# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_32087402_0m_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2215145'
loop_
_audit_author_name
_audit_author_address
'Maria Talavera'
;Universidade de Vigo
Spain
;
_audit_update_record             
;
2022-10-25 deposited with the CCDC.	2022-12-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C77 H90 F12 Ir2 O2 P4'
_chemical_formula_weight         1783.76

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'
O O 0.0106 0.0060 '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'
P P 0.1023 0.0942 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1340(12)
_cell_length_b                   18.628(2)
_cell_length_c                   20.622(2)
_cell_angle_alpha                75.284(4)
_cell_angle_beta                 85.701(4)
_cell_angle_gamma                83.585(4)
_cell_volume                     3737.2(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9840
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      28.23

_exptl_crystal_description       needle
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_F_000             1780
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.207
_exptl_crystal_size_mid          0.066
_exptl_crystal_size_min          0.027
_exptl_absorpt_coefficient_mu    3.717
_shelx_estimated_absorpt_T_min   0.513
_shelx_estimated_absorpt_T_max   0.906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1927
_exptl_absorpt_correction_T_max  0.2627
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec high brillance I\muS microsource'
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            198286
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_av_R_equivalents  0.0663
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.025
_diffrn_reflns_theta_max         28.388
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             18637
_reflns_number_gt                15659
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0318P)²+24.3144P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18637
_refine_ls_number_parameters     894
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0594
_refine_ls_wR_factor_ref         0.1246
_refine_ls_wR_factor_gt          0.1190
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_restrained_S_all      1.122
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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
Ir1A Ir 0.61959(5) 0.21400(3) 0.29576(2) 0.0292(2) Uani 0.846(5) 1 d . . P A 1
Ir1B Ir 0.6673(16) 0.2274(5) 0.2873(3) 0.117(2) Uani 0.154(5) 1 d . . P A 2
C3 C 0.6162(8) 0.1327(4) 0.2328(4) 0.0507(18) Uani 1 1 d . . . . .
P4 P 0.8161(3) -0.17007(14) 0.44783(14) 0.0788(8) Uani 1 1 d . . . . .
F4 F 0.7717(15) -0.1479(5) 0.3743(4) 0.198(5) Uani 1 1 d . . . . .
C4 C 0.4850(9) 0.1647(4) 0.2419(4) 0.0516(19) Uani 1 1 d . . . . .
F5 F 0.7403(13) -0.0982(5) 0.4615(5) 0.208(6) Uani 1 1 d . . . . .
C5 C 0.4441(8) 0.1434(4) 0.3115(4) 0.0510(18) Uani 1 1 d . . . . .
F6 F 0.8739(11) -0.1913(4) 0.5184(4) 0.149(3) Uani 1 1 d . . . . .
C6 C 0.5514(12) 0.0582(5) 0.4190(4) 0.081(3) Uani 1 1 d . . . . .
H6A H 0.524768 0.008026 0.424297 0.122 Uiso 1 1 calc R U . . .
H6B H 0.487414 0.085791 0.444025 0.122 Uiso 1 1 calc R U . . .
H6C H 0.639989 0.054686 0.436366 0.122 Uiso 1 1 calc R U . . .
F7 F 1.0062(14) 0.1437(5) 0.1157(5) 0.188(5) Uani 1 1 d . . . . .
C7 C 0.7919(11) 0.0429(5) 0.3096(6) 0.087(3) Uani 1 1 d . . . . .
H7A H 0.865502 0.070082 0.285607 0.131 Uiso 1 1 calc R U . . .
H7B H 0.787787 -0.002155 0.293784 0.131 Uiso 1 1 calc R U . . .
H7C H 0.806132 0.028784 0.357870 0.131 Uiso 1 1 calc R U . . .
F8 F 0.9052(7) 0.1925(4) 0.0207(5) 0.140(3) Uani 1 1 d . . . . .
C8 C 0.6937(11) 0.1351(5) 0.1683(4) 0.071(3) Uani 1 1 d . . . . .
H8A H 0.679892 0.091431 0.152251 0.106 Uiso 1 1 calc R U . . .
H8B H 0.788397 0.134986 0.175114 0.106 Uiso 1 1 calc R U . . .
H8C H 0.663908 0.180620 0.134896 0.106 Uiso 1 1 calc R U . . .
F9 F 1.0939(14) 0.1106(4) 0.0241(5) 0.236(7) Uani 1 1 d . . . . .
C9 C 0.3965(10) 0.2083(5) 0.1858(5) 0.073(3) Uani 1 1 d . . . . .
H9A H 0.452070 0.231321 0.146710 0.109 Uiso 1 1 calc R U . . .
H9B H 0.339117 0.247151 0.201224 0.109 Uiso 1 1 calc R U . . .
H9C H 0.341493 0.174332 0.173263 0.109 Uiso 1 1 calc R U . . .
F10 F 1.0957(9) 0.2313(5) -0.0216(5) 0.200(6) Uani 1 1 d . . . . .
C10 C 0.3060(9) 0.1569(5) 0.3405(5) 0.071(3) Uani 1 1 d . . . . .
H10A H 0.270217 0.208262 0.320635 0.106 Uiso 1 1 calc R U . . .
H10B H 0.308590 0.149137 0.389243 0.106 Uiso 1 1 calc R U . . .
H10C H 0.249139 0.122186 0.330629 0.106 Uiso 1 1 calc R U . . .
F11 F 1.1767(10) 0.1803(6) 0.0776(5) 0.170(5) Uani 1 1 d . . . . .
P1 P 0.7103(3) 0.23494(14) 0.38650(12) 0.0652(6) Uani 1 1 d . . . . .
F1 F 0.9370(13) -0.1274(6) 0.4184(6) 0.200(5) Uani 1 1 d . . . . .
O1 O 0.8872(5) 0.2175(3) 0.2511(3) 0.0645(16) Uani 1 1 d . . . . .
F12 F 1.0012(9) 0.2632(4) 0.0623(4) 0.130(3) Uani 1 1 d . . . . .
C12 C 1.0118(8) 0.2433(5) 0.2188(7) 0.091(4) Uani 1 1 d . . . . .
H12A H 1.004415 0.257264 0.170020 0.136 Uiso 1 1 calc R U . . .
H12B H 1.083747 0.203284 0.230858 0.136 Uiso 1 1 calc R U . . .
H12C H 1.031152 0.286693 0.233870 0.136 Uiso 1 1 calc R U . . .
C16 C 0.4435(5) 0.4418(3) 0.2073(3) 0.0263(11) Uani 1 1 d . . . . .
H16 H 0.455964 0.480276 0.167724 0.032 Uiso 1 1 calc R U . . .
C17 C 0.3347(6) 0.4477(3) 0.2493(3) 0.0265(11) Uani 1 1 d . . . . .
C18 C 0.2241(6) 0.5108(3) 0.2443(3) 0.0275(11) Uani 1 1 d . . . . .
C19 C 0.1421(6) 0.4828(3) 0.3096(3) 0.0318(12) Uani 1 1 d . . . . .
C1 C 0.5548(10) 0.0990(4) 0.3450(3) 0.056(2) Uani 1 1 d . . . . .
F2 F 0.6986(10) -0.2127(7) 0.4769(8) 0.231(7) Uani 1 1 d . . . . .
O2 O 0.3894(11) 0.9233(4) 0.2711(4) 0.124(4) Uani 1 1 d . . . . .
C2 C 0.6626(9) 0.0921(4) 0.2966(4) 0.057(2) Uani 1 1 d . . . . .
C20 C 0.0324(6) 0.5201(4) 0.3360(3) 0.0387(14) Uani 1 1 d . . . . .
H20 H -0.004674 0.567536 0.311574 0.046 Uiso 1 1 calc R U . . .
C21 C -0.0212(8) 0.4863(4) 0.3986(4) 0.0510(18) Uani 1 1 d . . . . .
H21 H -0.096670 0.510553 0.417229 0.061 Uiso 1 1 calc R U . . .
C22 C 0.0335(8) 0.4181(4) 0.4341(4) 0.0536(19) Uani 1 1 d . . . . .
H22 H -0.003540 0.397005 0.477526 0.064 Uiso 1 1 calc R U . . .
C23 C 0.1400(8) 0.3795(4) 0.4088(3) 0.0477(17) Uani 1 1 d . . . . .
H23 H 0.175089 0.331718 0.433397 0.057 Uiso 1 1 calc R U . . .
C24 C 0.1951(6) 0.4133(3) 0.3452(3) 0.0341(13) Uani 1 1 d . . . . .
C25 C 0.3139(6) 0.3897(3) 0.3073(3) 0.0304(12) Uani 1 1 d . . . . .
C26 C 0.4016(6) 0.3262(3) 0.3206(3) 0.0346(13) Uani 1 1 d . . . . .
H26 H 0.385323 0.287451 0.359433 0.042 Uiso 1 1 calc R U . . .
C28 C 0.6738(5) 0.4474(3) 0.1216(3) 0.0336(13) Uani 1 1 d . . . . .
C30 C 0.6745(6) 0.4993(4) 0.0025(3) 0.0375(14) Uani 1 1 d . . . . .
H30 H 0.667405 0.492980 -0.041391 0.045 Uiso 1 1 calc R U . . .
C31 C 0.6931(6) 0.5692(4) 0.0097(3) 0.0385(14) Uani 1 1 d . . . . .
C32 C 0.7032(6) 0.5772(4) 0.0747(4) 0.0397(14) Uani 1 1 d . . . . .
H32 H 0.715776 0.624776 0.080785 0.048 Uiso 1 1 calc R U . . .
C33 C 0.6955(6) 0.5173(3) 0.1308(3) 0.0363(13) Uani 1 1 d . . . . .
C34 C 0.6453(7) 0.3637(4) 0.0439(3) 0.0411(15) Uani 1 1 d . . . . .
H34A H 0.617930 0.371404 -0.002105 0.062 Uiso 1 1 calc R U . . .
H34B H 0.576199 0.340478 0.075579 0.062 Uiso 1 1 calc R U . . .
H34C H 0.728715 0.331181 0.050021 0.062 Uiso 1 1 calc R U . . .
C36 C 0.7079(7) 0.6346(4) -0.0502(4) 0.0461(16) Uani 1 1 d . . . . .
H36A H 0.675653 0.623525 -0.089862 0.069 Uiso 1 1 calc R U . . .
H36B H 0.801739 0.643855 -0.058205 0.069 Uiso 1 1 calc R U . . .
H36C H 0.655762 0.679008 -0.041293 0.069 Uiso 1 1 calc R U . . .
C37 C 0.6657(6) 0.4382(3) 0.0567(3) 0.0339(13) Uani 1 1 d . . . . .
C38 C 0.7130(7) 0.5291(4) 0.1998(3) 0.0446(16) Uani 1 1 d . . . . .
