#------------------------------------------------------------------------------
#$Date: 2019-11-24 05:15:20 +0200 (Sun, 24 Nov 2019) $
#$Revision: 236808 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/74/4087461.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4087461
loop_
_publ_author_name
'Berkeley, Emily R.'
'Perez-Gavilan, Ariane'
'Carroll, Patrick J.'
'Sneddon, Larry G.'
_publ_section_title
;
 Syntheses, Structural Characterizations, and Reactivity Studies of
 Half-Sandwich Cobalt, Rhodium, and Iridium Metallatricarbadecaboranyl
 Complexes
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              1396
_journal_paper_doi               10.1021/acs.organomet.5b00141
_journal_volume                  34
_journal_year                    2015
_chemical_formula_sum            'C73 H78 B14 Cl2 Ir2 O2 P4'
_chemical_formula_weight         1717.87
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.746(4)
_cell_angle_beta                 93.362(5)
_cell_angle_gamma                96.229(3)
_cell_formula_units_Z            1
_cell_length_a                   9.7645(7)
_cell_length_b                   9.7920(7)
_cell_length_c                   18.9940(15)
_cell_measurement_temperature    100(1)
_cell_volume                     1761.5(2)
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       'CCD Area Detector'
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_sigmaI/netI    0.0425
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            34960
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    3.988
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5388
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2007)'
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             850
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.04
_refine_diff_density_max         5.069
_refine_diff_density_min         -2.908
_refine_diff_density_rms         0.247
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.201
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         8005
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.201
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0542
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0695P)²+16.4513P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1490
_refine_ls_wR_factor_ref         0.1528
_reflns_number_gt                7385
_reflns_number_total             8005
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5b00141_si_002.cif
_cod_data_source_block           CMPD6(UP3417)
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_atom_site_symetry_multiplicity' was replaced with
'_atom_site_symmetry_multiplicity' as specified in the replacement
file
'/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/lists/replacement-tags.lst'.

Automatic conversion script
Id: cif_correct_tags 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P -1       '
_cod_database_code               4087461
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ir8 Ir 0.39097(2) 0.37863(3) 0.211915(13) 0.01892(10) Uani 1 1 d .
C7 C 0.4322(8) 0.6070(8) 0.2346(4) 0.0228(14) Uani 1 1 d .
C9 C 0.5546(7) 0.4056(7) 0.2998(4) 0.0200(13) Uani 1 1 d .
C10 C 0.5804(7) 0.5579(7) 0.3457(4) 0.0201(13) Uani 1 1 d .
B1 B 0.7099(8) 0.5725(9) 0.2223(5) 0.0241(16) Uani 1 1 d .
B2 B 0.5890(9) 0.6995(9) 0.2362(5) 0.0262(17) Uani 1 1 d .
B3 B 0.5403(8) 0.5338(9) 0.1749(5) 0.0231(15) Uani 1 1 d .
B4 B 0.6221(8) 0.4020(9) 0.2171(4) 0.0230(15) Uani 1 1 d .
B5 B 0.7146(9) 0.4971(9) 0.2994(5) 0.0249(16) Uani 1 1 d .
B6 B 0.6857(9) 0.6750(9) 0.3105(5) 0.0244(16) Uani 1 1 d .
B11 B 0.5018(9) 0.6739(9) 0.3144(5) 0.0250(16) Uani 1 1 d .
C12 C 0.5545(7) 0.2928(7) 0.3411(4) 0.0210(13) Uani 1 1 d .
C13 C 0.4951(8) 0.3079(7) 0.4068(4) 0.0236(14) Uani 1 1 d .
H13 H 0.4579 0.3903 0.4249 0.031 Uiso 1 1 calc R
C14 C 0.4906(9) 0.2025(9) 0.4456(4) 0.0303(16) Uani 1 1 d .
H14 H 0.4502 0.2141 0.4893 0.040 Uiso 1 1 calc R
C15 C 0.5464(10) 0.0794(8) 0.4194(5) 0.0338(18) Uani 1 1 d .
