1109(2) 0.61688(7) 0.0181(6) Uani 1 1 d . . . . .
 H58 H 0.3023 1.0877 0.6183 0.022 Uiso 1 1 calc R . . . .
 C59 C 0.23883(17) 1.2062(2) 0.63027(8) 0.0207(6) Uani 1 1 d . . . . .
 C60 C 0.16803(18) 1.2447(3) 0.62789(8) 0.0256(7) Uani 1 1 d . . . . .
 H60 H 0.1570 1.3084 0.6368 0.031 Uiso 1 1 calc R . . . .
 C61 C 0.11476(18) 1.1855(3) 0.61188(8) 0.0274(7) Uani 1 1 d . . . . .
 C62 C 0.13069(16) 1.0894(3) 0.59927(8) 0.0218(6) Uani 1 1 d . . . . .
 H62 H 0.0932 1.0510 0.5891 0.026 Uiso 1 1 calc R . . . .
 C63 C 0.29733(18) 1.2702(3) 0.64682(9) 0.0251(7) Uani 1 1 d . . . . .
 C64 C 0.0375(2) 1.2220(3) 0.60798(10) 0.0409(10) Uani 1 1 d . . . . .
 C65 C 0.15904(14) 0.8978(2) 0.55860(7) 0.0156(5) Uani 1 1 d . . . . .
 C66 C 0.14907(15) 0.9607(2) 0.52930(7) 0.0183(6) Uani 1 1 d . . . . .
 H66 H 0.1739 1.0222 0.5286 0.022 Uiso 1 1 calc R . . . .
 C67 C 0.10349(16) 0.9343(3) 0.50132(7) 0.0203(6) Uani 1 1 d . . . . .
 C68 C 0.06321(16) 0.8457(3) 0.50156(8) 0.0223(6) Uani 1 1 d . . . . .
 H68 H 0.0320 0.8286 0.4830 0.027 Uiso 1 1 calc R . . . .
 C69 C 0.07085(15) 0.7830(2) 0.53056(7) 0.0189(6) Uani 1 1 d . . . . .
 C70 C 0.11827(15) 0.8081(2) 0.55809(7) 0.0174(6) Uani 1 1 d . . . . .
 H70 H 0.1231 0.7636 0.5768 0.021 Uiso 1 1 calc R . . . .
 C71 C 0.10120(19) 1.0014(3) 0.46978(9) 0.0300(8) Uani 1 1 d . . . . .
 C72 C 0.02450(16) 0.6899(3) 0.53291(8) 0.0233(6) Uani 1 1 d . . . . .
 C73 C 0.30060(15) 0.9187(2) 0.57654(7) 0.0148(5) Uani 1 1 d . . . . .
 C74 C 0.31896(15) 0.9204(2) 0.54155(7) 0.0163(5) Uani 1 1 d . . . . .
 H74 H 0.2816 0.9256 0.5247 0.020 Uiso 1 1 calc R . . . .
 C75 C 0.39066(15) 0.9146(2) 0.53062(7) 0.0170(5) Uani 1 1 d . . . . .
 C76 C 0.44801(16) 0.9047(2) 0.55468(8) 0.0196(6) Uani 1 1 d . . . . .
 H76 H 0.4960 0.9006 0.5476 0.024 Uiso 1 1 calc R . . . .
 C77 C 0.43130(16) 0.9011(2) 0.58968(8) 0.0190(6) Uani 1 1 d . . . . .
 C78 C 0.35963(15) 0.9082(2) 0.60028(7) 0.0172(6) Uani 1 1 d . . . . .
 H78 H 0.3505 0.9058 0.6240 0.021 Uiso 1 1 calc R . . . .
 C79 C 0.40353(16) 0.9186(2) 0.49249(8) 0.0210(6) Uani 1 1 d . . . . .
 C80 C 0.48991(18) 0.8847(3) 0.61689(9) 0.0294(7) Uani 1 1 d . . . . .
 C81 C 0.20730(15) 0.8578(2) 0.62421(7) 0.0174(6) Uani 1 1 d . . . . .
 C82 C 0.23412(18) 0.7584(3) 0.62516(8) 0.0247(7) Uani 1 1 d . . . . .
 H82 H 0.2564 0.7328 0.6056 0.030 Uiso 1 1 calc R . . . .
 C83 C 0.2288(2) 0.6961(3) 0.65438(9) 0.0337(8) Uani 1 1 d . . . . .
 C84 C 0.1958(2) 0.7313(3) 0.68402(9) 0.0350(9) Uani 1 1 d . . . . .
 H84 H 0.1919 0.6902 0.7036 0.042 Uiso 1 1 calc R . . . .
 C85 C 0.16886(17) 0.8291(3) 0.68377(8) 0.0289(8) Uani 1 1 d . . . . .
 C86 C 0.17429(16) 0.8906(3) 0.65473(7) 0.0223(6) Uani 1 1 d . . . . .
 H86 H 0.1553 0.9560 0.6555 0.027 Uiso 1 1 calc R . . . .
 C87 C 0.2584(3) 0.5900(3) 0.65346(12) 0.0566(13) Uani 1 1 d . . . . .
 C88 C 0.1345(2) 0.8674(4) 0.71604(9) 0.0451(11) Uani 1 1 d . . . . .
 B1 B 0.21660(17) 0.9302(3) 0.58988(8) 0.0149(6) Uani 1 1 d . . . . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 Ir1 P1 2.3124(7) . ?
 Ir1 P2 2.3169(7) . ?
 Ir1 C1 2.257(3) . ?
 Ir1 C2 2.212(3) . ?
 Ir1 C5 2.253(3) . ?
 Ir1 C6 2.222(3) . ?
 P1 C9 1.842(3) . ?
 P1 C17 1.821(3) . ?
 P1 C25 1.833(3) . ?
 P2 C33 1.825(3) . ?
 P2 C41 1.845(3) . ?
 P2 C49 1.842(3) . ?
 F1 C15 1.325(4) . ?
 F2 C15 1.333(4) . ?
 F3 C15 1.341(4) . ?
 F4 C16 1.312(4) . ?
 F5 C16 1.287(4) . ?
 F6 C16 1.323(4) . ?
 F7 C23 1.323(4) . ?
 F8 C23 1.333(4) . ?
 F9 C23 1.332(4) . ?
 F10 C24 1.322(4) . ?
 F11 C24 1.327(4) . ?
 F12 C24 1.331(4) . ?
 F13 C31 1.333(4) . ?
 F14 C31 1.343(4) . ?
 F15 C31 1.323(4) . ?
 F16 C32 1.243(6) . ?
 F16B C32 1.294(7) . ?
 F17 C32 1.372(6) . ?
 F17B C32 1.242(7) . ?
 F18 C32 1.294(7) . ?
 F18B C32 1.358(7) . ?
 F19 C39 1.334(4) . ?
 F20 C39 1.333(4) . ?
 F21 C39 1.318(4) . ?
 F22 C40 1.326(4) . ?
 F23 C40 1.322(4) . ?
 F24 C40 1.336(4) . ?
 F25 C47 1.287(5) . ?
 F26 C47 1.316(4) . ?
 F27 C47 1.314(5) . ?
 F28 C48 1.320(4) . ?
 F29 C48 1.333(4) . ?
 F30 C48 1.335(4) . ?
 F31 C55 1.318(8) . ?
 F31B C55B 1.320(12) . ?
 F32 C55 1.336(9) . ?
 F32B C55B 1.355(12) . ?
 F33 C55 1.332(9) . ?
 F33B C55B 1.319(11) . ?
 F34 C56 1.330(8) . ?
 F34B C56B 1.321(8) . ?
 F35 C56 1.321(9) . ?
 F35B C56B 1.328(8) . ?
 F36 C56 1.324(8) . ?
 F36B C56B 1.331(10) . ?
 C1 C2 1.382(4) . ?
 C1 C8 1.512(4) . ?
 C2 C3 1.505(4) . ?
 C3 C4 1.528(4) . ?
 C4 C5 1.523(4) . ?
 C5 C6 1.384(4) . ?
 C6 C7 1.506(4) . ?
 C7 C8 1.525(4) . ?
 C9 C10 1.395(4) . ?
 C9 C14 1.399(4) . ?
 C10 C11 1.397(4) . ?
 C11 C12 1.387(4) . ?
 C11 C15 1.507(4) . ?
 C12 C13 1.386(4) . ?
 C13 C14 1.385(4) . ?
 C13 C16 1.505(4) . ?
 C17 C18 1.396(4) . ?
 C17 C22 1.401(4) . ?
 C18 C19 1.381(4) . ?
 C19 C20 1.388(4) . ?
 C19 C23 1.499(5) . ?
 C20 C21 1.388(4) . ?
 C21 C22 1.381(4) . ?
 C21 C24 1.509(4) . ?
 C25 C26 1.391(4) . ?
 C25 C30 1.391(4) . ?
 C26 C27 1.392(4) . ?
 C27 C28 1.382(4) . ?
 C27 C31 1.501(5) . ?
 C28 C29 1.385(5) . ?
 C29 C30 1.387(4) . ?
 C29 C32 1.510(4) . ?
 C33 C34 1.398(4) . ?
 C33 C38 1.400(4) . ?
 C34 C35 1.388(4) . ?
 C35 C36 1.390(4) . ?
 C35 C39 1.507(4) . ?
 C36 C37 1.383(4) . ?
 C37 C38 1.388(4) . ?
 C37 C40 1.505(4) . ?
 C41 C42 1.396(4) . ?
 C41 C46 1.391(4) . ?
 C42 C43 1.386(4) . ?
 C43 C44 1.383(4) . ?
 C43 C47 1.510(4) . ?
 C44 C45 1.389(4) . ?
 C45 C46 1.389(4) . ?
 C45 C48 1.499(5) . ?
 C49 C50 1.391(10) . ?
 C49 C50B 1.382(12) . ?
 C49 C54 1.414(9) . ?
 C49 C54B 1.376(11) . ?
 C50 C51 1.398(10) . ?
 C50B C51B 1.381(11) . ?
 C51 C52 1.417(10) . ?
 C51 C55 1.493(11) . ?
 C51B C52B 1.349(12) . ?
 C51B C55B 1.498(13) . ?
 C52 C53 1.384(9) . ?
 C52B C53B 1.371(10) . ?
 C53 C54 1.399(9) . ?
 C53 C56 1.529(10) . ?
 C53B C54B 1.379(11) . ?
 C53B C56B 1.498(11) . ?
 Cl1 C89 1.757(5) . ?
