#------------------------------------------------------------------------------
#$Date: 2022-03-11 01:00:06 +0200 (Fri, 11 Mar 2022) $
#$Revision: 273618 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/98/7129805.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_7129805
loop_
_publ_author_name
'Li, Mingfeng'
'Chia, Xiu Li'
'Zhu, Ye'
_publ_section_title
;
 Tethered photocatalyst-directed palladium-catalysed C--H allenylation of
 N-aryl tetrahydroisoquinolines
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC01064J
_journal_year                    2022
_chemical_formula_sum            'C65 H57 Cl15 F22 Ir N4 O2 P3'
_chemical_formula_weight         2161.00
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     'Dual Space'
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2021-10-08 deposited with the CCDC.	2022-03-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.5472(8)
_cell_length_b                   22.4944(12)
_cell_length_c                   23.7093(12)
_cell_measurement_reflns_used    9056
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.36
_cell_measurement_theta_min      2.34
_cell_volume                     8291.7(7)
_computing_cell_refinement       'APEX3 v2016.1-0 (Bruker AXS)'
_computing_data_collection       'APEX3 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.32B (Bruker AXS Inc., 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL--2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXT--(Sheldrick 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            168808
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.349
_diffrn_reflns_theta_min         2.732
_diffrn_source                   'Microfocus Sealed Tube'
_exptl_absorpt_coefficient_mu    2.246
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6316
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2012)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.731
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             4264
_exptl_crystal_size_max          0.476
_exptl_crystal_size_mid          0.298
_exptl_crystal_size_min          0.270
_refine_diff_density_max         1.612
_refine_diff_density_min         -1.624
_refine_diff_density_rms         0.152
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.495(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1135
_refine_ls_number_reflns         20613
_refine_ls_number_restraints     396
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0539
_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)+(0.0830P)²+29.0345P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1432
_refine_ls_wR_factor_ref         0.1556
_reflns_Friedel_coverage         0.849
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                18554
_reflns_number_total             20613
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc01064j2.cif
_cod_data_source_block           k371
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' 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.

data item '_exptl_crystal_density_meas' value 'Not Measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               7129805
_shelx_shelxl_version_number     2017/1
_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.
;
_computing_bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.40602(2) 0.71166(2) 0.55879(2) 0.02696(9) Uani 1 1 d . . . . .
P1 P 0.0980(2) 0.76219(12) 0.92059(10) 0.0365(5) Uani 1 1 d . . . . .
H1P H 0.176(8) 0.767(6) 0.882(5) 0.044 Uiso 1 1 d . U . . .
O1 O 0.1281(5) 0.7002(3) 0.7911(3) 0.0405(16) Uani 1 1 d . . . . .
O2 O 0.0042(6) 0.8918(4) 0.7958(4) 0.052(2) Uani 1 1 d . . . . .
N1 N 0.3152(5) 0.6609(4) 0.5193(3) 0.0290(16) Uani 1 1 d . . . . .
N2 N 0.4959(5) 0.7675(4) 0.5937(3) 0.0288(16) Uani 1 1 d . . . . .
N3 N 0.4621(5) 0.6310(4) 0.5886(3) 0.0294(15) Uani 1 1 d . . . . .
N4 N 0.3551(4) 0.7052(4) 0.6422(3) 0.0287(15) Uani 1 1 d . . . . .
F1 F 0.0991(6) 0.6065(5) 0.6006(4) 0.083(3) Uani 1 1 d . . . . .
F2 F 0.1083(5) 0.5247(4) 0.5574(5) 0.075(2) Uani 1 1 d . . . . .
F3 F 0.0367(5) 0.5948(5) 0.5203(4) 0.085(3) Uani 1 1 d . . . . .
F4 F 0.3898(5) 0.6417(4) 0.3470(3) 0.062(2) Uani 1 1 d . . . . .
F5 F 0.6257(4) 0.7612(4) 0.3879(3) 0.0522(17) Uani 1 1 d . . . . .
F6 F 0.6876(5) 0.7106(4) 0.7019(4) 0.070(2) Uani 1 1 d . . . . .
F7 F 0.7384(5) 0.7990(4) 0.7106(4) 0.075(3) Uani 1 1 d . . . . .
F8 F 0.7617(5) 0.7494(5) 0.6354(3) 0.068(2) Uani 1 1 d . . . . .
F9 F 0.1883(5) 0.8673(4) 0.4599(4) 0.063(2) Uani 1 1 d . . . . .
F10 F 0.4089(6) 0.9454(3) 0.5715(3) 0.0589(18) Uani 1 1 d . . . . .
C1 C 0.2446(6) 0.6402(5) 0.5461(4) 0.034(2) Uani 1 1 d . . . . .
H1 H 0.234280 0.651032 0.584212 0.040 Uiso 1 1 calc R U . . .
C2 C 0.1867(7) 0.6031(5) 0.5183(5) 0.043(2) Uani 1 1 d . . . . .
C3 C 0.2015(7) 0.5875(6) 0.4644(5) 0.048(3) Uani 1 1 d . . . . .
H3 H 0.162039 0.561999 0.445645 0.057 Uiso 1 1 calc R U . . .
C4 C 0.2726(8) 0.6076(6) 0.4362(5) 0.051(3) Uani 1 1 d . . . . .
H4 H 0.283250 0.595906 0.398367 0.062 Uiso 1 1 calc R U . . .
C5 C 0.3298(6) 0.6464(5) 0.4646(4) 0.035(2) Uani 1 1 d . . . . .
C6 C 0.4074(7) 0.6751(4) 0.4415(4) 0.0352(17) Uani 1 1 d . . . . .
C7 C 0.4363(8) 0.6720(6) 0.3857(4) 0.043(2) Uani 1 1 d . . . . .
C8 C 0.5089(6) 0.7002(5) 0.3662(4) 0.041(2) Uani 1 1 d . . . . .
H8 H 0.527526 0.697245 0.328115 0.049 Uiso 1 1 calc R U . . .
C9 C 0.5531(7) 0.7334(5) 0.4063(5) 0.039(2) Uani 1 1 d . . . . .
C10 C 0.5295(6) 0.7384(5) 0.4616(4) 0.036(2) Uani 1 1 d . . . . .
H10 H 0.563014 0.761625 0.486903 0.043 Uiso 1 1 calc R U . . .
C11 C 0.4560(6) 0.7092(5) 0.4808(3) 0.0301(17) Uani 1 1 d . . . . .
C12 C 0.1089(7) 0.5829(5) 0.5493(5) 0.047(3) Uani 1 1 d . . . . .
C13 C 0.5676(6) 0.7476(5) 0.6194(4) 0.0302(18) Uani 1 1 d . . . . .
H13 H 0.580955 0.706459 0.617819 0.036 Uiso 1 1 calc R U . . .
C14 C 0.6221(6) 0.7855(6) 0.6481(4) 0.039(2) Uani 1 1 d . . . . .
C15 C 0.6000(9) 0.8464(5) 0.6510(5) 0.050(3) Uani 1 1 d . . . . .
H15 H 0.634943 0.873172 0.671882 0.060 Uiso 1 1 calc R U . . .
C16 C 0.5294(8) 0.8663(6) 0.6242(5) 0.048(3) Uani 1 1 d . . . . .
H16 H 0.515429 0.907399 0.625058 0.058 Uiso 1 1 calc R U . . .
C17 C 0.4758(7) 0.8258(5) 0.5945(4) 0.034(2) Uani 1 1 d . . . . .
C18 C 0.3965(6) 0.8400(5) 0.5631(4) 0.040(2) Uani 1 1 d . . . . .
C19 C 0.3674(7) 0.8973(4) 0.5505(5) 0.038(2) Uani 1 1 d . . . . .
C20 C 0.2949(9) 0.9082(6) 0.5164(6) 0.054(3) Uani 1 1 d . . . . .
