# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1980047'
loop_
_audit_author_name
_audit_author_address
'Akiko Inagaki'
;Tokyo Metropolitan University
Japan
;
_audit_update_record             
;
2020-01-27 deposited with the CCDC.	2020-03-18 downloaded from the CCDC.
;


# start Validation Reply Form
_vrf_PLAT971_shelxl              
;
PROBLEM: Check Calcd Resid. Dens.  0.92A   From Ir2            12.39 eA-3
PROBLEM: Check Calcd Resid. Dens.  0.75A   From Ir1             5.62 eA-3 
RESPONSE: The peak is close to Ir and can be ascribed to the summation
 terminated error (typical for heavy atom structures).
;
_vrf_PLAT972_shelxl              
;
PROBLEM: Check Calcd Resid. Dens.  0.60A   From Ir2            -4.54 eA-3
RESPONSE: The peak is close to Ir and can be ascribed to the summation
 terminated error (typical for heavy atom structures).
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C112 H98 B F4 Ir2 O4 P4'
_chemical_formula_weight         2102.99

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   15.3077(3)
_cell_length_b                   17.0493(3)
_cell_length_c                   35.2582(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9201.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    32617
_cell_measurement_theta_min      2.9000
_cell_measurement_theta_max      28.1210

_exptl_crystal_description       Plate
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_F_000             4228
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    3.023
_shelx_estimated_absorpt_T_min   0.385
_shelx_estimated_absorpt_T_max   0.773
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.48043
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            67280
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         2.735
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.926
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             19583
_reflns_number_gt                18438
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.773
_reflns_Friedel_fraction_max     0.883
_reflns_Friedel_fraction_full    0.980

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0815P)²+167.4660P] 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_abs_structure_details 
;
 Flack x determined using 7397 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.007(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         19583
_refine_ls_number_parameters     1154
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0689
_refine_ls_wR_factor_ref         0.1687
_refine_ls_wR_factor_gt          0.1663
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.002
_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
Ir1 Ir 0.30537(3) 0.63500(3) 0.62264(2) 0.01690(12) Uani 1 1 d . . . . .
Ir2 Ir 0.50099(4) 0.59587(3) 0.61724(2) 0.01947(13) Uani 1 1 d . . . . .
P1 P 0.3003(2) 0.72546(18) 0.66896(9) 0.0152(6) Uani 1 1 d . . . . .
P2 P 0.1559(2) 0.6337(2) 0.61652(9) 0.0163(6) Uani 1 1 d . . . . .
P3 P 0.5219(2) 0.5005(2) 0.66144(10) 0.0179(7) Uani 1 1 d . . . . .
P4 P 0.6461(3) 0.5959(2) 0.60089(10) 0.0212(7) Uani 1 1 d . . . . .
O1 O 0.3094(7) 0.5563(6) 0.5767(3) 0.023(2) Uani 1 1 d . . . . .
C1 C 0.3714(8) 0.5195(8) 0.5629(4) 0.016(3) Uani 1 1 d . . . . .
H100 H 0.359449 0.491497 0.540149 0.019 Uiso 1 1 calc R U . . .
O2 O 0.4475(7) 0.5146(6) 0.5751(3) 0.023(2) Uani 1 1 d . . . . .
O3 O 0.3426(7) 0.7166(7) 0.5779(4) 0.029(3) Uani 1 1 d . . . . .
C2 C 0.4176(10) 0.7163(9) 0.5625(4) 0.024(3) Uani 1 1 d . . . . .
H99 H 0.424612 0.749387 0.541022 0.028 Uiso 1 1 calc R U . . .
O4 O 0.4841(6) 0.6773(6) 0.5724(3) 0.020(2) Uani 1 1 d . . . . .
C3 C 0.2107(8) 0.7978(8) 0.6631(4) 0.015(3) Uani 1 1 d . . . . .
C55 C 0.8080(12) 0.2786(9) 0.6049(4) 0.031(3) Uani 1 1 d . . . . .
H57 H 0.791751 0.230892 0.592947 0.037 Uiso 1 1 calc R U . . .
C56 C 0.8924(14) 0.2987(12) 0.6079(5) 0.043(5) Uani 1 1 d . . . . .
H58 H 0.936351 0.265545 0.597669 0.051 Uiso 1 1 calc R U . . .
C57 C 0.9157(8) 0.3686(12) 0.6261(5) 0.034(4) Uani 1 1 d . . . . .
H59 H 0.975651 0.382164 0.628430 0.041 Uiso 1 1 calc R U . . .
C58 C 0.8538(9) 0.4174(11) 0.6404(4) 0.030(4) Uani 1 1 d . . . . .
H60 H 0.872124 0.463914 0.652876 0.036 Uiso 1 1 calc R U . . .
C59 C 0.7648(9) 0.4023(9) 0.6376(4) 0.021(3) Uani 1 1 d . . . . .
C60 C 0.6941(10) 0.4522(7) 0.6512(4) 0.016(2) Uani 1 1 d . . . . .
C61 C 0.7236(9) 0.5314(8) 0.6658(4) 0.018(3) Uani 1 1 d . . . . .
C62 C 0.7648(9) 0.5338(8) 0.7024(4) 0.020(3) Uani 1 1 d . . . . .
C63 C 0.7825(9) 0.4653(8) 0.7247(4) 0.020(3) Uani 1 1 d . . . . .
H61 H 0.770380 0.414877 0.714505 0.024 Uiso 1 1 calc R U . . .
C64 C 0.8166(10) 0.4717(9) 0.7602(4) 0.024(3) Uani 1 1 d . . . . .
H62 H 0.827157 0.425517 0.774557 0.028 Uiso 1 1 calc R U . . .
C65 C 0.8363(11) 0.5450(10) 0.7760(5) 0.033(4) Uani 1 1 d . . . . .
H63 H 0.856750 0.549072 0.801360 0.039 Uiso 1 1 calc R U . . .
C66 C 0.8253(12) 0.6116(9) 0.7539(5) 0.035(4) Uani 1 1 d . . . . .
H64 H 0.841466 0.661320 0.763868 0.042 Uiso 1 1 calc R U . . .
C67 C 0.7906(11) 0.6070(9) 0.7170(4) 0.028(3) Uani 1 1 d . . . . .
C68 C 0.7777(11) 0.6747(9) 0.6946(5) 0.030(3) Uani 1 1 d . . . . .
H65 H 0.794625 0.724270 0.704410 0.036 Uiso 1 1 calc R U . . .
C69 C 0.7422(11) 0.6710(9) 0.6597(5) 0.028(3) Uani 1 1 d . . . . .
H66 H 0.736044 0.716853 0.644612 0.033 Uiso 1 1 calc R U . . .
C70 C 0.7139(9) 0.5961(8) 0.6458(3) 0.017(3) Uani 1 1 d . . . . .
C71 C 0.5518(9) 0.5287(8) 0.7096(4) 0.018(3) Uani 1 1 d . . . . .
C72 C 0.5748(9) 0.4712(8) 0.7363(4) 0.019(3) Uani 1 1 d . . . . .
H25 H 0.576385 0.417589 0.728948 0.023 Uiso 1 1 calc R U . . .
C73 C 0.5945(9) 0.4911(10) 0.7721(5) 0.026(3) Uani 1 1 d . . . . .
H26 H 0.607743 0.450811 0.789799 0.031 Uiso 1 1 calc R U . . .
C74 C 0.5961(11) 0.5704(10) 0.7844(5) 0.032(4) Uani 1 1 d . . . . .
C75 C 0.5728(13) 0.6276(11) 0.7577(5) 0.039(4) Uani 1 1 d . . . . .
H27 H 0.569943 0.680968 0.765375 0.047 Uiso 1 1 calc R U . . .
C76 C 0.5535(10) 0.6083(8) 0.7201(5) 0.026(3) Uani 1 1 d . . . . .
H28 H 0.541852 0.648125 0.701975 0.032 Uiso 1 1 calc R U . . .
C77 C 0.6213(15) 0.5926(13) 0.8238(5) 0.048(5) Uani 1 1 d . . . . .
H1 H 0.679663 0.571998 0.829412 0.072 Uiso 1 1 calc R U . . .
H2 H 0.579056 0.570605 0.841732 0.072 Uiso 1 1 calc R U . . .
H3 H 0.621850 0.649903 0.826092 0.072 Uiso 1 1 calc R U . . .
C78 C 0.4241(9) 0.4386(8) 0.6687(4) 0.018(3) Uani 1 1 d . . . . .
C79 C 0.3827(10) 0.4365(9) 0.7037(4) 0.023(3) Uani 1 1 d . . . . .
H29 H 0.406090 0.466050 0.724160 0.027 Uiso 1 1 calc R U . . .
C80 C 0.3072(11) 0.3918(9) 0.7095(4) 0.029(3) Uani 1 1 d . . . . .
H30 H 0.280324 0.391275 0.733828 0.035 Uiso 1 1 calc R U . . .
C81 C 0.2712(11) 0.3485(9) 0.6803(5) 0.029(3) Uani 1 1 d . . . . .
C82 C 0.3122(10) 0.3515(10) 0.6451(4) 0.030(3) Uani 1 1 d . . . . .
H31 H 0.288749 0.323117 0.624269 0.036 Uiso 1 1 calc R U . . .
