data_zhengz15cult
_audit_creation_date              2017-08-18
_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. (2008). Acta Cryst. A64, 112-122.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common             ?
_chemical_name_systematic
;
 ? 
;
_chemical_formula_moiety          'C34 H30 N3, F6 P, 0.2(H2 O)'
_chemical_formula_sum             'C34 H30.40 F6 N3 O0.20 P'
_chemical_formula_weight          629.18
_chemical_melting_point           ?
_chemical_oxdiff_formula          'PF6 C36 H30 N3'
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'
 'F' 'F' 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0311 0.0180 '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'
 '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            15
_space_group_name_H-M_alt         'I 1 2/a 1'
_space_group_name_Hall            '-I 2ya'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, y, -z'
 'x+1/2, y+1/2, z+1/2'
 '-x+1, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x-1/2, -y, z'
 '-x+1/2, -y+1/2, -z+1/2'
 'x, -y+1/2, z+1/2'

_cell_length_a                    19.7645(5)
_cell_length_b                    9.0992(3)
_cell_length_c                    32.4360(10)
_cell_angle_alpha                 90
_cell_angle_beta                  92.262(2)
_cell_angle_gamma                 90
_cell_volume                      5828.8(3)
_cell_formula_units_Z             8
_cell_measurement_reflns_used     4539
_cell_measurement_temperature     99.97(11)
_cell_measurement_theta_max       74.1280
_cell_measurement_theta_min       4.4590
_shelx_estimated_absorpt_T_max    ?
_shelx_estimated_absorpt_T_min    ?
_exptl_absorpt_coefficient_mu     1.444
_exptl_absorpt_correction_T_max   1.00000
_exptl_absorpt_correction_T_min   0.83586
_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             red
_exptl_crystal_colour_primary     red
_exptl_crystal_density_diffrn     1.434
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_description        needle
_exptl_crystal_F_000              2608
_exptl_crystal_preparation        ?
_exptl_crystal_size_max           0.3
_exptl_crystal_size_mid           0.04
_exptl_crystal_size_min           0.02
_exptl_special_details
;
 ? 
;
_exptl_transmission_factor_max    ?
_exptl_transmission_factor_min    ?
_diffrn_reflns_av_R_equivalents   0.0421
_diffrn_reflns_av_unetI/netI      0.0396
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max        20
_diffrn_reflns_limit_h_min        -23
_diffrn_reflns_limit_k_max        10
_diffrn_reflns_limit_k_min        -10
_diffrn_reflns_limit_l_max        38
_diffrn_reflns_limit_l_min        -38
_diffrn_reflns_number             15971
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full         66.500
_diffrn_reflns_theta_max          67.494
_diffrn_reflns_theta_min          4.478
_diffrn_ambient_environment       N~2~
_diffrn_ambient_temperature       99.97(11)
_diffrn_detector                  'CCD plate'
_diffrn_detector_area_resol_mean  10.3577
_diffrn_detector_type             Atlas
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω     98.00 132.00   1.00   10.00    --  107.97 -45.00 120.00   34
  2  ω    -70.00  34.00   1.00    5.00    --  -40.20  57.00-120.00  104
  3  ω    -70.00  34.00   1.00    5.00    --  -40.20  57.00   0.00  104
  4  ω    -74.00  39.00   1.00    5.00    --  -40.20  77.00  90.00  113
  5  ω     72.00 178.00   1.00   10.00    --  107.97  25.00 148.00  106
  6  ω     74.00 178.00   1.00   10.00    --  107.97  77.00  60.00  104
  7  ω     80.00 177.00   1.00   10.00    --  107.97  45.00-150.00   97
  8  ω     34.00 121.00   1.00   10.00    --  107.97-125.00 -60.00   87
  9  ω     33.00  63.00   1.00   10.00    --  107.97 -45.00 120.00   30
 10  ω     29.00 126.00   1.00   10.00    --  107.97 -77.00 120.00   97
 11  ω     33.00 108.00   1.00   10.00    --  107.97-125.00   0.00   75
 12  ω     24.00 109.00   1.00   10.00    --  107.97 -94.00  30.00   85
;
_diffrn_measurement_device        'kappa diffractometer'
_diffrn_measurement_device_type   'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method        'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11       0.0207968000
_diffrn_orient_matrix_UB_12       -0.1601760000
_diffrn_orient_matrix_UB_13       0.0092909000
_diffrn_orient_matrix_UB_21       0.0568281000
_diffrn_orient_matrix_UB_22       0.0547959000
_diffrn_orient_matrix_UB_23       0.0300647000
_diffrn_orient_matrix_UB_31       -0.0492261000
_diffrn_orient_matrix_UB_32       -0.0043698000
_diffrn_orient_matrix_UB_33       0.0356127000
_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_current            0.80
_diffrn_source_power              0.040
_diffrn_source_target             Cu
_diffrn_source_type               'SuperNova (Cu) X-ray Source'
_diffrn_source_voltage            50
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_full     .
