#------------------------------------------------------------------------------
#$Date: 2020-02-28 02:23:35 +0200 (Fri, 28 Feb 2020) $
#$Revision: 248502 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/79/4037970.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_4037970
loop_
_publ_author_name
'Tendyck, Jonas C.'
'Klöcker, Hans'
'Schürmann, Lina'
'Würthwein, Ernst-Ulrich'
'Hepp, Alexander'
'Layh, Marcus'
'Uhl, Werner'
_publ_section_title
;
 Aspects of phosphaallene chemistry - heat induced formation of
 1,2-dihydrophosphetes by intramolecular nucleophilic aromatic
 substitution and photochemical generation of tricyclic phosphiranes.
;
_journal_name_full               'The Journal of organic chemistry'
_journal_paper_doi               10.1021/acs.joc.9b03056
_journal_year                    2020
_chemical_formula_sum            'C38 H51 Cl3 Ir P'
_chemical_formula_weight         837.30
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 100.2300(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   40.065(2)
_cell_length_b                   9.2931(4)
_cell_length_c                   21.2408(8)
_cell_measurement_reflns_used    9456
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.897
_cell_measurement_theta_min      2.252
_cell_volume                     7782.8(6)
_computing_cell_refinement       'Bruker SAINT+'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0897
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10597
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.814
_diffrn_reflns_theta_min         2.066
_diffrn_source                   microsource
_exptl_absorpt_coefficient_mu    3.702
_exptl_absorpt_correction_T_max  0.7787
_exptl_absorpt_correction_T_min  0.6108
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'TWINABS 2012/1'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_description       block
_exptl_crystal_F_000             3376
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.050
_platon_squeeze_details
;
The unit cell contains 6 molecules of benzene which have
been treated as a diffuse contribution to the overall scattering
without specific atom positions by SQUEEZE/PLATON
;
_refine_diff_density_max         2.514
_refine_diff_density_min         -1.290
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         10042
_refine_ls_number_restraints     467
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0423
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0550P)²+6.0266P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0978
_refine_ls_wR_factor_ref         0.1018
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7887
_reflns_number_total             10042
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jo9b03056_si_001.cif
_cod_data_source_block           platon_sq
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4037970
_shelx_shelxl_version_number     2014/7
_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_min   0.607
_shelx_estimated_absorpt_t_max   0.837
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_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'
'-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_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
C1 C 0.09330(11) 0.1856(4) 0.23399(19) 0.0226(9) Uani 1 1 d . . . . .
C2 C 0.06759(12) 0.2607(4) 0.2001(2) 0.0281(10) Uani 1 1 d . . . . .
H2 H 0.0556 0.3202 0.2248 0.034 Uiso 1 1 calc R U . A 1
C31 C 0.0546(4) 0.2656(14) 0.1282(10) 0.0290(14) Uani 0.486(7) 1 d D . P B 1
C32 C 0.0809(2) 0.2279(11) 0.0859(4) 0.035(3) Uani 0.486(7) 1 d D U P B 1
H32A H 0.0916 0.1354 0.0996 0.042 Uiso 0.486(7) 1 calc R U P B 1
H32B H 0.0983 0.3031 0.0902 0.042 Uiso 0.486(7) 1 calc R U P B 1
H32C H 0.0696 0.2211 0.0412 0.042 Uiso 0.486(7) 1 calc R U P B 1
C33 C 0.0248(3) 0.1640(11) 0.1138(5) 0.041(3) Uani 0.486(7) 1 d D U P B 1
H33A H 0.0321 0.0664 0.1272 0.049 Uiso 0.486(7) 1 calc R U P B 1
H33B H 0.0158 0.1646 0.0678 0.049 Uiso 0.486(7) 1 calc R U P B 1
H33C H 0.0070 0.1951 0.1372 0.049 Uiso 0.486(7) 1 calc R U P B 1
C34 C 0.0420(3) 0.4182(10) 0.1102(5) 0.035(3) Uani 0.486(7) 1 d D U P B 1
H34A H 0.0344 0.4243 0.0638 0.043 Uiso 0.486(7) 1 calc R U P B 1
H34B H 0.0604 0.4871 0.1235 0.043 Uiso 0.486(7) 1 calc R U P B 1
H34C H 0.0229 0.4409 0.1318 0.043 Uiso 0.486(7) 1 calc R U P B 1
C31A C 0.0505(4) 0.2621(13) 0.1318(9) 0.0290(14) Uani 0.514(7) 1 d D U P B 2
C32A C 0.0501(2) 0.1107(9) 0.1027(4) 0.031(2) Uani 0.514(7) 1 d D U P B 2
H32D H 0.0381 0.1135 0.0582 0.038 Uiso 0.514(7) 1 calc R U P B 2
H32E H 0.0383 0.0444 0.1273 0.038 Uiso 0.514(7) 1 calc R U P B 2
H32F H 0.0734 0.0776 0.1039 0.038 Uiso 0.514(7) 1 calc R U P B 2
C33A C 0.0143(3) 0.3146(12) 0.1253(5) 0.051(3) Uani 0.514(7) 1 d D U P B 2
H33D H 0.0142 0.4171 0.1360 0.061 Uiso 0.514(7) 1 calc R U P B 2
H33E H 0.0026 0.2602 0.1545 0.061 Uiso 0.514(7) 1 calc R U P B 2
H33F H 0.0025 0.3003 0.0812 0.061 Uiso 0.514(7) 1 calc R U P B 2
C34A C 0.0706(3) 0.3615(10) 0.0947(5) 0.047(3) Uani 0.514(7) 1 d D U P B 2
H34D H 0.0692 0.4607 0.1096 0.056 Uiso 0.514(7) 1 calc R U P B 2
H34E H 0.0612 0.3561 0.0490 0.056 Uiso 0.514(7) 1 calc R U P B 2
H34F H 0.0944 0.3312 0.1019 0.056 Uiso 0.514(7) 1 calc R U P B 2
C41 C 0.10160(11) 0.1722(5) 0.3040(2) 0.0238(9) Uani 1 1 d . . . . .