H15 H 0.5427 0.0080 0.4451 0.045 Uiso 1 1 calc R
C16 C 0.6076(9) 0.0635(8) 0.3546(5) 0.0318(17) Uani 1 1 d .
H16 H 0.6462 -0.0182 0.3372 0.042 Uiso 1 1 calc R
C17 C 0.6115(8) 0.1692(8) 0.3155(4) 0.0264(15) Uani 1 1 d .
H17 H 0.6523 0.1576 0.2720 0.035 Uiso 1 1 calc R
O1 O 0.4091(7) 0.0690(6) 0.1575(4) 0.0386(14) Uani 1 1 d .
P1 P 0.19053(18) 0.34739(19) 0.27418(10) 0.0203(3) Uani 1 1 d .
P2 P 0.23235(19) 0.3734(2) 0.11331(10) 0.0219(4) Uani 1 1 d .
C18 C 0.0501(7) 0.3989(8) 0.2209(4) 0.0251(14) Uani 1 1 d .
H18a H -0.0381 0.3652 0.2362 0.033 Uiso 1 1 calc R
H18b H 0.0576 0.5006 0.2291 0.033 Uiso 1 1 calc R
C19 C 0.0565(8) 0.3378(8) 0.1409(4) 0.0271(15) Uani 1 1 d .
H19a H -0.0077 0.3789 0.1128 0.036 Uiso 1 1 calc R
H19b H 0.0290 0.2371 0.1311 0.036 Uiso 1 1 calc R
C20 C 0.1322(7) 0.1653(8) 0.2782(4) 0.0229(14) Uani 1 1 d .
C21 C 0.2273(8) 0.0782(8) 0.2944(4) 0.0279(15) Uani 1 1 d .
H21 H 0.3205 0.1135 0.3031 0.037 Uiso 1 1 calc R
C22 C 0.1864(9) -0.0596(9) 0.2978(5) 0.0332(17) Uani 1 1 d .
H22 H 0.2519 -0.1165 0.3082 0.044 Uiso 1 1 calc R
C23 C 0.0478(10) -0.1133(10) 0.2859(5) 0.038(2) Uani 1 1 d .
H23 H 0.0199 -0.2055 0.2893 0.050 Uiso 1 1 calc R
C24 C -0.0488(9) -0.0294(10) 0.2690(5) 0.040(2) Uani 1 1 d .
H24 H -0.1415 -0.0661 0.2595 0.054 Uiso 1 1 calc R
C25 C -0.0079(8) 0.1093(9) 0.2661(5) 0.0341(18) Uani 1 1 d .
H25 H -0.0740 0.1659 0.2561 0.045 Uiso 1 1 calc R
C26 C 0.1816(7) 0.4479(8) 0.3651(4) 0.0252(15) Uani 1 1 d .
C27 C 0.2010(8) 0.5935(9) 0.3766(5) 0.0311(16) Uani 1 1 d .
H27 H 0.2140 0.6369 0.3379 0.041 Uiso 1 1 calc R
C28 C 0.2010(10) 0.6749(10) 0.4458(5) 0.042(2) Uani 1 1 d .
H28 H 0.2129 0.7724 0.4533 0.055 Uiso 1 1 calc R
C29 C 0.1832(9) 0.6102(11) 0.5035(5) 0.042(2) Uani 1 1 d .
H29 H 0.1842 0.6644 0.5499 0.056 Uiso 1 1 calc R
C30 C 0.1641(9) 0.4654(11) 0.4926(4) 0.038(2) Uani 1 1 d .
H30 H 0.1518 0.4223 0.5315 0.050 Uiso 1 1 calc R
C31 C 0.1631(8) 0.3843(9) 0.4236(4) 0.0298(16) Uani 1 1 d .
H31 H 0.1499 0.2868 0.4164 0.040 Uiso 1 1 calc R
C32 C 0.2271(8) 0.5334(9) 0.0782(4) 0.0266(15) Uani 1 1 d .
