#------------------------------------------------------------------------------
#$Date: 2020-11-06 13:58:59 +0200 (Fri, 06 Nov 2020) $
#$Revision: 258794 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/56/7705651.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_7705651
loop_
_publ_author_name
'Dutschke, Patrick D.'
'Bente, Stefanie'
'Daniliuc, Constantin G.'
'Kinas, Jenny'
'Hepp, Alexander'
'Hahn, F. Ekkehardt'
_publ_section_title
;
 Chemoselective synthesis of heterobimetallic bis-NHC complexes.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14388
_journal_page_last               14392
_journal_paper_doi               10.1039/d0dt03369c
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C65 H63 I2 Ir N6 O2 P2 Pd'
_chemical_formula_weight         1574.55
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2020-06-05 deposited with the CCDC.	2020-10-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.6220(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.6695(6)
_cell_length_b                   13.7796(3)
_cell_length_c                   24.9858(6)
_cell_measurement_reflns_used    9972
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      66.5908
_cell_measurement_theta_min      3.7232
_cell_volume                     7949.3(3)
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_collection       'APEX3 v2016.1-0 (Bruker AXS Inc., 2016)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_molecular_graphics    'APEX3 v2016.1-0 (Bruker AXS Inc., 2016)'
_computing_publication_material  'APEX3 v2016.1-0 (Bruker AXS Inc., 2016)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Kappa CCD APEXII'
_diffrn_measurement_method       'phi / omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1724
_diffrn_reflns_av_unetI/netI     0.0761
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            127354
_diffrn_reflns_theta_full        66.90
_diffrn_reflns_theta_max         66.90
_diffrn_reflns_theta_min         3.72
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    11.789
_exptl_absorpt_correction_T_max  0.49
_exptl_absorpt_correction_T_min  0.39
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Bruker AXS (2014). SADABS, Version 2014/5, Bruker AXS Inc., Madison, Wisconsin,
USA.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3080
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.918
_refine_diff_density_min         -1.515
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     720
_refine_ls_number_reflns         14061
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.0828
_refine_ls_R_factor_gt           0.0514
_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)+(0.0683P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1184
_refine_ls_wR_factor_ref         0.1334
_reflns_number_gt                9470
_reflns_number_total             14061
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03369c2.cif
_cod_data_source_block           dan9708
_cod_depositor_comments
'Adding full bibliography for 7705647--7705651.cif.'
_cod_database_code               7705651
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I I1 0.22066(2) 0.91393(4) 0.83448(2) 0.03884(13) Uani d . . . 1 . .
I I2 0.50818(3) 0.40629(4) 0.70811(3) 0.04443(15) Uani d . . . 1 . .
Ir Ir1 0.27898(2) 0.75482(2) 0.88919(2) 0.03168(10) Uani d . . . 1 . .
Pd Pd1 0.52617(2) 0.58780(4) 0.74811(2) 0.03048(14) Uani d . . . 1 . .
N N1 0.5719(3) 1.0379(5) 0.8178(4) 0.058(2) Uani d . . . 1 . .
O O1 0.6680(3) 1.0638(4) 0.8693(3) 0.0610(19) Uani d . . . 1 . .
P P1 0.52402(9) 0.64599(14) 0.65946(9) 0.0347(4) Uani d . . . 1 . .
C C2 0.6296(4) 1.0070(6) 0.8460(4) 0.047(2) Uani d . . . 1 . .
O O2 0.4755(3) 1.0153(4) 0.7671(3) 0.0593(19) Uani d . . . 1 . .
P P2 0.54695(9) 0.53529(14) 0.84193(9) 0.0330(4) Uani d . . . 1 . .
N N3 0.6391(3) 0.9087(5) 0.8437(3) 0.0381(16) Uani d . . . 1 . .
C C4 0.5945(3) 0.8478(5) 0.8172(3) 0.0324(17) Uani d . . . 1 . .
C C5 0.5387(3) 0.8788(5) 0.7946(3) 0.0255(15) Uani d . . . 1 . .
C C6 0.5237(4) 0.9789(6) 0.7915(4) 0.048(2) Uani d . . . 1 . .
N N7 0.5061(3) 0.7969(4) 0.7701(3) 0.0304(14) Uani d . . . 1 . .
C C8 0.5445(3) 0.7219(5) 0.7773(3) 0.0271(16) Uani d . . . 1 . .
N N9 0.5999(3) 0.7512(4) 0.8070(3) 0.0330(14) Uani d . . . 1 . .
C C10 0.4430(3) 0.7924(6) 0.7395(3) 0.0336(17) Uani d . . . 1 . .
H H10A 0.4345 0.7377 0.7121 0.04 Uiso calc U . R 1 . .
H H10B 0.4305 0.8528 0.7172 0.04 Uiso calc U . R 1 . .
C C11 0.4083(3) 0.7798(5) 0.7774(3) 0.0286(16) Uani d . . . 1 . .
C C12 0.3768(3) 0.6957(5) 0.7765(3) 0.0308(16) Uani d . . . 1 . .
H H12 0.3812 0.6424 0.7543 0.037 Uiso calc U . R 1 . .
C C13 0.3389(3) 0.6860(5) 0.8069(3) 0.0273(16) Uani d . . . 1 . .
C C14 0.3307(3) 0.7639(5) 0.8404(3) 0.0310(16) Uani d . . . 1 . .
C C15 0.3631(3) 0.8486(6) 0.8420(3) 0.0346(18) Uani d . . . 1 . .
H H15 0.3594 0.9018 0.8646 0.042 Uiso calc U . R 1 . .
C C16 0.4006(3) 0.8567(5) 0.8114(3) 0.0308(17) Uani d . . . 1 . .
H H16 0.4215 0.9154 0.8134 0.037 Uiso calc U . R 1 . .
C C17 0.3077(3) 0.5916(5) 0.8045(4) 0.0340(17) Uani d . . . 1 . .
H H17A 0.3111 0.5516 0.7729 0.041 Uiso calc U . R 1 . .
H H17B 0.3264 0.5557 0.8406 0.041 Uiso calc U . R 1 . .
N N18 0.2459(3) 0.6064(4) 0.7956(3) 0.0367(15) Uani d . . . 1 . .
C C19 0.2278(4) 0.6686(6) 0.8263(4) 0.042(2) Uani d . . . 1 . .
N N20 0.1695(3) 0.6562(5) 0.8082(3) 0.0427(17) Uani d . . . 1 . .
C C21 0.1520(4) 0.5875(7) 0.7650(4) 0.051(2) Uani d . . . 1 . .