 Cl2 C89 1.761(6) . ?
 F37 C63 1.339(4) . ?
 F38 C63 1.332(4) . ?
 F39 C63 1.326(4) . ?
 F40 C64 1.361(5) . ?
 F41 C64 1.342(5) . ?
 F42 C64 1.324(4) . ?
 F43 C71 1.334(5) . ?
 F44 C71 1.327(4) . ?
 F45 C71 1.330(4) . ?
 F46 C72 1.346(3) . ?
 F47 C72 1.339(4) . ?
 F48 C72 1.334(4) . ?
 F49 C79 1.347(4) . ?
 F50 C79 1.338(4) . ?
 F51 C79 1.337(3) . ?
 F52 C80 1.333(4) . ?
 F53 C80 1.337(4) . ?
 F54 C80 1.332(4) . ?
 F55 C87 1.298(6) . ?
 F56 C87 1.348(6) . ?
 F57 C87 1.331(5) . ?
 F58 C88 1.330(4) . ?
 F59 C88 1.298(5) . ?
 F60 C88 1.334(6) . ?
 C57 C58 1.399(4) . ?
 C57 C62 1.400(4) . ?
 C57 B1 1.644(4) . ?
 C58 C59 1.388(4) . ?
 C59 C60 1.395(4) . ?
 C59 C63 1.492(5) . ?
 C60 C61 1.380(5) . ?
 C61 C62 1.389(5) . ?
 C61 C64 1.500(5) . ?
 C65 C66 1.405(4) . ?
 C65 C70 1.398(4) . ?
 C65 B1 1.633(4) . ?
 C66 C67 1.387(4) . ?
 C67 C68 1.381(5) . ?
 C67 C71 1.499(4) . ?
 C68 C69 1.390(4) . ?
 C69 C70 1.389(4) . ?
 C69 C72 1.497(4) . ?
 C73 C74 1.395(4) . ?
 C73 C78 1.402(4) . ?
 C73 B1 1.644(4) . ?
 C74 C75 1.394(4) . ?
 C75 C76 1.386(4) . ?
 C75 C79 1.491(4) . ?
 C76 C77 1.388(4) . ?
 C77 C78 1.390(4) . ?
 C77 C80 1.493(4) . ?
 C81 C82 1.399(5) . ?
 C81 C86 1.402(4) . ?
 C81 B1 1.640(4) . ?
 C82 C83 1.395(5) . ?
 C83 C84 1.385(5) . ?
 C83 C87 1.500(6) . ?
 C84 C85 1.379(6) . ?
 C85 C86 1.384(4) . ?
 C85 C88 1.494(5) . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 P1 Ir1 P2 98.05(3) . . ?
 C1 Ir1 P1 90.11(7) . . ?
 C1 Ir1 P2 169.52(7) . . ?
 C2 Ir1 P1 92.16(8) . . ?
 C2 Ir1 P2 148.98(8) . . ?
 C2 Ir1 C1 36.03(10) . . ?
 C2 Ir1 C5 79.54(10) . . ?
 C2 Ir1 C6 94.03(10) . . ?
 C5 Ir1 P1 170.56(8) . . ?
 C5 Ir1 P2 87.07(8) . . ?
 C5 Ir1 C1 85.80(10) . . ?
 C6 Ir1 P1 150.77(8) . . ?
 C6 Ir1 P2 91.18(7) . . ?
 C6 Ir1 C1 78.55(10) . . ?
 C6 Ir1 C5 36.01(11) . . ?
 C9 P1 Ir1 116.60(9) . . ?
 C17 P1 Ir1 110.00(9) . . ?
 C17 P1 C9 102.94(13) . . ?
 C17 P1 C25 105.90(13) . . ?
 C25 P1 Ir1 117.60(10) . . ?
 C25 P1 C9 102.31(12) . . ?
 C33 P2 Ir1 109.69(9) . . ?
 C33 P2 C41 104.37(13) . . ?
 C33 P2 C49 104.35(15) . . ?
 C41 P2 Ir1 123.37(10) . . ?
 C49 P2 Ir1 114.03(9) . . ?
 C49 P2 C41 99.02(13) . . ?
 C2 C1 Ir1 70.21(15) . . ?
 C2 C1 C8 124.4(3) . . ?
 C8 C1 Ir1 112.79(18) . . ?
 C1 C2 Ir1 73.76(15) . . ?
 C1 C2 C3 126.2(3) . . ?
 C3 C2 Ir1 108.39(19) . . ?
 C2 C3 C4 114.5(3) . . ?
 C5 C4 C3 112.8(2) . . ?
 C4 C5 Ir1 111.83(19) . . ?
 C6 C5 Ir1 70.79(16) . . ?
 C6 C5 C4 125.4(3) . . ?
 C5 C6 Ir1 73.20(16) . . ?
 C5 C6 C7 127.2(3) . . ?
 C7 C6 Ir1 108.64(19) . . ?
 C6 C7 C8 113.4(2) . . ?
 C1 C8 C7 111.8(2) . . ?
 C10 C9 P1 120.9(2) . . ?
 C10 C9 C14 118.6(3) . . ?
 C14 C9 P1 120.2(2) . . ?
 C9 C10 C11 120.0(3) . . ?
 C10 C11 C15 120.1(3) . . ?
 C12 C11 C10 121.0(3) . . ?
 C12 C11 C15 118.8(3) . . ?
 C13 C12 C11 118.8(3) . . ?
 C12 C13 C16 120.3(3) . . ?
 C14 C13 C12 120.8(3) . . ?
 C14 C13 C16 118.9(3) . . ?
 C13 C14 C9 120.8(3) . . ?
 F1 C15 F2 107.8(3) . . ?
 F1 C15 F3 108.2(3) . . ?
 F1 C15 C11 112.6(3) . . ?
 F2 C15 F3 105.5(3) . . ?
 F2 C15 C11 112.0(3) . . ?
 F3 C15 C11 110.4(3) . . ?
 F4 C16 F6 103.9(3) . . ?
 F4 C16 C13 112.2(3) . . ?
 F5 C16 F4 107.0(3) . . ?
 F5 C16 F6 108.1(3) . . ?
 F5 C16 C13 112.7(3) . . ?
 F6 C16 C13 112.4(3) . . ?
 C18 C17 P1 122.0(2) . . ?
 C18 C17 C22 119.0(3) . . ?
 C22 C17 P1 119.0(2) . . ?
 C19 C18 C17 120.2(3) . . ?
 C18 C19 C20 121.0(3) . . ?
 C18 C19 C23 118.3(3) . . ?
 C20 C19 C23 120.6(3) . . ?
 C21 C20 C19 118.7(3) . . ?
 C20 C21 C24 118.6(3) . . ?
 C22 C21 C20 121.2(3) . . ?
 C22 C21 C24 120.2(3) . . ?
 C21 C22 C17 119.9(3) . . ?
 F7 C23 F8 106.9(3) . . ?
 F7 C23 F9 106.4(3) . . ?
 F7 C23 C19 112.6(3) . . ?
 F8 C23 C19 110.9(3) . . ?
 F9 C23 F8 106.7(3) . . ?
 F9 C23 C19 112.9(3) . . ?
 F10 C24 F11 107.2(3) . . ?
 F10 C24 F12 107.3(3) . . ?
 F10 C24 C21 110.9(3) . . ?
 F11 C24 F12 106.7(3) . . ?
 F11 C24 C21 111.8(3) . . ?
 F12 C24 C21 112.6(3) . . ?
 C26 C25 P1 117.3(2) . . ?
 C26 C25 C30 118.9(3) . . ?
 C30 C25 P1 123.7(2) . . ?
 C25 C26 C27 120.8(3) . . ?
 C26 C27 C31 119.0(3) . . ?
 C28 C27 C26 120.1(3) . . ?
 C28 C27 C31 120.7(3) . . ?
 C27 C28 C29 119.0(3) . . ?
 C28 C29 C30 121.3(3) . . ?
 C28 C29 C32 119.8(3) . . ?
 C30 C29 C32 118.9(3) . . ?
 C29 C30 C25 119.8(3) . . ?
 F13 C31 F14 105.9(3) . . ?
 F13 C31 C27 112.1(3) . . ?
 F14 C31 C27 110.8(3) . . ?
 F15 C31 F13 108.1(3) . . ?
 F15 C31 F14 106.9(3) . . ?
 F15 C31 C27 112.6(3) . . ?
 F16 C32 F17 104.6(6) . . ?
 F16 C32 F18 112.7(7) . . ?
 F16 C32 C29 113.9(4) . . ?
 F16B C32 F18B 104.0(8) . . ?
 F16B C32 C29 114.1(4) . . ?
 F17 C32 C29 109.2(4) . . ?
 F17B C32 F16B 106.6(7) . . ?
 F17B C32 F18B 105.5(7) . . ?
 F17B C32 C29 115.8(4) . . ?
 F18 C32 F17 103.1(6) . . ?
 F18 C32 C29 112.4(4) . . ?
 F18B C32 C29 110.0(3) . . ?
 C34 C33 P2 119.0(2) . . ?
 C34 C33 C38 118.7(3) . . ?
 C38 C33 P2 122.3(2) . . ?
 C35 C34 C33 120.4(3) . . ?
 C34 C35 C36 120.7(3) . . ?
 C34 C35 C39 120.1(3) . . ?
 C36 C35 C39 119.2(3) . . ?
 C37 C36 C35 118.9(3) . . ?
 C36 C37 C38 121.2(3) . . ?
 C36 C37 C40 121.3(3) . . ?
 C38 C37 C40 117.5(3) . . ?
 C37 C38 C33 120.1(3) . . ?
 F19 C39 C35 112.0(3) . . ?
 F20 C39 F19 106.3(3) . . ?
 F20 C39 C35 111.4(3) . . ?
 F21 C39 F19 108.0(3) . . ?
 F21 C39 F20 106.5(3) . . ?
 F21 C39 C35 112.2(3) . . ?
 F22 C40 F24 106.4(3) . . ?
 F22 C40 C37 112.8(3) . . ?
 F23 C40 F22 107.6(3) . . ?
 F23 C40 F24 106.6(3) . . ?
 F23 C40 C37 111.8(3) . . ?
 F24 C40 C37 111.2(3) . . ?
 C42 C41 P2 122.9(2) . . ?
 C46 C41 P2 118.7(2) . . ?
 C46 C41 C42 118.3(3) . . ?
 C43 C42 C41 120.3(3) . . ?
 C42 C43 C47 119.1(3) . . ?
 C44 C43 C42 121.5(3) . . ?