C33 C 0.2717(8) 0.5409(10) 0.0104(5) 0.0332(17) Uani 1 1 d .
H33 H 0.3021 0.4631 -0.0183 0.044 Uiso 1 1 calc R
C34 C 0.2705(9) 0.6654(11) -0.0138(5) 0.039(2) Uani 1 1 d .
H34 H 0.2977 0.6692 -0.0595 0.052 Uiso 1 1 calc R
C35 C 0.2299(9) 0.7832(10) 0.0285(5) 0.038(2) Uani 1 1 d .
H35 H 0.2338 0.8671 0.0125 0.051 Uiso 1 1 calc R
C36 C 0.1832(9) 0.7752(10) 0.0953(5) 0.0363(18) Uani 1 1 d .
H36 H 0.1545 0.8539 0.1240 0.048 Uiso 1 1 calc R
C37 C 0.1790(8) 0.6513(9) 0.1191(4) 0.0299(16) Uani 1 1 d .
H37 H 0.1438 0.6460 0.1630 0.040 Uiso 1 1 calc R
C38 C 0.2456(8) 0.2389(8) 0.0335(4) 0.0254(15) Uani 1 1 d .
C39 C 0.3749(9) 0.2113(10) 0.0129(5) 0.038(2) Uani 1 1 d .
H39 H 0.4532 0.2566 0.0422 0.051 Uiso 1 1 calc R
C40 C 0.3898(9) 0.1175(11) -0.0505(5) 0.041(2) Uani 1 1 d .
H40 H 0.4777 0.1005 -0.0636 0.054 Uiso 1 1 calc R
C41 C 0.2744(10) 0.0487(10) -0.0945(5) 0.0371(19) Uani 1 1 d .
H41 H 0.2844 -0.0137 -0.1373 0.049 Uiso 1 1 calc R
C42 C 0.1447(10) 0.0734(10) -0.0743(5) 0.039(2) Uani 1 1 d .
H42 H 0.0667 0.0261 -0.1031 0.052 Uiso 1 1 calc R
C43 C 0.1302(8) 0.1702(9) -0.0103(4) 0.0317(17) Uani 1 1 d .
H43 H 0.0425 0.1882 0.0026 0.042 Uiso 1 1 calc R
C44 C 0.3989(8) 0.1842(7) 0.1791(4) 0.0236(14) Uani 1 1 d .
C45 C 0.016(2) 0.007(3) 0.5465(13) 0.098(13) Uani 0.50 1 d PD
H45a H 0.0004 0.0853 0.5843 0.131 Uiso 0.50 1 calc PR
H45b H 0.0498 -0.0634 0.5700 0.131 Uiso 0.50 1 calc PR
Cl1 Cl 0.1440(6) 0.0649(4) 0.4989(3) 0.1112(19) Uani 1 1 d D
H1 H 0.796(9) 0.591(8) 0.195(4) 0.018(19) Uiso 1 1 d .
H2 H 0.590(12) 0.791(11) 0.217(6) 0.05(3) Uiso 1 1 d .
H3 H 0.540(8) 0.527(8) 0.113(4) 0.013(18) Uiso 1 1 d .
H4 H 0.665(9) 0.307(9) 0.190(4) 0.02(2) Uiso 1 1 d .
H5 H 0.800(9) 0.463(8) 0.325(4) 0.016(19) Uiso 1 1 d .
H6 H 0.753(8) 0.770(8) 0.352(4) 0.015(18) Uiso 1 1 d .
H7 H 0.351(12) 0.645(11) 0.219(6) 0.04(3) Uiso 1 1 d .
H10 H 0.594(8) 0.576(8) 0.398(4) 0.012(18) Uiso 1 1 d .
H11 H 0.466(9) 0.776(9) 0.350(4) 0.02(2) Uiso 1 1 d .
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'
B B 0.0013 0.0007 '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'
Cl Cl 0.1484 0.1585 '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'
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
C44 Ir8 C7 164.5(3) . .