C42 C 0.09177(11) 0.2475(4) 0.3543(2) 0.0248(9) Uani 1 1 d . . . . .
H42 H 0.0781 0.3315 0.3469 0.030 Uiso 1 1 calc R U . . .
C43 C 0.10273(11) 0.1950(4) 0.4153(2) 0.0263(9) Uani 1 1 d . . . . .
C431 C 0.09307(14) 0.2670(5) 0.4740(2) 0.0394(13) Uani 1 1 d . . . . .
C432 C 0.0717(2) 0.4031(7) 0.4569(3) 0.075(2) Uani 1 1 d . . . . .
H43A H 0.0844 0.4719 0.4353 0.090 Uiso 1 1 calc R U . . .
H43B H 0.0664 0.4467 0.4960 0.090 Uiso 1 1 calc R U . . .
H43C H 0.0505 0.3776 0.4283 0.090 Uiso 1 1 calc R U . . .
C433 C 0.07202(14) 0.1608(6) 0.5064(2) 0.0451(13) Uani 1 1 d . . . . .
H43D H 0.0526 0.1270 0.4751 0.054 Uiso 1 1 calc R U . . .
H43E H 0.0638 0.2091 0.5417 0.054 Uiso 1 1 calc R U . . .
H43F H 0.0862 0.0785 0.5230 0.054 Uiso 1 1 calc R U . . .
C434 C 0.12494(15) 0.3060(6) 0.5221(2) 0.0463(14) Uani 1 1 d . . . . .
H44K H 0.1372 0.2179 0.5373 0.056 Uiso 1 1 calc R U . . .
H43H H 0.1184 0.3570 0.5585 0.056 Uiso 1 1 calc R U . . .
H43I H 0.1396 0.3680 0.5014 0.056 Uiso 1 1 calc R U . . .
C44 C 0.12248(11) 0.0683(4) 0.4234(2) 0.0232(9) Uani 1 1 d . . . . .
H44 H 0.1296 0.0334 0.4657 0.028 Uiso 1 1 calc R U . . .
C45 C 0.13228(10) -0.0093(4) 0.37331(19) 0.0206(8) Uani 1 1 d . . . . .
C451 C 0.15162(11) -0.1515(4) 0.38878(19) 0.0235(9) Uani 1 1 d D . . . .
C452 C 0.12991(12) -0.2537(5) 0.4216(2) 0.0310(10) Uani 1 1 d D . . . .
H45A H 0.1077 -0.2666 0.3942 0.037 Uiso 1 1 calc R U . . .
H45B H 0.1269 -0.2126 0.4627 0.037 Uiso 1 1 calc R U . . .
H45C H 0.1413 -0.3471 0.4288 0.037 Uiso 1 1 calc R U . . .
C453 C 0.18477(11) -0.1242(5) 0.4337(3) 0.0391(12) Uani 1 1 d D . . . .
H45D H 0.1970 -0.2153 0.4431 0.047 Uiso 1 1 calc R U . . .
H45E H 0.1802 -0.0820 0.4736 0.047 Uiso 1 1 calc R U . . .
H45F H 0.1987 -0.0576 0.4136 0.047 Uiso 1 1 calc R U . . .
C454 C 0.15812(14) -0.2255(5) 0.3285(2) 0.0431(14) Uani 1 1 d D . . . .
H45G H 0.1722 -0.1634 0.3066 0.052 Uiso 1 1 calc R U . . .
H45H H 0.1365 -0.2442 0.3002 0.052 Uiso 1 1 calc R U . . .
H45I H 0.1699 -0.3168 0.3399 0.052 Uiso 1 1 calc R U . . .
C46 C 0.12236(10) 0.0484(4) 0.31268(18) 0.0196(8) Uani 1 1 d . . . . .
C5 C 0.10708(11) -0.1127(4) 0.1850(2) 0.0279(9) Uani 1 1 d . . . . .
H5 H 0.1153 -0.1306 0.1464 0.034 Uiso 1 1 calc R U . . .
C6 C 0.08410(12) -0.2095(5) 0.1972(2) 0.0315(10) Uani 1 1 d . . . . .
H6 H 0.0803 -0.2867 0.1675 0.038 Uiso 1 1 calc R U . . .
C71 C 0.06406(10) -0.2171(5) 0.2476(2) 0.0256(9) Uani 1 1 d . . . . .
C72 C 0.05687(13) -0.3518(5) 0.2710(3) 0.0380(12) Uani 1 1 d . . . . .
H72 H 0.0646 -0.4357 0.2525 0.046 Uiso 1 1 calc R U . . .
C73 C 0.03877(13) -0.3665(5) 0.3205(3) 0.0384(12) Uani 1 1 d . . . . .
H73 H 0.0343 -0.4592 0.3360 0.046 Uiso 1 1 calc R U . . .
C74 C 0.02740(11) -0.2454(5) 0.3466(2) 0.0318(10) Uani 1 1 d . . . . .
Cl3 Cl 0.00517(3) -0.26109(15) 0.40944(7) 0.0470(3) Uani 1 1 d . . . . .
C75 C 0.03280(11) -0.1092(5) 0.3238(2) 0.0326(11) Uani 1 1 d . . . . .
H75 H 0.0244 -0.0261 0.3418 0.039 Uiso 1 1 calc R U . . .
C76 C 0.05074(11) -0.0977(5) 0.2745(2) 0.0306(10) Uani 1 1 d . . . . .
H76 H 0.0542 -0.0049 0.2581 0.037 Uiso 1 1 calc R U . . .
Ir1 Ir 0.17469(2) 0.11576(2) 0.19584(2) 0.02268(6) Uani 1 1 d D . . . .
