data_d18688
_audit_creation_date               2019-12-10
_audit_creation_method
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2018/3'
_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. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C25 H26 Fe N3 O, C24 H30.89 O8, F6 P'
_chemical_formula_sum              'C49 H56.89 F6 Fe N3 O9 P'
_chemical_formula_weight           1032.68
_chemical_melting_point            ?
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'
 'F' 'F' 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Fe' 'Fe' 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0061 0.0033 '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        '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                     10.244(2)
_cell_length_b                     11.330(2)
_cell_length_c                     21.749(5)
_cell_angle_alpha                  78.997(5)
_cell_angle_beta                   78.512(5)
_cell_angle_gamma                  87.801(5)
_cell_volume                       2428.3(9)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      9934
_cell_measurement_temperature      200(2)
_cell_measurement_theta_max        23.26
_cell_measurement_theta_min        2.23
_shelx_estimated_absorpt_T_max     0.996
_shelx_estimated_absorpt_T_min     0.935
_exptl_absorpt_coefficient_mu      0.425
_exptl_absorpt_correction_T_max    0.7452
_exptl_absorpt_correction_T_min    0.5886
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              yellow
_exptl_crystal_density_diffrn      1.412
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         prism
_exptl_crystal_F_000               1078
_exptl_crystal_size_max            0.16
_exptl_crystal_size_mid            0.07
_exptl_crystal_size_min            0.01
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.1436
_diffrn_reflns_av_unetI/netI       0.0986
_diffrn_reflns_Laue_measured_fraction_full  0.992
_diffrn_reflns_Laue_measured_fraction_max  0.992
_diffrn_reflns_limit_h_max         12
_diffrn_reflns_limit_h_min         -12
_diffrn_reflns_limit_k_max         13
_diffrn_reflns_limit_k_min         -13
_diffrn_reflns_limit_l_max         25
_diffrn_reflns_limit_l_min         -25
_diffrn_reflns_number              65280
_diffrn_reflns_point_group_measured_fraction_full  0.992
_diffrn_reflns_point_group_measured_fraction_max  0.992
_diffrn_reflns_theta_full          25.120
_diffrn_reflns_theta_max           25.120
_diffrn_reflns_theta_min           2.229
_diffrn_ambient_temperature        200.0
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.992
_diffrn_measured_fraction_theta_max  0.992
_diffrn_measurement_device_type    'D8 Venture'
_diffrn_measurement_method         ?
_diffrn_radiation_type             MoK\a
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     ?
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  5835
_reflns_number_total               8605
_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         ?
_computing_data_collection         ?
_computing_data_reduction          ?
_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      ?
_refine_diff_density_max           1.460
_refine_diff_density_min           -1.233
_refine_diff_density_rms           0.130
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.162
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       691
_refine_ls_number_reflns           8605
_refine_ls_number_restraints       576
_refine_ls_R_factor_all            0.2041
_refine_ls_R_factor_gt             0.1530
_refine_ls_restrained_S_all        1.139
_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)+(0.0437P)²+41.0419P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.3159
_refine_ls_wR_factor_ref           0.3392
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H40A,H40B,H40} of C40, All C(H,H) groups, All C(H,H,H,H)
  groups, All N(H,H) groups
 At 1.5 times of:
  {H25A,H25B,H25C} of C25
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
Uanis(O3) = Uanis(O8)
3. Others
 Sof(H39C)=Sof(H39D)=Sof(H40)=Sof(O7A)=1-FVAR(1)
 Sof(H39A)=Sof(H39B)=Sof(H40A)=Sof(H40B)=Sof(O7)=FVAR(1)
 Sof(H41A)=Sof(H42C)=Sof(H42D)=Sof(O8A)=1-FVAR(2)
 Sof(H41)=Sof(H42A)=Sof(H42B)=Sof(O8)=FVAR(2)
 Sof(F1A)=Sof(F5A)=Sof(F2A)=Sof(F3A)=Sof(F4A)=Sof(F6A)=1-FVAR(3)
 Sof(F1)=Sof(F2)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=FVAR(3)
4.a Ternary CH refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9)
4.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,
 H28B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B), C38(H38A,H38B),
 C39(H39A,H39B), C39(H39C,H39D), C40(H40A,H40B), C42(H42A,H42B), C42(H42C,H42D),
  C43(H43A,H43B), N1(H1A,H1B)
4.c Me refined with riding coordinates:
 C25(H25A,H25B,H25C)
4.d Aromatic/amide H refined with riding coordinates:
 C14(H14), C15(H15), C17(H17), C18(H18), C20(H20), C21(H21), C23(H23),
 C24(H24), C33(H33), C34(H34), C35(H35), C36(H36), C40(H40), C41(H41),
 C41(H41A), C45(H45), C46(H46), C47(H47), C48(H48)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       ?
_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
 C1 C 0.2595(13) 0.2882(12) 0.9831(6) 0.052(3) Uani 1 1 d . U . . .
 H1 H 0.339891 0.341283 0.970590 0.062 Uiso 1 1 calc R . . . .
 C2 C 0.2503(12) 0.1717(12) 1.0213(6) 0.048(3) Uani 1 1 d . U . . .
 H2 H 0.323542 0.127134 1.040151 0.057 Uiso 1 1 calc R . . . .
 C3 C 0.1197(12) 0.1276(12) 1.0266(6) 0.051(3) Uani 1 1 d . U . . .
 H3 H 0.085634 0.046640 1.050232 0.061 Uiso 1 1 calc R . . . .
 C4 C 0.0457(12) 0.2160(11) 0.9927(6) 0.047(3) Uani 1 1 d . U . . .
 H4 H -0.049440 0.210183 0.988928 0.056 Uiso 1 1 calc R . . . .