C44 Ir8 C9 95.0(3) . .
C7 Ir8 C9 81.7(3) . .
C44 Ir8 B3 119.4(3) . .
C7 Ir8 B3 45.2(3) . .
C9 Ir8 B3 81.8(3) . .
C44 Ir8 B4 86.1(3) . .
C7 Ir8 B4 80.8(3) . .
C9 Ir8 B4 46.0(3) . .
B3 Ir8 B4 49.6(3) . .
C44 Ir8 P2 89.4(2) . .
C7 Ir8 P2 92.5(2) . .
C9 Ir8 P2 172.72(19) . .
B3 Ir8 P2 90.9(2) . .
B4 Ir8 P2 128.8(2) . .
C44 Ir8 P1 94.7(2) . .
C7 Ir8 P1 100.8(2) . .
C9 Ir8 P1 101.14(18) . .
B3 Ir8 P1 145.6(2) . .
B4 Ir8 P1 146.9(2) . .
P2 Ir8 P1 84.25(6) . .
B11 C7 B2 66.4(5) . .
B11 C7 B3 115.5(6) . .
B2 C7 B3 63.9(5) . .
B11 C7 Ir8 113.6(5) . .
B2 C7 Ir8 125.1(5) . .
B3 C7 Ir8 69.2(4) . .
B11 C7 H7 117(6) . .
B2 C7 H7 119(7) . .
B3 C7 H7 121(6) . .
Ir8 C7 H7 109(6) . .
C12 C9 C10 115.4(6) . .
C12 C9 B5 113.8(6) . .
C10 C9 B5 63.0(5) . .
C12 C9 B4 125.6(6) . .
C10 C9 B4 109.3(6) . .
B5 C9 B4 62.3(5) . .
C12 C9 Ir8 116.8(5) . .
C10 C9 Ir8 112.9(5) . .
B5 C9 Ir8 123.2(5) . .
B4 C9 Ir8 68.3(4) . .
C9 C10 B11 115.9(6) . .
C9 C10 B5 63.1(5) . .
B11 C10 B5 116.3(6) . .
C9 C10 B6 115.3(6) . .
B11 C10 B6 65.1(5) . .
B5 C10 B6 62.0(5) . .
C9 C10 H10 121(4) . .
B11 C10 H10 115(4) . .
B5 C10 H10 116(5) . .
B6 C10 H10 112(5) . .
B5 B1 B4 60.5(5) . .
B5 B1 B2 106.7(6) . .
B4 B1 B2 109.6(6) . .
B5 B1 B3 110.6(6) . .
B4 B1 B3 63.3(5) . .
B2 B1 B3 59.8(5) . .
B5 B1 B6 59.1(5) . .
B4 B1 B6 106.5(6) . .
B2 B1 B6 57.0(5) . .
B3 B1 B6 105.3(6) . .
B5 B1 H1 123(5) . .
B4 B1 H1 123(4) . .
B2 B1 H1 120(5) . .
B3 B1 H1 120(5) . .
B6 B1 H1 123(5) . .
C7 B2 B6 106.6(6) . .
C7 B2 B3 58.3(4) . .
B6 B2 B3 109.6(6) . .
C7 B2 B1 106.1(6) . .
B6 B2 B1 61.9(5) . .
B3 B2 B1 60.2(5) . .
C7 B2 B11 54.6(4) . .
B6 B2 B11 61.4(5) . .
B3 B2 B11 101.9(6) . .
B1 B2 B11 106.6(6) . .
C7 B2 H2 116(6) . .
B6 B2 H2 127(6) . .
B3 B2 H2 119(6) . .
B1 B2 H2 128(6) . .
B11 B2 H2 122(6) . .
C7 B3 B2 57.7(5) . .
C7 B3 B1 105.4(6) . .
B2 B3 B1 60.0(5) . .
C7 B3 B4 106.2(6) . .
B2 B3 B4 105.3(6) . .
B1 B3 B4 57.6(4) . .
