#------------------------------------------------------------------------------
#$Date: 2025-08-05 23:51:29 +0300 (Tue, 05 Aug 2025) $
#$Revision: 301497 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/47/7134740.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_7134740
loop_
_publ_author_name
'Mandal, Dipendu'
'Esposito, Madison R.'
'Griffin, Samuel E.'
'Domecus, Grant P.'
'Cohen, Seth M.'
_publ_section_title
;
 Selective hydrosilylation of olefins by a two-dimensional Rh(I)
 low-valent metal-organic framework.
;
_journal_issue                   57
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              10526
_journal_page_last               10529
_journal_paper_doi               10.1039/d5cc02201k
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C300 H224 Cl8 Ir8 O8 P16'
_chemical_formula_sum            'C300 H224 Cl8 Ir8 O8 P16'
_chemical_formula_weight         6273.50
_space_group_crystal_system      orthorhombic
_space_group_IT_number           70
_space_group_name_Hall           '-F 2uv 2vw'
_space_group_name_H-M_alt        'F d d d :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-06-11
_audit_creation_method
;
Olex2 1.5
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7224)
;
_audit_update_record
;
2025-06-12 deposited with the CCDC.	2025-06-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.573(2)
_cell_length_b                   22.229(4)
_cell_length_c                   46.579(10)
_cell_measurement_reflns_used    4612
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      21.628
_cell_measurement_theta_min      2.378
_cell_volume                     11983(4)
_computing_cell_refinement       'SAINT v8.40B (Bruker, 2019)'
_computing_data_collection       'APEX5 v2023.9-2 (Bruker, 2023)'
_computing_data_reduction        'SAINT v8.40B (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.00
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II Ultra'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.0728
_diffrn_reflns_av_unetI/netI     0.0479
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            22455
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.793
_diffrn_reflns_theta_max         24.793
_diffrn_reflns_theta_min         2.030
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_diffrn_source_type              'Bruker TXS'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.684
_exptl_absorpt_correction_T_max  0.7450
_exptl_absorpt_correction_T_min  0.6445
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0868 before and 0.0562 after correction.
The Ratio of minimum to maximum transmission is 0.8651.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear n/a yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   n/a
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_description       irregular
_exptl_crystal_F_000             6160
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.379
_refine_diff_density_min         -1.117
_refine_diff_density_rms         0.216
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         2588
_refine_ls_number_restraints     356
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0947
_refine_ls_R_factor_gt           0.0645
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0927P)²+333.0524P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1589
_refine_ls_wR_factor_ref         0.1761
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1880
_reflns_number_total             2588
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc02201k2.cif
_cod_data_source_block           c1-ir
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7134739--7134740.cif.
;
_cod_original_sg_symbol_H-M      Fddd
_cod_database_code               7134740
_shelx_shelxl_version_number     2019/1
_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.