C81 C 0.1909(8) 0.289(4) 0.2641(10) 0.020(2) Uani 0.39(3) 1 d D U P C 3
C811 C 0.1740(6) 0.339(3) 0.3177(9) 0.030(3) Uani 0.39(3) 1 d D U P C 3
H81A H 0.1695 0.2572 0.3426 0.037 Uiso 0.39(3) 1 calc R U P C 3
H81B H 0.1531 0.3863 0.3005 0.037 Uiso 0.39(3) 1 calc R U P C 3
H81C H 0.1887 0.4044 0.3444 0.037 Uiso 0.39(3) 1 calc R U P C 3
C82 C 0.2156(5) 0.176(2) 0.2676(8) 0.020(2) Uani 0.39(3) 1 d D U P C 3
C821 C 0.2346(5) 0.114(2) 0.3293(8) 0.030(3) Uani 0.39(3) 1 d D U P C 3
H82A H 0.2559 0.1626 0.3409 0.037 Uiso 0.39(3) 1 calc R U P C 3
H82B H 0.2384 0.0133 0.3238 0.037 Uiso 0.39(3) 1 calc R U P C 3
H82C H 0.2214 0.1272 0.3625 0.037 Uiso 0.39(3) 1 calc R U P C 3
C83 C 0.2299(6) 0.183(3) 0.2100(9) 0.026(2) Uani 0.39(3) 1 d D U P C 3
C831 C 0.2593(7) 0.097(3) 0.1961(14) 0.058(7) Uani 0.39(3) 1 d D U P C 3
H83A H 0.2591 0.0966 0.1509 0.070 Uiso 0.39(3) 1 calc R U P C 3
H83B H 0.2576 0.0003 0.2109 0.070 Uiso 0.39(3) 1 calc R U P C 3
H83C H 0.2801 0.1394 0.2177 0.070 Uiso 0.39(3) 1 calc R U P C 3
C84 C 0.2098(7) 0.278(3) 0.1679(8) 0.028(3) Uani 0.39(3) 1 d D U P C 3
C841 C 0.2144(7) 0.310(3) 0.0997(8) 0.057(6) Uani 0.39(3) 1 d D U P C 3
H84A H 0.2303 0.3876 0.1000 0.068 Uiso 0.39(3) 1 calc R U P C 3
H84B H 0.1930 0.3375 0.0746 0.068 Uiso 0.39(3) 1 calc R U P C 3
H84C H 0.2228 0.2261 0.0814 0.068 Uiso 0.39(3) 1 calc R U P C 3
C85 C 0.1857(7) 0.345(3) 0.1995(9) 0.027(2) Uani 0.39(3) 1 d D U P C 3
C851 C 0.1602(7) 0.461(3) 0.1740(12) 0.043(5) Uani 0.39(3) 1 d D U P C 3
H85A H 0.1700 0.5541 0.1844 0.051 Uiso 0.39(3) 1 calc R U P C 3
H85B H 0.1403 0.4503 0.1930 0.051 Uiso 0.39(3) 1 calc R U P C 3
H85C H 0.1541 0.4518 0.1284 0.051 Uiso 0.39(3) 1 calc R U P C 3
C8A C 0.1904(6) 0.277(3) 0.2682(6) 0.026(2) Uani 0.61(3) 1 d D U P C 4
C8A1 C 0.1798(4) 0.3085(17) 0.3313(6) 0.035(3) Uani 0.61(3) 1 d D U P C 4
H8A1 H 0.1799 0.2210 0.3553 0.042 Uiso 0.61(3) 1 calc R U P C 4
H8A2 H 0.1575 0.3491 0.3238 0.042 Uiso 0.61(3) 1 calc R U P C 4
H8A3 H 0.1955 0.3756 0.3549 0.042 Uiso 0.61(3) 1 calc R U P C 4
C8B C 0.2201(3) 0.1950(15) 0.2619(5) 0.026(3) Uani 0.61(3) 1 d D U P C 4
C8B1 C 0.2403(3) 0.0954(16) 0.3106(8) 0.046(3) Uani 0.61(3) 1 d D U P C 4
H8B1 H 0.2618 0.1385 0.3273 0.055 Uiso 0.61(3) 1 calc R U P C 4
H8B2 H 0.2438 0.0055 0.2905 0.055 Uiso 0.61(3) 1 calc R U P C 4
H8B3 H 0.2280 0.0787 0.3448 0.055 Uiso 0.61(3) 1 calc R U P C 4
C8C C 0.2247(4) 0.2085(17) 0.1960(6) 0.035(2) Uani 0.61(3) 1 d D U P C 4
C8C1 C 0.2528(5) 0.135(2) 0.1710(11) 0.067(5) Uani 0.61(3) 1 d D U P C 4
H8C1 H 0.2547 0.0371 0.1862 0.081 Uiso 0.61(3) 1 calc R U P C 4
H8C2 H 0.2737 0.1843 0.1856 0.081 Uiso 0.61(3) 1 calc R U P C 4
H8C3 H 0.2480 0.1348 0.1251 0.081 Uiso 0.61(3) 1 calc R U P C 4
C8D C 0.2011(5) 0.3081(19) 0.1658(5) 0.031(3) Uani 0.61(3) 1 d D U P C 4
C8D1 C 0.1978(6) 0.360(2) 0.0972(5) 0.070(6) Uani 0.61(3) 1 d D U P C 4
H8D1 H 0.2094 0.4506 0.0966 0.084 Uiso 0.61(3) 1 calc R U P C 4
H8D2 H 0.1742 0.3726 0.0792 0.084 Uiso 0.61(3) 1 calc R U P C 4
H8D3 H 0.2077 0.2908 0.0726 0.084 Uiso 0.61(3) 1 calc R U P C 4
C8E C 0.1784(4) 0.3467(19) 0.2074(6) 0.027(2) Uani 0.61(3) 1 d D U P C 4
C8E1 C 0.1524(4) 0.4668(15) 0.1967(9) 0.044(4) Uani 0.61(3) 1 d D U P C 4
H8E1 H 0.1639 0.5579 0.1992 0.053 Uiso 0.61(3) 1 calc R U P C 4
H8E2 H 0.1384 0.4623 0.2289 0.053 Uiso 0.61(3) 1 calc R U P C 4
H8E3 H 0.1385 0.4563 0.1552 0.053 Uiso 0.61(3) 1 calc R U P C 4
Cl1A Cl 0.14059(6) 0.0959(3) 0.09107(7) 0.0292(6) Uani 0.5 1 d D . P D 5
Cl1B Cl 0.15420(7) 0.0639(3) 0.08520(6) 0.0292(6) Uani 0.5 1 d D . P C 6
Cl2 Cl 0.19271(4) -0.13071(12) 0.19242(7) 0.0447(3) Uani 1 1 d . . . . .