_reflns_Friedel_fraction_max      .
_reflns_number_gt                 4054
_reflns_number_total              5226
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric  1
_reflns_odcompleteness_theta      67.46
_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     'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max          0.308
_refine_diff_density_min          -0.363
_refine_diff_density_rms          0.053
_refine_ls_extinction_coef        .
_refine_ls_extinction_method      none
_refine_ls_goodness_of_fit_ref    1.004
_refine_ls_hydrogen_treatment     constr
_refine_ls_matrix_type            full
_refine_ls_number_parameters      422
_refine_ls_number_reflns          5226
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0618
_refine_ls_R_factor_gt            0.0445
_refine_ls_restrained_S_all       1.004
_refine_ls_shift/su_max           0.001
_refine_ls_shift/su_mean          0.000
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0540P)²+5.2000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme       calc
_refine_ls_wR_factor_gt           0.1054
_refine_ls_wR_factor_ref          0.1146
_refine_special_details           ?
_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, All O(H,H) groups
2. Others
 Fixed Sof: F3(0.8) F3A(0.2) F4(0.8) F4A(0.2) F5(0.8) F5A(0.2) F6(0.8)
 F6A(0.2) O1(0.2) H1D(0.2) H1E(0.2)
3.a Free rotating group:
 O1(H1D,H1E)
3.b Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C12(H12), C13(H13),
 C16(H16), C17(H17), C19(H19), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26),
  C28(H28), C29(H29), C30(H30), C31(H31), C32(H32)
3.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C34(H34A,H34B,H34C)
;
_atom_sites_solution_hydrogens    mixed
_atom_sites_solution_primary      direct
_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
 N1 N 0.13310(8) 0.6578(2) 0.46378(5) 0.0289(4) Uani 1 1 d . . . . .
 N2 N 0.57089(8) 0.33392(19) 0.34967(5) 0.0225(4) Uani 1 1 d . . . . .
 N3 N 0.80725(8) 0.3340(2) 0.30447(5) 0.0245(4) Uani 1 1 d . . . . .
 C1 C 0.06219(10) 0.6561(3) 0.47686(7) 0.0370(6) Uani 1 1 d . . . . .
 H1A H 0.0336 0.6060 0.4559 0.055 Uiso 1 1 calc GR . . . .
 H1B H 0.0463 0.7572 0.4802 0.055 Uiso 1 1 calc GR . . . .
 H1C H 0.0598 0.6038 0.5032 0.055 Uiso 1 1 calc GR . . . .
 C2 C 0.16698(10) 0.5300(3) 0.46024(6) 0.0302(5) Uani 1 1 d . . . . .
 H2 H 0.1449 0.4398 0.4657 0.036 Uiso 1 1 calc R . . . .
 C3 C 0.23348(10) 0.5293(3) 0.44880(6) 0.0276(5) Uani 1 1 d . . . . .
 H3 H 0.2570 0.4387 0.4466 0.033 Uiso 1 1 calc R . . . .
 C4 C 0.26634(10) 0.6610(3) 0.44047(6) 0.0256(5) Uani 1 1 d . . . . .
 C5 C 0.22936(10) 0.7912(3) 0.44476(7) 0.0294(5) Uani 1 1 d . . . . .
 H5 H 0.2502 0.8833 0.4398 0.035 Uiso 1 1 calc R . . . .
 C6 C 0.16331(10) 0.7864(3) 0.45608(7) 0.0306(5) Uani 1 1 d . . . . .