 C5 C 0.1330(12) 0.3162(11) 0.9660(6) 0.045(3) Uani 1 1 d . U . . .
 H5 H 0.109549 0.392942 0.939255 0.054 Uiso 1 1 calc R . . . .
 C6 C 0.3544(10) 0.1709(9) 0.8521(5) 0.033(2) Uani 1 1 d . U . . .
 H6 H 0.437491 0.220492 0.840629 0.040 Uiso 1 1 calc R . . . .
 C7 C 0.3407(10) 0.0512(10) 0.8883(6) 0.037(2) Uani 1 1 d . U . . .
 H7 H 0.411979 0.002627 0.906783 0.045 Uiso 1 1 calc R . . . .
 C8 C 0.2088(11) 0.0153(10) 0.8947(6) 0.041(2) Uani 1 1 d . U . . .
 H8 H 0.170002 -0.064152 0.918237 0.049 Uiso 1 1 calc R . . . .
 C9 C 0.1377(11) 0.1122(10) 0.8624(6) 0.039(2) Uani 1 1 d . U . . .
 H9 H 0.042122 0.111355 0.858541 0.047 Uiso 1 1 calc R . . . .
 C10 C 0.2292(9) 0.2087(9) 0.8361(5) 0.030(2) Uani 1 1 d . U . . .
 C11 C 0.1950(11) 0.3275(9) 0.8001(5) 0.037(2) Uani 1 1 d . U . . .
 H11A H 0.235969 0.392476 0.814463 0.044 Uiso 1 1 calc R . . . .
 H11B H 0.097152 0.338816 0.808929 0.044 Uiso 1 1 calc R . . . .
 C12 C 0.1916(13) 0.4402(11) 0.6868(7) 0.057(3) Uani 1 1 d . U . . .
 H12A H 0.148551 0.409262 0.656118 0.068 Uiso 1 1 calc R . . . .
 H12B H 0.122713 0.482594 0.713382 0.068 Uiso 1 1 calc R . . . .
 C13 C 0.2972(14) 0.5275(12) 0.6506(7) 0.055(3) Uani 1 1 d . U . . .
 C14 C 0.3522(15) 0.5351(13) 0.5889(7) 0.063(3) Uani 1 1 d . U . . .
 H14 H 0.323533 0.479922 0.566502 0.076 Uiso 1 1 calc R . . . .
 C15 C 0.4489(15) 0.6191(13) 0.5555(7) 0.065(3) Uani 1 1 d . U . . .
 H15 H 0.488354 0.618704 0.512117 0.078 Uiso 1 1 calc R . . . .
 C16 C 0.4864(15) 0.7041(13) 0.5876(7) 0.065(3) Uani 1 1 d . U . . .
 C17 C 0.4339(15) 0.6996(13) 0.6504(7) 0.064(3) Uani 1 1 d . U . . .
 H17 H 0.462045 0.756270 0.672109 0.077 Uiso 1 1 calc R . . . .
 C18 C 0.3399(15) 0.6136(12) 0.6833(7) 0.060(3) Uani 1 1 d . U . . .
 H18 H 0.303727 0.611546 0.727259 0.072 Uiso 1 1 calc R . . . .
 C19 C 0.7059(15) 0.9535(14) 0.5357(8) 0.067(3) Uani 1 1 d . U . . .
 C20 C 0.7016(15) 0.9992(14) 0.4712(7) 0.065(3) Uani 1 1 d . U . . .
 H20 H 0.642572 0.966161 0.450394 0.078 Uiso 1 1 calc R . . . .
 C21 C 0.7857(15) 1.0935(14) 0.4389(8) 0.069(3) Uani 1 1 d . U . . .
 H21 H 0.781909 1.126607 0.395701 0.083 Uiso 1 1 calc R . . . .
 C22 C 0.8739(16) 1.1401(15) 0.4674(8) 0.073(3) Uani 1 1 d . U . . .
 C23 C 0.8812(16) 1.0912(15) 0.5305(8) 0.071(3) Uani 1 1 d . U . . .
 H23 H 0.944316 1.122136 0.549942 0.085 Uiso 1 1 calc R . . . .
 C24 C 0.7993(15) 0.9999(14) 0.5647(8) 0.068(3) Uani 1 1 d . U . . .
 H24 H 0.804922 0.967605 0.607783 0.082 Uiso 1 1 calc R . . . .
 C25 C 0.9797(19) 1.2552(16) 0.3656(8) 0.091(5) Uani 1 1 d . U . . .
 H25A H 1.043788 1.320901 0.347874 0.137 Uiso 1 1 calc R . . . .
 H25B H 1.013340 1.182857 0.349182 0.137 Uiso 1 1 calc R . . . .
 H25C H 0.894142 1.278334 0.353188 0.137 Uiso 1 1 calc R . . . .
 C26 C -0.1798(10) 0.2003(10) 0.7681(6) 0.038(2) Uani 1 1 d . U . . .
 H26A H -0.273842 0.211507 0.763326 0.045 Uiso 1 1 calc R . . . .
 H26B H -0.167666 0.116453 0.789483 0.045 Uiso 1 1 calc R . . . .
 C27 C -0.0870(10) 0.2275(12) 0.7033(6) 0.046(2) Uani 1 1 d . U . . .
 H27A H -0.121239 0.188911 0.672516 0.055 Uiso 1 1 calc R . . . .
 H27B H -0.083848 0.315442 0.687203 0.055 Uiso 1 1 calc R . . . .
 C28 C 0.0697(12) 0.0621(12) 0.6956(7) 0.056(3) Uani 1 1 d . U . . .
 H28A H 0.073948 0.061722 0.649791 0.068 Uiso 1 1 calc R . . . .