H38A H 0.759880 0.573514 0.195029 0.067 Uiso 1 1 calc R U . . .
H38B H 0.764946 0.485432 0.226488 0.067 Uiso 1 1 calc R U . . .
H38C H 0.625635 0.535760 0.222406 0.067 Uiso 1 1 calc R U . . .
C39 C 0.1469(5) 0.5225(3) 0.1809(3) 0.0287(11) Uani 1 1 d . . . . .
C40 C 0.0810(6) 0.4710(4) 0.1610(3) 0.0356(13) Uani 1 1 d . . . . .
H40 H 0.077308 0.421668 0.188095 0.043 Uiso 1 1 calc R U . . .
C41 C 0.0203(6) 0.4941(4) 0.0998(4) 0.0449(16) Uani 1 1 d . . . . .
H41 H -0.024758 0.459763 0.084786 0.054 Uiso 1 1 calc R U . . .
C42 C 0.0244(6) 0.5665(4) 0.0603(3) 0.0433(16) Uani 1 1 d . . . . .
H42 H -0.018036 0.580786 0.018747 0.052 Uiso 1 1 calc R U . . .
C43 C 0.0891(6) 0.6177(4) 0.0805(3) 0.0388(14) Uani 1 1 d . . . . .
H43 H 0.091362 0.667238 0.053534 0.047 Uiso 1 1 calc R U . . .
C44 C 0.1508(5) 0.5952(3) 0.1411(3) 0.0309(12) Uani 1 1 d . . . . .
C45 C 0.2252(6) 0.6369(3) 0.1760(3) 0.0308(12) Uani 1 1 d . . . . .
C46 C 0.2504(6) 0.7110(3) 0.1592(3) 0.0358(13) Uani 1 1 d . . . . .
H46 H 0.222043 0.742339 0.117649 0.043 Uiso 1 1 calc R U . . .
C47 C 0.3166(6) 0.7412(3) 0.2020(3) 0.0351(13) Uani 1 1 d . . . . .
C48 C 0.3902(11) 0.8526(5) 0.2629(5) 0.072(3) Uani 1 1 d . . . . .
C49 C 0.4201(9) 0.7924(4) 0.3112(7) 0.083(3) Uani 1 1 d . . . . .
H49 H 0.457044 0.801640 0.349033 0.100 Uiso 1 1 calc R U . . .
C50 C 0.4069(7) 0.7203(4) 0.3157(4) 0.0454(16) Uani 1 1 d . . . . .
C51 C 0.3557(6) 0.6927(3) 0.2642(3) 0.0338(13) Uani 1 1 d . . . . .
C52 C 0.3339(6) 0.6156(3) 0.2790(3) 0.0287(11) Uani 1 1 d . . . . .
H52 H 0.365217 0.582764 0.319268 0.034 Uiso 1 1 calc R U . . .
C53 C 0.2684(5) 0.5885(3) 0.2359(3) 0.0276(11) Uani 1 1 d . . . . .
C54 C 0.4388(8) 0.6705(4) 0.3819(4) 0.0489(17) Uani 1 1 d . . . . .
C55 C 0.5719(9) 0.6511(5) 0.3990(4) 0.061(2) Uani 1 1 d . . . . .
C56 C 0.5992(11) 0.6096(6) 0.4631(5) 0.075(3) Uani 1 1 d . . . . .
H56 H 0.689205 0.597646 0.475007 0.090 Uiso 1 1 calc R U . . .
C57 C 0.4997(12) 0.5849(5) 0.5107(4) 0.073(3) Uani 1 1 d . . . . .
C58 C 0.3666(11) 0.6030(5) 0.4922(4) 0.068(3) Uani 1 1 d . . . . .
H58 H 0.297276 0.585541 0.523962 0.081 Uiso 1 1 calc R U . . .
C59 C 0.3344(9) 0.6457(5) 0.4289(4) 0.056(2) Uani 1 1 d . . . . .
C60 C 0.6853(9) 0.6742(6) 0.3487(5) 0.074(3) Uani 1 1 d . . . . .
H60A H 0.675158 0.657169 0.308249 0.111 Uiso 1 1 calc R U . . .
H60B H 0.769852 0.651757 0.368363 0.111 Uiso 1 1 calc R U . . .
H60C H 0.684201 0.728632 0.336809 0.111 Uiso 1 1 calc R U . . .
C61 C 0.5294(13) 0.5405(6) 0.5806(5) 0.091(4) Uani 1 1 d . . . . .
H61A H 0.475502 0.498132 0.593233 0.137 Uiso 1 1 calc R U . . .
H61B H 0.508189 0.572309 0.611970 0.137 Uiso 1 1 calc R U . . .
H61C H 0.623873 0.522198 0.582210 0.137 Uiso 1 1 calc R U . . .
C62 C 0.1904(9) 0.6667(5) 0.4127(4) 0.067(2) Uani 1 1 d . . . . .
H62A H 0.184433 0.704204 0.369801 0.100 Uiso 1 1 calc R U . . .
H62B H 0.143157 0.687137 0.448265 0.100 Uiso 1 1 calc R U . . .
H62C H 0.150152 0.622308 0.409594 0.100 Uiso 1 1 calc R U . . .
C63 C 0.423(2) 0.9343(8) 0.3368(8) 0.186(9) Uani 1 1 d . . . . .
H63A H 0.511554 0.909977 0.348266 0.279 Uiso 1 1 calc R U . . .
H63B H 0.357315 0.912435 0.371718 0.279 Uiso 1 1 calc R U . . .
H63C H 0.420642 0.987771 0.333808 0.279 Uiso 1 1 calc R U . . .
C64 C 0.8484(13) 0.1680(9) 0.4165(6) 0.131(6) Uani 1 1 d . . . . .
H64A H 0.918281 0.170146 0.380735 0.197 Uiso 1 1 calc R U . . .
H64B H 0.818572 0.117877 0.429878 0.197 Uiso 1 1 calc R U . . .
H64C H 0.883558 0.179695 0.455259 0.197 Uiso 1 1 calc R U . . .
C65 C 0.6009(11) 0.2323(5) 0.4605(4) 0.073(3) Uani 1 1 d . . . . .
H65A H 0.529145 0.272760 0.450408 0.110 Uiso 1 1 calc R U . . .
H65B H 0.651512 0.238500 0.497071 0.110 Uiso 1 1 calc R U . . .
H65C H 0.562944 0.184300 0.474025 0.110 Uiso 1 1 calc R U . . .
C66 C 0.7784(11) 0.3234(7) 0.3711(5) 0.097(4) Uani 1 1 d . . . . .
H66A H 0.847715 0.326786 0.334894 0.145 Uiso 1 1 calc R U . . .
H66B H 0.816946 0.327577 0.411981 0.145 Uiso 1 1 calc R U . . .
H66C H 0.707729 0.363866 0.357889 0.145 Uiso 1 1 calc R U . . .
C67 C 0.0625(12) 0.8306(7) 0.2672(7) 0.140(7) Uani 1 1 d . . . . .
H67A H 0.086587 0.777525 0.270074 0.209 Uiso 1 1 calc R U . . .
H67B H -0.034194 0.841492 0.265472 0.209 Uiso 1 1 calc R U . . .
H67C H 0.092576 0.843122 0.306732 0.209 Uiso 1 1 calc R U . . .
C68 C 0.0239(11) 0.8759(10) 0.1299(7) 0.141(6) Uani 1 1 d . . . . .
H68A H 0.055369 0.903144 0.085274 0.211 Uiso 1 1 calc R U . . .
H68B H -0.065790 0.897058 0.140209 0.211 Uiso 1 1 calc R U . . .
H68C H 0.021987 0.823237 0.130556 0.211 Uiso 1 1 calc R U . . .
C69 C 0.1018(17) 0.9791(7) 0.1986(10) 0.202(11) Uani 1 1 d . . . . .
H69A H 0.113861 1.012200 0.153721 0.303 Uiso 1 1 calc R U . . .
H69B H 0.161676 0.990441 0.229047 0.303 Uiso 1 1 calc R U . . .
H69C H 0.009552 0.986695 0.215321 0.303 Uiso 1 1 calc R U . . .
C70 C 0.5475(8) 0.9045(4) 0.1375(5) 0.060(2) Uani 1 1 d . . . . .
C71 C 0.4403(7) 0.9537(4) 0.1048(4) 0.0503(18) Uani 1 1 d . . . . .
C72 C 0.3832(8) 0.9159(4) 0.0625(4) 0.0503(18) Uani 1 1 d . . . . .
C73 C 0.4547(9) 0.8443(4) 0.0692(4) 0.061(2) Uani 1 1 d . . . . .
C74 C 0.5478(7) 0.8324(4) 0.1174(4) 0.0496(19) Uani 1 1 d . . . . .
C75 C 0.6382(10) 0.9239(6) 0.1846(7) 0.097(4) Uani 1 1 d . . . . .
H02D H 0.717433 0.943695 0.159074 0.145 Uiso 1 1 calc R U . . .
H02E H 0.664941 0.879054 0.219338 0.145 Uiso 1 1 calc R U . . .
H02F H 0.590918 0.961615 0.205668 0.145 Uiso 1 1 calc R U . . .
P3 P 1.0489(3) 0.18270(16) 0.04082(16) 0.0843(9) Uani 1 1 d . . . . .
C76 C 0.4053(9) 1.0334(4) 0.1072(5) 0.063(2) Uani 1 1 d . . . . .
H01A H 0.472945 1.064004 0.081111 0.095 Uiso 1 1 calc R U . . .
H01B H 0.401707 1.037026 0.153879 0.095 Uiso 1 1 calc R U . . .
H01C H 0.318454 1.051190 0.088107 0.095 Uiso 1 1 calc R U . . .
C77 C 0.2777(9) 0.9499(5) 0.0128(4) 0.062(2) Uani 1 1 d . . . . .
H02A H 0.318512 0.980728 -0.027861 0.093 Uiso 1 1 calc R U . . .
H02B H 0.210232 0.980898 0.032731 0.093 Uiso 1 1 calc R U . . .
H77 H 0.235903 0.910112 0.001244 0.093 Uiso 1 1 calc R U . . .
C78 C 0.4434(11) 0.7890(4) 0.0294(4) 0.079(3) Uani 1 1 d . . . . .
H01G H 0.353312 0.794992 0.013267 0.118 Uiso 1 1 calc R U . . .
H01H H 0.461803 0.738412 0.057713 0.118 Uiso 1 1 calc R U . . .
H01I H 0.507795 0.797058 -0.009083 0.118 Uiso 1 1 calc R U . . .