P1 P 0.12531(3) 0.04444(11) 0.22769(5) 0.0215(2) Uani 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'
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
C2 C1 C41 126.9(4) . . ?
C2 C1 P1 143.4(3) . . ?
C41 C1 P1 88.7(3) . . ?
C1 C2 C31A 134.6(6) . . ?
C1 C2 C31 130.2(6) . . ?
C1 C2 H2 114.9 . . ?
C31 C2 H2 114.9 . . ?
C33 C31 C2 107.4(11) . . ?
C33 C31 C34 108.2(11) . . ?
C2 C31 C34 108.4(10) . . ?
C33 C31 C32 109.8(12) . . ?
C2 C31 C32 115.5(11) . . ?
C34 C31 C32 107.3(11) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C2 C31A C33A 111.0(11) . . ?
C2 C31A C34A 108.3(10) . . ?
C33A C31A C34A 110.0(12) . . ?
C2 C31A C32A 110.8(10) . . ?
C33A C31A C32A 108.3(11) . . ?
C34A C31A C32A 108.3(10) . . ?
C31A C32A H32D 109.5 . . ?
C31A C32A H32E 109.5 . . ?
H32D C32A H32E 109.5 . . ?
C31A C32A H32F 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
C31A C33A H33D 109.5 . . ?
C31A C33A H33E 109.5 . . ?
H33D C33A H33E 109.5 . . ?
C31A C33A H33F 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
C31A C34A H34D 109.5 . . ?
C31A C34A H34E 109.5 . . ?
H34D C34A H34E 109.5 . . ?
C31A C34A H34F 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
C42 C41 C46 123.4(4) . . ?
C42 C41 C1 133.6(4) . . ?
C46 C41 C1 102.9(3) . . ?
C42 C41 P1 172.5(3) . . ?
C46 C41 P1 51.3(2) . . ?
C1 C41 P1 52.4(2) . . ?
C43 C42 C41 117.1(4) . . ?
C43 C42 H42 121.4 . . ?
C41 C42 H42 121.4 . . ?
C42 C43 C44 119.1(4) . . ?
C42 C43 C431 121.9(4) . . ?
C44 C43 C431 119.0(4) . . ?
C43 C431 C434 110.3(4) . . ?
C43 C431 C432 112.3(4) . . ?
C434 C431 C432 109.2(5) . . ?
C43 C431 C433 108.8(4) . . ?
C434 C431 C433 108.2(4) . . ?
C432 C431 C433 107.9(5) . . ?
C431 C432 H43A 109.5 . . ?
C431 C432 H43B 109.5 . . ?
H43A C432 H43B 109.5 . . ?
C431 C432 H43C 109.5 . . ?
H43A C432 H43C 109.5 . . ?
H43B C432 H43C 109.5 . . ?
C431 C433 H43D 109.5 . . ?
C431 C433 H43E 109.5 . . ?
H43D C433 H43E 109.5 . . ?
C431 C433 H43F 109.5 . . ?
H43D C433 H43F 109.5 . . ?
H43E C433 H43F 109.5 . . ?
C431 C434 H44K 109.5 . . ?
C431 C434 H43H 109.5 . . ?
H44K C434 H43H 109.5 . . ?
C431 C434 H43I 109.5 . . ?
H44K C434 H43I 109.5 . . ?
H43H C434 H43I 109.5 . . ?
C45 C44 C43 124.4(4) . . ?
C45 C44 H44 117.8 . . ?
C43 C44 H44 117.8 . . ?
C46 C45 C44 115.8(4) . . ?
C46 C45 C451 125.6(4) . . ?
C44 C45 C451 118.7(4) . . ?
C453 C451 C454 110.2(4) . . ?
C453 C451 C452 108.8(4) . . ?
C454 C451 C452 107.4(4) . . ?
C453 C451 C45 110.1(4) . . ?
C454 C451 C45 111.4(3) . . ?
C452 C451 C45 108.9(3) . . ?
C451 C452 H45A 109.5 . . ?
C451 C452 H45B 109.5 . . ?
H45A C452 H45B 109.5 . . ?
C451 C452 H45C 109.5 . . ?
H45A C452 H45C 109.5 . . ?
H45B C452 H45C 109.5 . . ?
C451 C453 H45D 109.5 . . ?
C451 C453 H45E 109.5 . . ?
H45D C453 H45E 109.5 . . ?
C451 C453 H45F 109.5 . . ?
H45D C453 H45F 109.5 . . ?
H45E C453 H45F 109.5 . . ?
C451 C454 H45G 109.5 . . ?
C451 C454 H45H 109.5 . . ?
H45G C454 H45H 109.5 . . ?
C451 C454 H45I 109.5 . . ?
H45G C454 H45I 109.5 . . ?
H45H C454 H45I 109.5 . . ?
C45 C46 C41 120.1(4) . . ?
C45 C46 P1 148.2(3) . . ?
C41 C46 P1 91.6(3) . . ?
C6 C5 P1 132.4(4) . . ?
C6 C5 H5 113.8 . . ?
P1 C5 H5 113.8 . . ?
C5 C6 C71 131.5(4) . . ?
C5 C6 H6 114.2 . . ?
C71 C6 H6 114.2 . . ?
C72 C71 C76 116.6(4) . . ?
C72 C71 C6 118.9(4) . . ?
C76 C71 C6 124.5(4) . . ?
C73 C72 C71 121.9(5) . . ?
C73 C72 H72 119.1 . . ?
C71 C72 H72 119.1 . . ?
C74 C73 C72 118.9(4) . . ?
C74 C73 H73 120.6 . . ?
C72 C73 H73 120.6 . . ?
C73 C74 C75 121.8(5) . . ?
C73 C74 Cl3 119.7(4) . . ?
C75 C74 Cl3 118.6(4) . . ?
C76 C75 C74 118.1(4) . . ?