H H21 0.1135 0.5666 0.7448 0.062 Uiso calc U . R 1 . .
C C22 0.2009(3) 0.5560(6) 0.7572(4) 0.0383(19) Uani d . . . 1 . .
H H22 0.2034 0.5085 0.7306 0.046 Uiso calc U . R 1 . .
C C23 0.1275(4) 0.7047(7) 0.8280(4) 0.048(2) Uani d . . . 1 . .
H H23A 0.1479 0.7381 0.8641 0.072 Uiso calc U . R 1 . .
H H23B 0.1009 0.6565 0.8339 0.072 Uiso calc U . R 1 . .
H H23C 0.1055 0.752 0.7993 0.072 Uiso calc U . R 1 . .
C C24 0.5620(5) 1.1438(8) 0.8192(7) 0.087(4) Uani d U . . 1 . .
H H24A 0.5842 1.1778 0.7993 0.131 Uiso calc U . R 1 . .
H H24B 0.5745 1.1659 0.859 0.131 Uiso calc U . R 1 . .
H H24C 0.5207 1.1577 0.8002 0.131 Uiso calc U . R 1 . .
C C25 0.6980(4) 0.8725(7) 0.8724(4) 0.051(2) Uani d . . . 1 . .
H H25A 0.6967 0.8028 0.8797 0.077 Uiso calc U . R 1 . .
H H25B 0.7158 0.9067 0.9088 0.077 Uiso calc U . R 1 . .
H H25C 0.721 0.8837 0.848 0.077 Uiso calc U . R 1 . .
C C31 0.3216(4) 0.6596(6) 0.9605(4) 0.040(2) Uani d . . . 1 . .
C C32 0.3557(3) 0.7482(6) 0.9712(3) 0.0393(18) Uani d . . . 1 . .
C C33 0.3186(4) 0.8258(6) 0.9761(4) 0.043(2) Uani d . . . 1 . .
C C34 0.2631(4) 0.7828(6) 0.9727(4) 0.044(2) Uani d . . . 1 . .
C C35 0.2650(4) 0.6804(7) 0.9640(4) 0.049(2) Uani d . . . 1 . .
C C36 0.3448(5) 0.5598(7) 0.9595(4) 0.055(2) Uani d . . . 1 . .
H H36A 0.3586 0.5329 0.9983 0.082 Uiso calc U . R 1 . .
H H36B 0.3769 0.5626 0.9451 0.082 Uiso calc U . R 1 . .
H H36C 0.314 0.5183 0.9344 0.082 Uiso calc U . R 1 . .
C C37 0.4165(3) 0.7569(6) 0.9766(4) 0.0428(19) Uani d . . . 1 . .
H H37A 0.4237 0.8225 0.9655 0.064 Uiso calc U . R 1 . .
H H37B 0.4252 0.7094 0.9515 0.064 Uiso calc U . R 1 . .
H H37C 0.4413 0.7448 1.0163 0.064 Uiso calc U . R 1 . .
C C38 0.3329(4) 0.9296(7) 0.9863(4) 0.052(2) Uani d . . . 1 . .
H H38A 0.34 0.945 1.0265 0.079 Uiso calc U . R 1 . .
H H38B 0.3004 0.9687 0.9618 0.079 Uiso calc U . R 1 . .
H H38C 0.3676 0.9442 0.9773 0.079 Uiso calc U . R 1 . .
C C39 0.2144(5) 0.8377(8) 0.9810(5) 0.070(3) Uani d . . . 1 . .
H H39A 0.183 0.7927 0.979 0.105 Uiso calc U . R 1 . .
H H39B 0.2001 0.8868 0.9509 0.105 Uiso calc U . R 1 . .
H H39C 0.2282 0.8696 1.0184 0.105 Uiso calc U . R 1 . .
C C40 0.2206(4) 0.6058(8) 0.9628(5) 0.065(3) Uani d . . . 1 . .
H H40A 0.2369 0.5604 0.9946 0.098 Uiso calc U . R 1 . .
H H40B 0.2092 0.5703 0.9265 0.098 Uiso calc U . R 1 . .
H H40C 0.1866 0.6378 0.9664 0.098 Uiso calc U . R 1 . .
C C41 0.5193(4) 0.7780(6) 0.6498(4) 0.045(2) Uani d . . . 1 . .
C C42 0.5703(5) 0.8335(6) 0.6770(4) 0.050(2) Uani d . . . 1 . .
H H42 0.6062 0.8022 0.6963 0.06 Uiso calc U . R 1 . .
C C43 0.5666(6) 0.9362(7) 0.6747(5) 0.074(4) Uani d . . . 1 . .
H H43 0.5997 0.9748 0.6937 0.088 Uiso calc U . R 1 . .
C C44 0.5141(7) 0.9798(8) 0.6444(5) 0.074(4) Uani d . . . 1 . .
H H44 0.5118 1.0486 0.6418 0.089 Uiso calc U . R 1 . .
C C45 0.4654(6) 0.9253(8) 0.6181(5) 0.073(3) Uani d . . . 1 . .
H H45 0.43 0.957 0.5977 0.087 Uiso calc U . R 1 . .
C C46 0.4671(4) 0.8254(7) 0.6209(4) 0.050(2) Uani d . . . 1 . .
H H46 0.4328 0.7888 0.6031 0.06 Uiso calc U . R 1 . .
C C51 0.5906(4) 0.6175(6) 0.6464(4) 0.040(2) Uani d . . . 1 . .
C C52 0.6064(4) 0.6712(6) 0.6069(4) 0.045(2) Uani d . . . 1 . .
H H52 0.5814 0.7211 0.5858 0.053 Uiso calc U . R 1 . .
C C53 0.6568(4) 0.6539(7) 0.5979(4) 0.045(2) Uani d . . . 1 . .
H H53 0.6666 0.6912 0.5707 0.054 Uiso calc U . R 1 . .
C C54 0.6938(4) 0.5816(7) 0.6286(4) 0.046(2) Uani d . . . 1 . .
H H54 0.7292 0.5692 0.6227 0.055 Uiso calc U . R 1 . .
C C55 0.6786(4) 0.5275(7) 0.6680(4) 0.047(2) Uani d . . . 1 . .
H H55 0.7041 0.4783 0.6895 0.056 Uiso calc U . R 1 . .
C C56 0.6265(4) 0.5443(6) 0.6767(4) 0.042(2) Uani d . . . 1 . .
H H56 0.6159 0.506 0.703 0.05 Uiso calc U . R 1 . .