C7 B3 Ir8 65.5(4) . .
B2 B3 Ir8 116.6(5) . .
B1 B3 Ir8 116.4(5) . .
B4 B3 Ir8 65.3(3) . .
C7 B3 H3 130(4) . .
B2 B3 H3 120(4) . .
B1 B3 H3 114(4) . .
B4 B3 H3 120(4) . .
Ir8 B3 H3 117(4) . .
C9 B4 B1 106.0(6) . .
C9 B4 B5 58.3(4) . .
B1 B4 B5 59.7(5) . .
C9 B4 B3 107.1(5) . .
B1 B4 B3 59.1(5) . .
B5 B4 B3 106.7(6) . .
C9 B4 Ir8 65.7(3) . .
B1 B4 Ir8 117.6(5) . .
B5 B4 Ir8 117.6(5) . .
B3 B4 Ir8 65.2(3) . .
C9 B4 H4 119(4) . .
B1 B4 H4 122(5) . .
B5 B4 H4 116(4) . .
B3 B4 H4 129(4) . .
Ir8 B4 H4 114(5) . .
C10 B5 C9 53.9(4) . .
C10 B5 B6 59.2(5) . .
C9 B5 B6 105.2(6) . .
C10 B5 B1 104.2(6) . .
C9 B5 B1 106.9(6) . .
B6 B5 B1 61.6(5) . .
C10 B5 B4 100.1(6) . .
C9 B5 B4 59.3(4) . .
B6 B5 B4 108.0(6) . .
B1 B5 B4 59.8(5) . .
C10 B5 H5 122(4) . .
C9 B5 H5 118(4) . .
B6 B5 H5 124(4) . .
B1 B5 H5 129(4) . .
B4 B5 H5 124(4) . .
C10 B6 B2 104.7(6) . .
C10 B6 B5 58.9(4) . .
B2 B6 B5 110.2(6) . .
C10 B6 B11 55.0(4) . .
B2 B6 B11 61.5(5) . .
B5 B6 B11 105.3(6) . .
C10 B6 B1 102.3(5) . .
B2 B6 B1 61.1(5) . .
B5 B6 B1 59.3(5) . .
B11 B6 B1 106.0(6) . .
C10 B6 H6 118(4) . .
B2 B6 H6 122(4) . .
B5 B6 H6 124(4) . .
B11 B6 H6 114(4) . .
B1 B6 H6 134(4) . .
C7 B11 C10 109.9(6) . .
C7 B11 B6 106.8(6) . .
C10 B11 B6 60.0(5) . .
C7 B11 B2 59.1(5) . .
C10 B11 B2 105.2(6) . .
B6 B11 B2 57.2(5) . .
C7 B11 H11 122(4) . .
C10 B11 H11 125(4) . .
B6 B11 H11 116(4) . .
B2 B11 H11 116(4) . .
C13 C12 C17 118.6(7) . .
C13 C12 C9 120.0(6) . .
C17 C12 C9 121.4(6) . .
C14 C13 C12 121.1(7) . .
C14 C13 H13 119.5 . .
C12 C13 H13 119.5 . .
C13 C14 C15 120.0(7) . .
C13 C14 H14 120.0 . .
C15 C14 H14 120.0 . .
C16 C15 C14 119.6(7) . .
C16 C15 H15 120.2 . .
C14 C15 H15 120.2 . .
C15 C16 C17 120.3(7) . .
C15 C16 H16 119.8 . .
C17 C16 H16 119.8 . .
C16 C17 C12 120.4(7) . .
C16 C17 H17 119.8 . .
C12 C17 H17 119.8 . .
C26 P1 C20 105.0(3) . .
C26 P1 C18 104.3(4) . .
C20 P1 C18 104.4(3) . .
C26 P1 Ir8 120.6(2) . .
C20 P1 Ir8 115.0(2) . .
C18 P1 Ir8 105.9(2) . .
C38 P2 C32 103.6(4) . .
C38 P2 C19 106.0(4) . .