 H6 H 0.1386 0.8753 0.4585 0.037 Uiso 1 1 calc R . . . .
 C7 C 0.33668(10) 0.6694(3) 0.42823(6) 0.0255(5) Uani 1 1 d . . . . .
 H7 H 0.3583 0.7627 0.4293 0.031 Uiso 1 1 calc R . . . .
 C8 C 0.37250(10) 0.5550(2) 0.41564(6) 0.0246(4) Uani 1 1 d . . . . .
 H8 H 0.3507 0.4619 0.4152 0.029 Uiso 1 1 calc R . . . .
 C9 C 0.53451(9) 0.4407(2) 0.36968(6) 0.0216(4) Uani 1 1 d . . . . .
 C10 C 0.46837(9) 0.4361(2) 0.38312(6) 0.0223(4) Uani 1 1 d . . . . .
 H10 H 0.4414 0.3503 0.3792 0.027 Uiso 1 1 calc R . . . .
 C11 C 0.44266(9) 0.5599(2) 0.40237(6) 0.0241(4) Uani 1 1 d . . . . .
 C12 C 0.48380(10) 0.6851(2) 0.40893(6) 0.0264(5) Uani 1 1 d . . . . .
 H12 H 0.4658 0.7685 0.4223 0.032 Uiso 1 1 calc R . . . .
 C13 C 0.54979(10) 0.6887(2) 0.39626(7) 0.0258(5) Uani 1 1 d . . . . .
 H13 H 0.5773 0.7730 0.4013 0.031 Uiso 1 1 calc R . . . .
 C14 C 0.57540(9) 0.5670(2) 0.37592(6) 0.0228(4) Uani 1 1 d . . . . .
 C15 C 0.63998(9) 0.5329(2) 0.35893(6) 0.0217(4) Uani 1 1 d . . . . .
 C16 C 0.70071(9) 0.6103(2) 0.35579(6) 0.0237(4) Uani 1 1 d . . . . .
 H16 H 0.7048 0.7081 0.3658 0.028 Uiso 1 1 calc R . . . .
 C17 C 0.75478(10) 0.5422(2) 0.33784(6) 0.0245(4) Uani 1 1 d . . . . .
 H17 H 0.7961 0.5943 0.3356 0.029 Uiso 1 1 calc R . . . .
 C18 C 0.74983(9) 0.3977(2) 0.32287(6) 0.0230(4) Uani 1 1 d . . . . .
 C19 C 0.68981(9) 0.3180(2) 0.32563(6) 0.0226(4) Uani 1 1 d . . . . .
 H19 H 0.6860 0.2201 0.3156 0.027 Uiso 1 1 calc R . . . .
 C20 C 0.63535(9) 0.3885(2) 0.34378(6) 0.0211(4) Uani 1 1 d . . . . .
 C21 C 0.82275(9) 0.1833(2) 0.30746(6) 0.0219(4) Uani 1 1 d . . . . .
 C22 C 0.80717(10) 0.0996(3) 0.34183(7) 0.0271(5) Uani 1 1 d . . . . .
 H22 H 0.7853 0.1449 0.3641 0.033 Uiso 1 1 calc R . . . .
 C23 C 0.82304(10) -0.0481(3) 0.34402(7) 0.0326(5) Uani 1 1 d . . . . .
 H23 H 0.8121 -0.1033 0.3677 0.039 Uiso 1 1 calc R . . . .
 C24 C 0.85505(10) -0.1166(3) 0.31169(8) 0.0349(6) Uani 1 1 d . . . . .
 H24 H 0.8657 -0.2183 0.3130 0.042 Uiso 1 1 calc R . . . .
 C25 C 0.87090(10) -0.0340(3) 0.27779(7) 0.0320(5) Uani 1 1 d . . . . .
 H25 H 0.8927 -0.0799 0.2556 0.038 Uiso 1 1 calc R . . . .
 C26 C 0.85572(9) 0.1140(2) 0.27536(7) 0.0259(5) Uani 1 1 d . . . . .
 H26 H 0.8677 0.1690 0.2518 0.031 Uiso 1 1 calc R . . . .
 C27 C 0.84963(10) 0.4283(2) 0.28146(6) 0.0228(4) Uani 1 1 d . . . . .
