#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:45:54 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179763 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/59/7005930.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_7005930
loop_
_publ_author_name
'Gong, Lei'
'Wu, Liqiong'
'Lin, Yumei'
'Zhang, Hong'
'Yang, Fangzu'
'Wen, Tingbin'
'Xia, Haiping'
_publ_section_title
;
 Synthesis and characterization of a bimetallic iridium complex with a
 ten sp2-carbon chain bridge
;
_journal_issue                   37
_journal_name_full               'Dalton Transactions'
_journal_page_first              4122
_journal_paper_doi               10.1039/b706900f
_journal_year                    2007
_chemical_formula_moiety         'C47 H72 Cl2 P3 O Ir, C4H10O'
_chemical_formula_sum            'C51 H82 Cl2 Ir O2 P3'
_chemical_formula_weight         1083.18
_chemical_name_systematic
;
?
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 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                 106.765(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.421(4)
_cell_length_b                   14.267(3)
_cell_length_c                   18.226(3)
_cell_measurement_reflns_used    8087
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      0
_cell_volume                     5333.4(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0669
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20742
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    2.729
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.793468
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2240
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.955
_refine_diff_density_min         -0.975
_refine_diff_density_rms         0.084
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.020(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         9151
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0350
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0058P)²+8.3517P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0897
_refine_ls_wR_factor_ref         0.0926
_reflns_number_gt                8087
_reflns_number_total             9151
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b706900f.txt
_cod_data_source_block           complex3
_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.

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' 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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        5333.5(17)
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               7005930
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, 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
Ir Ir 0.331330(13) 0.249460(5) 0.205840(14) 0.02900(2) Uani 1 1 d . . .
P1 P 0.25483(3) 0.36694(4) 0.20075(3) 0.03942(17) Uani 1 1 d . . .
P2 P 0.41505(3) 0.14127(4) 0.21233(3) 0.03535(17) Uani 1 1 d . . .
P3 P 0.18207(3) 0.02365(4) 0.09407(3) 0.02760(14) Uani 1 1 d . . .
Cl1 Cl 0.40778(3) 0.38058(4) 0.21553(3) 0.04072(16) Uani 1 1 d . . .
Cl2 Cl 0.35322(3) 0.24384(4) 0.34716(3) 0.03922(18) Uani 1 1 d . . .
O1 O 0.23445(8) 0.15102(11) -0.01100(8) 0.0440(5) Uani 1 1 d . . .
C1 C 0.26625(9) 0.14866(13) 0.18958(10) 0.0233(5) Uani 1 1 d . . .
H1A H 0.2554 0.1215 0.2313 0.028 Uiso 1 1 calc R . .
C2 C 0.23733(9) 0.11912(15) 0.11737(10) 0.0277(6) Uani 1 1 d . . .
C3 C 0.25671(10) 0.16800(15) 0.05764(11) 0.0301(6) Uani 1 1 d . . .
C4 C 0.30715(12) 0.24305(12) 0.08784(13) 0.0259(6) Uani 1 1 d . . .
C5 C 0.32718(12) 0.2912(2) 0.03943(13) 0.0432(7) Uani 1 1 d . . .
H5A H 0.3104 0.2792 -0.0133 0.052 Uiso 1 1 calc R . .
H5B H 0.3586 0.3384 0.0568 0.052 Uiso 1 1 calc R . .
C111 C 0.28012(14) 0.45366(18) 0.27729(15) 0.0550(9) Uani 1 1 d . . .
H11E H 0.2884 0.4208 0.3264 0.066 Uiso 1 1 calc R . .
H11I H 0.3217 0.4806 0.2752 0.066 Uiso 1 1 calc R . .
C112 C 0.23398(18) 0.5330(2) 0.2771(2) 0.0889(13) Uani 1 1 d . . .
H11A H 0.2212 0.5617 0.2261 0.107 Uiso 1 1 calc R . .
H11B H 0.1945 0.5075 0.2866 0.107 Uiso 1 1 calc R . .