C32 P2 C19 103.7(4) . .
C38 P2 Ir8 115.6(3) . .
C32 P2 Ir8 118.3(2) . .
C19 P2 Ir8 108.3(3) . .
C19 C18 P1 110.4(5) . .
C19 C18 H18A 109.6 . .
P1 C18 H18A 109.6 . .
C19 C18 H18B 109.6 . .
P1 C18 H18B 109.6 . .
H18A C18 H18B 108.1 . .
C18 C19 P2 110.9(5) . .
C18 C19 H19A 109.4 . .
P2 C19 H19A 109.4 . .
C18 C19 H19B 109.4 . .
P2 C19 H19B 109.4 . .
H19A C19 H19B 108.0 . .
C21 C20 C25 117.9(7) . .
C21 C20 P1 120.0(5) . .
C25 C20 P1 122.1(6) . .
C22 C21 C20 121.3(7) . .
C22 C21 H21 119.3 . .
C20 C21 H21 119.3 . .
C21 C22 C23 120.1(8) . .
C21 C22 H22 119.9 . .
C23 C22 H22 119.9 . .
C24 C23 C22 119.7(8) . .
C24 C23 H23 120.1 . .
C22 C23 H23 120.1 . .
C23 C24 C25 120.2(8) . .
C23 C24 H24 119.9 . .
C25 C24 H24 119.9 . .
C24 C25 C20 120.7(8) . .
C24 C25 H25 119.6 . .
C20 C25 H25 119.6 . .
C27 C26 C31 119.2(7) . .
C27 C26 P1 118.2(6) . .
C31 C26 P1 122.4(6) . .
C26 C27 C28 120.3(8) . .
C26 C27 H27 119.8 . .
C28 C27 H27 119.8 . .
C29 C28 C27 119.8(9) . .
C29 C28 H28 120.1 . .
C27 C28 H28 120.1 . .
C30 C29 C28 120.3(8) . .
C30 C29 H29 119.9 . .
C28 C29 H29 119.9 . .
C29 C30 C31 120.0(9) . .
C29 C30 H30 120.0 . .
C31 C30 H30 120.0 . .
C30 C31 C26 120.4(8) . .
C30 C31 H31 119.8 . .
C26 C31 H31 119.8 . .
C33 C32 C37 118.7(7) . .
C33 C32 P2 120.9(7) . .
C37 C32 P2 120.4(6) . .
C34 C33 C32 119.5(8) . .
C34 C33 H33 120.2 . .
C32 C33 H33 120.2 . .
C35 C34 C33 121.4(8) . .
C35 C34 H34 119.3 . .
C33 C34 H34 119.3 . .
C34 C35 C36 119.2(8) . .
C34 C35 H35 120.4 . .
C36 C35 H35 120.4 . .
C37 C36 C35 120.3(9) . .
C37 C36 H36 119.8 . .
C35 C36 H36 119.8 . .
C36 C37 C32 120.8(8) . .
C36 C37 H37 119.6 . .
C32 C37 H37 119.6 . .
C39 C38 C43 118.7(7) . .
C39 C38 P2 119.2(6) . .
C43 C38 P2 121.9(6) . .
C38 C39 C40 121.1(8) . .
C38 C39 H39 119.5 . .
C40 C39 H39 119.5 . .
C39 C40 C41 120.2(8) . .
C39 C40 H40 119.9 . .
C41 C40 H40 119.9 . .
C42 C41 C40 119.5(8) . .
C42 C41 H41 120.3 . .
C40 C41 H41 120.3 . .
C41 C42 C43 120.0(8) . .
C41 C42 H42 120.0 . .
C43 C42 H42 120.0 . .
C38 C43 C42 120.4(8) . .
C38 C43 H43 119.8 . .
C42 C43 H43 119.8 . .
O1 C44 Ir8 176.6(7) . .
Cl1 C45 Cl1 118.9(14) . 2_556
Cl1 C45 H45A 107.6 . .