C76 C75 H75 120.9 . . ?
C74 C75 H75 120.9 . . ?
C75 C76 C71 122.6(4) . . ?
C75 C76 H76 118.7 . . ?
C71 C76 H76 118.7 . . ?
C8A Ir1 C8E 39.2(4) . . ?
C82 Ir1 C85 65.7(7) . . ?
C8A Ir1 C8C 64.7(6) . . ?
C8E Ir1 C8C 64.1(4) . . ?
C82 Ir1 C81 39.1(5) . . ?
C85 Ir1 C81 38.7(6) . . ?
C82 Ir1 C84 64.1(7) . . ?
C85 Ir1 C84 37.7(5) . . ?
C81 Ir1 C84 63.2(9) . . ?
C8A Ir1 C8B 38.3(4) . . ?
C8E Ir1 C8B 64.3(4) . . ?
C8C Ir1 C8B 38.5(3) . . ?
C8A Ir1 C8D 63.5(6) . . ?
C8E Ir1 C8D 37.8(3) . . ?
C8C Ir1 C8D 36.9(4) . . ?
C8B Ir1 C8D 62.4(4) . . ?
C82 Ir1 C83 38.2(5) . . ?
C85 Ir1 C83 62.4(7) . . ?
C81 Ir1 C83 62.6(7) . . ?
C84 Ir1 C83 36.4(5) . . ?
C82 Ir1 P1 117.6(5) . . ?
C8A Ir1 P1 98.5(6) . . ?
C8E Ir1 P1 107.3(4) . . ?
C85 Ir1 P1 116.8(6) . . ?
C8C Ir1 P1 162.1(3) . . ?
C81 Ir1 P1 100.8(7) . . ?
C84 Ir1 P1 153.7(6) . . ?
C8B Ir1 P1 124.2(3) . . ?
C8D Ir1 P1 142.5(5) . . ?
C83 Ir1 P1 155.6(4) . . ?
P1 Ir1 Cl1B 93.89(8) . . ?
C82 C81 C85 107.1(11) . . ?
C82 C81 C811 125.8(12) . . ?
C85 C81 C811 127.1(12) . . ?
C82 C81 Ir1 67.3(19) . . ?
C85 C81 Ir1 70.2(19) . . ?
C811 C81 Ir1 128(3) . . ?
C81 C811 H81A 109.5 . . ?
C81 C811 H81B 109.5 . . ?
H81A C811 H81B 109.5 . . ?
C81 C811 H81C 109.5 . . ?
H81A C811 H81C 109.5 . . ?
H81B C811 H81C 109.5 . . ?
C83 C82 C81 107.1(12) . . ?
C83 C82 C821 122.9(13) . . ?
C81 C82 C821 124.0(15) . . ?
C83 C82 Ir1 76.9(13) . . ?
C81 C82 Ir1 74(2) . . ?
C821 C82 Ir1 137.4(17) . . ?
C82 C821 H82A 109.5 . . ?
C82 C821 H82B 109.5 . . ?
H82A C821 H82B 109.5 . . ?
C82 C821 H82C 109.5 . . ?
H82A C821 H82C 109.5 . . ?
H82B C821 H82C 109.5 . . ?
C84 C83 C82 107.7(11) . . ?
C84 C83 C831 126.3(13) . . ?
C82 C83 C831 125.8(14) . . ?
C84 C83 Ir1 69.7(15) . . ?
C82 C83 Ir1 64.8(13) . . ?
C831 C83 Ir1 127(2) . . ?
C83 C831 H83A 109.5 . . ?
C83 C831 H83B 109.5 . . ?
H83A C831 H83B 109.5 . . ?
C83 C831 H83C 109.5 . . ?
H83A C831 H83C 109.5 . . ?
H83B C831 H83C 109.5 . . ?
C83 C84 C85 109.7(10) . . ?
C83 C84 C841 125.4(13) . . ?
C85 C84 C841 124.8(14) . . ?
C83 C84 Ir1 73.9(15) . . ?
C85 C84 Ir1 69.8(17) . . ?
C841 C84 Ir1 126(2) . . ?
C84 C841 H84A 109.5 . . ?
C84 C841 H84B 109.5 . . ?
H84A C841 H84B 109.5 . . ?
C84 C841 H84C 109.5 . . ?
H84A C841 H84C 109.5 . . ?
H84B C841 H84C 109.5 . . ?
C84 C85 C81 107.1(11) . . ?
C84 C85 C851 128.2(12) . . ?
C81 C85 C851 124.6(13) . . ?
C84 C85 Ir1 72.5(18) . . ?
C81 C85 Ir1 71(2) . . ?
C851 C85 Ir1 124(2) . . ?
C85 C851 H85A 109.5 . . ?
C85 C851 H85B 109.5 . . ?
H85A C851 H85B 109.5 . . ?
C85 C851 H85C 109.5 . . ?
H85A C851 H85C 109.5 . . ?
H85B C851 H85C 109.5 . . ?
C8B C8A C8E 107.7(8) . . ?
C8B C8A C8A1 123.7(10) . . ?
C8E C8A C8A1 127.1(8) . . ?
C8B C8A Ir1 73.1(12) . . ?
C8E C8A Ir1 70.6(12) . . ?
C8A1 C8A Ir1 132.7(19) . . ?
C8A C8A1 H8A1 109.5 . . ?
C8A C8A1 H8A2 109.5 . . ?
H8A1 C8A1 H8A2 109.5 . . ?
C8A C8A1 H8A3 109.5 . . ?
H8A1 C8A1 H8A3 109.5 . . ?
H8A2 C8A1 H8A3 109.5 . . ?
C8A C8B C8C 107.1(8) . . ?
C8A C8B C8B1 127.7(8) . . ?
C8C C8B C8B1 124.7(8) . . ?
C8A C8B Ir1 68.6(14) . . ?
C8C C8B Ir1 69.5(8) . . ?
C8B1 C8B Ir1 120.6(11) . . ?
C8B C8B1 H8B1 109.5 . . ?
C8B C8B1 H8B2 109.5 . . ?
H8B1 C8B1 H8B2 109.5 . . ?