 H28B H -0.003235 0.008050 0.720958 0.068 Uiso 1 1 calc R . . . .
 C29 C 0.2003(12) 0.0200(12) 0.7141(7) 0.054(3) Uani 1 1 d . U . . .
 H29A H 0.193326 0.013398 0.760713 0.064 Uiso 1 1 calc R . . . .
 H29B H 0.223521 -0.060053 0.703150 0.064 Uiso 1 1 calc R . . . .
 C30 C 0.4318(11) 0.0695(11) 0.6917(6) 0.047(3) Uani 1 1 d . U . . .
 H30A H 0.452711 -0.011812 0.682065 0.056 Uiso 1 1 calc R . . . .
 H30B H 0.434659 0.066955 0.737201 0.056 Uiso 1 1 calc R . . . .
 C31 C 0.5308(12) 0.1571(11) 0.6505(6) 0.048(3) Uani 1 1 d . U . . .
 H31A H 0.621383 0.122229 0.647971 0.058 Uiso 1 1 calc R . . . .
 H31B H 0.511844 0.176405 0.606795 0.058 Uiso 1 1 calc R . . . .
 C32 C 0.6212(12) 0.3501(11) 0.6480(6) 0.048(2) Uani 1 1 d . U . . .
 C33 C 0.6974(13) 0.3520(12) 0.5879(7) 0.056(3) Uani 1 1 d . U . . .
 H33 H 0.685423 0.291796 0.564548 0.067 Uiso 1 1 calc R . . . .
 C34 C 0.7931(15) 0.4432(14) 0.5611(8) 0.068(3) Uani 1 1 d . U . . .
 H34 H 0.847258 0.442568 0.520277 0.082 Uiso 1 1 calc R . . . .
 C35 C 0.8084(15) 0.5305(14) 0.5927(7) 0.070(3) Uani 1 1 d . U . . .
 H35 H 0.872492 0.592094 0.574270 0.084 Uiso 1 1 calc R . . . .
 C36 C 0.7294(13) 0.5305(13) 0.6533(7) 0.060(3) Uani 1 1 d . U . . .
 H36 H 0.739971 0.593266 0.675305 0.072 Uiso 1 1 calc R . . . .
 C37 C 0.6375(12) 0.4424(11) 0.6814(6) 0.046(2) Uani 1 1 d . U . . .
 C38 C 0.5886(11) 0.5125(11) 0.7798(6) 0.042(2) Uani 1 1 d . U . . .
 H38A H 0.572194 0.595987 0.759114 0.051 Uiso 1 1 calc R . . . .
 H38B H 0.683676 0.505496 0.783072 0.051 Uiso 1 1 calc R . . . .
 C39 C 0.5030(10) 0.4855(11) 0.8453(6) 0.042(2) Uani 1 1 d . U . . .
 H39A H 0.510818 0.398770 0.862754 0.050 Uiso 0.89(4) 1 calc R . P A 1
 H39B H 0.538442 0.530546 0.873227 0.050 Uiso 0.89(4) 1 calc R . P A 1
 H39C H 0.534673 0.524207 0.876815 0.050 Uiso 0.11(4) 1 calc R . P A 2
 H39D H 0.487768 0.398511 0.861918 0.050 Uiso 0.11(4) 1 calc R . P A 2
 C40 C 0.3382(11) 0.6340(11) 0.8516(7) 0.047(2) Uani 1 1 d . U . . .
 H40A H 0.379585 0.684398 0.810433 0.057 Uiso 0.89(4) 1 calc R . P A 1
 H40B H 0.379387 0.656370 0.885269 0.057 Uiso 0.89(4) 1 calc R . P A 1
 H40 H 0.399491 0.676391 0.866893 0.057 Uiso 0.11(4) 1 calc R . P A 2
 C41 C 0.1974(12) 0.6615(12) 0.8648(7) 0.055(3) Uani 1 1 d . U . . .
 H41 H 0.157692 0.705428 0.896850 0.066 Uiso 0.752(19) 1 calc R . P B 1
 H41A H 0.174331 0.742270 0.868444 0.066 Uiso 0.248(19) 1 calc R . P B 2
 C42 C -0.0160(11) 0.6472(11) 0.8414(7) 0.056(3) Uani 1 1 d . U . . .
 H42A H -0.023887 0.725648 0.855500 0.067 Uiso 0.752(19) 1 calc R . P B 1
 H42B H -0.048885 0.659057 0.800783 0.067 Uiso 0.752(19) 1 calc R . P B 1
 H42C H -0.034029 0.732637 0.844255 0.067 Uiso 0.248(19) 1 calc R . P B 2
 H42D H -0.010202 0.634929 0.797032 0.067 Uiso 0.248(19) 1 calc R . P B 2
 C43 C -0.1053(12) 0.5658(11) 0.8876(7) 0.051(3) Uani 1 1 d . U . . .
 H43A H -0.194733 0.602732 0.895747 0.061 Uiso 1 1 calc R . . . .
 H43B H -0.072783 0.547401 0.928268 0.061 Uiso 1 1 calc R . . . .
 C44 C -0.2012(11) 0.3673(10) 0.8965(6) 0.039(2) Uani 1 1 d . U . . .
 C45 C -0.2742(12) 0.3658(12) 0.9575(6) 0.048(3) Uani 1 1 d . U . . .
 H45 H -0.265765 0.429950 0.978954 0.058 Uiso 1 1 calc R . . . .
 C46 C -0.3599(13) 0.2705(13) 0.9876(7) 0.057(3) Uani 1 1 d . U . . .
 H46 H -0.407762 0.269064 1.029878 0.068 Uiso 1 1 calc R . . . .
