#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/58/4065808.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_4065808
loop_
_publ_author_name
'Punji, Benudhar'
'Emge, Thomas J.'
'Goldman, Alan S.'
_publ_section_title
;
 A Highly Stable Adamantyl-Substituted Pincer-Ligated Iridium Catalyst for
 Alkane Dehydrogenation
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              2702
_journal_paper_doi               10.1021/om100145q
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C48 H68 P2 Br0.3 Cl0.7 Ir, 1.5(C6 H14)'
_chemical_formula_sum            'C57 H89 Br0.3 Cl0.7 Ir P2'
_chemical_formula_weight         1077.10
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.454(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.0661(6)
_cell_length_b                   16.1554(8)
_cell_length_c                   26.1451(13)
_cell_measurement_reflns_used    8338
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.52
_cell_measurement_theta_min      2.64
_cell_volume                     5041.2(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_sigmaI/netI    0.0220
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            59153
_diffrn_reflns_theta_full        30.53
_diffrn_reflns_theta_max         30.53
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    3.022
_exptl_absorpt_correction_T_max  0.888
_exptl_absorpt_correction_T_min  0.507
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SAINT (SADABS)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lathe
_exptl_crystal_F_000             2241
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.939
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     607
_refine_ls_number_reflns         15387
_refine_ls_number_restraints     355
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0237
_refine_ls_R_factor_gt           0.0194
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0230P)²+2.6000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0452
_refine_ls_wR_factor_ref         0.0467
_reflns_number_gt                13807
_reflns_number_total             15387
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100145q_si_001.cif
_cod_data_source_block           b17hex
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C57 H89 Br0.30 Cl0.70 Ir P2'
_cod_database_code               4065808
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.188422(4) 0.200615(3) 0.171826(2) 0.01128(2) Uani 1 1 d D . .
H1 H 0.3125(9) 0.1805(12) 0.1646(7) 0.017 Uiso 1 1 d D . .
Cl1 Cl 0.22211(3) 0.345978(16) 0.201574(10) 0.02052(9) Uani 0.7026(14) 1 d P .
.
Br1 Br 0.22211(3) 0.345978(16) 0.201574(10) 0.02052(9) Uani 0.2974(14) 1 d P .
.
P1 P 0.20706(3) 0.13947(2) 0.252643(14) 0.01274(7) Uani 1 1 d . . .
P2 P 0.14935(3) 0.22921(2) 0.084790(14) 0.01281(7) Uani 1 1 d . . .
C1 C 0.16368(12) 0.08233(9) 0.14670(6) 0.0136(3) Uani 1 1 d . . .
C2 C 0.14990(12) 0.01683(9) 0.18115(6) 0.0138(3) Uani 1 1 d . . .
C3 C 0.13556(13) -0.06461(9) 0.16378(6) 0.0179(3) Uani 1 1 d . . .
H3 H 0.1287 -0.1078 0.1878 0.021 Uiso 1 1 calc R . .
C4 C 0.13124(15) -0.08299(10) 0.11174(7) 0.0223(3) Uani 1 1 d . . .
H4 H 0.1206 -0.1385 0.1000 0.027 Uiso 1 1 calc R . .
C5 C 0.14253(14) -0.01976(10) 0.07682(6) 0.0203(3) Uani 1 1 d . . .
H5 H 0.1383 -0.0321 0.0411 0.024 Uiso 1 1 calc R . .
C6 C 0.16001(12) 0.06149(9) 0.09392(6) 0.0155(3) Uani 1 1 d . . .
C7 C 0.14593(12) 0.03656(9) 0.23725(6) 0.0154(3) Uani 1 1 d . . .
H7A H 0.1885 -0.0057 0.2595 0.019 Uiso 1 1 calc R . .
H7B H 0.0673 0.0357 0.2440 0.019 Uiso 1 1 calc R . .
C8 C 0.17747(13) 0.12899(9) 0.05600(6) 0.0161(3) Uani 1 1 d . . .
H8A H 0.1261 0.1208 0.0232 0.019 Uiso 1 1 calc R . .
H8B H 0.2554 0.1275 0.0484 0.019 Uiso 1 1 calc R . .
C9 C 0.35285(12) 0.11962(9) 0.28507(6) 0.0143(3) Uani 1 1 d . . .
C10 C 0.42125(13) 0.20086(9) 0.28884(6) 0.0171(3) Uani 1 1 d . . .
H10A H 0.4168 0.2262 0.2541 0.021 Uiso 1 1 calc R . .
H10B H 0.3893 0.2405 0.3116 0.021 Uiso 1 1 calc R . .
C11 C 0.54408(13) 0.18343(11) 0.31062(7) 0.0211(3) Uani 1 1 d . . .
H11 H 0.5872 0.2365 0.3132 0.025 Uiso 1 1 calc R . .
C12 C 0.55068(14) 0.14449(12) 0.36462(7) 0.0250(3) Uani 1 1 d . . .
H12A H 0.6299 0.1341 0.3791 0.030 Uiso 1 1 calc R . .
H12B H 0.5186 0.1829 0.3880 0.030 Uiso 1 1 calc R . .
C13 C 0.48526(14) 0.06273(11) 0.36058(7) 0.0242(3) Uani 1 1 d . . .
H13 H 0.4902 0.0373 0.3957 0.029 Uiso 1 1 calc R . .
C14 C 0.53531(15) 0.00325(11) 0.32465(8) 0.0284(4) Uani 1 1 d . . .
H14A H 0.4934 -0.0496 0.3222 0.034 Uiso 1 1 calc R . .
H14B H 0.6144 -0.0086 0.3387 0.034 Uiso 1 1 calc R . .
C15 C 0.52858(13) 0.04249(11) 0.27090(7) 0.0232(3) Uani 1 1 d . . .
H15 H 0.5612 0.0036 0.2474 0.028 Uiso 1 1 calc R . .
C16 C 0.40545(13) 0.05887(10) 0.24942(6) 0.0183(3) Uani 1 1 d . . .
H16A H 0.3634 0.0060 0.2469 0.022 Uiso 1 1 calc R . .
H16B H 0.4001 0.0827 0.2143 0.022 Uiso 1 1 calc R . .
C17 C 0.36124(13) 0.08015(10) 0.33924(6) 0.0183(3) Uani 1 1 d . . .
H17A H 0.3182 0.0278 0.3371 0.022 Uiso 1 1 calc R . .
H17B H 0.3289 0.1181 0.3628 0.022 Uiso 1 1 calc R . .
C18 C 0.59423(13) 0.12376(11) 0.27463(7) 0.0244(3) Uani 1 1 d . . .
H18A H 0.5905 0.1488 0.2398 0.029 Uiso 1 1 calc R . .
H18B H 0.6739 0.1130 0.2883 0.029 Uiso 1 1 calc R . .
C19 C 0.11464(12) 0.18535(9) 0.29680(6) 0.0143(3) Uani 1 1 d . . .