H20 H 0.273991 0.947126 0.509050 0.065 Uiso 1 1 calc R U . . .
C21 C 0.2563(7) 0.8572(6) 0.4945(5) 0.044(2) Uani 1 1 d . . . . .
C22 C 0.2816(7) 0.8008(5) 0.5052(5) 0.041(2) Uani 1 1 d . . . . .
H22 H 0.250594 0.768323 0.489629 0.049 Uiso 1 1 calc R U . . .
C23 C 0.3537(5) 0.7904(5) 0.5391(4) 0.0307(17) Uani 1 1 d . . . . .
C24 C 0.7024(7) 0.7612(7) 0.6747(5) 0.051(3) Uani 1 1 d . . . . .
C25 C 0.5101(6) 0.5944(4) 0.5586(5) 0.0361(18) Uani 1 1 d . . . . .
H25 H 0.518602 0.603087 0.519744 0.043 Uiso 1 1 calc R U . . .
C26 C 0.5488(7) 0.5440(5) 0.5804(6) 0.047(3) Uani 1 1 d . . . . .
H26 H 0.584159 0.519153 0.557732 0.056 Uiso 1 1 calc R U . . .
C27 C 0.5340(8) 0.5313(6) 0.6363(6) 0.053(3) Uani 1 1 d . . . . .
H27 H 0.558591 0.496702 0.652655 0.064 Uiso 1 1 calc R U . . .
C28 C 0.4840(7) 0.5684(6) 0.6689(5) 0.045(3) Uani 1 1 d . . . . .
H28 H 0.474238 0.559857 0.707662 0.054 Uiso 1 1 calc R U . . .
C29 C 0.4479(6) 0.6185(5) 0.6441(4) 0.035(2) Uani 1 1 d . . . . .
C30 C 0.3881(6) 0.6596(4) 0.6736(4) 0.034(2) Uani 1 1 d . . . . .
C31 C 0.3628(8) 0.6520(6) 0.7294(5) 0.051(3) Uani 1 1 d . . . . .
H31 H 0.386018 0.620685 0.751531 0.061 Uiso 1 1 calc R U . . .
C32 C 0.3023(8) 0.6915(6) 0.7523(5) 0.048(3) Uani 1 1 d . . . . .
H32 H 0.284842 0.686769 0.790419 0.058 Uiso 1 1 calc R U . . .
C33 C 0.2675(6) 0.7369(4) 0.7207(4) 0.0315(18) Uani 1 1 d . . . . .
C34 C 0.2982(6) 0.7418(4) 0.6654(4) 0.0290(17) Uani 1 1 d . . . . .
H34 H 0.276876 0.773445 0.642871 0.035 Uiso 1 1 calc R U . . .
C35 C 0.1311(7) 0.7586(4) 0.7745(4) 0.0327(19) Uani 1 1 d . . . . .
C36 C 0.2016(6) 0.7791(5) 0.7416(4) 0.035(2) Uani 1 1 d . . . . .
C37 C 0.2033(7) 0.8384(5) 0.7280(5) 0.041(2) Uani 1 1 d . . . . .
H37 H 0.249839 0.852910 0.705974 0.049 Uiso 1 1 calc R U . . .
C38 C 0.1395(8) 0.8785(5) 0.7453(5) 0.046(3) Uani 1 1 d . . . . .
H38 H 0.142899 0.919267 0.735017 0.055 Uiso 1 1 calc R U . . .
C39 C 0.0710(7) 0.8578(5) 0.7776(4) 0.039(2) Uani 1 1 d . . . . .
C40 C 0.0665(6) 0.7963(5) 0.7925(4) 0.037(2) Uani 1 1 d . . . . .
C41 C 0.0828(9) 0.6619(5) 0.7534(6) 0.053(3) Uani 1 1 d . . . . .
H41A H 0.111541 0.661897 0.716586 0.079 Uiso 1 1 calc R U . . .
H41B H 0.023598 0.676102 0.748971 0.079 Uiso 1 1 calc R U . . .
H41C H 0.082204 0.621418 0.768652 0.079 Uiso 1 1 calc R U . . .
C42 C 0.0101(12) 0.9533(7) 0.7850(9) 0.080(5) Uani 1 1 d . . . . .
H42A H 0.065093 0.968369 0.799259 0.120 Uiso 1 1 calc R U . . .
H42B H -0.037267 0.973968 0.803997 0.120 Uiso 1 1 calc R U . . .
H42C H 0.006498 0.960302 0.744296 0.120 Uiso 1 1 calc R U . . .
C43 C -0.0076(6) 0.7720(4) 0.8249(4) 0.0337(19) Uani 1 1 d . . . . .
C44 C -0.0871(8) 0.7671(5) 0.7991(4) 0.045(2) Uani 1 1 d . . . . .
H44 H -0.094413 0.782115 0.761934 0.054 Uiso 1 1 calc R U . . .
C45 C -0.1548(7) 0.7413(6) 0.8255(5) 0.050(3) Uani 1 1 d . . . . .
H45 H -0.208643 0.738854 0.806613 0.060 Uiso 1 1 calc R U . . .
C46 C -0.1468(7) 0.7179(6) 0.8806(5) 0.043(2) Uani 1 1 d . . . . .
H46 H -0.193483 0.697937 0.898195 0.052 Uiso 1 1 calc R U . . .
C47 C -0.0693(7) 0.7249(5) 0.9082(4) 0.040(2) Uani 1 1 d . . . . .
H47 H -0.063463 0.711943 0.946116 0.048 Uiso 1 1 calc R U . . .
C48 C 0.0007(7) 0.7509(5) 0.8805(4) 0.034(2) Uani 1 1 d . . . . .
C49 C 0.0878(8) 0.8267(5) 0.9652(4) 0.044(2) Uani 1 1 d D . . . .
H49 H 0.144309 0.831683 0.984828 0.053 Uiso 1 1 calc R U . . .
C50 C 0.0217(10) 0.8212(6) 1.0100(5) 0.060(3) Uani 1 1 d D . . . .
H50A H 0.034043 0.785590 1.033187 0.072 Uiso 1 1 calc R U . . .
H50B H -0.035510 0.815695 0.992345 0.072 Uiso 1 1 calc R U . . .
C51 C 0.0199(14) 0.8760(7) 1.0477(6) 0.082(5) Uani 1 1 d D . . . .
H51A H 0.075522 0.880393 1.067552 0.098 Uiso 1 1 calc R U . . .
H51B H -0.026258 0.872184 1.076217 0.098 Uiso 1 1 calc R U . . .
C52 C 0.0032(12) 0.9306(6) 1.0099(6) 0.071(4) Uani 1 1 d D . . . .
H52A H -0.053212 0.926108 0.991006 0.086 Uiso 1 1 calc R U . . .
H52B H 0.000669 0.966765 1.033715 0.086 Uiso 1 1 calc R U . . .
C53 C 0.0703(8) 0.9380(6) 0.9672(6) 0.058(3) Uani 1 1 d D . . . .
H53A H 0.126662 0.943517 0.985926 0.069 Uiso 1 1 calc R U . . .
H53B H 0.058256 0.974012 0.944462 0.069 Uiso 1 1 calc R U . . .
C54 C 0.0744(8) 0.8837(5) 0.9283(5) 0.048(3) Uani 1 1 d D . . . .
H54A H 0.122531 0.887995 0.901325 0.058 Uiso 1 1 calc R U . . .
H54B H 0.020218 0.880217 0.906575 0.058 Uiso 1 1 calc R U . . .