 C47 C -0.3758(13) 0.1796(13) 0.9571(6) 0.053(3) Uani 1 1 d . U . . .
 H47 H -0.435576 0.115629 0.977715 0.064 Uiso 1 1 calc R . . . .
 C48 C -0.3045(11) 0.1803(11) 0.8958(6) 0.041(2) Uani 1 1 d . U . . .
 H48 H -0.315822 0.116350 0.874715 0.049 Uiso 1 1 calc R . . . .
 C49 C -0.2163(10) 0.2737(10) 0.8643(6) 0.035(2) Uani 1 1 d . U . . .
 F1 F 0.7228(17) -0.0262(13) 0.7262(7) 0.055(3) Uani 0.68(3) 1 d . U P C 1
 F2 F 0.8116(18) -0.1070(18) 0.8167(8) 0.043(4) Uani 0.68(3) 1 d . U P C 1
 F3 F 0.6581(19) -0.2549(14) 0.8406(10) 0.061(4) Uani 0.68(3) 1 d . U P C 1
 F4 F 0.5714(19) -0.1705(17) 0.7515(9) 0.048(4) Uani 0.68(3) 1 d . U P C 1
 F5 F 0.6101(16) -0.0537(14) 0.8274(9) 0.055(4) Uani 0.68(3) 1 d . U P C 1
 F6 F 0.7789(16) -0.2270(15) 0.7412(9) 0.066(4) Uani 0.68(3) 1 d . U P C 1
 Fe1 Fe 0.20903(14) 0.16689(14) 0.93267(8) 0.0300(4) Uani 1 1 d . U . . .
 N1 N 0.2441(10) 0.3350(8) 0.7294(5) 0.046(2) Uani 1 1 d . U . . .
 H1A H 0.221564 0.265754 0.718730 0.055 Uiso 1 1 calc R . . . .
 H1B H 0.334643 0.339219 0.721175 0.055 Uiso 1 1 calc R . . . .
 N2 N 0.5806(13) 0.7972(12) 0.5448(6) 0.071(3) Uani 1 1 d . U . . .
 N3 N 0.6215(13) 0.8551(12) 0.5777(6) 0.070(3) Uani 1 1 d . U . . .
 O1 O 0.9617(12) 1.2309(11) 0.4350(6) 0.093(3) Uani 1 1 d . U . . .
 O2 O -0.1448(6) 0.2831(6) 0.8040(4) 0.0316(16) Uani 1 1 d . U . . .
 O3 O 0.0456(7) 0.1836(7) 0.7081(4) 0.0484(16) Uani 1 1 d . U . . .
 O4 O 0.3006(7) 0.1057(8) 0.6801(4) 0.0478(19) Uani 1 1 d . U . . .
 O5 O 0.5238(8) 0.2649(7) 0.6771(4) 0.0452(19) Uani 1 1 d . U . . .
 O6 O 0.5590(8) 0.4296(7) 0.7413(4) 0.0426(18) Uani 1 1 d . U . . .
 O7 O 0.3678(9) 0.5137(14) 0.8486(9) 0.042(3) Uani 0.89(4) 1 d . U P A 1
 O8 O 0.1272(10) 0.6183(11) 0.8267(8) 0.0484(16) Uani 0.752(19) 1 d . U P B 1
 O9 O -0.1131(7) 0.4552(7) 0.8629(4) 0.0442(18) Uani 1 1 d . U . . .
 P1 P 0.6901(3) -0.1397(3) 0.78469(16) 0.0392(8) Uani 1 1 d . U . . .
 O7A O 0.379(9) 0.553(11) 0.820(7) 0.044(4) Uani 0.11(4) 1 d . U P A 2
 O8A O 0.107(3) 0.594(3) 0.872(3) 0.052(4) Uani 0.248(19) 1 d . U P B 2
 F1A F 0.547(4) -0.157(4) 0.7727(19) 0.047(6) Uani 0.32(3) 1 d . U P C 2
 F5A F 0.614(4) -0.019(3) 0.8014(18) 0.049(5) Uani 0.32(3) 1 d . U P C 2
 F2A F 0.761(3) -0.074(3) 0.7231(17) 0.059(5) Uani 0.32(3) 1 d . U P C 2
 F3A F 0.832(5) -0.117(4) 0.796(2) 0.048(6) Uani 0.32(3) 1 d . U P C 2
 F4A F 0.629(4) -0.219(3) 0.853(2) 0.058(6) Uani 0.32(3) 1 d . U P C 2
 F6A F 0.755(3) -0.257(3) 0.772(2) 0.057(5) Uani 0.32(3) 1 d . U 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
 C1 H1 1.0000 . ?
 C1 C2 1.415(18) . ?
 C1 C5 1.426(17) . ?
 C1 Fe1 2.053(13) . ?
 C2 H2 1.0000 . ?
 C2 C3 1.422(18) . ?
 C2 Fe1 2.065(12) . ?
 C3 H3 1.0000 . ?
 C3 C4 1.415(16) . ?
 C3 Fe1 2.037(13) . ?
 C4 H4 1.0000 . ?
 C4 C5 1.430(17) . ?
 C4 Fe1 2.037(11) . ?
 C5 H5 1.0000 . ?
 C5 Fe1 2.034(11) . ?
 C6 H6 1.0000 . ?
 C6 C7 1.430(15) . ?
 C6 C10 1.424(13) . ?
 C6 Fe1 2.057(11) . ?
 C7 H7 1.0000 . ?
 C7 C8 1.398(15) . ?
 C7 Fe1 2.073(11) . ?
 C8 H8 1.0000 . ?
 C8 C9 1.442(15) . ?
 C8 Fe1 2.043(11) . ?