 C44 C43 C47 119.4(3) . . ?
 C43 C44 C45 118.2(3) . . ?
 C44 C45 C46 120.8(3) . . ?
 C44 C45 C48 120.9(3) . . ?
 C46 C45 C48 118.3(3) . . ?
 C45 C46 C41 120.8(3) . . ?
 F25 C47 F26 106.9(4) . . ?
 F25 C47 F27 108.5(4) . . ?
 F25 C47 C43 113.0(3) . . ?
 F26 C47 C43 111.8(3) . . ?
 F27 C47 F26 104.2(3) . . ?
 F27 C47 C43 111.9(3) . . ?
 F28 C48 F29 107.4(3) . . ?
 F28 C48 F30 107.2(3) . . ?
 F28 C48 C45 113.0(3) . . ?
 F29 C48 F30 105.6(3) . . ?
 F29 C48 C45 111.7(3) . . ?
 F30 C48 C45 111.6(3) . . ?
 C50 C49 P2 126.3(6) . . ?
 C50 C49 C54 119.6(8) . . ?
 C50B C49 P2 118.8(8) . . ?
 C54 C49 P2 113.9(5) . . ?
 C54B C49 P2 123.6(7) . . ?
 C54B C49 C50B 117.5(11) . . ?
 C49 C50 C51 120.7(10) . . ?
 C51B C50B C49 118.5(14) . . ?
 C50 C51 C52 117.4(9) . . ?
 C50 C51 C55 114.5(8) . . ?
 C52 C51 C55 127.3(8) . . ?
 C50B C51B C55B 122.7(11) . . ?
 C52B C51B C50B 127.0(12) . . ?
 C52B C51B C55B 109.9(10) . . ?
 C53 C52 C51 123.6(8) . . ?
 C51B C52B C53B 111.8(10) . . ?
 C52 C53 C54 117.1(8) . . ?
 C52 C53 C56 122.5(7) . . ?
 C54 C53 C56 120.2(7) . . ?
 C52B C53B C54B 125.5(10) . . ?
 C52B C53B C56B 118.6(9) . . ?
 C54B C53B C56B 115.8(9) . . ?
 C53 C54 C49 121.3(9) . . ?
 C49 C54B C53B 119.5(12) . . ?
 F31 C55 F32 103.2(8) . . ?
 F31 C55 F33 113.2(7) . . ?
 F31 C55 C51 114.0(9) . . ?
 F32 C55 C51 108.6(8) . . ?
 F33 C55 F32 112.7(8) . . ?
 F33 C55 C51 105.3(8) . . ?
 F31B C55B F32B 95.3(11) . . ?
 F31B C55B C51B 114.7(11) . . ?
 F32B C55B C51B 120.8(13) . . ?
 F33B C55B F31B 103.8(10) . . ?
 F33B C55B F32B 94.5(10) . . ?
 F33B C55B C51B 122.8(12) . . ?
 F34 C56 C53 111.8(7) . . ?
 F35 C56 F34 107.5(7) . . ?
 F35 C56 F36 106.8(9) . . ?
 F35 C56 C53 112.3(6) . . ?
 F36 C56 F34 105.5(8) . . ?
 F36 C56 C53 112.5(8) . . ?
 F34B C56B F35B 106.1(6) . . ?
 F34B C56B F36B 108.6(8) . . ?
 F34B C56B C53B 111.0(7) . . ?
 F35B C56B F36B 106.6(9) . . ?
 F35B C56B C53B 111.2(7) . . ?
 F36B C56B C53B 113.0(8) . . ?
 Cl1 C89 Cl2 112.4(2) . . ?
 C58 C57 C62 115.4(3) . . ?
 C58 C57 B1 123.2(3) . . ?
 C62 C57 B1 121.1(3) . . ?
 C59 C58 C57 122.8(3) . . ?
 C58 C59 C60 120.4(3) . . ?
 C58 C59 C63 121.0(3) . . ?
 C60 C59 C63 118.6(3) . . ?
 C61 C60 C59 118.0(3) . . ?
 C60 C61 C62 121.1(3) . . ?
 C60 C61 C64 121.2(3) . . ?
 C62 C61 C64 117.7(3) . . ?
 C61 C62 C57 122.3(3) . . ?
 F37 C63 C59 112.3(3) . . ?
 F38 C63 F37 106.3(3) . . ?
 F38 C63 C59 112.5(3) . . ?
 F39 C63 F37 105.2(3) . . ?
 F39 C63 F38 106.4(3) . . ?
 F39 C63 C59 113.5(3) . . ?
 F40 C64 C61 112.8(3) . . ?
 F41 C64 F40 106.5(3) . . ?
 F41 C64 C61 112.2(3) . . ?
 F42 C64 F40 105.6(3) . . ?
 F42 C64 F41 106.5(3) . . ?
 F42 C64 C61 112.7(3) . . ?
 C66 C65 B1 120.1(3) . . ?
 C70 C65 C66 115.4(3) . . ?
 C70 C65 B1 124.4(3) . . ?
 C67 C66 C65 122.3(3) . . ?
 C66 C67 C71 118.7(3) . . ?
 C68 C67 C66 121.1(3) . . ?
 C68 C67 C71 120.1(3) . . ?
 C67 C68 C69 117.7(3) . . ?
 C68 C69 C72 119.4(3) . . ?
 C70 C69 C68 121.0(3) . . ?
 C70 C69 C72 119.5(3) . . ?
 C69 C70 C65 122.3(3) . . ?
 F43 C71 C67 113.2(3) . . ?
 F44 C71 F43 105.2(3) . . ?
 F44 C71 F45 107.3(3) . . ?
 F44 C71 C67 113.8(3) . . ?
 F45 C71 F43 105.2(3) . . ?
 F45 C71 C67 111.5(3) . . ?
 F46 C72 C69 112.5(3) . . ?
 F47 C72 F46 105.8(2) . . ?
 F47 C72 C69 112.8(3) . . ?
 F48 C72 F46 105.6(3) . . ?
 F48 C72 F47 106.2(3) . . ?
 F48 C72 C69 113.3(3) . . ?
 C74 C73 C78 115.1(3) . . ?
 C74 C73 B1 123.6(2) . . ?
 C78 C73 B1 121.3(2) . . ?
 C75 C74 C73 123.0(3) . . ?
 C74 C75 C79 118.1(3) . . ?
 C76 C75 C74 120.6(3) . . ?
 C76 C75 C79 121.3(3) . . ?
 C75 C76 C77 117.7(3) . . ?
 C76 C77 C78 121.2(3) . . ?
 C76 C77 C80 120.5(3) . . ?
 C78 C77 C80 118.2(3) . . ?
 C77 C78 C73 122.3(3) . . ?
 F49 C79 C75 112.9(2) . . ?
 F50 C79 F49 104.8(3) . . ?
 F50 C79 C75 112.2(2) . . ?
 F51 C79 F49 106.0(2) . . ?
 F51 C79 F50 107.5(2) . . ?
 F51 C79 C75 112.9(3) . . ?
 F52 C80 F53 106.3(3) . . ?
 F52 C80 C77 112.9(3) . . ?
 F53 C80 C77 113.4(3) . . ?
 F54 C80 F52 106.2(3) . . ?
 F54 C80 F53 105.7(3) . . ?
 F54 C80 C77 111.8(3) . . ?
 C82 C81 C86 115.2(3) . . ?
 C82 C81 B1 121.4(3) . . ?
 C86 C81 B1 123.4(3) . . ?
 C83 C82 C81 122.6(3) . . ?
 C82 C83 C87 119.7(4) . . ?
 C84 C83 C82 120.4(4) . . ?
 C84 C83 C87 119.9(4) . . ?
 C85 C84 C83 118.2(3) . . ?
 C84 C85 C86 121.2(3) . . ?
 C84 C85 C88 118.0(3) . . ?
 C86 C85 C88 120.9(4) . . ?
 C85 C86 C81 122.5(3) . . ?
 F55 C87 F56 104.8(5) . . ?
 F55 C87 F57 108.4(5) . . ?
 F55 C87 C83 114.1(4) . . ?
 F56 C87 C83 111.0(4) . . ?
 F57 C87 F56 105.3(4) . . ?
 F57 C87 C83 112.7(4) . . ?
 F58 C88 F60 102.6(4) . . ?
 F58 C88 C85 112.7(3) . . ?
 F59 C88 F58 105.6(3) . . ?
 F59 C88 F60 107.5(5) . . ?
 F59 C88 C85 114.4(4) . . ?
 F60 C88 C85 113.2(3) . . ?
 C57 B1 C73 110.0(2) . . ?
 C65 B1 C57 109.3(2) . . ?
 C65 B1 C73 109.8(2) . . ?
 C65 B1 C81 111.1(2) . . ?
 C81 B1 C57 108.2(2) . . ?
 C81 B1 C73 108.5(2) . . ?

_olex2_date_sample_data_collection 2017-08-15
_olex2_exptl_crystal_mounting_method 'mounted in a polyimide loop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.329
_oxdiff_exptl_absorpt_empirical_full_min 0.715

data_17a
_audit_creation_date               2019-08-19
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2018/1'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C25 H44 O2'
_chemical_formula_sum              'C25 H44 O2'
_chemical_formula_weight           376.60
_chemical_absolute_configuration   ad
_chemical_melting_point            ?