Ir2A Ir 0.35755(8) 0.85067(6) 0.17132(4) 0.0298(4) Uani 0.868(13) 1 d . . P B 1
Ir2B Ir 0.3586(9) 0.8406(9) 0.1812(10) 0.085(4) Uani 0.132(13) 1 d . . P B 2
P2 P 0.1391(2) 0.88409(13) 0.19424(13) 0.0663(7) Uani 1 1 d . . . . .
C79 C 0.6556(10) 0.7696(5) 0.1397(6) 0.087(3) Uani 1 1 d . . . . .
H01D H 0.710173 0.761523 0.100395 0.130 Uiso 1 1 calc R U . . .
H01E H 0.614866 0.723937 0.162210 0.130 Uiso 1 1 calc R U . . .
H01F H 0.711704 0.782788 0.170785 0.130 Uiso 1 1 calc R U . . .
F3 F 0.8805(10) -0.2443(4) 0.4332(4) 0.142(3) Uani 1 1 d . . . . .
C13 C 0.7674(6) 0.3287(3) 0.1915(3) 0.0361(6) Uani 1 1 d . . . . .
H13 H 0.845161 0.338796 0.163345 0.043 Uiso 1 1 calc R U . A 2
C11 C 0.7722(6) 0.2603(3) 0.2415(3) 0.0361(6) Uani 1 1 d . . . . .
C14 C 0.6608(6) 0.3811(3) 0.1804(3) 0.0361(6) Uani 1 1 d . . . . .
C15 C 0.5390(6) 0.3783(3) 0.2225(3) 0.0361(6) Uani 1 1 d . . . . .
C27 C 0.5158(6) 0.3173(3) 0.2778(3) 0.0361(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
Ir1A C11 1.984(7) . ?
Ir1A C27 2.047(6) . ?
Ir1A C4 2.227(7) . ?
Ir1A C3 2.237(7) . ?
Ir1A C2 2.260(7) . ?
Ir1A C1 2.271(7) . ?
Ir1A P1 2.282(2) . ?
Ir1A C5 2.285(8) . ?
Ir1B C11 1.450(18) . ?
Ir1B C27 2.122(9) . ?
Ir1B P1 2.165(7) . ?
Ir1B O1 2.299(16) . ?
Ir1B C3 2.439(13) . ?
Ir1B C2 2.485(13) . ?
Ir1B C13 2.594(15) . ?
C3 C4 1.415(12) . ?
C3 C2 1.426(10) . ?
C3 C8 1.486(11) . ?
P4 F2 1.508(9) . ?
P4 F1 1.537(10) . ?
P4 F5 1.547(8) . ?
P4 F6 1.549(8) . ?
P4 F3 1.553(8) . ?
P4 F4 1.554(9) . ?
C4 C5 1.431(11) . ?
C4 C9 1.522(10) . ?
C5 C1 1.428(11) . ?
C5 C10 1.500(12) . ?
C6 C1 1.523(10) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
F7 P3 1.581(10) . ?
C7 C2 1.513(12) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
F8 P3 1.523(7) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
F9 P3 1.485(7) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
F10 P3 1.454(7) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
F11 P3 1.540(9) . ?
P1 C64 1.801(11) . ?
P1 C66 1.802(11) . ?
P1 C65 1.811(10) . ?
O1 C11 1.334(8) . ?
O1 C12 1.455(11) . ?
F12 P3 1.681(8) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C16 C17 1.363(8) . ?
C16 C15 1.427(8) . ?
C16 H16 0.9500 . ?
C17 C25 1.412(7) . ?
C17 C18 1.521(8) . ?
C18 C53 1.527(8) . ?
C18 C39 1.530(8) . ?
C18 C19 1.533(7) . ?
C19 C24 1.386(8) . ?
C19 C20 1.394(8) . ?
C1 C2 1.440(12) . ?
O2 C48 1.368(11) . ?
O2 C63 1.490(14) . ?
C20 C21 1.385(9) . ?
C20 H20 0.9500 . ?
C21 C22 1.374(11) . ?
C21 H21 0.9500 . ?
C22 C23 1.373(11) . ?
C22 H22 0.9500 . ?
C23 C24 1.408(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.473(9) . ?
C25 C26 1.378(8) . ?
C26 C27 1.423(9) . ?
C26 H26 0.9500 . ?
C28 C37 1.402(9) . ?
C28 C33 1.406(8) . ?
C28 C14 1.505(9) . ?
C30 C31 1.382(9) . ?
C30 C37 1.385(9) . ?
C30 H30 0.9500 . ?
C31 C32 1.399(9) . ?
C31 C36 1.510(9) . ?
C32 C33 1.392(9) . ?
C32 H32 0.9500 . ?
C33 C38 1.519(9) . ?
C34 C37 1.514(8) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.385(8) . ?
C39 C44 1.398(8) . ?
C40 C41 1.390(9) . ?
C40 H40 0.9500 . ?
C41 C42 1.390(10) . ?
C41 H41 0.9500 . ?
C42 C43 1.377(10) . ?
C42 H42 0.9500 . ?
C43 C44 1.387(8) . ?
C43 H43 0.9500 . ?
C44 C45 1.478(8) . ?
C45 C46 1.384(8) . ?
C45 C53 1.398(8) . ?
C46 C47 1.404(9) . ?
C46 H46 0.9500 . ?
C47 C51 1.422(8) . ?
C47 Ir2B 1.881(17) . ?
C47 Ir2A 2.056(6) . ?
C48 C49 1.320(13) . ?
C48 Ir2B 1.812(18) . ?
C48 Ir2A 1.952(9) . ?
C49 C50 1.345(10) . ?
C49 H49 0.9500 . ?
C50 C51 1.444(9) . ?
C50 C54 1.477(11) . ?
C51 C52 1.429(8) . ?
C52 C53 1.370(8) . ?
C52 H52 0.9500 . ?
C54 C55 1.404(11) . ?
C54 C59 1.415(11) . ?
C55 C56 1.382(13) . ?
C55 C60 1.512(13) . ?
C56 C57 1.384(14) . ?
C56 H56 0.9500 . ?
C57 C58 1.409(14) . ?
C57 C61 1.503(12) . ?
C58 C59 1.386(11) . ?
C58 H58 0.9500 . ?
C59 C62 1.507(12) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 P2 1.759(9) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 P2 1.877(14) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 P2 1.792(14) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C71 1.430(11) . ?
C70 C74 1.502(12) . ?
C70 C75 1.519(13) . ?
C70 Ir2A 2.252(8) . ?
C70 Ir2B 2.366(15) . ?
C71 C72 1.439(11) . ?
C71 C76 1.499(10) . ?
C71 Ir2A 2.262(7) . ?
C71 Ir2B 2.47(2) . ?
C72 C73 1.424(10) . ?
C72 C77 1.509(11) . ?
C72 Ir2A 2.275(8) . ?
C72 Ir2B 2.50(2) . ?
C73 C74 1.382(12) . ?
C73 C78 1.491(11) . ?
C73 Ir2A 2.282(7) . ?
C73 Ir2B 2.425(19) . ?
C74 C79 1.513(11) . ?
C74 Ir2A 2.189(6) . ?
C74 Ir2B 2.256(13) . ?
C75 H02D 0.9800 . ?
C75 H02E 0.9800 . ?
C75 H02F 0.9800 . ?
C76 H01A 0.9800 . ?
C76 H01B 0.9800 . ?
C76 H01C 0.9800 . ?
C77 H02A 0.9800 . ?
C77 H02B 0.9800 . ?
C77 H77 0.9800 . ?
C78 H01G 0.9800 . ?
C78 H01H 0.9800 . ?
C78 H01I 0.9800 . ?
Ir2A P2 2.280(2) . ?
Ir2B P2 2.301(9) . ?
C79 H01D 0.9800 . ?
C79 H01E 0.9800 . ?
C79 H01F 0.9800 . ?
C13 C14 1.364(8) . ?
C13 C11 1.419(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.453(9) . ?
C15 C27 1.417(9) . ?

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
C11 Ir1A C27 88.7(3) . . ?
C11 Ir1A C4 116.1(3) . . ?
C27 Ir1A C4 95.5(3) . . ?
C11 Ir1A C3 92.2(3) . . ?
C27 Ir1A C3 124.9(3) . . ?
C4 Ir1A C3 37.0(3) . . ?
C11 Ir1A C2 103.4(3) . . ?
C27 Ir1A C2 157.2(3) . . ?
C4 Ir1A C2 61.9(3) . . ?
C3 Ir1A C2 37.0(3) . . ?
C11 Ir1A C1 139.5(3) . . ?
C27 Ir1A C1 131.2(3) . . ?
C4 Ir1A C1 61.1(3) . . ?
C3 Ir1A C1 61.2(3) . . ?
C2 Ir1A C1 37.1(3) . . ?
C11 Ir1A P1 86.76(19) . . ?
C27 Ir1A P1 90.64(18) . . ?
C4 Ir1A P1 156.4(2) . . ?
C3 Ir1A P1 144.5(2) . . ?
C2 Ir1A P1 109.0(2) . . ?
C1 Ir1A P1 98.1(2) . . ?
C11 Ir1A C5 152.3(3) . . ?
C27 Ir1A C5 98.6(3) . . ?
C4 Ir1A C5 37.0(3) . . ?
C3 Ir1A C5 61.7(3) . . ?
C2 Ir1A C5 62.0(3) . . ?
C1 Ir1A C5 36.5(3) . . ?
P1 Ir1A C5 119.6(2) . . ?
C11 Ir1B C27 102.5(5) . . ?
C11 Ir1B P1 107.1(9) . . ?
C27 Ir1B P1 91.9(3) . . ?
C11 Ir1B O1 32.7(4) . . ?
C27 Ir1B O1 134.0(7) . . ?
P1 Ir1B O1 94.2(6) . . ?
C11 Ir1B C3 100.0(4) . . ?
C27 Ir1B C3 112.6(6) . . ?
P1 Ir1B C3 138.3(5) . . ?
O1 Ir1B C3 91.9(3) . . ?
C11 Ir1B C2 113.3(4) . . ?
C27 Ir1B C2 132.7(9) . . ?
P1 Ir1B C2 105.2(3) . . ?
O1 Ir1B C2 89.1(3) . . ?
C3 Ir1B C2 33.7(3) . . ?
C11 Ir1B C13 25.0(3) . . ?
C27 Ir1B C13 78.1(3) . . ?
P1 Ir1B C13 113.3(7) . . ?
O1 Ir1B C13 57.7(4) . . ?
C3 Ir1B C13 104.7(3) . . ?
C2 Ir1B C13 129.5(4) . . ?
C4 C3 C2 108.7(7) . . ?
C4 C3 C8 127.4(8) . . ?
C2 C3 C8 123.8(8) . . ?
C4 C3 Ir1A 71.2(4) . . ?
C2 C3 Ir1A 72.4(4) . . ?
C8 C3 Ir1A 125.3(5) . . ?
C4 C3 Ir1B 81.7(5) . . ?