C55 C 0.1256(8) 0.6988(5) 0.9646(6) 0.057(2) Uani 0.68(4) 1 d D U P A 1
H55 H 0.082689 0.696501 0.995946 0.069 Uiso 0.68(4) 1 calc R U P A 1
C56 C 0.1285(17) 0.6404(8) 0.9364(10) 0.060(3) Uani 0.68(4) 1 d D U P A 1
H56A H 0.171699 0.641593 0.905732 0.072 Uiso 0.68(4) 1 calc R U P A 1
H56B H 0.071741 0.632034 0.919196 0.072 Uiso 0.68(4) 1 calc R U P A 1
C57 C 0.1514(15) 0.5903(9) 0.9776(12) 0.062(3) Uani 0.68(4) 1 d D U P A 1
H57A H 0.155666 0.552088 0.957001 0.074 Uiso 0.68(4) 1 calc R U P A 1
H57B H 0.105953 0.586453 1.006563 0.074 Uiso 0.68(4) 1 calc R U P A 1
C58 C 0.2382(16) 0.6048(10) 1.0059(12) 0.064(4) Uani 0.68(4) 1 d D U P A 1
H58A H 0.252836 0.572965 1.033100 0.076 Uiso 0.68(4) 1 calc R U P A 1
H58B H 0.283936 0.606134 0.976900 0.076 Uiso 0.68(4) 1 calc R U P A 1
C59 C 0.2348(18) 0.6615(10) 1.0352(10) 0.065(3) Uani 0.68(4) 1 d D U P A 1
H59A H 0.290042 0.668821 1.054824 0.078 Uiso 0.68(4) 1 calc R U P A 1
H59B H 0.188421 0.660762 1.063824 0.078 Uiso 0.68(4) 1 calc R U P A 1
C60 C 0.2174(15) 0.7121(10) 0.9916(12) 0.062(3) Uani 0.68(4) 1 d D U P A 1
H60A H 0.262405 0.712261 0.962073 0.075 Uiso 0.68(4) 1 calc R U P A 1
H60B H 0.217381 0.751317 1.010612 0.075 Uiso 0.68(4) 1 calc R U P A 1
C55X C 0.1256(8) 0.6988(5) 0.9646(6) 0.057(2) Uani 0.32(4) 1 d D U P A 2
H55X H 0.077943 0.692104 0.992193 0.069 Uiso 0.32(4) 1 calc R U P A 2
C56X C 0.131(3) 0.6457(12) 0.9253(15) 0.059(4) Uani 0.32(4) 1 d D U P A 2
H56C H 0.162608 0.657397 0.890988 0.071 Uiso 0.32(4) 1 calc R U P A 2
H56D H 0.071451 0.634845 0.913569 0.071 Uiso 0.32(4) 1 calc R U P A 2
C57X C 0.173(3) 0.5911(9) 0.951(2) 0.062(4) Uani 0.32(4) 1 d D U P A 2
H57C H 0.185760 0.562327 0.920144 0.074 Uiso 0.32(4) 1 calc R U P A 2
H57D H 0.132700 0.571901 0.977162 0.074 Uiso 0.32(4) 1 calc R U P A 2
C58X C 0.257(2) 0.6044(16) 0.982(2) 0.065(4) Uani 0.32(4) 1 d D U P A 2
H58C H 0.273680 0.568756 1.003869 0.078 Uiso 0.32(4) 1 calc R U P A 2
H58D H 0.302645 0.612236 0.954059 0.078 Uiso 0.32(4) 1 calc R U P A 2
C59X C 0.251(3) 0.6571(16) 1.0220(17) 0.064(4) Uani 0.32(4) 1 d D U P A 2
H59C H 0.309996 0.668132 1.033927 0.077 Uiso 0.32(4) 1 calc R U P A 2
H59D H 0.219095 0.644715 1.056159 0.077 Uiso 0.32(4) 1 calc R U P A 2
C60X C 0.208(2) 0.7117(12) 0.997(2) 0.062(4) Uani 0.32(4) 1 d D U P A 2
H60C H 0.193891 0.739534 1.028241 0.074 Uiso 0.32(4) 1 calc R U P A 2
H60D H 0.248674 0.731847 0.971712 0.074 Uiso 0.32(4) 1 calc R U P A 2
P2 P 0.1645(3) 0.47501(17) 0.33558(16) 0.0667(10) Uani 1 1 d . . . . .
F11 F 0.0891(8) 0.5036(5) 0.3714(5) 0.107(4) Uani 1 1 d . . . . .
F12 F 0.2115(8) 0.5347(5) 0.3278(5) 0.093(3) Uani 1 1 d . . . . .
F13 F 0.2425(7) 0.4435(6) 0.3055(6) 0.111(4) Uani 1 1 d . . . . .
F14 F 0.1297(13) 0.4128(5) 0.3459(4) 0.135(7) Uani 1 1 d . . . . .
F15 F 0.2196(14) 0.4709(7) 0.3947(7) 0.165(8) Uani 1 1 d . . . . .
F16 F 0.1153(8) 0.4823(4) 0.2790(4) 0.096(4) Uani 1 1 d . . . . .
P3 P 0.6433(2) 0.37692(16) 0.54742(16) 0.0579(8) Uani 1 1 d . . . . .
F17 F 0.5960(8) 0.4000(4) 0.6024(4) 0.084(3) Uani 1 1 d . . . . .
F18 F 0.5720(6) 0.4066(6) 0.5077(5) 0.101(4) Uani 1 1 d . . . . .
F19 F 0.6926(6) 0.3534(4) 0.4934(4) 0.072(2) Uani 1 1 d . . . . .
F20 F 0.7139(10) 0.3463(6) 0.5871(5) 0.109(4) Uani 1 1 d . . . . .
F21 F 0.6979(7) 0.4355(5) 0.5467(6) 0.106(4) Uani 1 1 d . . . . .
F22 F 0.5865(9) 0.3186(4) 0.5485(4) 0.095(3) Uani 1 1 d . . . . .
C1S C -0.1906(10) 0.5901(8) 0.6641(6) 0.065(4) Uani 1 1 d . . . . .
H1S H -0.239954 0.618257 0.659953 0.078 Uiso 1 1 calc R U . . .
Cl1 Cl -0.1052(3) 0.6202(3) 0.6282(2) 0.1070(18) Uani 1 1 d . . . . .
Cl2 Cl -0.1684(5) 0.5844(3) 0.7353(2) 0.112(2) Uani 1 1 d . . . . .
Cl3 Cl -0.2232(3) 0.5215(2) 0.63544(19) 0.0820(12) Uani 1 1 d . . . . .
C2S C 0.6148(15) 0.5402(9) 0.8275(7) 0.088(6) Uani 1 1 d . . . . .
H2S H 0.563226 0.534389 0.852158 0.106 Uiso 1 1 calc R U . . .
Cl4 Cl 0.7067(3) 0.5487(3) 0.8726(3) 0.115(2) Uani 1 1 d . . . . .
Cl5 Cl 0.6201(5) 0.4812(3) 0.7822(2) 0.112(2) Uani 1 1 d . . . . .
Cl6 Cl 0.6020(4) 0.6086(2) 0.7916(2) 0.0955(14) Uani 1 1 d . . . . .
C3S C 0.0295(16) 1.0129(9) 0.5975(9) 0.094(6) Uani 1 1 d . . . . .
H3S H 0.014842 1.030055 0.559751 0.113 Uiso 1 1 calc R U . . .
Cl7 Cl 0.0984(5) 0.9511(2) 0.5889(2) 0.1025(16) Uani 1 1 d . . . . .
Cl8 Cl -0.0651(5) 0.9906(5) 0.6323(5) 0.171(4) Uani 1 1 d . . . . .
Cl9 Cl 0.0701(4) 1.0666(3) 0.6397(3) 0.119(2) Uani 1 1 d . . . . .