C83 C 0.3882(9) 0.3965(9) 0.6405(4) 0.024(3) Uani 1 1 d . . . . .
H32 H 0.415528 0.397195 0.616290 0.029 Uiso 1 1 calc R U . . .
C84 C 0.1876(12) 0.3049(13) 0.6844(5) 0.042(5) Uani 1 1 d . . . . .
H4 H 0.141719 0.331646 0.669939 0.063 Uiso 1 1 calc R U . . .
H5 H 0.171071 0.302985 0.711239 0.063 Uiso 1 1 calc R U . . .
H6 H 0.194820 0.251404 0.674746 0.063 Uiso 1 1 calc R U . . .
C85 C 0.6912(11) 0.5214(8) 0.5710(4) 0.024(3) Uani 1 1 d . . . . .
C86 C 0.7817(11) 0.5090(10) 0.5679(5) 0.033(4) Uani 1 1 d . . . . .
H33 H 0.820493 0.540732 0.582318 0.040 Uiso 1 1 calc R U . . .
C87 C 0.8148(12) 0.4529(11) 0.5450(5) 0.036(4) Uani 1 1 d . . . . .
H34 H 0.876376 0.446101 0.543804 0.043 Uiso 1 1 calc R U . . .
C88 C 0.7620(11) 0.4051(10) 0.5233(5) 0.032(3) Uani 1 1 d . . . . .
C89 C 0.6738(12) 0.4206(10) 0.5244(5) 0.033(4) Uani 1 1 d . . . . .
H35 H 0.636275 0.392146 0.507879 0.040 Uiso 1 1 calc R U . . .
C90 C 0.6374(11) 0.4758(9) 0.5484(5) 0.031(4) Uani 1 1 d . . . . .
H36 H 0.575809 0.482410 0.549357 0.037 Uiso 1 1 calc R U . . .
C91 C 0.7979(14) 0.3420(11) 0.4986(6) 0.046(5) Uani 1 1 d . . . . .
H7 H 0.810112 0.295330 0.513872 0.069 Uiso 1 1 calc R U . . .
H8 H 0.852125 0.360333 0.486680 0.069 Uiso 1 1 calc R U . . .
H9 H 0.755256 0.328985 0.478828 0.069 Uiso 1 1 calc R U . . .
C92 C 0.6766(10) 0.6859(9) 0.5755(4) 0.026(3) Uani 1 1 d . . . . .
C93 C 0.7225(10) 0.6839(8) 0.5414(5) 0.025(3) Uani 1 1 d . . . . .
H37 H 0.742916 0.635085 0.531820 0.030 Uiso 1 1 calc R U . . .
C94 C 0.7390(12) 0.7532(10) 0.5209(5) 0.035(4) Uani 1 1 d . . . . .
H38 H 0.771124 0.751069 0.497882 0.042 Uiso 1 1 calc R U . . .
C95 C 0.7085(12) 0.8244(9) 0.5344(5) 0.033(4) Uani 1 1 d . . . . .
C96 C 0.6645(11) 0.8272(9) 0.5675(5) 0.031(4) Uani 1 1 d . . . . .
H39 H 0.645508 0.876346 0.577132 0.037 Uiso 1 1 calc R U . . .
C97 C 0.6460(10) 0.7578(8) 0.5882(5) 0.027(3) Uani 1 1 d . . . . .
H40 H 0.612544 0.760607 0.610816 0.032 Uiso 1 1 calc R U . . .
C98 C 0.7211(12) 0.8973(11) 0.5105(6) 0.040(4) Uani 1 1 d . . . . .
H10 H 0.665272 0.925113 0.508165 0.060 Uiso 1 1 calc R U . . .
H11 H 0.741867 0.882349 0.485215 0.060 Uiso 1 1 calc R U . . .
H12 H 0.764117 0.931682 0.522602 0.060 Uiso 1 1 calc R U . . .
B1 B 1.1457(14) 0.1570(12) 0.6020(5) 0.033(4) Uani 1 1 d . . . . .
F1 F 1.2114(8) 0.2090(7) 0.5911(4) 0.055(3) Uani 1 1 d . . . . .
F2 F 1.1342(8) 0.1001(8) 0.5751(3) 0.052(3) Uani 1 1 d . . . . .
F3 F 1.0718(7) 0.1999(8) 0.6093(4) 0.056(3) Uani 1 1 d . . . . .
C4 C 0.2300(9) 0.8745(8) 0.6483(4) 0.020(3) Uani 1 1 d . . . . .
H67 H 0.288857 0.889717 0.643993 0.023 Uiso 1 1 calc R U . . .
F4 F 1.1747(9) 0.1213(7) 0.6362(3) 0.063(4) Uani 1 1 d . . . . .
C5 C 0.1635(10) 0.9254(8) 0.6403(4) 0.023(3) Uani 1 1 d . . . . .
H68 H 0.177374 0.975496 0.630150 0.027 Uiso 1 1 calc R U . . .
C6 C 0.0775(9) 0.9067(8) 0.6465(4) 0.019(3) Uani 1 1 d . . . . .
C7 C 0.0049(11) 0.9585(9) 0.6375(4) 0.028(3) Uani 1 1 d . . . . .
H69 H 0.016679 1.007798 0.626065 0.033 Uiso 1 1 calc R U . . .
C8 C -0.0762(12) 0.9395(11) 0.6448(6) 0.043(5) Uani 1 1 d . . . . .
H70 H -0.121208 0.976654 0.640241 0.052 Uiso 1 1 calc R U . . .
C9 C -0.0987(11) 0.8631(12) 0.6596(5) 0.038(4) Uani 1 1 d . . . . .
H71 H -0.158122 0.849034 0.663249 0.045 Uiso 1 1 calc R U . . .
C10 C -0.0329(10) 0.8108(9) 0.6684(4) 0.024(3) Uani 1 1 d . . . . .
H72 H -0.047266 0.760743 0.678520 0.029 Uiso 1 1 calc R U . . .
C11 C 0.0542(9) 0.8307(8) 0.6626(4) 0.019(3) Uani 1 1 d . . . . .
C12 C 0.1253(10) 0.7766(8) 0.6703(4) 0.020(3) Uani 1 1 d . . . . .
C13 C 0.1026(9) 0.6981(8) 0.6856(4) 0.019(3) Uani 1 1 d . . . . .
C14 C 0.0735(9) 0.6932(9) 0.7249(4) 0.021(3) Uani 1 1 d . . . . .
C15 C 0.0642(9) 0.7588(10) 0.7484(4) 0.025(3) Uani 1 1 d . . . . .
H73 H 0.074402 0.809337 0.737908 0.030 Uiso 1 1 calc R U . . .
C16 C 0.0409(10) 0.7536(11) 0.7857(4) 0.030(3) Uani 1 1 d . . . . .
H74 H 0.033437 0.799653 0.800468 0.037 Uiso 1 1 calc R U . . .
C17 C 0.0281(11) 0.6780(11) 0.8022(4) 0.035(4) Uani 1 1 d . . . . .
H75 H 0.014177 0.673258 0.828390 0.042 Uiso 1 1 calc R U . . .
C18 C 0.0360(10) 0.6131(10) 0.7802(5) 0.029(3) Uani 1 1 d . . . . .
H76 H 0.027934 0.562885 0.791394 0.034 Uiso 1 1 calc R U . . .
C19 C 0.0558(9) 0.6182(9) 0.7411(4) 0.024(3) Uani 1 1 d . . . . .
C20 C 0.0616(12) 0.5512(10) 0.7171(5) 0.032(4) Uani 1 1 d . . . . .
H77 H 0.049590 0.501033 0.727579 0.038 Uiso 1 1 calc R U . . .
C21 C 0.0830(10) 0.5560(9) 0.6809(4) 0.024(3) Uani 1 1 d . . . . .
H78 H 0.081927 0.510056 0.665616 0.029 Uiso 1 1 calc R U . . .
C22 C 0.1077(8) 0.6293(8) 0.6642(3) 0.015(2) Uani 1 1 d . . . . .
C23 C 0.2866(8) 0.6929(7) 0.7177(4) 0.016(3) Uani 1 1 d . . . . .
C24 C 0.2878(9) 0.6141(8) 0.7271(4) 0.021(3) Uani 1 1 d . . . . .
H41 H 0.296593 0.575720 0.707966 0.025 Uiso 1 1 calc R U . . .
C25 C 0.2759(11) 0.5907(9) 0.7651(4) 0.028(3) Uani 1 1 d . . . . .
H42 H 0.274786 0.536411 0.771104 0.033 Uiso 1 1 calc R U . . .
C26 C 0.2658(10) 0.6457(8) 0.7938(4) 0.023(3) Uani 1 1 d . . . . .
C27 C 0.2682(10) 0.7254(8) 0.7839(4) 0.025(3) Uani 1 1 d . . . . .
H43 H 0.263192 0.764238 0.803073 0.029 Uiso 1 1 calc R U . . .
C28 C 0.2777(9) 0.7477(8) 0.7466(4) 0.018(3) Uani 1 1 d . . . . .
H44 H 0.278178 0.801999 0.740500 0.022 Uiso 1 1 calc R U . . .
C29 C 0.2530(11) 0.6206(10) 0.8341(4) 0.032(4) Uani 1 1 d . . . . .
H13 H 0.229316 0.567245 0.834645 0.048 Uiso 1 1 calc R U . . .