C2 C3 Ir1B 74.9(4) . . ?
C8 C3 Ir1B 113.1(6) . . ?
F2 P4 F1 179.4(8) . . ?
F2 P4 F5 90.1(7) . . ?
F1 P4 F5 90.5(7) . . ?
F2 P4 F6 89.2(7) . . ?
F1 P4 F6 90.5(6) . . ?
F5 P4 F6 91.3(6) . . ?
F2 P4 F3 85.7(6) . . ?
F1 P4 F3 93.7(6) . . ?
F5 P4 F3 175.1(7) . . ?
F6 P4 F3 91.2(5) . . ?
F2 P4 F4 95.7(8) . . ?
F1 P4 F4 84.6(7) . . ?
F5 P4 F4 90.9(6) . . ?
F6 P4 F4 174.7(7) . . ?
F3 P4 F4 86.9(5) . . ?
C3 C4 C5 109.2(6) . . ?
C3 C4 C9 125.3(8) . . ?
C5 C4 C9 125.2(8) . . ?
C3 C4 Ir1A 71.9(4) . . ?
C5 C4 Ir1A 73.7(4) . . ?
C9 C4 Ir1A 125.4(5) . . ?
C1 C5 C4 106.2(7) . . ?
C1 C5 C10 127.7(8) . . ?
C4 C5 C10 125.7(8) . . ?
C1 C5 Ir1A 71.2(5) . . ?
C4 C5 Ir1A 69.3(4) . . ?
C10 C5 Ir1A 130.2(5) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C64 P1 C66 103.6(7) . . ?
C64 P1 C65 103.9(6) . . ?
C66 P1 C65 104.0(5) . . ?
C64 P1 Ir1B 109.0(5) . . ?
C66 P1 Ir1B 103.5(5) . . ?
C65 P1 Ir1B 130.0(6) . . ?
C64 P1 Ir1A 112.9(4) . . ?
C66 P1 Ir1A 114.5(4) . . ?
C65 P1 Ir1A 116.5(3) . . ?
C11 O1 C12 121.9(6) . . ?
C11 O1 Ir1B 36.0(4) . . ?
C12 O1 Ir1B 156.8(5) . . ?
O1 C12 H12A 109.5 . . ?
O1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
O1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C17 C16 C15 120.3(5) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C25 120.0(5) . . ?
C16 C17 C18 129.1(5) . . ?
C25 C17 C18 110.9(5) . . ?
C17 C18 C53 116.0(5) . . ?
C17 C18 C39 111.6(4) . . ?
C53 C18 C39 101.1(4) . . ?
C17 C18 C19 100.9(4) . . ?
C53 C18 C19 113.9(5) . . ?
C39 C18 C19 113.9(5) . . ?
C24 C19 C20 120.6(5) . . ?
C24 C19 C18 111.4(5) . . ?
C20 C19 C18 127.9(5) . . ?
C5 C1 C2 109.5(6) . . ?
C5 C1 C6 124.3(9) . . ?
C2 C1 C6 125.8(8) . . ?
C5 C1 Ir1A 72.3(4) . . ?
C2 C1 Ir1A 71.1(4) . . ?
C6 C1 Ir1A 128.6(6) . . ?
C48 O2 C63 119.7(9) . . ?
C3 C2 C1 106.4(7) . . ?
C3 C2 C7 126.5(8) . . ?
C1 C2 C7 126.6(8) . . ?
C3 C2 Ir1A 70.6(4) . . ?
C1 C2 Ir1A 71.9(4) . . ?
C7 C2 Ir1A 128.6(7) . . ?
C3 C2 Ir1B 71.4(4) . . ?
C1 C2 Ir1B 83.1(5) . . ?
C7 C2 Ir1B 117.5(7) . . ?
C21 C20 C19 118.3(6) . . ?
C21 C20 H20 120.8 . . ?
C19 C20 H20 120.8 . . ?
C22 C21 C20 120.7(7) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C23 C22 C21 122.2(6) . . ?
C23 C22 H22 118.9 . . ?
C21 C22 H22 118.9 . . ?
C22 C23 C24 117.5(6) . . ?
C22 C23 H23 121.3 . . ?
C24 C23 H23 121.3 . . ?
C19 C24 C23 120.6(6) . . ?
C19 C24 C25 108.6(5) . . ?
C23 C24 C25 130.6(6) . . ?
C26 C25 C17 120.2(5) . . ?
C26 C25 C24 131.6(5) . . ?
C17 C25 C24 108.1(5) . . ?
C25 C26 C27 121.7(5) . . ?
C25 C26 H26 119.1 . . ?
C27 C26 H26 119.1 . . ?
C37 C28 C33 120.0(6) . . ?
C37 C28 C14 118.7(5) . . ?
C33 C28 C14 121.3(6) . . ?
C31 C30 C37 122.5(6) . . ?
C31 C30 H30 118.8 . . ?
C37 C30 H30 118.8 . . ?
C30 C31 C32 117.7(6) . . ?
C30 C31 C36 121.9(6) . . ?
C32 C31 C36 120.4(6) . . ?
C33 C32 C31 121.9(6) . . ?
C33 C32 H32 119.0 . . ?
C31 C32 H32 119.0 . . ?
C32 C33 C28 118.8(6) . . ?
C32 C33 C38 119.2(6) . . ?
C28 C33 C38 122.0(6) . . ?
C37 C34 H34A 109.5 . . ?
C37 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C37 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C30 C37 C28 119.0(6) . . ?
C30 C37 C34 118.8(6) . . ?
C28 C37 C34 122.2(6) . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 C44 121.0(5) . . ?
C40 C39 C18 128.0(5) . . ?
C44 C39 C18 111.0(5) . . ?
C39 C40 C41 117.6(6) . . ?
C39 C40 H40 121.2 . . ?
C41 C40 H40 121.2 . . ?
C42 C41 C40 121.4(6) . . ?
C42 C41 H41 119.3 . . ?
C40 C41 H41 119.3 . . ?
C43 C42 C41 120.9(6) . . ?
C43 C42 H42 119.6 . . ?
C41 C42 H42 119.6 . . ?
C42 C43 C44 118.4(6) . . ?
C42 C43 H43 120.8 . . ?
C44 C43 H43 120.8 . . ?
C43 C44 C39 120.8(6) . . ?
C43 C44 C45 130.8(6) . . ?
C39 C44 C45 108.4(5) . . ?
C46 C45 C53 120.9(6) . . ?
C46 C45 C44 130.6(5) . . ?
C53 C45 C44 108.5(5) . . ?
C45 C46 C47 121.7(6) . . ?
C45 C46 H46 119.2 . . ?
C47 C46 H46 119.2 . . ?
C46 C47 C51 117.4(5) . . ?
C46 C47 Ir2B 123.9(7) . . ?
C51 C47 Ir2B 118.7(7) . . ?
C46 C47 Ir2A 119.2(4) . . ?
C51 C47 Ir2A 123.4(5) . . ?
C49 C48 O2 122.7(9) . . ?
C49 C48 Ir2B 118.2(10) . . ?
O2 C48 Ir2B 118.9(9) . . ?
C49 C48 Ir2A 124.0(8) . . ?
O2 C48 Ir2A 113.1(7) . . ?
C48 C49 C50 130.6(11) . . ?
C48 C49 H49 114.7 . . ?
C50 C49 H49 114.7 . . ?
C49 C50 C51 124.7(8) . . ?
C49 C50 C54 113.6(8) . . ?
C51 C50 C54 121.5(6) . . ?
C47 C51 C52 119.8(6) . . ?
C47 C51 C50 121.7(6) . . ?
C52 C51 C50 118.3(5) . . ?
C53 C52 C51 120.8(5) . . ?
C53 C52 H52 119.6 . . ?
C51 C52 H52 119.6 . . ?
C52 C53 C45 119.3(5) . . ?
C52 C53 C18 129.6(5) . . ?
C45 C53 C18 111.0(5) . . ?
C55 C54 C59 120.4(8) . . ?
C55 C54 C50 120.0(7) . . ?
C59 C54 C50 119.5(7) . . ?
C56 C55 C54 119.0(9) . . ?
C56 C55 C60 119.6(9) . . ?
C54 C55 C60 121.4(8) . . ?
C55 C56 C57 122.2(9) . . ?
C55 C56 H56 118.9 . . ?
C57 C56 H56 118.9 . . ?
C56 C57 C58 118.2(8) . . ?
C56 C57 C61 122.1(10) . . ?
C58 C57 C61 119.7(10) . . ?
C59 C58 C57 121.7(9) . . ?
C59 C58 H58 119.2 . . ?
C57 C58 H58 119.2 . . ?
C58 C59 C54 118.5(8) . . ?
C58 C59 C62 119.6(8) . . ?
C54 C59 C62 121.8(7) . . ?
C55 C60 H60A 109.5 . . ?
C55 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C55 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C57 C61 H61A 109.5 . . ?
C57 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C57 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C59 C62 H62A 109.5 . . ?
C59 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C59 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
O2 C63 H63A 109.5 . . ?
O2 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
O2 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
P1 C64 H64A 109.5 . . ?
P1 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
P1 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
P1 C65 H65A 109.5 . . ?
P1 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
P1 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
P1 C66 H66A 109.5 . . ?
P1 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
P1 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
P2 C67 H67A 109.5 . . ?
P2 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
P2 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
P2 C68 H68A 109.5 . . ?
P2 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
P2 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
P2 C69 H69A 109.5 . . ?
P2 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
P2 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C71 C70 C74 106.9(7) . . ?
C71 C70 C75 124.6(8) . . ?
C74 C70 C75 128.5(8) . . ?
C71 C70 Ir2A 71.9(4) . . ?
C74 C70 Ir2A 68.0(4) . . ?
C75 C70 Ir2A 124.0(7) . . ?
C71 C70 Ir2B 76.9(6) . . ?
C74 C70 Ir2B 67.1(4) . . ?
C75 C70 Ir2B 120.2(8) . . ?
C70 C71 C72 107.4(7) . . ?
C70 C71 C76 126.2(8) . . ?
C72 C71 C76 125.9(7) . . ?
C70 C71 Ir2A 71.1(4) . . ?
C72 C71 Ir2A 72.0(4) . . ?
C76 C71 Ir2A 128.1(6) . . ?
C70 C71 Ir2B 68.8(5) . . ?
C72 C71 Ir2B 74.3(5) . . ?
C76 C71 Ir2B 128.1(6) . . ?
C73 C72 C71 108.3(7) . . ?
C73 C72 C77 125.5(8) . . ?
C71 C72 C77 125.8(7) . . ?
C73 C72 Ir2A 72.0(4) . . ?
C71 C72 Ir2A 71.0(4) . . ?
C77 C72 Ir2A 128.7(5) . . ?