 C9 H9 1.0000 . ?
 C9 C10 1.423(15) . ?
 C9 Fe1 2.023(12) . ?
 C10 C11 1.490(14) . ?
 C10 Fe1 2.033(11) . ?
 C11 H11A 0.9900 . ?
 C11 H11B 0.9900 . ?
 C11 N1 1.506(14) . ?
 C12 H12A 0.9900 . ?
 C12 H12B 0.9900 . ?
 C12 C13 1.488(18) . ?
 C12 N1 1.517(15) . ?
 C13 C14 1.335(19) . ?
 C13 C18 1.439(19) . ?
 C14 H14 0.9500 . ?
 C14 C15 1.392(19) . ?
 C15 H15 0.9500 . ?
 C15 C16 1.40(2) . ?
 C16 C17 1.36(2) . ?
 C16 N2 1.502(19) . ?
 C17 H17 0.9500 . ?
 C17 C18 1.386(19) . ?
 C18 H18 0.9500 . ?
 C19 C20 1.41(2) . ?
 C19 C24 1.41(2) . ?
 C19 N3 1.481(19) . ?
 C20 H20 0.9500 . ?
 C20 C21 1.39(2) . ?
 C21 H21 0.9500 . ?
 C21 C22 1.37(2) . ?
 C22 C23 1.40(2) . ?
 C22 O1 1.380(18) . ?
 C23 H23 0.9500 . ?
 C23 C24 1.36(2) . ?
 C24 H24 0.9500 . ?
 C25 H25A 0.9800 . ?
 C25 H25B 0.9800 . ?
 C25 H25C 0.9800 . ?
 C25 O1 1.455(19) . ?
 C26 H26A 0.9900 . ?
 C26 H26B 0.9900 . ?
 C26 C27 1.519(16) . ?
 C26 O2 1.427(12) . ?
 C27 H27A 0.9900 . ?
 C27 H27B 0.9900 . ?
 C27 O3 1.445(12) . ?
 C28 H28A 0.9900 . ?
 C28 H28B 0.9900 . ?
 C28 C29 1.507(17) . ?
 C28 O3 1.456(14) . ?
 C29 H29A 0.9900 . ?
 C29 H29B 0.9900 . ?
 C29 O4 1.430(15) . ?
 C30 H30A 0.9900 . ?
 C30 H30B 0.9900 . ?
 C30 C31 1.481(17) . ?
 C30 O4 1.447(13) . ?
 C31 H31A 0.9900 . ?
 C31 H31B 0.9900 . ?
 C31 O5 1.442(13) . ?
 C32 C33 1.378(17) . ?
 C32 C37 1.415(17) . ?
 C32 O5 1.385(15) . ?
 C33 H33 0.9500 . ?
 C33 C34 1.410(19) . ?
 C34 H34 0.9500 . ?
 C34 C35 1.34(2) . ?
 C35 H35 0.9500 . ?
 C35 C36 1.402(19) . ?
 C36 H36 0.9500 . ?
 C36 C37 1.366(18) . ?
 C37 O6 1.373(14) . ?
 C38 H38A 0.9900 . ?
 C38 H38B 0.9900 . ?
 C38 C39 1.500(16) . ?
 C38 O6 1.448(13) . ?
 C39 H39A 0.9900 . ?
 C39 H39B 0.9900 . ?
 C39 H39C 0.9900 . ?
 C39 H39D 0.9900 . ?
 C39 O7 1.400(14) . ?
 C39 O7A 1.60(11) . ?
 C40 H40A 0.9900 . ?
 C40 H40B 0.9900 . ?
 C40 H40 0.9500 . ?
 C40 C41 1.448(15) . ?
 C40 O7 1.396(17) . ?
 C40 O7A 1.27(9) . ?
 C41 H41 0.9500 . ?
 C41 H41A 0.9500 . ?
 C41 O8 1.365(17) . ?
 C41 O8A 1.20(4) . ?
 C42 H42A 0.9900 . ?
 C42 H42B 0.9900 . ?
 C42 H42C 0.9900 . ?
 C42 H42D 0.9900 . ?
 C42 C43 1.429(18) . ?
 C42 O8 1.476(15) . ?
 C42 O8A 1.58(4) . ?
 C43 H43A 0.9900 . ?
 C43 H43B 0.9900 . ?
 C43 O9 1.464(13) . ?
 C44 C45 1.386(17) . ?
 C44 C49 1.406(15) . ?
 C44 O9 1.366(14) . ?
 C45 H45 0.9500 . ?
 C45 C46 1.392(19) . ?
 C46 H46 0.9500 . ?
 C46 C47 1.358(18) . ?
 C47 H47 0.9500 . ?
 C47 C48 1.385(17) . ?
 C48 H48 0.9500 . ?
 C48 C49 1.398(16) . ?
 C49 O2 1.355(13) . ?
 F1 P1 1.620(13) . ?
 F2 P1 1.629(19) . ?
 F3 P1 1.599(17) . ?
 F4 P1 1.61(2) . ?
 F5 P1 1.570(14) . ?
 F6 P1 1.627(14) . ?
 N1 H1A 0.9100 . ?
 N1 H1B 0.9100 . ?
 N2 N3 1.199(16) . ?
 P1 F1A 1.56(4) . ?
 P1 F5A 1.61(3) . ?
 P1 F2A 1.47(3) . ?
 P1 F3A 1.56(5) . ?
 P1 F4A 1.60(4) . ?
 P1 F6A 1.51(3) . ?

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 C1 H1 126.3 . . ?
 C2 C1 C5 107.4(12) . . ?
 C2 C1 Fe1 70.4(7) . . ?
 C5 C1 H1 126.3 . . ?