;
_shelx_estimated_absorpt_t_max   0.872
_shelx_estimated_absorpt_t_min   0.706
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 Ir1-P1A \\sim Ir1-P1
 with sigma of 0.02
 P1A-C3 \\sim P1-C3A \\sim P1A-C15 \\sim P1-C15A \\sim P1A-C9 \\sim P1-C9A
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C16A) \\sim Ueq, Uanis(C17A) \\sim Ueq, Uanis(C18A) \\sim Ueq: with sigma
of 0.02 and sigma for terminal atoms of 0.04
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: Cl1(0.5) P1(0.5) C3(0.5) C8(0.5) H8(0.5) C7(0.5) H7(0.5) C6(0.5)
 C5(0.5) H5(0.5) C4(0.5) H4(0.5) C9(0.5) C10(0.5) H10(0.5) C11(0.5) H11(0.5)
 C12(0.5) H12(0.5) C13(0.5) H13(0.5) C14(0.5) H14(0.5) C15(0.5) C16(0.5)
 H16(0.5) C17(0.5) H17(0.5) C18(0.5) H18(0.5) C19(0.5) H19(0.5) C20(0.5)
 H20(0.5) P1A(0.5) C3A(0.5) C4A(0.5) H4A(0.5) C5A(0.5) H5A(0.5) C6A(0.5)
 C7A(0.5) H7A(0.5) C8A(0.5) H8A(0.5) C9A(0.5) C10A(0.5) H10A(0.5) C11A(0.5)
 H11A(0.5) C12A(0.5) H12A(0.5) C13A(0.5) H13A(0.5) C14A(0.5) H14A(0.5)
 C15A(0.5) C20A(0.5) H20A(0.5) C19A(0.5) H19A(0.5) C18A(0.5) H18A(0.5)
 C17A(0.5) H17A(0.5) C16A(0.5) H16A(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C7(H7), C5(H5), C4(H4), C10(H10), C11(H11), C12(H12), C13(H13),
 C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C4A(H4A), C5A(H5A),
  C7A(H7A), C8A(H8A), C10A(H10A), C11A(H11A), C12A(H12A), C13A(H13A),
 C14A(H14A), C20A(H20A), C19A(H19A), C18A(H18A), C17A(H17A), C16A(H16A)
6.b Fitted hexagon refined as free rotating group:
 C3(C8,C7,C6,C5,C4), C9(C10,C11,C12,C13,C14), C15(C16,C17,C18,C19,C20),
 C3A(C4A,C5A,C6A,C7A,C8A), C9A(C10A,C11A,C12A,C13A,C14A), C15A(C20A,C19A,C18A,
 C17A,C16A)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+3/4, -y+3/4, z'
'-x+3/4, y, -z+3/4'
'x, -y+3/4, -z+3/4'
'x, y+1/2, z+1/2'
'-x+3/4, -y+5/4, z+1/2'
'-x+3/4, y+1/2, -z+5/4'
'x, -y+5/4, -z+5/4'
'x+1/2, y, z+1/2'
'-x+5/4, -y+3/4, z+1/2'
'-x+5/4, y, -z+5/4'
'x+1/2, -y+3/4, -z+5/4'
'x+1/2, y+1/2, z'
'-x+5/4, -y+5/4, z'
'-x+5/4, y+1/2, -z+3/4'
'x+1/2, -y+5/4, -z+3/4'
'-x, -y, -z'
'x-3/4, y-3/4, -z'
'x-3/4, -y, z-3/4'
'-x, y-3/4, z-3/4'
'-x, -y+1/2, -z+1/2'
'x-3/4, y-1/4, -z+1/2'
'x-3/4, -y+1/2, z-1/4'
'-x, y-1/4, z-1/4'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-3/4, -z+1/2'
'x-1/4, -y, z-1/4'
'-x+1/2, y-3/4, z-1/4'
'-x+1/2, -y+1/2, -z'
'x-1/4, y-1/4, -z'
'x-1/4, -y+1/2, z-3/4'
'-x+1/2, y-1/4, z-3/4'
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 0.625000 0.625000 0.45278(2) 0.0428(3) Uani 1 2 d DS T P . .
O1 O 0.625000 0.625000 0.5153(3) 0.092(5) Uani 1 2 d S T P . .
C1 C 0.625000 0.625000 0.4918(4) 0.048(4) Uani 1 2 d S T P A .
C2 C 0.375000 0.375000 0.375000 0.040(4) Uani 1 4 d S T P . .