C113 C 0.26059(19) 0.6060(2) 0.3339(2) 0.0937(14) Uani 1 1 d D . .
H11C H 0.3021 0.6282 0.3279 0.112 Uiso 1 1 calc R . .
H11D H 0.2690 0.5796 0.3855 0.112 Uiso 1 1 calc R . .
C114 C 0.21238(17) 0.6902(3) 0.3246(2) 0.0852(13) Uani 1 1 d D . .
H11F H 0.2326 0.7397 0.3600 0.128 Uiso 1 1 calc R . .
H11G H 0.1729 0.6696 0.3356 0.128 Uiso 1 1 calc R . .
H11H H 0.2017 0.7137 0.2725 0.128 Uiso 1 1 calc R . .
C121 C 0.17484(12) 0.3316(2) 0.20486(14) 0.0515(8) Uani 1 1 d . . .
H12E H 0.1462 0.3865 0.1942 0.062 Uiso 1 1 calc R . .
H12I H 0.1573 0.2859 0.1639 0.062 Uiso 1 1 calc R . .
C122 C 0.17201(14) 0.2893(3) 0.27942(16) 0.0608(9) Uani 1 1 d . . .
H12C H 0.1887 0.3347 0.3208 0.073 Uiso 1 1 calc R . .
H12D H 0.2002 0.2338 0.2906 0.073 Uiso 1 1 calc R . .
C123 C 0.1021(2) 0.2611(3) 0.2770(2) 0.0897(17) Uani 1 1 d . . .
H12A H 0.0729 0.3148 0.2602 0.108 Uiso 1 1 calc R . .
H12B H 0.0872 0.2104 0.2397 0.108 Uiso 1 1 calc R . .
C124 C 0.09848(19) 0.2293(2) 0.3538(2) 0.0708(12) Uani 1 1 d . . .
H12F H 0.0541 0.2106 0.3501 0.106 Uiso 1 1 calc R . .
H12G H 0.1115 0.2802 0.3903 0.106 Uiso 1 1 calc R . .
H12H H 0.1275 0.1764 0.3707 0.106 Uiso 1 1 calc R . .
C131 C 0.23919(14) 0.4414(2) 0.11437(15) 0.0581(9) Uani 1 1 d . . .
H13A H 0.2325 0.5059 0.1290 0.070 Uiso 1 1 calc R . .
H13B H 0.2783 0.4411 0.0968 0.070 Uiso 1 1 calc R . .
C132 C 0.18256(15) 0.4142(3) 0.04883(17) 0.0830(12) Uani 1 1 d . . .
H13E H 0.1435 0.4089 0.0663 0.100 Uiso 1 1 calc R . .
H13F H 0.1908 0.3529 0.0293 0.100 Uiso 1 1 calc R . .
C133 C 0.17098(16) 0.4865(2) -0.01497(18) 0.0783(12) Uani 1 1 d D . .
H13C H 0.1648 0.5481 0.0055 0.094 Uiso 1 1 calc R . .
H13D H 0.2096 0.4899 -0.0333 0.094 Uiso 1 1 calc R . .
C134 C 0.11191(17) 0.4633(3) -0.0818(2) 0.0925(14) Uani 1 1 d D . .
H13G H 0.1059 0.5118 -0.1206 0.139 Uiso 1 1 calc R . .
H13H H 0.0735 0.4599 -0.0640 0.139 Uiso 1 1 calc R . .
H13I H 0.1186 0.4035 -0.1037 0.139 Uiso 1 1 calc R . .
C211 C 0.39387(11) 0.04917(17) 0.13952(12) 0.0397(7) Uani 1 1 d . . .
H21E H 0.3572 0.0135 0.1472 0.048 Uiso 1 1 calc R . .
H21F H 0.3786 0.0793 0.0892 0.048 Uiso 1 1 calc R . .
C212 C 0.44697(12) -0.01920(18) 0.13746(14) 0.0479(8) Uani 1 1 d . . .
H21A H 0.4631 -0.0500 0.1875 0.057 Uiso 1 1 calc R . .