C20 C 0.16880(13) 0.26184(10) 0.32574(6) 0.0170(3) Uani 1 1 d . . .
H20A H 0.2364 0.2447 0.3496 0.020 Uiso 1 1 calc R . .
H20B H 0.1922 0.3016 0.3006 0.020 Uiso 1 1 calc R . .
C21 C 0.08514(15) 0.30372(11) 0.35659(7) 0.0231(3) Uani 1 1 d . . .
H21 H 0.1212 0.3532 0.3751 0.028 Uiso 1 1 calc R . .
C22 C -0.01874(15) 0.33101(12) 0.31968(8) 0.0290(4) Uani 1 1 d . . .
H22A H 0.0031 0.3707 0.2941 0.035 Uiso 1 1 calc R . .
H22B H -0.0720 0.3590 0.3394 0.035 Uiso 1 1 calc R . .
C23 C -0.07510(14) 0.25532(12) 0.29164(7) 0.0252(4) Uani 1 1 d . . .
H23 H -0.1432 0.2732 0.2677 0.030 Uiso 1 1 calc R . .
C24 C -0.10882(14) 0.19329(11) 0.33097(7) 0.0244(3) Uani 1 1 d . . .
H24A H -0.1634 0.2192 0.3509 0.029 Uiso 1 1 calc R . .
H24B H -0.1448 0.1444 0.3127 0.029 Uiso 1 1 calc R . .
C25 C -0.00437(13) 0.16649(11) 0.36774(6) 0.0201(3) Uani 1 1 d . . .
H25 H -0.0266 0.1265 0.3936 0.024 Uiso 1 1 calc R . .
C26 C 0.07861(13) 0.12449(10) 0.33693(6) 0.0173(3) Uani 1 1 d . . .
H26A H 0.0432 0.0751 0.3190 0.021 Uiso 1 1 calc R . .
H26B H 0.1454 0.1060 0.3608 0.021 Uiso 1 1 calc R . .
C27 C 0.00809(13) 0.21399(11) 0.26047(6) 0.0205(3) Uani 1 1 d . . .
H27A H 0.0294 0.2537 0.2347 0.025 Uiso 1 1 calc R . .
H27B H -0.0280 0.1657 0.2416 0.025 Uiso 1 1 calc R . .
C28 C 0.05037(14) 0.24247(11) 0.39608(7) 0.0235(3) Uani 1 1 d . . .
H28A H 0.1170 0.2253 0.4205 0.028 Uiso 1 1 calc R . .
H28B H -0.0032 0.2693 0.4161 0.028 Uiso 1 1 calc R . .
C29 C 0.23871(13) 0.30490(9) 0.05501(6) 0.0143(3) Uani 1 1 d . . .
C30 C 0.24246(14) 0.28921(10) -0.00307(6) 0.0176(3) Uani 1 1 d . . .
H30A H 0.2675 0.2318 -0.0081 0.021 Uiso 1 1 calc R . .
H30B H 0.1665 0.2960 -0.0229 0.021 Uiso 1 1 calc R . .
C31 C 0.32346(14) 0.35042(10) -0.02316(6) 0.0194(3) Uani 1 1 d . . .
H31 H 0.3246 0.3401 -0.0608 0.023 Uiso 1 1 calc R . .
C32 C 0.28493(14) 0.43948(10) -0.01568(6) 0.0213(3) Uani 1 1 d . . .
H32A H 0.2090 0.4479 -0.0352 0.026 Uiso 1 1 calc R . .
H32B H 0.3366 0.4788 -0.0291 0.026 Uiso 1 1 calc R . .
C33 C 0.28339(14) 0.45569(10) 0.04213(6) 0.0192(3) Uani 1 1 d . . .
H33 H 0.2584 0.5138 0.0470 0.023 Uiso 1 1 calc R . .
C34 C 0.40166(14) 0.44338(10) 0.07198(6) 0.0215(3) Uani 1 1 d . . .
H34A H 0.4541 0.4830 0.0594 0.026 Uiso 1 1 calc R . .
H34B H 0.4012 0.4538 0.1093 0.026 Uiso 1 1 calc R . .
C35 C 0.43997(13) 0.35469(10) 0.06399(6) 0.0198(3) Uani 1 1 d . . .
H35 H 0.5170 0.3466 0.0834 0.024 Uiso 1 1 calc R . .
C36 C 0.35919(13) 0.29442(10) 0.08479(6) 0.0171(3) Uani 1 1 d . . .
H36A H 0.3588 0.3050 0.1221 0.021 Uiso 1 1 calc R . .
H36B H 0.3849 0.2369 0.0809 0.021 Uiso 1 1 calc R . .
C37 C 0.20146(13) 0.39503(9) 0.06236(6) 0.0159(3) Uani 1 1 d . . .
H37A H 0.1251 0.4036 0.0434 0.019 Uiso 1 1 calc R . .
H37B H 0.1994 0.4057 0.0995 0.019 Uiso 1 1 calc R . .
C38 C 0.44181(14) 0.33837(11) 0.00648(6) 0.0221(3) Uani 1 1 d . . .
H38A H 0.4676 0.2811 0.0015 0.027 Uiso 1 1 calc R . .
H38B H 0.4944 0.3771 -0.0068 0.027 Uiso 1 1 calc R . .
C39 C -0.00471(12) 0.24731(9) 0.06456(6) 0.0149(3) Uani 1 1 d . . .
C40 C -0.06657(13) 0.16660(10) 0.07580(7) 0.0207(3) Uani 1 1 d . . .
H40A H -0.0434 0.1210 0.0544 0.025 Uiso 1 1 calc R . .
H40B H -0.0456 0.1512 0.1126 0.025 Uiso 1 1 calc R . .
C41 C -0.19402(14) 0.17818(11) 0.06387(7) 0.0236(3) Uani 1 1 d . . .
H41 H -0.2320 0.1256 0.0715 0.028 Uiso 1 1 calc R . .
C42 C -0.22741(15) 0.20013(11) 0.00679(7) 0.0248(3) Uani 1 1 d . . .
H42A H -0.2063 0.1545 -0.0152 0.030 Uiso 1 1 calc R . .
H42B H -0.3095 0.2080 -0.0009 0.030 Uiso 1 1 calc R . .
C43 C -0.16756(14) 0.27975(11) -0.00505(7) 0.0218(3) Uani 1 1 d . . .
H43 H -0.1890 0.2941 -0.0424 0.026 Uiso 1 1 calc R . .
C44 C -0.20274(14) 0.34995(11) 0.02830(7) 0.0250(3) Uani 1 1 d . . .
H44A H -0.2845 0.3591 0.0200 0.030 Uiso 1 1 calc R . .
H44B H -0.1643 0.4017 0.0208 0.030 Uiso 1 1 calc R . .
C45 C -0.17224(14) 0.32793(11) 0.08557(7) 0.0243(3) Uani 1 1 d . . .