C73 C72 Ir2B 70.3(5) . . ?
C71 C72 Ir2B 72.0(5) . . ?
C77 C72 Ir2B 129.4(6) . . ?
C74 C73 C72 110.1(7) . . ?
C74 C73 C78 121.7(8) . . ?
C72 C73 C78 128.1(9) . . ?
C74 C73 Ir2A 68.4(4) . . ?
C72 C73 Ir2A 71.5(4) . . ?
C78 C73 Ir2A 129.4(5) . . ?
C74 C73 Ir2B 66.2(5) . . ?
C72 C73 Ir2B 76.2(6) . . ?
C78 C73 Ir2B 126.5(6) . . ?
C73 C74 C70 106.7(6) . . ?
C73 C74 C79 131.6(8) . . ?
C70 C74 C79 120.5(8) . . ?
C73 C74 Ir2A 75.7(4) . . ?
C70 C74 Ir2A 72.5(4) . . ?
C79 C74 Ir2A 126.4(5) . . ?
C73 C74 Ir2B 79.7(6) . . ?
C70 C74 Ir2B 75.1(5) . . ?
C79 C74 Ir2B 120.5(8) . . ?
C70 C75 H02D 109.5 . . ?
C70 C75 H02E 109.5 . . ?
H02D C75 H02E 109.5 . . ?
C70 C75 H02F 109.5 . . ?
H02D C75 H02F 109.5 . . ?
H02E C75 H02F 109.5 . . ?
F10 P3 F9 97.4(7) . . ?
F10 P3 F8 94.1(6) . . ?
F9 P3 F8 99.9(6) . . ?
F10 P3 F11 94.7(7) . . ?
F9 P3 F11 91.8(5) . . ?
F8 P3 F11 164.4(6) . . ?
F10 P3 F7 167.4(7) . . ?
F9 P3 F7 93.1(6) . . ?
F8 P3 F7 91.0(6) . . ?
F11 P3 F7 77.9(6) . . ?
F10 P3 F12 83.8(5) . . ?
F9 P3 F12 177.9(4) . . ?
F8 P3 F12 81.7(4) . . ?
F11 P3 F12 86.4(5) . . ?
F7 P3 F12 85.5(5) . . ?
C71 C76 H01A 109.5 . . ?
C71 C76 H01B 109.5 . . ?
H01A C76 H01B 109.5 . . ?
C71 C76 H01C 109.5 . . ?
H01A C76 H01C 109.5 . . ?
H01B C76 H01C 109.5 . . ?
C72 C77 H02A 109.5 . . ?
C72 C77 H02B 109.5 . . ?
H02A C77 H02B 109.5 . . ?
C72 C77 H77 109.5 . . ?
H02A C77 H77 109.5 . . ?
H02B C77 H77 109.5 . . ?
C73 C78 H01G 109.5 . . ?
C73 C78 H01H 109.5 . . ?
H01G C78 H01H 109.5 . . ?
C73 C78 H01I 109.5 . . ?
H01G C78 H01I 109.5 . . ?
H01H C78 H01I 109.5 . . ?
C48 Ir2A C47 91.5(3) . . ?
C48 Ir2A C74 109.2(4) . . ?
C47 Ir2A C74 97.5(3) . . ?
C48 Ir2A C70 88.3(4) . . ?
C47 Ir2A C70 132.6(3) . . ?
C74 Ir2A C70 39.5(3) . . ?
C48 Ir2A C71 105.4(4) . . ?
C47 Ir2A C71 157.9(3) . . ?
C74 Ir2A C71 63.9(3) . . ?
C70 Ir2A C71 36.9(3) . . ?
C48 Ir2A C72 142.4(3) . . ?
C47 Ir2A C72 125.0(3) . . ?
C74 Ir2A C72 62.0(3) . . ?
C70 Ir2A C72 61.4(3) . . ?
C71 Ir2A C72 37.0(3) . . ?
C48 Ir2A P2 87.5(3) . . ?
C47 Ir2A P2 88.05(18) . . ?
C74 Ir2A P2 162.2(2) . . ?
C70 Ir2A P2 139.2(2) . . ?
C71 Ir2A P2 106.4(2) . . ?
C72 Ir2A P2 101.0(2) . . ?
C48 Ir2A C73 144.9(4) . . ?
C47 Ir2A C73 96.6(3) . . ?
C74 Ir2A C73 35.9(3) . . ?
C70 Ir2A C73 61.4(3) . . ?
C71 Ir2A C73 61.5(3) . . ?
C72 Ir2A C73 36.4(3) . . ?
P2 Ir2A C73 126.8(3) . . ?
C48 Ir2B C47 102.1(12) . . ?
C48 Ir2B C74 111.9(6) . . ?
C47 Ir2B C74 100.6(5) . . ?
C48 Ir2B P2 90.2(5) . . ?
C47 Ir2B P2 91.8(5) . . ?
C74 Ir2B P2 151.3(11) . . ?
C48 Ir2B C70 88.2(5) . . ?
C47 Ir2B C70 136.2(5) . . ?
C74 Ir2B C70 37.8(4) . . ?
P2 Ir2B C70 131.0(8) . . ?
C48 Ir2B C73 144.4(6) . . ?
C47 Ir2B C73 96.8(4) . . ?
C74 Ir2B C73 34.1(4) . . ?
P2 Ir2B C73 119.2(9) . . ?
C70 Ir2B C73 57.8(5) . . ?
C48 Ir2B C71 102.1(6) . . ?
C47 Ir2B C71 153.3(8) . . ?
C74 Ir2B C71 59.6(5) . . ?
P2 Ir2B C71 99.2(7) . . ?
C70 Ir2B C71 34.3(4) . . ?
C73 Ir2B C71 56.6(5) . . ?
C48 Ir2B C72 135.6(8) . . ?
C47 Ir2B C72 121.9(6) . . ?
C74 Ir2B C72 57.6(5) . . ?
P2 Ir2B C72 93.9(7) . . ?
C70 Ir2B C72 56.6(5) . . ?
C73 Ir2B C72 33.5(4) . . ?
C71 Ir2B C72 33.6(4) . . ?
C67 P2 C69 105.5(7) . . ?
C67 P2 C68 100.0(8) . . ?
C69 P2 C68 102.8(9) . . ?
C67 P2 Ir2A 117.3(4) . . ?
C69 P2 Ir2A 114.8(6) . . ?
C68 P2 Ir2A 114.4(4) . . ?
C67 P2 Ir2B 111.4(7) . . ?
C69 P2 Ir2B 118.1(7) . . ?
C68 P2 Ir2B 117.0(6) . . ?
C74 C79 H01D 109.5 . . ?
C74 C79 H01E 109.5 . . ?
H01D C79 H01E 109.5 . . ?
C74 C79 H01F 109.5 . . ?
H01D C79 H01F 109.5 . . ?
H01E C79 H01F 109.5 . . ?
C14 C13 C11 125.6(6) . . ?
C14 C13 Ir1B 100.2(5) . . ?
C11 C13 Ir1B 25.6(4) . . ?
C14 C13 H13 117.2 . . ?
C11 C13 H13 117.2 . . ?
Ir1B C13 H13 142.6 . . ?
O1 C11 C13 119.2(6) . . ?
O1 C11 Ir1B 111.3(6) . . ?
C13 C11 Ir1B 129.4(6) . . ?
O1 C11 Ir1A 113.7(5) . . ?
C13 C11 Ir1A 126.9(5) . . ?
C13 C14 C15 124.6(6) . . ?
C13 C14 C28 116.9(6) . . ?
C15 C14 C28 118.4(5) . . ?
C27 C15 C16 120.5(6) . . ?
C27 C15 C14 122.7(6) . . ?
C16 C15 C14 116.7(6) . . ?
C15 C27 C26 116.9(5) . . ?
C15 C27 Ir1A 125.8(5) . . ?
C26 C27 Ir1A 117.0(4) . . ?
C15 C27 Ir1B 113.5(6) . . ?
C26 C27 Ir1B 129.5(6) . . ?

_refine_diff_density_max         1.576
_refine_diff_density_min         -2.141
_refine_diff_density_rms         0.135




####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_32087401_0m_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2215146'
loop_
_audit_author_name
_audit_author_address
'Maria Talavera'
;Universidade de Vigo
Spain
;
_audit_update_record             
;
2022-10-25 deposited with the CCDC.	2022-12-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C67 H77 F6 Ir O2 P2'
_chemical_formula_weight         1282.42

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'
O O 0.0106 0.0060 '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'
P P 0.1023 0.0942 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.9712(7)
_cell_length_b                   16.5219(10)
_cell_length_c                   18.1008(9)
_cell_angle_alpha                95.576(2)
_cell_angle_beta                 107.732(2)
_cell_angle_gamma                111.124(2)
_cell_volume                     3093.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9326
_cell_measurement_theta_min      2.71
_cell_measurement_theta_max      28.28

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_F_000             1312
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.284
_exptl_crystal_size_mid          0.237
_exptl_crystal_size_min          0.042
_exptl_absorpt_coefficient_mu    2.270
_shelx_estimated_absorpt_T_min   0.565
_shelx_estimated_absorpt_T_max   0.911
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5686
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec high brillance I\muS microsource'
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            180956
_diffrn_reflns_av_unetI/netI     0.0188
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.959
_diffrn_reflns_theta_max         28.330
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             15374
_reflns_number_gt                14764
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
'Refined as a 2-component inversion twin.,SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0382P)²+7.0136P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15374
_refine_ls_number_parameters     731
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0364
_refine_ls_wR_factor_ref         0.0937
_refine_ls_wR_factor_gt          0.0928
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_restrained_S_all      1.134
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
P1 P 1.05303(9) 0.73797(6) 0.94479(5) 0.03159(18) Uani 1 1 d . . . . .
F1 F 0.8452(6) 0.8508(5) 0.9959(4) 0.169(3) Uani 1 1 d . . . . .
O2 O 0.7530(3) 0.2805(2) 0.43637(17) 0.0515(8) Uani 1 1 d . . . . .
C2 C 1.1684(3) 0.7049(3) 0.7464(2) 0.0361(7) Uani 1 1 d . . . . .
F3 F 0.6983(6) 0.7510(3) 1.0299(3) 0.134(2) Uani 1 1 d . . . . .
C3 C 1.2532(3) 0.7363(3) 0.8273(2) 0.0352(7) Uani 1 1 d . . . . .
F4 F 0.7675(7) 0.9467(3) 1.0139(4) 0.151(2) Uani 1 1 d . . . . .
C4 C 1.2725(3) 0.8284(2) 0.8533(2) 0.0337(7) Uani 1 1 d . . . . .
F5 F 0.8209(5) 0.8800(4) 1.1122(3) 0.1231(17) Uani 1 1 d . . . . .