Cl1 Cl 0.5889(6) 0.6050(3) 0.40292(14) 0.0560(17) Uani 0.5 1 d . . P A -2
P1 P 0.6941(8) 0.5300(4) 0.4469(2) 0.041(3) Uani 0.5 1 d D . P A -1
C3 C 0.6071(11) 0.4738(6) 0.4341(3) 0.039(5) Uani 0.5 1 d DG . P A -2
C8 C 0.6537(9) 0.4363(7) 0.4133(4) 0.054(6) Uani 0.5 1 d G . P A -2
H8 H 0.735183 0.433079 0.411243 0.064 Uiso 0.5 1 calc R U P A -2
C7 C 0.5812(13) 0.4034(6) 0.3954(3) 0.046(5) Uani 0.5 1 d G . P A -2
H7 H 0.613072 0.377770 0.381135 0.055 Uiso 0.5 1 calc R U P A -2
C6 C 0.4620(12) 0.4081(6) 0.3984(3) 0.039(5) Uani 0.5 1 d G . P A -2
C5 C 0.4154(9) 0.4456(7) 0.4192(3) 0.043(5) Uani 0.5 1 d G . P A -2
H5 H 0.333969 0.448830 0.421287 0.051 Uiso 0.5 1 calc R U P A -2
C4 C 0.4879(12) 0.4785(6) 0.4371(3) 0.043(5) Uani 0.5 1 d G . P A -2
H4 H 0.456079 0.504139 0.451395 0.051 Uiso 0.5 1 calc R U P A -2
C9 C 0.8373(11) 0.5166(8) 0.4391(4) 0.046(5) Uani 0.5 1 d DG . P A -2
C10 C 0.9078(16) 0.4689(8) 0.4471(4) 0.077(8) Uani 0.5 1 d G . P A -2
H10 H 0.882710 0.441417 0.461464 0.092 Uiso 0.5 1 calc R U P A -2
C11 C 1.0150(15) 0.4613(9) 0.4342(5) 0.095(11) Uani 0.5 1 d G . P A -2
H11 H 1.063185 0.428619 0.439655 0.114 Uiso 0.5 1 calc R U P A -2
C12 C 1.0517(13) 0.5014(10) 0.4132(5) 0.076(8) Uani 0.5 1 d G . P A -2
H12 H 1.124974 0.496200 0.404329 0.092 Uiso 0.5 1 calc R U P A -2
C13 C 0.9812(17) 0.5491(9) 0.4052(4) 0.066(7) Uani 0.5 1 d G . P A -2
H13 H 1.006288 0.576579 0.390813 0.080 Uiso 0.5 1 calc R U P A -2
C14 C 0.8740(15) 0.5567(7) 0.4181(4) 0.050(6) Uani 0.5 1 d G . P A -2
H14 H 0.825813 0.589377 0.412623 0.061 Uiso 0.5 1 calc R U P A -2
C15 C 0.7160(17) 0.4928(9) 0.4897(3) 0.046(5) Uani 0.5 1 d DG . P A -2
C16 C 0.7982(15) 0.5205(8) 0.5070(4) 0.058(6) Uani 0.5 1 d G . P A -2
H16 H 0.839000 0.554685 0.500135 0.069 Uiso 0.5 1 calc R U P A -2
C17 C 0.8206(15) 0.4982(9) 0.5343(3) 0.059(6) Uani 0.5 1 d G . P A -2
H17 H 0.876785 0.517146 0.546121 0.071 Uiso 0.5 1 calc R U P A -2
C18 C 0.761(2) 0.4482(11) 0.5443(4) 0.091(11) Uani 0.5 1 d G . P A -2
H18 H 0.776260 0.432943 0.563007 0.109 Uiso 0.5 1 calc R U P A -2
C19 C 0.679(2) 0.4205(10) 0.5271(5) 0.13(2) Uani 0.5 1 d G . P A -2
H19 H 0.637949 0.386279 0.533907 0.156 Uiso 0.5 1 calc R U P A -2
C20 C 0.6563(19) 0.4428(10) 0.4997(5) 0.073(9) Uani 0.5 1 d G . P A -2
H20 H 0.600162 0.423817 0.487920 0.087 Uiso 0.5 1 calc R U P A -2
P1A P 0.6949(8) 0.5269(4) 0.4547(2) 0.041(3) Uani 0.5 1 d D . P A -2
C3A C 0.5850(12) 0.4855(6) 0.4285(3) 0.039(5) Uani 0.5 1 d DG . P A -1
C4A C 0.5859(14) 0.4231(6) 0.4306(3) 0.052(6) Uani 0.5 1 d G . P A -1