H45 H -0.1965 0.3737 0.1072 0.029 Uiso 1 1 calc R . .
C46 C -0.04445(13) 0.31689(10) 0.09818(6) 0.0196(3) Uani 1 1 d . . .
H46A H -0.0239 0.3028 0.1352 0.023 Uiso 1 1 calc R . .
H46B H -0.0067 0.3694 0.0916 0.023 Uiso 1 1 calc R . .
C47 C -0.03957(13) 0.26843(10) 0.00671(6) 0.0188(3) Uani 1 1 d . . .
H47A H -0.0018 0.3200 -0.0018 0.023 Uiso 1 1 calc R . .
H47B H -0.0161 0.2233 -0.0149 0.023 Uiso 1 1 calc R . .
C48 C -0.23042(14) 0.24762(12) 0.09742(7) 0.0273(4) Uani 1 1 d . . .
H48A H -0.2100 0.2334 0.1344 0.033 Uiso 1 1 calc R . .
H48B H -0.3127 0.2548 0.0901 0.033 Uiso 1 1 calc R . .
C49A C 0.192(4) 0.0787(19) -0.0897(4) 0.054(2) Uani 0.613(6) 1 d PDU A 1
H49A H 0.2542 0.1181 -0.0886 0.081 Uiso 0.613(6) 1 calc PR A 1
H49B H 0.2053 0.0424 -0.0593 0.081 Uiso 0.613(6) 1 calc PR A 1
H49C H 0.1218 0.1090 -0.0896 0.081 Uiso 0.613(6) 1 calc PR A 1
C50A C 0.1847(12) 0.0271(10) -0.1383(3) 0.0392(15) Uani 0.613(6) 1 d PDU A 1
H50A H 0.1190 -0.0101 -0.1401 0.047 Uiso 0.613(6) 1 calc PR A 1
H50B H 0.2525 -0.0079 -0.1363 0.047 Uiso 0.613(6) 1 calc PR A 1
C51A C 0.1741(11) 0.0789(8) -0.1876(3) 0.0293(12) Uani 0.613(6) 1 d PDU A 1
H51A H 0.2361 0.1196 -0.1843 0.035 Uiso 0.613(6) 1 calc PR A 1
H51B H 0.1029 0.1103 -0.1911 0.035 Uiso 0.613(6) 1 calc PR A 1
C52A C 0.1767(14) 0.0285(6) -0.2364(3) 0.0349(10) Uani 0.613(6) 1 d PDU A 1
H52A H 0.2442 -0.0071 -0.2314 0.042 Uiso 0.613(6) 1 calc PR A 1
H52B H 0.1104 -0.0084 -0.2414 0.042 Uiso 0.613(6) 1 calc PR A 1
C53A C 0.1774(3) 0.0799(3) -0.28556(15) 0.0429(11) Uani 0.613(6) 1 d PDU A 1
H53A H 0.1757 0.0420 -0.3154 0.051 Uiso 0.613(6) 1 calc PR A 1
H53B H 0.2483 0.1117 -0.2824 0.051 Uiso 0.613(6) 1 calc PR A 1
C54A C 0.0803(4) 0.1393(4) -0.29607(17) 0.0562(14) Uani 0.613(6) 1 d PDU A 1
H54A H 0.0098 0.1087 -0.2973 0.084 Uiso 0.613(6) 1 calc PR A 1
H54B H 0.0822 0.1670 -0.3293 0.084 Uiso 0.613(6) 1 calc PR A 1
H54C H 0.0858 0.1807 -0.2684 0.084 Uiso 0.613(6) 1 calc PR A 1
C49B C 0.201(7) 0.073(3) -0.0931(6) 0.054(2) Uani 0.387(6) 1 d PDU A 2
H49D H 0.2610 0.1145 -0.0891 0.081 Uiso 0.387(6) 1 calc PR A 2
H49E H 0.2129 0.0340 -0.0643 0.081 Uiso 0.387(6) 1 calc PR A 2
H49F H 0.1285 0.1014 -0.0930 0.081 Uiso 0.387(6) 1 calc PR A 2
C50B C 0.200(2) 0.0277(17) -0.1435(5) 0.0392(15) Uani 0.387(6) 1 d PDU A 2
H50C H 0.1512 -0.0218 -0.1434 0.047 Uiso 0.387(6) 1 calc PR A 2
H50D H 0.2765 0.0083 -0.1459 0.047 Uiso 0.387(6) 1 calc PR A 2
C51B C 0.158(2) 0.0796(13) -0.1912(5) 0.0293(12) Uani 0.387(6) 1 d PDU A 2
H51C H 0.2032 0.1308 -0.1902 0.035 Uiso 0.387(6) 1 calc PR A 2
H51D H 0.0792 0.0960 -0.1899 0.035 Uiso 0.387(6) 1 calc PR A 2
C52B C 0.164(2) 0.0348(10) -0.2418(4) 0.0349(10) Uani 0.387(6) 1 d PDU A 2
H52C H 0.1320 -0.0214 -0.2397 0.042 Uiso 0.387(6) 1 calc PR A 2
H52D H 0.2432 0.0286 -0.2462 0.042 Uiso 0.387(6) 1 calc PR A 2
C53B C 0.1013(6) 0.0782(4) -0.2897(2) 0.0437(17) Uani 0.387(6) 1 d PDU A 2
H53C H 0.1067 0.0434 -0.3204 0.052 Uiso 0.387(6) 1 calc PR A 2
H53D H 0.0211 0.0825 -0.2859 0.052 Uiso 0.387(6) 1 calc PR A 2
C54B C 0.1449(8) 0.1632(4) -0.2989(2) 0.057(2) Uani 0.387(6) 1 d PDU A 2
H54D H 0.0999 0.1876 -0.3295 0.085 Uiso 0.387(6) 1 calc PR A 2
H54E H 0.2232 0.1593 -0.3046 0.085 Uiso 0.387(6) 1 calc PR A 2
H54F H 0.1399 0.1982 -0.2687 0.085 Uiso 0.387(6) 1 calc PR A 2
C55A C 0.4839(3) 0.0636(2) 0.11428(12) 0.0362(7) Uani 0.790(5) 1 d PDU B 1
H55A H 0.5278 0.0184 0.1322 0.054 Uiso 0.790(5) 1 calc PR B 1
H55B H 0.4038 0.0520 0.1131 0.054 Uiso 0.790(5) 1 calc PR B 1
H55C H 0.5025 0.1156 0.1329 0.054 Uiso 0.790(5) 1 calc PR B 1
C56A C 0.5109(2) 0.07117(18) 0.05987(11) 0.0369(7) Uani 0.790(5) 1 d PDU B 1
H56A H 0.4688 0.1187 0.0428 0.044 Uiso 0.790(5) 1 calc PR B 1
H56B H 0.5918 0.0834 0.0616 0.044 Uiso 0.790(5) 1 calc PR B 1
C57A C 0.4839(2) -0.0042(2) 0.02726(11) 0.0345(7) Uani 0.790(5) 1 d PDU . 1
H57A H 0.4025 -0.0153 0.0242 0.041 Uiso 0.790(5) 1 calc PR B 1
H57B H 0.5238 -0.0522 0.0448 0.041 Uiso 0.790(5) 1 calc PR B 1
C55B C 0.4688(14) 0.0348(8) 0.1163(4) 0.0362(7) Uani 0.210(5) 1 d PDU B 2
H55D H 0.5170 0.0085 0.1452 0.054 Uiso 0.210(5) 1 calc PR B 2
H55E H 0.3918 0.0373 0.1239 0.054 Uiso 0.210(5) 1 calc PR B 2
H55F H 0.4959 0.0910 0.1113 0.054 Uiso 0.210(5) 1 calc PR B 2
C56B C 0.4717(13) -0.0152(7) 0.0677(4) 0.060(3) Uani 0.210(5) 1 d PDU B 2
H56C H 0.5260 -0.0610 0.0753 0.072 Uiso 0.210(5) 1 calc PR B 2
H56D H 0.3969 -0.0398 0.0567 0.072 Uiso 0.210(5) 1 calc PR B 2
C57B C 0.5037(14) 0.0354(10) 0.0243(5) 0.060(4) Uani 0.210(5) 1 d PDU . 2
H57C H 0.5804 0.0580 0.0331 0.072 Uiso 0.210(5) 1 calc PR B 2
H57D H 0.4505 0.0816 0.0152 0.072 Uiso 0.210(5) 1 calc PR B 2
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'
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'
Br Br -0.2901 2.4595 '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
C1 Ir1 P2 82.52(4) . .