C5 C 1.1984(3) 0.8513(3) 0.7885(2) 0.0353(7) Uani 1 1 d . . . . .
F6 F 0.6474(5) 0.8208(4) 0.9313(2) 0.135(2) Uani 1 1 d . . . . .
C6 C 1.0512(4) 0.7724(3) 0.6395(2) 0.0484(10) Uani 1 1 d . . . . .
H6A H 1.107637 0.794015 0.609698 0.073 Uiso 1 1 calc R U . . .
H6B H 1.005963 0.810949 0.642365 0.073 Uiso 1 1 calc R U . . .
H6C H 0.988269 0.711194 0.612316 0.073 Uiso 1 1 calc R U . . .
C7 C 1.1290(4) 0.6167(3) 0.6923(3) 0.0452(9) Uani 1 1 d . . . . .
H7A H 1.037365 0.593352 0.659211 0.068 Uiso 1 1 calc R U . . .
H7B H 1.144089 0.574562 0.724443 0.068 Uiso 1 1 calc R U . . .
H7C H 1.179669 0.624482 0.657973 0.068 Uiso 1 1 calc R U . . .
C8 C 1.3279(4) 0.6902(3) 0.8738(3) 0.0481(10) Uani 1 1 d . . . . .
H8A H 1.279959 0.625422 0.853731 0.072 Uiso 1 1 calc R U . . .
H8B H 1.341186 0.706357 0.930306 0.072 Uiso 1 1 calc R U . . .
H8C H 1.411529 0.708532 0.867718 0.072 Uiso 1 1 calc R U . . .
C9 C 1.3672(4) 0.8901(3) 0.9316(2) 0.0451(9) Uani 1 1 d . . . . .
H9A H 1.452689 0.916236 0.928238 0.068 Uiso 1 1 calc R U . . .
H9B H 1.370243 0.856759 0.973503 0.068 Uiso 1 1 calc R U . . .
H9C H 1.340840 0.937768 0.944166 0.068 Uiso 1 1 calc R U . . .
C10 C 1.1995(4) 0.9420(3) 0.7859(3) 0.0465(9) Uani 1 1 d . . . . .
H10A H 1.263481 0.974484 0.764044 0.070 Uiso 1 1 calc R U . . .
H10B H 1.221594 0.975016 0.839973 0.070 Uiso 1 1 calc R U . . .
H10C H 1.114217 0.935759 0.751980 0.070 Uiso 1 1 calc R U . . .
C00B C 0.7114(3) 0.4841(2) 0.71096(18) 0.0258(6) Uani 1 1 d . . . . .
H00B H 0.623280 0.464230 0.678301 0.031 Uiso 1 1 calc R U . . .
C11 C 0.9207(3) 0.7790(2) 0.79863(19) 0.0297(6) Uani 1 1 d . . . . .
C12 C 0.7882(3) 0.7289(2) 0.7504(2) 0.0298(6) Uani 1 1 d . . . . .
H12 H 0.735533 0.760769 0.738098 0.036 Uiso 1 1 calc R U . . .
C13 C 0.7310(3) 0.6386(2) 0.72058(19) 0.0278(6) Uani 1 1 d . . . . .
C14 C 0.7916(3) 0.5773(2) 0.73835(18) 0.0256(6) Uani 1 1 d . . . . .
C15 C 0.9254(3) 0.6081(2) 0.78507(18) 0.0259(6) Uani 1 1 d . . . . .
C16 C 0.9711(3) 0.5421(2) 0.80455(19) 0.0306(7) Uani 1 1 d . . . . .
H16 H 1.059101 0.560223 0.836536 0.037 Uiso 1 1 calc R U . . .
C17 C 0.8923(3) 0.4526(2) 0.77871(18) 0.0289(6) Uani 1 1 d . . . . .
C18 C 0.9178(4) 0.3735(2) 0.79140(19) 0.0314(7) Uani 1 1 d . . . . .
C19 C 1.0338(4) 0.3662(3) 0.8300(2) 0.0406(8) Uani 1 1 d . . . . .
H19 H 1.112202 0.417780 0.854986 0.049 Uiso 1 1 calc R U . . .
C20 C 1.0303(5) 0.2812(3) 0.8304(2) 0.0468(10) Uani 1 1 d . . . . .
H20 H 1.107483 0.274606 0.856306 0.056 Uiso 1 1 calc R U . . .
C21 C 0.9171(5) 0.2066(3) 0.7939(2) 0.0465(10) Uani 1 1 d . . . . .
H21 H 0.917643 0.149377 0.795068 0.056 Uiso 1 1 calc R U . . .
C22 C 0.8008(4) 0.2126(3) 0.7549(2) 0.0402(8) Uani 1 1 d . . . . .
H22 H 0.722964 0.160691 0.729532 0.048 Uiso 1 1 calc R U . . .
C23 C 0.8035(4) 0.2973(3) 0.7548(2) 0.0330(7) Uani 1 1 d . . . . .
C24 C 0.6922(3) 0.3223(2) 0.71428(19) 0.0295(6) Uani 1 1 d . . . . .
C25 C 0.7611(3) 0.4232(2) 0.73163(18) 0.0275(6) Uani 1 1 d . . . . .
O1 O 0.9598(2) 0.86514(17) 0.82962(15) 0.0349(5) Uani 1 1 d . . . . .
C1 C 1.1304(3) 0.7740(3) 0.7225(2) 0.0356(7) Uani 1 1 d . . . . .
P2 P 0.73302(10) 0.84921(7) 1.01968(6) 0.0383(2) Uani 1 1 d . . . . .
F2 F 0.6238(4) 0.8510(4) 1.0488(3) 0.1149(18) Uani 1 1 d . . . . .
C30 C 0.5819(4) 0.2928(2) 0.7453(2) 0.0350(7) Uani 1 1 d . . . . .
C31 C 0.5873(5) 0.3159(3) 0.8229(3) 0.0457(10) Uani 1 1 d . . . . .
H31 H 0.666166 0.355103 0.864010 0.055 Uiso 1 1 calc R U . . .
C32 C 0.4761(6) 0.2807(4) 0.8388(3) 0.0582(12) Uani 1 1 d . . . . .
H32 H 0.478136 0.295774 0.891373 0.070 Uiso 1 1 calc R U . . .
C33 C 0.3619(6) 0.2237(4) 0.7787(4) 0.0647(14) Uani 1 1 d . . . . .
H33 H 0.286702 0.198683 0.791020 0.078 Uiso 1 1 calc R U . . .
C34 C 0.3543(5) 0.2022(3) 0.7009(3) 0.0559(12) Uani 1 1 d . . . . .
H34 H 0.274637 0.164081 0.659780 0.067 Uiso 1 1 calc R U . . .
C35 C 0.4671(4) 0.2380(3) 0.6842(3) 0.0409(9) Uani 1 1 d . . . . .
C36 C 0.4909(3) 0.2262(2) 0.6089(2) 0.0336(7) Uani 1 1 d . . . . .
C37 C 0.6222(3) 0.2755(2) 0.6263(2) 0.0293(6) Uani 1 1 d . . . . .
C38 C 0.6740(3) 0.2752(2) 0.5680(2) 0.0302(6) Uani 1 1 d . . . . .
H38 H 0.762750 0.309969 0.579718 0.036 Uiso 1 1 calc R U . . .
C39 C 0.5938(3) 0.2229(2) 0.4913(2) 0.0322(7) Uani 1 1 d . . . . .
C40 C 0.4628(4) 0.1737(2) 0.4739(2) 0.0369(8) Uani 1 1 d . . . . .
H40 H 0.409184 0.137782 0.421777 0.044 Uiso 1 1 calc R U . . .
C41 C 0.4099(4) 0.1769(2) 0.5326(3) 0.0394(8) Uani 1 1 d . . . . .
H41 H 0.320160 0.145760 0.520190 0.047 Uiso 1 1 calc R U . . .
C50 C 0.6524(4) 0.2204(2) 0.4296(2) 0.0359(7) Uani 1 1 d . . . . .
C51 C 0.5869(4) 0.1407(2) 0.3604(2) 0.0343(7) Uani 1 1 d . . . . .
C52 C 0.5230(3) 0.1483(2) 0.2844(2) 0.0316(7) Uani 1 1 d . . . . .
C53 C 0.4705(3) 0.0751(2) 0.2206(2) 0.0349(7) Uani 1 1 d . . . . .
H53 H 0.425344 0.079140 0.168883 0.042 Uiso 1 1 calc R U . . .
C54 C 0.4829(4) -0.0043(3) 0.2309(2) 0.0405(8) Uani 1 1 d . . . . .
C55 C 0.5449(4) -0.0100(3) 0.3068(3) 0.0470(10) Uani 1 1 d . . . . .
H55 H 0.552807 -0.064007 0.314558 0.056 Uiso 1 1 calc R U . . .
C56 C 0.5962(4) 0.0612(3) 0.3724(2) 0.0443(9) Uani 1 1 d . . . . .
C57 C 0.5128(4) 0.2345(2) 0.2721(2) 0.0360(7) Uani 1 1 d . . . . .
H57A H 0.447184 0.223866 0.219748 0.054 Uiso 1 1 calc R U . . .
H57B H 0.595969 0.278003 0.274669 0.054 Uiso 1 1 calc R U . . .
H57C H 0.488524 0.257683 0.313857 0.054 Uiso 1 1 calc R U . . .
C58 C 0.4335(4) -0.0813(3) 0.1604(3) 0.0529(11) Uani 1 1 d . . . . .
H58A H 0.389267 -0.066748 0.111913 0.079 Uiso 1 1 calc R U . . .
H58B H 0.373354 -0.134889 0.168957 0.079 Uiso 1 1 calc R U . . .
H58C H 0.505963 -0.092353 0.154707 0.079 Uiso 1 1 calc R U . . .
C59 C 0.6662(6) 0.0537(3) 0.4551(3) 0.0672(15) Uani 1 1 d . . . . .
H59A H 0.693665 0.004853 0.450466 0.101 Uiso 1 1 calc R U . . .
H59B H 0.608421 0.041575 0.484992 0.101 Uiso 1 1 calc R U . . .
H59C H 0.741851 0.109771 0.483303 0.101 Uiso 1 1 calc R U . . .
C60 C 0.8716(4) 0.9080(3) 0.8251(3) 0.0428(9) Uani 1 1 d . . . . .
H60A H 0.830708 0.909012 0.769523 0.064 Uiso 1 1 calc R U . . .
H60B H 0.919344 0.969290 0.857654 0.064 Uiso 1 1 calc R U . . .
H60C H 0.805400 0.874653 0.845030 0.064 Uiso 1 1 calc R U . . .
C70 C 1.1542(4) 0.6939(3) 1.0084(2) 0.0436(9) Uani 1 1 d . . . . .