H14 H 0.212183 0.656474 0.846609 0.048 Uiso 1 1 calc R U . . .
H15 H 0.309277 0.621707 0.847350 0.048 Uiso 1 1 calc R U . . .
C30 C 0.4014(9) 0.7840(8) 0.6712(4) 0.019(3) Uani 1 1 d . . . . .
C31 C 0.4280(11) 0.8260(8) 0.6395(5) 0.028(3) Uani 1 1 d . . . . .
H45 H 0.394566 0.823811 0.616862 0.034 Uiso 1 1 calc R U . . .
C32 C 0.5038(11) 0.8713(8) 0.6409(4) 0.025(3) Uani 1 1 d . . . . .
H46 H 0.519585 0.902831 0.619794 0.030 Uiso 1 1 calc R U . . .
C33 C 0.5571(10) 0.8706(10) 0.6734(4) 0.028(3) Uani 1 1 d . . . . .
C34 C 0.5315(10) 0.8254(9) 0.7042(4) 0.025(3) Uani 1 1 d . . . . .
H47 H 0.567490 0.823035 0.726142 0.030 Uiso 1 1 calc R U . . .
C35 C 0.4542(9) 0.7838(8) 0.7033(4) 0.021(3) Uani 1 1 d . . . . .
H48 H 0.436788 0.754486 0.724928 0.025 Uiso 1 1 calc R U . . .
C36 C 0.6397(12) 0.9199(10) 0.6749(6) 0.039(4) Uani 1 1 d . . . . .
H16 H 0.625252 0.973044 0.683366 0.058 Uiso 1 1 calc R U . . .
H17 H 0.666058 0.922144 0.649595 0.058 Uiso 1 1 calc R U . . .
H18 H 0.681202 0.896142 0.692709 0.058 Uiso 1 1 calc R U . . .
C37 C 0.1218(9) 0.5416(8) 0.5928(4) 0.020(3) Uani 1 1 d . . . . .
C38 C 0.1603(10) 0.4702(8) 0.6039(4) 0.019(3) Uani 1 1 d . . . . .
H49 H 0.201064 0.468502 0.624173 0.023 Uiso 1 1 calc R U . . .
C39 C 0.1367(9) 0.4006(9) 0.5840(4) 0.024(3) Uani 1 1 d . . . . .
H50 H 0.158884 0.351473 0.592244 0.029 Uiso 1 1 calc R U . . .
C40 C 0.0820(10) 0.4034(10) 0.5529(4) 0.028(3) Uani 1 1 d . . . . .
C41 C 0.0495(10) 0.4744(10) 0.5415(4) 0.027(3) Uani 1 1 d . . . . .
H51 H 0.013206 0.476969 0.519672 0.032 Uiso 1 1 calc R U . . .
C42 C 0.0690(11) 0.5436(9) 0.5615(5) 0.026(3) Uani 1 1 d . . . . .
H52 H 0.045230 0.592128 0.553229 0.032 Uiso 1 1 calc R U . . .
C43 C 0.0603(12) 0.3283(10) 0.5317(5) 0.032(4) Uani 1 1 d . . . . .
H19 H -0.001702 0.315915 0.535116 0.048 Uiso 1 1 calc R U . . .
H20 H 0.095954 0.285249 0.541648 0.048 Uiso 1 1 calc R U . . .
H21 H 0.072648 0.335346 0.504621 0.048 Uiso 1 1 calc R U . . .
C44 C 0.0976(10) 0.7105(8) 0.5909(4) 0.018(3) Uani 1 1 d . . . . .
C45 C 0.1439(10) 0.7660(10) 0.5707(4) 0.024(3) Uani 1 1 d . . . . .
H53 H 0.205948 0.764841 0.570340 0.029 Uiso 1 1 calc R U . . .
C46 C 0.0984(12) 0.8238(11) 0.5506(5) 0.034(4) Uani 1 1 d . . . . .
H54 H 0.130193 0.861850 0.536549 0.041 Uiso 1 1 calc R U . . .
C47 C 0.0097(12) 0.8268(10) 0.5509(4) 0.032(4) Uani 1 1 d . . . . .
C48 C -0.0387(10) 0.7706(10) 0.5725(5) 0.031(4) Uani 1 1 d . . . . .
H55 H -0.100702 0.773076 0.573407 0.038 Uiso 1 1 calc R U . . .
C49 C 0.0054(10) 0.7127(9) 0.5922(4) 0.028(3) Uani 1 1 d . . . . .
H56 H -0.025971 0.674690 0.606477 0.034 Uiso 1 1 calc R U . . .
C50 C -0.0370(14) 0.8910(12) 0.5298(6) 0.050(5) Uani 1 1 d . . . . .
H22 H -0.060882 0.928802 0.547998 0.075 Uiso 1 1 calc R U . . .
H23 H -0.084668 0.868395 0.514828 0.075 Uiso 1 1 calc R U . . .
H24 H 0.004185 0.917692 0.512881 0.075 Uiso 1 1 calc R U . . .
C51 C 0.6118(8) 0.4297(7) 0.6487(3) 0.010(2) Uani 1 1 d . . . . .
C52 C 0.5894(9) 0.3557(7) 0.6328(4) 0.018(3) Uani 1 1 d . . . . .
H79 H 0.530142 0.339146 0.632615 0.022 Uiso 1 1 calc R U . . .
C53 C 0.6522(8) 0.3084(6) 0.6178(4) 0.019(3) Uani 1 1 d . . . . .
H80 H 0.636337 0.260723 0.605615 0.022 Uiso 1 1 calc R U . . .
C54 C 0.7419(11) 0.3307(8) 0.6203(4) 0.030(4) Uani 1 1 d . . . . .
C99 C -0.007(2) -0.1242(15) 0.0864(6) 0.070(7) Uani 1 1 d . . . . .
H83 H 0.020894 -0.150128 0.107926 0.104 Uiso 1 1 calc R U . . .
H84 H -0.013404 -0.161534 0.065406 0.104 Uiso 1 1 calc R U . . .
H85 H -0.065429 -0.105649 0.094036 0.104 Uiso 1 1 calc R U . . .
C100 C 0.0473(14) -0.0554(12) 0.0737(6) 0.042(4) Uani 1 1 d . . . . .
C101 C 0.1369(13) -0.0493(12) 0.0767(6) 0.043(4) Uani 1 1 d . . . . .
H86 H 0.168239 -0.090948 0.088366 0.052 Uiso 1 1 calc R U . . .
C102 C 0.1821(13) 0.0134(14) 0.0638(6) 0.052(6) Uani 1 1 d . . . . .
H87 H 0.243787 0.015201 0.066553 0.063 Uiso 1 1 calc R U . . .
C103 C 0.1373(15) 0.0766(12) 0.0459(6) 0.048(5) Uani 1 1 d . . . . .
H88 H 0.167780 0.121423 0.036839 0.058 Uiso 1 1 calc R U . . .
C104 C 0.0449(14) 0.0699(13) 0.0422(6) 0.048(5) Uani 1 1 d . . . . .
H89 H 0.013376 0.110518 0.029887 0.057 Uiso 1 1 calc R U . . .
C105 C 0.0005(16) 0.0062(12) 0.0561(5) 0.047(5) Uani 1 1 d . . . . .
H90 H -0.061331 0.003505 0.053971 0.056 Uiso 1 1 calc R U . . .
C106 C 0.0660(14) 0.6806(12) 0.0328(6) 0.047(5) Uani 1 1 d . . . . .
H91 H 0.023691 0.719957 0.024186 0.071 Uiso 1 1 calc R U . . .
H92 H 0.107855 0.705144 0.050141 0.071 Uiso 1 1 calc R U . . .
H93 H 0.035236 0.638190 0.045905 0.071 Uiso 1 1 calc R U . . .
C107 C 0.1129(14) 0.6485(10) -0.0002(6) 0.045(5) Uani 1 1 d . . . . .
C108 C 0.2028(12) 0.6347(11) 0.0005(5) 0.038(4) Uani 1 1 d . . . . .
H94 H 0.234504 0.648735 0.022684 0.046 Uiso 1 1 calc R U . . .
C109 C 0.2476(14) 0.6018(12) -0.0291(6) 0.048(5) Uani 1 1 d . . . . .
H95 H 0.308599 0.592579 -0.027088 0.058 Uiso 1 1 calc R U . . .
C110 C 0.2044(17) 0.5825(10) -0.0612(6) 0.050(5) Uani 1 1 d . . . . .
H96 H 0.235134 0.559681 -0.081841 0.060 Uiso 1 1 calc R U . . .
C111 C 0.1149(15) 0.5962(11) -0.0640(7) 0.051(5) Uani 1 1 d . . . . .
H97 H 0.084618 0.583684 -0.086749 0.061 Uiso 1 1 calc R U . . .
C112 C 0.0702(13) 0.6282(11) -0.0336(6) 0.045(5) Uani 1 1 d . . . . .
H98 H 0.008983 0.636339 -0.035515 0.054 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 O1 2.105(9) . ?
Ir1 O3 2.180(12) . ?
Ir1 P1 2.248(3) . ?
Ir1 P2 2.298(3) . ?
Ir1 Ir2 3.0738(7) . ?
Ir2 O4 2.121(9) . ?
Ir2 O2 2.190(10) . ?