C8B C8B1 H8B3 109.5 . . ?
H8B1 C8B1 H8B3 109.5 . . ?
H8B2 C8B1 H8B3 109.5 . . ?
C8D C8C C8B 107.9(7) . . ?
C8D C8C C8C1 129.3(10) . . ?
C8B C8C C8C1 122.5(10) . . ?
C8D C8C Ir1 73.3(9) . . ?
C8B C8C Ir1 72.1(8) . . ?
C8C1 C8C Ir1 124.5(12) . . ?
C8C C8C1 H8C1 109.5 . . ?
C8C C8C1 H8C2 109.5 . . ?
H8C1 C8C1 H8C2 109.5 . . ?
C8C C8C1 H8C3 109.5 . . ?
H8C1 C8C1 H8C3 109.5 . . ?
H8C2 C8C1 H8C3 109.5 . . ?
C8C C8D C8E 109.8(7) . . ?
C8C C8D C8D1 126.1(10) . . ?
C8E C8D C8D1 124.0(10) . . ?
C8C C8D Ir1 69.8(9) . . ?
C8E C8D Ir1 68.6(10) . . ?
C8D1 C8D Ir1 124.5(12) . . ?
C8D C8D1 H8D1 109.5 . . ?
C8D C8D1 H8D2 109.5 . . ?
H8D1 C8D1 H8D2 109.5 . . ?
C8D C8D1 H8D3 109.5 . . ?
H8D1 C8D1 H8D3 109.5 . . ?
H8D2 C8D1 H8D3 109.5 . . ?
C8D C8E C8A 107.0(7) . . ?
C8D C8E C8E1 126.2(9) . . ?
C8A C8E C8E1 125.1(9) . . ?
C8D C8E Ir1 73.6(10) . . ?
C8A C8E Ir1 70.2(12) . . ?
C8E1 C8E Ir1 133.1(13) . . ?
C8E C8E1 H8E1 109.5 . . ?
C8E C8E1 H8E2 109.5 . . ?
H8E1 C8E1 H8E2 109.5 . . ?
C8E C8E1 H8E3 109.5 . . ?
H8E1 C8E1 H8E3 109.5 . . ?
H8E2 C8E1 H8E3 109.5 . . ?
C5 P1 C46 114.9(2) . . ?
C5 P1 C1 112.7(2) . . ?
C46 P1 C1 75.40(18) . . ?
C5 P1 Ir1 112.21(16) . . ?
C46 P1 Ir1 119.61(13) . . ?
C1 P1 Ir1 117.33(14) . . ?
C5 P1 C41 125.51(19) . . ?
C46 P1 C41 37.04(16) . . ?
C1 P1 C41 38.89(16) . . ?
Ir1 P1 C41 122.23(11) . . ?
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
C1 C2 1.343(6) . ?
C1 C41 1.471(6) . ?
C1 P1 1.856(4) . ?
C2 C31A 1.49(2) . ?
C2 C31 1.52(2) . ?
C2 H2 0.9500 . ?
C31 C33 1.512(14) . ?
C31 C34 1.532(13) . ?
C31 C32 1.541(14) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C31A C33A 1.516(13) . ?
C31A C34A 1.532(13) . ?
C31A C32A 1.536(13) . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 0.9800 . ?
C33A H33D 0.9800 . ?
C33A H33E 0.9800 . ?
C33A H33F 0.9800 . ?
C34A H34D 0.9800 . ?
C34A H34E 0.9800 . ?
C34A H34F 0.9800 . ?
C41 C42 1.390(6) . ?
C41 C46 1.412(6) . ?
C41 P1 2.343(4) . ?
C42 C43 1.382(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.412(6) . ?
C43 C431 1.525(6) . ?
C431 C434 1.530(8) . ?
C431 C432 1.535(7) . ?
C431 C433 1.538(7) . ?
C432 H43A 0.9800 . ?
C432 H43B 0.9800 . ?
C432 H43C 0.9800 . ?
C433 H43D 0.9800 . ?
C433 H43E 0.9800 . ?
C433 H43F 0.9800 . ?
C434 H44K 0.9800 . ?
C434 H43H 0.9800 . ?
C434 H43I 0.9800 . ?
C44 C45 1.397(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.386(5) . ?
C45 C451 1.538(6) . ?
C451 C453 1.513(6) . ?
C451 C454 1.515(6) . ?
C451 C452 1.536(6) . ?
C452 H45A 0.9800 . ?
C452 H45B 0.9800 . ?
C452 H45C 0.9800 . ?
C453 H45D 0.9800 . ?
C453 H45E 0.9800 . ?
C453 H45F 0.9800 . ?
C454 H45G 0.9800 . ?
C454 H45H 0.9800 . ?
C454 H45I 0.9800 . ?
C46 P1 1.830(4) . ?
C5 C6 1.345(6) . ?
C5 P1 1.804(4) . ?
C5 H5 0.9500 . ?
C6 C71 1.449(6) . ?
C6 H6 0.9500 . ?
C71 C72 1.396(6) . ?
C71 C76 1.397(6) . ?
C72 C73 1.386(7) . ?
C72 H72 0.9500 . ?
C73 C74 1.368(7) . ?
C73 H73 0.9500 . ?
C74 C75 1.385(6) . ?
C74 Cl3 1.738(5) . ?
C75 C76 1.376(7) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
Ir1 C82 2.11(2) . ?
Ir1 C8A 2.16(3) . ?
Ir1 C8E 2.162(19) . ?
Ir1 C85 2.18(3) . ?
Ir1 C8C 2.182(16) . ?
Ir1 C81 2.19(4) . ?
Ir1 C84 2.21(3) . ?
Ir1 C8B 2.217(15) . ?
Ir1 C8D 2.227(17) . ?
Ir1 C83 2.27(3) . ?
Ir1 P1 2.2993(11) . ?
Ir1 Cl1B 2.3966(10) . ?
C81 C82 1.441(14) . ?
C81 C85 1.449(12) . ?
C81 C811 1.494(13) . ?
C811 H81A 0.9600 . ?
C811 H81B 0.9600 . ?