 C28 C 0.91920(10) 0.4302(2) 0.29029(7) 0.0260(5) Uani 1 1 d . . . . .
 H28 H 0.9382 0.3689 0.3114 0.031 Uiso 1 1 calc R . . . .
 C29 C 0.96078(11) 0.5219(3) 0.26809(7) 0.0315(5) Uani 1 1 d . . . . .
 H29 H 1.0082 0.5232 0.2742 0.038 Uiso 1 1 calc R . . . .
 C30 C 0.93357(12) 0.6109(3) 0.23723(7) 0.0343(5) Uani 1 1 d . . . . .
 H30 H 0.9622 0.6732 0.2221 0.041 Uiso 1 1 calc R . . . .
 C31 C 0.86403(12) 0.6091(3) 0.22830(7) 0.0323(5) Uani 1 1 d . . . . .
 H31 H 0.8451 0.6704 0.2071 0.039 Uiso 1 1 calc R . . . .
 C32 C 0.82227(10) 0.5177(2) 0.25035(6) 0.0267(5) Uani 1 1 d . . . . .
 H32 H 0.7749 0.5163 0.2441 0.032 Uiso 1 1 calc R . . . .
 C33 C 0.54481(10) 0.1922(2) 0.33523(6) 0.0253(5) Uani 1 1 d . . . . .
 H33A H 0.5673 0.1654 0.3096 0.030 Uiso 1 1 calc R . . . .
 H33B H 0.4957 0.2019 0.3285 0.030 Uiso 1 1 calc R . . . .
 C34 C 0.55551(13) 0.0696(3) 0.36635(8) 0.0393(6) Uani 1 1 d . . . . .
 H34A H 0.5354 -0.0213 0.3553 0.059 Uiso 1 1 calc GR . . . .
 H34B H 0.5339 0.0958 0.3920 0.059 Uiso 1 1 calc GR . . . .
 H34C H 0.6041 0.0550 0.3719 0.059 Uiso 1 1 calc GR . . . .
 P1 P 0.61636(3) 0.85055(7) 0.52309(2) 0.03005(16) Uani 1 1 d . . . . .
 F1 F 0.58635(7) 0.68785(15) 0.51636(5) 0.0408(4) Uani 1 1 d . . . . .
 F2 F 0.64680(8) 1.01117(17) 0.53017(5) 0.0518(4) Uani 1 1 d . . . . .
 F3 F 0.66741(9) 0.8267(3) 0.48629(7) 0.0472(5) Uani 0.8 1 d . . P A 1
 F3A F 0.6818(5) 0.7850(12) 0.5046(3) 0.057(3) Uiso 0.2 1 d . . P A 2
 F4 F 0.56156(12) 0.9138(3) 0.48992(7) 0.0503(6) Uani 0.8 1 d . . P A 1
 F4A F 0.5869(5) 0.8951(11) 0.4812(3) 0.046(3) Uiso 0.2 1 d . . P A 2
 F5 F 0.56577(12) 0.8750(3) 0.55892(8) 0.0436(6) Uani 0.8 1 d . . P A 1
 F5A F 0.5513(7) 0.9018(16) 0.5465(4) 0.063(5) Uiso 0.2 1 d . . P A 2
 F6 F 0.67208(10) 0.7884(2) 0.55538(7) 0.0452(5) Uani 0.8 1 d . . P A 1
 F6A F 0.6473(6) 0.7942(14) 0.5688(4) 0.066(3) Uiso 0.2 1 d . . P A 2
 O1 O 0.7013(6) 0.8855(14) 0.4214(3) 0.065(3) Uiso 0.2 1 d . . P . .
 H1D H 0.6773 0.8682 0.4420 0.097 Uiso 0.2 1 d G . P B 2
 H1E H 0.7429 0.8846 0.4290 0.097 Uiso 0.2 1 d G . P C 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
 N1 C1 1.480(2) . ?
 N1 C2 1.349(3) . ?
 N1 C6 1.341(3) . ?
 N2 C9 1.385(3) . ?
 N2 C20 1.388(2) . ?
 N2 C33 1.459(3) . ?
 N3 C18 1.426(2) . ?
 N3 C21 1.408(3) . ?
 N3 C27 1.430(3) . ?
 C2 C3 1.380(3) . ?
 C3 C4 1.394(3) . ?
