#------------------------------------------------------------------------------
#$Date: 2025-07-30 07:51:54 +0200 (Wed 30 de Jul de 2025) $
#$Revision: 301408 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/81/4518150.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_4518150
loop_
_publ_author_name
'Méndez, Isabel'
'Ferrer, Carlos'
'Rodríguez, Ricardo'
'Lahoz, Fernando J.'
'García-Orduña, Pilar'
'Carmona, Daniel'
_publ_section_title
;
 Catalytic Enantioselective Alkylation of Indoles with
 trans-4-Methylthio-β-Nitrostyrene
;
_journal_issue                   43
_journal_name_full               'ACS Omega'
_journal_page_first              27978
_journal_page_last               27989
_journal_paper_doi               10.1021/acsomega.0c03485
_journal_volume                  5
_journal_year                    2020
_chemical_absolute_configuration rmad
_chemical_formula_moiety
'C46 H50 Ir N O2 P2 S, 2(F6 Sb),1.5(C H2 Cl2), H2 O'
_chemical_formula_sum            'C47.5 H55 Cl3 F12 Ir N O3 P2 S Sb2'
_chemical_formula_weight         1551.97
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 93.038(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.9760(18)
_cell_length_b                   46.000(8)
_cell_length_c                   10.9840(18)
_cell_measurement_reflns_used    9941
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.267
_cell_measurement_theta_min      2.284
_cell_volume                     5538.0(16)
_computing_cell_refinement
'SAINT+ in APEX3 v. 2017.3 (Bruker AXS, 2008)'
_computing_data_collection       'SMART in APEX2 v. 2008.4 (Bruker AXS, 2008)'
_computing_data_reduction
'SAINT+ in APEX3 v. 2017.3 (Bruker AXS, 2008)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 2012)'
_computing_publication_material  'XCIF program, PLATON(Spek, 1998)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX DUO system'
_diffrn_measurement_method       'narrow ω frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_unetI/netI     0.0865
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       59
_diffrn_reflns_limit_k_min       -59
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            59017
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.567
_diffrn_reflns_theta_min         1.328
_exptl_absorpt_coefficient_mu    3.687
_exptl_absorpt_correction_T_max  0.7955
_exptl_absorpt_correction_T_min  0.6212
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'twinabs 2008/2'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.861
_exptl_crystal_description       prism
_exptl_crystal_F_000             3020
_exptl_crystal_size_max          0.104
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.053
_refine_diff_density_max         1.574
_refine_diff_density_min         -0.837
_refine_diff_density_rms         0.132
_refine_ls_abs_structure_details
;
 Flack x determined using 7798 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.012(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1321
_refine_ls_number_reflns         25261
_refine_ls_number_restraints     115
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0488
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0366P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1042
_refine_ls_wR_factor_ref         0.1106
_reflns_Friedel_coverage         0.947
_reflns_Friedel_fraction_full    0.978
_reflns_Friedel_fraction_max     0.970
_reflns_number_gt                21281
_reflns_number_total             25261
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ao0c03485_si_002.cif
_cod_data_source_block           cmpnd_4S
_cod_depositor_comments
;
Adding full bibliography for 4518149--4518150.cif.

2025-07-29
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C95 H110 Cl6 F24 Ir2 N2 O6 P4 S2 Sb4'
_cod_original_formula_weight         3103.94
_cod_original_formula_moiety
'2(C46 H50 Ir N O2 P2 S), 4(F6 Sb),3(C H2 Cl2), 2(H2 O)'
_cod_original_formula_units_Z            2
_cod_original_cell_volume        5537.9(16)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4518150
_shelx_shelxl_version_number     2018/3
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, 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 0.39618(6) 0.37787(2) 0.39748(6) 0.03420(13) Uani 1 1 d . . . . .
S1 S 0.3631(4) 0.32716(10) 0.3736(4) 0.0388(9) Uani 1 1 d . . . . .
P1 P 0.3440(4) 0.37008(10) 0.5974(4) 0.0350(10) Uani 1 1 d . . . . .
P2 P 0.5950(4) 0.36817(11) 0.4813(4) 0.0349(10) Uani 1 1 d . . . . .
N1 N 0.757(3) 0.2593(6) -0.193(2) 0.081(8) Uani 1 1 d . . . . .
O1 O 0.7347(19) 0.2316(5) -0.1792(18) 0.084(6) Uani 1 1 d . . . . .
O2 O 0.811(2) 0.2689(6) -0.266(2) 0.103(8) Uani 1 1 d . . . . .
C1 C 0.232(2) 0.3970(5) 0.3014(19) 0.048(5) Uani 1 1 d . . . . .
C2 C 0.2823(17) 0.4192(4) 0.375(2) 0.048(5) Uani 1 1 d . . . . .
C3 C 0.4047(17) 0.4243(4) 0.3362(18) 0.041(4) Uani 1 1 d . . . . .
C4 C 0.4204(18) 0.4070(5) 0.2305(17) 0.044(5) Uani 1 1 d . . . . .
C5 C 0.3169(16) 0.3902(5) 0.2109(19) 0.041(5) Uani 1 1 d . . . . .
C6 C 0.0988(18) 0.3896(5) 0.294(2) 0.058(6) Uani 1 1 d . . . . .
H6A H 0.087958 0.369531 0.265226 0.087 Uiso 1 1 calc R U . . .
H6B H 0.055203 0.402850 0.237237 0.087 Uiso 1 1 calc R U . . .
H6C H 0.066169 0.391465 0.375057 0.087 Uiso 1 1 calc R U . . .
C7 C 0.2168(19) 0.4364(5) 0.459(2) 0.054(5) Uani 1 1 d . . . . .
H7A H 0.164962 0.423668 0.505954 0.081 Uiso 1 1 calc R U . . .
H7B H 0.165845 0.450618 0.413867 0.081 Uiso 1 1 calc R U . . .
H7C H 0.274934 0.446541 0.514966 0.081 Uiso 1 1 calc R U . . .
C8 C 0.488(2) 0.4497(5) 0.376(2) 0.059(6) Uani 1 1 d . . . . .
H8A H 0.459986 0.458079 0.451435 0.089 Uiso 1 1 calc R U . . .
H8B H 0.484556 0.464618 0.311751 0.089 Uiso 1 1 calc R U . . .
H8C H 0.571681 0.442735 0.388969 0.089 Uiso 1 1 calc R U . . .
C9 C 0.5176(17) 0.4115(5) 0.1351(17) 0.048(5) Uani 1 1 d . . . . .
H9A H 0.579119 0.425401 0.166698 0.072 Uiso 1 1 calc R U . . .
H9B H 0.478286 0.419069 0.059375 0.072 Uiso 1 1 calc R U . . .
H9C H 0.556882 0.392881 0.118747 0.072 Uiso 1 1 calc R U . . .
C10 C 0.2881(18) 0.3723(6) 0.0967(16) 0.056(6) Uani 1 1 d . . . . .
H15A H 0.353738 0.374586 0.040381 0.084 Uiso 1 1 calc R U . . .
H15B H 0.210907 0.378881 0.057113 0.084 Uiso 1 1 calc R U . . .
H15C H 0.281082 0.351716 0.118987 0.084 Uiso 1 1 calc R U . . .
C11 C 0.3397(19) 0.4015(5) 0.6922(19) 0.047(5) Uani 1 1 d . . . . .
C12 C 0.424(2) 0.4235(5) 0.6772(19) 0.051(5) Uani 1 1 d . . . . .
H12 H 0.482267 0.421721 0.617019 0.061 Uiso 1 1 calc R U . . .
C13 C 0.422(3) 0.4490(6) 0.753(3) 0.084(9) Uani 1 1 d . . . . .
H13 H 0.478691 0.464260 0.742495 0.101 Uiso 1 1 calc R U . . .
C14 C 0.341(2) 0.4514(6) 0.8387(19) 0.066(7) Uani 1 1 d . . . . .
H14 H 0.342406 0.468205 0.888955 0.079 Uiso 1 1 calc R U . . .
C15 C 0.256(2) 0.4303(5) 0.8560(19) 0.055(5) Uani 1 1 d . . . . .
H15 H 0.196938 0.432352 0.915371 0.065 Uiso 1 1 calc R U . . .
C16 C 0.261(2) 0.4055(5) 0.7819(17) 0.051(5) Uani 1 1 d . . . . .
H16 H 0.204084 0.390326 0.795516 0.061 Uiso 1 1 calc R U . . .
C17 C 0.2020(16) 0.3518(4) 0.6146(16) 0.038(4) Uani 1 1 d . U . . .
C18 C 0.0900(16) 0.3668(5) 0.5986(16) 0.046(4) Uani 1 1 d . U . . .
H18 H 0.088433 0.387184 0.584487 0.056 Uiso 1 1 calc R U . . .
C19 C -0.0207(17) 0.3507(5) 0.6041(16) 0.045(4) Uani 1 1 d . U . . .
H19 H -0.096313 0.360793 0.600382 0.055 Uiso 1 1 calc R U . . .
C20 C -0.021(2) 0.3223(6) 0.614(2) 0.060(5) Uani 1 1 d . U . . .
H20 H -0.096487 0.312240 0.610640 0.072 Uiso 1 1 calc R U . . .
C21 C 0.0876(19) 0.3063(5) 0.6297(18) 0.048(4) Uani 1 1 d . U . . .
H21 H 0.085455 0.285734 0.639162 0.057 Uiso 1 1 calc R U . . .
C22 C 0.1950(17) 0.3206(4) 0.6312(16) 0.040(3) Uani 1 1 d . U . . .