H70A H 1.128831 0.631483 0.983401 0.065 Uiso 1 1 calc R U . . .
H70B H 1.144274 0.697539 1.060204 0.065 Uiso 1 1 calc R U . . .
H70C H 1.244226 0.728835 1.015906 0.065 Uiso 1 1 calc R U . . .
C71 C 1.1007(4) 0.8477(3) 1.0041(2) 0.0408(8) Uani 1 1 d . . . . .
H71A H 1.188193 0.886084 1.009084 0.061 Uiso 1 1 calc R U . . .
H71B H 1.098333 0.842977 1.057180 0.061 Uiso 1 1 calc R U . . .
H71C H 1.041323 0.873423 0.978078 0.061 Uiso 1 1 calc R U . . .
C72 C 0.8957(4) 0.6730(3) 0.9471(2) 0.0438(9) Uani 1 1 d . . . . .
H72A H 0.831957 0.691222 0.913537 0.066 Uiso 1 1 calc R U . . .
H72B H 0.898699 0.683188 1.002053 0.066 Uiso 1 1 calc R U . . .
H72C H 0.871432 0.609455 0.926922 0.066 Uiso 1 1 calc R U . . .
C80 C 0.5920(3) 0.6017(2) 0.6661(2) 0.0318(7) Uani 1 1 d . . . . .
C81 C 0.4932(3) 0.5629(2) 0.6937(2) 0.0370(8) Uani 1 1 d . . . . .
C82 C 0.3654(4) 0.5315(3) 0.6400(3) 0.0435(9) Uani 1 1 d . . . . .
H82 H 0.297191 0.504208 0.658042 0.052 Uiso 1 1 calc R U . . .
C83 C 0.3363(4) 0.5394(3) 0.5618(3) 0.0464(10) Uani 1 1 d . . . . .
C84 C 0.4360(4) 0.5779(3) 0.5355(2) 0.0430(9) Uani 1 1 d . . . . .
H84 H 0.416796 0.582988 0.481722 0.052 Uiso 1 1 calc R U . . .
C85 C 0.5643(4) 0.6094(2) 0.5864(2) 0.0368(8) Uani 1 1 d . . . . .
C86 C 0.5206(4) 0.5569(3) 0.7798(3) 0.0445(9) Uani 1 1 d . . . . .
H86A H 0.439356 0.531753 0.788590 0.067 Uiso 1 1 calc R U . . .
H86B H 0.573721 0.616705 0.814765 0.067 Uiso 1 1 calc R U . . .
H86C H 0.566633 0.518479 0.791898 0.067 Uiso 1 1 calc R U . . .
C87 C 0.1975(4) 0.5069(3) 0.5054(3) 0.0606(14) Uani 1 1 d . . . . .
H87A H 0.192938 0.495640 0.450128 0.091 Uiso 1 1 calc R U . . .
H87B H 0.165348 0.552410 0.513773 0.091 Uiso 1 1 calc R U . . .
H87C H 0.144758 0.451541 0.515828 0.091 Uiso 1 1 calc R U . . .
C88 C 0.6696(4) 0.6516(3) 0.5551(2) 0.0419(9) Uani 1 1 d . . . . .
H88A H 0.633587 0.636277 0.496654 0.063 Uiso 1 1 calc R U . . .
H88B H 0.736401 0.629338 0.573725 0.063 Uiso 1 1 calc R U . . .
H88C H 0.707137 0.716532 0.574567 0.063 Uiso 1 1 calc R U . . .
C90 C 0.0290(8) 0.3281(7) 0.6110(6) 0.121(3) Uani 1 1 d . . . . .
H90A H 0.074598 0.392716 0.633066 0.181 Uiso 1 1 calc R U . . .
H90B H -0.008421 0.299849 0.648036 0.181 Uiso 1 1 calc R U . . .
H90C H -0.039720 0.315966 0.559638 0.181 Uiso 1 1 calc R U . . .
C91 C 0.1223(9) 0.2909(6) 0.5992(6) 0.115(3) Uani 1 1 d . . . . .
H91A H 0.192828 0.305347 0.651062 0.139 Uiso 1 1 calc R U . . .
H91B H 0.160570 0.320599 0.562452 0.139 Uiso 1 1 calc R U . . .
C92 C 0.0582(9) 0.1866(6) 0.5644(5) 0.108(3) Uani 1 1 d . . . . .
H92A H -0.012514 0.171582 0.512487 0.129 Uiso 1 1 calc R U . . .
H92B H 0.122974 0.167143 0.555177 0.129 Uiso 1 1 calc R U . . .
C93 C 0.0059(7) 0.1376(5) 0.6208(4) 0.089(2) Uani 1 1 d . . . . .
H93A H -0.071846 0.146170 0.620698 0.107 Uiso 1 1 calc R U . . .
H93B H 0.070982 0.162086 0.675651 0.107 Uiso 1 1 calc R U . . .
C94 C -0.0297(8) 0.0332(5) 0.5941(5) 0.103(2) Uani 1 1 d . . . . .
H94A H -0.087252 0.009771 0.537298 0.123 Uiso 1 1 calc R U . . .
H94B H 0.049386 0.023560 0.600620 0.123 Uiso 1 1 calc R U . . .
C95 C -0.0976(9) -0.0153(6) 0.6471(6) 0.118(3) Uani 1 1 d . . . . .
H95A H -0.173890 -0.003434 0.641773 0.177 Uiso 1 1 calc R U . . .
H95B H -0.038488 0.006328 0.702853 0.177 Uiso 1 1 calc R U . . .
H95C H -0.123692 -0.079656 0.630276 0.177 Uiso 1 1 calc R U . . .
Ir1A Ir 1.05959(3) 0.73760(2) 0.81963(2) 0.02149(11) Uani 0.879(3) 1 d . . P A
1
Ir1B Ir 1.0407(6) 0.7190(6) 0.8210(3) 0.110(2) Uani 0.121(3) 1 d . . P A 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
P1 C71 1.807(4) . ?
P1 C70 1.808(4) . ?
P1 C72 1.817(4) . ?
P1 Ir1B 2.183(6) . ?
P1 Ir1A 2.2901(9) . ?
F1 P2 1.523(4) . ?
O2 C50 1.215(5) . ?
C2 C3 1.419(5) . ?
C2 C1 1.432(6) . ?
C2 C7 1.500(5) . ?
C2 Ir1A 2.274(3) . ?
C2 Ir1B 2.382(7) . ?
F3 P2 1.568(4) . ?
C3 C4 1.460(5) . ?
C3 C8 1.499(5) . ?
C3 Ir1A 2.287(3) . ?
C3 Ir1B 2.420(6) . ?
F4 P2 1.536(4) . ?
C4 C5 1.415(5) . ?
C4 C9 1.496(5) . ?
C4 Ir1A 2.289(3) . ?
C4 Ir1B 2.550(9) . ?
F5 P2 1.595(4) . ?
C5 C1 1.443(5) . ?
C5 C10 1.499(6) . ?
C5 Ir1A 2.266(4) . ?
C5 Ir1B 2.577(11) . ?
F6 P2 1.529(4) . ?
C6 C1 1.504(5) . ?
C00B C25 1.369(4) . ?
C00B C14 1.426(5) . ?
C11 O1 1.329(4) . ?
C11 C12 1.426(5) . ?
C11 Ir1A 1.964(3) . ?
C11 Ir1B 1.989(6) . ?
C12 C13 1.367(5) . ?
C13 C14 1.451(4) . ?
C13 C80 1.506(4) . ?
C14 C15 1.429(4) . ?
C15 C16 1.414(4) . ?
C15 Ir1B 1.757(10) . ?
C15 Ir1A 2.050(3) . ?
C16 C17 1.373(5) . ?
C17 C25 1.408(5) . ?
C17 C18 1.469(4) . ?
C18 C23 1.393(6) . ?
C18 C19 1.406(5) . ?
C19 C20 1.391(6) . ?
C20 C21 1.373(7) . ?
C21 C22 1.400(6) . ?
C22 C23 1.387(5) . ?
C23 C24 1.532(5) . ?
C24 C25 1.519(5) . ?
C24 C37 1.522(5) . ?
C24 C30 1.529(5) . ?
O1 C60 1.457(4) . ?
C1 Ir1A 2.218(3) . ?
C1 Ir1B 2.438(10) . ?
P2 F2 1.560(3) . ?
C30 C35 1.384(6) . ?
C30 C31 1.394(5) . ?
C31 C32 1.379(6) . ?
C32 C33 1.381(8) . ?
C33 C34 1.386(7) . ?
C34 C35 1.405(5) . ?
C35 C36 1.484(5) . ?
C36 C41 1.381(6) . ?
C36 C37 1.400(5) . ?
C37 C38 1.378(5) . ?
C38 C39 1.397(5) . ?
C39 C40 1.397(5) . ?
C39 C50 1.493(5) . ?
C40 C41 1.397(5) . ?
C50 C51 1.503(5) . ?
C51 C56 1.389(5) . ?
C51 C52 1.398(5) . ?
C52 C53 1.390(5) . ?
C52 C57 1.504(5) . ?
C53 C54 1.397(6) . ?
C54 C55 1.379(6) . ?
C54 C58 1.510(5) . ?
C55 C56 1.391(6) . ?
C56 C59 1.519(6) . ?
C80 C81 1.390(5) . ?
C80 C85 1.408(5) . ?
C81 C82 1.407(5) . ?
C81 C86 1.513(6) . ?
C82 C83 1.383(7) . ?
C83 C84 1.383(7) . ?
C83 C87 1.519(5) . ?
C84 C85 1.395(5) . ?
C85 C88 1.508(6) . ?
C90 C91 1.512(12) . ?
C91 C92 1.580(12) . ?
C92 C93 1.508(10) . ?
C93 C94 1.604(11) . ?
C94 C95 1.542(11) . ?

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
C71 P1 C70 103.4(2) . . ?
C71 P1 C72 104.3(2) . . ?
C70 P1 C72 102.5(2) . . ?
C71 P1 Ir1B 121.0(3) . . ?
C70 P1 Ir1B 115.1(2) . . ?
C72 P1 Ir1B 108.6(2) . . ?
C71 P1 Ir1A 113.95(14) . . ?
C70 P1 Ir1A 116.31(14) . . ?
C72 P1 Ir1A 114.82(13) . . ?
C3 C2 C1 108.3(3) . . ?
C3 C2 C7 126.9(4) . . ?
C1 C2 C7 124.7(4) . . ?
C3 C2 Ir1A 72.4(2) . . ?
C1 C2 Ir1A 69.33(19) . . ?
C7 C2 Ir1A 126.3(3) . . ?
C3 C2 Ir1B 74.3(2) . . ?
C1 C2 Ir1B 74.9(3) . . ?
C7 C2 Ir1B 119.4(3) . . ?