 C4 C5 1.402(3) . ?
 C4 C7 1.463(3) . ?
 C5 C6 1.371(3) . ?
 C7 C8 1.332(3) . ?
 C8 C11 1.469(3) . ?
 C9 C10 1.395(3) . ?
 C9 C14 1.414(3) . ?
 C10 C11 1.394(3) . ?
 C11 C12 1.411(3) . ?
 C12 C13 1.383(3) . ?
 C13 C14 1.395(3) . ?
 C14 C15 1.444(3) . ?
 C15 C16 1.399(3) . ?
 C15 C20 1.405(3) . ?
 C16 C17 1.383(3) . ?
 C17 C18 1.404(3) . ?
 C18 C19 1.396(3) . ?
 C19 C20 1.402(3) . ?
 C21 C22 1.394(3) . ?
 C21 C26 1.400(3) . ?
 C22 C23 1.381(3) . ?
 C23 C24 1.393(3) . ?
 C24 C25 1.378(3) . ?
 C25 C26 1.382(3) . ?
 C27 C28 1.394(3) . ?
 C27 C32 1.389(3) . ?
 C28 C29 1.392(3) . ?
 C29 C30 1.380(4) . ?
 C30 C31 1.394(3) . ?
 C31 C32 1.390(3) . ?
 C33 C34 1.514(3) . ?
 P1 F1 1.6065(15) . ?
 P1 F2 1.5936(15) . ?
 P1 F3 1.6080(18) . ?
 P1 F3A 1.565(10) . ?
 P1 F4 1.603(2) . ?
 P1 F4A 1.512(10) . ?
 P1 F5 1.578(2) . ?
 P1 F5A 1.588(15) . ?
 P1 F6 1.5932(19) . ?
 P1 F6A 1.663(12) . ?

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
 C2 N1 C1 119.6(2) . . ?
 C6 N1 C1 119.7(2) . . ?
 C6 N1 C2 120.66(17) . . ?
 C9 N2 C20 108.04(17) . . ?
 C9 N2 C33 125.95(16) . . ?
 C20 N2 C33 125.93(17) . . ?
 C18 N3 C27 117.81(17) . . ?
 C21 N3 C18 122.81(17) . . ?
 C21 N3 C27 119.36(16) . . ?
 N1 C2 C3 120.6(2) . . ?
 C2 C3 C4 120.3(2) . . ?
 C3 C4 C5 117.28(18) . . ?
 C3 C4 C7 123.6(2) . . ?
 C5 C4 C7 119.2(2) . . ?
 C6 C5 C4 120.3(2) . . ?
 N1 C6 C5 120.9(2) . . ?
 C8 C7 C4 124.4(2) . . ?
 C7 C8 C11 125.8(2) . . ?
 N2 C9 C10 129.42(19) . . ?
 N2 C9 C14 109.43(16) . . ?
 C10 C9 C14 121.14(19) . . ?
 C11 C10 C9 118.57(19) . . ?
 C10 C11 C8 118.18(19) . . ?
 C10 C11 C12 120.15(18) . . ?
 C12 C11 C8 121.68(19) . . ?
 C13 C12 C11 121.3(2) . . ?
 C12 C13 C14 119.0(2) . . ?
 C9 C14 C15 106.26(18) . . ?
 C13 C14 C9 119.81(18) . . ?
 C13 C14 C15 133.9(2) . . ?
 C16 C15 C14 134.0(2) . . ?
 C16 C15 C20 119.31(18) . . ?
 C20 C15 C14 106.73(17) . . ?
 C17 C16 C15 119.0(2) . . ?
 C16 C17 C18 121.38(18) . . ?
 C17 C18 N3 118.67(18) . . ?
 C19 C18 N3 120.5(2) . . ?
 C19 C18 C17 120.81(18) . . ?
 C18 C19 C20 117.2(2) . . ?
 N2 C20 C15 109.52(17) . . ?
 N2 C20 C19 128.17(19) . . ?
 C19 C20 C15 122.31(18) . . ?
 C22 C21 N3 122.18(19) . . ?
 C22 C21 C26 118.2(2) . . ?
 C26 C21 N3 119.59(19) . . ?
 C23 C22 C21 121.0(2) . . ?
 C22 C23 C24 120.4(2) . . ?