H22 H 0.268596 0.309876 0.643478 0.048 Uiso 1 1 calc R U . . .
C23 C 0.5880(17) 0.3603(4) 0.6438(16) 0.042(4) Uani 1 1 d . . . . .
H23A H 0.653779 0.346551 0.669128 0.050 Uiso 1 1 calc R U . . .
H23B H 0.601011 0.378496 0.691030 0.050 Uiso 1 1 calc R U . . .
C24 C 0.4642(19) 0.3472(4) 0.6716(16) 0.042(4) Uani 1 1 d . . . . .
H24 H 0.458614 0.327339 0.634868 0.050 Uiso 1 1 calc R U . . .
C25 C 0.4534(19) 0.3443(5) 0.8119(16) 0.047(5) Uani 1 1 d . . . . .
H25A H 0.519261 0.331926 0.845986 0.070 Uiso 1 1 calc R U . . .
H25B H 0.374425 0.335654 0.828535 0.070 Uiso 1 1 calc R U . . .
H25C H 0.459585 0.363636 0.849583 0.070 Uiso 1 1 calc R U . . .
C26 C 0.7036(17) 0.3981(5) 0.4720(17) 0.040(4) Uani 1 1 d . . . . .
C27 C 0.7422(18) 0.4069(5) 0.3580(17) 0.042(5) Uani 1 1 d . . . . .
H27 H 0.711100 0.397430 0.286057 0.051 Uiso 1 1 calc R U . . .
C28 C 0.8266(18) 0.4298(5) 0.349(2) 0.049(5) Uani 1 1 d . . . . .
H28 H 0.851900 0.436270 0.272723 0.059 Uiso 1 1 calc R U . . .
C29 C 0.871(2) 0.4424(6) 0.457(3) 0.062(6) Uani 1 1 d . . . . .
H29 H 0.931810 0.457114 0.452712 0.075 Uiso 1 1 calc R U . . .
C30 C 0.835(2) 0.4353(6) 0.565(2) 0.061(6) Uani 1 1 d . . . . .
H30 H 0.864412 0.445688 0.635312 0.073 Uiso 1 1 calc R U . . .
C31 C 0.7537(17) 0.4127(5) 0.5768(18) 0.045(5) Uani 1 1 d . . . . .
H31 H 0.731137 0.406981 0.655494 0.053 Uiso 1 1 calc R U . . .
C32 C 0.6804(16) 0.3367(5) 0.4301(15) 0.038(3) Uani 1 1 d . . . . .
C33 C 0.6475(19) 0.3085(5) 0.4684(19) 0.052(4) Uani 1 1 d . . . . .
H33 H 0.583280 0.306063 0.522215 0.062 Uiso 1 1 calc R U . . .
C34 C 0.708(2) 0.2848(6) 0.428(2) 0.056(4) Uani 1 1 d . . . . .
H34 H 0.687253 0.265962 0.454728 0.067 Uiso 1 1 calc R U . . .
C35 C 0.797(2) 0.2880(6) 0.350(2) 0.060(5) Uani 1 1 d . . . . .
H35 H 0.835911 0.271242 0.319917 0.071 Uiso 1 1 calc R U . . .
C36 C 0.833(2) 0.3142(6) 0.314(2) 0.056(4) Uani 1 1 d . . . . .
H36 H 0.901036 0.315736 0.264480 0.068 Uiso 1 1 calc R U . . .
C37 C 0.774(2) 0.3390(5) 0.3483(18) 0.049(4) Uani 1 1 d . . . . .
H37 H 0.796862 0.357400 0.317177 0.059 Uiso 1 1 calc R U . . .
C38 C 0.2064(17) 0.3194(4) 0.3296(17) 0.044(4) Uani 1 1 d . . . . .
H38A H 0.154747 0.324777 0.396147 0.065 Uiso 1 1 calc R U . . .
H38B H 0.197230 0.298635 0.312115 0.065 Uiso 1 1 calc R U . . .
H38C H 0.181922 0.330671 0.256580 0.065 Uiso 1 1 calc R U . . .
C39 C 0.4374(17) 0.3106(5) 0.2480(15) 0.040(4) Uani 1 1 d . . . . .
C40 C 0.4130(19) 0.2822(5) 0.2240(19) 0.046(5) Uani 1 1 d . . . . .
H40 H 0.359119 0.271669 0.272809 0.055 Uiso 1 1 calc R U . . .
C41 C 0.4658(19) 0.2688(5) 0.1301(19) 0.051(5) Uani 1 1 d . . . . .
H41 H 0.444764 0.249247 0.109820 0.061 Uiso 1 1 calc R U . . .
C42 C 0.549(2) 0.2832(6) 0.0648(17) 0.053(5) Uani 1 1 d . . . . .
C43 C 0.5778(17) 0.3119(4) 0.0926(15) 0.037(4) Uani 1 1 d . . . . .
H43 H 0.639809 0.321366 0.050254 0.044 Uiso 1 1 calc R U . . .
C44 C 0.5188(18) 0.3269(5) 0.1796(15) 0.043(5) Uani 1 1 d . . . . .
H44 H 0.531748 0.347096 0.193188 0.052 Uiso 1 1 calc R U . . .
C45 C 0.614(2) 0.2664(5) -0.031(2) 0.062(6) Uani 1 1 d . . . . .
H45 H 0.592405 0.246548 -0.040239 0.074 Uiso 1 1 calc R U . . .
C46 C 0.697(2) 0.2761(6) -0.103(2) 0.055(6) Uani 1 1 d . . . . .
H46 H 0.719970 0.295992 -0.094100 0.066 Uiso 1 1 calc R U . . .
Ir51 Ir 0.58453(6) 0.10186(2) 0.58735(6) 0.03607(14) Uani 1 1 d . . . . .
S51 S 0.6097(4) 0.15246(10) 0.6193(4) 0.0404(9) Uani 1 1 d . . . . .
P51 P 0.3845(4) 0.10989(11) 0.6380(4) 0.0380(11) Uani 1 1 d . . . . .
P52 P 0.5024(4) 0.11124(10) 0.3868(4) 0.0359(10) Uani 1 1 d . . . . .
N51 N 1.1783(19) 0.2213(6) 0.239(2) 0.067(6) Uani 1 1 d . . . . .
O51 O 1.248(2) 0.2091(6) 0.170(3) 0.139(12) Uani 1 1 d . . . . .
O52 O 1.1669(18) 0.2465(5) 0.2470(17) 0.084(6) Uani 1 1 d . . . . .
C51 C 0.684(2) 0.0819(6) 0.755(2) 0.054(6) Uani 1 1 d . . . . .
C52 C 0.6078(19) 0.0602(5) 0.6968(16) 0.048(5) Uani 1 1 d . . . . .
C53 C 0.6451(17) 0.0545(4) 0.5782(17) 0.040(4) Uani 1 1 d . . . . .
C54 C 0.7501(18) 0.0734(5) 0.5606(17) 0.046(5) Uani 1 1 d . . . . .
C55 C 0.775(2) 0.0889(5) 0.6684(16) 0.045(5) Uani 1 1 d . . . . .
C56 C 0.6898(17) 0.0903(6) 0.8851(16) 0.057(7) Uani 1 1 d . . . . .
H56A H 0.740895 0.107704 0.896476 0.085 Uiso 1 1 calc R U . . .
H56C H 0.725126 0.074389 0.934556 0.085 Uiso 1 1 calc R U . . .
H56B H 0.607424 0.094533 0.910538 0.085 Uiso 1 1 calc R U . . .
C57 C 0.512(2) 0.0413(5) 0.7598(18) 0.053(5) Uani 1 1 d . . . . .
H57A H 0.470582 0.053203 0.819368 0.080 Uiso 1 1 calc R U . . .
H57B H 0.552431 0.024886 0.801485 0.080 Uiso 1 1 calc R U . . .
H57C H 0.451257 0.034030 0.698308 0.080 Uiso 1 1 calc R U . . .
C58 C 0.602(2) 0.0299(5) 0.5001(18) 0.052(5) Uani 1 1 d . . . . .
H58A H 0.521500 0.023593 0.524130 0.078 Uiso 1 1 calc R U . . .
H58B H 0.659758 0.013648 0.510024 0.078 Uiso 1 1 calc R U . . .
H58C H 0.596725 0.036054 0.414670 0.078 Uiso 1 1 calc R U . . .
C59 C 0.8426(19) 0.0682(6) 0.4676(18) 0.059(6) Uani 1 1 d . . . . .
H59A H 0.806538 0.056078 0.401667 0.088 Uiso 1 1 calc R U . . .
H59B H 0.913533 0.058201 0.506072 0.088 Uiso 1 1 calc R U . . .
H59C H 0.868307 0.086818 0.434191 0.088 Uiso 1 1 calc R U . . .
C60 C 0.8858(18) 0.1071(7) 0.699(2) 0.069(8) Uani 1 1 d . . . . .
H60A H 0.898864 0.120517 0.631480 0.103 Uiso 1 1 calc R U . . .
H60B H 0.957286 0.094487 0.711681 0.103 Uiso 1 1 calc R U . . .
H60C H 0.873550 0.118223 0.773308 0.103 Uiso 1 1 calc R U . . .
C61 C 0.2895(17) 0.0782(5) 0.637(2) 0.046(4) Uani 1 1 d . U . . .
C62 C 0.299(2) 0.0577(5) 0.547(2) 0.054(4) Uani 1 1 d . U . . .
H62 H 0.357901 0.059963 0.486860 0.065 Uiso 1 1 calc R U . . .