H21B H 0.4834 0.0148 0.1274 0.057 Uiso 1 1 calc R . .
C213 C 0.42215(13) -0.0929(2) 0.07577(15) 0.0565(9) Uani 1 1 d . . .
H21C H 0.3886 -0.1304 0.0890 0.068 Uiso 1 1 calc R . .
H21D H 0.4015 -0.0612 0.0271 0.068 Uiso 1 1 calc R . .
C214 C 0.47388(15) -0.1575(2) 0.06485(18) 0.0784(11) Uani 1 1 d . . .
H21G H 0.4545 -0.2020 0.0245 0.118 Uiso 1 1 calc R . .
H21H H 0.4936 -0.1910 0.1122 0.118 Uiso 1 1 calc R . .
H21I H 0.5070 -0.1213 0.0508 0.118 Uiso 1 1 calc R . .
C221 C 0.49267(11) 0.1875(2) 0.20550(14) 0.0499(8) Uani 1 1 d . . .
H22C H 0.5064 0.2385 0.2426 0.060 Uiso 1 1 calc R . .
H22D H 0.5256 0.1379 0.2200 0.060 Uiso 1 1 calc R . .
C222 C 0.49139(14) 0.2237(2) 0.12717(19) 0.0622(9) Uani 1 1 d . . .
H22A H 0.4659 0.1803 0.0883 0.075 Uiso 1 1 calc R . .
H22B H 0.4690 0.2844 0.1190 0.075 Uiso 1 1 calc R . .
C223 C 0.55688(18) 0.2355(2) 0.1156(2) 0.0755(13) Uani 1 1 d D . .
H22J H 0.5845 0.2696 0.1598 0.091 Uiso 1 1 calc R . .
H22K H 0.5521 0.2750 0.0703 0.091 Uiso 1 1 calc R . .
C224 C 0.59201(17) 0.1481(2) 0.1055(2) 0.0871(13) Uani 1 1 d D . .
H22L H 0.6338 0.1644 0.0983 0.131 Uiso 1 1 calc R . .
H22M H 0.5662 0.1142 0.0610 0.131 Uiso 1 1 calc R . .
H22N H 0.5989 0.1090 0.1507 0.131 Uiso 1 1 calc R . .
C231 C 0.44302(11) 0.07468(17) 0.30208(12) 0.0406(7) Uani 1 1 d . . .
H23A H 0.4818 0.0389 0.3010 0.049 Uiso 1 1 calc R . .
H23B H 0.4564 0.1194 0.3445 0.049 Uiso 1 1 calc R . .
C232 C 0.39461(12) 0.00786(19) 0.31901(13) 0.0469(8) Uani 1 1 d . . .
H23H H 0.3588 0.0438 0.3286 0.056 Uiso 1 1 calc R . .
H23I H 0.3763 -0.0318 0.2740 0.056 Uiso 1 1 calc R . .
C233 C 0.42457(13) -0.0531(2) 0.38681(15) 0.0649(10) Uani 1 1 d . . .
H23F H 0.4449 -0.0132 0.4310 0.078 Uiso 1 1 calc R . .
H23G H 0.4590 -0.0911 0.3760 0.078 Uiso 1 1 calc R . .
C234 C 0.37587(15) -0.1176(2) 0.40715(16) 0.0769(11) Uani 1 1 d . . .
H23C H 0.3978 -0.1544 0.4519 0.115 Uiso 1 1 calc R . .
H23D H 0.3569 -0.1591 0.3644 0.115 Uiso 1 1 calc R . .
H23E H 0.3417 -0.0804 0.4182 0.115 Uiso 1 1 calc R . .
C311 C 0.10924(10) 0.05676(16) 0.02048(11) 0.0327(6) Uani 1 1 d . . .
C312 C 0.09094(11) 0.14798(18) 0.01052(12) 0.0437(7) Uani 1 1 d . . .
H31C H 0.1165 0.1951 0.0410 0.052 Uiso 1 1 calc R . .