Ir2 P3 2.275(4) . ?
Ir2 P4 2.294(4) . ?
P1 C23 1.819(14) . ?
P1 C30 1.843(15) . ?
P1 C3 1.856(13) . ?
P2 C44 1.825(13) . ?
P2 C22 1.838(13) . ?
P2 C37 1.854(14) . ?
P3 C71 1.825(14) . ?
P3 C78 1.850(14) . ?
P3 C51 1.884(12) . ?
P4 C85 1.789(16) . ?
P4 C92 1.837(16) . ?
P4 C70 1.893(13) . ?
O1 C1 1.238(16) . ?
C1 O2 1.245(17) . ?
C1 H100 0.9500 . ?
O3 C2 1.270(19) . ?
C2 O4 1.265(18) . ?
C2 H99 0.9500 . ?
C3 C12 1.38(2) . ?
C3 C4 1.439(18) . ?
C55 C56 1.34(3) . ?
C55 C54 1.453(19) . ?
C55 H57 0.9500 . ?
C56 C57 1.40(3) . ?
C56 H58 0.9500 . ?
C57 C58 1.36(2) . ?
C57 H59 0.9500 . ?
C58 C59 1.39(2) . ?
C58 H60 0.9500 . ?
C59 C54 1.41(2) . ?
C59 C60 1.458(19) . ?
C60 C51 1.320(19) . ?
C60 C61 1.513(17) . ?
C61 C70 1.318(18) . ?
C61 C62 1.44(2) . ?
C62 C67 1.41(2) . ?
C62 C63 1.433(19) . ?
C63 C64 1.36(2) . ?
C63 H61 0.9500 . ?
C64 C65 1.40(2) . ?
C64 H62 0.9500 . ?
C65 C66 1.39(2) . ?
C65 H63 0.9500 . ?
C66 C67 1.41(2) . ?
C66 H64 0.9500 . ?
C67 C68 1.41(2) . ?
C68 C69 1.35(2) . ?
C68 H65 0.9500 . ?
C69 C70 1.43(2) . ?
C69 H66 0.9500 . ?
C71 C72 1.403(19) . ?
C71 C76 1.407(19) . ?
C72 C73 1.34(2) . ?
C72 H25 0.9500 . ?
C73 C74 1.42(2) . ?
C73 H26 0.9500 . ?
C74 C75 1.40(3) . ?
C74 C77 1.49(2) . ?
C75 C76 1.40(2) . ?
C75 H27 0.9500 . ?
C76 H28 0.9500 . ?
C77 H1 0.9800 . ?
C77 H2 0.9800 . ?
C77 H3 0.9800 . ?
C78 C83 1.34(2) . ?
C78 C79 1.39(2) . ?
C79 C80 1.40(2) . ?
C79 H29 0.9500 . ?
C80 C81 1.38(2) . ?
C80 H30 0.9500 . ?
C81 C82 1.39(2) . ?
C81 C84 1.49(2) . ?
C82 C83 1.40(2) . ?
C82 H31 0.9500 . ?
C83 H32 0.9500 . ?
C84 H4 0.9800 . ?
C84 H5 0.9800 . ?
C84 H6 0.9800 . ?
C85 C90 1.39(2) . ?
C85 C86 1.41(2) . ?
C86 C87 1.35(3) . ?
C86 H33 0.9500 . ?
C87 C88 1.38(3) . ?
C87 H34 0.9500 . ?
C88 C89 1.38(2) . ?
C88 C91 1.49(2) . ?
C89 C90 1.38(2) . ?
C89 H35 0.9500 . ?
C90 H36 0.9500 . ?
C91 H7 0.9800 . ?
C91 H8 0.9800 . ?
C91 H9 0.9800 . ?
C92 C97 1.39(2) . ?
C92 C93 1.39(2) . ?
C93 C94 1.41(2) . ?
C93 H37 0.9500 . ?
C94 C95 1.39(2) . ?
C94 H38 0.9500 . ?
C95 C96 1.35(3) . ?
C95 C98 1.51(2) . ?
C96 C97 1.42(2) . ?
C96 H39 0.9500 . ?
C97 H40 0.9500 . ?
C98 H10 0.9800 . ?
C98 H11 0.9800 . ?
C98 H12 0.9800 . ?
B1 F3 1.37(2) . ?
B1 F2 1.37(2) . ?
B1 F1 1.40(2) . ?
B1 F4 1.42(2) . ?
C4 C5 1.37(2) . ?
C4 H67 0.9500 . ?
C5 C6 1.37(2) . ?
C5 H68 0.9500 . ?
C6 C7 1.454(18) . ?
C6 C11 1.46(2) . ?
C7 C8 1.31(3) . ?
C7 H69 0.9500 . ?
C8 C9 1.44(3) . ?
C8 H70 0.9500 . ?
C9 C10 1.38(2) . ?
C9 H71 0.9500 . ?
C10 C11 1.39(2) . ?
C10 H72 0.9500 . ?
C11 C12 1.453(19) . ?
C12 C13 1.48(2) . ?
C13 C22 1.398(18) . ?
C13 C14 1.46(2) . ?
C14 C15 1.40(2) . ?
C14 C19 1.43(2) . ?
C15 C16 1.37(2) . ?
C15 H73 0.9500 . ?
C16 C17 1.43(3) . ?
C16 H74 0.9500 . ?
C17 C18 1.36(2) . ?
C17 H75 0.9500 . ?
C18 C19 1.42(2) . ?
C18 H76 0.9500 . ?
C19 C20 1.42(2) . ?
C20 C21 1.32(2) . ?
C20 H77 0.9500 . ?
C21 C22 1.432(19) . ?
C21 H78 0.9500 . ?
C23 C24 1.384(18) . ?
C23 C28 1.390(18) . ?
C24 C25 1.41(2) . ?
C24 H41 0.9500 . ?
C25 C26 1.39(2) . ?
C25 H42 0.9500 . ?
C26 C27 1.40(2) . ?
C26 C29 1.49(2) . ?
C27 C28 1.38(2) . ?
C27 H43 0.9500 . ?
C28 H44 0.9500 . ?
C29 H13 0.9800 . ?
C29 H14 0.9800 . ?
C29 H15 0.9800 . ?
C30 C31 1.39(2) . ?
C30 C35 1.39(2) . ?
C31 C32 1.40(2) . ?
C31 H45 0.9500 . ?
C32 C33 1.41(2) . ?
C32 H46 0.9500 . ?
C33 C34 1.39(2) . ?
C33 C36 1.52(2) . ?
C34 C35 1.38(2) . ?
C34 H47 0.9500 . ?
C35 H48 0.9500 . ?
C36 H16 0.9800 . ?
C36 H17 0.9800 . ?
C36 H18 0.9800 . ?
C37 C42 1.37(2) . ?
C37 C38 1.41(2) . ?
C38 C39 1.43(2) . ?
C38 H49 0.9500 . ?
C39 C40 1.38(2) . ?
C39 H50 0.9500 . ?
C40 C41 1.37(2) . ?
C40 C43 1.52(2) . ?
C41 C42 1.41(2) . ?
C41 H51 0.9500 . ?
C42 H52 0.9500 . ?
C43 H19 0.9800 . ?
C43 H20 0.9800 . ?
C43 H21 0.9800 . ?
C44 C45 1.38(2) . ?
C44 C49 1.41(2) . ?
C45 C46 1.40(2) . ?
C45 H53 0.9500 . ?
C46 C47 1.36(3) . ?
C46 H54 0.9500 . ?
C47 C48 1.43(3) . ?
C47 C50 1.50(2) . ?
C48 C49 1.38(2) . ?
C48 H55 0.9500 . ?
C49 H56 0.9500 . ?
C50 H22 0.9800 . ?
C50 H23 0.9800 . ?
C50 H24 0.9800 . ?
C51 C52 1.423(16) . ?
C52 C53 1.362(18) . ?
C52 H79 0.9500 . ?
C53 C54 1.43(2) . ?
C53 H80 0.9500 . ?
C99 C100 1.51(3) . ?
C99 H83 0.9800 . ?
C99 H84 0.9800 . ?
C99 H85 0.9800 . ?
C100 C101 1.38(3) . ?
C100 C105 1.42(3) . ?
C101 C102 1.35(3) . ?
C101 H86 0.9500 . ?
C102 C103 1.42(3) . ?
C102 H87 0.9500 . ?
C103 C104 1.42(3) . ?
C103 H88 0.9500 . ?
C104 C105 1.37(3) . ?
C104 H89 0.9500 . ?
C105 H90 0.9500 . ?
C106 C107 1.47(3) . ?
C106 H91 0.9800 . ?
C106 H92 0.9800 . ?
C106 H93 0.9800 . ?
C107 C112 1.39(3) . ?
C107 C108 1.40(3) . ?
C108 C109 1.37(3) . ?
C108 H94 0.9500 . ?
C109 C110 1.35(3) . ?
C109 H95 0.9500 . ?
C110 C111 1.39(3) . ?
C110 H96 0.9500 . ?
C111 C112 1.38(3) . ?
C111 H97 0.9500 . ?
C112 H98 0.9500 . ?

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
O1 Ir1 O3 80.9(4) . . ?
O1 Ir1 P1 176.3(3) . . ?
O3 Ir1 P1 95.6(3) . . ?