C C61 0.4629(4) 0.6024(6) 0.5979(4) 0.041(2) Uani d . . . 1 . .
C C62 0.4681(4) 0.5874(6) 0.5449(4) 0.045(2) Uani d . . . 1 . .
H H62 0.5044 0.5966 0.5403 0.054 Uiso calc U . R 1 . .
C C63 0.4192(4) 0.5584(7) 0.4980(4) 0.048(2) Uani d . . . 1 . .
H H63 0.4223 0.5471 0.4617 0.057 Uiso calc U . R 1 . .
C C64 0.3674(4) 0.5470(7) 0.5054(4) 0.057(3) Uani d . . . 1 . .
H H64 0.3341 0.5285 0.4739 0.068 Uiso calc U . R 1 . .
C C65 0.3630(4) 0.5621(8) 0.5587(5) 0.060(3) Uani d . . . 1 . .
H H65 0.3266 0.5545 0.5632 0.072 Uiso calc U . R 1 . .
C C66 0.4111(4) 0.5882(7) 0.6052(4) 0.051(2) Uani d . . . 1 . .
H H66 0.4082 0.5962 0.6418 0.061 Uiso calc U . R 1 . .
C C71 0.6109(4) 0.4592(6) 0.8564(4) 0.0383(19) Uani d . . . 1 . .
C C72 0.6547(4) 0.4950(7) 0.8387(5) 0.057(3) Uani d . . . 1 . .
H H72 0.6509 0.5572 0.8214 0.068 Uiso calc U . R 1 . .
C C73 0.7038(5) 0.4399(7) 0.8463(5) 0.062(3) Uani d . . . 1 . .
H H73 0.733 0.4639 0.8332 0.075 Uiso calc U . R 1 . .
C C74 0.7105(4) 0.3513(8) 0.8723(5) 0.063(3) Uani d . . . 1 . .
H H74 0.7447 0.3147 0.8779 0.076 Uiso calc U . R 1 . .
C C75 0.6675(4) 0.3145(6) 0.8905(4) 0.049(2) Uani d . . . 1 . .
H H75 0.6721 0.2525 0.9083 0.059 Uiso calc U . R 1 . .
C C76 0.6170(4) 0.3690(6) 0.8828(3) 0.0361(18) Uani d . . . 1 . .
H H76 0.5875 0.3444 0.8954 0.043 Uiso calc U . R 1 . .
C C81 0.4930(3) 0.4688(5) 0.8613(3) 0.0321(17) Uani d . . . 1 . .
C C82 0.5018(4) 0.4504(5) 0.9191(4) 0.0360(18) Uani d . . . 1 . .
H H82 0.5361 0.4731 0.9479 0.043 Uiso calc U . R 1 . .
C C83 0.4616(4) 0.4000(6) 0.9344(4) 0.0398(19) Uani d . . . 1 . .
H H83 0.4677 0.3896 0.9737 0.048 Uiso calc U . R 1 . .
C C84 0.4120(4) 0.3642(6) 0.8928(4) 0.043(2) Uani d . . . 1 . .
H H84 0.3849 0.3275 0.9037 0.051 Uiso calc U . R 1 . .
C C85 0.4018(4) 0.3819(6) 0.8355(4) 0.044(2) Uani d . . . 1 . .
H H85 0.3673 0.3589 0.8071 0.053 Uiso calc U . R 1 . .
C C86 0.4425(3) 0.4340(5) 0.8195(4) 0.0366(18) Uani d . . . 1 . .
H H86 0.4359 0.4456 0.7802 0.044 Uiso calc U . R 1 . .
C C91 0.5692(4) 0.6288(5) 0.8967(3) 0.0344(18) Uani d . . . 1 . .
C C92 0.5274(4) 0.6970(6) 0.8989(4) 0.0399(19) Uani d . . . 1 . .
H H92 0.4883 0.6908 0.874 0.048 Uiso calc U . R 1 . .
C C93 0.5436(4) 0.7727(6) 0.9375(4) 0.046(2) Uani d . . . 1 . .
H H93 0.5153 0.8179 0.9396 0.056 Uiso calc U . R 1 . .
C C94 0.6001(4) 0.7834(7) 0.9730(4) 0.050(2) Uani d . . . 1 . .
H H94 0.611 0.8377 0.998 0.06 Uiso calc U . R 1 . .
C C95 0.6410(4) 0.7164(6) 0.9727(4) 0.047(2) Uani d . . . 1 . .
H H95 0.6798 0.723 0.9983 0.056 Uiso calc U . R 1 . .
C C96 0.6257(4) 0.6386(6) 0.9347(4) 0.042(2) Uani d . . . 1 . .
H H96 0.6541 0.592 0.9348 0.05 Uiso calc U . R 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5667 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C19 Ir1 C14 . . 85.6(3) ?
C19 Ir1 C31 . . 105.8(3) ?
C14 Ir1 C31 . . 107.6(3) ?
C19 Ir1 C32 . . 141.2(3) ?
C14 Ir1 C32 . . 92.5(3) ?
C31 Ir1 C32 . . 38.4(3) ?
C19 Ir1 C35 . . 98.1(3) ?
C14 Ir1 C35 . . 145.5(3) ?
C31 Ir1 C35 . . 38.4(3) ?
C32 Ir1 C35 . . 63.4(3) ?
C19 Ir1 C33 . . 160.1(3) ?
C14 Ir1 C33 . . 113.1(3) ?
C31 Ir1 C33 . . 63.4(3) ?
C32 Ir1 C33 . . 37.2(3) ?
C35 Ir1 C33 . . 62.9(3) ?
C19 Ir1 C34 . . 123.2(3) ?
C14 Ir1 C34 . . 150.7(3) ?
C31 Ir1 C34 . . 62.7(3) ?
C32 Ir1 C34 . . 62.3(3) ?
C35 Ir1 C34 . . 36.7(3) ?
C33 Ir1 C34 . . 37.6(3) ?
C19 Ir1 I1 . . 90.5(2) ?
C14 Ir1 I1 . . 88.95(19) ?
C31 Ir1 I1 . . 157.3(2) ?
C32 Ir1 I1 . . 128.2(2) ?
C35 Ir1 I1 . . 125.1(2) ?
C33 Ir1 I1 . . 96.1(2) ?
C34 Ir1 I1 . . 95.3(2) ?
C8 Pd1 P2 . . 88.8(2) ?
C8 Pd1 P1 . . 87.4(2) ?
P2 Pd1 P1 . . 169.22(8) ?
C8 Pd1 I2 . . 176.30(19) ?