C4S C 0.5068(15) 0.2761(14) 0.6715(13) 0.119(2) Uani 0.607(7) 1 d D U P B 1
H4S H 0.517043 0.306842 0.641790 0.143 Uiso 0.607(7) 1 calc R U P B 1
Cl21 Cl 0.5456(8) 0.3157(6) 0.7332(5) 0.120(2) Uani 0.607(7) 1 d D U P B 1
Cl22 Cl 0.3996(8) 0.2628(5) 0.6613(5) 0.123(2) Uani 0.607(7) 1 d D U P B 1
Cl23 Cl 0.5722(7) 0.2187(5) 0.6461(4) 0.111(2) Uani 0.607(7) 1 d D U P B 1
C4X C 0.474(2) 0.3263(12) 0.6788(15) 0.121(2) Uani 0.393(7) 1 d D U P B 2
H4X H 0.518883 0.333731 0.649449 0.145 Uiso 0.393(7) 1 calc R U P B 2
Cl4X Cl 0.4426(12) 0.3918(7) 0.7114(7) 0.121(3) Uani 0.393(7) 1 d D U P B 2
Cl5X Cl 0.3777(12) 0.2992(8) 0.6483(7) 0.126(2) Uani 0.393(7) 1 d D U P B 2
Cl6X Cl 0.5112(13) 0.2776(8) 0.7306(7) 0.120(2) Uani 0.393(7) 1 d D U P B 2
C5S C 0.2930(15) 0.4497(11) 0.6845(17) 0.100(3) Uani 0.441(10) 1 d D U P C 1
H5S H 0.303786 0.460064 0.724940 0.120 Uiso 0.441(10) 1 calc R U P C 1
Cl31 Cl 0.2135(9) 0.3948(6) 0.6817(7) 0.099(3) Uani 0.441(10) 1 d D U P C 1
Cl32 Cl 0.2595(8) 0.5132(5) 0.6492(7) 0.101(3) Uani 0.441(10) 1 d D U P C 1
Cl33 Cl 0.3884(7) 0.4234(5) 0.6550(7) 0.103(3) Uani 0.441(10) 1 d D U P C 1
C5X C 0.267(2) 0.4782(11) 0.6655(14) 0.114(3) Uani 0.559(10) 1 d D U P C 2
H5X H 0.310624 0.470666 0.695359 0.136 Uiso 0.559(10) 1 calc R U P C 2
Cl1X Cl 0.3197(7) 0.4898(5) 0.6017(6) 0.112(3) Uani 0.559(10) 1 d D U P C 2
Cl2X Cl 0.2108(7) 0.5446(5) 0.6826(6) 0.117(3) Uani 0.559(10) 1 d D U P C 2
Cl3X Cl 0.1983(8) 0.4175(5) 0.6626(7) 0.111(3) Uani 0.559(10) 1 d D U P C 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'
F F 0.0171 0.0103 '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'
N N 0.0061 0.0033 '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'
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
C23 Ir1 C11 88.1(4) . . ?
C23 Ir1 N1 96.1(4) . . ?
C11 Ir1 N1 80.2(4) . . ?
C23 Ir1 N2 80.2(4) . . ?
C11 Ir1 N2 97.2(3) . . ?
N1 Ir1 N2 175.6(3) . . ?
C23 Ir1 N3 174.1(3) . . ?
C11 Ir1 N3 97.1(4) . . ?
N1 Ir1 N3 87.6(3) . . ?
N2 Ir1 N3 96.2(3) . . ?
C23 Ir1 N4 97.2(3) . . ?
C11 Ir1 N4 174.4(4) . . ?
N1 Ir1 N4 97.5(3) . . ?
N2 Ir1 N4 85.5(3) . . ?
N3 Ir1 N4 77.7(3) . . ?
C49 P1 C48 110.4(5) . . ?
C49 P1 C55X 108.3(5) . . ?
C48 P1 C55X 113.0(5) . . ?
C49 P1 C55 108.3(5) . . ?
C48 P1 C55 113.0(5) . . ?
C49 P1 H1P 111(5) . . ?
C48 P1 H1P 111(5) . . ?
C55X P1 H1P 102(5) . . ?
C55 P1 H1P 102(5) . . ?
C35 O1 C41 114.5(9) . . ?
C39 O2 C42 116.3(11) . . ?
C1 N1 C5 120.2(8) . . ?
C1 N1 Ir1 122.6(6) . . ?
C5 N1 Ir1 117.2(6) . . ?
C13 N2 C17 120.6(8) . . ?
C13 N2 Ir1 122.9(7) . . ?
C17 N2 Ir1 116.3(7) . . ?
C25 N3 C29 118.9(9) . . ?
C25 N3 Ir1 125.7(7) . . ?
C29 N3 Ir1 115.4(6) . . ?
C34 N4 C30 119.3(8) . . ?
C34 N4 Ir1 126.0(6) . . ?
C30 N4 Ir1 114.6(6) . . ?
N1 C1 C2 120.6(9) . . ?
N1 C1 H1 119.7 . . ?
C2 C1 H1 119.7 . . ?
C3 C2 C1 119.7(10) . . ?
C3 C2 C12 122.0(10) . . ?
C1 C2 C12 118.3(10) . . ?
C2 C3 C4 121.1(10) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C3 C4 C5 118.6(11) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
N1 C5 C4 119.9(10) . . ?
N1 C5 C6 112.7(8) . . ?
C4 C5 C6 127.4(9) . . ?
C7 C6 C11 118.3(9) . . ?
C7 C6 C5 126.3(9) . . ?
C11 C6 C5 115.3(8) . . ?
F4 C7 C8 116.4(9) . . ?
F4 C7 C6 119.6(10) . . ?
C8 C7 C6 124.0(10) . . ?
C7 C8 C9 115.1(9) . . ?
C7 C8 H8 122.5 . . ?
C9 C8 H8 122.5 . . ?
F5 C9 C10 119.5(10) . . ?
F5 C9 C8 115.9(9) . . ?
C10 C9 C8 124.6(10) . . ?
C9 C10 C11 119.6(10) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C10 C11 C6 118.5(8) . . ?
C10 C11 Ir1 127.2(7) . . ?
C6 C11 Ir1 114.3(7) . . ?
F2 C12 F1 105.1(11) . . ?
F2 C12 F3 105.4(10) . . ?
F1 C12 F3 106.9(11) . . ?
F2 C12 C2 112.3(10) . . ?
F1 C12 C2 115.0(9) . . ?
F3 C12 C2 111.4(10) . . ?
N2 C13 C14 121.8(10) . . ?
N2 C13 H13 119.1 . . ?
C14 C13 H13 119.1 . . ?
C13 C14 C15 118.2(10) . . ?
C13 C14 C24 119.5(11) . . ?
C15 C14 C24 122.3(10) . . ?
C16 C15 C14 119.9(10) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C15 C16 C17 120.0(11) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
N2 C17 C16 119.6(10) . . ?
N2 C17 C18 113.4(9) . . ?
C16 C17 C18 127.0(10) . . ?
C19 C18 C23 119.2(10) . . ?
C19 C18 C17 125.3(10) . . ?
C23 C18 C17 115.1(9) . . ?
F10 C19 C18 120.3(9) . . ?
F10 C19 C20 116.9(10) . . ?
C18 C19 C20 122.8(11) . . ?
C21 C20 C19 114.5(11) . . ?
C21 C20 H20 122.7 . . ?
C19 C20 H20 122.7 . . ?
C22 C21 F9 119.8(11) . . ?
C22 C21 C20 125.1(11) . . ?
F9 C21 C20 115.0(11) . . ?
C21 C22 C23 119.9(11) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 C18 118.3(10) . . ?
C22 C23 Ir1 127.4(8) . . ?
C18 C23 Ir1 114.3(7) . . ?
F7 C24 F6 108.0(10) . . ?
F7 C24 F8 106.4(10) . . ?
F6 C24 F8 106.7(12) . . ?