O1 Ir1 P2 87.2(3) . . ?
O3 Ir1 P2 101.5(3) . . ?
P1 Ir1 P2 92.34(13) . . ?
O1 Ir1 Ir2 77.6(3) . . ?
O3 Ir1 Ir2 80.7(3) . . ?
P1 Ir1 Ir2 103.14(9) . . ?
P2 Ir1 Ir2 164.13(9) . . ?
O4 Ir2 O2 82.1(4) . . ?
O4 Ir2 P3 174.9(3) . . ?
O2 Ir2 P3 93.7(3) . . ?
O4 Ir2 P4 86.0(3) . . ?
O2 Ir2 P4 101.0(3) . . ?
P3 Ir2 P4 92.05(13) . . ?
O4 Ir2 Ir1 77.6(3) . . ?
O2 Ir2 Ir1 79.3(3) . . ?
P3 Ir2 Ir1 104.48(9) . . ?
P4 Ir2 Ir1 163.44(9) . . ?
C23 P1 C30 102.9(6) . . ?
C23 P1 C3 102.8(6) . . ?
C30 P1 C3 105.4(6) . . ?
C23 P1 Ir1 118.8(4) . . ?
C30 P1 Ir1 112.0(5) . . ?
C3 P1 Ir1 113.6(4) . . ?
C44 P2 C22 106.6(6) . . ?
C44 P2 C37 104.3(7) . . ?
C22 P2 C37 105.4(6) . . ?
C44 P2 Ir1 121.8(5) . . ?
C22 P2 Ir1 108.3(4) . . ?
C37 P2 Ir1 109.3(5) . . ?
C71 P3 C78 103.0(7) . . ?
C71 P3 C51 102.0(6) . . ?
C78 P3 C51 105.0(6) . . ?
C71 P3 Ir2 119.0(5) . . ?
C78 P3 Ir2 112.8(5) . . ?
C51 P3 Ir2 113.4(4) . . ?
C85 P4 C92 102.0(7) . . ?
C85 P4 C70 106.4(7) . . ?
C92 P4 C70 105.4(6) . . ?
C85 P4 Ir2 121.4(6) . . ?
C92 P4 Ir2 111.6(5) . . ?
C70 P4 Ir2 108.7(4) . . ?
C1 O1 Ir1 130.4(9) . . ?
O1 C1 O2 128.0(13) . . ?
O1 C1 H100 116.0 . . ?
O2 C1 H100 116.0 . . ?
C1 O2 Ir2 122.9(9) . . ?
C2 O3 Ir1 122.9(10) . . ?
O4 C2 O3 127.8(14) . . ?
O4 C2 H99 116.1 . . ?
O3 C2 H99 116.1 . . ?
C2 O4 Ir2 130.3(9) . . ?
C12 C3 C4 119.9(12) . . ?
C12 C3 P1 120.4(10) . . ?
C4 C3 P1 119.5(9) . . ?
C56 C55 C54 119.1(17) . . ?
C56 C55 H57 120.4 . . ?
C54 C55 H57 120.4 . . ?
C55 C56 C57 119.9(16) . . ?
C55 C56 H58 120.0 . . ?
C57 C56 H58 120.0 . . ?
C58 C57 C56 120.9(15) . . ?
C58 C57 H59 119.5 . . ?
C56 C57 H59 119.5 . . ?
C57 C58 C59 123.0(18) . . ?
C57 C58 H60 118.5 . . ?
C59 C58 H60 118.5 . . ?
C58 C59 C54 115.8(14) . . ?
C58 C59 C60 126.6(15) . . ?
C54 C59 C60 117.5(13) . . ?
C51 C60 C59 121.1(12) . . ?
C51 C60 C61 124.5(12) . . ?
C59 C60 C61 114.3(12) . . ?
C70 C61 C62 120.4(13) . . ?
C70 C61 C60 122.1(12) . . ?
C62 C61 C60 117.5(12) . . ?
C67 C62 C63 118.0(13) . . ?
C67 C62 C61 118.5(13) . . ?
C63 C62 C61 123.5(13) . . ?
C64 C63 C62 120.8(13) . . ?
C64 C63 H61 119.6 . . ?
C62 C63 H61 119.6 . . ?
C63 C64 C65 121.3(13) . . ?
C63 C64 H62 119.4 . . ?
C65 C64 H62 119.4 . . ?
C66 C65 C64 118.7(15) . . ?
C66 C65 H63 120.6 . . ?
C64 C65 H63 120.6 . . ?
C65 C66 C67 121.3(15) . . ?
C65 C66 H64 119.4 . . ?
C67 C66 H64 119.4 . . ?
C62 C67 C66 119.6(14) . . ?
C62 C67 C68 118.8(13) . . ?
C66 C67 C68 121.6(14) . . ?
C69 C68 C67 121.9(14) . . ?
C69 C68 H65 119.0 . . ?
C67 C68 H65 119.0 . . ?
C68 C69 C70 118.4(13) . . ?
C68 C69 H66 120.8 . . ?
C70 C69 H66 120.8 . . ?
C61 C70 C69 121.9(12) . . ?
C61 C70 P4 120.5(11) . . ?
C69 C70 P4 116.9(10) . . ?
C72 C71 C76 119.6(13) . . ?
C72 C71 P3 120.2(10) . . ?
C76 C71 P3 120.2(11) . . ?
C73 C72 C71 120.7(14) . . ?
C73 C72 H25 119.7 . . ?
C71 C72 H25 119.7 . . ?
C72 C73 C74 122.2(15) . . ?
C72 C73 H26 118.9 . . ?
C74 C73 H26 118.9 . . ?
C75 C74 C73 117.0(15) . . ?
C75 C74 C77 120.9(16) . . ?
C73 C74 C77 122.1(17) . . ?
C76 C75 C74 121.7(16) . . ?
C76 C75 H27 119.1 . . ?
C74 C75 H27 119.1 . . ?
C75 C76 C71 118.7(15) . . ?
C75 C76 H28 120.6 . . ?
C71 C76 H28 120.6 . . ?
C74 C77 H1 109.5 . . ?
C74 C77 H2 109.5 . . ?
H1 C77 H2 109.5 . . ?
C74 C77 H3 109.5 . . ?
H1 C77 H3 109.5 . . ?
H2 C77 H3 109.5 . . ?
C83 C78 C79 117.2(13) . . ?
C83 C78 P3 122.2(11) . . ?
C79 C78 P3 120.5(11) . . ?
C78 C79 C80 121.4(14) . . ?
C78 C79 H29 119.3 . . ?
C80 C79 H29 119.3 . . ?
C81 C80 C79 120.7(14) . . ?
C81 C80 H30 119.7 . . ?
C79 C80 H30 119.7 . . ?
C80 C81 C82 117.7(15) . . ?
C80 C81 C84 122.4(16) . . ?
C82 C81 C84 119.6(15) . . ?
C81 C82 C83 119.9(15) . . ?
C81 C82 H31 120.0 . . ?
C83 C82 H31 120.0 . . ?
C78 C83 C82 123.0(14) . . ?
C78 C83 H32 118.5 . . ?
C82 C83 H32 118.5 . . ?
C81 C84 H4 109.5 . . ?
C81 C84 H5 109.5 . . ?
H4 C84 H5 109.5 . . ?
C81 C84 H6 109.5 . . ?
H4 C84 H6 109.5 . . ?
H5 C84 H6 109.5 . . ?
C90 C85 C86 117.2(15) . . ?
C90 C85 P4 120.5(13) . . ?
C86 C85 P4 122.2(12) . . ?
C87 C86 C85 121.5(16) . . ?
C87 C86 H33 119.3 . . ?
C85 C86 H33 119.3 . . ?
C86 C87 C88 122.0(17) . . ?
C86 C87 H34 119.0 . . ?
C88 C87 H34 119.0 . . ?
C89 C88 C87 116.6(16) . . ?
C89 C88 C91 121.1(17) . . ?
C87 C88 C91 122.3(17) . . ?
C88 C89 C90 122.8(17) . . ?
C88 C89 H35 118.6 . . ?
C90 C89 H35 118.6 . . ?
C85 C90 C89 119.7(16) . . ?
C85 C90 H36 120.2 . . ?
C89 C90 H36 120.2 . . ?
C88 C91 H7 109.5 . . ?
C88 C91 H8 109.5 . . ?
H7 C91 H8 109.5 . . ?
C88 C91 H9 109.5 . . ?
H7 C91 H9 109.5 . . ?
H8 C91 H9 109.5 . . ?
C97 C92 C93 118.0(14) . . ?
C97 C92 P4 119.8(12) . . ?
C93 C92 P4 121.9(12) . . ?
C92 C93 C94 120.8(15) . . ?
C92 C93 H37 119.6 . . ?
C94 C93 H37 119.6 . . ?
C95 C94 C93 120.0(15) . . ?
C95 C94 H38 120.0 . . ?
C93 C94 H38 120.0 . . ?
C96 C95 C94 119.7(14) . . ?
C96 C95 C98 121.1(16) . . ?
C94 C95 C98 119.1(16) . . ?
C95 C96 C97 121.0(15) . . ?
C95 C96 H39 119.5 . . ?
C97 C96 H39 119.5 . . ?
C92 C97 C96 120.4(15) . . ?
C92 C97 H40 119.8 . . ?