_chemical_oxdiff_formula           C28H42O2
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system        'orthorhombic'
_space_group_IT_number             18
_space_group_name_H-M_alt          'P 21 21 2'
_space_group_name_Hall             'P 2 2ab'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, z'
 '-x+1/2, y+1/2, -z'
 'x+1/2, -y+1/2, -z'

_cell_length_a                     42.4084(4)
_cell_length_b                     13.60510(10)
_cell_length_c                     7.65680(10)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       4417.75(8)
_cell_formula_units_Z              8
_cell_measurement_reflns_used      19711
_cell_measurement_temperature      100.00(10)
_cell_measurement_theta_max        73.2550
_cell_measurement_theta_min        3.3880
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      0.522
_exptl_absorpt_correction_T_max    1.000
_exptl_absorpt_correction_T_min    0.894
_exptl_absorpt_correction_type     gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              colourless
_exptl_crystal_colour_primary      colourless
_exptl_crystal_density_diffrn      1.132
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               1680
loop_
  _exptl_crystal_face_index_h
  _exptl_crystal_face_index_k
  _exptl_crystal_face_index_l
  _exptl_crystal_face_perp_dist
 -23 4 1 0.0229
 23 -4 -1 0.0229
 7 -1 5 0.0556
 -14 3 -4 0.0389
 11 8 0 0.0284
 -11 -8 0 0.0124

_exptl_crystal_size_max            0.112
_exptl_crystal_size_mid            0.046
_exptl_crystal_size_min            0.041
loop_
  _exptl_oxdiff_crystal_face_indexfrac_h
  _exptl_oxdiff_crystal_face_indexfrac_k
  _exptl_oxdiff_crystal_face_indexfrac_l
  _exptl_oxdiff_crystal_face_x
  _exptl_oxdiff_crystal_face_y
  _exptl_oxdiff_crystal_face_z
 -22.9977 4.0001 1.0000 -0.4060 -0.1574 -0.8682
 22.9977 -4.0001 -1.0000 0.4060 0.1574 0.8682
 6.9950 -0.9999 5.0000 -0.9167 0.1796 0.4663
 -13.9946 3.0000 -4.0000 0.6524 -0.1446 -0.7585
 11.0014 8.0002 -0.0002 0.0443 0.9484 -0.2807
 -11.0014 -8.0002 0.0002 -0.0443 -0.9484 0.2807

_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0344
_diffrn_reflns_av_unetI/netI       0.0254
_diffrn_reflns_Laue_measured_fraction_full  1.000
_diffrn_reflns_Laue_measured_fraction_max  0.995
_diffrn_reflns_limit_h_max         51
_diffrn_reflns_limit_h_min         -47
_diffrn_reflns_limit_k_max         16
_diffrn_reflns_limit_k_min         -16
_diffrn_reflns_limit_l_max         9
_diffrn_reflns_limit_l_min         -9
_diffrn_reflns_number              42891
_diffrn_reflns_point_group_measured_fraction_full  1.000
_diffrn_reflns_point_group_measured_fraction_max  0.990
_diffrn_reflns_theta_full          67.684
_diffrn_reflns_theta_max           73.422
_diffrn_reflns_theta_min           3.412
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        100.00(10)
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   8.1506
_diffrn_detector_type              EosS2
_diffrn_measured_fraction_theta_full  1.000
_diffrn_measured_fraction_theta_max  0.995
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -64.00  29.00   0.75    8.00    --  -37.09  77.00-180.00  124
  2  ω    -54.00  30.00   0.75    8.00    --  -37.09  57.00 150.00  112
  3  ω    -56.00  31.00   0.75    8.00    --  -37.09  38.00 120.00  116
  4  ω    -54.00  30.00   0.75    8.00    --  -37.09  57.00 -60.00  112
  5  ω    -32.00  55.00   0.75    8.00    --   37.09 -38.00  60.00  116
  6  ω    -32.00  55.00   0.75    8.00    --   37.09 -38.00-180.00  116
  7  ω     93.00 177.00   0.75   24.00    --  111.00  61.00-120.00  112
  8  ω     44.00 128.00   0.75   24.00    --  111.00 -61.00 120.00  112
  9  ω     41.00 131.00   0.75   24.00    --  111.00 -30.00-150.00  120
 10  ω     94.00 178.00   0.75   24.00    --  111.00  45.00-180.00  112
 11  ω     44.00 128.00   0.75   24.00    --  111.00 -61.00  60.00  112
 12  ω     84.00 177.00   0.75   24.00    --  111.00  77.00-150.00  124
 13  ω     41.00 131.00   0.75   24.00    --  111.00 -30.00 150.00  120
 14  ω     43.00 127.00   0.75   24.00    --  111.00 -45.00   0.00  112
 15  ω     41.00 131.00   0.75   24.00    --  111.00 -30.00   0.00  120
 16  ω   -104.00 -16.25   0.75    8.00    --  -37.09 -68.00  27.00  117
 17  ω    -54.00  30.00   0.75    8.00    --  -37.09  57.00  30.00  112
 18  ω   -104.00 -20.00   0.75    8.00    --  -37.09 -57.00 150.00  112
 19  ω   -104.00 -20.00   0.75    8.00    --  -37.09 -57.00  90.00  112
 20  ω   -105.00 -11.25   0.75    8.00    --  -37.09 -77.00 -90.00  125
 21  ω     43.00 136.75   0.75   24.00    --  111.00 -77.00 -90.00  125
 22  ω     73.00 178.00   0.75   24.00    --  111.00  15.00  30.00  140
 23  ω     90.00 115.50   0.75   24.00    --  111.00  30.00 -60.00   34
 24  ω     73.00 178.00   0.75   24.00    --  111.00  15.00 120.00  140
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        0.0081481000
_diffrn_orient_matrix_UB_12        -0.0056752000
_diffrn_orient_matrix_UB_13        -0.1958664000
_diffrn_orient_matrix_UB_21        0.0229093000
_diffrn_orient_matrix_UB_22        0.0870463000
_diffrn_orient_matrix_UB_23        0.0212755000
_diffrn_orient_matrix_UB_31        0.0269823000
_diffrn_orient_matrix_UB_32        -0.0721866000
_diffrn_orient_matrix_UB_33        0.0410824000
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             CuK\a
_diffrn_radiation_wavelength       1.54184
_diffrn_source                     'micro-focus sealed X-ray tube'
_diffrn_source_type                'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage           0.756
_reflns_Friedel_fraction_full      1.000
_reflns_Friedel_fraction_max       0.983
_reflns_number_gt                  8411
_reflns_number_total               8833
_reflns_odcompleteness_completeness  99.96
_reflns_odcompleteness_iscentric   1
_reflns_odcompleteness_theta       68.13
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection         'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction          'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics      'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement    'ShelXL (Sheldrick, 2015)'
_computing_structure_solution      'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max           0.187
_refine_diff_density_min           -0.128
_refine_diff_density_rms           0.030
_refine_ls_abs_structure_details
;
 Flack x determined using 3448 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack     0.03(8)
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.048
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       555
_refine_ls_number_reflns           8833
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0361
_refine_ls_R_factor_gt             0.0338
_refine_ls_restrained_S_all        1.048
_refine_ls_shift/su_max            0.000
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0480P)²+0.5624P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0857
_refine_ls_wR_factor_ref           0.0871
_refine_special_details           
 'Disorder in the side chain of the two molecules was modeled over two positions without restraint.'
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Others
 Sof(O1)=Sof(H1)=Sof(H20)=Sof(C22)=Sof(H22C)=Sof(H22D)=Sof(C23)=Sof(H23A)=
 Sof(H23B)=Sof(C24)=Sof(H24C)=Sof(H24D)=1-FVAR(1)
 Sof(H20A)=Sof(O1A)=Sof(H1AA)=Sof(C22A)=Sof(H22A)=Sof(H22B)=Sof(C23A)=
 Sof(H23C)=Sof(H23D)=Sof(C24A)=Sof(H24A)=Sof(H24B)=FVAR(1)
 Sof(H22G)=Sof(H22H)=Sof(H24G)=Sof(H24H)=Sof(O1C)=Sof(H1C)=Sof(C23C)=Sof(H23E)=
 Sof(H23F)=1-FVAR(2)
 Sof(O1B)=Sof(H1BC)=Sof(H22E)=Sof(H22F)=Sof(C23B)=Sof(H23G)=Sof(H23H)=
 Sof(H24E)=Sof(H24F)=FVAR(2)
3.a Ternary CH refined with riding coordinates:
 C5(H5), C7(H7), C8(H8), C9(H9), C14(H14), C17(H17), C20(H20A), C20(H20),
 C5B(H5B), C7B(H7B), C8B(H8B), C9B(H9B), C14B(H14B), C17B(H17B), C20B(H20B)
3.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C6(H6A,H6B), C11(H11A,
 H11B), C12(H12A,H12B), C15(H15A,H15B), C16(H16A,H16B), C22(H22C,H22D),
 C23(H23A,H23B), C24(H24C,H24D), C22A(H22A,H22B), C23A(H23C,H23D), C24A(H24A,
 H24B), C1B(H1BA,H1BB), C2B(H2BA,H2BB), C3B(H3BA,H3BB), C4B(H4BA,H4BB),
 C6B(H6BA,H6BB), C11B(H11C,H11D), C12B(H12C,H12D), C15B(H15C,H15D), C16B(H16C,
 H16D), C22B(H22G,H22H), C22B(H22E,H22F), C23B(H23G,H23H), C24B(H24G,H24H),
 C24B(H24E,H24F), C23C(H23E,H23F)
3.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C25(H25A,H25B,
 H25C), C18B(H18D,H18E,H18F), C19B(H19D,H19E,H19F), C21B(H21D,H21E,H21F),
 C25B(H25D,H25E,H25F)
3.d Idealised tetrahedral OH refined as rotating group:
 O1(H1), O1A(H1AA), O1B(H1BC), O1C(H1C)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 O1 O 0.50605(6) 0.0875(2) 0.3913(4) 0.0285(7) Uani 0.514(3) 1 d . . P A 1
 H1 H 0.492365 0.068307 0.458929 0.043 Uiso 0.514(3) 1 calc GR . P A 1
 O2 O 0.43244(3) 0.67127(10) 0.19673(17) 0.0232(3) Uani 1 1 d . . . . .
 C1 C 0.35159(4) 0.69618(14) 0.6383(2) 0.0214(4) Uani 1 1 d . . . . .
 H1A H 0.329683 0.715006 0.623686 0.026 Uiso 1 1 calc R . . . .
 H1B H 0.352855 0.653809 0.739899 0.026 Uiso 1 1 calc R . . . .
 C2 C 0.37097(4) 0.78827(15) 0.6728(2) 0.0246(4) Uani 1 1 d . . . . .
 H2A H 0.392687 0.770205 0.696155 0.030 Uiso 1 1 calc R . . . .
 H2B H 0.362776 0.822018 0.774780 0.030 Uiso 1 1 calc R . . . .
 C3 C 0.36959(4) 0.85668(14) 0.5144(3) 0.0266(4) Uani 1 1 d . . . . .
 H3A H 0.348145 0.879746 0.498133 0.032 Uiso 1 1 calc R . . . .
 H3B H 0.382942 0.913422 0.534770 0.032 Uiso 1 1 calc R . . . .
 C4 C 0.38054(4) 0.80323(14) 0.3504(2) 0.0238(4) Uani 1 1 d . . . . .
 H4A H 0.402822 0.788401 0.361553 0.029 Uiso 1 1 calc R . . . .
 H4B H 0.377975 0.846538 0.250807 0.029 Uiso 1 1 calc R . . . .
 C5 C 0.36251(4) 0.70745(13) 0.3158(2) 0.0198(3) Uani 1 1 d . . . . .