 C25 C24 C23 118.8(2) . . ?
 C24 C25 C26 121.4(2) . . ?
 C25 C26 C21 120.2(2) . . ?
 C28 C27 N3 119.55(19) . . ?
 C32 C27 N3 120.76(18) . . ?
 C32 C27 C28 119.69(19) . . ?
 C29 C28 C27 119.9(2) . . ?
 C30 C29 C28 120.4(2) . . ?
 C29 C30 C31 119.8(2) . . ?
 C32 C31 C30 120.1(2) . . ?
 C27 C32 C31 120.1(2) . . ?
 N2 C33 C34 113.51(18) . . ?
 F1 P1 F3 90.78(9) . . ?
 F1 P1 F6A 87.6(4) . . ?
 F2 P1 F1 179.30(10) . . ?
 F2 P1 F3 89.22(10) . . ?
 F2 P1 F4 90.50(11) . . ?
 F2 P1 F6A 91.8(4) . . ?
 F3A P1 F1 84.4(4) . . ?
 F3A P1 F2 95.3(4) . . ?
 F3A P1 F5A 172.6(6) . . ?
 F3A P1 F6A 86.8(5) . . ?
 F4 P1 F1 90.19(10) . . ?
 F4 P1 F3 88.70(13) . . ?
 F4A P1 F1 89.9(4) . . ?
 F4A P1 F2 90.8(4) . . ?
 F4A P1 F3A 93.0(5) . . ?
 F4A P1 F5A 93.4(6) . . ?
 F4A P1 F6A 177.5(6) . . ?
 F5 P1 F1 89.36(11) . . ?
 F5 P1 F2 90.64(11) . . ?
 F5 P1 F3 179.42(16) . . ?
 F5 P1 F4 90.74(15) . . ?
 F5 P1 F6 90.44(14) . . ?
 F5A P1 F1 91.9(6) . . ?
 F5A P1 F2 88.3(6) . . ?
 F5A P1 F6A 86.6(6) . . ?
 F6 P1 F1 90.24(10) . . ?
 F6 P1 F2 89.07(10) . . ?
 F6 P1 F3 90.13(13) . . ?
 F6 P1 F4 178.75(13) . . ?

loop_
  _geom_hbond_atom_site_label_D
  _geom_hbond_atom_site_label_H
  _geom_hbond_atom_site_label_A
  _geom_hbond_distance_DH
  _geom_hbond_distance_HA
  _geom_hbond_distance_DA
  _geom_hbond_angle_DHA
  _geom_hbond_site_symmetry_A
 O1 H1D F3A 0.85 2.17 2.891(16) 143.0 .
 O1 H1D F4A 0.85 2.25 3.038(15) 155.1 .
 O1 H1E F6A 0.85 2.32 3.110(16) 155.1 2_656

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 N1 C2 C3 C4 -0.4(3) . . . . ?
 N2 C9 C10 C11 -179.41(19) . . . . ?
 N2 C9 C14 C13 -178.90(18) . . . . ?
 N2 C9 C14 C15 -0.4(2) . . . . ?
 N3 C18 C19 C20 -179.42(18) . . . . ?
 N3 C21 C22 C23 -179.89(19) . . . . ?
 N3 C21 C26 C25 -179.64(18) . . . . ?
 N3 C27 C28 C29 -179.87(19) . . . . ?
 N3 C27 C32 C31 179.84(19) . . . . ?
 C1 N1 C2 C3 -178.86(19) . . . . ?
 C1 N1 C6 C5 178.64(19) . . . . ?
 C2 N1 C6 C5 -0.5(3) . . . . ?
 C2 C3 C4 C5 0.8(3) . . . . ?
 C2 C3 C4 C7 179.92(19) . . . . ?
 C3 C4 C5 C6 -1.0(3) . . . . ?
 C3 C4 C7 C8 14.2(3) . . . . ?
 C4 C5 C6 N1 0.9(3) . . . . ?
 C4 C7 C8 C11 178.74(19) . . . . ?
 C5 C4 C7 C8 -166.6(2) . . . . ?
 C6 N1 C2 C3 0.3(3) . . . . ?
 C7 C4 C5 C6 179.82(19) . . . . ?