P2 Pd1 I2 . . 91.97(5) ?
P1 Pd1 I2 . . 91.22(5) ?
C6 N1 C2 . . 126.7(7) ?
C6 N1 C24 . . 117.6(8) ?
C2 N1 C24 . . 115.6(8) ?
C51 P1 C41 . . 102.1(4) ?
C51 P1 C61 . . 107.8(4) ?
C41 P1 C61 . . 102.7(4) ?
C51 P1 Pd1 . . 112.0(3) ?
C41 P1 Pd1 . . 116.3(3) ?
C61 P1 Pd1 . . 114.8(3) ?
O1 C2 N3 . . 122.6(8) ?
O1 C2 N1 . . 121.7(8) ?
N3 C2 N1 . . 115.6(7) ?
C81 P2 C91 . . 102.3(4) ?
C81 P2 C71 . . 108.8(4) ?
C91 P2 C71 . . 104.3(4) ?
C81 P2 Pd1 . . 120.1(3) ?
C91 P2 Pd1 . . 116.0(3) ?
C71 P2 Pd1 . . 104.3(3) ?
C4 N3 C2 . . 120.5(7) ?
C4 N3 C25 . . 121.5(7) ?
C2 N3 C25 . . 117.9(7) ?
N3 C4 C5 . . 122.5(7) ?
N3 C4 N9 . . 125.2(7) ?
C5 C4 N9 . . 112.3(7) ?
C4 C5 N7 . . 105.7(6) ?
C4 C5 C6 . . 122.2(7) ?
N7 C5 C6 . . 131.4(7) ?
O2 C6 N1 . . 120.4(8) ?
O2 C6 C5 . . 127.4(8) ?
N1 C6 C5 . . 112.2(7) ?
C8 N7 C5 . . 106.7(6) ?
C8 N7 C10 . . 126.2(6) ?
C5 N7 C10 . . 127.0(6) ?
N9 C8 N7 . . 111.2(6) ?
N9 C8 Pd1 . . 122.1(5) ?
N7 C8 Pd1 . . 126.7(5) ?
C8 N9 C4 . . 104.1(6) ?
N7 C10 C11 . . 114.4(6) ?
N7 C10 H10A . . 108.7 ?
C11 C10 H10A . . 108.7 ?
N7 C10 H10B . . 108.7 ?
C11 C10 H10B . . 108.7 ?
H10A C10 H10B . . 107.6 ?
C12 C11 C16 . . 116.4(7) ?
C12 C11 C10 . . 121.8(7) ?
C16 C11 C10 . . 121.4(7) ?
C11 C12 C13 . . 123.0(7) ?
C11 C12 H12 . . 118.5 ?
C13 C12 H12 . . 118.5 ?
C12 C13 C14 . . 120.5(7) ?
C12 C13 C17 . . 119.3(6) ?
C14 C13 C17 . . 120.2(6) ?
C15 C14 C13 . . 116.6(7) ?
C15 C14 Ir1 . . 119.9(5) ?
C13 C14 Ir1 . . 123.4(5) ?
C16 C15 C14 . . 122.0(7) ?
C16 C15 H15 . . 119.0 ?
C14 C15 H15 . . 119.0 ?
C15 C16 C11 . . 121.6(7) ?
C15 C16 H16 . . 119.2 ?
C11 C16 H16 . . 119.2 ?
N18 C17 C13 . . 111.9(6) ?
N18 C17 H17A . . 109.2 ?
C13 C17 H17A . . 109.2 ?
N18 C17 H17B . . 109.2 ?
C13 C17 H17B . . 109.2 ?
H17A C17 H17B . . 107.9 ?
C19 N18 C22 . . 112.1(7) ?
C19 N18 C17 . . 122.8(7) ?
C22 N18 C17 . . 125.0(6) ?
N18 C19 N20 . . 105.0(8) ?
N18 C19 Ir1 . . 125.7(6) ?
N20 C19 Ir1 . . 129.2(6) ?
C19 N20 C21 . . 110.4(7) ?
C19 N20 C23 . . 128.7(8) ?
C21 N20 C23 . . 121.0(7) ?
C22 C21 N20 . . 106.4(7) ?
C22 C21 H21 . . 126.8 ?
N20 C21 H21 . . 126.8 ?
C21 C22 N18 . . 106.2(7) ?
C21 C22 H22 . . 126.9 ?
N18 C22 H22 . . 126.9 ?
N20 C23 H23A . . 109.5 ?
N20 C23 H23B . . 109.5 ?
H23A C23 H23B . . 109.5 ?
N20 C23 H23C . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
N1 C24 H24A . . 109.5 ?
N1 C24 H24B . . 109.5 ?
H24A C24 H24B . . 109.5 ?
N1 C24 H24C . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
N3 C25 H25A . . 109.5 ?
N3 C25 H25B . . 109.5 ?
H25A C25 H25B . . 109.5 ?
N3 C25 H25C . . 109.5 ?
H25A C25 H25C . . 109.5 ?
H25B C25 H25C . . 109.5 ?
C32 C31 C35 . . 109.1(7) ?
C32 C31 C36 . . 125.3(8) ?
C35 C31 C36 . . 124.2(8) ?
C32 C31 Ir1 . . 74.0(4) ?
C35 C31 Ir1 . . 74.5(5) ?
C36 C31 Ir1 . . 128.6(6) ?
C33 C32 C31 . . 107.3(7) ?
C33 C32 C37 . . 126.3(8) ?
C31 C32 C37 . . 126.4(8) ?
C33 C32 Ir1 . . 72.0(5) ?
C31 C32 Ir1 . . 67.6(4) ?
C37 C32 Ir1 . . 125.9(6) ?
C32 C33 C34 . . 107.6(7) ?
C32 C33 C38 . . 128.1(8) ?
C34 C33 C38 . . 124.2(8) ?
C32 C33 Ir1 . . 70.8(4) ?
C34 C33 Ir1 . . 72.0(5) ?
C38 C33 Ir1 . . 125.5(6) ?
C35 C34 C33 . . 109.1(7) ?
C35 C34 C39 . . 126.3(9) ?
C33 C34 C39 . . 124.6(9) ?
C35 C34 Ir1 . . 70.8(4) ?
C33 C34 Ir1 . . 70.4(4) ?
C39 C34 Ir1 . . 128.0(7) ?
C34 C35 C31 . . 106.7(8) ?
C34 C35 C40 . . 128.2(9) ?
C31 C35 C40 . . 125.0(9) ?
C34 C35 Ir1 . . 72.6(4) ?