C1 Ir1 P1 83.31(4) . .
P2 Ir1 P1 165.231(14) . .
C1 Ir1 Cl1 178.79(4) . .
P2 Ir1 Cl1 96.885(12) . .
P1 Ir1 Cl1 97.356(12) . .
C1 Ir1 H1 82.2(7) . .
P2 Ir1 H1 89.0(7) . .
P1 Ir1 H1 93.2(7) . .
Cl1 Ir1 H1 96.8(7) . .
C7 P1 C9 105.38(7) . .
C7 P1 C19 103.69(7) . .
C9 P1 C19 113.28(7) . .
C7 P1 Ir1 101.78(5) . .
C9 P1 Ir1 116.57(5) . .
C19 P1 Ir1 114.05(5) . .
C8 P2 C29 104.63(7) . .
C8 P2 C39 104.85(7) . .
C29 P2 C39 112.79(7) . .
C8 P2 Ir1 101.81(5) . .
C29 P2 Ir1 119.67(5) . .
C39 P2 Ir1 111.09(5) . .
C6 C1 C2 116.94(13) . .
C6 C1 Ir1 121.48(11) . .
C2 C1 Ir1 121.58(11) . .
C3 C2 C1 121.25(14) . .
C3 C2 C7 119.74(13) . .
C1 C2 C7 118.96(13) . .
C4 C3 C2 120.45(14) . .
C4 C3 H3 119.8 . .
C2 C3 H3 119.8 . .
C3 C4 C5 119.61(15) . .
C3 C4 H4 120.2 . .
C5 C4 H4 120.2 . .
C4 C5 C6 120.45(15) . .
C4 C5 H5 119.8 . .
C6 C5 H5 119.8 . .
C5 C6 C1 121.26(14) . .
C5 C6 C8 119.95(14) . .
C1 C6 C8 118.78(13) . .
C2 C7 P1 109.55(10) . .
C2 C7 H7A 109.8 . .
P1 C7 H7A 109.8 . .
C2 C7 H7B 109.8 . .
P1 C7 H7B 109.8 . .
H7A C7 H7B 108.2 . .
C6 C8 P2 108.39(10) . .
C6 C8 H8A 110.0 . .
P2 C8 H8A 110.0 . .
C6 C8 H8B 110.0 . .
P2 C8 H8B 110.0 . .
H8A C8 H8B 108.4 . .
C17 C9 C10 109.27(12) . .
C17 C9 C16 108.21(12) . .
C10 C9 C16 108.27(12) . .
C17 C9 P1 114.75(10) . .
C10 C9 P1 110.01(10) . .
C16 C9 P1 106.10(10) . .
C11 C10 C9 110.22(13) . .
C11 C10 H10A 109.6 . .
C9 C10 H10A 109.6 . .
C11 C10 H10B 109.6 . .
C9 C10 H10B 109.6 . .
H10A C10 H10B 108.1 . .
C18 C11 C10 109.56(13) . .
C18 C11 C12 109.56(15) . .
C10 C11 C12 109.45(14) . .
C18 C11 H11 109.4 . .
C10 C11 H11 109.4 . .
C12 C11 H11 109.4 . .
C13 C12 C11 109.42(14) . .
C13 C12 H12A 109.8 . .
C11 C12 H12A 109.8 . .
C13 C12 H12B 109.8 . .
C11 C12 H12B 109.8 . .
H12A C12 H12B 108.2 . .
C14 C13 C12 109.74(15) . .
C14 C13 C17 110.00(14) . .
C12 C13 C17 109.23(14) . .
C14 C13 H13 109.3 . .
C12 C13 H13 109.3 . .
C17 C13 H13 109.3 . .
C13 C14 C15 109.32(14) . .
C13 C14 H14A 109.8 . .
C15 C14 H14A 109.8 . .
C13 C14 H14B 109.8 . .
C15 C14 H14B 109.8 . .
H14A C14 H14B 108.3 . .
C18 C15 C16 109.90(14) . .
C18 C15 C14 109.85(15) . .
C16 C15 C14 108.98(14) . .
C18 C15 H15 109.4 . .
C16 C15 H15 109.4 . .
C14 C15 H15 109.4 . .
C15 C16 C9 110.43(13) . .
C15 C16 H16A 109.6 . .
C9 C16 H16A 109.6 . .
C15 C16 H16B 109.6 . .
C9 C16 H16B 109.6 . .
H16A C16 H16B 108.1 . .
C9 C17 C13 109.65(13) . .
C9 C17 H17A 109.7 . .
C13 C17 H17A 109.7 . .
C9 C17 H17B 109.7 . .
C13 C17 H17B 109.7 . .
H17A C17 H17B 108.2 . .
C15 C18 C11 109.37(14) . .
C15 C18 H18A 109.8 . .
C11 C18 H18A 109.8 . .
C15 C18 H18B 109.8 . .
C11 C18 H18B 109.8 . .
H18A C18 H18B 108.2 . .
C20 C19 C26 108.52(12) . .
C20 C19 C27 108.32(13) . .
C26 C19 C27 108.33(12) . .
C20 C19 P1 111.82(10) . .