 C5 C1 Fe1 68.8(7) . . ?
 Fe1 C1 H1 126.3 . . ?
 C1 C2 H2 126.0 . . ?
 C1 C2 C3 107.9(11) . . ?
 C1 C2 Fe1 69.5(7) . . ?
 C3 C2 H2 126.0 . . ?
 C3 C2 Fe1 68.7(7) . . ?
 Fe1 C2 H2 126.0 . . ?
 C2 C3 H3 125.4 . . ?
 C2 C3 Fe1 70.8(7) . . ?
 C4 C3 C2 109.3(12) . . ?
 C4 C3 H3 125.4 . . ?
 C4 C3 Fe1 69.7(7) . . ?
 Fe1 C3 H3 125.4 . . ?
 C3 C4 H4 126.8 . . ?
 C3 C4 C5 106.5(11) . . ?
 C3 C4 Fe1 69.7(7) . . ?
 C5 C4 H4 126.8 . . ?
 C5 C4 Fe1 69.3(6) . . ?
 Fe1 C4 H4 126.8 . . ?
 C1 C5 C4 108.9(11) . . ?
 C1 C5 H5 125.5 . . ?
 C1 C5 Fe1 70.3(7) . . ?
 C4 C5 H5 125.5 . . ?
 C4 C5 Fe1 69.6(7) . . ?
 Fe1 C5 H5 125.5 . . ?
 C7 C6 H6 125.8 . . ?
 C7 C6 Fe1 70.4(6) . . ?
 C10 C6 H6 125.8 . . ?
 C10 C6 C7 108.5(9) . . ?
 C10 C6 Fe1 68.7(6) . . ?
 Fe1 C6 H6 125.8 . . ?
 C6 C7 H7 126.1 . . ?
 C6 C7 Fe1 69.1(6) . . ?
 C8 C7 C6 107.8(9) . . ?
 C8 C7 H7 126.1 . . ?
 C8 C7 Fe1 69.0(6) . . ?
 Fe1 C7 H7 126.1 . . ?
 C7 C8 H8 125.7 . . ?
 C7 C8 C9 108.7(10) . . ?
 C7 C8 Fe1 71.3(7) . . ?
 C9 C8 H8 125.7 . . ?
 C9 C8 Fe1 68.5(6) . . ?
 Fe1 C8 H8 125.7 . . ?
 C8 C9 H9 126.3 . . ?
 C8 C9 Fe1 70.0(7) . . ?
 C10 C9 C8 107.4(9) . . ?
 C10 C9 H9 126.3 . . ?
 C10 C9 Fe1 69.8(6) . . ?
 Fe1 C9 H9 126.3 . . ?
 C6 C10 C11 127.7(9) . . ?
 C6 C10 Fe1 70.5(6) . . ?
 C9 C10 C6 107.6(9) . . ?
 C9 C10 C11 124.7(9) . . ?
 C9 C10 Fe1 69.1(7) . . ?
 C11 C10 Fe1 124.6(7) . . ?
 C10 C11 H11A 109.5 . . ?
 C10 C11 H11B 109.5 . . ?
 C10 C11 N1 110.6(8) . . ?
 H11A C11 H11B 108.1 . . ?
 N1 C11 H11A 109.5 . . ?
 N1 C11 H11B 109.5 . . ?
 H12A C12 H12B 107.8 . . ?
 C13 C12 H12A 109.0 . . ?
 C13 C12 H12B 109.0 . . ?
 C13 C12 N1 113.1(11) . . ?
 N1 C12 H12A 109.0 . . ?
 N1 C12 H12B 109.0 . . ?
 C14 C13 C12 124.7(14) . . ?
 C14 C13 C18 117.1(14) . . ?
 C18 C13 C12 118.1(13) . . ?
 C13 C14 H14 118.0 . . ?
 C13 C14 C15 123.9(15) . . ?
 C15 C14 H14 118.0 . . ?
 C14 C15 H15 121.0 . . ?
 C14 C15 C16 118.0(14) . . ?
 C16 C15 H15 121.0 . . ?
 C15 C16 N2 112.9(13) . . ?
 C17 C16 C15 120.1(14) . . ?
 C17 C16 N2 126.9(14) . . ?
 C16 C17 H17 119.5 . . ?
 C16 C17 C18 121.0(14) . . ?
 C18 C17 H17 119.5 . . ?
 C13 C18 H18 120.2 . . ?
 C17 C18 C13 119.7(14) . . ?
 C17 C18 H18 120.2 . . ?
 C20 C19 C24 119.8(15) . . ?
 C20 C19 N3 125.5(15) . . ?
 C24 C19 N3 114.6(14) . . ?
 C19 C20 H20 120.8 . . ?
 C21 C20 C19 118.4(15) . . ?
 C21 C20 H20 120.8 . . ?
 C20 C21 H21 119.1 . . ?
 C22 C21 C20 121.8(16) . . ?
 C22 C21 H21 119.1 . . ?
 C21 C22 C23 119.5(16) . . ?
 C21 C22 O1 122.3(16) . . ?
 O1 C22 C23 118.1(15) . . ?
 C22 C23 H23 119.5 . . ?
 C24 C23 C22 121.1(15) . . ?
 C24 C23 H23 119.5 . . ?
 C19 C24 H24 120.3 . . ?
 C23 C24 C19 119.4(16) . . ?
 C23 C24 H24 120.3 . . ?
 H25A C25 H25B 109.5 . . ?
 H25A C25 H25C 109.5 . . ?
 H25B C25 H25C 109.5 . . ?
 O1 C25 H25A 109.5 . . ?
 O1 C25 H25B 109.5 . . ?
 O1 C25 H25C 109.5 . . ?
 H26A C26 H26B 108.7 . . ?