C313 C 0.03380(13) 0.1704(2) -0.04553(14) 0.0619(9) Uani 1 1 d . . .
H31E H 0.0208 0.2335 -0.0527 0.074 Uiso 1 1 calc R . .
C314 C -0.00331(12) 0.1046(2) -0.08972(14) 0.0653(10) Uani 1 1 d . . .
H31D H -0.0423 0.1209 -0.1269 0.078 Uiso 1 1 calc R . .
C315 C 0.01642(12) 0.0141(2) -0.07974(15) 0.0658(10) Uani 1 1 d . . .
H31B H -0.0086 -0.0322 -0.1118 0.079 Uiso 1 1 calc R . .
C316 C 0.07174(11) -0.01181(19) -0.02436(12) 0.0459(8) Uani 1 1 d . . .
H31A H 0.0839 -0.0752 -0.0171 0.055 Uiso 1 1 calc R . .
C321 C 0.21643(9) -0.07508(16) 0.05803(11) 0.0315(6) Uani 1 1 d . . .
C322 C 0.22242(12) -0.16221(18) 0.09221(14) 0.0478(8) Uani 1 1 d . . .
H32E H 0.2079 -0.1719 0.1356 0.057 Uiso 1 1 calc R . .
C323 C 0.24968(18) -0.23470(18) 0.0624(2) 0.0606(11) Uani 1 1 d . . .
H32C H 0.2563 -0.2929 0.0877 0.073 Uiso 1 1 calc R . .
C324 C 0.26723(13) -0.2235(2) -0.00296(17) 0.0559(8) Uani 1 1 d . . .
H32B H 0.2845 -0.2742 -0.0237 0.067 Uiso 1 1 calc R . .
C325 C 0.25961(12) -0.13857(19) -0.03823(14) 0.0534(8) Uani 1 1 d . . .
H32A H 0.2715 -0.1306 -0.0836 0.064 Uiso 1 1 calc R . .
C326 C 0.23469(11) -0.06460(18) -0.00791(13) 0.0432(7) Uani 1 1 d . . .
H32D H 0.2300 -0.0060 -0.0324 0.052 Uiso 1 1 calc R . .
C331 C 0.16017(10) -0.01203(15) 0.17787(10) 0.0297(6) Uani 1 1 d . . .
C332 C 0.20800(11) -0.04405(16) 0.24231(11) 0.0352(6) Uani 1 1 d . . .
H33A H 0.2519 -0.0460 0.2423 0.042 Uiso 1 1 calc R . .
C333 C 0.19094(12) -0.07255(17) 0.30533(12) 0.0436(7) Uani 1 1 d . . .
H33D H 0.2233 -0.0936 0.3489 0.052 Uiso 1 1 calc R . .
C334 C 0.12750(12) -0.07088(19) 0.30577(13) 0.0507(8) Uani 1 1 d . . .
H33B H 0.1162 -0.0916 0.3492 0.061 Uiso 1 1 calc R . .
C335 C 0.07997(11) -0.03892(19) 0.24265(14) 0.0505(8) Uani 1 1 d . . .
H33C H 0.0363 -0.0361 0.2435 0.061 Uiso 1 1 calc R . .
C336 C 0.09621(11) -0.01131(17) 0.17872(12) 0.0390(7) Uani 1 1 d . . .
H33E H 0.0634 0.0083 0.1350 0.047 Uiso 1 1 calc R . .
O2 O 0.38842(11) -0.36345(17) 0.12044(12) 0.0827(8) Uani 1 1 d . . .
C21B C 0.39657(19) -0.2833(3) 0.2338(2) 0.0856(13) Uani 1 1 d . . .
H21J H 0.4233 -0.2767 0.2865 0.128 Uiso 1 1 calc R . .
H21K H 0.3529 -0.3022 0.2330 0.128 Uiso 1 1 calc R . .
H21L H 0.3947 -0.2237 0.2076 0.128 Uiso 1 1 calc R . .
C21A C 0.4247(2) -0.3534(3) 0.1957(2) 0.0945(15) Uani 1 1 d . . .