F7 C24 C14 112.8(12) . . ?
F6 C24 C14 111.8(9) . . ?
F8 C24 C14 110.7(9) . . ?
N3 C25 C26 123.7(11) . . ?
N3 C25 H25 118.1 . . ?
C26 C25 H25 118.1 . . ?
C27 C26 C25 117.2(11) . . ?
C27 C26 H26 121.4 . . ?
C25 C26 H26 121.4 . . ?
C26 C27 C28 120.7(11) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C27 C28 C29 118.7(11) . . ?
C27 C28 H28 120.6 . . ?
C29 C28 H28 120.6 . . ?
N3 C29 C28 120.7(9) . . ?
N3 C29 C30 115.4(8) . . ?
C28 C29 C30 123.8(9) . . ?
N4 C30 C31 120.3(9) . . ?
N4 C30 C29 116.4(8) . . ?
C31 C30 C29 123.3(9) . . ?
C30 C31 C32 118.7(10) . . ?
C30 C31 H31 120.7 . . ?
C32 C31 H31 120.7 . . ?
C33 C32 C31 121.5(10) . . ?
C33 C32 H32 119.3 . . ?
C31 C32 H32 119.3 . . ?
C32 C33 C34 115.7(9) . . ?
C32 C33 C36 124.3(9) . . ?
C34 C33 C36 120.0(9) . . ?
N4 C34 C33 124.5(9) . . ?
N4 C34 H34 117.7 . . ?
C33 C34 H34 117.7 . . ?
O1 C35 C40 118.3(9) . . ?
O1 C35 C36 119.6(9) . . ?
C40 C35 C36 122.0(9) . . ?
C37 C36 C35 117.3(9) . . ?
C37 C36 C33 122.0(9) . . ?
C35 C36 C33 120.6(9) . . ?
C36 C37 C38 122.8(10) . . ?
C36 C37 H37 118.6 . . ?
C38 C37 H37 118.6 . . ?
C39 C38 C37 119.1(10) . . ?
C39 C38 H38 120.4 . . ?
C37 C38 H38 120.4 . . ?
O2 C39 C38 124.9(10) . . ?
O2 C39 C40 115.3(10) . . ?
C38 C39 C40 119.8(10) . . ?
C35 C40 C39 118.8(9) . . ?
C35 C40 C43 119.7(9) . . ?
C39 C40 C43 121.4(9) . . ?
O1 C41 H41A 109.5 . . ?
O1 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
O1 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O2 C42 H42A 109.5 . . ?
O2 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
O2 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C48 118.1(10) . . ?
C44 C43 C40 119.5(9) . . ?
C48 C43 C40 122.4(9) . . ?
C45 C44 C43 121.5(10) . . ?
C45 C44 H44 119.2 . . ?
C43 C44 H44 119.2 . . ?
C44 C45 C46 121.1(11) . . ?
C44 C45 H45 119.4 . . ?
C46 C45 H45 119.4 . . ?
C47 C46 C45 118.2(10) . . ?
C47 C46 H46 120.9 . . ?
C45 C46 H46 120.9 . . ?
C46 C47 C48 120.3(10) . . ?
C46 C47 H47 119.8 . . ?
C48 C47 H47 119.8 . . ?
C47 C48 C43 120.6(10) . . ?
C47 C48 P1 117.7(7) . . ?
C43 C48 P1 121.5(8) . . ?
C50 C49 C54 112.1(10) . . ?
C50 C49 P1 114.4(9) . . ?
C54 C49 P1 110.0(7) . . ?
C50 C49 H49 106.6 . . ?
C54 C49 H49 106.6 . . ?
P1 C49 H49 106.6 . . ?
C49 C50 C51 111.4(13) . . ?
C49 C50 H50A 109.4 . . ?
C51 C50 H50A 109.4 . . ?
C49 C50 H50B 109.4 . . ?
C51 C50 H50B 109.4 . . ?
H50A C50 H50B 108.0 . . ?
C50 C51 C52 107.9(11) . . ?
C50 C51 H51A 110.1 . . ?
C52 C51 H51A 110.1 . . ?
C50 C51 H51B 110.1 . . ?
C52 C51 H51B 110.1 . . ?
H51A C51 H51B 108.4 . . ?
C53 C52 C51 111.8(13) . . ?
C53 C52 H52A 109.2 . . ?
C51 C52 H52A 109.2 . . ?
C53 C52 H52B 109.2 . . ?
C51 C52 H52B 109.2 . . ?
H52A C52 H52B 107.9 . . ?
C52 C53 C54 110.8(11) . . ?
C52 C53 H53A 109.5 . . ?
C54 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C54 C53 H53B 109.5 . . ?
H53A C53 H53B 108.1 . . ?
C53 C54 C49 108.8(10) . . ?
C53 C54 H54A 109.9 . . ?
C49 C54 H54A 109.9 . . ?
C53 C54 H54B 109.9 . . ?
C49 C54 H54B 109.9 . . ?
H54A C54 H54B 108.3 . . ?
C56 C55 C60 108.8(16) . . ?
C56 C55 P1 116.4(11) . . ?
C60 C55 P1 107.2(11) . . ?
C56 C55 H55 108.1 . . ?
C60 C55 H55 108.1 . . ?
P1 C55 H55 108.1 . . ?
C55 C56 C57 111.9(16) . . ?
C55 C56 H56A 109.2 . . ?
C57 C56 H56A 109.2 . . ?
C55 C56 H56B 109.2 . . ?
C57 C56 H56B 109.2 . . ?
H56A C56 H56B 107.9 . . ?
C56 C57 C58 109.0(17) . . ?
C56 C57 H57A 109.9 . . ?
C58 C57 H57A 109.9 . . ?
C56 C57 H57B 109.9 . . ?
C58 C57 H57B 109.9 . . ?
H57A C57 H57B 108.3 . . ?
C59 C58 C57 111.3(18) . . ?
C59 C58 H58A 109.4 . . ?
C57 C58 H58A 109.4 . . ?
C59 C58 H58B 109.4 . . ?
C57 C58 H58B 109.4 . . ?
H58A C58 H58B 108.0 . . ?
C58 C59 C60 109.2(17) . . ?
C58 C59 H59A 109.8 . . ?
C60 C59 H59A 109.8 . . ?
C58 C59 H59B 109.8 . . ?
C60 C59 H59B 109.8 . . ?
H59A C59 H59B 108.3 . . ?
C59 C60 C55 106.5(17) . . ?
C59 C60 H60A 110.4 . . ?
C55 C60 H60A 110.4 . . ?
C59 C60 H60B 110.4 . . ?
C55 C60 H60B 110.4 . . ?
H60A C60 H60B 108.6 . . ?
C60X C55X C56X 114.9(16) . . ?
C60X C55X P1 110.0(17) . . ?
C56X C55X P1 106.0(14) . . ?
C60X C55X H55X 108.6 . . ?
C56X C55X H55X 108.6 . . ?
P1 C55X H55X 108.6 . . ?
C55X C56X C57X 114.5(15) . . ?
C55X C56X H56C 108.6 . . ?
C57X C56X H56C 108.6 . . ?
C55X C56X H56D 108.6 . . ?
C57X C56X H56D 108.6 . . ?
H56C C56X H56D 107.6 . . ?
C56X C57X C58X 114.0(16) . . ?
C56X C57X H57C 108.8 . . ?
C58X C57X H57C 108.8 . . ?
C56X C57X H57D 108.7 . . ?
C58X C57X H57D 108.7 . . ?
H57C C57X H57D 107.6 . . ?
C59X C58X C57X 114.1(16) . . ?
C59X C58X H58C 108.7 . . ?
C57X C58X H58C 108.7 . . ?
C59X C58X H58D 108.7 . . ?
C57X C58X H58D 108.7 . . ?