C811 H81C 0.9600 . ?
C82 C83 1.440(14) . ?
C82 C821 1.506(14) . ?
C821 H82A 0.9600 . ?
C821 H82B 0.9600 . ?
C821 H82C 0.9600 . ?
C83 C84 1.401(14) . ?
C83 C831 1.498(14) . ?
C831 H83A 0.9600 . ?
C831 H83B 0.9600 . ?
C831 H83C 0.9600 . ?
C84 C85 1.418(14) . ?
C84 C841 1.522(13) . ?
C841 H84A 0.9600 . ?
C841 H84B 0.9600 . ?
C841 H84C 0.9600 . ?
C85 C851 1.514(14) . ?
C851 H85A 0.9600 . ?
C851 H85B 0.9600 . ?
C851 H85C 0.9600 . ?
C8A C8B 1.438(11) . ?
C8A C8E 1.450(9) . ?
C8A C8A1 1.504(9) . ?
C8A1 H8A1 0.9600 . ?
C8A1 H8A2 0.9600 . ?
C8A1 H8A3 0.9600 . ?
C8B C8C 1.450(10) . ?
C8B C8B1 1.510(10) . ?
C8B1 H8B1 0.9600 . ?
C8B1 H8B2 0.9600 . ?
C8B1 H8B3 0.9600 . ?
C8C C8D 1.396(11) . ?
C8C C8C1 1.493(11) . ?
C8C1 H8C1 0.9600 . ?
C8C1 H8C2 0.9600 . ?
C8C1 H8C3 0.9600 . ?
C8D C8E 1.422(11) . ?
C8D C8D1 1.520(10) . ?
C8D1 H8D1 0.9600 . ?
C8D1 H8D2 0.9600 . ?
C8D1 H8D3 0.9600 . ?
C8E C8E1 1.515(10) . ?
C8E1 H8E1 0.9600 . ?
C8E1 H8E2 0.9600 . ?
C8E1 H8E3 0.9600 . ?
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
C41 C1 C2 C31A -163.6(8) . . . . ?
P1 C1 C2 C31A 1.2(11) . . . . ?
C41 C1 C2 C31 -171.5(8) . . . . ?
P1 C1 C2 C31 -6.8(11) . . . . ?
C1 C2 C31 C33 97.4(10) . . . . ?
C1 C2 C31 C34 -145.8(7) . . . . ?
C1 C2 C31 C32 -25.5(13) . . . . ?
C1 C2 C31A C33A 153.8(7) . . . . ?
C1 C2 C31A C34A -85.4(11) . . . . ?
C1 C2 C31A C32A 33.3(13) . . . . ?
C2 C1 C41 C42 -15.1(8) . . . . ?
P1 C1 C41 C42 173.9(5) . . . . ?
C2 C1 C41 C46 161.0(4) . . . . ?
P1 C1 C41 C46 -9.9(3) . . . . ?
C2 C1 C41 P1 171.0(5) . . . . ?
C46 C41 C42 C43 -1.1(7) . . . . ?
C1 C41 C42 C43 174.4(4) . . . . ?
C41 C42 C43 C44 -1.2(6) . . . . ?
C41 C42 C43 C431 -179.0(4) . . . . ?
C42 C43 C431 C434 -124.2(5) . . . . ?
C44 C43 C431 C434 58.0(6) . . . . ?
C42 C43 C431 C432 -2.2(7) . . . . ?
C44 C43 C431 C432 180.0(5) . . . . ?
C42 C43 C431 C433 117.2(5) . . . . ?
C44 C43 C431 C433 -60.6(6) . . . . ?
C42 C43 C44 C45 0.6(7) . . . . ?
C431 C43 C44 C45 178.5(4) . . . . ?
C43 C44 C45 C46 2.2(6) . . . . ?
C43 C44 C45 C451 -175.6(4) . . . . ?
C46 C45 C451 C453 121.3(4) . . . . ?
C44 C45 C451 C453 -61.2(5) . . . . ?
C46 C45 C451 C454 -1.3(6) . . . . ?
C44 C45 C451 C454 176.2(4) . . . . ?
C46 C45 C451 C452 -119.6(4) . . . . ?
C44 C45 C451 C452 58.0(5) . . . . ?
C44 C45 C46 C41 -4.3(6) . . . . ?
C451 C45 C46 C41 173.3(4) . . . . ?
C44 C45 C46 P1 170.6(5) . . . . ?
C451 C45 C46 P1 -11.8(9) . . . . ?
C42 C41 C46 C45 4.0(7) . . . . ?
C1 C41 C46 C45 -172.6(4) . . . . ?
P1 C41 C46 C45 177.3(5) . . . . ?
C42 C41 C46 P1 -173.3(4) . . . . ?
C1 C41 C46 P1 10.1(3) . . . . ?
P1 C5 C6 C71 4.4(8) . . . . ?
C5 C6 C71 C72 -145.4(5) . . . . ?
C5 C6 C71 C76 35.5(8) . . . . ?
C76 C71 C72 C73 -2.9(7) . . . . ?
C6 C71 C72 C73 177.9(5) . . . . ?
C71 C72 C73 C74 0.6(8) . . . . ?
C72 C73 C74 C75 1.6(7) . . . . ?
C72 C73 C74 Cl3 -179.1(4) . . . . ?
C73 C74 C75 C76 -1.3(7) . . . . ?
Cl3 C74 C75 C76 179.3(4) . . . . ?
C74 C75 C76 C71 -1.2(7) . . . . ?
C72 C71 C76 C75 3.2(7) . . . . ?
C6 C71 C76 C75 -177.7(4) . . . . ?
C85 C81 C82 C83 11(4) . . . . ?
C811 C81 C82 C83 -169(4) . . . . ?
Ir1 C81 C82 C83 70.3(18) . . . . ?
C85 C81 C82 C821 164(2) . . . . ?
C811 C81 C82 C821 -16(6) . . . . ?
Ir1 C81 C82 C821 -137(3) . . . . ?
C85 C81 C82 Ir1 -59(3) . . . . ?
C811 C81 C82 Ir1 121(4) . . . . ?