 H5 H 0.340560 0.725780 0.292475 0.024 Uiso 1 1 calc R . . . .
 C6 C 0.37481(4) 0.65569(14) 0.1506(2) 0.0216(4) Uani 1 1 d . . . . .
 H6A H 0.359364 0.607312 0.113870 0.026 Uiso 1 1 calc R . . . .
 H6B H 0.376679 0.703918 0.057851 0.026 Uiso 1 1 calc R . . . .
 C7 C 0.40674(4) 0.60428(14) 0.1735(2) 0.0209(4) Uani 1 1 d . . . . .
 H7 H 0.410878 0.564525 0.069293 0.025 Uiso 1 1 calc R . . . .
 C8 C 0.40630(4) 0.53624(13) 0.3325(2) 0.0185(3) Uani 1 1 d . . . . .
 H8 H 0.391053 0.483689 0.309434 0.022 Uiso 1 1 calc R . . . .
 C9 C 0.39554(4) 0.59121(13) 0.4991(2) 0.0190(3) Uani 1 1 d . . . . .
 H9 H 0.410208 0.646086 0.515692 0.023 Uiso 1 1 calc R . . . .
 C10 C 0.36206(4) 0.63700(13) 0.4758(2) 0.0187(3) Uani 1 1 d . . . . .
 C11 C 0.39817(4) 0.52589(16) 0.6627(2) 0.0262(4) Uani 1 1 d . . . . .
 H11A H 0.394508 0.566104 0.765340 0.031 Uiso 1 1 calc R . . . .
 H11B H 0.381737 0.476363 0.658540 0.031 Uiso 1 1 calc R . . . .
 C12 C 0.43026(4) 0.47430(14) 0.6819(2) 0.0230(4) Uani 1 1 d . . . . .
 H12A H 0.446478 0.523119 0.703143 0.028 Uiso 1 1 calc R . . . .
 H12B H 0.429615 0.430475 0.781754 0.028 Uiso 1 1 calc R . . . .
 C13 C 0.43868(4) 0.41526(13) 0.5176(2) 0.0180(3) Uani 1 1 d . . . . .
 C14 C 0.43835(4) 0.48864(13) 0.3634(2) 0.0175(3) Uani 1 1 d . . . . .
 H14 H 0.452917 0.541781 0.394315 0.021 Uiso 1 1 calc R . . . .
 C15 C 0.45357(4) 0.43220(14) 0.2126(2) 0.0208(4) Uani 1 1 d . . . . .
 H15A H 0.463554 0.476809 0.130704 0.025 Uiso 1 1 calc R . . . .
 H15B H 0.438070 0.392930 0.150899 0.025 Uiso 1 1 calc R . . . .
 C16 C 0.47832(4) 0.36607(13) 0.3034(2) 0.0210(3) Uani 1 1 d . . . . .
 H16A H 0.499464 0.386727 0.272046 0.025 Uiso 1 1 calc R . . . .
 H16B H 0.475565 0.298137 0.268167 0.025 Uiso 1 1 calc R . . . .
 C17 C 0.47314(4) 0.37688(12) 0.5043(2) 0.0175(3) Uani 1 1 d . . . . .
 H17 H 0.487001 0.429805 0.544802 0.021 Uiso 1 1 calc R . . . .
 C18 C 0.41559(4) 0.32995(15) 0.4920(3) 0.0285(4) Uani 1 1 d . . . . .
 H18A H 0.394644 0.355402 0.477183 0.043 Uiso 1 1 calc GR . . . .
 H18B H 0.416162 0.287841 0.592527 0.043 Uiso 1 1 calc GR . . . .
 H18C H 0.421482 0.293121 0.390134 0.043 Uiso 1 1 calc GR . . . .
 C19 C 0.33682(4) 0.55676(14) 0.4476(2) 0.0237(4) Uani 1 1 d . . . . .
 H19A H 0.316721 0.587180 0.427379 0.036 Uiso 1 1 calc GR . . . .
 H19B H 0.335597 0.515889 0.549616 0.036 Uiso 1 1 calc GR . . . .
 H19C H 0.342436 0.517340 0.348424 0.036 Uiso 1 1 calc GR . . . .
 C20 C 0.48208(5) 0.28395(14) 0.6063(3) 0.0242(4) Uani 1 1 d . . . . .
 H20A H 0.466560 0.234986 0.568549 0.029 Uiso 0.486(3) 1 calc R . P A 2
 H20 H 0.470880 0.226634 0.559780 0.029 Uiso 0.514(3) 1 calc R . P A 1
 C21 C 0.47640(5) 0.29387(15) 0.8032(3) 0.0274(4) Uani 1 1 d . . . . .
 H21A H 0.485006 0.355060 0.843528 0.041 Uiso 1 1 calc GR . . . .
 H21B H 0.486493 0.240453 0.863071 0.041 Uiso 1 1 calc GR . . . .
 H21C H 0.454159 0.292312 0.826233 0.041 Uiso 1 1 calc GR . . . .
 C22 C 0.52041(12) 0.2705(4) 0.5830(7) 0.0189(10) Uani 0.514(3) 1 d . . P A 1
 H22C H 0.525899 0.282785 0.461962 0.023 Uiso 0.514(3) 1 calc R . P A 1
 H22D H 0.531019 0.319617 0.653656 0.023 Uiso 0.514(3) 1 calc R . P A 1
 C23 C 0.53259(8) 0.1687(3) 0.6348(5) 0.0220(8) Uani 0.514(3) 1 d . . P A 1
 H23A H 0.553281 0.175645 0.687396 0.026 Uiso 0.514(3) 1 calc R . P A 1
 H23B H 0.518608 0.140900 0.722007 0.026 Uiso 0.514(3) 1 calc R . P A 1
 C24 C 0.53485(10) 0.0988(3) 0.4827(7) 0.0262(9) Uani 0.514(3) 1 d . . P A 1
 H24C H 0.550785 0.122682 0.402281 0.031 Uiso 0.514(3) 1 calc R . P A 1
 H24D H 0.541644 0.035099 0.525137 0.031 Uiso 0.514(3) 1 calc R . P A 1
 C25 C 0.44148(5) 0.72073(18) 0.0421(3) 0.0361(5) Uani 1 1 d . . . . .
 H25A H 0.445233 0.673538 -0.048728 0.054 Uiso 1 1 calc GR . . . .
 H25B H 0.460393 0.757596 0.063349 0.054 Uiso 1 1 calc GR . . . .
 H25C H 0.424933 0.764611 0.006862 0.054 Uiso 1 1 calc GR . . . .
 O1A O 0.54331(6) -0.02282(19) 0.5881(4) 0.0226(7) Uani 0.486(3) 1 d . . P A 2
 H1AA H 0.538198 -0.035291 0.689010 0.034 Uiso 0.486(3) 1 calc GR . P A 2
 C22A C 0.51207(13) 0.2396(4) 0.5656(8) 0.0214(11) Uani 0.486(3) 1 d . . P A 2
 H22A H 0.528385 0.272437 0.632524 0.026 Uiso 0.486(3) 1 calc R . P A 2
 H22B H 0.516588 0.250046 0.442801 0.026 Uiso 0.486(3) 1 calc R . P A 2
 C23A C 0.51345(9) 0.1302(3) 0.6037(6) 0.0264(9) Uani 0.486(3) 1 d . . P A 2
 H23C H 0.508559 0.120108 0.726214 0.032 Uiso 0.486(3) 1 calc R . P A 2
 H23D H 0.497151 0.097717 0.536064 0.032 Uiso 0.486(3) 1 calc R . P A 2
 C24A C 0.54456(10) 0.0811(3) 0.5647(7) 0.0226(9) Uani 0.486(3) 1 d . . P A 2
 H24A H 0.550568 0.095379 0.445166 0.027 Uiso 0.486(3) 1 calc R . P A 2
 H24B H 0.560643 0.108161 0.640891 0.027 Uiso 0.486(3) 1 calc R . P A 2
 O1B O 0.48698(7) 0.0801(3) 0.0652(4) 0.0361(9) Uani 0.509(4) 1 d . . P B 1
 H1BC H 0.495391 0.078359 0.161604 0.054 Uiso 0.509(4) 1 calc GR . P B 1
 O2B O 0.25879(3) 0.24418(10) 0.29856(17) 0.0240(3) Uani 1 1 d . . . . .
 C1B C 0.23621(4) 0.47219(14) -0.1694(3) 0.0260(4) Uani 1 1 d . . . . .
 H1BA H 0.225944 0.535771 -0.162212 0.031 Uiso 1 1 calc R . . . .
 H1BB H 0.249944 0.473316 -0.270737 0.031 Uiso 1 1 calc R . . . .
 C2B C 0.21110(4) 0.39398(15) -0.1977(3) 0.0281(4) Uani 1 1 d . . . . .
 H2BA H 0.221074 0.330544 -0.214781 0.034 Uiso 1 1 calc R . . . .
 H2BB H 0.199008 0.409342 -0.301726 0.034 Uiso 1 1 calc R . . . .
 C3B C 0.18914(4) 0.38936(15) -0.0400(3) 0.0280(4) Uani 1 1 d . . . . .
 H3BA H 0.177732 0.450863 -0.029408 0.034 Uiso 1 1 calc R . . . .
 H3BB H 0.173887 0.337048 -0.056340 0.034 Uiso 1 1 calc R . . . .
 C4B C 0.20794(4) 0.37074(15) 0.1261(3) 0.0250(4) Uani 1 1 d . . . . .
 H4BA H 0.217190 0.305623 0.120309 0.030 Uiso 1 1 calc R . . . .
 H4BB H 0.193718 0.372151 0.225317 0.030 Uiso 1 1 calc R . . . .
 C5B C 0.23428(4) 0.44653(14) 0.1552(2) 0.0226(4) Uani 1 1 d . . . . .
 H5B H 0.223944 0.510269 0.171818 0.027 Uiso 1 1 calc R . . . .
 C6B C 0.25252(4) 0.42460(14) 0.3241(2) 0.0241(4) Uani 1 1 d . . . . .
 H6BA H 0.264671 0.482317 0.355728 0.029 Uiso 1 1 calc R . . . .
 H6BB H 0.237477 0.412604 0.417179 0.029 Uiso 1 1 calc R . . . .
 C7B C 0.27486(4) 0.33649(14) 0.3119(2) 0.0219(3) Uani 1 1 d . . . . .
 H7B H 0.288061 0.335323 0.416911 0.026 Uiso 1 1 calc R . . . .