C96 C97 H40 119.8 . . ?
C95 C98 H10 109.5 . . ?
C95 C98 H11 109.5 . . ?
H10 C98 H11 109.5 . . ?
C95 C98 H12 109.5 . . ?
H10 C98 H12 109.5 . . ?
H11 C98 H12 109.5 . . ?
F3 B1 F2 113.7(16) . . ?
F3 B1 F1 107.9(15) . . ?
F2 B1 F1 110.8(16) . . ?
F3 B1 F4 109.0(15) . . ?
F2 B1 F4 108.9(15) . . ?
F1 B1 F4 106.2(15) . . ?
C5 C4 C3 120.0(12) . . ?
C5 C4 H67 120.0 . . ?
C3 C4 H67 120.0 . . ?
C4 C5 C6 122.3(13) . . ?
C4 C5 H68 118.8 . . ?
C6 C5 H68 118.8 . . ?
C5 C6 C7 124.0(14) . . ?
C5 C6 C11 120.1(12) . . ?
C7 C6 C11 115.9(13) . . ?
C8 C7 C6 122.2(15) . . ?
C8 C7 H69 118.9 . . ?
C6 C7 H69 118.9 . . ?
C7 C8 C9 121.4(15) . . ?
C7 C8 H70 119.3 . . ?
C9 C8 H70 119.3 . . ?
C10 C9 C8 119.4(15) . . ?
C10 C9 H71 120.3 . . ?
C8 C9 H71 120.3 . . ?
C9 C10 C11 120.5(15) . . ?
C9 C10 H72 119.8 . . ?
C11 C10 H72 119.8 . . ?
C10 C11 C12 122.3(14) . . ?
C10 C11 C6 120.6(13) . . ?
C12 C11 C6 117.0(12) . . ?
C3 C12 C11 120.6(13) . . ?
C3 C12 C13 121.7(12) . . ?
C11 C12 C13 117.7(13) . . ?
C22 C13 C14 118.9(13) . . ?
C22 C13 C12 123.2(13) . . ?
C14 C13 C12 118.0(12) . . ?
C15 C14 C19 117.4(14) . . ?
C15 C14 C13 123.2(14) . . ?
C19 C14 C13 119.3(13) . . ?
C16 C15 C14 123.0(16) . . ?
C16 C15 H73 118.5 . . ?
C14 C15 H73 118.5 . . ?
C15 C16 C17 119.3(15) . . ?
C15 C16 H74 120.4 . . ?
C17 C16 H74 120.4 . . ?
C18 C17 C16 119.4(15) . . ?
C18 C17 H75 120.3 . . ?
C16 C17 H75 120.3 . . ?
C17 C18 C19 121.7(15) . . ?
C17 C18 H76 119.1 . . ?
C19 C18 H76 119.1 . . ?
C18 C19 C20 122.9(14) . . ?
C18 C19 C14 119.1(14) . . ?
C20 C19 C14 118.0(14) . . ?
C21 C20 C19 122.7(15) . . ?
C21 C20 H77 118.6 . . ?
C19 C20 H77 118.6 . . ?
C20 C21 C22 121.0(14) . . ?
C20 C21 H78 119.5 . . ?
C22 C21 H78 119.5 . . ?
C13 C22 C21 119.7(12) . . ?
C13 C22 P2 118.9(11) . . ?
C21 C22 P2 121.1(10) . . ?
C24 C23 C28 118.6(13) . . ?
C24 C23 P1 121.4(10) . . ?
C28 C23 P1 119.9(10) . . ?
C23 C24 C25 120.1(13) . . ?
C23 C24 H41 120.0 . . ?
C25 C24 H41 120.0 . . ?
C26 C25 C24 121.2(14) . . ?
C26 C25 H42 119.4 . . ?
C24 C25 H42 119.4 . . ?
C25 C26 C27 117.8(14) . . ?
C25 C26 C29 121.0(13) . . ?
C27 C26 C29 121.2(14) . . ?
C28 C27 C26 120.6(14) . . ?
C28 C27 H43 119.7 . . ?
C26 C27 H43 119.7 . . ?
C27 C28 C23 121.6(13) . . ?
C27 C28 H44 119.2 . . ?
C23 C28 H44 119.2 . . ?
C26 C29 H13 109.5 . . ?
C26 C29 H14 109.5 . . ?
H13 C29 H14 109.5 . . ?
C26 C29 H15 109.5 . . ?
H13 C29 H15 109.5 . . ?
H14 C29 H15 109.5 . . ?
C31 C30 C35 119.1(14) . . ?
C31 C30 P1 119.5(12) . . ?
C35 C30 P1 121.4(11) . . ?
C30 C31 C32 120.1(15) . . ?
C30 C31 H45 119.9 . . ?
C32 C31 H45 119.9 . . ?
C31 C32 C33 120.4(14) . . ?
C31 C32 H46 119.8 . . ?
C33 C32 H46 119.8 . . ?
C34 C33 C32 118.6(14) . . ?
C34 C33 C36 121.0(14) . . ?
C32 C33 C36 120.4(15) . . ?
C35 C34 C33 120.6(14) . . ?
C35 C34 H47 119.7 . . ?
C33 C34 H47 119.7 . . ?
C34 C35 C30 121.1(14) . . ?
C34 C35 H48 119.5 . . ?
C30 C35 H48 119.5 . . ?
C33 C36 H16 109.5 . . ?
C33 C36 H17 109.5 . . ?
H16 C36 H17 109.5 . . ?
C33 C36 H18 109.5 . . ?
H16 C36 H18 109.5 . . ?
H17 C36 H18 109.5 . . ?
C42 C37 C38 119.5(13) . . ?
C42 C37 P2 120.6(11) . . ?
C38 C37 P2 119.3(11) . . ?
C37 C38 C39 118.5(13) . . ?
C37 C38 H49 120.8 . . ?
C39 C38 H49 120.8 . . ?
C40 C39 C38 121.1(14) . . ?
C40 C39 H50 119.5 . . ?
C38 C39 H50 119.5 . . ?
C41 C40 C39 118.9(14) . . ?
C41 C40 C43 121.5(14) . . ?
C39 C40 C43 119.6(16) . . ?
C40 C41 C42 121.2(14) . . ?
C40 C41 H51 119.4 . . ?
C42 C41 H51 119.4 . . ?
C37 C42 C41 120.6(15) . . ?
C37 C42 H52 119.7 . . ?
C41 C42 H52 119.7 . . ?
C40 C43 H19 109.5 . . ?
C40 C43 H20 109.5 . . ?
H19 C43 H20 109.5 . . ?
C40 C43 H21 109.5 . . ?
H19 C43 H21 109.5 . . ?
H20 C43 H21 109.5 . . ?
C45 C44 C49 120.9(13) . . ?
C45 C44 P2 119.8(11) . . ?
C49 C44 P2 119.4(11) . . ?
C44 C45 C46 119.2(15) . . ?
C44 C45 H53 120.4 . . ?
C46 C45 H53 120.4 . . ?
C47 C46 C45 121.3(17) . . ?
C47 C46 H54 119.3 . . ?
C45 C46 H54 119.3 . . ?
C46 C47 C48 119.7(14) . . ?
C46 C47 C50 119.9(18) . . ?
C48 C47 C50 120.3(16) . . ?
C49 C48 C47 119.5(14) . . ?
C49 C48 H55 120.2 . . ?
C47 C48 H55 120.2 . . ?
C48 C49 C44 119.3(15) . . ?
C48 C49 H56 120.3 . . ?
C44 C49 H56 120.3 . . ?
C47 C50 H22 109.5 . . ?
C47 C50 H23 109.5 . . ?
H22 C50 H23 109.5 . . ?
C47 C50 H24 109.5 . . ?
H22 C50 H24 109.5 . . ?
H23 C50 H24 109.5 . . ?
C60 C51 C52 120.9(11) . . ?
C60 C51 P3 119.7(9) . . ?
C52 C51 P3 119.1(9) . . ?
C53 C52 C51 120.6(12) . . ?
C53 C52 H79 119.7 . . ?
C51 C52 H79 119.7 . . ?
C52 C53 C54 119.8(12) . . ?
C52 C53 H80 120.1 . . ?
C54 C53 H80 120.1 . . ?
C59 C54 C53 119.9(12) . . ?
C59 C54 C55 121.1(15) . . ?
C53 C54 C55 119.0(15) . . ?
C100 C99 H83 109.5 . . ?
C100 C99 H84 109.5 . . ?
H83 C99 H84 109.5 . . ?
C100 C99 H85 109.5 . . ?
H83 C99 H85 109.5 . . ?
H84 C99 H85 109.5 . . ?
C101 C100 C105 119(2) . . ?
C101 C100 C99 126(2) . . ?
C105 C100 C99 115(2) . . ?
C102 C101 C100 122.8(19) . . ?
C102 C101 H86 118.6 . . ?
C100 C101 H86 118.6 . . ?
C101 C102 C103 120.1(19) . . ?
C101 C102 H87 119.9 . . ?
C103 C102 H87 119.9 . . ?
C102 C103 C104 117(2) . . ?
C102 C103 H88 121.4 . . ?
C104 C103 H88 121.4 . . ?
C105 C104 C103 122(2) . . ?
C105 C104 H89 119.2 . . ?
C103 C104 H89 119.2 . . ?