H21M H 0.4693 -0.3352 0.1980 0.113 Uiso 1 1 calc R . .
H21N H 0.4267 -0.4136 0.2223 0.113 Uiso 1 1 calc R . .
C22B C 0.37306(16) -0.4452(3) 0.00292(19) 0.0836(12) Uani 1 1 d . . .
H22E H 0.3933 -0.4890 -0.0240 0.125 Uiso 1 1 calc R . .
H22F H 0.3642 -0.3867 -0.0253 0.125 Uiso 1 1 calc R . .
H22G H 0.3325 -0.4715 0.0073 0.125 Uiso 1 1 calc R . .
C22A C 0.41643(16) -0.4280(2) 0.0784(2) 0.0789(11) Uani 1 1 d . . .
H22H H 0.4259 -0.4874 0.1065 0.095 Uiso 1 1 calc R . .
H22I H 0.4576 -0.4025 0.0739 0.095 Uiso 1 1 calc R . .
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'
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
_geom_angle_publ_flag
C1 Ir C4 81.75(8) . . ?
C1 Ir P1 93.46(6) . . ?
C4 Ir P1 91.62(6) . . ?
C1 Ir P2 91.43(6) . . ?
C4 Ir P2 88.96(7) . . ?
P1 Ir P2 175.12(2) . . ?
C1 Ir Cl1 175.21(5) . . ?
C4 Ir Cl1 94.03(6) . . ?
P1 Ir Cl1 84.36(3) . . ?
P2 Ir Cl1 90.76(3) . . ?
C1 Ir Cl2 92.65(6) . . ?
C4 Ir Cl2 174.39(6) . . ?
P1 Ir Cl2 89.12(2) . . ?
P2 Ir Cl2 90.78(2) . . ?
Cl1 Ir Cl2 91.57(2) . . ?
C121 P1 C111 103.49(13) . . ?
C121 P1 C131 104.75(12) . . ?
C111 P1 C131 101.67(13) . . ?
C121 P1 Ir 117.52(9) . . ?
C111 P1 Ir 114.03(9) . . ?
C131 P1 Ir 113.61(10) . . ?
C221 P2 C211 104.48(12) . . ?
C221 P2 C231 100.25(11) . . ?
C211 P2 C231 102.92(11) . . ?
C221 P2 Ir 117.22(10) . . ?
C211 P2 Ir 114.24(7) . . ?
C231 P2 Ir 115.73(8) . . ?
C2 P3 C331 109.51(9) . . ?
C2 P3 C321 111.94(10) . . ?
C331 P3 C321 108.87(10) . . ?
C2 P3 C311 110.58(10) . . ?
C331 P3 C311 108.95(10) . . ?
C321 P3 C311 106.92(9) . . ?
C2 C1 Ir 118.78(15) . . ?
C1 C2 C3 115.55(18) . . ?
C1 C2 P3 124.05(16) . . ?
C3 C2 P3 120.34(13) . . ?
O1 C3 C2 123.97(19) . . ?
O1 C3 C4 122.6(2) . . ?
C2 C3 C4 113.42(16) . . ?
C5 C4 C3 118.3(2) . . ?
C5 C4 Ir 131.19(17) . . ?
C3 C4 Ir 110.48(15) . . ?
C112 C111 P1 117.33(19) . . ?
C113 C112 C111 114.4(3) . . ?
C112 C113 C114 111.1(3) . . ?
C122 C121 P1 115.78(17) . . ?
C121 C122 C123 111.8(2) . . ?
C124 C123 C122 111.4(3) . . ?
C132 C131 P1 116.1(2) . . ?
C131 C132 C133 110.7(3) . . ?
C134 C133 C132 112.4(3) . . ?
C212 C211 P2 116.87(15) . . ?
C211 C212 C213 111.16(19) . . ?
C214 C213 C212 114.2(2) . . ?
C222 C221 P2 114.79(17) . . ?
C223 C222 C221 114.3(2) . . ?
C222 C223 C224 116.9(3) . . ?