C31 C35 Ir1 . . 67.1(4) ?
C40 C35 Ir1 . . 128.2(7) ?
C31 C36 H36A . . 109.5 ?
C31 C36 H36B . . 109.5 ?
H36A C36 H36B . . 109.5 ?
C31 C36 H36C . . 109.5 ?
H36A C36 H36C . . 109.5 ?
H36B C36 H36C . . 109.5 ?
C32 C37 H37A . . 109.5 ?
C32 C37 H37B . . 109.5 ?
H37A C37 H37B . . 109.5 ?
C32 C37 H37C . . 109.5 ?
H37A C37 H37C . . 109.5 ?
H37B C37 H37C . . 109.5 ?
C33 C38 H38A . . 109.5 ?
C33 C38 H38B . . 109.5 ?
H38A C38 H38B . . 109.5 ?
C33 C38 H38C . . 109.5 ?
H38A C38 H38C . . 109.5 ?
H38B C38 H38C . . 109.5 ?
C34 C39 H39A . . 109.5 ?
C34 C39 H39B . . 109.5 ?
H39A C39 H39B . . 109.5 ?
C34 C39 H39C . . 109.5 ?
H39A C39 H39C . . 109.5 ?
H39B C39 H39C . . 109.5 ?
C35 C40 H40A . . 109.5 ?
C35 C40 H40B . . 109.5 ?
H40A C40 H40B . . 109.5 ?
C35 C40 H40C . . 109.5 ?
H40A C40 H40C . . 109.5 ?
H40B C40 H40C . . 109.5 ?
C46 C41 C42 . . 119.6(8) ?
C46 C41 P1 . . 122.4(7) ?
C42 C41 P1 . . 117.8(7) ?
C43 C42 C41 . . 118.9(10) ?
C43 C42 H42 . . 120.6 ?
C41 C42 H42 . . 120.6 ?
C44 C43 C42 . . 119.3(11) ?
C44 C43 H43 . . 120.3 ?
C42 C43 H43 . . 120.3 ?
C45 C44 C43 . . 121.1(10) ?
C45 C44 H44 . . 119.5 ?
C43 C44 H44 . . 119.5 ?
C44 C45 C46 . . 121.1(12) ?
C44 C45 H45 . . 119.4 ?
C46 C45 H45 . . 119.4 ?
C45 C46 C41 . . 119.9(10) ?
C45 C46 H46 . . 120.1 ?
C41 C46 H46 . . 120.1 ?
C56 C51 C52 . . 119.4(8) ?
C56 C51 P1 . . 120.2(6) ?
C52 C51 P1 . . 120.4(7) ?
C53 C52 C51 . . 121.6(9) ?
C53 C52 H52 . . 119.2 ?
C51 C52 H52 . . 119.2 ?
C52 C53 C54 . . 119.8(8) ?
C52 C53 H53 . . 120.1 ?
C54 C53 H53 . . 120.1 ?
C53 C54 C55 . . 119.3(8) ?
C53 C54 H54 . . 120.3 ?
C55 C54 H54 . . 120.3 ?
C54 C55 C56 . . 120.9(9) ?
C54 C55 H55 . . 119.6 ?
C56 C55 H55 . . 119.6 ?
C51 C56 C55 . . 119.0(8) ?
C51 C56 H56 . . 120.5 ?
C55 C56 H56 . . 120.5 ?
C66 C61 C62 . . 120.6(9) ?
C66 C61 P1 . . 117.8(7) ?
C62 C61 P1 . . 121.5(7) ?
C61 C62 C63 . . 119.6(8) ?
C61 C62 H62 . . 120.2 ?
C63 C62 H62 . . 120.2 ?
C64 C63 C62 . . 119.2(9) ?
C64 C63 H63 . . 120.4 ?
C62 C63 H63 . . 120.4 ?
C63 C64 C65 . . 120.4(9) ?
C63 C64 H64 . . 119.8 ?
C65 C64 H64 . . 119.8 ?
C66 C65 C64 . . 120.6(9) ?
C66 C65 H65 . . 119.7 ?
C64 C65 H65 . . 119.7 ?
C61 C66 C65 . . 119.5(9) ?
C61 C66 H66 . . 120.3 ?
C65 C66 H66 . . 120.3 ?
C76 C71 C72 . . 120.0(8) ?
C76 C71 P2 . . 123.4(6) ?
C72 C71 P2 . . 116.6(6) ?
C73 C72 C71 . . 120.1(9) ?
C73 C72 H72 . . 120.0 ?
C71 C72 H72 . . 120.0 ?
C74 C73 C72 . . 120.6(10) ?
C74 C73 H73 . . 119.7 ?
C72 C73 H73 . . 119.7 ?
C73 C74 C75 . . 120.2(9) ?
C73 C74 H74 . . 119.9 ?
C75 C74 H74 . . 119.9 ?
C74 C75 C76 . . 120.1(8) ?
C74 C75 H75 . . 120.0 ?
C76 C75 H75 . . 120.0 ?
C71 C76 C75 . . 119.0(8) ?
C71 C76 H76 . . 120.5 ?
C75 C76 H76 . . 120.5 ?
C86 C81 C82 . . 118.7(7) ?
C86 C81 P2 . . 121.2(6) ?
C82 C81 P2 . . 120.1(6) ?
C83 C82 C81 . . 120.9(8) ?
C83 C82 H82 . . 119.6 ?
C81 C82 H82 . . 119.6 ?
C82 C83 C84 . . 120.3(8) ?
C82 C83 H83 . . 119.9 ?
C84 C83 H83 . . 119.9 ?
C85 C84 C83 . . 120.2(8) ?
C85 C84 H84 . . 119.9 ?
C83 C84 H84 . . 119.9 ?
C84 C85 C86 . . 119.8(8) ?
C84 C85 H85 . . 120.1 ?
C86 C85 H85 . . 120.1 ?
C81 C86 C85 . . 120.1(8) ?
C81 C86 H86 . . 119.9 ?
C85 C86 H86 . . 119.9 ?
C96 C91 C92 . . 118.6(8) ?
C96 C91 P2 . . 123.3(6) ?
C92 C91 P2 . . 118.0(6) ?
C93 C92 C91 . . 119.6(8) ?
C93 C92 H92 . . 120.2 ?
C91 C92 H92 . . 120.2 ?
C94 C93 C92 . . 120.8(9) ?
C94 C93 H93 . . 119.6 ?
C92 C93 H93 . . 119.6 ?
C95 C94 C93 . . 120.4(8) ?