C81 C82 C83 C84 -11(3) . . . . ?
C821 C82 C83 C84 -165(2) . . . . ?
Ir1 C82 C83 C84 56(2) . . . . ?
C81 C82 C83 C831 173(4) . . . . ?
C821 C82 C83 C831 19(4) . . . . ?
Ir1 C82 C83 C831 -119(3) . . . . ?
C81 C82 C83 Ir1 -68(2) . . . . ?
C821 C82 C83 Ir1 139(2) . . . . ?
C82 C83 C84 C85 7(4) . . . . ?
C831 C83 C84 C85 -177(3) . . . . ?
Ir1 C83 C84 C85 61(2) . . . . ?
C82 C83 C84 C841 -176(3) . . . . ?
C831 C83 C84 C841 0(5) . . . . ?
Ir1 C83 C84 C841 -122(3) . . . . ?
C82 C83 C84 Ir1 -53.6(19) . . . . ?
C831 C83 C84 Ir1 122(3) . . . . ?
C83 C84 C85 C81 -1(4) . . . . ?
C841 C84 C85 C81 -177(3) . . . . ?
Ir1 C84 C85 C81 63(3) . . . . ?
C83 C84 C85 C851 176(3) . . . . ?
C841 C84 C85 C851 0(6) . . . . ?
Ir1 C84 C85 C851 -120(4) . . . . ?
C83 C84 C85 Ir1 -64(2) . . . . ?
C841 C84 C85 Ir1 120(3) . . . . ?
C82 C81 C85 C84 -7(4) . . . . ?
C811 C81 C85 C84 173(4) . . . . ?
Ir1 C81 C85 C84 -64(2) . . . . ?
C82 C81 C85 C851 176(3) . . . . ?
C811 C81 C85 C851 -4(6) . . . . ?
Ir1 C81 C85 C851 119(3) . . . . ?
C82 C81 C85 Ir1 57(3) . . . . ?
C811 C81 C85 Ir1 -123(4) . . . . ?
C8E C8A C8B C8C -4(3) . . . . ?
C8A1 C8A C8B C8C -171(2) . . . . ?
Ir1 C8A C8B C8C 59.0(13) . . . . ?
C8E C8A C8B C8B1 -175.3(16) . . . . ?
C8A1 C8A C8B C8B1 18(5) . . . . ?
Ir1 C8A C8B C8B1 -113(2) . . . . ?
C8E C8A C8B Ir1 -62.5(19) . . . . ?
C8A1 C8A C8B Ir1 131(3) . . . . ?
C8A C8B C8C C8D 7(2) . . . . ?
C8B1 C8B C8C C8D 178.7(16) . . . . ?
Ir1 C8B C8C C8D 65.0(12) . . . . ?
C8A C8B C8C C8C1 -178(2) . . . . ?
C8B1 C8B C8C C8C1 -6(3) . . . . ?
Ir1 C8B C8C C8C1 -120.0(17) . . . . ?
C8A C8B C8C Ir1 -58.4(17) . . . . ?
C8B1 C8B C8C Ir1 113.6(16) . . . . ?
C8B C8C C8D C8E -7(2) . . . . ?
C8C1 C8C C8D C8E 178.3(19) . . . . ?
Ir1 C8C C8D C8E 57.0(14) . . . . ?
C8B C8C C8D C8D1 177.2(17) . . . . ?
C8C1 C8C C8D C8D1 3(3) . . . . ?
Ir1 C8C C8D C8D1 -118.6(18) . . . . ?
C8B C8C C8D Ir1 -64.2(11) . . . . ?
C8C1 C8C C8D Ir1 121.3(19) . . . . ?
C8C C8D C8E C8A 5(3) . . . . ?
C8D1 C8D C8E C8A -179(2) . . . . ?
Ir1 C8D C8E C8A 62.7(17) . . . . ?
C8C C8D C8E C8E1 170.5(18) . . . . ?
C8D1 C8D C8E C8E1 -14(3) . . . . ?
Ir1 C8D C8E C8E1 -132(2) . . . . ?
C8C C8D C8E Ir1 -57.7(13) . . . . ?
C8D1 C8D C8E Ir1 118.0(18) . . . . ?
C8B C8A C8E C8D -1(3) . . . . ?
C8A1 C8A C8E C8D 166(3) . . . . ?
Ir1 C8A C8E C8D -64.9(14) . . . . ?
C8B C8A C8E C8E1 -166(2) . . . . ?
C8A1 C8A C8E C8E1 0(4) . . . . ?
Ir1 C8A C8E C8E1 129.3(19) . . . . ?
C8B C8A C8E Ir1 64.2(19) . . . . ?
C8A1 C8A C8E Ir1 -129(3) . . . . ?
C6 C5 P1 C46 20.6(5) . . . . ?
C6 C5 P1 C1 -63.3(5) . . . . ?
C6 C5 P1 Ir1 161.7(4) . . . . ?
C6 C5 P1 C41 -20.8(6) . . . . ?
C45 C46 P1 C5 67.8(6) . . . . ?
C41 C46 P1 C5 -116.6(3) . . . . ?
C45 C46 P1 C1 176.4(6) . . . . ?
C41 C46 P1 C1 -8.0(3) . . . . ?
C45 C46 P1 Ir1 -70.2(6) . . . . ?
C41 C46 P1 Ir1 105.4(2) . . . . ?
C45 C46 P1 C41 -175.6(8) . . . . ?
C2 C1 P1 C5 -48.9(6) . . . . ?
C41 C1 P1 C5 119.0(3) . . . . ?
C2 C1 P1 C46 -160.2(6) . . . . ?
C41 C1 P1 C46 7.7(3) . . . . ?
C2 C1 P1 Ir1 83.7(6) . . . . ?
C41 C1 P1 Ir1 -108.4(2) . . . . ?
C2 C1 P1 C41 -167.9(7) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.250 -0.248 0.000 175 60 ' '
2 0.250 0.248 0.500 175 60 ' '
3 0.750 -0.248 0.500 175 60 ' '
4 0.750 0.248 1.000 175 60 ' '