H4A H 0.634962 0.403847 0.444110 0.063 Uiso 0.5 1 calc R U P A -1
C5A C 0.5149(14) 0.3889(4) 0.4129(4) 0.051(6) Uani 0.5 1 d G . P A -1
H5A H 0.515553 0.346289 0.414295 0.061 Uiso 0.5 1 calc R U P A -1
C6A C 0.4431(12) 0.4171(6) 0.3931(3) 0.028(4) Uani 0.5 1 d G . P A -1
C7A C 0.4422(12) 0.4795(6) 0.3910(3) 0.045(5) Uani 0.5 1 d G . P A -1
H7A H 0.393162 0.498752 0.377520 0.054 Uiso 0.5 1 calc R U P A -1
C8A C 0.5132(13) 0.5137(4) 0.4087(3) 0.042(5) Uani 0.5 1 d G . P A -1
H8A H 0.512571 0.556311 0.407335 0.051 Uiso 0.5 1 calc R U P A -1
C9A C 0.8281(13) 0.5234(8) 0.4271(4) 0.050(6) Uani 0.5 1 d DG . P A -1
C10A C 0.8624(15) 0.4666(7) 0.4181(5) 0.091(11) Uani 0.5 1 d G . P A -1
H10A H 0.815966 0.432508 0.422325 0.109 Uiso 0.5 1 calc R U P A -1
C11A C 0.9646(17) 0.4597(6) 0.4027(5) 0.081(9) Uani 0.5 1 d G . P A -1
H11A H 0.987974 0.420813 0.396516 0.097 Uiso 0.5 1 calc R U P A -1
C12A C 1.0325(12) 0.5095(8) 0.3965(4) 0.059(7) Uani 0.5 1 d G . P A -1
H12A H 1.102303 0.504790 0.385996 0.071 Uiso 0.5 1 calc R U P A -1
C13A C 0.9982(14) 0.5664(7) 0.4056(4) 0.056(7) Uani 0.5 1 d G . P A -1
H13A H 1.044626 0.600461 0.401284 0.067 Uiso 0.5 1 calc R U P A -1
C14A C 0.8960(16) 0.5733(6) 0.4209(4) 0.045(6) Uani 0.5 1 d G . P A -1
H14A H 0.872619 0.612158 0.427093 0.054 Uiso 0.5 1 calc R U P A -1
C15A C 0.7263(18) 0.4902(9) 0.4799(3) 0.052(6) Uani 0.5 1 d DG . P A -1
C20A C 0.6369(15) 0.4633(10) 0.4951(4) 0.051(6) Uani 0.5 1 d G . P A -1
H20A H 0.560002 0.465295 0.488035 0.061 Uiso 0.5 1 calc R U P A -1
C19A C 0.6599(19) 0.4334(11) 0.5207(4) 0.088(12) Uani 0.5 1 d G . P A -1
H19A H 0.598791 0.415012 0.531105 0.106 Uiso 0.5 1 calc R U P A -1
C18A C 0.772(2) 0.4304(12) 0.5311(4) 0.100(10) Uani 0.5 1 d G U P A -1
H18A H 0.788159 0.410021 0.548548 0.120 Uiso 0.5 1 calc R U P A -1
C17A C 0.8619(17) 0.4573(13) 0.5158(5) 0.111(10) Uani 0.5 1 d G U P A -1
H17A H 0.938738 0.455314 0.522921 0.133 Uiso 0.5 1 calc R U P A -1
C16A C 0.8388(16) 0.4872(12) 0.4903(4) 0.091(9) Uani 0.5 1 d G U P A -1
H16A H 0.899952 0.505597 0.479851 0.109 Uiso 0.5 1 calc R U P A -1
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'
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'
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'
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
C1 Ir1 Cl1 165.29(17) . . ?
C1 Ir1 P1 96.9(3) . . ?
C1 Ir1 P1A 87.8(3) . . ?
P1A Ir1 Cl1 85.7(3) . . ?
O1 C1 Ir1 180.0 . . ?
C3A P1 Ir1 108.5(7) . . ?
C9A P1 Ir1 115.9(7) . . ?
C9A P1 C3A 108.1(10) . . ?