C63 C 0.221(3) 0.0331(6) 0.544(2) 0.068(6) Uani 1 1 d . U . . .
H63 H 0.232199 0.017962 0.487151 0.081 Uiso 1 1 calc R U . . .
C64 C 0.128(2) 0.0312(6) 0.625(3) 0.074(6) Uani 1 1 d . U . . .
H64 H 0.072109 0.015547 0.618707 0.089 Uiso 1 1 calc R U . . .
C65 C 0.118(2) 0.0514(6) 0.711(3) 0.075(7) Uani 1 1 d . U . . .
H65 H 0.055718 0.049171 0.766679 0.090 Uiso 1 1 calc R U . . .
C66 C 0.192(2) 0.0751(6) 0.723(2) 0.059(5) Uani 1 1 d . U . . .
H66 H 0.181638 0.089175 0.784921 0.071 Uiso 1 1 calc R U . . .
C67 C 0.3677(15) 0.1295(5) 0.7826(16) 0.038(4) Uani 1 1 d . . . . .
C68 C 0.3797(16) 0.1136(5) 0.8942(16) 0.045(4) Uani 1 1 d . . . . .
H68 H 0.391756 0.093127 0.891523 0.054 Uiso 1 1 calc R U . . .
C69 C 0.374(2) 0.1268(6) 1.003(2) 0.060(6) Uani 1 1 d . . . . .
H69 H 0.381115 0.115999 1.076514 0.072 Uiso 1 1 calc R U . . .
C70 C 0.358(2) 0.1571(5) 1.0043(19) 0.053(5) Uani 1 1 d . . . . .
H70 H 0.352752 0.166888 1.079893 0.064 Uiso 1 1 calc R U . . .
C71 C 0.351(2) 0.1723(6) 0.9001(18) 0.059(6) Uani 1 1 d . . . . .
H71 H 0.345691 0.192912 0.903408 0.071 Uiso 1 1 calc R U . . .
C72 C 0.3514(18) 0.1584(4) 0.7859(18) 0.043(4) Uani 1 1 d . . . . .
H72 H 0.340353 0.169293 0.712582 0.051 Uiso 1 1 calc R U . . .
C73 C 0.3370(15) 0.1201(4) 0.3972(15) 0.039(4) Uani 1 1 d . . . . .
H73A H 0.312152 0.134183 0.332247 0.047 Uiso 1 1 calc R U . . .
H73B H 0.288031 0.102245 0.383671 0.047 Uiso 1 1 calc R U . . .
C74 C 0.3103(15) 0.1330(5) 0.5208(16) 0.036(4) Uani 1 1 d . . . . .
H74 H 0.349838 0.152618 0.526581 0.043 Uiso 1 1 calc R U . . .
C75 C 0.1781(17) 0.1372(5) 0.5312(19) 0.048(5) Uani 1 1 d . . . . .
H75A H 0.134358 0.119960 0.499813 0.071 Uiso 1 1 calc R U . . .
H75B H 0.151120 0.154279 0.483619 0.071 Uiso 1 1 calc R U . . .
H75C H 0.160793 0.140145 0.616912 0.071 Uiso 1 1 calc R U . . .
C76 C 0.5082(19) 0.0819(4) 0.2803(16) 0.041(4) Uani 1 1 d . . . . .
C77 C 0.6220(18) 0.0725(5) 0.2431(17) 0.043(4) Uani 1 1 d . . . . .
H77 H 0.694323 0.081953 0.273417 0.052 Uiso 1 1 calc R U . . .
C78 C 0.630(2) 0.0490(6) 0.161(2) 0.054(6) Uani 1 1 d . . . . .
H78 H 0.707480 0.043493 0.134614 0.064 Uiso 1 1 calc R U . . .
C79 C 0.531(2) 0.0343(5) 0.118(2) 0.054(5) Uani 1 1 d . . . . .
H79 H 0.538677 0.017510 0.068014 0.065 Uiso 1 1 calc R U . . .
C80 C 0.414(2) 0.0448(5) 0.1501(19) 0.058(6) Uani 1 1 d . . . . .
H80 H 0.342519 0.036305 0.112788 0.070 Uiso 1 1 calc R U . . .
C81 C 0.4018(19) 0.0670(5) 0.2340(19) 0.049(5) Uani 1 1 d . . . . .
H81 H 0.323590 0.072200 0.260293 0.059 Uiso 1 1 calc R U . . .
C82 C 0.5571(17) 0.1427(4) 0.3008(17) 0.041(3) Uani 1 1 d . U . . .
C83 C 0.5182(17) 0.1705(4) 0.3361(17) 0.043(3) Uani 1 1 d . U . . .
H83 H 0.463016 0.172407 0.399361 0.051 Uiso 1 1 calc R U . . .
C84 C 0.561(2) 0.1955(5) 0.278(2) 0.059(5) Uani 1 1 d . U . . .
H84 H 0.534016 0.214184 0.302340 0.071 Uiso 1 1 calc R U . . .
C85 C 0.643(2) 0.1933(5) 0.184(2) 0.064(6) Uani 1 1 d . U . . .
H85 H 0.674224 0.210138 0.146379 0.077 Uiso 1 1 calc R U . . .
C86 C 0.678(2) 0.1652(5) 0.148(2) 0.059(5) Uani 1 1 d . U . . .
H86 H 0.731500 0.162962 0.083895 0.070 Uiso 1 1 calc R U . . .
C87 C 0.6324(19) 0.1402(5) 0.2070(19) 0.049(4) Uani 1 1 d . U . . .
H87 H 0.655228 0.121410 0.180264 0.058 Uiso 1 1 calc R U . . .
C88 C 0.6505(18) 0.1606(6) 0.7798(16) 0.055(6) Uani 1 1 d . . . . .
H88A H 0.607336 0.147249 0.831989 0.082 Uiso 1 1 calc R U . . .
H88B H 0.627190 0.180670 0.797740 0.082 Uiso 1 1 calc R U . . .
H88C H 0.738691 0.158297 0.795285 0.082 Uiso 1 1 calc R U . . .
C89 C 0.7349(17) 0.1685(4) 0.5474(18) 0.044(4) Uani 1 1 d . . . . .
C90 C 0.761(2) 0.1974(6) 0.571(2) 0.057(6) Uani 1 1 d . . . . .
H90 H 0.714874 0.207675 0.628658 0.069 Uiso 1 1 calc R U . . .
C91 C 0.851(2) 0.2115(5) 0.5139(19) 0.049(5) Uani 1 1 d . . . . .
H91 H 0.865874 0.231391 0.532141 0.058 Uiso 1 1 calc R U . . .
C92 C 0.9212(19) 0.1977(4) 0.4297(16) 0.042(4) Uani 1 1 d . . . . .
C93 C 0.8933(18) 0.1676(5) 0.4042(17) 0.047(5) Uani 1 1 d . . . . .
H93 H 0.937411 0.157204 0.346214 0.057 Uiso 1 1 calc R U . . .
C94 C 0.8015(16) 0.1539(5) 0.4650(16) 0.042(4) Uani 1 1 d . . . . .
H94 H 0.784499 0.134002 0.449116 0.050 Uiso 1 1 calc R U . . .
C95 C 1.0133(18) 0.2129(5) 0.3708(16) 0.047(5) Uani 1 1 d . . . . .
H95 H 1.024094 0.232866 0.390700 0.056 Uiso 1 1 calc R U . . .
C96 C 1.085(2) 0.2018(6) 0.291(2) 0.061(6) Uani 1 1 d . . . . .
H96 H 1.078277 0.182049 0.266640 0.073 Uiso 1 1 calc R U . . .
Sb1 Sb 0.85479(14) 0.37856(5) 0.96099(12) 0.0599(4) Uani 1 1 d . U . . .
F1 F 0.755(2) 0.3685(5) 1.0787(15) 0.127(6) Uani 1 1 d . U . . .
F2 F 0.974(3) 0.3875(8) 0.861(3) 0.261(10) Uani 1 1 d . U . . .
F3 F 0.8170(13) 0.3446(4) 0.8757(13) 0.079(4) Uani 1 1 d . U . . .
F4 F 0.8862(17) 0.4123(4) 1.0551(15) 0.094(4) Uani 1 1 d . U . . .
F5 F 0.982(2) 0.3613(7) 1.041(3) 0.216(9) Uani 1 1 d . U . . .
F6 F 0.715(3) 0.3954(5) 0.888(2) 0.163(7) Uani 1 1 d . U . . .
Sb2 Sb 1.02047(12) 0.09972(4) 0.13359(13) 0.0518(3) Uani 1 1 d . U . . .
F7 F 1.1523(19) 0.0829(4) 0.060(2) 0.145(6) Uani 1 1 d . U . . .
F8 F 0.9000(12) 0.1136(4) 0.2312(18) 0.095(4) Uani 1 1 d . U . . .
F9 F 0.9287(14) 0.0663(3) 0.0960(14) 0.077(3) Uani 1 1 d . U . . .
F10 F 1.1123(13) 0.1334(3) 0.1752(14) 0.075(3) Uani 1 1 d . U . . .
F11 F 0.948(2) 0.1191(5) 0.0027(18) 0.138(6) Uani 1 1 d . U . . .
F12 F 1.0895(15) 0.0805(4) 0.2733(16) 0.097(4) Uani 1 1 d . U . . .
Sb3 Sb 0.83828(13) -0.00909(4) 0.85009(12) 0.0444(2) Uani 1 1 d . . . . .
F13 F 0.9595(15) -0.0204(4) 0.7509(15) 0.091(5) Uani 1 1 d . . . . .