 C27 C26 H26A 110.6 . . ?
 C27 C26 H26B 110.6 . . ?
 O2 C26 H26A 110.6 . . ?
 O2 C26 H26B 110.6 . . ?
 O2 C26 C27 105.8(9) . . ?
 C26 C27 H27A 109.6 . . ?
 C26 C27 H27B 109.6 . . ?
 H27A C27 H27B 108.1 . . ?
 O3 C27 C26 110.4(10) . . ?
 O3 C27 H27A 109.6 . . ?
 O3 C27 H27B 109.6 . . ?
 H28A C28 H28B 108.5 . . ?
 C29 C28 H28A 110.2 . . ?
 C29 C28 H28B 110.2 . . ?
 O3 C28 H28A 110.2 . . ?
 O3 C28 H28B 110.2 . . ?
 O3 C28 C29 107.8(10) . . ?
 C28 C29 H29A 110.1 . . ?
 C28 C29 H29B 110.1 . . ?
 H29A C29 H29B 108.4 . . ?
 O4 C29 C28 108.2(11) . . ?
 O4 C29 H29A 110.1 . . ?
 O4 C29 H29B 110.1 . . ?
 H30A C30 H30B 108.3 . . ?
 C31 C30 H30A 109.9 . . ?
 C31 C30 H30B 109.9 . . ?
 O4 C30 H30A 109.9 . . ?
 O4 C30 H30B 109.9 . . ?
 O4 C30 C31 108.9(10) . . ?
 C30 C31 H31A 109.9 . . ?
 C30 C31 H31B 109.9 . . ?
 H31A C31 H31B 108.3 . . ?
 O5 C31 C30 109.0(10) . . ?
 O5 C31 H31A 109.9 . . ?
 O5 C31 H31B 109.9 . . ?
 C33 C32 C37 119.3(12) . . ?
 C33 C32 O5 123.6(12) . . ?
 O5 C32 C37 117.1(11) . . ?
 C32 C33 H33 119.9 . . ?
 C32 C33 C34 120.1(13) . . ?
 C34 C33 H33 119.9 . . ?
 C33 C34 H34 119.7 . . ?
 C35 C34 C33 120.6(14) . . ?
 C35 C34 H34 119.7 . . ?
 C34 C35 H35 120.2 . . ?
 C34 C35 C36 119.6(14) . . ?
 C36 C35 H35 120.2 . . ?
 C35 C36 H36 119.3 . . ?
 C37 C36 C35 121.5(14) . . ?
 C37 C36 H36 119.3 . . ?
 C36 C37 C32 118.9(12) . . ?
 C36 C37 O6 126.9(12) . . ?
 O6 C37 C32 114.2(11) . . ?
 H38A C38 H38B 108.1 . . ?
 C39 C38 H38A 109.6 . . ?
 C39 C38 H38B 109.6 . . ?
 O6 C38 H38A 109.6 . . ?
 O6 C38 H38B 109.6 . . ?
 O6 C38 C39 110.3(9) . . ?
 C38 C39 H39A 108.4 . . ?
 C38 C39 H39B 108.4 . . ?
 C38 C39 H39C 113.4 . . ?
 C38 C39 H39D 113.4 . . ?
 C38 C39 O7A 91(5) . . ?
 H39A C39 H39B 107.5 . . ?
 H39C C39 H39D 110.7 . . ?
 O7 C39 C38 115.4(12) . . ?
 O7 C39 H39A 108.4 . . ?
 O7 C39 H39B 108.4 . . ?
 O7A C39 H39C 113.4 . . ?
 O7A C39 H39D 113.4 . . ?
 H40A C40 H40B 107.6 . . ?
 C41 C40 H40A 108.6 . . ?
 C41 C40 H40B 108.6 . . ?
 C41 C40 H40 120.2 . . ?
 O7 C40 H40A 108.6 . . ?
 O7 C40 H40B 108.6 . . ?
 O7 C40 C41 114.7(10) . . ?
 O7A C40 H40 120.2 . . ?
 O7A C40 C41 120(4) . . ?
 C40 C41 H41 123.3 . . ?
 C40 C41 H41A 116.5 . . ?
 O8 C41 C40 113.4(11) . . ?
 O8 C41 H41 123.3 . . ?
 O8A C41 C40 127.0(19) . . ?
 O8A C41 H41A 116.5 . . ?
 H42A C42 H42B 106.9 . . ?
 H42C C42 H42D 110.7 . . ?
 C43 C42 H42A 107.3 . . ?
 C43 C42 H42B 107.3 . . ?
 C43 C42 H42C 113.4 . . ?
 C43 C42 H42D 113.4 . . ?
 C43 C42 O8 120.1(11) . . ?
 C43 C42 O8A 91.4(19) . . ?
 O8 C42 H42A 107.3 . . ?
 O8 C42 H42B 107.3 . . ?
 O8A C42 H42C 113.4 . . ?
 O8A C42 H42D 113.4 . . ?
 C42 C43 H43A 109.9 . . ?
 C42 C43 H43B 109.9 . . ?
 C42 C43 O9 108.8(11) . . ?
 H43A C43 H43B 108.3 . . ?
 O9 C43 H43A 109.9 . . ?
 O9 C43 H43B 109.9 . . ?
 C45 C44 C49 119.8(12) . . ?
 O9 C44 C45 125.1(10) . . ?
 O9 C44 C49 115.2(10) . . ?
 C44 C45 H45 119.9 . . ?
 C44 C45 C46 120.2(12) . . ?
 C46 C45 H45 119.9 . . ?
 C45 C46 H46 119.6 . . ?
 C47 C46 C45 120.7(13) . . ?