C26 C19 P1 114.78(10) . .
C27 C19 P1 104.80(10) . .
C21 C20 C19 110.24(12) . .
C21 C20 H20A 109.6 . .
C19 C20 H20A 109.6 . .
C21 C20 H20B 109.6 . .
C19 C20 H20B 109.6 . .
H20A C20 H20B 108.1 . .
C22 C21 C28 109.33(14) . .
C22 C21 C20 109.63(15) . .
C28 C21 C20 109.57(14) . .
C22 C21 H21 109.4 . .
C28 C21 H21 109.4 . .
C20 C21 H21 109.4 . .
C21 C22 C23 109.67(14) . .
C21 C22 H22A 109.7 . .
C23 C22 H22A 109.7 . .
C21 C22 H22B 109.7 . .
C23 C22 H22B 109.7 . .
H22A C22 H22B 108.2 . .
C22 C23 C24 110.10(15) . .
C22 C23 C27 108.79(14) . .
C24 C23 C27 109.29(14) . .
C22 C23 H23 109.5 . .
C24 C23 H23 109.5 . .
C27 C23 H23 109.5 . .
C25 C24 C23 109.32(13) . .
C25 C24 H24A 109.8 . .
C23 C24 H24A 109.8 . .
C25 C24 H24B 109.8 . .
C23 C24 H24B 109.8 . .
H24A C24 H24B 108.3 . .
C24 C25 C28 109.49(15) . .
C24 C25 C26 109.64(13) . .
C28 C25 C26 109.89(13) . .
C24 C25 H25 109.3 . .
C28 C25 H25 109.3 . .
C26 C25 H25 109.3 . .
C25 C26 C19 110.23(13) . .
C25 C26 H26A 109.6 . .
C19 C26 H26A 109.6 . .
C25 C26 H26B 109.6 . .
C19 C26 H26B 109.6 . .
H26A C26 H26B 108.1 . .
C23 C27 C19 110.60(13) . .
C23 C27 H27A 109.5 . .
C19 C27 H27A 109.5 . .
C23 C27 H27B 109.5 . .
C19 C27 H27B 109.5 . .
H27A C27 H27B 108.1 . .
C25 C28 C21 109.44(14) . .
C25 C28 H28A 109.8 . .
C21 C28 H28A 109.8 . .
C25 C28 H28B 109.8 . .
C21 C28 H28B 109.8 . .
H28A C28 H28B 108.2 . .
C37 C29 C30 109.12(12) . .
C37 C29 C36 107.96(12) . .
C30 C29 C36 108.29(12) . .
C37 C29 P2 111.59(10) . .
C30 C29 P2 113.75(10) . .
C36 C29 P2 105.89(10) . .
C31 C30 C29 110.00(13) . .
C31 C30 H30A 109.7 . .
C29 C30 H30A 109.7 . .
C31 C30 H30B 109.7 . .
C29 C30 H30B 109.7 . .
H30A C30 H30B 108.2 . .
C32 C31 C38 109.39(14) . .
C32 C31 C30 109.90(13) . .
C38 C31 C30 109.72(13) . .
C32 C31 H31 109.3 . .
C38 C31 H31 109.3 . .
C30 C31 H31 109.3 . .
C31 C32 C33 109.46(13) . .
C31 C32 H32A 109.8 . .
C33 C32 H32A 109.8 . .
C31 C32 H32B 109.8 . .
C33 C32 H32B 109.8 . .
H32A C32 H32B 108.2 . .
C34 C33 C32 109.46(14) . .
C34 C33 C37 109.79(13) . .
C32 C33 C37 109.30(13) . .
C34 C33 H33 109.4 . .
C32 C33 H33 109.4 . .
C37 C33 H33 109.4 . .
C35 C34 C33 109.20(13) . .
C35 C34 H34A 109.8 . .
C33 C34 H34A 109.8 . .
C35 C34 H34B 109.8 . .
C33 C34 H34B 109.8 . .
H34A C34 H34B 108.3 . .
C34 C35 C38 110.12(14) . .
C34 C35 C36 109.03(13) . .
C38 C35 C36 109.94(13) . .
C34 C35 H35 109.2 . .
C38 C35 H35 109.2 . .
C36 C35 H35 109.2 . .
C35 C36 C29 110.47(12) . .
C35 C36 H36A 109.6 . .
C29 C36 H36A 109.6 . .
C35 C36 H36B 109.6 . .
C29 C36 H36B 109.6 . .
H36A C36 H36B 108.1 . .
C33 C37 C29 110.13(12) . .
C33 C37 H37A 109.6 . .
C29 C37 H37A 109.6 . .
C33 C37 H37B 109.6 . .
C29 C37 H37B 109.6 . .
H37A C37 H37B 108.1 . .
C35 C38 C31 109.13(13) . .
C35 C38 H38A 109.9 . .
C31 C38 H38A 109.9 . .
C35 C38 H38B 109.9 . .
C31 C38 H38B 109.9 . .
H38A C38 H38B 108.3 . .
C46 C39 C47 109.45(13) . .
C46 C39 C40 107.77(13) . .
C47 C39 C40 107.53(13) . .
C46 C39 P2 109.25(10) . .
C47 C39 P2 115.15(11) . .
C40 C39 P2 107.42(10) . .
C41 C40 C39 110.76(13) . .
C41 C40 H40A 109.5 . .
C39 C40 H40A 109.5 . .
C41 C40 H40B 109.5 . .
C39 C40 H40B 109.5 . .
H40A C40 H40B 108.1 . .
C48 C41 C42 109.47(14) . .
C48 C41 C40 109.69(15) . .
C42 C41 C40 109.81(15) . .
C48 C41 H41 109.3 . .
C42 C41 H41 109.3 . .
C40 C41 H41 109.3 . .
C43 C42 C41 109.16(14) . .
C43 C42 H42A 109.8 . .
C41 C42 H42A 109.8 . .
C43 C42 H42B 109.8 . .
C41 C42 H42B 109.8 . .
H42A C42 H42B 108.3 . .
C44 C43 C42 109.25(15) . .
C44 C43 C47 109.18(14) . .
C42 C43 C47 110.44(14) . .
C44 C43 H43 109.3 . .
C42 C43 H43 109.3 . .
C47 C43 H43 109.3 . .
C43 C44 C45 109.80(14) . .
C43 C44 H44A 109.7 . .
C45 C44 H44A 109.7 . .
C43 C44 H44B 109.7 . .
C45 C44 H44B 109.7 . .
H44A C44 H44B 108.2 . .
C48 C45 C44 110.13(15) . .
C48 C45 C46 109.50(14) . .
C44 C45 C46 109.01(14) . .
C48 C45 H45 109.4 . .
C44 C45 H45 109.4 . .
C46 C45 H45 109.4 . .
C45 C46 C39 110.31(13) . .
C45 C46 H46A 109.6 . .