F14 F 0.7128(16) 0.0022(4) 0.9507(13) 0.096(6) Uani 1 1 d . . . . .
F15 F 0.7969(18) -0.0473(4) 0.8693(15) 0.093(5) Uani 1 1 d . . . . .
F16 F 0.8657(15) 0.0304(3) 0.8230(17) 0.089(5) Uani 1 1 d . . . . .
F17 F 0.941(2) -0.0112(6) 0.9848(18) 0.154(11) Uani 1 1 d . . . . .
F18 F 0.7345(17) -0.0078(5) 0.7113(15) 0.105(6) Uani 1 1 d . . . . .
Sb4 Sb 0.37663(13) 0.23986(4) 0.60698(13) 0.0541(3) Uani 1 1 d . . . . .
F19 F 0.491(2) 0.2389(6) 0.4915(19) 0.116(5) Uani 1 1 d . . . . .
F20 F 0.2618(15) 0.2387(6) 0.7246(15) 0.097(4) Uani 1 1 d . . . . .
F21 F 0.4846(16) 0.2193(3) 0.712(2) 0.099(6) Uani 1 1 d . . . . .
F22 F 0.2700(17) 0.2605(4) 0.4990(15) 0.089(5) Uani 1 1 d . . . . .
F23 F 0.3144(16) 0.2049(3) 0.5433(15) 0.078(4) Uani 1 1 d . . . . .
F24 F 0.4397(15) 0.2749(3) 0.6695(15) 0.079(4) Uani 1 1 d . . . . .
C47 C 0.970(3) 0.0102(12) 0.259(5) 0.17(2) Uani 1 1 d . . . . .
H47B H 0.964348 0.031318 0.274647 0.202 Uiso 1 1 calc R U . . .
H47A H 0.921853 0.006030 0.182267 0.202 Uiso 1 1 calc R U . . .
Cl1 Cl 0.9073(9) -0.0067(2) 0.3681(8) 0.098(2) Uani 1 1 d . . . . .
Cl2 Cl 1.1296(8) 0.00071(19) 0.2392(7) 0.106(3) Uani 1 1 d . . . . .
C48 C 1.062(2) 0.2925(7) 0.938(2) 0.087(9) Uani 1 1 d . . . . .
H48A H 1.028290 0.311562 0.911005 0.104 Uiso 1 1 calc R U . . .
H48B H 1.049344 0.278928 0.868341 0.104 Uiso 1 1 calc R U . . .
Cl3 Cl 0.9803(11) 0.2807(5) 1.0482(12) 0.191(8) Uani 1 1 d . . . . .
Cl4 Cl 1.2112(9) 0.2964(3) 0.9661(8) 0.125(4) Uani 1 1 d . . . . .
C49 C 0.234(3) -0.0235(9) 0.965(3) 0.122(15) Uani 1 1 d . . . . .
H49A H 0.179520 -0.039333 0.933959 0.146 Uiso 1 1 calc R U . . .
H49B H 0.182287 -0.008026 0.998140 0.146 Uiso 1 1 calc R U . . .
Cl5 Cl 0.3091(10) -0.0107(3) 0.8561(12) 0.144(4) Uani 1 1 d . . . . .
Cl6 Cl 0.3335(9) -0.0370(2) 1.0816(10) 0.122(3) Uani 1 1 d . . . . .
O3 O 1.0209(9) 0.1836(3) 0.7729(9) 0.037(3) Uani 1 1 d . . . . .
O4 O 0.9322(12) 0.1970(5) 1.0108(13) 0.072(5) 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'
Cl Cl 0.1484 0.1585 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ir1 C3 61.7(7) . . ?
C1 Ir1 C5 37.3(7) . . ?
C3 Ir1 C5 60.5(7) . . ?
C1 Ir1 C2 36.2(8) . . ?
C3 Ir1 C2 37.4(7) . . ?
C5 Ir1 C2 60.6(8) . . ?
C1 Ir1 C4 61.0(7) . . ?
C3 Ir1 C4 36.5(7) . . ?
C5 Ir1 C4 35.3(7) . . ?
C2 Ir1 C4 60.9(8) . . ?
C1 Ir1 P1 106.0(5) . . ?
C3 Ir1 P1 116.5(5) . . ?
C5 Ir1 P1 142.5(5) . . ?
C2 Ir1 P1 94.0(6) . . ?
C4 Ir1 P1 152.6(6) . . ?
C1 Ir1 P2 165.5(6) . . ?
C3 Ir1 P2 104.1(5) . . ?
C5 Ir1 P2 134.8(5) . . ?
C2 Ir1 P2 133.5(5) . . ?
C4 Ir1 P2 106.1(5) . . ?
P1 Ir1 P2 82.62(16) . . ?
C1 Ir1 S1 102.8(6) . . ?
C3 Ir1 S1 155.7(5) . . ?
C5 Ir1 S1 95.6(6) . . ?
C2 Ir1 S1 136.7(5) . . ?
C4 Ir1 S1 120.6(6) . . ?
P1 Ir1 S1 84.77(17) . . ?
P2 Ir1 S1 89.45(16) . . ?
C38 S1 C39 100.1(8) . . ?
C38 S1 Ir1 111.3(7) . . ?
C39 S1 Ir1 115.2(7) . . ?
C11 P1 C17 105.6(10) . . ?
C11 P1 C24 104.2(9) . . ?
C17 P1 C24 107.0(9) . . ?
C11 P1 Ir1 116.2(7) . . ?
C17 P1 Ir1 115.5(6) . . ?
C24 P1 Ir1 107.4(6) . . ?
C26 P2 C23 105.4(9) . . ?
C26 P2 C32 103.4(9) . . ?
C23 P2 C32 101.1(8) . . ?
C26 P2 Ir1 115.3(6) . . ?
C23 P2 Ir1 109.4(6) . . ?
C32 P2 Ir1 120.4(5) . . ?
O2 N1 O1 125(2) . . ?
O2 N1 C46 124(3) . . ?
O1 N1 C46 110(2) . . ?
C2 C1 C5 108(2) . . ?
C2 C1 C6 123.6(19) . . ?
C5 C1 C6 126(2) . . ?
C2 C1 Ir1 74.2(12) . . ?
C5 C1 Ir1 72.6(12) . . ?
C6 C1 Ir1 134.4(15) . . ?
C1 C2 C7 125.2(18) . . ?
C1 C2 C3 107.1(19) . . ?
C7 C2 C3 127.0(19) . . ?
C1 C2 Ir1 69.7(12) . . ?
C7 C2 Ir1 132.8(15) . . ?
C3 C2 Ir1 69.9(10) . . ?
C4 C3 C2 107.6(16) . . ?
C4 C3 C8 124.1(19) . . ?
C2 C3 C8 126.0(18) . . ?
C4 C3 Ir1 73.8(11) . . ?
C2 C3 Ir1 72.7(11) . . ?
C8 C3 Ir1 132.5(14) . . ?
C5 C4 C3 107.7(18) . . ?
C5 C4 C9 124.1(19) . . ?
C3 C4 C9 126(2) . . ?
C5 C4 Ir1 70.6(11) . . ?
C3 C4 Ir1 69.6(11) . . ?
C9 C4 Ir1 136.9(14) . . ?
C4 C5 C1 109(2) . . ?
C4 C5 C10 124.4(18) . . ?
C1 C5 C10 125.1(19) . . ?
C4 C5 Ir1 74.1(11) . . ?
C1 C5 Ir1 70.1(13) . . ?
C10 C5 Ir1 131.7(15) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H15A 109.5 . . ?
C5 C10 H15B 109.5 . . ?
H15A C10 H15B 109.5 . . ?
C5 C10 H15C 109.5 . . ?
H15A C10 H15C 109.5 . . ?
H15B C10 H15C 109.5 . . ?
C16 C11 C12 116(2) . . ?
C16 C11 P1 124.7(18) . . ?
C12 C11 P1 118.9(16) . . ?
C11 C12 C13 120(2) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C14 C13 C12 120(3) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 122(2) . . ?
C13 C14 H14 119.1 . . ?
C15 C14 H14 119.1 . . ?
C14 C15 C16 117(2) . . ?
C14 C15 H15 121.6 . . ?
C16 C15 H15 121.6 . . ?
C11 C16 C15 125(2) . . ?
C11 C16 H16 117.6 . . ?
C15 C16 H16 117.6 . . ?
C18 C17 C22 116.7(18) . . ?
C18 C17 P1 120.9(16) . . ?
C22 C17 P1 122.1(14) . . ?
C17 C18 C19 119(2) . . ?
C17 C18 H18 120.7 . . ?
C19 C18 H18 120.7 . . ?
C20 C19 C18 121.7(19) . . ?
C20 C19 H19 119.2 . . ?
C18 C19 H19 119.2 . . ?
C19 C20 C21 122(2) . . ?
C19 C20 H20 119.0 . . ?
C21 C20 H20 119.0 . . ?
C22 C21 C20 119(2) . . ?
C22 C21 H21 120.7 . . ?
C20 C21 H21 120.7 . . ?
C21 C22 C17 122.3(19) . . ?
C21 C22 H22 118.8 . . ?
C17 C22 H22 118.8 . . ?
C24 C23 P2 110.9(12) . . ?
C24 C23 H23A 109.5 . . ?
P2 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
P2 C23 H23B 109.5 . . ?
H23A C23 H23B 108.0 . . ?
C23 C24 C25 110.3(16) . . ?
C23 C24 P1 108.0(13) . . ?
C25 C24 P1 113.3(13) . . ?
C23 C24 H24 108.4 . . ?
C25 C24 H24 108.4 . . ?