C2 C3 C4 107.6(3) . . ?
C2 C3 C8 126.4(4) . . ?
C4 C3 C8 125.2(4) . . ?
C2 C3 Ir1A 71.4(2) . . ?
C4 C3 Ir1A 71.49(19) . . ?
C8 C3 Ir1A 130.6(3) . . ?
C2 C3 Ir1B 71.4(2) . . ?
C4 C3 Ir1B 77.9(3) . . ?
C8 C3 Ir1B 124.7(4) . . ?
C5 C4 C3 108.0(3) . . ?
C5 C4 C9 126.5(4) . . ?
C3 C4 C9 125.1(4) . . ?
C5 C4 Ir1A 71.0(2) . . ?
C3 C4 Ir1A 71.31(19) . . ?
C9 C4 Ir1A 129.0(2) . . ?
C5 C4 Ir1B 75.0(3) . . ?
C3 C4 Ir1B 68.1(2) . . ?
C9 C4 Ir1B 128.1(3) . . ?
C4 C5 C1 107.9(3) . . ?
C4 C5 C10 126.2(4) . . ?
C1 C5 C10 125.7(4) . . ?
C4 C5 Ir1A 72.8(2) . . ?
C1 C5 Ir1A 69.5(2) . . ?
C10 C5 Ir1A 127.6(3) . . ?
C4 C5 Ir1B 72.9(2) . . ?
C1 C5 Ir1B 68.0(2) . . ?
C10 C5 Ir1B 128.8(3) . . ?
C25 C00B C14 120.2(3) . . ?
O1 C11 C12 118.2(3) . . ?
O1 C11 Ir1A 114.3(2) . . ?
C12 C11 Ir1A 127.4(3) . . ?
O1 C11 Ir1B 121.6(3) . . ?
C12 C11 Ir1B 120.1(3) . . ?
C13 C12 C11 125.2(3) . . ?
C12 C13 C14 125.8(3) . . ?
C12 C13 C80 115.4(3) . . ?
C14 C13 C80 118.8(3) . . ?
C00B C14 C15 120.5(3) . . ?
C00B C14 C13 117.6(3) . . ?
C15 C14 C13 121.8(3) . . ?
C16 C15 C14 116.7(3) . . ?
C16 C15 Ir1B 115.8(3) . . ?
C14 C15 Ir1B 127.5(3) . . ?
C16 C15 Ir1A 116.8(2) . . ?
C14 C15 Ir1A 126.3(2) . . ?
C17 C16 C15 122.1(3) . . ?
C16 C17 C25 120.6(3) . . ?
C16 C17 C18 131.5(3) . . ?
C25 C17 C18 107.8(3) . . ?
C23 C18 C19 120.3(3) . . ?
C23 C18 C17 109.2(3) . . ?
C19 C18 C17 130.4(4) . . ?
C20 C19 C18 118.1(4) . . ?
C21 C20 C19 120.9(4) . . ?
C20 C21 C22 121.8(4) . . ?
C23 C22 C21 117.6(4) . . ?
C22 C23 C18 121.3(3) . . ?
C22 C23 C24 128.1(4) . . ?
C18 C23 C24 110.5(3) . . ?
C25 C24 C37 115.2(3) . . ?
C25 C24 C30 112.2(3) . . ?
C37 C24 C30 101.3(3) . . ?
C25 C24 C23 101.3(3) . . ?
C37 C24 C23 112.6(3) . . ?
C30 C24 C23 114.8(3) . . ?
C00B C25 C17 119.9(3) . . ?
C00B C25 C24 129.0(3) . . ?
C17 C25 C24 111.1(3) . . ?
C11 O1 C60 123.1(3) . . ?
C2 C1 C5 108.0(3) . . ?
C2 C1 C6 126.1(4) . . ?
C5 C1 C6 125.1(4) . . ?
C2 C1 Ir1A 73.5(2) . . ?
C5 C1 Ir1A 73.0(2) . . ?
C6 C1 Ir1A 126.8(3) . . ?
C2 C1 Ir1B 70.6(2) . . ?
C5 C1 Ir1B 78.7(3) . . ?
C6 C1 Ir1B 124.2(3) . . ?
F1 P2 F6 89.0(4) . . ?
F1 P2 F4 89.5(4) . . ?
F6 P2 F4 88.3(3) . . ?
F1 P2 F2 176.7(4) . . ?
F6 P2 F2 94.1(3) . . ?
F4 P2 F2 89.6(3) . . ?
F1 P2 F3 92.2(3) . . ?
F6 P2 F3 94.0(3) . . ?
F4 P2 F3 177.2(3) . . ?
F2 P2 F3 88.7(3) . . ?
F1 P2 F5 91.9(4) . . ?
F6 P2 F5 178.9(4) . . ?
F4 P2 F5 91.0(3) . . ?
F2 P2 F5 85.0(3) . . ?
F3 P2 F5 86.7(3) . . ?
C35 C30 C31 121.3(4) . . ?
C35 C30 C24 110.7(3) . . ?
C31 C30 C24 127.9(4) . . ?
C32 C31 C30 118.8(5) . . ?
C31 C32 C33 120.2(4) . . ?
C32 C33 C34 121.6(4) . . ?
C33 C34 C35 118.4(5) . . ?
C30 C35 C34 119.5(4) . . ?
C30 C35 C36 109.2(3) . . ?
C34 C35 C36 131.3(4) . . ?
C41 C36 C37 120.7(3) . . ?
C41 C36 C35 131.8(3) . . ?
C37 C36 C35 107.5(3) . . ?
C38 C37 C36 120.8(3) . . ?
C38 C37 C24 127.9(3) . . ?
C36 C37 C24 111.2(3) . . ?
C37 C38 C39 118.9(3) . . ?
C40 C39 C38 120.3(3) . . ?
C40 C39 C50 121.4(3) . . ?
C38 C39 C50 118.2(3) . . ?
C39 C40 C41 120.5(3) . . ?
C36 C41 C40 118.7(3) . . ?
O2 C50 C39 120.7(3) . . ?
O2 C50 C51 120.5(3) . . ?
C39 C50 C51 118.8(3) . . ?
C56 C51 C52 120.9(3) . . ?
C56 C51 C50 119.0(3) . . ?
C52 C51 C50 119.9(3) . . ?
C53 C52 C51 118.7(3) . . ?
C53 C52 C57 120.9(3) . . ?
C51 C52 C57 120.5(3) . . ?
C52 C53 C54 121.3(3) . . ?
C55 C54 C53 118.5(3) . . ?
C55 C54 C58 120.6(4) . . ?
C53 C54 C58 120.9(4) . . ?
C54 C55 C56 121.8(4) . . ?
C51 C56 C55 118.7(4) . . ?
C51 C56 C59 120.6(4) . . ?
C55 C56 C59 120.7(4) . . ?
C81 C80 C85 120.7(3) . . ?
C81 C80 C13 121.3(3) . . ?
C85 C80 C13 118.0(3) . . ?
C80 C81 C82 118.4(4) . . ?
C80 C81 C86 121.5(3) . . ?
C82 C81 C86 120.1(4) . . ?
C83 C82 C81 121.9(4) . . ?
C82 C83 C84 118.8(4) . . ?
C82 C83 C87 120.9(5) . . ?
C84 C83 C87 120.3(4) . . ?
C83 C84 C85 121.5(4) . . ?
C84 C85 C80 118.9(4) . . ?
C84 C85 C88 119.4(4) . . ?
C80 C85 C88 121.7(3) . . ?
C90 C91 C92 113.5(8) . . ?
C93 C92 C91 111.1(7) . . ?
C92 C93 C94 110.0(7) . . ?
C95 C94 C93 108.0(7) . . ?
C11 Ir1A C15 89.71(14) . . ?
C11 Ir1A C1 101.01(14) . . ?
C15 Ir1A C1 110.27(13) . . ?
C11 Ir1A C5 96.90(14) . . ?
C15 Ir1A C5 147.80(12) . . ?
C1 Ir1A C5 37.53(13) . . ?
C11 Ir1A C2 134.46(14) . . ?
C15 Ir1A C2 91.53(13) . . ?
C1 Ir1A C2 37.14(14) . . ?
C5 Ir1A C2 61.65(14) . . ?
C11 Ir1A C3 158.32(14) . . ?
C15 Ir1A C3 108.05(13) . . ?
C1 Ir1A C3 61.71(13) . . ?
C5 Ir1A C3 61.45(14) . . ?
C2 Ir1A C3 36.26(13) . . ?
C11 Ir1A C4 124.62(14) . . ?
C15 Ir1A C4 145.16(13) . . ?
C1 Ir1A C4 61.68(13) . . ?
C5 Ir1A C4 36.19(13) . . ?
C2 Ir1A C4 61.21(13) . . ?
C3 Ir1A C4 37.20(13) . . ?
C11 Ir1A P1 86.38(10) . . ?
C15 Ir1A P1 87.51(9) . . ?
C1 Ir1A P1 160.57(10) . . ?
C5 Ir1A P1 124.24(9) . . ?
C2 Ir1A P1 139.16(10) . . ?
C3 Ir1A P1 106.22(9) . . ?
C4 Ir1A P1 99.30(9) . . ?
C15 Ir1B C11 98.0(3) . . ?
C15 Ir1B P1 98.9(5) . . ?
C11 Ir1B P1 88.8(2) . . ?
C15 Ir1B C2 95.9(3) . . ?
C11 Ir1B C2 126.6(4) . . ?
P1 Ir1B C2 139.0(2) . . ?
C15 Ir1B C3 113.5(3) . . ?
C11 Ir1B C3 142.4(6) . . ?
P1 Ir1B C3 105.23(19) . . ?
C2 Ir1B C3 34.37(14) . . ?
C15 Ir1B C1 112.3(3) . . ?
C11 Ir1B C1 93.2(4) . . ?
P1 Ir1B C1 148.1(4) . . ?
C2 Ir1B C1 34.53(17) . . ?
C3 Ir1B C1 56.8(2) . . ?
C15 Ir1B C4 147.5(3) . . ?
C11 Ir1B C4 111.7(5) . . ?
P1 Ir1B C4 94.7(2) . . ?
C2 Ir1B C4 56.1(2) . . ?
C3 Ir1B C4 34.03(16) . . ?
C1 Ir1B C4 55.2(2) . . ?
C15 Ir1B C5 145.6(3) . . ?
C11 Ir1B C5 87.0(4) . . ?
P1 Ir1B C5 115.3(3) . . ?
C2 Ir1B C5 55.8(2) . . ?
C3 Ir1B C5 55.4(2) . . ?
C1 Ir1B C5 33.30(18) . . ?
C4 Ir1B C5 32.04(17) . . ?

_refine_diff_density_max         1.296
_refine_diff_density_min         -1.494
_refine_diff_density_rms         0.097