 C7 C8 C11 C10 -168.5(2) . . . . ?
 C7 C8 C11 C12 12.0(3) . . . . ?
 C8 C11 C12 C13 -179.88(19) . . . . ?
 C9 N2 C20 C15 -1.8(2) . . . . ?
 C9 N2 C20 C19 178.57(19) . . . . ?
 C9 N2 C33 C34 -92.5(2) . . . . ?
 C9 C10 C11 C8 178.74(18) . . . . ?
 C9 C10 C11 C12 -1.7(3) . . . . ?
 C9 C14 C15 C16 -179.6(2) . . . . ?
 C9 C14 C15 C20 -0.6(2) . . . . ?
 C10 C9 C14 C13 0.7(3) . . . . ?
 C10 C9 C14 C15 179.20(18) . . . . ?
 C10 C11 C12 C13 0.6(3) . . . . ?
 C11 C12 C13 C14 1.2(3) . . . . ?
 C12 C13 C14 C9 -1.9(3) . . . . ?
 C12 C13 C14 C15 -179.8(2) . . . . ?
 C13 C14 C15 C16 -1.4(4) . . . . ?
 C13 C14 C15 C20 177.5(2) . . . . ?
 C14 C9 C10 C11 1.0(3) . . . . ?
 C14 C15 C16 C17 178.7(2) . . . . ?
 C14 C15 C20 N2 1.5(2) . . . . ?
 C14 C15 C20 C19 -178.83(18) . . . . ?
 C15 C16 C17 C18 -0.1(3) . . . . ?
 C16 C15 C20 N2 -179.38(18) . . . . ?
 C16 C15 C20 C19 0.3(3) . . . . ?
 C16 C17 C18 N3 179.62(19) . . . . ?
 C16 C17 C18 C19 0.0(3) . . . . ?
 C17 C18 C19 C20 0.1(3) . . . . ?
 C18 N3 C21 C22 -31.6(3) . . . . ?
 C18 N3 C21 C26 149.27(19) . . . . ?
 C18 N3 C27 C28 128.0(2) . . . . ?
 C18 N3 C27 C32 -52.2(3) . . . . ?
 C18 C19 C20 N2 179.30(19) . . . . ?
 C18 C19 C20 C15 -0.3(3) . . . . ?
 C20 N2 C9 C10 -178.2(2) . . . . ?
 C20 N2 C9 C14 1.3(2) . . . . ?
 C20 N2 C33 C34 91.3(2) . . . . ?
 C20 C15 C16 C17 -0.1(3) . . . . ?
 C21 N3 C18 C17 146.7(2) . . . . ?
 C21 N3 C18 C19 -33.7(3) . . . . ?
 C21 N3 C27 C28 -53.1(3) . . . . ?
 C21 N3 C27 C32 126.7(2) . . . . ?
 C21 C22 C23 C24 -0.1(3) . . . . ?
 C22 C21 C26 C25 1.2(3) . . . . ?
 C22 C23 C24 C25 0.5(3) . . . . ?
 C23 C24 C25 C26 0.0(3) . . . . ?
 C24 C25 C26 C21 -0.8(3) . . . . ?
 C26 C21 C22 C23 -0.8(3) . . . . ?
 C27 N3 C18 C17 -34.5(3) . . . . ?
 C27 N3 C18 C19 145.1(2) . . . . ?
 C27 N3 C21 C22 149.62(19) . . . . ?
 C27 N3 C21 C26 -29.5(3) . . . . ?
 C27 C28 C29 C30 -0.2(3) . . . . ?
 C28 C27 C32 C31 -0.4(3) . . . . ?
 C28 C29 C30 C31 0.1(3) . . . . ?
 C29 C30 C31 C32 -0.1(3) . . . . ?
 C30 C31 C32 C27 0.3(3) . . . . ?
 C32 C27 C28 C29 0.3(3) . . . . ?
 C33 N2 C9 C10 5.0(3) . . . . ?
 C33 N2 C9 C14 -175.44(18) . . . . ?
 C33 N2 C20 C15 175.02(18) . . . . ?
 C33 N2 C20 C19 -4.6(3) . . . . ?

_olex2_date_sample_data_collection 2017-08-07
_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 1.322
_oxdiff_exptl_absorpt_empirical_full_min 0.655