C95 C94 H94 . . 119.8 ?
C93 C94 H94 . . 119.8 ?
C94 C95 C96 . . 120.0(9) ?
C94 C95 H95 . . 120.0 ?
C96 C95 H95 . . 120.0 ?
C91 C96 C95 . . 120.5(8) ?
C91 C96 H96 . . 119.8 ?
C95 C96 H96 . . 119.8 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
I1 Ir1 . 2.7130(6) ?
I2 Pd1 . 2.6719(7) ?
Ir1 C19 . 2.020(10) ?
Ir1 C14 . 2.056(8) ?
Ir1 C31 . 2.164(8) ?
Ir1 C32 . 2.249(7) ?
Ir1 C35 . 2.263(8) ?
Ir1 C33 . 2.265(9) ?
Ir1 C34 . 2.287(7) ?
Pd1 C8 . 1.980(7) ?
Pd1 P2 . 2.331(2) ?
Pd1 P1 . 2.339(2) ?
N1 C6 . 1.399(11) ?
N1 C2 . 1.412(12) ?
N1 C24 . 1.482(13) ?
O1 C2 . 1.211(10) ?
P1 C51 . 1.826(8) ?
P1 C41 . 1.833(8) ?
P1 C61 . 1.835(9) ?
C2 N3 . 1.379(10) ?
O2 C6 . 1.237(11) ?
P2 C81 . 1.816(7) ?
P2 C91 . 1.817(8) ?
P2 C71 . 1.821(8) ?
N3 C4 . 1.356(10) ?
N3 C25 . 1.464(11) ?
C4 C5 . 1.360(10) ?
C4 N9 . 1.370(10) ?
C5 N7 . 1.395(9) ?
C5 C6 . 1.422(11) ?
N7 C8 . 1.370(9) ?
N7 C10 . 1.473(10) ?
C8 N9 . 1.367(10) ?
C10 C11 . 1.494(10) ?
C10 H10A . 0.99 ?
C10 H10B . 0.99 ?
C11 C12 . 1.391(10) ?
C11 C16 . 1.411(10) ?
C12 C13 . 1.404(10) ?
C12 H12 . 0.95 ?
C13 C14 . 1.419(10) ?
C13 C17 . 1.501(10) ?
C14 C15 . 1.406(11) ?
C15 C16 . 1.399(11) ?
C15 H15 . 0.95 ?
C16 H16 . 0.95 ?
C17 N18 . 1.477(9) ?
C17 H17A . 0.99 ?
C17 H17B . 0.99 ?
N18 C19 . 1.328(11) ?
N18 C22 . 1.373(10) ?
C19 N20 . 1.359(10) ?
N20 C21 . 1.384(11) ?
N20 C23 . 1.458(10) ?
C21 C22 . 1.359(12) ?
C21 H21 . 0.95 ?
C22 H22 . 0.95 ?
C23 H23A . 0.98 ?
C23 H23B . 0.98 ?
C23 H23C . 0.98 ?
C24 H24A . 0.98 ?
C24 H24B . 0.98 ?
C24 H24C . 0.98 ?
C25 H25A . 0.98 ?
C25 H25B . 0.98 ?
C25 H25C . 0.98 ?
C31 C32 . 1.452(12) ?
C31 C35 . 1.458(13) ?
C31 C36 . 1.493(12) ?
C32 C33 . 1.440(12) ?
C32 C37 . 1.464(11) ?
C33 C34 . 1.469(13) ?
C33 C38 . 1.473(12) ?
C34 C35 . 1.431(13) ?
C34 C39 . 1.494(12) ?
C35 C40 . 1.494(13) ?
C36 H36A . 0.98 ?
C36 H36B . 0.98 ?
C36 H36C . 0.98 ?
C37 H37A . 0.98 ?
C37 H37B . 0.98 ?
C37 H37C . 0.98 ?
C38 H38A . 0.98 ?
C38 H38B . 0.98 ?
C38 H38C . 0.98 ?
C39 H39A . 0.98 ?
C39 H39B . 0.98 ?
C39 H39C . 0.98 ?
C40 H40A . 0.98 ?
C40 H40B . 0.98 ?
C40 H40C . 0.98 ?
C41 C46 . 1.398(13) ?
C41 C42 . 1.423(13) ?
C42 C43 . 1.419(14) ?
C42 H42 . 0.95 ?
C43 C44 . 1.384(18) ?
C43 H43 . 0.95 ?
C44 C45 . 1.372(17) ?
C44 H44 . 0.95 ?
C45 C46 . 1.378(13) ?
C45 H45 . 0.95 ?
C46 H46 . 0.95 ?
C51 C56 . 1.379(12) ?
C51 C52 . 1.395(12) ?
C52 C53 . 1.360(12) ?
C52 H52 . 0.95 ?
C53 C54 . 1.386(13) ?
C53 H53 . 0.95 ?
C54 C55 . 1.388(12) ?
C54 H54 . 0.95 ?
C55 C56 . 1.397(12) ?
C55 H55 . 0.95 ?
C56 H56 . 0.95 ?
C61 C66 . 1.366(12) ?
C61 C62 . 1.390(12) ?
C62 C63 . 1.412(12) ?
C62 H62 . 0.95 ?
C63 C64 . 1.363(13) ?
C63 H63 . 0.95 ?
C64 C65 . 1.389(14) ?
C64 H64 . 0.95 ?
C65 C66 . 1.385(14) ?
C65 H65 . 0.95 ?
C66 H66 . 0.95 ?
C71 C76 . 1.391(11) ?
C71 C72 . 1.394(12) ?
C72 C73 . 1.385(13) ?
C72 H72 . 0.95 ?
C73 C74 . 1.365(14) ?
C73 H73 . 0.95 ?
C74 C75 . 1.391(14) ?
C74 H74 . 0.95 ?
C75 C76 . 1.407(12) ?
C75 H75 . 0.95 ?
C76 H76 . 0.95 ?
C81 C86 . 1.398(11) ?
C81 C82 . 1.405(11) ?
C82 C83 . 1.373(11) ?
C82 H82 . 0.95 ?
C83 C84 . 1.388(12) ?
C83 H83 . 0.95 ?
C84 C85 . 1.386(12) ?
C84 H84 . 0.95 ?
C85 C86 . 1.403(11) ?
C85 H85 . 0.95 ?
C86 H86 . 0.95 ?
C91 C96 . 1.390(12) ?
C91 C92 . 1.412(11) ?
C92 C93 . 1.381(12) ?
C92 H92 . 0.95 ?