C232 C231 P2 116.32(14) . . ?
C233 C232 C231 112.4(2) . . ?
C232 C233 C234 113.2(2) . . ?
C312 C311 C316 120.42(19) . . ?
C312 C311 P3 120.39(16) . . ?
C316 C311 P3 119.18(18) . . ?
C311 C312 C313 118.7(2) . . ?
C314 C313 C312 121.8(3) . . ?
C313 C314 C315 118.7(2) . . ?
C314 C315 C316 121.8(3) . . ?
C315 C316 C311 118.7(3) . . ?
C326 C321 C322 118.7(2) . . ?
C326 C321 P3 118.91(17) . . ?
C322 C321 P3 122.35(18) . . ?
C323 C322 C321 119.6(3) . . ?
C324 C323 C322 121.0(3) . . ?
C323 C324 C325 119.6(3) . . ?
C324 C325 C326 120.3(3) . . ?
C325 C326 C321 120.8(2) . . ?
C336 C331 C332 119.1(2) . . ?
C336 C331 P3 120.87(15) . . ?
C332 C331 P3 120.04(17) . . ?
C333 C332 C331 119.8(2) . . ?
C334 C333 C332 120.7(2) . . ?
C333 C334 C335 120.0(2) . . ?
C336 C335 C334 120.0(2) . . ?
C335 C336 C331 120.47(19) . . ?
C21A O2 C22A 113.3(3) . . ?
O2 C21A C21B 110.9(3) . . ?
O2 C22A C22B 111.4(3) . . ?
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
Ir C1 1.9650(19) . ?
Ir C4 2.064(2) . ?
Ir P1 2.3271(7) . ?
Ir P2 2.3432(7) . ?
Ir Cl1 2.4588(7) . ?
Ir Cl2 2.4827(8) . ?
P1 C121 1.808(3) . ?
P1 C111 1.826(3) . ?
P1 C131 1.848(3) . ?
P2 C221 1.826(3) . ?
P2 C211 1.829(2) . ?
P2 C231 1.836(2) . ?
P3 C2 1.774(2) . ?
P3 C331 1.796(2) . ?
P3 C321 1.799(2) . ?
P3 C311 1.8025(19) . ?
O1 C3 1.228(2) . ?
C1 C2 1.350(2) . ?
C2 C3 1.451(3) . ?
C3 C4 1.508(3) . ?
C4 C5 1.285(4) . ?
C111 C112 1.502(4) . ?
C112 C113 1.463(4) . ?
C113 C114 1.561(5) . ?
C121 C122 1.504(4) . ?
C122 C123 1.540(6) . ?
C123 C124 1.493(6) . ?
C131 C132 1.488(4) . ?
C132 C133 1.520(5) . ?
C133 C134 1.518(4) . ?
C211 C212 1.507(3) . ?
C212 C213 1.519(4) . ?
C213 C214 1.498(4) . ?
C221 C222 1.511(4) . ?
C222 C223 1.487(5) . ?
C223 C224 1.495(5) . ?
C231 C232 1.505(4) . ?
C232 C233 1.496(4) . ?
C233 C234 1.515(5) . ?
C311 C312 1.356(3) . ?
C311 C316 1.375(3) . ?
C312 C313 1.387(3) . ?
C313 C314 1.339(4) . ?
C314 C315 1.355(5) . ?
C315 C316 1.367(3) . ?
C321 C326 1.375(3) . ?
C321 C322 1.380(3) . ?
C322 C323 1.374(4) . ?
C323 C324 1.359(5) . ?
C324 C325 1.359(4) . ?
C325 C326 1.369(4) . ?
C331 C336 1.375(3) . ?
C331 C332 1.394(3) . ?
C332 C333 1.364(3) . ?
C333 C334 1.362(4) . ?
C334 C335 1.376(3) . ?
C335 C336 1.367(4) . ?
O2 C21A 1.376(4) . ?
O2 C22A 1.436(4) . ?
C21B C21A 1.446(6) . ?
C22B C22A 1.442(4) . ?