C39 C46 H46A 109.6 . .
C45 C46 H46B 109.6 . .
C39 C46 H46B 109.6 . .
H46A C46 H46B 108.1 . .
C43 C47 C39 109.99(13) . .
C43 C47 H47A 109.7 . .
C39 C47 H47A 109.7 . .
C43 C47 H47B 109.7 . .
C39 C47 H47B 109.7 . .
H47A C47 H47B 108.2 . .
C41 C48 C45 109.12(14) . .
C41 C48 H48A 109.9 . .
C45 C48 H48A 109.9 . .
C41 C48 H48B 109.9 . .
C45 C48 H48B 109.9 . .
H48A C48 H48B 108.3 . .
C50A C49A H49A 109.5 . .
C50A C49A H49B 109.5 . .
H49A C49A H49B 109.5 . .
C50A C49A H49C 109.5 . .
H49A C49A H49C 109.5 . .
H49B C49A H49C 109.5 . .
C49A C50A C51A 113.3(8) . .
C49A C50A H50A 108.9 . .
C51A C50A H50A 108.9 . .
C49A C50A H50B 108.9 . .
C51A C50A H50B 108.9 . .
H50A C50A H50B 107.7 . .
C50A C51A C52A 113.9(6) . .
C50A C51A H51A 108.8 . .
C52A C51A H51A 108.8 . .
C50A C51A H51B 108.8 . .
C52A C51A H51B 108.8 . .
H51A C51A H51B 107.7 . .
C53A C52A C51A 114.7(6) . .
C53A C52A H52A 108.6 . .
C51A C52A H52A 108.6 . .
C53A C52A H52B 108.6 . .
C51A C52A H52B 108.6 . .
H52A C52A H52B 107.6 . .
C52A C53A C54A 113.4(6) . .
C52A C53A H53A 108.9 . .
C54A C53A H53A 108.9 . .
C52A C53A H53B 108.9 . .
C54A C53A H53B 108.9 . .
H53A C53A H53B 107.7 . .
C53A C54A H54A 109.5 . .
C53A C54A H54B 109.5 . .
H54A C54A H54B 109.5 . .
C53A C54A H54C 109.5 . .
H54A C54A H54C 109.5 . .
H54B C54A H54C 109.5 . .
C50B C49B H49D 109.5 . .
C50B C49B H49E 109.5 . .
H49D C49B H49E 109.5 . .
C50B C49B H49F 109.5 . .
H49D C49B H49F 109.5 . .
H49E C49B H49F 109.5 . .
C49B C50B C51B 113.8(11) . .
C49B C50B H50C 108.8 . .
C51B C50B H50C 108.8 . .
C49B C50B H50D 108.8 . .
C51B C50B H50D 108.8 . .
H50C C50B H50D 107.7 . .
C50B C51B C52B 113.5(9) . .
C50B C51B H51C 108.9 . .
C52B C51B H51C 108.9 . .
C50B C51B H51D 108.9 . .
C52B C51B H51D 108.9 . .
H51C C51B H51D 107.7 . .
C51B C52B C53B 114.5(9) . .
C51B C52B H52C 108.6 . .
C53B C52B H52C 108.6 . .
C51B C52B H52D 108.6 . .
C53B C52B H52D 108.6 . .
H52C C52B H52D 107.6 . .
C54B C53B C52B 114.1(10) . .
C54B C53B H53C 108.7 . .
C52B C53B H53C 108.7 . .
C54B C53B H53D 108.7 . .
C52B C53B H53D 108.7 . .
H53C C53B H53D 107.6 . .
C53B C54B H54D 109.5 . .
C53B C54B H54E 109.5 . .
H54D C54B H54E 109.5 . .
C53B C54B H54F 109.5 . .
H54D C54B H54F 109.5 . .
H54E C54B H54F 109.5 . .
C56A C55A H55A 109.5 . .
C56A C55A H55B 109.5 . .
H55A C55A H55B 109.5 . .
C56A C55A H55C 109.5 . .
H55A C55A H55C 109.5 . .
H55B C55A H55C 109.5 . .
C57A C56A C55A 114.4(2) . .
C57A C56A H56A 108.7 . .
C55A C56A H56A 108.7 . .
C57A C56A H56B 108.7 . .
C55A C56A H56B 108.7 . .
H56A C56A H56B 107.6 . .
C56A C57A C57A 113.2(3) . 3_655
C56A C57A H57A 108.9 . .
C57A C57A H57A 108.9 3_655 .
C56A C57A H57B 108.9 . .
C57A C57A H57B 108.9 3_655 .
H57A C57A H57B 107.8 . .
C56B C55B H55D 109.5 . .
C56B C55B H55E 109.5 . .
H55D C55B H55E 109.5 . .
C56B C55B H55F 109.5 . .
H55D C55B H55F 109.5 . .
H55E C55B H55F 109.5 . .
C57B C56B C55B 112.8(10) . .
C57B C56B H56C 109.0 . .
C55B C56B H56C 109.0 . .
C57B C56B H56D 109.0 . .
C55B C56B H56D 109.0 . .
H56C C56B H56D 107.8 . .
C56B C57B C57B 102.0(13) . 3_655
C56B C57B H57C 111.4 . .
C57B C57B H57C 111.4 3_655 .
C56B C57B H57D 111.4 . .
C57B C57B H57D 111.4 3_655 .
H57C C57B H57D 109.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1 C1 2.0285(15) .
Ir1 P2 2.3018(4) .
Ir1 P1 2.3133(4) .
Ir1 Cl1 2.4884(3) .
Ir1 H1 1.570(9) .
P1 C7 1.8392(15) .
P1 C9 1.8648(15) .
P1 C19 1.8720(16) .
P2 C8 1.8381(15) .
P2 C29 1.8736(15) .
P2 C39 1.8793(15) .
C1 C6 1.415(2) .
C1 C2 1.415(2) .
C2 C3 1.394(2) .
C2 C7 1.509(2) .
C3 C4 1.386(2) .
C3 H3 0.9500 .
C4 C5 1.390(2) .
C4 H4 0.9500 .
C5 C6 1.393(2) .
C5 H5 0.9500 .
C6 C8 1.509(2) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C17 1.543(2) .
C9 C10 1.546(2) .
C9 C16 1.552(2) .
C10 C11 1.534(2) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 C18 1.533(2) .
C11 C12 1.537(2) .
C11 H11 1.0000 .
C12 C13 1.534(2) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C14 1.529(3) .
C13 C17 1.544(2) .
C13 H13 1.0000 .
C14 C15 1.533(3) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C18 1.529(2) .
C15 C16 1.532(2) .
C15 H15 1.0000 .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 C20 1.543(2) .
C19 C26 1.546(2) .
C19 C27 1.553(2) .
C20 C21 1.538(2) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 C22 1.530(3) .
C21 C28 1.532(2) .
C21 H21 1.0000 .