P1 C24 H24 108.4 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C31 117.6(19) . . ?
C27 C26 P2 119.8(15) . . ?
C31 C26 P2 122.6(16) . . ?
C26 C27 C28 120.4(19) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C29 C28 C27 118(2) . . ?
C29 C28 H28 121.2 . . ?
C27 C28 H28 121.2 . . ?
C30 C29 C28 124(2) . . ?
C30 C29 H29 118.2 . . ?
C28 C29 H29 118.2 . . ?
C29 C30 C31 120(2) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C30 C31 C26 121(2) . . ?
C30 C31 H31 119.7 . . ?
C26 C31 H31 119.7 . . ?
C37 C32 C33 118(2) . . ?
C37 C32 P2 122.8(17) . . ?
C33 C32 P2 119.4(15) . . ?
C34 C33 C32 120(2) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C35 C34 C33 120(2) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C36 C35 C34 122(2) . . ?
C36 C35 H35 119.2 . . ?
C34 C35 H35 119.2 . . ?
C35 C36 C37 121(2) . . ?
C35 C36 H36 119.3 . . ?
C37 C36 H36 119.3 . . ?
C36 C37 C32 119(2) . . ?
C36 C37 H37 120.6 . . ?
C32 C37 H37 120.6 . . ?
S1 C38 H38A 109.5 . . ?
S1 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
S1 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 C44 122.2(18) . . ?
C40 C39 S1 117.5(15) . . ?
C44 C39 S1 120.3(16) . . ?
C39 C40 C41 120(2) . . ?
C39 C40 H40 120.1 . . ?
C41 C40 H40 120.1 . . ?
C40 C41 C42 120(2) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 H41 119.9 . . ?
C41 C42 C43 119.9(19) . . ?
C41 C42 C45 118(2) . . ?
C43 C42 C45 121.7(19) . . ?
C44 C43 C42 121.5(18) . . ?
C44 C43 H43 119.3 . . ?
C42 C43 H43 119.3 . . ?
C43 C44 C39 116.0(19) . . ?
C43 C44 H44 122.0 . . ?
C39 C44 H44 122.0 . . ?
C46 C45 C42 128(2) . . ?
C46 C45 H45 116.1 . . ?
C42 C45 H45 116.1 . . ?
C45 C46 N1 126(3) . . ?
C45 C46 H46 117.0 . . ?
N1 C46 H46 117.0 . . ?
C54 Ir51 C52 60.9(8) . . ?
C54 Ir51 C53 37.5(7) . . ?
C52 Ir51 C53 36.1(7) . . ?
C54 Ir51 C51 61.4(7) . . ?
C52 Ir51 C51 36.7(8) . . ?
C53 Ir51 C51 61.6(7) . . ?
C54 Ir51 C55 35.5(7) . . ?
C52 Ir51 C55 60.2(8) . . ?
C53 Ir51 C55 60.6(7) . . ?
C51 Ir51 C55 36.9(8) . . ?
C54 Ir51 P51 153.6(6) . . ?
C52 Ir51 P51 95.1(5) . . ?
C53 Ir51 P51 116.3(5) . . ?
C51 Ir51 P51 106.7(6) . . ?
C55 Ir51 P51 142.9(5) . . ?
C54 Ir51 S51 119.8(6) . . ?
C52 Ir51 S51 138.0(6) . . ?
C53 Ir51 S51 155.9(5) . . ?
C51 Ir51 S51 103.2(6) . . ?
C55 Ir51 S51 95.8(6) . . ?
P51 Ir51 S51 84.99(17) . . ?
C54 Ir51 P52 104.6(5) . . ?
C52 Ir51 P52 132.1(6) . . ?
C53 Ir51 P52 103.3(5) . . ?
C51 Ir51 P52 164.4(6) . . ?
C55 Ir51 P52 134.1(5) . . ?
P51 Ir51 P52 82.90(16) . . ?
S51 Ir51 P52 89.68(16) . . ?
C89 S51 C88 100.8(10) . . ?
C89 S51 Ir51 115.4(7) . . ?
C88 S51 Ir51 111.4(9) . . ?
C61 P51 C74 103.4(9) . . ?
C61 P51 C67 108.6(10) . . ?
C74 P51 C67 105.1(9) . . ?
C61 P51 Ir51 115.2(8) . . ?
C74 P51 Ir51 108.4(6) . . ?
C67 P51 Ir51 115.0(5) . . ?
C76 P52 C82 103.5(9) . . ?
C76 P52 C73 105.9(9) . . ?
C82 P52 C73 101.7(9) . . ?
C76 P52 Ir51 116.4(6) . . ?
C82 P52 Ir51 119.9(6) . . ?
C73 P52 Ir51 107.7(6) . . ?
O52 N51 O51 124(2) . . ?
O52 N51 C96 119(2) . . ?
O51 N51 C96 115(2) . . ?
C52 C51 C55 105.3(19) . . ?
C52 C51 C56 128(2) . . ?
C55 C51 C56 125(2) . . ?
C52 C51 Ir51 71.1(11) . . ?
C55 C51 Ir51 72.4(12) . . ?
C56 C51 Ir51 131.9(15) . . ?
C53 C52 C51 110.6(19) . . ?
C53 C52 C57 123(2) . . ?
C51 C52 C57 125.5(18) . . ?
C53 C52 Ir51 72.4(11) . . ?
C51 C52 Ir51 72.3(13) . . ?
C57 C52 Ir51 130.2(14) . . ?
C52 C53 C54 106.3(17) . . ?
C52 C53 C58 125.2(19) . . ?
C54 C53 C58 127.3(17) . . ?
C52 C53 Ir51 71.5(12) . . ?
C54 C53 Ir51 70.8(11) . . ?
C58 C53 Ir51 132.1(13) . . ?
C55 C54 C53 108.2(18) . . ?
C55 C54 C59 123(2) . . ?
C53 C54 C59 124(2) . . ?
C55 C54 Ir51 73.8(12) . . ?
C53 C54 Ir51 71.7(11) . . ?
C59 C54 Ir51 139.2(14) . . ?
C54 C55 C51 109(2) . . ?
C54 C55 C60 127(2) . . ?
C51 C55 C60 124(2) . . ?
C54 C55 Ir51 70.7(11) . . ?
C51 C55 Ir51 70.7(12) . . ?
C60 C55 Ir51 130.4(16) . . ?
C51 C56 H56A 109.5 . . ?
C51 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
C51 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56C C56 H56B 109.5 . . ?
C52 C57 H57A 109.5 . . ?
C52 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C52 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C53 C58 H58A 109.5 . . ?
C53 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C53 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C54 C59 H59A 109.5 . . ?
C54 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C54 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C55 C60 H60A 109.5 . . ?
C55 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C55 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 C66 119(2) . . ?
C62 C61 P51 119.6(17) . . ?
C66 C61 P51 121.1(19) . . ?
C61 C62 C63 119(2) . . ?
C61 C62 H62 120.3 . . ?
C63 C62 H62 120.3 . . ?
C64 C63 C62 120(3) . . ?
C64 C63 H63 120.0 . . ?
C62 C63 H63 120.0 . . ?
C65 C64 C63 120(3) . . ?
C65 C64 H64 120.0 . . ?
C63 C64 H64 120.0 . . ?
C64 C65 C66 124(3) . . ?
C64 C65 H65 118.2 . . ?
C66 C65 H65 118.2 . . ?
C65 C66 C61 118(3) . . ?
C65 C66 H66 121.2 . . ?
C61 C66 H66 121.2 . . ?
C72 C67 C68 119.5(18) . . ?
C72 C67 P51 121.8(14) . . ?
C68 C67 P51 118.5(15) . . ?
C69 C68 C67 121(2) . . ?
C69 C68 H68 119.3 . . ?
C67 C68 H68 119.3 . . ?
C68 C69 C70 118(2) . . ?
C68 C69 H69 120.9 . . ?
C70 C69 H69 120.9 . . ?
C71 C70 C69 121(2) . . ?
C71 C70 H70 119.7 . . ?
C69 C70 H70 119.7 . . ?
C70 C71 C72 121(2) . . ?
C70 C71 H71 119.3 . . ?
C72 C71 H71 119.3 . . ?
C67 C72 C71 118.7(19) . . ?
C67 C72 H72 120.7 . . ?
C71 C72 H72 120.7 . . ?
C74 C73 P52 111.9(11) . . ?
C74 C73 H73A 109.2 . . ?
P52 C73 H73A 109.2 . . ?
C74 C73 H73B 109.2 . . ?
P52 C73 H73B 109.2 . . ?
H73A C73 H73B 107.9 . . ?
C75 C74 C73 110.8(15) . . ?
C75 C74 P51 115.1(14) . . ?
C73 C74 P51 107.5(13) . . ?
C75 C74 H74 107.7 . . ?
C73 C74 H74 107.7 . . ?
P51 C74 H74 107.7 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C77 C76 C81 118.2(19) . . ?
C77 C76 P52 119.1(16) . . ?
C81 C76 P52 122.6(16) . . ?
C76 C77 C78 120.4(19) . . ?
C76 C77 H77 119.8 . . ?
C78 C77 H77 119.8 . . ?
C79 C78 C77 123(2) . . ?
C79 C78 H78 118.7 . . ?
C77 C78 H78 118.7 . . ?
C78 C79 C80 117(2) . . ?
C78 C79 H79 121.4 . . ?
C80 C79 H79 121.4 . . ?
C81 C80 C79 122(2) . . ?
C81 C80 H80 118.9 . . ?
C79 C80 H80 118.9 . . ?
C80 C81 C76 119(2) . . ?