C9A P1 C15A 102.5(10) . . ?
C15A P1 Ir1 115.1(9) . . ?
C15A P1 C3A 106.1(9) . . ?
C8 C3 C4 120.0 . . ?
C8 C3 P1A 122.6(9) . . ?
C4 C3 P1A 116.8(9) . . ?
C3 C8 H8 120.0 . . ?
C7 C8 C3 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C7 H7 120.0 . . ?
C8 C7 C6 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C6 C2 120.3(9) . . ?
C5 C6 C2 119.4(9) . . ?
C5 C6 C7 120.0 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C10 C9 C14 120.0 . . ?
C10 C9 P1A 121.4(11) . . ?
C14 C9 P1A 118.6(11) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13 120.0 . . ?
C9 C14 H14 120.0 . . ?
C13 C14 C9 120.0 . . ?
C13 C14 H14 120.0 . . ?
C16 C15 C20 120.0 . . ?
C16 C15 P1A 115.3(11) . . ?
C20 C15 P1A 124.7(11) . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.0 . . ?
C20 C19 H19 120.0 . . ?
C15 C20 H20 120.0 . . ?
C19 C20 C15 120.0 . . ?
C19 C20 H20 120.0 . . ?
C3 P1A Ir1 113.0(7) . . ?
C9 P1A Ir1 114.7(7) . . ?
C9 P1A C3 102.3(9) . . ?
C15 P1A Ir1 118.2(8) . . ?
C15 P1A C3 106.0(9) . . ?
C15 P1A C9 100.7(10) . . ?
C4A C3A P1 120.3(9) . . ?
C4A C3A C8A 120.0 . . ?
C8A C3A P1 118.8(9) . . ?
C3A C4A H4A 120.0 . . ?
C3A C4A C5A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C6A C5A C4A 120.0 . . ?
C6A C5A H5A 120.0 . . ?
C5A C6A C2 114.2(10) . . ?
C7A C6A C2 125.8(10) . . ?
C7A C6A C5A 120.0 . . ?
C6A C7A H7A 120.0 . . ?
C6A C7A C8A 120.0 . . ?
C8A C7A H7A 120.0 . . ?
C3A C8A H8A 120.0 . . ?
C7A C8A C3A 120.0 . . ?
C7A C8A H8A 120.0 . . ?
C10A C9A P1 118.2(11) . . ?
C10A C9A C14A 120.0 . . ?
C14A C9A P1 121.8(11) . . ?
C9A C10A H10A 120.0 . . ?
C11A C10A C9A 120.0 . . ?
C11A C10A H10A 120.0 . . ?
C10A C11A H11A 120.0 . . ?
C10A C11A C12A 120.0 . . ?
C12A C11A H11A 120.0 . . ?
C11A C12A H12A 120.0 . . ?
C13A C12A C11A 120.0 . . ?
C13A C12A H12A 120.0 . . ?
C12A C13A H13A 120.0 . . ?
C12A C13A C14A 120.0 . . ?
C14A C13A H13A 120.0 . . ?
C9A C14A H14A 120.0 . . ?
C13A C14A C9A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
C20A C15A P1 119.3(12) . . ?
C20A C15A C16A 120.0 . . ?
C16A C15A P1 120.7(12) . . ?
C15A C20A H20A 120.0 . . ?
C19A C20A C15A 120.0 . . ?
C19A C20A H20A 120.0 . . ?
C20A C19A H19A 120.0 . . ?
C20A C19A C18A 120.0 . . ?
C18A C19A H19A 120.0 . . ?
C19A C18A H18A 120.0 . . ?
C19A C18A C17A 120.0 . . ?
C17A C18A H18A 120.0 . . ?
C18A C17A H17A 120.0 . . ?
C16A C17A C18A 120.0 . . ?
C16A C17A H17A 120.0 . . ?
C15A C16A H16A 120.0 . . ?
C17A C16A C15A 120.0 . . ?
C17A C16A H16A 120.0 . . ?
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 C1 1.817(19) . ?