 C8B C 0.29640(4) 0.34435(13) 0.1522(2) 0.0192(3) Uani 1 1 d . . . . .
 H8B H 0.310769 0.399716 0.171325 0.023 Uiso 1 1 calc R . . . .
 C9B C 0.27792(4) 0.36452(13) -0.0181(2) 0.0185(3) Uani 1 1 d . . . . .
 H9B H 0.263771 0.308470 -0.036124 0.022 Uiso 1 1 calc R . . . .
 C10B C 0.25673(4) 0.45796(13) -0.0044(2) 0.0210(4) Uani 1 1 d . . . . .
 C11B C 0.30085(4) 0.36647(14) -0.1739(2) 0.0230(4) Uani 1 1 d . . . . .
 H11C H 0.314289 0.423873 -0.163470 0.028 Uiso 1 1 calc R . . . .
 H11D H 0.288771 0.373214 -0.280747 0.028 Uiso 1 1 calc R . . . .
 C12B C 0.32181(4) 0.27444(14) -0.1882(2) 0.0226(4) Uani 1 1 d . . . . .
 H12C H 0.308692 0.217728 -0.213003 0.027 Uiso 1 1 calc R . . . .
 H12D H 0.336398 0.282591 -0.284743 0.027 Uiso 1 1 calc R . . . .
 C13B C 0.34051(4) 0.25588(13) -0.0197(2) 0.0186(3) Uani 1 1 d . . . . .
 C14B C 0.31628(4) 0.25219(13) 0.1305(2) 0.0194(3) Uani 1 1 d . . . . .
 H14B H 0.301499 0.199505 0.100324 0.023 Uiso 1 1 calc R . . . .
 C15B C 0.33502(4) 0.21466(15) 0.2874(2) 0.0245(4) Uani 1 1 d . . . . .
 H15C H 0.321473 0.179755 0.368497 0.029 Uiso 1 1 calc R . . . .
 H15D H 0.345227 0.268446 0.348441 0.029 Uiso 1 1 calc R . . . .
 C16B C 0.35963(4) 0.14475(14) 0.2056(2) 0.0247(4) Uani 1 1 d . . . . .
 H16C H 0.355996 0.077772 0.244031 0.030 Uiso 1 1 calc R . . . .
 H16D H 0.380765 0.164028 0.239897 0.030 Uiso 1 1 calc R . . . .
 C17B C 0.35576(4) 0.15248(13) 0.0038(2) 0.0205(3) Uani 1 1 d . . . . .
 H17B H 0.339736 0.104146 -0.029692 0.025 Uiso 1 1 calc R . . . .
 C18B C 0.36559(4) 0.33648(13) 0.0056(3) 0.0232(4) Uani 1 1 d . . . . .
 H18D H 0.355426 0.399306 0.015017 0.035 Uiso 1 1 calc GR . . . .
 H18E H 0.379639 0.336808 -0.092692 0.035 Uiso 1 1 calc GR . . . .
 H18F H 0.377344 0.323583 0.110300 0.035 Uiso 1 1 calc GR . . . .
 C19B C 0.27650(5) 0.55226(14) 0.0158(3) 0.0280(4) Uani 1 1 d . . . . .
 H19D H 0.262790 0.606864 0.038939 0.042 Uiso 1 1 calc GR . . . .
 H19E H 0.288018 0.564197 -0.090082 0.042 Uiso 1 1 calc GR . . . .
 H19F H 0.291021 0.544491 0.110958 0.042 Uiso 1 1 calc GR . . . .
 C20B C 0.38586(4) 0.12654(13) -0.0987(3) 0.0230(4) Uani 1 1 d . . . . .
 H20B H 0.401504 0.178281 -0.078222 0.028 Uiso 1 1 calc R . . . .
 C21B C 0.37938(5) 0.12078(15) -0.2961(3) 0.0284(4) Uani 1 1 d . . . . .
 H21D H 0.362950 0.073784 -0.317773 0.043 Uiso 1 1 calc GR . . . .
 H21E H 0.398224 0.100792 -0.355790 0.043 Uiso 1 1 calc GR . . . .
 H21F H 0.372911 0.184164 -0.337980 0.043 Uiso 1 1 calc GR . . . .
 C22B C 0.40027(5) 0.02697(14) -0.0410(3) 0.0286(4) Uani 1 1 d . . . . .
 H22G H 0.382800 -0.016372 -0.013585 0.034 Uiso 0.491(4) 1 calc R . P B 2
 H22H H 0.410763 -0.000667 -0.142300 0.034 Uiso 0.491(4) 1 calc R . P B 2
 H22E H 0.391643 -0.025391 -0.112468 0.034 Uiso 0.509(4) 1 calc R . P B 1
 H22F H 0.394586 0.013997 0.079519 0.034 Uiso 0.509(4) 1 calc R . P B 1
 C23B C 0.43743(10) 0.0278(3) -0.0590(6) 0.0319(10) Uani 0.509(4) 1 d . . P B 1
 H23G H 0.445051 -0.039362 -0.061767 0.038 Uiso 0.509(4) 1 calc R . P B 1
 H23H H 0.443122 0.058694 -0.168800 0.038 Uiso 0.509(4) 1 calc R . P B 1
 C24B C 0.45306(4) 0.08098(16) 0.0860(3) 0.0275(4) Uani 1 1 d . . . . .
 H24G H 0.447635 0.149987 0.075470 0.033 Uiso 0.491(4) 1 calc R . P B 2
 H24H H 0.466192 0.073205 0.188819 0.033 Uiso 0.491(4) 1 calc R . P B 2
 H24E H 0.445633 0.148395 0.088850 0.033 Uiso 0.509(4) 1 calc R . P B 1
 H24F H 0.447520 0.050241 0.196135 0.033 Uiso 0.509(4) 1 calc R . P B 1
 C25B C 0.24589(5) 0.21047(17) 0.4577(3) 0.0321(4) Uani 1 1 d . . . . .
 H25D H 0.237502 0.145543 0.441864 0.048 Uiso 1 1 calc GR . . . .
 H25E H 0.229330 0.254009 0.494073 0.048 Uiso 1 1 calc GR . . . .
 H25F H 0.262068 0.208952 0.545368 0.048 Uiso 1 1 calc GR . . . .
 O1C O 0.47052(7) 0.0504(2) -0.0672(3) 0.0276(8) Uani 0.491(4) 1 d . . P B 2
 H1C H 0.482482 0.005351 -0.041006 0.041 Uiso 0.491(4) 1 calc GR . P B 2
 C23C C 0.42298(9) 0.0206(3) 0.1078(6) 0.0271(9) Uani 0.491(4) 1 d . . P B 2
 H23E H 0.428802 -0.047793 0.124030 0.032 Uiso 0.491(4) 1 calc R . P B 2
 H23F H 0.412340 0.042037 0.213296 0.032 Uiso 0.491(4) 1 calc R . P B 2


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 O1 H1 0.8200 . ?
 O1 C24 1.416(6) . ?
 O2 C7 1.432(2) . ?
 O2 C25 1.414(2) . ?
 C1 H1A 0.9700 . ?
 C1 H1B 0.9700 . ?
 C1 C2 1.521(3) . ?
 C1 C10 1.547(2) . ?
 C2 H2A 0.9700 . ?
 C2 H2B 0.9700 . ?
 C2 C3 1.530(3) . ?
 C3 H3A 0.9700 . ?
 C3 H3B 0.9700 . ?
 C3 C4 1.523(3) . ?
 C4 H4A 0.9700 . ?
 C4 H4B 0.9700 . ?
 C4 C5 1.534(2) . ?
 C5 H5 0.9800 . ?
 C5 C6 1.539(2) . ?
 C5 C10 1.556(2) . ?
 C6 H6A 0.9700 . ?
 C6 H6B 0.9700 . ?
 C6 C7 1.534(2) . ?
 C7 H7 0.9800 . ?
 C7 C8 1.529(2) . ?
 C8 H8 0.9800 . ?
 C8 C9 1.548(2) . ?
 C8 C14 1.524(2) . ?
 C9 H9 0.9800 . ?
 C9 C10 1.561(2) . ?
 C9 C11 1.540(2) . ?
 C10 C19 1.544(2) . ?
 C11 H11A 0.9700 . ?
 C11 H11B 0.9700 . ?
 C11 C12 1.538(2) . ?
 C12 H12A 0.9700 . ?
 C12 H12B 0.9700 . ?
 C12 C13 1.535(2) . ?
 C13 C14 1.546(2) . ?
 C13 C17 1.555(2) . ?
 C13 C18 1.531(2) . ?
 C14 H14 0.9800 . ?
 C14 C15 1.530(2) . ?
 C15 H15A 0.9700 . ?
 C15 H15B 0.9700 . ?
 C15 C16 1.547(2) . ?
 C16 H16A 0.9700 . ?
 C16 H16B 0.9700 . ?
 C16 C17 1.561(2) . ?
 C17 H17 0.9800 . ?
 C17 C20 1.533(2) . ?
 C18 H18A 0.9600 . ?
 C18 H18B 0.9600 . ?
 C18 H18C 0.9600 . ?
 C19 H19A 0.9600 . ?
 C19 H19B 0.9600 . ?
 C19 H19C 0.9600 . ?
 C20 H20A 0.9800 . ?
 C20 H20 0.9800 . ?
 C20 C21 1.533(3) . ?
 C20 C22 1.645(5) . ?
 C20 C22A 1.442(6) . ?
 C21 H21A 0.9600 . ?
 C21 H21B 0.9600 . ?
 C21 H21C 0.9600 . ?
 C22 H22C 0.9700 . ?
 C22 H22D 0.9700 . ?
 C22 C23 1.531(6) . ?
 C23 H23A 0.9700 . ?
 C23 H23B 0.9700 . ?
 C23 C24 1.506(6) . ?
 C24 H24C 0.9700 . ?
 C24 H24D 0.9700 . ?
 C25 H25A 0.9600 . ?
 C25 H25B 0.9600 . ?
 C25 H25C 0.9600 . ?
 O1A H1AA 0.8200 . ?
 O1A C24A 1.426(5) . ?
 C22A H22A 0.9700 . ?
 C22A H22B 0.9700 . ?
 C22A C23A 1.519(7) . ?
 C23A H23C 0.9700 . ?
 C23A H23D 0.9700 . ?
 C23A C24A 1.509(5) . ?
 C24A H24A 0.9700 . ?
 C24A H24B 0.9700 . ?
 O1B H1BC 0.8200 . ?
 O1B C24B 1.448(3) . ?