C80 C81 H81 120.5 . . ?
C76 C81 H81 120.5 . . ?
C87 C82 C83 119.4(18) . . ?
C87 C82 P52 123.3(16) . . ?
C83 C82 P52 117.4(14) . . ?
C84 C83 C82 120.3(19) . . ?
C84 C83 H83 119.9 . . ?
C82 C83 H83 119.9 . . ?
C83 C84 C85 121(2) . . ?
C83 C84 H84 119.6 . . ?
C85 C84 H84 119.6 . . ?
C86 C85 C84 118(2) . . ?
C86 C85 H85 121.2 . . ?
C84 C85 H85 121.2 . . ?
C85 C86 C87 121(2) . . ?
C85 C86 H86 119.7 . . ?
C87 C86 H86 119.7 . . ?
C82 C87 C86 121(2) . . ?
C82 C87 H87 119.5 . . ?
C86 C87 H87 119.5 . . ?
S51 C88 H88A 109.5 . . ?
S51 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
S51 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C94 C89 C90 119.2(19) . . ?
C94 C89 S51 122.7(16) . . ?
C90 C89 S51 118.0(16) . . ?
C91 C90 C89 121(2) . . ?
C91 C90 H90 119.6 . . ?
C89 C90 H90 119.6 . . ?
C90 C91 C92 122(2) . . ?
C90 C91 H91 118.8 . . ?
C92 C91 H91 118.8 . . ?
C91 C92 C95 121.1(18) . . ?
C91 C92 C93 116.6(19) . . ?
C95 C92 C93 122.4(18) . . ?
C94 C93 C92 119.6(19) . . ?
C94 C93 H93 120.2 . . ?
C92 C93 H93 120.2 . . ?
C89 C94 C93 121(2) . . ?
C89 C94 H94 119.3 . . ?
C93 C94 H94 119.3 . . ?
C96 C95 C92 126(2) . . ?
C96 C95 H95 117.1 . . ?
C92 C95 H95 117.1 . . ?
C95 C96 N51 118(2) . . ?
C95 C96 H96 121.0 . . ?
N51 C96 H96 121.0 . . ?
F5 Sb1 F2 80(2) . . ?
F5 Sb1 F1 91.1(16) . . ?
F2 Sb1 F1 170.8(16) . . ?
F5 Sb1 F3 91.4(9) . . ?
F2 Sb1 F3 92.0(9) . . ?
F1 Sb1 F3 91.0(8) . . ?
F5 Sb1 F6 175.4(18) . . ?
F2 Sb1 F6 104.4(18) . . ?
F1 Sb1 F6 84.3(13) . . ?
F3 Sb1 F6 88.6(8) . . ?
F5 Sb1 F4 88.8(9) . . ?
F2 Sb1 F4 91.6(10) . . ?
F1 Sb1 F4 85.3(9) . . ?
F3 Sb1 F4 176.3(7) . . ?
F6 Sb1 F4 91.0(8) . . ?
F11 Sb2 F8 89.5(11) . . ?
F11 Sb2 F7 100.4(13) . . ?
F8 Sb2 F7 170.1(11) . . ?
F11 Sb2 F9 91.1(8) . . ?
F8 Sb2 F9 91.1(7) . . ?
F7 Sb2 F9 89.1(8) . . ?
F11 Sb2 F10 89.7(7) . . ?
F8 Sb2 F10 88.0(7) . . ?
F7 Sb2 F10 91.7(8) . . ?
F9 Sb2 F10 178.7(7) . . ?
F11 Sb2 F12 177.2(12) . . ?
F8 Sb2 F12 87.7(9) . . ?
F7 Sb2 F12 82.4(11) . . ?
F9 Sb2 F12 88.9(7) . . ?
F10 Sb2 F12 90.1(7) . . ?
F17 Sb3 F15 90.1(11) . . ?
F17 Sb3 F13 91.8(10) . . ?
F15 Sb3 F13 89.4(8) . . ?
F17 Sb3 F18 178.7(10) . . ?
F15 Sb3 F18 88.9(10) . . ?
F13 Sb3 F18 87.4(9) . . ?
F17 Sb3 F16 94.7(11) . . ?
F15 Sb3 F16 174.5(7) . . ?
F13 Sb3 F16 93.0(7) . . ?
F18 Sb3 F16 86.2(10) . . ?
F17 Sb3 F14 88.7(10) . . ?
F15 Sb3 F14 90.2(8) . . ?
F13 Sb3 F14 179.4(10) . . ?
F18 Sb3 F14 92.1(8) . . ?
F16 Sb3 F14 87.4(8) . . ?
F19 Sb4 F20 177.0(12) . . ?
F19 Sb4 F21 88.8(12) . . ?
F20 Sb4 F21 89.3(10) . . ?
F19 Sb4 F24 91.2(9) . . ?
F20 Sb4 F24 91.2(9) . . ?
F21 Sb4 F24 90.0(7) . . ?
F19 Sb4 F23 88.3(9) . . ?
F20 Sb4 F23 89.3(9) . . ?
F21 Sb4 F23 90.1(7) . . ?
F24 Sb4 F23 179.5(6) . . ?
F19 Sb4 F22 90.1(11) . . ?
F20 Sb4 F22 91.8(9) . . ?
F21 Sb4 F22 178.9(7) . . ?
F24 Sb4 F22 90.2(7) . . ?
F23 Sb4 F22 89.8(7) . . ?
Cl1 C47 Cl2 115(3) . . ?
Cl1 C47 H47B 108.5 . . ?
Cl2 C47 H47B 108.5 . . ?
Cl1 C47 H47A 108.5 . . ?
Cl2 C47 H47A 108.5 . . ?
H47B C47 H47A 107.5 . . ?
Cl3 C48 Cl4 118.1(16) . . ?
Cl3 C48 H48A 107.8 . . ?
Cl4 C48 H48A 107.8 . . ?
Cl3 C48 H48B 107.8 . . ?
Cl4 C48 H48B 107.8 . . ?
H48A C48 H48B 107.1 . . ?
Cl5 C49 Cl6 110(2) . . ?
Cl5 C49 H49A 109.6 . . ?
Cl6 C49 H49A 109.6 . . ?
Cl5 C49 H49B 109.6 . . ?
Cl6 C49 H49B 109.6 . . ?
H49A C49 H49B 108.1 . . ?
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 C1 2.22(2) . ?
Ir1 C3 2.24(2) . ?
Ir1 C5 2.256(19) . ?
Ir1 C2 2.281(18) . ?
Ir1 C4 2.300(18) . ?
Ir1 P1 2.327(4) . ?
Ir1 P2 2.366(4) . ?
Ir1 S1 2.373(5) . ?
S1 C38 1.796(18) . ?
S1 C39 1.809(19) . ?
P1 C11 1.78(2) . ?
P1 C17 1.79(2) . ?
P1 C24 1.84(2) . ?
P2 C26 1.83(2) . ?
P2 C23 1.826(18) . ?
P2 C32 1.83(2) . ?
N1 O2 1.11(3) . ?
N1 O1 1.31(3) . ?
N1 C46 1.44(3) . ?
C1 C2 1.40(3) . ?
C1 C5 1.43(3) . ?
C1 C6 1.50(3) . ?
C2 C7 1.44(3) . ?
C2 C3 1.45(3) . ?
C3 C4 1.43(3) . ?
C3 C8 1.53(3) . ?
C4 C5 1.38(3) . ?
C4 C9 1.55(3) . ?
C5 C10 1.52(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H15A 0.9800 . ?
C10 H15B 0.9800 . ?
C10 H15C 0.9800 . ?
C11 C16 1.36(3) . ?
C11 C12 1.38(3) . ?
C12 C13 1.45(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.33(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.36(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.41(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.41(3) . ?
C17 C22 1.45(3) . ?
C18 C19 1.43(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.31(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.40(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.35(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.53(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.56(2) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.40(3) . ?
C26 C31 1.42(3) . ?
C27 C28 1.41(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.38(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.31(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.38(3) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C37 1.41(3) . ?
C32 C33 1.42(3) . ?
C33 C34 1.36(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.34(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.33(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.37(3) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.36(3) . ?
C39 C44 1.41(3) . ?
C40 C41 1.36(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.36(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.39(3) . ?
C42 C45 1.51(3) . ?
C43 C44 1.37(3) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C46 1.31(3) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
Ir51 C54 2.27(2) . ?
Ir51 C52 2.27(2) . ?
Ir51 C53 2.283(19) . ?
Ir51 C51 2.29(2) . ?
Ir51 C55 2.310(19) . ?
Ir51 P51 2.323(5) . ?
Ir51 S51 2.368(5) . ?
Ir51 P52 2.376(4) . ?
S51 C89 1.78(2) . ?
S51 C88 1.834(17) . ?
P51 C61 1.79(2) . ?
P51 C74 1.829(18) . ?
P51 C67 1.845(19) . ?
P52 C76 1.79(2) . ?
P52 C82 1.85(2) . ?
P52 C73 1.871(18) . ?
N51 O52 1.17(3) . ?
N51 O51 1.24(3) . ?
N51 C96 1.49(3) . ?
C51 C52 1.43(3) . ?
C51 C55 1.46(3) . ?
C51 C56 1.48(3) . ?
C52 C53 1.41(3) . ?
C52 C57 1.56(3) . ?
C53 C54 1.47(3) . ?
C53 C58 1.48(3) . ?
C54 C55 1.40(3) . ?
C54 C59 1.50(3) . ?
C55 C60 1.50(3) . ?
C56 H56A 0.9800 . ?
C56 H56C 0.9800 . ?