Ir1 Cl1 2.401(6) . ?
Ir1 P1 2.275(9) . ?
Ir1 P1A 2.328(8) . ?
O1 C1 1.10(2) . ?
C2 C6 1.656(9) . ?
C2 C6A 1.486(9) . ?
P1 C3A 1.819(8) . ?
P1 C9A 1.810(8) . ?
P1 C15A 1.811(8) . ?
C3 C8 1.3900 . ?
C3 C4 1.3900 . ?
C3 P1A 1.828(8) . ?
C8 H8 0.9500 . ?
C8 C7 1.3900 . ?
C7 H7 0.9500 . ?
C7 C6 1.3900 . ?
C6 C5 1.3900 . ?
C5 H5 0.9500 . ?
C5 C4 1.3900 . ?
C4 H4 0.9500 . ?
C9 C10 1.3900 . ?
C9 C14 1.3900 . ?
C9 P1A 1.816(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.3900 . ?
C11 H11 0.9500 . ?
C11 C12 1.3900 . ?
C12 H12 0.9500 . ?
C12 C13 1.3900 . ?
C13 H13 0.9500 . ?
C13 C14 1.3900 . ?
C14 H14 0.9500 . ?
C15 C16 1.3900 . ?
C15 C20 1.3900 . ?
C15 P1A 1.814(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.3900 . ?
C17 H17 0.9500 . ?
C17 C18 1.3900 . ?
C18 H18 0.9500 . ?
C18 C19 1.3900 . ?
C19 H19 0.9500 . ?
C19 C20 1.3900 . ?
C20 H20 0.9500 . ?
C3A C4A 1.3900 . ?
C3A C8A 1.3900 . ?
C4A H4A 0.9500 . ?
C4A C5A 1.3900 . ?
C5A H5A 0.9500 . ?
C5A C6A 1.3900 . ?
C6A C7A 1.3900 . ?
C7A H7A 0.9500 . ?
C7A C8A 1.3900 . ?
C8A H8A 0.9500 . ?
C9A C10A 1.3900 . ?
C9A C14A 1.3900 . ?
C10A H10A 0.9500 . ?
C10A C11A 1.3900 . ?
C11A H11A 0.9500 . ?
C11A C12A 1.3900 . ?
C12A H12A 0.9500 . ?
C12A C13A 1.3900 . ?
C13A H13A 0.9500 . ?
C13A C14A 1.3900 . ?
C14A H14A 0.9500 . ?
C15A C20A 1.3900 . ?
C15A C16A 1.3900 . ?
C20A H20A 0.9500 . ?
C20A C19A 1.3900 . ?
C19A H19A 0.9500 . ?
C19A C18A 1.3900 . ?
C18A H18A 0.9500 . ?
C18A C17A 1.3900 . ?
C17A H17A 0.9500 . ?
C17A C16A 1.3900 . ?
C16A H16A 0.9500 . ?
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 P1 C3A C4A -158.2(8) . . . . ?
Ir1 P1 C3A C8A 32.3(11) . . . . ?
Ir1 P1 C9A C10A -167.6(9) . . . . ?
Ir1 P1 C9A C14A 12.2(15) . . . . ?
Ir1 P1 C15A C20A 80.4(15) . . . . ?
Ir1 P1 C15A C16A -98.5(14) . . . . ?
C2 C6 C5 C4 -173.4(13) . . . . ?
C2 C6A C7A C8A -177.9(14) . . . . ?
P1 C3A C4A C5A -169.4(13) . . . . ?
P1 C3A C8A C7A 169.5(13) . . . . ?
P1 C9A C10A C11A 179.8(14) . . . . ?
P1 C9A C14A C13A -179.8(15) . . . . ?
P1 C15A C20A C19A -178.9(17) . . . . ?
P1 C15A C16A C17A 178.9(18) . . . . ?
C3 C8 C7 C6 0.0 . . . . ?
C8 C3 C4 C5 0.0 . . . . ?
C8 C3 P1A Ir1 126.3(9) . . . . ?