Cl1 C45 H45A 107.6 2_556 .
Cl1 C45 H45B 107.6 . .
Cl1 C45 H45B 107.6 2_556 .
H45A C45 H45B 107.0 . .
C45 Cl1 C45 61.1(14) . 2_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir8 C44 1.891(7) .
Ir8 C7 2.177(7) .
Ir8 C9 2.196(7) .
Ir8 B3 2.237(8) .
Ir8 B4 2.238(8) .
Ir8 P2 2.3479(18) .
Ir8 P1 2.3689(18) .
C7 B11 1.603(11) .
C7 B2 1.688(11) .
C7 B3 1.699(11) .
C7 H7 0.97(11) .
C9 C12 1.480(10) .
C9 C10 1.553(9) .
C9 B5 1.715(11) .
C9 B4 1.733(10) .
C10 B11 1.626(11) .
C10 B5 1.714(11) .
C10 B6 1.719(11) .
C10 H10 0.97(8) .
B1 B5 1.771(12) .
B1 B4 1.773(12) .
B1 B2 1.797(13) .
B1 B3 1.802(12) .
B1 B6 1.812(12) .
B1 H1 1.03(9) .
B2 B6 1.723(12) .
B2 B3 1.793(12) .
B2 B11 1.802(12) .
B2 H2 1.04(11) .
B3 B4 1.876(12) .
B3 H3 1.17(7) .
B4 B5 1.784(12) .
B4 H4 1.10(8) .
B5 B6 1.767(12) .
B5 H5 1.06(8) .
B6 B11 1.801(12) .
B6 H6 1.19(8) .
B11 H11 1.19(8) .
C12 C13 1.394(10) .
C12 C17 1.396(10) .
C13 C14 1.384(10) .
C13 H13 0.9300 .
C14 C15 1.388(12) .
C14 H14 0.9300 .
C15 C16 1.388(12) .
C15 H15 0.9300 .
C16 C17 1.390(11) .
C16 H16 0.9300 .
C17 H17 0.9300 .
O1 C44 1.136(9) .
P1 C26 1.818(8) .
P1 C20 1.830(7) .
P1 C18 1.831(8) .
P2 C38 1.815(8) .
P2 C32 1.829(8) .
P2 C19 1.842(8) .
C18 C19 1.524(11) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 C21 1.389(11) .
C20 C25 1.405(10) .
C21 C22 1.381(11) .
C21 H21 0.9300 .
C22 C23 1.385(12) .
C22 H22 0.9300 .
C23 C24 1.381(14) .
C23 H23 0.9300 .
C24 C25 1.386(12) .
C24 H24 0.9300 .
C25 H25 0.9300 .
C26 C27 1.388(11) .
C26 C31 1.392(11) .
C27 C28 1.392(12) .
C27 H27 0.9300 .
C28 C29 1.383(15) .
C28 H28 0.9300 .
C29 C30 1.380(14) .
C29 H29 0.9300 .
C30 C31 1.386(12) .
C30 H30 0.9300 .
C31 H31 0.9300 .
C32 C33 1.396(11) .
C32 C37 1.397(12) .
C33 C34 1.388(13) .
C33 H33 0.9300 .
C34 C35 1.375(14) .
C34 H34 0.9300 .
C35 C36 1.386(13) .
C35 H35 0.9300 .
C36 C37 1.376(12) .
C36 H36 0.9300 .
C37 H37 0.9300 .
C38 C39 1.381(11) .
C38 C43 1.384(11) .
C39 C40 1.385(12) .
C39 H39 0.9300 .
C40 C41 1.385(13) .
C40 H40 0.9300 .
C41 C42 1.376(13) .
C41 H41 0.9300 .
C42 C43 1.406(12) .
C42 H42 0.9300 .
C43 H43 0.9300 .
C45 Cl1 1.701(10) .
C45 Cl1 1.74(3) 2_556
C45 H45A 0.9700 .
C45 H45B 0.9700 .
Cl1 C45 1.74(3) 2_556