C22 C23 1.532(3) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24 1.533(3) .
C23 C27 1.536(2) .
C23 H23 1.0000 .
C24 C25 1.531(2) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 C28 1.532(2) .
C25 C26 1.533(2) .
C25 H25 1.0000 .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 C37 1.544(2) .
C29 C30 1.547(2) .
C29 C36 1.554(2) .
C30 C31 1.536(2) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 C32 1.533(2) .
C31 C38 1.534(2) .
C31 H31 1.0000 .
C32 C33 1.537(2) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 C34 1.536(2) .
C33 C37 1.540(2) .
C33 H33 1.0000 .
C34 C35 1.529(2) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 C38 1.530(2) .
C35 C36 1.533(2) .
C35 H35 1.0000 .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 C46 1.546(2) .
C39 C47 1.547(2) .
C39 C40 1.552(2) .
C40 C41 1.535(2) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 C48 1.528(3) .
C41 C42 1.529(3) .
C41 H41 1.0000 .
C42 C43 1.529(2) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 C44 1.528(3) .
C43 C47 1.541(2) .
C43 H43 1.0000 .
C44 C45 1.530(3) .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C45 C48 1.528(3) .
C45 C46 1.539(2) .
C45 H45 1.0000 .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C49A C50A 1.511(6) .
C49A H49A 0.9800 .
C49A H49B 0.9800 .
C49A H49C 0.9800 .
C50A C51A 1.527(6) .
C50A H50A 0.9900 .
C50A H50B 0.9900 .
C51A C52A 1.517(5) .
C51A H51A 0.9900 .
C51A H51B 0.9900 .
C52A C53A 1.533(7) .
C52A H52A 0.9900 .
C52A H52B 0.9900 .
C53A C54A 1.508(5) .
C53A H53A 0.9900 .
C53A H53B 0.9900 .
C54A H54A 0.9800 .
C54A H54B 0.9800 .
C54A H54C 0.9800 .
C49B C50B 1.510(8) .
C49B H49D 0.9800 .
C49B H49E 0.9800 .
C49B H49F 0.9800 .
C50B C51B 1.526(8) .
C50B H50C 0.9900 .
C50B H50D 0.9900 .
C51B C52B 1.520(7) .
C51B H51C 0.9900 .
C51B H51D 0.9900 .
C52B C53B 1.530(9) .
C52B H52C 0.9900 .
C52B H52D 0.9900 .
C53B C54B 1.504(7) .
C53B H53C 0.9900 .
C53B H53D 0.9900 .
C54B H54D 0.9800 .
C54B H54E 0.9800 .
C54B H54F 0.9800 .
C55A C56A 1.510(4) .
C55A H55A 0.9800 .
C55A H55B 0.9800 .
C55A H55C 0.9800 .
C56A C57A 1.494(4) .
C56A H56A 0.9900 .
C56A H56B 0.9900 .
C57A C57A 1.538(6) 3_655
C57A H57A 0.9900 .
C57A H57B 0.9900 .
C55B C56B 1.511(9) .
C55B H55D 0.9800 .
C55B H55E 0.9800 .
C55B H55F 0.9800 .
C56B C57B 1.493(9) .
C56B H56C 0.9900 .
C56B H56D 0.9900 .
C57B C57B 1.70(3) 3_655
C57B H57C 0.9900 .
C57B H57D 0.9900 .
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_4
C1 Ir1 P1 C7 -16.17(6) .
P2 Ir1 P1 C7 0.30(8) .
Cl1 Ir1 P1 C7 164.85(5) .
C1 Ir1 P1 C9 97.86(7) .
P2 Ir1 P1 C9 114.33(7) .
Cl1 Ir1 P1 C9 -81.12(5) .
C1 Ir1 P1 C19 -127.14(7) .
P2 Ir1 P1 C19 -110.67(7) .
Cl1 Ir1 P1 C19 53.88(5) .
C1 Ir1 P2 C8 -20.57(7) .
P1 Ir1 P2 C8 -37.07(8) .
Cl1 Ir1 P2 C8 158.36(5) .
C1 Ir1 P2 C29 -135.16(7) .
P1 Ir1 P2 C29 -151.66(7) .
Cl1 Ir1 P2 C29 43.77(6) .
C1 Ir1 P2 C39 90.61(7) .
P1 Ir1 P2 C39 74.11(8) .
Cl1 Ir1 P2 C39 -90.46(5) .
P2 Ir1 C1 C6 13.85(11) .
P1 Ir1 C1 C6 -170.33(12) .
Cl1 Ir1 C1 C6 -47(2) .
P2 Ir1 C1 C2 -166.49(12) .
P1 Ir1 C1 C2 9.33(11) .
Cl1 Ir1 C1 C2 133(2) .
C6 C1 C2 C3 1.2(2) .
Ir1 C1 C2 C3 -178.47(11) .
C6 C1 C2 C7 -176.22(13) .
Ir1 C1 C2 C7 4.11(18) .
C1 C2 C3 C4 -1.9(2) .
C7 C2 C3 C4 175.53(14) .
C2 C3 C4 C5 0.7(2) .
C3 C4 C5 C6 1.1(3) .
C4 C5 C6 C1 -1.7(2) .
C4 C5 C6 C8 177.18(15) .
C2 C1 C6 C5 0.6(2) .
Ir1 C1 C6 C5 -179.73(12) .
C2 C1 C6 C8 -178.35(13) .
Ir1 C1 C6 C8 1.33(19) .
C3 C2 C7 P1 163.55(12) .
C1 C2 C7 P1 -18.98(17) .
C9 P1 C7 C2 -99.78(11) .
C19 P1 C7 C2 140.95(10) .
Ir1 P1 C7 C2 22.31(11) .
C5 C6 C8 P2 160.68(12) .
C1 C6 C8 P2 -20.37(17) .
C29 P2 C8 C6 151.81(10) .
C39 P2 C8 C6 -89.29(11) .
Ir1 P2 C8 C6 26.55(11) .
C7 P1 C9 C17 -69.00(12) .
C19 P1 C9 C17 43.68(13) .
Ir1 P1 C9 C17 179.01(9) .
C7 P1 C9 C10 167.31(10) .
C19 P1 C9 C10 -80.00(12) .
Ir1 P1 C9 C10 55.33(11) .
C7 P1 C9 C16 50.42(11) .
C19 P1 C9 C16 163.10(10) .
Ir1 P1 C9 C16 -61.56(11) .
C17 C9 C10 C11 58.70(17) .
C16 C9 C10 C11 -58.95(16) .
P1 C9 C10 C11 -174.48(11) .
C9 C10 C11 C18 60.64(17) .
C9 C10 C11 C12 -59.51(17) .
C18 C11 C12 C13 -59.62(17) .
C10 C11 C12 C13 60.53(18) .
C11 C12 C13 C14 59.73(18) .
C11 C12 C13 C17 -60.93(18) .