H58C C58X H58D 107.6 . . ?
C58X C59X C60X 114.4(17) . . ?
C58X C59X H59C 108.6 . . ?
C60X C59X H59C 108.6 . . ?
C58X C59X H59D 108.6 . . ?
C60X C59X H59D 108.6 . . ?
H59C C59X H59D 107.6 . . ?
C55X C60X C59X 114.7(16) . . ?
C55X C60X H60C 108.6 . . ?
C59X C60X H60C 108.6 . . ?
C55X C60X H60D 108.6 . . ?
C59X C60X H60D 108.6 . . ?
H60C C60X H60D 107.6 . . ?
F14 P2 F12 172.3(9) . . ?
F14 P2 F16 93.5(7) . . ?
F12 P2 F16 92.2(6) . . ?
F14 P2 F13 86.1(8) . . ?
F12 P2 F13 88.5(7) . . ?
F16 P2 F13 92.1(7) . . ?
F14 P2 F11 91.4(8) . . ?
F12 P2 F11 93.5(6) . . ?
F16 P2 F11 93.2(7) . . ?
F13 P2 F11 174.4(8) . . ?
F14 P2 F15 89.8(9) . . ?
F12 P2 F15 84.5(9) . . ?
F16 P2 F15 176.7(9) . . ?
F13 P2 F15 87.7(9) . . ?
F11 P2 F15 87.2(9) . . ?
F21 P3 F22 178.8(7) . . ?
F21 P3 F19 90.5(6) . . ?
F22 P3 F19 90.4(5) . . ?
F21 P3 F17 89.2(6) . . ?
F22 P3 F17 89.9(6) . . ?
F19 P3 F17 178.6(6) . . ?
F21 P3 F20 89.8(8) . . ?
F22 P3 F20 90.9(8) . . ?
F19 P3 F20 90.0(6) . . ?
F17 P3 F20 88.7(6) . . ?
F21 P3 F18 91.0(7) . . ?
F22 P3 F18 88.2(7) . . ?
F19 P3 F18 89.9(6) . . ?
F17 P3 F18 91.4(7) . . ?
F20 P3 F18 179.1(8) . . ?
Cl1 C1S Cl2 111.1(9) . . ?
Cl1 C1S Cl3 112.2(8) . . ?
Cl2 C1S Cl3 111.6(10) . . ?
Cl1 C1S H1S 107.2 . . ?
Cl2 C1S H1S 107.2 . . ?
Cl3 C1S H1S 107.2 . . ?
Cl5 C2S Cl6 112.2(10) . . ?
Cl5 C2S Cl4 114.7(12) . . ?
Cl6 C2S Cl4 106.5(12) . . ?
Cl5 C2S H2S 107.7 . . ?
Cl6 C2S H2S 107.7 . . ?
Cl4 C2S H2S 107.7 . . ?
Cl9 C3S Cl8 103.8(14) . . ?
Cl9 C3S Cl7 113.8(13) . . ?
Cl8 C3S Cl7 109.7(11) . . ?
Cl9 C3S H3S 109.8 . . ?
Cl8 C3S H3S 109.8 . . ?
Cl7 C3S H3S 109.8 . . ?
Cl22 C4S Cl23 112.8(14) . . ?
Cl22 C4S Cl21 121.6(16) . . ?
Cl23 C4S Cl21 116.5(13) . . ?
Cl22 C4S H4S 100.1 . . ?
Cl23 C4S H4S 100.1 . . ?
Cl21 C4S H4S 100.1 . . ?
Cl4X C4X Cl6X 108.3(19) . . ?
Cl4X C4X Cl5X 103.7(19) . . ?
Cl6X C4X Cl5X 111(2) . . ?
Cl4X C4X H4X 111.3 . . ?
Cl6X C4X H4X 111.3 . . ?
Cl5X C4X H4X 111.3 . . ?
Cl32 C5S Cl33 109.9(18) . . ?
Cl32 C5S Cl31 110.5(17) . . ?
Cl33 C5S Cl31 110.2(17) . . ?
Cl32 C5S H5S 108.7 . . ?
Cl33 C5S H5S 108.7 . . ?
Cl31 C5S H5S 108.7 . . ?
Cl3X C5X Cl1X 112.1(17) . . ?
Cl3X C5X Cl2X 112.0(16) . . ?
Cl1X C5X Cl2X 107.7(17) . . ?
Cl3X C5X H5X 108.3 . . ?
Cl1X C5X H5X 108.3 . . ?
Cl2X C5X H5X 108.3 . . ?
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
Ir1 C23 2.004(10) . ?
Ir1 C11 2.007(8) . ?
Ir1 N1 2.044(7) . ?
Ir1 N2 2.054(7) . ?
Ir1 N3 2.133(8) . ?
Ir1 N4 2.135(7) . ?
P1 C49 1.803(11) . ?
P1 C48 1.805(11) . ?
P1 C55X 1.818(12) . ?
P1 C55 1.818(12) . ?
P1 H1P 1.52(13) . ?
O1 C35 1.373(12) . ?
O1 C41 1.428(15) . ?
O2 C39 1.360(13) . ?
O2 C42 1.410(18) . ?
N1 C1 1.352(12) . ?
N1 C5 1.355(12) . ?
N2 C13 1.346(12) . ?
N2 C17 1.348(14) . ?
N3 C25 1.321(13) . ?
N3 C29 1.363(13) . ?
N4 C34 1.327(12) . ?
N4 C30 1.367(12) . ?
F1 C12 1.335(15) . ?
F2 C12 1.323(14) . ?
F3 C12 1.344(14) . ?
F4 C7 1.353(13) . ?
F5 C9 1.362(12) . ?
F6 C24 1.328(16) . ?
F7 C24 1.327(14) . ?
F8 C24 1.337(14) . ?
F9 C21 1.357(13) . ?
F10 C19 1.355(13) . ?
C1 C2 1.393(14) . ?
C1 H1 0.9500 . ?
C2 C3 1.345(17) . ?
C2 C12 1.487(15) . ?
C3 C4 1.369(17) . ?
C3 H3 0.9500 . ?
C4 C5 1.416(14) . ?
C4 H4 0.9500 . ?
C5 C6 1.475(15) . ?
C6 C7 1.400(14) . ?
C6 C11 1.423(13) . ?
C7 C8 1.375(16) . ?
C8 C9 1.391(16) . ?
C8 H8 0.9500 . ?
C9 C10 1.368(14) . ?
C10 C11 1.394(14) . ?
C10 H10 0.9500 . ?
C13 C14 1.382(14) . ?
C13 H13 0.9500 . ?
C14 C15 1.413(18) . ?
C14 C24 1.501(15) . ?
C15 C16 1.346(18) . ?
C15 H15 0.9500 . ?
C16 C17 1.422(15) . ?
C16 H16 0.9500 . ?
C17 C18 1.475(15) . ?
C18 C19 1.398(14) . ?
C18 C23 1.419(15) . ?
C19 C20 1.408(17) . ?
C20 C21 1.396(19) . ?
C20 H20 0.9500 . ?
C21 C22 1.352(16) . ?
C22 C23 1.399(14) . ?
C22 H22 0.9500 . ?
C25 C26 1.384(15) . ?
C25 H25 0.9500 . ?
C26 C27 1.376(19) . ?
C26 H26 0.9500 . ?
C27 C28 1.378(18) . ?
C27 H27 0.9500 . ?
C28 C29 1.391(15) . ?
C28 H28 0.9500 . ?
C29 C30 1.486(14) . ?
C30 C31 1.390(14) . ?
C31 C32 1.404(16) . ?
C31 H31 0.9500 . ?
C32 C33 1.377(14) . ?
C32 H32 0.9500 . ?
C33 C34 1.400(12) . ?
C33 C36 1.483(14) . ?