C56 H56B 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.38(3) . ?
C61 C66 1.47(3) . ?
C62 C63 1.42(3) . ?
C62 H62 0.9500 . ?
C63 C64 1.39(4) . ?
C63 H63 0.9500 . ?
C64 C65 1.33(4) . ?
C64 H64 0.9500 . ?
C65 C66 1.36(3) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C72 1.34(3) . ?
C67 C68 1.43(2) . ?
C68 C69 1.34(3) . ?
C68 H68 0.9500 . ?
C69 C70 1.40(3) . ?
C69 H69 0.9500 . ?
C70 C71 1.34(3) . ?
C70 H70 0.9500 . ?
C71 C72 1.41(3) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 C74 1.52(3) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C75 1.47(2) . ?
C74 H74 1.0000 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 C77 1.40(3) . ?
C76 C81 1.43(3) . ?
C77 C78 1.42(3) . ?
C77 H77 0.9500 . ?
C78 C79 1.34(3) . ?
C78 H78 0.9500 . ?
C79 C80 1.44(3) . ?
C79 H79 0.9500 . ?
C80 C81 1.39(3) . ?
C80 H80 0.9500 . ?
C81 H81 0.9500 . ?
C82 C87 1.36(3) . ?
C82 C83 1.41(3) . ?
C83 C84 1.41(3) . ?
C83 H83 0.9500 . ?
C84 C85 1.41(3) . ?
C84 H84 0.9500 . ?
C85 C86 1.41(3) . ?
C85 H85 0.9500 . ?
C86 C87 1.42(3) . ?
C86 H86 0.9500 . ?
C87 H87 0.9500 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 C94 1.37(3) . ?
C89 C90 1.38(3) . ?
C90 C91 1.36(3) . ?
C90 H90 0.9500 . ?
C91 C92 1.39(3) . ?
C91 H91 0.9500 . ?
C92 C95 1.41(3) . ?
C92 C93 1.44(3) . ?
C93 C94 1.39(3) . ?
C93 H93 0.9500 . ?
C94 H94 0.9500 . ?
C95 C96 1.31(3) . ?
C95 H95 0.9500 . ?
C96 H96 0.9500 . ?
Sb1 F5 1.80(2) . ?
Sb1 F2 1.80(2) . ?
Sb1 F1 1.799(16) . ?
Sb1 F3 1.858(14) . ?
Sb1 F6 1.861(19) . ?
Sb1 F4 1.888(15) . ?
Sb2 F11 1.838(16) . ?
Sb2 F8 1.860(15) . ?
Sb2 F7 1.861(17) . ?
Sb2 F9 1.873(14) . ?
Sb2 F10 1.892(14) . ?
Sb2 F12 1.895(15) . ?
Sb3 F17 1.814(12) . ?
Sb3 F15 1.829(16) . ?
Sb3 F13 1.839(15) . ?
Sb3 F18 1.855(12) . ?
Sb3 F16 1.865(15) . ?
Sb3 F14 1.884(14) . ?
Sb4 F19 1.831(14) . ?
Sb4 F20 1.852(10) . ?
Sb4 F21 1.866(15) . ?
Sb4 F24 1.870(15) . ?
Sb4 F23 1.870(15) . ?
Sb4 F22 1.879(17) . ?
C47 Cl1 1.61(6) . ?
C47 Cl2 1.84(3) . ?
C47 H47B 0.9900 . ?
C47 H47A 0.9900 . ?
C48 Cl3 1.63(3) . ?
C48 Cl4 1.66(3) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 Cl5 1.60(4) . ?
C49 Cl6 1.75(4) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C7 166.0(19) . . . . ?
C6 C1 C2 C7 4(3) . . . . ?
Ir1 C1 C2 C7 -129(2) . . . . ?
C5 C1 C2 C3 -5(2) . . . . ?
C6 C1 C2 C3 -166.6(18) . . . . ?
Ir1 C1 C2 C3 60.2(12) . . . . ?
C5 C1 C2 Ir1 -65.3(15) . . . . ?
C6 C1 C2 Ir1 133(2) . . . . ?
C1 C2 C3 C4 6(2) . . . . ?
C7 C2 C3 C4 -164.8(19) . . . . ?
Ir1 C2 C3 C4 66.1(13) . . . . ?
C1 C2 C3 C8 169(2) . . . . ?
C7 C2 C3 C8 -1(3) . . . . ?
Ir1 C2 C3 C8 -130(2) . . . . ?
C1 C2 C3 Ir1 -60.1(13) . . . . ?
C7 C2 C3 Ir1 129(2) . . . . ?
C2 C3 C4 C5 -5(2) . . . . ?
C8 C3 C4 C5 -168.5(18) . . . . ?
Ir1 C3 C4 C5 60.7(13) . . . . ?
C2 C3 C4 C9 160.7(18) . . . . ?
C8 C3 C4 C9 -3(3) . . . . ?
Ir1 C3 C4 C9 -134.0(19) . . . . ?
C2 C3 C4 Ir1 -65.3(12) . . . . ?
C8 C3 C4 Ir1 130.8(19) . . . . ?
C3 C4 C5 C1 2(2) . . . . ?
C9 C4 C5 C1 -164.2(19) . . . . ?
Ir1 C4 C5 C1 61.6(14) . . . . ?
C3 C4 C5 C10 170.0(19) . . . . ?
C9 C4 C5 C10 4(3) . . . . ?
Ir1 C4 C5 C10 -130(2) . . . . ?
C3 C4 C5 Ir1 -60.0(13) . . . . ?
C9 C4 C5 Ir1 134.2(19) . . . . ?
C2 C1 C5 C4 2(2) . . . . ?
C6 C1 C5 C4 163.3(19) . . . . ?
Ir1 C1 C5 C4 -64.1(14) . . . . ?
C2 C1 C5 C10 -166.1(19) . . . . ?
C6 C1 C5 C10 -5(3) . . . . ?
Ir1 C1 C5 C10 128(2) . . . . ?
C2 C1 C5 Ir1 66.3(14) . . . . ?
C6 C1 C5 Ir1 -133(2) . . . . ?
C17 P1 C11 C16 16(2) . . . . ?
C24 P1 C11 C16 -96(2) . . . . ?
Ir1 P1 C11 C16 145.9(18) . . . . ?
C17 P1 C11 C12 -165.3(17) . . . . ?
C24 P1 C11 C12 82.2(19) . . . . ?
Ir1 P1 C11 C12 -36(2) . . . . ?
C16 C11 C12 C13 -1(3) . . . . ?
P1 C11 C12 C13 -180(2) . . . . ?
C11 C12 C13 C14 1(4) . . . . ?
C12 C13 C14 C15 -1(5) . . . . ?
C13 C14 C15 C16 2(4) . . . . ?
C12 C11 C16 C15 2(4) . . . . ?
P1 C11 C16 C15 -179.4(17) . . . . ?
C14 C15 C16 C11 -3(4) . . . . ?
C11 P1 C17 C18 51.7(17) . . . . ?
C24 P1 C17 C18 162.3(14) . . . . ?
Ir1 P1 C17 C18 -78.2(16) . . . . ?
C11 P1 C17 C22 -135.6(15) . . . . ?
C24 P1 C17 C22 -25.0(17) . . . . ?
Ir1 P1 C17 C22 94.5(14) . . . . ?
C22 C17 C18 C19 2(2) . . . . ?
P1 C17 C18 C19 175.3(13) . . . . ?
C17 C18 C19 C20 -5(3) . . . . ?
C18 C19 C20 C21 5(3) . . . . ?
C19 C20 C21 C22 -2(3) . . . . ?
C20 C21 C22 C17 -1(3) . . . . ?
C18 C17 C22 C21 1(3) . . . . ?
P1 C17 C22 C21 -172.0(15) . . . . ?
C26 P2 C23 C24 152.9(13) . . . . ?
C32 P2 C23 C24 -99.7(14) . . . . ?
Ir1 P2 C23 C24 28.3(14) . . . . ?
P2 C23 C24 C25 -172.8(13) . . . . ?
P2 C23 C24 P1 -48.5(15) . . . . ?
C11 P1 C24 C23 -75.7(14) . . . . ?
C17 P1 C24 C23 172.7(12) . . . . ?
Ir1 P1 C24 C23 48.1(13) . . . . ?
C11 P1 C24 C25 46.6(16) . . . . ?
C17 P1 C24 C25 -65.0(16) . . . . ?
Ir1 P1 C24 C25 170.5(13) . . . . ?
C23 P2 C26 C27 171.7(15) . . . . ?
C32 P2 C26 C27 66.0(17) . . . . ?
Ir1 P2 C26 C27 -67.6(18) . . . . ?
C23 P2 C26 C31 -7(2) . . . . ?
C32 P2 C26 C31 -112.8(17) . . . . ?
Ir1 P2 C26 C31 113.6(16) . . . . ?
C31 C26 C27 C28 -1(3) . . . . ?
P2 C26 C27 C28 -179.5(16) . . . . ?
C26 C27 C28 C29 2(3) . . . . ?
C27 C28 C29 C30 -4(4) . . . . ?
C28 C29 C30 C31 5(4) . . . . ?
C29 C30 C31 C26 -3(4) . . . . ?
C27 C26 C31 C30 2(3) . . . . ?
P2 C26 C31 C30 -179.6(17) . . . . ?
C26 P2 C32 C37 -28.2(16) . . . . ?
C23 P2 C32 C37 -137.1(15) . . . . ?
Ir1 P2 C32 C37 102.4(15) . . . . ?
C26 P2 C32 C33 155.3(14) . . . . ?