 O2B C7B 1.432(2) . ?
 O2B C25B 1.412(2) . ?
 C1B H1BA 0.9700 . ?
 C1B H1BB 0.9700 . ?
 C1B C2B 1.521(3) . ?
 C1B C10B 1.547(3) . ?
 C2B H2BA 0.9700 . ?
 C2B H2BB 0.9700 . ?
 C2B C3B 1.526(3) . ?
 C3B H3BA 0.9700 . ?
 C3B H3BB 0.9700 . ?
 C3B C4B 1.522(3) . ?
 C4B H4BA 0.9700 . ?
 C4B H4BB 0.9700 . ?
 C4B C5B 1.536(2) . ?
 C5B H5B 0.9800 . ?
 C5B C6B 1.537(3) . ?
 C5B C10B 1.557(2) . ?
 C6B H6BA 0.9700 . ?
 C6B H6BB 0.9700 . ?
 C6B C7B 1.531(3) . ?
 C7B H7B 0.9800 . ?
 C7B C8B 1.530(2) . ?
 C8B H8B 0.9800 . ?
 C8B C9B 1.546(2) . ?
 C8B C14B 1.520(2) . ?
 C9B H9B 0.9800 . ?
 C9B C10B 1.560(2) . ?
 C9B C11B 1.539(2) . ?
 C10B C19B 1.540(2) . ?
 C11B H11C 0.9700 . ?
 C11B H11D 0.9700 . ?
 C11B C12B 1.539(2) . ?
 C12B H12C 0.9700 . ?
 C12B H12D 0.9700 . ?
 C12B C13B 1.536(2) . ?
 C13B C14B 1.543(2) . ?
 C13B C17B 1.559(2) . ?
 C13B C18B 1.540(2) . ?
 C14B H14B 0.9800 . ?
 C14B C15B 1.528(2) . ?
 C15B H15C 0.9700 . ?
 C15B H15D 0.9700 . ?
 C15B C16B 1.545(3) . ?
 C16B H16C 0.9700 . ?
 C16B H16D 0.9700 . ?
 C16B C17B 1.557(2) . ?
 C17B H17B 0.9800 . ?
 C17B C20B 1.539(2) . ?
 C18B H18D 0.9600 . ?
 C18B H18E 0.9600 . ?
 C18B H18F 0.9600 . ?
 C19B H19D 0.9600 . ?
 C19B H19E 0.9600 . ?
 C19B H19F 0.9600 . ?
 C20B H20B 0.9800 . ?
 C20B C21B 1.538(3) . ?
 C20B C22B 1.551(3) . ?
 C21B H21D 0.9600 . ?
 C21B H21E 0.9600 . ?
 C21B H21F 0.9600 . ?
 C22B H22G 0.9700 . ?
 C22B H22H 0.9700 . ?
 C22B H22E 0.9700 . ?
 C22B H22F 0.9700 . ?
 C22B C23B 1.582(4) . ?
 C22B C23C 1.495(4) . ?
 C23B H23G 0.9700 . ?
 C23B H23H 0.9700 . ?
 C23B C24B 1.482(5) . ?
 C24B H24G 0.9700 . ?
 C24B H24H 0.9700 . ?
 C24B H24E 0.9700 . ?
 C24B H24F 0.9700 . ?
 C24B O1C 1.448(3) . ?
 C24B C23C 1.527(4) . ?
 C25B H25D 0.9600 . ?
 C25B H25E 0.9600 . ?
 C25B H25F 0.9600 . ?
 O1C H1C 0.8200 . ?
 C23C H23E 0.9700 . ?
 C23C H23F 0.9700 . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 C24 O1 H1 109.5 . . ?
 C25 O2 C7 113.90(15) . . ?
 H1A C1 H1B 107.6 . . ?
 C2 C1 H1A 108.7 . . ?
 C2 C1 H1B 108.7 . . ?
 C2 C1 C10 114.41(14) . . ?
 C10 C1 H1A 108.7 . . ?
 C10 C1 H1B 108.7 . . ?
 C1 C2 H2A 109.7 . . ?
 C1 C2 H2B 109.7 . . ?
 C1 C2 C3 110.02(15) . . ?
 H2A C2 H2B 108.2 . . ?
 C3 C2 H2A 109.7 . . ?
 C3 C2 H2B 109.7 . . ?
 C2 C3 H3A 109.5 . . ?
 C2 C3 H3B 109.5 . . ?
 H3A C3 H3B 108.1 . . ?
 C4 C3 C2 110.57(15) . . ?
 C4 C3 H3A 109.5 . . ?
 C4 C3 H3B 109.5 . . ?
 C3 C4 H4A 108.9 . . ?
 C3 C4 H4B 108.9 . . ?
 C3 C4 C5 113.33(15) . . ?
 H4A C4 H4B 107.7 . . ?
 C5 C4 H4A 108.9 . . ?
 C5 C4 H4B 108.9 . . ?
 C4 C5 H5 106.8 . . ?
 C4 C5 C6 111.22(15) . . ?
 C4 C5 C10 113.15(14) . . ?
 C6 C5 H5 106.8 . . ?
 C6 C5 C10 111.69(14) . . ?
 C10 C5 H5 106.8 . . ?
 C5 C6 H6A 108.7 . . ?
 C5 C6 H6B 108.7 . . ?
 H6A C6 H6B 107.6 . . ?
 C7 C6 C5 114.43(14) . . ?
 C7 C6 H6A 108.7 . . ?
 C7 C6 H6B 108.7 . . ?
 O2 C7 C6 113.33(15) . . ?
 O2 C7 H7 108.4 . . ?
 O2 C7 C8 107.22(13) . . ?
 C6 C7 H7 108.4 . . ?
 C8 C7 C6 110.87(14) . . ?
 C8 C7 H7 108.4 . . ?
 C7 C8 H8 107.8 . . ?
 C7 C8 C9 111.54(14) . . ?
 C9 C8 H8 107.8 . . ?
 C14 C8 C7 111.72(14) . . ?
 C14 C8 H8 107.8 . . ?
 C14 C8 C9 109.88(13) . . ?
 C8 C9 H9 106.7 . . ?
 C8 C9 C10 111.53(13) . . ?
 C10 C9 H9 106.7 . . ?
 C11 C9 C8 111.74(14) . . ?
 C11 C9 H9 106.7 . . ?
 C11 C9 C10 112.90(14) . . ?
 C1 C10 C5 108.43(14) . . ?
 C1 C10 C9 112.16(14) . . ?
 C5 C10 C9 108.96(13) . . ?
 C19 C10 C1 106.33(14) . . ?
 C19 C10 C5 109.51(14) . . ?
 C19 C10 C9 111.38(14) . . ?
 C9 C11 H11A 108.8 . . ?
 C9 C11 H11B 108.8 . . ?
 H11A C11 H11B 107.7 . . ?
 C12 C11 C9 113.89(15) . . ?
 C12 C11 H11A 108.8 . . ?
 C12 C11 H11B 108.8 . . ?
 C11 C12 H12A 109.3 . . ?
 C11 C12 H12B 109.3 . . ?
 H12A C12 H12B 108.0 . . ?
 C13 C12 C11 111.50(14) . . ?
 C13 C12 H12A 109.3 . . ?
 C13 C12 H12B 109.3 . . ?
 C12 C13 C14 106.61(14) . . ?
 C12 C13 C17 116.62(14) . . ?
 C14 C13 C17 100.10(13) . . ?
 C18 C13 C12 110.68(15) . . ?
 C18 C13 C14 112.69(15) . . ?
 C18 C13 C17 109.75(14) . . ?
 C8 C14 C13 113.65(14) . . ?
 C8 C14 H14 106.6 . . ?
 C8 C14 C15 118.18(14) . . ?
 C13 C14 H14 106.6 . . ?
 C15 C14 C13 104.39(14) . . ?
 C15 C14 H14 106.6 . . ?
 C14 C15 H15A 111.0 . . ?
 C14 C15 H15B 111.0 . . ?
 C14 C15 C16 103.82(13) . . ?
 H15A C15 H15B 109.0 . . ?
 C16 C15 H15A 111.0 . . ?
 C16 C15 H15B 111.0 . . ?
 C15 C16 H16A 110.3 . . ?
 C15 C16 H16B 110.3 . . ?
 C15 C16 C17 107.01(13) . . ?
 H16A C16 H16B 108.6 . . ?
 C17 C16 H16A 110.3 . . ?
 C17 C16 H16B 110.3 . . ?
 C13 C17 C16 103.21(14) . . ?
 C13 C17 H17 107.2 . . ?
 C16 C17 H17 107.2 . . ?
 C20 C17 C13 118.42(15) . . ?
 C20 C17 C16 112.90(14) . . ?
 C20 C17 H17 107.2 . . ?
 C13 C18 H18A 109.5 . . ?
 C13 C18 H18B 109.5 . . ?
 C13 C18 H18C 109.5 . . ?
 H18A C18 H18B 109.5 . . ?
 H18A C18 H18C 109.5 . . ?
 H18B C18 H18C 109.5 . . ?
 C10 C19 H19A 109.5 . . ?
 C10 C19 H19B 109.5 . . ?
 C10 C19 H19C 109.5 . . ?
 H19A C19 H19B 109.5 . . ?
 H19A C19 H19C 109.5 . . ?
 H19B C19 H19C 109.5 . . ?
 C17 C20 H20A 104.1 . . ?
 C17 C20 H20 110.6 . . ?
 C17 C20 C22 106.3(2) . . ?
 C21 C20 C17 112.91(15) . . ?
 C21 C20 H20A 104.1 . . ?
 C21 C20 H20 110.6 . . ?
 C21 C20 C22 105.7(2) . . ?
 C22 C20 H20 110.6 . . ?
 C22A C20 C17 117.0(3) . . ?
 C22A C20 H20A 104.1 . . ?
 C22A C20 C21 112.8(3) . . ?
 C20 C21 H21A 109.5 . . ?
 C20 C21 H21B 109.5 . . ?
 C20 C21 H21C 109.5 . . ?
 H21A C21 H21B 109.5 . . ?
 H21A C21 H21C 109.5 . . ?
 H21B C21 H21C 109.5 . . ?
 C20 C22 H22C 108.8 . . ?
 C20 C22 H22D 108.8 . . ?
 H22C C22 H22D 107.7 . . ?
 C23 C22 C20 113.9(4) . . ?
 C23 C22 H22C 108.8 . . ?
 C23 C22 H22D 108.8 . . ?
 C22 C23 H23A 109.0 . . ?
 C22 C23 H23B 109.0 . . ?