C34 H34 0.9500 . ?
C35 C40 1.381(14) . ?
C35 C36 1.422(13) . ?
C36 C37 1.373(15) . ?
C37 C38 1.402(17) . ?
C37 H37 0.9500 . ?
C38 C39 1.392(16) . ?
C38 H38 0.9500 . ?
C39 C40 1.430(15) . ?
C40 C43 1.490(14) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.384(15) . ?
C43 C48 1.406(13) . ?
C44 C45 1.355(17) . ?
C44 H44 0.9500 . ?
C45 C46 1.415(17) . ?
C45 H45 0.9500 . ?
C46 C47 1.379(15) . ?
C46 H46 0.9500 . ?
C47 C48 1.399(15) . ?
C47 H47 0.9500 . ?
C49 C50 1.483(17) . ?
C49 C54 1.565(15) . ?
C49 H49 1.0000 . ?
C50 C51 1.524(17) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.54(2) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.46(2) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.532(16) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.48(2) . ?
C55 C60 1.59(2) . ?
C55 H55 1.0000 . ?
C56 C57 1.53(2) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.54(2) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.45(2) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.56(2) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C55X C60X 1.517(13) . ?
C55X C56X 1.519(13) . ?
C55X H55X 1.0000 . ?
C56X C57X 1.522(13) . ?
C56X H56C 0.9900 . ?
C56X H56D 0.9900 . ?
C57X C58X 1.523(13) . ?
C57X H57C 0.9900 . ?
C57X H57D 0.9900 . ?
C58X C59X 1.520(13) . ?
C58X H58C 0.9900 . ?
C58X H58D 0.9900 . ?
C59X C60X 1.520(13) . ?
C59X H59C 0.9900 . ?
C59X H59D 0.9900 . ?
C60X H60C 0.9900 . ?
C60X H60D 0.9900 . ?
P2 F14 1.520(13) . ?
P2 F12 1.541(12) . ?
P2 F16 1.553(9) . ?
P2 F13 1.574(13) . ?
P2 F11 1.585(12) . ?
P2 F15 1.645(15) . ?
P3 F21 1.566(11) . ?
P3 F22 1.582(11) . ?
P3 F19 1.582(10) . ?
P3 F17 1.584(10) . ?
P3 F20 1.600(13) . ?
P3 F18 1.601(11) . ?
C1S Cl1 1.715(17) . ?
C1S Cl2 1.728(16) . ?
C1S Cl3 1.760(17) . ?
C1S H1S 1.0000 . ?
C2S Cl5 1.71(2) . ?
C2S Cl6 1.771(19) . ?
C2S Cl4 1.80(2) . ?
C2S H2S 1.0000 . ?
C3S Cl9 1.69(2) . ?
C3S Cl8 1.76(2) . ?
C3S Cl7 1.77(2) . ?
C3S H3S 1.0000 . ?
C4S Cl22 1.71(2) . ?
C4S Cl23 1.75(2) . ?
C4S Cl21 1.82(2) . ?
C4S H4S 1.0000 . ?
C4X Cl4X 1.73(3) . ?
C4X Cl6X 1.74(3) . ?
C4X Cl5X 1.77(3) . ?
C4X H4X 1.0000 . ?
C5S Cl32 1.73(2) . ?
C5S Cl33 1.74(3) . ?
C5S Cl31 1.75(2) . ?
C5S H5S 1.0000 . ?
C5X Cl3X 1.73(2) . ?
C5X Cl1X 1.74(2) . ?
C5X Cl2X 1.77(2) . ?
C5X H5X 1.0000 . ?
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
C5 N1 C1 C2 1.0(15) . . . . ?
Ir1 N1 C1 C2 -176.6(8) . . . . ?
N1 C1 C2 C3 0.4(17) . . . . ?
N1 C1 C2 C12 -178.4(10) . . . . ?
C1 C2 C3 C4 0(2) . . . . ?
C12 C2 C3 C4 178.5(12) . . . . ?
C2 C3 C4 C5 -1(2) . . . . ?
C1 N1 C5 C4 -2.5(15) . . . . ?
Ir1 N1 C5 C4 175.3(9) . . . . ?
C1 N1 C5 C6 177.3(9) . . . . ?
Ir1 N1 C5 C6 -5.0(11) . . . . ?
C3 C4 C5 N1 2.5(18) . . . . ?
C3 C4 C5 C6 -177.2(11) . . . . ?
N1 C5 C6 C7 -175.6(10) . . . . ?
C4 C5 C6 C7 4.1(18) . . . . ?
N1 C5 C6 C11 3.9(13) . . . . ?
C4 C5 C6 C11 -176.4(11) . . . . ?
C11 C6 C7 F4 -177.6(10) . . . . ?
C5 C6 C7 F4 1.9(17) . . . . ?
C11 C6 C7 C8 -0.2(17) . . . . ?
C5 C6 C7 C8 179.3(11) . . . . ?
F4 C7 C8 C9 177.0(10) . . . . ?
C6 C7 C8 C9 -0.5(17) . . . . ?
C7 C8 C9 F5 179.4(10) . . . . ?
C7 C8 C9 C10 0.9(17) . . . . ?
F5 C9 C10 C11 -179.0(9) . . . . ?
C8 C9 C10 C11 -0.6(18) . . . . ?
C9 C10 C11 C6 -0.2(15) . . . . ?
C9 C10 C11 Ir1 -177.9(8) . . . . ?
C7 C6 C11 C10 0.5(15) . . . . ?
C5 C6 C11 C10 -179.0(9) . . . . ?
C7 C6 C11 Ir1 178.5(8) . . . . ?
C5 C6 C11 Ir1 -1.0(11) . . . . ?
C3 C2 C12 F2 65.8(16) . . . . ?
C1 C2 C12 F2 -115.4(12) . . . . ?
C3 C2 C12 F1 -174.0(12) . . . . ?
C1 C2 C12 F1 4.8(17) . . . . ?
C3 C2 C12 F3 -52.1(17) . . . . ?
C1 C2 C12 F3 126.6(12) . . . . ?
C17 N2 C13 C14 1.0(14) . . . . ?
Ir1 N2 C13 C14 -172.6(7) . . . . ?
N2 C13 C14 C15 1.3(15) . . . . ?
N2 C13 C14 C24 -178.3(9) . . . . ?
C13 C14 C15 C16 -2.8(17) . . . . ?
C24 C14 C15 C16 176.8(12) . . . . ?
C14 C15 C16 C17 2.0(19) . . . . ?
C13 N2 C17 C16 -1.9(14) . . . . ?
Ir1 N2 C17 C16 172.1(8) . . . . ?
C13 N2 C17 C18 178.5(8) . . . . ?
Ir1 N2 C17 C18 -7.5(10) . . . . ?
C15 C16 C17 N2 0.3(17) . . . . ?
C15 C16 C17 C18 179.9(11) . . . . ?
N2 C17 C18 C19 -170.7(9) . . . . ?
C16 C17 C18 C19 9.7(17) . . . . ?
N2 C17 C18 C23 1.9(12) . . . . ?
C16 C17 C18 C23 -177.7(10) . . . . ?
C23 C18 C19 F10 -178.0(9) . . . . ?
C17 C18 C19 F10 -5.6(16) . . . . ?
C23 C18 C19 C20 2.4(16) . . . . ?
C17 C18 C19 C20 174.7(11) . . . . ?
F10 C19 C20 C21 178.0(10) . . . . ?
C18 C19 C20 C21 -2.3(18) . . . . ?
C19 C20 C21 C22 2.3(18) . . . . ?
C19 C20 C21 F9 -177.7(10) . . . . ?
F9 C21 C22 C23 177.6(9) . . . . ?
C20 C21 C22 C23 -2.3(18) . . . . ?