C104 C105 C100 119(2) . . ?
C104 C105 H90 120.3 . . ?
C100 C105 H90 120.3 . . ?
C107 C106 H91 109.5 . . ?
C107 C106 H92 109.5 . . ?
H91 C106 H92 109.5 . . ?
C107 C106 H93 109.5 . . ?
H91 C106 H93 109.5 . . ?
H92 C106 H93 109.5 . . ?
C112 C107 C108 116(2) . . ?
C112 C107 C106 122(2) . . ?
C108 C107 C106 121.9(19) . . ?
C109 C108 C107 123.2(18) . . ?
C109 C108 H94 118.4 . . ?
C107 C108 H94 118.4 . . ?
C110 C109 C108 120(2) . . ?
C110 C109 H95 120.2 . . ?
C108 C109 H95 120.2 . . ?
C109 C110 C111 120(2) . . ?
C109 C110 H96 120.0 . . ?
C111 C110 H96 120.0 . . ?
C112 C111 C110 120(2) . . ?
C112 C111 H97 120.1 . . ?
C110 C111 H97 120.1 . . ?
C111 C112 C107 121(2) . . ?
C111 C112 H98 119.3 . . ?
C107 C112 H98 119.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir1 O1 C1 O2 7(2) . . . . ?
O1 C1 O2 Ir2 -17(2) . . . . ?
Ir1 O3 C2 O4 -8(2) . . . . ?
O3 C2 O4 Ir2 1(2) . . . . ?
C23 P1 C3 C12 -55.5(12) . . . . ?
C30 P1 C3 C12 -162.9(11) . . . . ?
Ir1 P1 C3 C12 74.2(12) . . . . ?
C23 P1 C3 C4 129.1(11) . . . . ?
C30 P1 C3 C4 21.7(12) . . . . ?
Ir1 P1 C3 C4 -101.2(10) . . . . ?
C54 C55 C56 C57 1(2) . . . . ?
C55 C56 C57 C58 -1(3) . . . . ?
C56 C57 C58 C59 -1(2) . . . . ?
C57 C58 C59 C54 3(2) . . . . ?
C57 C58 C59 C60 -178.2(14) . . . . ?
C58 C59 C60 C51 -176.4(14) . . . . ?
C54 C59 C60 C51 2.5(19) . . . . ?
C58 C59 C60 C61 7(2) . . . . ?
C54 C59 C60 C61 -174.2(12) . . . . ?
C51 C60 C61 C70 -73.4(19) . . . . ?
C59 C60 C61 C70 103.3(15) . . . . ?
C51 C60 C61 C62 108.0(16) . . . . ?
C59 C60 C61 C62 -75.4(16) . . . . ?
C70 C61 C62 C67 3(2) . . . . ?
C60 C61 C62 C67 -178.3(14) . . . . ?
C70 C61 C62 C63 -175.9(14) . . . . ?
C60 C61 C62 C63 3(2) . . . . ?
C67 C62 C63 C64 5(2) . . . . ?
C61 C62 C63 C64 -175.7(14) . . . . ?
C62 C63 C64 C65 -1(2) . . . . ?
C63 C64 C65 C66 -4(3) . . . . ?
C64 C65 C66 C67 3(3) . . . . ?
C63 C62 C67 C66 -6(2) . . . . ?
C61 C62 C67 C66 175.4(15) . . . . ?
C63 C62 C67 C68 176.8(15) . . . . ?
C61 C62 C67 C68 -2(2) . . . . ?
C65 C66 C67 C62 1(3) . . . . ?
C65 C66 C67 C68 178.8(17) . . . . ?
C62 C67 C68 C69 0(3) . . . . ?
C66 C67 C68 C69 -178.0(17) . . . . ?
C67 C68 C69 C70 2(3) . . . . ?
C62 C61 C70 C69 -1(2) . . . . ?
C60 C61 C70 C69 -179.8(14) . . . . ?
C62 C61 C70 P4 -171.4(11) . . . . ?
C60 C61 C70 P4 10.0(19) . . . . ?
C68 C69 C70 C61 -2(2) . . . . ?
C68 C69 C70 P4 169.0(13) . . . . ?
C85 P4 C70 C61 -55.8(13) . . . . ?
C92 P4 C70 C61 -163.6(12) . . . . ?
Ir2 P4 C70 C61 76.6(12) . . . . ?
C85 P4 C70 C69 133.5(12) . . . . ?
C92 P4 C70 C69 25.7(13) . . . . ?
Ir2 P4 C70 C69 -94.1(11) . . . . ?
C78 P3 C71 C72 61.5(13) . . . . ?
C51 P3 C71 C72 -47.2(13) . . . . ?
Ir2 P3 C71 C72 -172.8(10) . . . . ?
C78 P3 C71 C76 -119.6(13) . . . . ?
C51 P3 C71 C76 131.7(12) . . . . ?
Ir2 P3 C71 C76 6.1(15) . . . . ?
C76 C71 C72 C73 3(2) . . . . ?
P3 C71 C72 C73 -178.1(11) . . . . ?
C71 C72 C73 C74 -2(2) . . . . ?
C72 C73 C74 C75 2(2) . . . . ?
C72 C73 C74 C77 -177.6(16) . . . . ?
C73 C74 C75 C76 -4(3) . . . . ?
C77 C74 C75 C76 176.5(18) . . . . ?
C74 C75 C76 C71 4(3) . . . . ?
C72 C71 C76 C75 -4(2) . . . . ?
P3 C71 C76 C75 177.1(13) . . . . ?
C71 P3 C78 C83 -170.4(12) . . . . ?
C51 P3 C78 C83 -64.0(14) . . . . ?
Ir2 P3 C78 C83 60.0(14) . . . . ?
C71 P3 C78 C79 12.1(13) . . . . ?
C51 P3 C78 C79 118.5(12) . . . . ?
Ir2 P3 C78 C79 -117.5(11) . . . . ?
C83 C78 C79 C80 1(2) . . . . ?
P3 C78 C79 C80 178.2(11) . . . . ?
C78 C79 C80 C81 0(2) . . . . ?
C79 C80 C81 C82 -1(2) . . . . ?
C79 C80 C81 C84 -175.4(16) . . . . ?
C80 C81 C82 C83 1(2) . . . . ?
C84 C81 C82 C83 176.1(16) . . . . ?
C79 C78 C83 C82 0(2) . . . . ?
P3 C78 C83 C82 -177.6(12) . . . . ?
C81 C82 C83 C78 -1(2) . . . . ?
C92 P4 C85 C90 -106.1(14) . . . . ?
C70 P4 C85 C90 143.7(12) . . . . ?
Ir2 P4 C85 C90 18.8(15) . . . . ?
C92 P4 C85 C86 70.7(13) . . . . ?
C70 P4 C85 C86 -39.5(14) . . . . ?
Ir2 P4 C85 C86 -164.4(11) . . . . ?
C90 C85 C86 C87 -3(2) . . . . ?
P4 C85 C86 C87 -179.5(13) . . . . ?
C85 C86 C87 C88 0(3) . . . . ?
C86 C87 C88 C89 4(3) . . . . ?
C86 C87 C88 C91 -178.8(17) . . . . ?
C87 C88 C89 C90 -6(3) . . . . ?
C91 C88 C89 C90 176.6(17) . . . . ?
C86 C85 C90 C89 0(2) . . . . ?
P4 C85 C90 C89 177.5(13) . . . . ?
C88 C89 C90 C85 4(3) . . . . ?
C85 P4 C92 C97 174.1(13) . . . . ?
C70 P4 C92 C97 -75.0(14) . . . . ?
Ir2 P4 C92 C97 42.9(14) . . . . ?
C85 P4 C92 C93 0.9(15) . . . . ?
C70 P4 C92 C93 111.9(13) . . . . ?
Ir2 P4 C92 C93 -130.2(12) . . . . ?
C97 C92 C93 C94 2(2) . . . . ?
P4 C92 C93 C94 174.8(13) . . . . ?
C92 C93 C94 C95 -1(3) . . . . ?
C93 C94 C95 C96 1(3) . . . . ?
C93 C94 C95 C98 -175.4(16) . . . . ?
C94 C95 C96 C97 -2(3) . . . . ?
C98 C95 C96 C97 174.3(16) . . . . ?
C93 C92 C97 C96 -3(2) . . . . ?
P4 C92 C97 C96 -175.9(12) . . . . ?
C95 C96 C97 C92 3(2) . . . . ?
C12 C3 C4 C5 -2(2) . . . . ?
P1 C3 C4 C5 173.5(11) . . . . ?
C3 C4 C5 C6 1(2) . . . . ?
C4 C5 C6 C7 -178.5(14) . . . . ?
C4 C5 C6 C11 1(2) . . . . ?
C5 C6 C7 C8 -178.1(16) . . . . ?
C11 C6 C7 C8 2(2) . . . . ?
C6 C7 C8 C9 -5(3) . . . . ?
C7 C8 C9 C10 4(3) . . . . ?
C8 C9 C10 C11 -1(3) . . . . ?
C9 C10 C11 C12 -178.1(15) . . . . ?
C9 C10 C11 C6 -1(2) . . . . ?
C5 C6 C11 C10 -179.0(14) . . . . ?
C7 C6 C11 C10 0(2) . . . . ?