 C47 C46 H46 119.6 . . ?
 C46 C47 H47 120.1 . . ?
 C46 C47 C48 119.8(13) . . ?
 C48 C47 H47 120.1 . . ?
 C47 C48 H48 119.4 . . ?
 C47 C48 C49 121.1(12) . . ?
 C49 C48 H48 119.4 . . ?
 C48 C49 C44 118.4(11) . . ?
 O2 C49 C44 116.5(10) . . ?
 O2 C49 C48 125.1(10) . . ?
 C1 Fe1 C2 40.2(5) . . ?
 C1 Fe1 C6 108.2(5) . . ?
 C1 Fe1 C7 125.1(5) . . ?
 C2 Fe1 C7 109.6(5) . . ?
 C3 Fe1 C1 68.2(6) . . ?
 C3 Fe1 C2 40.6(5) . . ?
 C3 Fe1 C4 40.6(5) . . ?
 C3 Fe1 C6 158.6(4) . . ?
 C3 Fe1 C7 123.1(5) . . ?
 C3 Fe1 C8 108.3(5) . . ?
 C4 Fe1 C1 69.3(5) . . ?
 C4 Fe1 C2 68.6(5) . . ?
 C4 Fe1 C6 159.8(4) . . ?
 C4 Fe1 C7 157.1(5) . . ?
 C4 Fe1 C8 121.3(5) . . ?
 C5 Fe1 C1 40.8(5) . . ?
 C5 Fe1 C2 67.9(5) . . ?
 C5 Fe1 C3 68.1(5) . . ?
 C5 Fe1 C4 41.1(5) . . ?
 C5 Fe1 C6 123.9(5) . . ?
 C5 Fe1 C7 161.1(5) . . ?
 C5 Fe1 C8 157.1(5) . . ?
 C6 Fe1 C2 123.1(5) . . ?
 C6 Fe1 C7 40.5(4) . . ?
 C8 Fe1 C1 160.9(5) . . ?
 C8 Fe1 C2 125.1(5) . . ?
 C8 Fe1 C6 67.8(4) . . ?
 C8 Fe1 C7 39.7(4) . . ?
 C9 Fe1 C1 156.3(5) . . ?
 C9 Fe1 C2 161.1(5) . . ?
 C9 Fe1 C3 123.5(5) . . ?
 C9 Fe1 C4 105.3(5) . . ?
 C9 Fe1 C5 120.1(5) . . ?
 C9 Fe1 C6 68.6(4) . . ?
 C9 Fe1 C7 68.6(4) . . ?
 C9 Fe1 C8 41.5(4) . . ?
 C9 Fe1 C10 41.1(4) . . ?
 C10 Fe1 C1 121.0(5) . . ?
 C10 Fe1 C2 157.3(5) . . ?
 C10 Fe1 C3 159.6(4) . . ?
 C10 Fe1 C4 122.1(4) . . ?
 C10 Fe1 C5 106.0(4) . . ?
 C10 Fe1 C6 40.7(4) . . ?
 C10 Fe1 C7 68.7(4) . . ?
 C10 Fe1 C8 69.0(4) . . ?
 C11 N1 C12 115.5(9) . . ?
 C11 N1 H1A 108.4 . . ?
 C11 N1 H1B 108.4 . . ?
 C12 N1 H1A 108.4 . . ?
 C12 N1 H1B 108.4 . . ?
 H1A N1 H1B 107.5 . . ?
 N3 N2 C16 108.1(13) . . ?
 N2 N3 C19 108.6(13) . . ?
 C22 O1 C25 116.6(13) . . ?
 C49 O2 C26 115.5(8) . . ?
 C27 O3 C28 113.7(9) . . ?
 C29 O4 C30 112.4(9) . . ?
 C32 O5 C31 115.7(9) . . ?
 C37 O6 C38 114.9(9) . . ?
 C40 O7 C39 113.6(10) . . ?
 C41 O8 C42 112.3(11) . . ?
 C44 O9 C43 119.6(9) . . ?
 F1 P1 F2 92.5(9) . . ?
 F1 P1 F6 90.4(7) . . ?
 F3 P1 F1 177.9(8) . . ?
 F3 P1 F2 88.7(10) . . ?
 F3 P1 F4 92.4(10) . . ?
 F3 P1 F6 87.9(7) . . ?
 F4 P1 F1 86.4(9) . . ?
 F4 P1 F2 178.8(9) . . ?
 F4 P1 F6 84.5(9) . . ?
 F5 P1 F1 89.3(7) . . ?
 F5 P1 F2 82.4(9) . . ?
 F5 P1 F3 92.5(7) . . ?
 F5 P1 F4 98.0(10) . . ?
 F5 P1 F6 177.5(9) . . ?
 F6 P1 F2 95.1(9) . . ?
 F1A P1 F5A 76.8(19) . . ?
 F1A P1 F4A 82(2) . . ?
 F2A P1 F1A 104(2) . . ?
 F2A P1 F5A 91.5(15) . . ?
 F2A P1 F3A 75(2) . . ?
 F2A P1 F4A 173.2(18) . . ?
 F2A P1 F6A 92.0(16) . . ?
 F3A P1 F1A 178(2) . . ?
 F3A P1 F5A 101(2) . . ?
 F3A P1 F4A 99(2) . . ?
 F4A P1 F5A 93.5(15) . . ?
 F6A P1 F1A 101.2(19) . . ?
 F6A P1 F5A 176.3(17) . . ?
 F6A P1 F3A 81(2) . . ?
 F6A P1 F4A 83.1(16) . . ?
 C40 O7A C39 109(8) . . ?
 C41 O8A C42 116(3) . . ?


_olex2_submission_special_instructions  'No special instructions were received'