C93 C94 . 1.372(13) ?
C93 H93 . 0.95 ?
C94 C95 . 1.371(13) ?
C94 H94 . 0.95 ?
C95 C96 . 1.392(12) ?
C95 H95 . 0.95 ?
C96 H96 . 0.95 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C6 N1 C2 O1 . . . . -177.3(10) ?
C24 N1 C2 O1 . . . . -0.3(15) ?
C6 N1 C2 N3 . . . . 4.3(15) ?
C24 N1 C2 N3 . . . . -178.7(9) ?
O1 C2 N3 C4 . . . . 179.7(9) ?
N1 C2 N3 C4 . . . . -1.9(12) ?
O1 C2 N3 C25 . . . . 1.9(14) ?
N1 C2 N3 C25 . . . . -179.7(8) ?
C2 N3 C4 C5 . . . . -3.4(12) ?
C25 N3 C4 C5 . . . . 174.2(8) ?
C2 N3 C4 N9 . . . . 172.4(8) ?
C25 N3 C4 N9 . . . . -9.9(12) ?
N3 C4 C5 N7 . . . . 178.4(7) ?
N9 C4 C5 N7 . . . . 2.1(8) ?
N3 C4 C5 C6 . . . . 6.9(12) ?
N9 C4 C5 C6 . . . . -169.4(7) ?
C2 N1 C6 O2 . . . . -178.4(10) ?
C24 N1 C6 O2 . . . . 4.7(15) ?
C2 N1 C6 C5 . . . . -1.2(14) ?
C24 N1 C6 C5 . . . . -178.2(9) ?
C4 C5 C6 O2 . . . . 172.6(9) ?
N7 C5 C6 O2 . . . . 3.5(16) ?
C4 C5 C6 N1 . . . . -4.4(12) ?
N7 C5 C6 N1 . . . . -173.4(8) ?
C4 C5 N7 C8 . . . . -2.5(8) ?
C6 C5 N7 C8 . . . . 167.9(8) ?
C4 C5 N7 C10 . . . . -179.4(7) ?
C6 C5 N7 C10 . . . . -9.0(13) ?
C5 N7 C8 N9 . . . . 2.1(8) ?
C10 N7 C8 N9 . . . . 179.1(6) ?
C5 N7 C8 Pd1 . . . . -176.2(5) ?
C10 N7 C8 Pd1 . . . . 0.7(10) ?
N7 C8 N9 C4 . . . . -0.9(8) ?
Pd1 C8 N9 C4 . . . . 177.6(5) ?
N3 C4 N9 C8 . . . . -177.0(7) ?
C5 C4 N9 C8 . . . . -0.8(8) ?
C8 N7 C10 C11 . . . . 98.6(9) ?
C5 N7 C10 C11 . . . . -85.1(9) ?
N7 C10 C11 C12 . . . . -113.5(8) ?
N7 C10 C11 C16 . . . . 73.7(9) ?
C16 C11 C12 C13 . . . . 0.4(11) ?
C10 C11 C12 C13 . . . . -172.8(7) ?
C11 C12 C13 C14 . . . . 0.4(12) ?
C11 C12 C13 C17 . . . . -178.6(7) ?
C12 C13 C14 C15 . . . . -1.2(11) ?
C17 C13 C14 C15 . . . . 177.7(7) ?
C12 C13 C14 Ir1 . . . . -177.2(5) ?
C17 C13 C14 Ir1 . . . . 1.7(10) ?
C13 C14 C15 C16 . . . . 1.2(11) ?
Ir1 C14 C15 C16 . . . . 177.4(6) ?
C14 C15 C16 C11 . . . . -0.5(12) ?
C12 C11 C16 C15 . . . . -0.4(11) ?
C10 C11 C16 C15 . . . . 172.9(7) ?
C12 C13 C17 N18 . . . . -135.1(7) ?
C14 C13 C17 N18 . . . . 46.0(10) ?
C13 C17 N18 C19 . . . . -48.9(10) ?
C13 C17 N18 C22 . . . . 134.2(8) ?
C22 N18 C19 N20 . . . . 1.4(10) ?
C17 N18 C19 N20 . . . . -175.9(7) ?
C22 N18 C19 Ir1 . . . . 178.1(6) ?
C17 N18 C19 Ir1 . . . . 0.8(11) ?
N18 C19 N20 C21 . . . . -1.5(10) ?
Ir1 C19 N20 C21 . . . . -178.0(7) ?
N18 C19 N20 C23 . . . . 178.9(8) ?
Ir1 C19 N20 C23 . . . . 2.4(14) ?
C19 N20 C21 C22 . . . . 1.0(11) ?
C23 N20 C21 C22 . . . . -179.4(8) ?
N20 C21 C22 N18 . . . . -0.1(10) ?
C19 N18 C22 C21 . . . . -0.8(10) ?
C17 N18 C22 C21 . . . . 176.4(8) ?
C35 C31 C32 C33 . . . . -5.4(9) ?
C36 C31 C32 C33 . . . . -172.3(8) ?
Ir1 C31 C32 C33 . . . . 61.4(6) ?
C35 C31 C32 C37 . . . . 174.2(8) ?
C36 C31 C32 C37 . . . . 7.4(13) ?
Ir1 C31 C32 C37 . . . . -118.9(8) ?
C35 C31 C32 Ir1 . . . . -66.8(6) ?
C36 C31 C32 Ir1 . . . . 126.3(9) ?
C31 C32 C33 C34 . . . . 4.4(9) ?
C37 C32 C33 C34 . . . . -175.3(8) ?
Ir1 C32 C33 C34 . . . . 63.0(6) ?
C31 C32 C33 C38 . . . . -179.2(8) ?
C37 C32 C33 C38 . . . . 1.1(14) ?
Ir1 C32 C33 C38 . . . . -120.6(9) ?
C31 C32 C33 Ir1 . . . . -58.6(5) ?
C37 C32 C33 Ir1 . . . . 121.7(8) ?
C32 C33 C34 C35 . . . . -1.8(10) ?
C38 C33 C34 C35 . . . . -178.3(8) ?
Ir1 C33 C34 C35 . . . . 60.4(6) ?
C32 C33 C34 C39 . . . . 174.5(8) ?
C38 C33 C34 C39 . . . . -2.0(14) ?
Ir1 C33 C34 C39 . . . . -123.3(9) ?
C32 C33 C34 Ir1 . . . . -62.3(6) ?
C38 C33 C34 Ir1 . . . . 121.2(9) ?
C33 C34 C35 C31 . . . . -1.5(10) ?