C5 C6 C11 C12 -2(2) . . . . ?
C7 C6 C11 C12 177.6(13) . . . . ?
C4 C3 C12 C11 1(2) . . . . ?
P1 C3 C12 C11 -174.4(10) . . . . ?
C4 C3 C12 C13 180.0(12) . . . . ?
P1 C3 C12 C13 4.6(19) . . . . ?
C10 C11 C12 C3 178.1(14) . . . . ?
C6 C11 C12 C3 1(2) . . . . ?
C10 C11 C12 C13 -1(2) . . . . ?
C6 C11 C12 C13 -178.2(12) . . . . ?
C3 C12 C13 C22 -72.0(19) . . . . ?
C11 C12 C13 C22 107.1(16) . . . . ?
C3 C12 C13 C14 108.1(16) . . . . ?
C11 C12 C13 C14 -72.8(17) . . . . ?
C22 C13 C14 C15 -178.4(13) . . . . ?
C12 C13 C14 C15 2(2) . . . . ?
C22 C13 C14 C19 4(2) . . . . ?
C12 C13 C14 C19 -176.6(13) . . . . ?
C19 C14 C15 C16 1(2) . . . . ?
C13 C14 C15 C16 -176.7(14) . . . . ?
C14 C15 C16 C17 2(2) . . . . ?
C15 C16 C17 C18 -2(2) . . . . ?
C16 C17 C18 C19 -1(2) . . . . ?
C17 C18 C19 C20 -177.9(16) . . . . ?
C17 C18 C19 C14 4(2) . . . . ?
C15 C14 C19 C18 -4(2) . . . . ?
C13 C14 C19 C18 173.8(13) . . . . ?
C15 C14 C19 C20 177.5(14) . . . . ?
C13 C14 C19 C20 -4(2) . . . . ?
C18 C19 C20 C21 -177.7(16) . . . . ?
C14 C19 C20 C21 0(2) . . . . ?
C19 C20 C21 C22 4(3) . . . . ?
C14 C13 C22 C21 1.1(19) . . . . ?
C12 C13 C22 C21 -178.8(14) . . . . ?
C14 C13 C22 P2 -173.2(10) . . . . ?
C12 C13 C22 P2 6.9(18) . . . . ?
C20 C21 C22 C13 -5(2) . . . . ?
C20 C21 C22 P2 169.0(13) . . . . ?
C44 P2 C22 C13 -53.4(12) . . . . ?
C37 P2 C22 C13 -163.9(10) . . . . ?
Ir1 P2 C22 C13 79.2(10) . . . . ?
C44 P2 C22 C21 132.4(12) . . . . ?
C37 P2 C22 C21 22.0(13) . . . . ?
Ir1 P2 C22 C21 -95.0(11) . . . . ?
C30 P1 C23 C24 -117.9(12) . . . . ?
C3 P1 C23 C24 132.8(11) . . . . ?
Ir1 P1 C23 C24 6.4(13) . . . . ?
C30 P1 C23 C28 59.9(12) . . . . ?
C3 P1 C23 C28 -49.5(12) . . . . ?
Ir1 P1 C23 C28 -175.9(9) . . . . ?
C28 C23 C24 C25 3(2) . . . . ?
P1 C23 C24 C25 -179.2(11) . . . . ?
C23 C24 C25 C26 -2(2) . . . . ?
C24 C25 C26 C27 0(2) . . . . ?
C24 C25 C26 C29 179.9(15) . . . . ?
C25 C26 C27 C28 2(2) . . . . ?
C29 C26 C27 C28 -178.3(14) . . . . ?
C26 C27 C28 C23 -1(2) . . . . ?
C24 C23 C28 C27 -1(2) . . . . ?
P1 C23 C28 C27 -179.2(11) . . . . ?
C23 P1 C30 C31 -173.1(12) . . . . ?
C3 P1 C30 C31 -65.7(13) . . . . ?
Ir1 P1 C30 C31 58.2(12) . . . . ?
C23 P1 C30 C35 10.4(13) . . . . ?
C3 P1 C30 C35 117.8(12) . . . . ?
Ir1 P1 C30 C35 -118.2(11) . . . . ?
C35 C30 C31 C32 -4(2) . . . . ?
P1 C30 C31 C32 179.2(11) . . . . ?
C30 C31 C32 C33 4(2) . . . . ?
C31 C32 C33 C34 -1(2) . . . . ?
C31 C32 C33 C36 179.9(15) . . . . ?
C32 C33 C34 C35 -2(2) . . . . ?
C36 C33 C34 C35 176.9(14) . . . . ?
C33 C34 C35 C30 2(2) . . . . ?
C31 C30 C35 C34 1(2) . . . . ?
P1 C30 C35 C34 177.5(11) . . . . ?
C44 P2 C37 C42 4.1(14) . . . . ?
C22 P2 C37 C42 116.2(12) . . . . ?
Ir1 P2 C37 C42 -127.6(11) . . . . ?
C44 P2 C37 C38 175.2(12) . . . . ?
C22 P2 C37 C38 -72.7(12) . . . . ?
Ir1 P2 C37 C38 43.6(12) . . . . ?
C42 C37 C38 C39 -5(2) . . . . ?
P2 C37 C38 C39 -176.7(11) . . . . ?
C37 C38 C39 C40 4(2) . . . . ?
C38 C39 C40 C41 -1(2) . . . . ?
C38 C39 C40 C43 178.3(14) . . . . ?
C39 C40 C41 C42 -2(2) . . . . ?
C43 C40 C41 C42 179.2(15) . . . . ?
C38 C37 C42 C41 3(2) . . . . ?
P2 C37 C42 C41 174.2(12) . . . . ?
C40 C41 C42 C37 1(2) . . . . ?
C22 P2 C44 C45 132.8(12) . . . . ?
C37 P2 C44 C45 -116.0(12) . . . . ?
Ir1 P2 C44 C45 8.0(14) . . . . ?
C22 P2 C44 C49 -46.9(13) . . . . ?
C37 P2 C44 C49 64.3(12) . . . . ?
Ir1 P2 C44 C49 -171.7(9) . . . . ?
C49 C44 C45 C46 -1(2) . . . . ?
P2 C44 C45 C46 179.0(12) . . . . ?
C44 C45 C46 C47 0(2) . . . . ?
C45 C46 C47 C48 1(2) . . . . ?
C45 C46 C47 C50 178.4(16) . . . . ?
C46 C47 C48 C49 -2(2) . . . . ?
C50 C47 C48 C49 -179.0(16) . . . . ?
C47 C48 C49 C44 1(2) . . . . ?
C45 C44 C49 C48 1(2) . . . . ?
P2 C44 C49 C48 -179.5(12) . . . . ?
C59 C60 C51 C52 0.3(19) . . . . ?
C61 C60 C51 C52 176.7(12) . . . . ?
C59 C60 C51 P3 -173.1(10) . . . . ?
C61 C60 C51 P3 3.3(18) . . . . ?
C71 P3 C51 C60 -55.5(12) . . . . ?
C78 P3 C51 C60 -162.7(11) . . . . ?
Ir2 P3 C51 C60 73.7(11) . . . . ?
C71 P3 C51 C52 131.0(11) . . . . ?
C78 P3 C51 C52 23.8(12) . . . . ?
Ir2 P3 C51 C52 -99.8(10) . . . . ?
C60 C51 C52 C53 -4(2) . . . . ?
P3 C51 C52 C53 169.6(11) . . . . ?
C51 C52 C53 C54 4(2) . . . . ?
C58 C59 C54 C53 177.1(14) . . . . ?
C60 C59 C54 C53 -2(2) . . . . ?
C58 C59 C54 C55 -3(2) . . . . ?
C60 C59 C54 C55 178.1(13) . . . . ?
C52 C53 C54 C59 -1(2) . . . . ?
C52 C53 C54 C55 178.5(13) . . . . ?
C56 C55 C54 C59 1(2) . . . . ?
C56 C55 C54 C53 -178.8(15) . . . . ?
C105 C100 C101 C102 0(3) . . . . ?
C99 C100 C101 C102 178.0(19) . . . . ?
C100 C101 C102 C103 0(3) . . . . ?
C101 C102 C103 C104 -1(3) . . . . ?
C102 C103 C104 C105 2(3) . . . . ?
C103 C104 C105 C100 -2(3) . . . . ?
C101 C100 C105 C104 1(3) . . . . ?
C99 C100 C105 C104 -177.3(17) . . . . ?
C112 C107 C108 C109 -1(3) . . . . ?
C106 C107 C108 C109 177.1(18) . . . . ?
C107 C108 C109 C110 1(3) . . . . ?
C108 C109 C110 C111 0(3) . . . . ?
C109 C110 C111 C112 -1(3) . . . . ?
C110 C111 C112 C107 1(3) . . . . ?
C108 C107 C112 C111 0(3) . . . . ?
C106 C107 C112 C111 -178.4(17) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C83 H32 O2 0.95 2.52 3.19(2) 127.8 . yes
C90 H36 O2 0.95 2.23 3.13(2) 156.5 . yes
C31 H45 O3 0.95 2.42 3.15(2) 133.1 . yes
C45 H53 O3 0.95 2.26 3.166(17) 158.4 . yes

_refine_diff_density_max         13.584
_refine_diff_density_min         -4.386
_refine_diff_density_rms         0.229