C21 C22 C23 C18 2.1(14) . . . . ?
C21 C22 C23 Ir1 -177.7(8) . . . . ?
C19 C18 C23 C22 -2.2(14) . . . . ?
C17 C18 C23 C22 -175.3(8) . . . . ?
C19 C18 C23 Ir1 177.7(7) . . . . ?
C17 C18 C23 Ir1 4.6(10) . . . . ?
C13 C14 C24 F7 -166.2(10) . . . . ?
C15 C14 C24 F7 14.1(16) . . . . ?
C13 C14 C24 F6 -44.3(14) . . . . ?
C15 C14 C24 F6 136.1(12) . . . . ?
C13 C14 C24 F8 74.6(14) . . . . ?
C15 C14 C24 F8 -105.0(13) . . . . ?
C29 N3 C25 C26 -1.3(15) . . . . ?
Ir1 N3 C25 C26 176.6(8) . . . . ?
N3 C25 C26 C27 1.6(17) . . . . ?
C25 C26 C27 C28 -1.2(19) . . . . ?
C26 C27 C28 C29 1(2) . . . . ?
C25 N3 C29 C28 0.7(14) . . . . ?
Ir1 N3 C29 C28 -177.5(8) . . . . ?
C25 N3 C29 C30 -175.7(8) . . . . ?
Ir1 N3 C29 C30 6.2(11) . . . . ?
C27 C28 C29 N3 -0.3(17) . . . . ?
C27 C28 C29 C30 175.7(11) . . . . ?
C34 N4 C30 C31 -0.5(15) . . . . ?
Ir1 N4 C30 C31 177.4(9) . . . . ?
C34 N4 C30 C29 176.9(8) . . . . ?
Ir1 N4 C30 C29 -5.2(11) . . . . ?
N3 C29 C30 N4 -0.6(13) . . . . ?
C28 C29 C30 N4 -176.9(10) . . . . ?
N3 C29 C30 C31 176.7(11) . . . . ?
C28 C29 C30 C31 0.5(17) . . . . ?
N4 C30 C31 C32 0.8(18) . . . . ?
C29 C30 C31 C32 -176.5(11) . . . . ?
C30 C31 C32 C33 0(2) . . . . ?
C31 C32 C33 C34 -1.6(17) . . . . ?
C31 C32 C33 C36 178.2(11) . . . . ?
C30 N4 C34 C33 -0.9(13) . . . . ?
Ir1 N4 C34 C33 -178.6(7) . . . . ?
C32 C33 C34 N4 2.0(14) . . . . ?
C36 C33 C34 N4 -177.8(8) . . . . ?
C41 O1 C35 C40 90.6(11) . . . . ?
C41 O1 C35 C36 -92.0(11) . . . . ?
O1 C35 C36 C37 -177.4(9) . . . . ?
C40 C35 C36 C37 -0.1(14) . . . . ?
O1 C35 C36 C33 5.7(14) . . . . ?
C40 C35 C36 C33 -177.0(9) . . . . ?
C32 C33 C36 C37 140.7(12) . . . . ?
C34 C33 C36 C37 -39.5(14) . . . . ?
C32 C33 C36 C35 -42.5(15) . . . . ?
C34 C33 C36 C35 137.3(9) . . . . ?
C35 C36 C37 C38 0.2(16) . . . . ?
C33 C36 C37 C38 177.0(10) . . . . ?
C36 C37 C38 C39 0.0(17) . . . . ?
C42 O2 C39 C38 -6.0(18) . . . . ?
C42 O2 C39 C40 175.8(13) . . . . ?
C37 C38 C39 O2 -178.4(10) . . . . ?
C37 C38 C39 C40 -0.3(16) . . . . ?
O1 C35 C40 C39 177.2(9) . . . . ?
C36 C35 C40 C39 -0.1(14) . . . . ?
O1 C35 C40 C43 -5.2(13) . . . . ?
C36 C35 C40 C43 177.5(9) . . . . ?
O2 C39 C40 C35 178.6(9) . . . . ?
C38 C39 C40 C35 0.3(15) . . . . ?
O2 C39 C40 C43 1.0(14) . . . . ?
C38 C39 C40 C43 -177.3(9) . . . . ?
C35 C40 C43 C44 -106.9(11) . . . . ?
C39 C40 C43 C44 70.7(13) . . . . ?
C35 C40 C43 C48 70.1(13) . . . . ?
C39 C40 C43 C48 -112.3(11) . . . . ?
C48 C43 C44 C45 -1.9(17) . . . . ?
C40 C43 C44 C45 175.2(11) . . . . ?
C43 C44 C45 C46 0(2) . . . . ?
C44 C45 C46 C47 3.5(19) . . . . ?
C45 C46 C47 C48 -4.2(17) . . . . ?
C46 C47 C48 C43 1.9(16) . . . . ?
C46 C47 C48 P1 176.7(8) . . . . ?
C44 C43 C48 C47 1.1(15) . . . . ?
C40 C43 C48 C47 -175.9(10) . . . . ?
C44 C43 C48 P1 -173.4(8) . . . . ?
C40 C43 C48 P1 9.6(14) . . . . ?
C49 P1 C48 C47 -78.3(9) . . . . ?
C55X P1 C48 C47 43.2(10) . . . . ?
C55 P1 C48 C47 43.2(10) . . . . ?
C49 P1 C48 C43 96.4(9) . . . . ?
C55X P1 C48 C43 -142.1(9) . . . . ?
C55 P1 C48 C43 -142.1(9) . . . . ?
C48 P1 C49 C50 65.0(10) . . . . ?
C55X P1 C49 C50 -59.2(10) . . . . ?
C55 P1 C49 C50 -59.2(10) . . . . ?
C48 P1 C49 C54 -62.2(10) . . . . ?
C55X P1 C49 C54 173.6(8) . . . . ?
C55 P1 C49 C54 173.6(8) . . . . ?
C54 C49 C50 C51 -56.7(15) . . . . ?
P1 C49 C50 C51 177.2(10) . . . . ?
C49 C50 C51 C52 57.4(19) . . . . ?
C50 C51 C52 C53 -60.0(19) . . . . ?
C51 C52 C53 C54 60.6(16) . . . . ?
C52 C53 C54 C49 -55.7(14) . . . . ?
C50 C49 C54 C53 54.2(13) . . . . ?
P1 C49 C54 C53 -177.3(8) . . . . ?
C49 P1 C55 C56 174.2(16) . . . . ?
C48 P1 C55 C56 51.6(17) . . . . ?
C49 P1 C55 C60 -63.7(15) . . . . ?
C48 P1 C55 C60 173.6(14) . . . . ?
C60 C55 C56 C57 59(2) . . . . ?
P1 C55 C56 C57 -179.4(15) . . . . ?
C55 C56 C57 C58 -57(3) . . . . ?
C56 C57 C58 C59 58(3) . . . . ?
C57 C58 C59 C60 -63(3) . . . . ?
C58 C59 C60 C55 62(3) . . . . ?
C56 C55 C60 C59 -61(2) . . . . ?
P1 C55 C60 C59 172.8(17) . . . . ?
C49 P1 C55X C60X -57(2) . . . . ?
C48 P1 C55X C60X -180(2) . . . . ?
C49 P1 C55X C56X 178(2) . . . . ?
C48 P1 C55X C56X 56(2) . . . . ?
C60X C55X C56X C57X 44(5) . . . . ?
P1 C55X C56X C57X 166(3) . . . . ?
C55X C56X C57X C58X -46(5) . . . . ?
C56X C57X C58X C59X 47(5) . . . . ?
C57X C58X C59X C60X -46(5) . . . . ?
C56X C55X C60X C59X -44(6) . . . . ?
P1 C55X C60X C59X -163(4) . . . . ?
C58X C59X C60X C55X 45(6) . . . . ?