C39 C34 C35 C31 . . . . -177.7(9) ?
Ir1 C34 C35 C31 . . . . 58.7(6) ?
C33 C34 C35 C40 . . . . 174.6(9) ?
C39 C34 C35 C40 . . . . -1.6(16) ?
Ir1 C34 C35 C40 . . . . -125.2(11) ?
C33 C34 C35 Ir1 . . . . -60.2(6) ?
C39 C34 C35 Ir1 . . . . 123.6(9) ?
C32 C31 C35 C34 . . . . 4.3(10) ?
C36 C31 C35 C34 . . . . 171.3(8) ?
Ir1 C31 C35 C34 . . . . -62.2(6) ?
C32 C31 C35 C40 . . . . -172.0(9) ?
C36 C31 C35 C40 . . . . -4.9(15) ?
Ir1 C31 C35 C40 . . . . 121.5(10) ?
C32 C31 C35 Ir1 . . . . 66.5(6) ?
C36 C31 C35 Ir1 . . . . -126.4(9) ?
C51 P1 C41 C46 . . . . 138.5(7) ?
C61 P1 C41 C46 . . . . 27.0(8) ?
Pd1 P1 C41 C46 . . . . -99.3(7) ?
C51 P1 C41 C42 . . . . -46.4(7) ?
C61 P1 C41 C42 . . . . -158.0(7) ?
Pd1 P1 C41 C42 . . . . 75.8(7) ?
C46 C41 C42 C43 . . . . 1.0(13) ?
P1 C41 C42 C43 . . . . -174.2(7) ?
C41 C42 C43 C44 . . . . -2.4(14) ?
C42 C43 C44 C45 . . . . 2.0(17) ?
C43 C44 C45 C46 . . . . -0.1(18) ?
C44 C45 C46 C41 . . . . -1.3(16) ?
C42 C41 C46 C45 . . . . 0.8(13) ?
P1 C41 C46 C45 . . . . 175.8(7) ?
C41 P1 C51 C56 . . . . 144.9(7) ?
C61 P1 C51 C56 . . . . -107.4(8) ?
Pd1 P1 C51 C56 . . . . 19.8(8) ?
C41 P1 C51 C52 . . . . -33.4(8) ?
C61 P1 C51 C52 . . . . 74.3(8) ?
Pd1 P1 C51 C52 . . . . -158.5(6) ?
C56 C51 C52 C53 . . . . -0.7(14) ?
P1 C51 C52 C53 . . . . 177.5(7) ?
C51 C52 C53 C54 . . . . -0.2(14) ?
C52 C53 C54 C55 . . . . 0.3(13) ?
C53 C54 C55 C56 . . . . 0.7(13) ?
C52 C51 C56 C55 . . . . 1.6(13) ?
P1 C51 C56 C55 . . . . -176.6(7) ?
C54 C55 C56 C51 . . . . -1.6(13) ?
C51 P1 C61 C66 . . . . 160.2(7) ?
C41 P1 C61 C66 . . . . -92.5(8) ?
Pd1 P1 C61 C66 . . . . 34.7(8) ?
C51 P1 C61 C62 . . . . -22.1(8) ?
C41 P1 C61 C62 . . . . 85.2(8) ?
Pd1 P1 C61 C62 . . . . -147.6(6) ?
C66 C61 C62 C63 . . . . 0.8(13) ?
P1 C61 C62 C63 . . . . -176.8(7) ?
C61 C62 C63 C64 . . . . 0.9(14) ?
C62 C63 C64 C65 . . . . -1.0(15) ?
C63 C64 C65 C66 . . . . -0.6(17) ?
C62 C61 C66 C65 . . . . -2.4(14) ?
P1 C61 C66 C65 . . . . 175.4(8) ?
C64 C65 C66 C61 . . . . 2.3(16) ?
C81 P2 C71 C76 . . . . -5.1(8) ?
C91 P2 C71 C76 . . . . 103.5(7) ?
Pd1 P2 C71 C76 . . . . -134.5(7) ?
C81 P2 C71 C72 . . . . 173.7(7) ?
C91 P2 C71 C72 . . . . -77.7(8) ?
Pd1 P2 C71 C72 . . . . 44.4(8) ?
C76 C71 C72 C73 . . . . 1.3(15) ?
P2 C71 C72 C73 . . . . -177.6(9) ?
C71 C72 C73 C74 . . . . -1.6(18) ?
C72 C73 C74 C75 . . . . 1.3(18) ?
C73 C74 C75 C76 . . . . -0.7(16) ?
C72 C71 C76 C75 . . . . -0.7(13) ?
P2 C71 C76 C75 . . . . 178.1(7) ?
C74 C75 C76 C71 . . . . 0.4(13) ?
C91 P2 C81 C86 . . . . 140.9(6) ?
C71 P2 C81 C86 . . . . -109.2(7) ?
Pd1 P2 C81 C86 . . . . 10.7(7) ?
C91 P2 C81 C82 . . . . -39.9(7) ?
C71 P2 C81 C82 . . . . 70.0(7) ?
Pd1 P2 C81 C82 . . . . -170.0(5) ?
C86 C81 C82 C83 . . . . -0.6(11) ?
P2 C81 C82 C83 . . . . -179.8(6) ?
C81 C82 C83 C84 . . . . 1.6(12) ?
C82 C83 C84 C85 . . . . -2.2(12) ?
C83 C84 C85 C86 . . . . 1.7(13) ?
C82 C81 C86 C85 . . . . 0.1(12) ?
P2 C81 C86 C85 . . . . 179.3(6) ?
C84 C85 C86 C81 . . . . -0.7(13) ?
C81 P2 C91 C96 . . . . 119.5(7) ?
C71 P2 C91 C96 . . . . 6.3(8) ?
Pd1 P2 C91 C96 . . . . -107.8(7) ?
C81 P2 C91 C92 . . . . -63.1(7) ?
C71 P2 C91 C92 . . . . -176.4(6) ?
Pd1 P2 C91 C92 . . . . 69.6(6) ?
C96 C91 C92 C93 . . . . 1.6(12) ?
P2 C91 C92 C93 . . . . -175.9(6) ?
C91 C92 C93 C94 . . . . 1.2(13) ?
C92 C93 C94 C95 . . . . -3.2(14) ?
C93 C94 C95 C96 . . . . 2.3(14) ?
C92 C91 C96 C95 . . . . -2.5(12) ?
P2 C91 C96 C95 . . . . 174.9(6) ?
C94 C95 C96 C91 . . . . 0.6(13) ?