C12 C13 C14 C15 -59.77(17) .
C17 C13 C14 C15 60.42(18) .
C13 C14 C15 C18 60.03(17) .
C13 C14 C15 C16 -60.43(18) .
C18 C15 C16 C9 -59.56(18) .
C14 C15 C16 C9 60.86(17) .
C17 C9 C16 C15 -59.91(16) .
C10 C9 C16 C15 58.41(16) .
P1 C9 C16 C15 176.46(11) .
C10 C9 C17 C13 -58.90(17) .
C16 C9 C17 C13 58.79(16) .
P1 C9 C17 C13 177.03(11) .
C14 C13 C17 C9 -60.13(18) .
C12 C13 C17 C9 60.37(18) .
C16 C15 C18 C11 59.84(19) .
C14 C15 C18 C11 -60.06(18) .
C10 C11 C18 C15 -60.30(18) .
C12 C11 C18 C15 59.78(17) .
C7 P1 C19 C20 164.82(10) .
C9 P1 C19 C20 51.11(12) .
Ir1 P1 C19 C20 -85.38(10) .
C7 P1 C19 C26 40.65(12) .
C9 P1 C19 C26 -73.06(12) .
Ir1 P1 C19 C26 150.45(9) .
C7 P1 C19 C27 -78.06(11) .
C9 P1 C19 C27 168.23(10) .
Ir1 P1 C19 C27 31.74(11) .
C26 C19 C20 C21 -59.04(16) .
C27 C19 C20 C21 58.36(16) .
P1 C19 C20 C21 173.35(11) .
C19 C20 C21 C22 -59.89(17) .
C19 C20 C21 C28 60.10(17) .
C28 C21 C22 C23 -59.53(19) .
C20 C21 C22 C23 60.59(18) .
C21 C22 C23 C24 59.15(18) .
C21 C22 C23 C27 -60.60(19) .
C22 C23 C24 C25 -59.11(18) .
C27 C23 C24 C25 60.33(18) .
C23 C24 C25 C28 59.77(18) .
C23 C24 C25 C26 -60.87(18) .
C24 C25 C26 C19 60.55(17) .
C28 C25 C26 C19 -59.84(17) .
C20 C19 C26 C25 58.88(16) .
C27 C19 C26 C25 -58.51(16) .
P1 C19 C26 C25 -175.21(10) .
C22 C23 C27 C19 60.41(18) .
C24 C23 C27 C19 -59.84(18) .
C20 C19 C27 C23 -59.10(17) .
C26 C19 C27 C23 58.42(17) .
P1 C19 C27 C23 -178.61(11) .
C24 C25 C28 C21 -60.70(17) .
C26 C25 C28 C21 59.79(18) .
C22 C21 C28 C25 60.42(18) .
C20 C21 C28 C25 -59.74(18) .
C8 P2 C29 C37 163.64(10) .
C39 P2 C29 C37 50.25(12) .
Ir1 P2 C29 C37 -83.27(11) .
C8 P2 C29 C30 39.66(12) .
C39 P2 C29 C30 -73.73(12) .
Ir1 P2 C29 C30 152.75(9) .
C8 P2 C29 C36 -79.14(11) .
C39 P2 C29 C36 167.47(9) .
Ir1 P2 C29 C36 33.95(11) .
C37 C29 C30 C31 58.41(16) .
C36 C29 C30 C31 -58.87(16) .
P2 C29 C30 C31 -176.28(10) .
C29 C30 C31 C32 -59.50(16) .
C29 C30 C31 C38 60.82(17) .
C38 C31 C32 C33 -60.28(17) .
C30 C31 C32 C33 60.24(17) .
C31 C32 C33 C34 60.02(17) .
C31 C32 C33 C37 -60.26(17) .
C32 C33 C34 C35 -59.55(17) .
C37 C33 C34 C35 60.42(17) .
C33 C34 C35 C38 59.97(17) .
C33 C34 C35 C36 -60.73(17) .
C34 C35 C36 C29 61.18(16) .
C38 C35 C36 C29 -59.63(17) .
C37 C29 C36 C35 -59.61(16) .
C30 C29 C36 C35 58.41(16) .
P2 C29 C36 C35 -179.24(11) .
C34 C33 C37 C29 -60.04(16) .
C32 C33 C37 C29 60.03(16) .
C30 C29 C37 C33 -58.87(16) .
C36 C29 C37 C33 58.62(15) .
P2 C29 C37 C33 174.57(10) .
C34 C35 C38 C31 -60.24(17) .
C36 C35 C38 C31 59.91(17) .
C32 C31 C38 C35 60.10(17) .
C30 C31 C38 C35 -60.53(17) .
C8 P2 C39 C46 164.70(10) .
C29 P2 C39 C46 -82.05(12) .
Ir1 P2 C39 C46 55.47(11) .
C8 P2 C39 C47 -71.69(12) .
C29 P2 C39 C47 41.57(13) .
Ir1 P2 C39 C47 179.09(10) .
C8 P2 C39 C40 48.05(12) .
C29 P2 C39 C40 161.31(10) .
Ir1 P2 C39 C40 -61.17(11) .
C46 C39 C40 C41 58.41(17) .
C47 C39 C40 C41 -59.50(17) .
P2 C39 C40 C41 176.02(12) .
C39 C40 C41 C48 -59.96(18) .
C39 C40 C41 C42 60.38(18) .
C48 C41 C42 C43 61.38(18) .
C40 C41 C42 C43 -59.10(19) .
C41 C42 C43 C44 -60.62(18) .
C41 C42 C43 C47 59.48(19) .
C42 C43 C44 C45 59.37(18) .
C47 C43 C44 C45 -61.50(18) .
C43 C44 C45 C48 -58.89(18) .
C43 C44 C45 C46 61.26(18) .
C48 C45 C46 C39 61.07(18) .
C44 C45 C46 C39 -59.47(18) .
C47 C39 C46 C45 57.86(17) .
C40 C39 C46 C45 -58.80(17) .
P2 C39 C46 C45 -175.22(11) .
C44 C43 C47 C39 59.69(17) .
C42 C43 C47 C39 -60.45(18) .
C46 C39 C47 C43 -57.80(17) .
C40 C39 C47 C43 59.01(17) .
P2 C39 C47 C43 178.69(11) .
C42 C41 C48 C45 -60.34(18) .
C40 C41 C48 C45 60.21(18) .
C44 C45 C48 C41 59.09(18) .
C46 C45 C48 C41 -60.77(18) .
C49A C50A C51A C52A 175(2) .
C50A C51A C52A C53A -174.4(12) .
C51A C52A C53A C54A -56.1(13) .
C49B C50B C51B C52B 177(4) .
C50B C51B C52B C53B 168(2) .
C51B C52B C53B C54B 61(2) .
C55A C56A C57A C57A -177.9(3) 3_655
C55B C56B C57B C57B -178.5(14) 3_655