C23 P2 C32 C33 46.3(15) . . . . ?
Ir1 P2 C32 C33 -74.2(14) . . . . ?
C37 C32 C33 C34 1(3) . . . . ?
P2 C32 C33 C34 178.1(16) . . . . ?
C32 C33 C34 C35 -1(3) . . . . ?
C33 C34 C35 C36 3(4) . . . . ?
C34 C35 C36 C37 -5(4) . . . . ?
C35 C36 C37 C32 5(3) . . . . ?
C33 C32 C37 C36 -3(3) . . . . ?
P2 C32 C37 C36 -179.7(16) . . . . ?
C38 S1 C39 C40 -55.1(17) . . . . ?
Ir1 S1 C39 C40 -174.5(13) . . . . ?
C38 S1 C39 C44 125.7(16) . . . . ?
Ir1 S1 C39 C44 6.3(17) . . . . ?
C44 C39 C40 C41 -1(3) . . . . ?
S1 C39 C40 C41 179.5(16) . . . . ?
C39 C40 C41 C42 4(3) . . . . ?
C40 C41 C42 C43 -1(3) . . . . ?
C40 C41 C42 C45 174(2) . . . . ?
C41 C42 C43 C44 -4(3) . . . . ?
C45 C42 C43 C44 -179.7(19) . . . . ?
C42 C43 C44 C39 7(3) . . . . ?
C40 C39 C44 C43 -4(3) . . . . ?
S1 C39 C44 C43 175.1(13) . . . . ?
C41 C42 C45 C46 -180(2) . . . . ?
C43 C42 C45 C46 -4(4) . . . . ?
C42 C45 C46 N1 -180(2) . . . . ?
O2 N1 C46 C45 165(3) . . . . ?
O1 N1 C46 C45 -12(4) . . . . ?
C55 C51 C52 C53 -2(2) . . . . ?
C56 C51 C52 C53 -168.5(19) . . . . ?
Ir51 C51 C52 C53 62.7(13) . . . . ?
C55 C51 C52 C57 168.0(19) . . . . ?
C56 C51 C52 C57 2(3) . . . . ?
Ir51 C51 C52 C57 -127(2) . . . . ?
C55 C51 C52 Ir51 -64.8(14) . . . . ?
C56 C51 C52 Ir51 129(2) . . . . ?
C51 C52 C53 C54 0(2) . . . . ?
C57 C52 C53 C54 -170.3(18) . . . . ?
Ir51 C52 C53 C54 62.6(12) . . . . ?
C51 C52 C53 C58 168.5(18) . . . . ?
C57 C52 C53 C58 -2(3) . . . . ?
Ir51 C52 C53 C58 -129.0(18) . . . . ?
C51 C52 C53 Ir51 -62.6(15) . . . . ?
C57 C52 C53 Ir51 127.0(19) . . . . ?
C52 C53 C54 C55 2(2) . . . . ?
C58 C53 C54 C55 -165.9(18) . . . . ?
Ir51 C53 C54 C55 65.3(13) . . . . ?
C52 C53 C54 C59 159.2(18) . . . . ?
C58 C53 C54 C59 -9(3) . . . . ?
Ir51 C53 C54 C59 -137.7(18) . . . . ?
C52 C53 C54 Ir51 -63.1(12) . . . . ?
C58 C53 C54 Ir51 128.8(18) . . . . ?
C53 C54 C55 C51 -4(2) . . . . ?
C59 C54 C55 C51 -161(2) . . . . ?
Ir51 C54 C55 C51 60.3(15) . . . . ?
C53 C54 C55 C60 170(2) . . . . ?
C59 C54 C55 C60 12(3) . . . . ?
Ir51 C54 C55 C60 -127(2) . . . . ?
C53 C54 C55 Ir51 -63.9(12) . . . . ?
C59 C54 C55 Ir51 139(2) . . . . ?
C52 C51 C55 C54 4(2) . . . . ?
C56 C51 C55 C54 170(2) . . . . ?
Ir51 C51 C55 C54 -60.4(14) . . . . ?
C52 C51 C55 C60 -170(2) . . . . ?
C56 C51 C55 C60 -3(3) . . . . ?
Ir51 C51 C55 C60 126(2) . . . . ?
C52 C51 C55 Ir51 63.9(13) . . . . ?
C56 C51 C55 Ir51 -129(2) . . . . ?
C74 P51 C61 C62 78.2(19) . . . . ?
C67 P51 C61 C62 -170.6(16) . . . . ?
Ir51 P51 C61 C62 -39.9(19) . . . . ?
C74 P51 C61 C66 -95.4(19) . . . . ?
C67 P51 C61 C66 16(2) . . . . ?
Ir51 P51 C61 C66 146.6(16) . . . . ?
C66 C61 C62 C63 -4(3) . . . . ?
P51 C61 C62 C63 -178.0(17) . . . . ?
C61 C62 C63 C64 6(4) . . . . ?
C62 C63 C64 C65 -5(4) . . . . ?
C63 C64 C65 C66 2(5) . . . . ?
C64 C65 C66 C61 -1(4) . . . . ?
C62 C61 C66 C65 2(4) . . . . ?
P51 C61 C66 C65 175.3(19) . . . . ?
C61 P51 C67 C72 -134.0(16) . . . . ?
C74 P51 C67 C72 -23.9(17) . . . . ?
Ir51 P51 C67 C72 95.2(15) . . . . ?
C61 P51 C67 C68 49.8(16) . . . . ?
C74 P51 C67 C68 159.9(14) . . . . ?
Ir51 P51 C67 C68 -81.1(14) . . . . ?
C72 C67 C68 C69 0(3) . . . . ?
P51 C67 C68 C69 176.7(15) . . . . ?
C67 C68 C69 C70 -1(3) . . . . ?
C68 C69 C70 C71 -1(3) . . . . ?
C69 C70 C71 C72 4(4) . . . . ?
C68 C67 C72 C71 2(3) . . . . ?
P51 C67 C72 C71 -173.9(16) . . . . ?
C70 C71 C72 C67 -5(3) . . . . ?
C76 P52 C73 C74 152.2(14) . . . . ?
C82 P52 C73 C74 -100.0(15) . . . . ?
Ir51 P52 C73 C74 27.0(15) . . . . ?
P52 C73 C74 C75 -174.5(14) . . . . ?
P52 C73 C74 P51 -47.8(16) . . . . ?
C61 P51 C74 C75 49.9(18) . . . . ?
C67 P51 C74 C75 -63.9(17) . . . . ?
Ir51 P51 C74 C75 172.6(14) . . . . ?
C61 P51 C74 C73 -74.2(14) . . . . ?
C67 P51 C74 C73 172.0(12) . . . . ?
Ir51 P51 C74 C73 48.6(13) . . . . ?
C82 P52 C76 C77 66.5(16) . . . . ?
C73 P52 C76 C77 173.1(15) . . . . ?
Ir51 P52 C76 C77 -67.3(16) . . . . ?
C82 P52 C76 C81 -115.5(17) . . . . ?
C73 P52 C76 C81 -8.9(19) . . . . ?
Ir51 P52 C76 C81 110.7(15) . . . . ?
C81 C76 C77 C78 1(3) . . . . ?
P52 C76 C77 C78 178.9(17) . . . . ?
C76 C77 C78 C79 -2(3) . . . . ?
C77 C78 C79 C80 5(4) . . . . ?
C78 C79 C80 C81 -8(3) . . . . ?
C79 C80 C81 C76 7(3) . . . . ?
C77 C76 C81 C80 -3(3) . . . . ?
P52 C76 C81 C80 178.9(16) . . . . ?
C76 P52 C82 C87 -26(2) . . . . ?
C73 P52 C82 C87 -135.6(18) . . . . ?
Ir51 P52 C82 C87 105.8(17) . . . . ?
C76 P52 C82 C83 154.4(15) . . . . ?
C73 P52 C82 C83 44.7(16) . . . . ?
Ir51 P52 C82 C83 -73.8(16) . . . . ?
C87 C82 C83 C84 -3(3) . . . . ?
P52 C82 C83 C84 177.1(17) . . . . ?
C82 C83 C84 C85 0(3) . . . . ?
C83 C84 C85 C86 2(4) . . . . ?
C84 C85 C86 C87 -1(4) . . . . ?
C83 C82 C87 C86 3(3) . . . . ?
P52 C82 C87 C86 -176.4(16) . . . . ?
C85 C86 C87 C82 -1(3) . . . . ?
C88 S51 C89 C94 129.3(17) . . . . ?
Ir51 S51 C89 C94 9.2(19) . . . . ?
C88 S51 C89 C90 -54.4(19) . . . . ?
Ir51 S51 C89 C90 -174.5(15) . . . . ?
C94 C89 C90 C91 0(3) . . . . ?
S51 C89 C90 C91 -176.2(17) . . . . ?
C89 C90 C91 C92 0(3) . . . . ?
C90 C91 C92 C95 179(2) . . . . ?
C90 C91 C92 C93 1(3) . . . . ?
C91 C92 C93 C94 -1(3) . . . . ?
C95 C92 C93 C94 -179.8(18) . . . . ?
C90 C89 C94 C93 -1(3) . . . . ?
S51 C89 C94 C93 175.6(15) . . . . ?
C92 C93 C94 C89 1(3) . . . . ?
C91 C92 C95 C96 179(2) . . . . ?
C93 C92 C95 C96 -2(3) . . . . ?
C92 C95 C96 N51 -179(2) . . . . ?
O52 N51 C96 C95 -18(4) . . . . ?
O51 N51 C96 C95 176(3) . . . . ?