 H23A C23 H23B 107.8 . . ?
 C24 C23 C22 113.1(4) . . ?
 C24 C23 H23A 109.0 . . ?
 C24 C23 H23B 109.0 . . ?
 O1 C24 C23 113.3(3) . . ?
 O1 C24 H24C 108.9 . . ?
 O1 C24 H24D 108.9 . . ?
 C23 C24 H24C 108.9 . . ?
 C23 C24 H24D 108.9 . . ?
 H24C C24 H24D 107.7 . . ?
 O2 C25 H25A 109.5 . . ?
 O2 C25 H25B 109.5 . . ?
 O2 C25 H25C 109.5 . . ?
 H25A C25 H25B 109.5 . . ?
 H25A C25 H25C 109.5 . . ?
 H25B C25 H25C 109.5 . . ?
 C24A O1A H1AA 109.5 . . ?
 C20 C22A H22A 108.8 . . ?
 C20 C22A H22B 108.8 . . ?
 C20 C22A C23A 113.8(4) . . ?
 H22A C22A H22B 107.7 . . ?
 C23A C22A H22A 108.8 . . ?
 C23A C22A H22B 108.8 . . ?
 C22A C23A H23C 108.4 . . ?
 C22A C23A H23D 108.4 . . ?
 H23C C23A H23D 107.5 . . ?
 C24A C23A C22A 115.4(4) . . ?
 C24A C23A H23C 108.4 . . ?
 C24A C23A H23D 108.4 . . ?
 O1A C24A C23A 112.4(3) . . ?
 O1A C24A H24A 109.1 . . ?
 O1A C24A H24B 109.1 . . ?
 C23A C24A H24A 109.1 . . ?
 C23A C24A H24B 109.1 . . ?
 H24A C24A H24B 107.9 . . ?
 C24B O1B H1BC 109.5 . . ?
 C25B O2B C7B 114.05(15) . . ?
 H1BA C1B H1BB 107.5 . . ?
 C2B C1B H1BA 108.5 . . ?
 C2B C1B H1BB 108.5 . . ?
 C2B C1B C10B 115.01(16) . . ?
 C10B C1B H1BA 108.5 . . ?
 C10B C1B H1BB 108.5 . . ?
 C1B C2B H2BA 109.6 . . ?
 C1B C2B H2BB 109.6 . . ?
 C1B C2B C3B 110.08(16) . . ?
 H2BA C2B H2BB 108.2 . . ?
 C3B C2B H2BA 109.6 . . ?
 C3B C2B H2BB 109.6 . . ?
 C2B C3B H3BA 109.6 . . ?
 C2B C3B H3BB 109.6 . . ?
 H3BA C3B H3BB 108.1 . . ?
 C4B C3B C2B 110.40(15) . . ?
 C4B C3B H3BA 109.6 . . ?
 C4B C3B H3BB 109.6 . . ?
 C3B C4B H4BA 109.0 . . ?
 C3B C4B H4BB 109.0 . . ?
 C3B C4B C5B 112.95(17) . . ?
 H4BA C4B H4BB 107.8 . . ?
 C5B C4B H4BA 109.0 . . ?
 C5B C4B H4BB 109.0 . . ?
 C4B C5B H5B 106.7 . . ?
 C4B C5B C6B 110.94(16) . . ?
 C4B C5B C10B 113.47(15) . . ?
 C6B C5B H5B 106.7 . . ?
 C6B C5B C10B 111.86(14) . . ?
 C10B C5B H5B 106.7 . . ?
 C5B C6B H6BA 108.7 . . ?
 C5B C6B H6BB 108.7 . . ?
 H6BA C6B H6BB 107.6 . . ?
 C7B C6B C5B 114.33(15) . . ?
 C7B C6B H6BA 108.7 . . ?
 C7B C6B H6BB 108.7 . . ?
 O2B C7B C6B 113.36(14) . . ?
 O2B C7B H7B 108.4 . . ?
 O2B C7B C8B 106.76(14) . . ?
 C6B C7B H7B 108.4 . . ?
 C8B C7B C6B 111.33(15) . . ?
 C8B C7B H7B 108.4 . . ?
 C7B C8B H8B 107.8 . . ?
 C7B C8B C9B 112.57(14) . . ?
 C9B C8B H8B 107.8 . . ?
 C14B C8B C7B 111.13(14) . . ?
 C14B C8B H8B 107.8 . . ?
 C14B C8B C9B 109.63(14) . . ?
 C8B C9B H9B 106.9 . . ?
 C8B C9B C10B 112.32(14) . . ?
 C10B C9B H9B 106.9 . . ?
 C11B C9B C8B 109.64(13) . . ?
 C11B C9B H9B 106.9 . . ?
 C11B C9B C10B 113.70(14) . . ?
 C1B C10B C5B 108.03(14) . . ?
 C1B C10B C9B 111.77(14) . . ?
 C5B C10B C9B 108.88(14) . . ?
 C19B C10B C1B 106.48(15) . . ?
 C19B C10B C5B 109.74(15) . . ?
 C19B C10B C9B 111.84(14) . . ?
 C9B C11B H11C 108.8 . . ?
 C9B C11B H11D 108.8 . . ?
 C9B C11B C12B 113.97(15) . . ?
 H11C C11B H11D 107.7 . . ?
 C12B C11B H11C 108.8 . . ?
 C12B C11B H11D 108.8 . . ?
 C11B C12B H12C 109.3 . . ?
 C11B C12B H12D 109.3 . . ?
 H12C C12B H12D 107.9 . . ?
 C13B C12B C11B 111.82(14) . . ?
 C13B C12B H12C 109.3 . . ?
 C13B C12B H12D 109.3 . . ?
 C12B C13B C14B 106.73(13) . . ?
 C12B C13B C17B 117.36(14) . . ?
 C12B C13B C18B 110.19(15) . . ?
 C14B C13B C17B 99.26(14) . . ?
 C18B C13B C14B 112.92(14) . . ?
 C18B C13B C17B 109.98(14) . . ?
 C8B C14B C13B 115.07(14) . . ?
 C8B C14B H14B 105.9 . . ?
 C8B C14B C15B 118.59(15) . . ?
 C13B C14B H14B 105.9 . . ?
 C15B C14B C13B 104.51(14) . . ?
 C15B C14B H14B 105.9 . . ?
 C14B C15B H15C 111.0 . . ?
 C14B C15B H15D 111.0 . . ?
 C14B C15B C16B 103.77(14) . . ?
 H15C C15B H15D 109.0 . . ?
 C16B C15B H15C 111.0 . . ?
 C16B C15B H15D 111.0 . . ?
 C15B C16B H16C 110.4 . . ?
 C15B C16B H16D 110.4 . . ?
 C15B C16B C17B 106.85(15) . . ?
 H16C C16B H16D 108.6 . . ?
 C17B C16B H16C 110.4 . . ?
 C17B C16B H16D 110.4 . . ?
 C13B C17B H17B 106.7 . . ?
 C16B C17B C13B 102.66(14) . . ?
 C16B C17B H17B 106.7 . . ?
 C20B C17B C13B 119.48(15) . . ?
 C20B C17B C16B 113.78(15) . . ?
 C20B C17B H17B 106.7 . . ?
 C13B C18B H18D 109.5 . . ?
 C13B C18B H18E 109.5 . . ?
 C13B C18B H18F 109.5 . . ?
 H18D C18B H18E 109.5 . . ?
 H18D C18B H18F 109.5 . . ?
 H18E C18B H18F 109.5 . . ?
 C10B C19B H19D 109.5 . . ?
 C10B C19B H19E 109.5 . . ?
 C10B C19B H19F 109.5 . . ?
 H19D C19B H19E 109.5 . . ?
 H19D C19B H19F 109.5 . . ?
 H19E C19B H19F 109.5 . . ?
 C17B C20B H20B 108.4 . . ?
 C17B C20B C22B 112.44(15) . . ?
 C21B C20B C17B 111.39(15) . . ?
 C21B C20B H20B 108.4 . . ?
 C21B C20B C22B 107.82(16) . . ?
 C22B C20B H20B 108.4 . . ?
 C20B C21B H21D 109.5 . . ?
 C20B C21B H21E 109.5 . . ?
 C20B C21B H21F 109.5 . . ?
 H21D C21B H21E 109.5 . . ?
 H21D C21B H21F 109.5 . . ?
 H21E C21B H21F 109.5 . . ?
 C20B C22B H22G 107.0 . . ?
 C20B C22B H22H 107.0 . . ?
 C20B C22B H22E 109.4 . . ?
 C20B C22B H22F 109.4 . . ?
 C20B C22B C23B 111.2(2) . . ?
 H22G C22B H22H 106.7 . . ?
 H22E C22B H22F 108.0 . . ?
 C23B C22B H22E 109.4 . . ?
 C23B C22B H22F 109.4 . . ?
 C23C C22B C20B 121.5(2) . . ?
 C23C C22B H22G 107.0 . . ?
 C23C C22B H22H 107.0 . . ?
 C22B C23B H23G 109.1 . . ?
 C22B C23B H23H 109.1 . . ?
 H23G C23B H23H 107.8 . . ?
 C24B C23B C22B 112.6(3) . . ?
 C24B C23B H23G 109.1 . . ?
 C24B C23B H23H 109.1 . . ?
 O1B C24B C23B 111.0(2) . . ?
 O1B C24B H24E 109.4 . . ?
 O1B C24B H24F 109.4 . . ?
 C23B C24B H24E 109.4 . . ?
 C23B C24B H24F 109.4 . . ?
 H24G C24B H24H 108.0 . . ?
 H24E C24B H24F 108.0 . . ?
 O1C C24B H24G 109.4 . . ?
 O1C C24B H24H 109.4 . . ?
 O1C C24B C23C 111.2(2) . . ?
 C23C C24B H24G 109.4 . . ?
 C23C C24B H24H 109.4 . . ?
 O2B C25B H25D 109.5 . . ?
 O2B C25B H25E 109.5 . . ?
 O2B C25B H25F 109.5 . . ?
 H25D C25B H25E 109.5 . . ?
 H25D C25B H25F 109.5 . . ?
 H25E C25B H25F 109.5 . . ?
 C24B O1C H1C 109.5 . . ?
 C22B C23C C24B 115.0(3) . . ?
 C22B C23C H23E 108.5 . . ?
 C22B C23C H23F 108.5 . . ?
 C24B C23C H23E 108.5 . . ?
 C24B C23C H23F 108.5 . . ?
 H23E C23C H23F 107.5 . . ?