C8 C3 P1A C9 2.5(13) . . . . ?
C8 C3 P1A C15 -102.6(12) . . . . ?
C8 C7 C6 C2 173.4(13) . . . . ?
C8 C7 C6 C5 0.0 . . . . ?
C7 C6 C5 C4 0.0 . . . . ?
C6 C5 C4 C3 0.0 . . . . ?
C4 C3 C8 C7 0.0 . . . . ?
C4 C3 P1A Ir1 -44.4(12) . . . . ?
C4 C3 P1A C9 -168.2(10) . . . . ?
C4 C3 P1A C15 86.7(12) . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C10 C9 C14 C13 0.0 . . . . ?
C10 C9 P1A Ir1 156.7(10) . . . . ?
C10 C9 P1A C3 -80.6(13) . . . . ?
C10 C9 P1A C15 28.6(14) . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C12 C13 C14 C9 0.0 . . . . ?
C14 C9 C10 C11 0.0 . . . . ?
C14 C9 P1A Ir1 -25.1(14) . . . . ?
C14 C9 P1A C3 97.6(13) . . . . ?
C14 C9 P1A C15 -153.2(12) . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C16 C15 C20 C19 0.0 . . . . ?
C16 C15 P1A Ir1 -63.3(13) . . . . ?
C16 C15 P1A C3 168.6(11) . . . . ?
C16 C15 P1A C9 62.4(13) . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C18 C19 C20 C15 0.0 . . . . ?
C20 C15 C16 C17 0.0 . . . . ?
C20 C15 P1A Ir1 116.3(13) . . . . ?
C20 C15 P1A C3 -11.8(16) . . . . ?
C20 C15 P1A C9 -118.1(14) . . . . ?
P1A C3 C8 C7 -170.4(13) . . . . ?
P1A C3 C4 C5 171.0(13) . . . . ?
P1A C9 C10 C11 178.2(15) . . . . ?
P1A C9 C14 C13 -178.2(14) . . . . ?
P1A C15 C16 C17 179.6(15) . . . . ?
P1A C15 C20 C19 -179.6(16) . . . . ?
C3A P1 C9A C10A -45.5(13) . . . . ?
C3A P1 C9A C14A 134.3(13) . . . . ?
C3A P1 C15A C20A -39.5(17) . . . . ?
C3A P1 C15A C16A 141.5(14) . . . . ?
C3A C4A C5A C6A 0.0 . . . . ?
C4A C3A C8A C7A 0.0 . . . . ?
C4A C5A C6A C2 178.2(12) . . . . ?
C4A C5A C6A C7A 0.0 . . . . ?
C5A C6A C7A C8A 0.0 . . . . ?
C6A C7A C8A C3A 0.0 . . . . ?
C8A C3A C4A C5A 0.0 . . . . ?
C9A P1 C3A C4A 75.3(12) . . . . ?
C9A P1 C3A C8A -94.2(12) . . . . ?
C9A P1 C15A C20A -152.8(15) . . . . ?
C9A P1 C15A C16A 28.2(16) . . . . ?
C9A C10A C11A C12A 0.0 . . . . ?
C10A C9A C14A C13A 0.0 . . . . ?
C10A C11A C12A C13A 0.0 . . . . ?
C11A C12A C13A C14A 0.0 . . . . ?
C12A C13A C14A C9A 0.0 . . . . ?
C14A C9A C10A C11A 0.0 . . . . ?
C15A P1 C3A C4A -34.1(14) . . . . ?
C15A P1 C3A C8A 156.5(11) . . . . ?
C15A P1 C9A C10A 66.2(13) . . . . ?
C15A P1 C9A C14A -114.0(14) . . . . ?
C15A C20A C19A C18A 0.0 . . . . ?
C20A C15A C16A C17A 0.0 . . . . ?
C20A C19A C18A C17A 0.0 . . . . ?
C19A C18A C17A C16A 0.0 . . . . ?
C18A C17A C16A C15A 0.0 . . . . ?
C16A C15A C20A C19A 0.0 . . . . ?
