# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ax2163abs2
_database_code_depnum_ccdc_archive 'CCDC 2235638'
loop_
_audit_author_name
_audit_author_address
'Hans-Joachim Drexler'
;LIKAT
Germany
;
_audit_update_record             
;
2023-01-11 deposited with the CCDC.	2023-03-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H74 Cl Ir N2 P2, C H2 Cl2'
_chemical_formula_sum            'C57 H76 Cl3 Ir N2 P2'
_chemical_formula_weight         1149.68

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.1077(6)
_cell_length_b                   16.1595(9)
_cell_length_c                   16.8165(9)
_cell_angle_alpha                64.569(2)
_cell_angle_beta                 80.492(2)
_cell_angle_gamma                89.426(2)
_cell_volume                     2682.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9962
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      25.65

_exptl_crystal_description       prism
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_F_000             1180
_exptl_crystal_size_min          0.107
_exptl_crystal_size_mid          0.126
_exptl_crystal_size_max          0.163
_exptl_absorpt_coefficient_mu    2.736
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6590
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            52315
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.363
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10008
_reflns_number_gt                8672
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_reduction        'SAINT (Bruker, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0382P)²+2.0284P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10008
_refine_ls_number_parameters     635
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0296
_refine_ls_wR_factor_ref         0.0728
_refine_ls_wR_factor_gt          0.0677
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.14377(2) 0.28250(2) 0.25730(2) 0.01798(5) Uani 1 1 d . . . . .
Cl1 Cl -0.04416(9) 0.22493(7) 0.23289(7) 0.0282(2) Uani 1 1 d . . . . .
P1 P 0.11921(9) 0.34843(6) 0.34851(6) 0.0201(2) Uani 1 1 d . . . . .
P2 P 0.31401(9) 0.25928(7) 0.18388(6) 0.0213(2) Uani 1 1 d . . . . .
N1 N 0.1381(3) 0.1651(2) 0.38051(19) 0.0188(6) Uani 1 1 d . . . . .
N2 N 0.1628(3) 0.4053(2) 0.1377(2) 0.0230(7) Uani 1 1 d . . . . .
C1 C 0.1364(3) 0.1782(3) 0.4559(2) 0.0219(8) Uani 1 1 d . . . . .
C2 C 0.1412(4) 0.1028(3) 0.5402(2) 0.0242(8) Uani 1 1 d . . . . .
H2 H 0.1395 0.1139 0.5914 0.029 Uiso 1 1 calc R U . . .
C3 C 0.1481(4) 0.0163(3) 0.5489(3) 0.0264(9) Uani 1 1 d . . . . .
H3 H 0.1515 -0.0331 0.6054 0.032 Uiso 1 1 calc R U . . .
C4 C 0.1502(3) -0.0002(3) 0.4726(3) 0.0233(8) Uani 1 1 d . . . . .
C5 C 0.1550(4) -0.0900(3) 0.4780(3) 0.0292(9) Uani 1 1 d . . . . .
H5 H 0.1594 -0.1404 0.5337 0.035 Uiso 1 1 calc R U . . .
C6 C 0.1533(4) -0.1054(3) 0.4048(3) 0.0298(9) Uani 1 1 d . . . . .
H6 H 0.1570 -0.1660 0.4093 0.036 Uiso 1 1 calc R U . . .
C7 C 0.1461(4) -0.0316(3) 0.3232(3) 0.0281(9) Uani 1 1 d . . . . .
H7 H 0.1449 -0.0426 0.2721 0.034 Uiso 1 1 calc R U . . .
C8 C 0.1408(3) 0.0565(3) 0.3149(3) 0.0224(8) Uani 1 1 d . . . . .
H8 H 0.1354 0.1055 0.2585 0.027 Uiso 1 1 calc R U . . .
C9 C 0.1433(3) 0.0751(2) 0.3888(2) 0.0196(8) Uani 1 1 d . . . . .
C10 C 0.1291(4) 0.2673(3) 0.4515(2) 0.0237(8) Uani 1 1 d . . . . .
H10 H 0.1298 0.2802 0.5014 0.028 Uiso 1 1 calc R U . . .
C11 C 0.0973(4) 0.4653(2) 0.3369(2) 0.0204(8) Uani 1 1 d . . . . .
H11 H 0.1102 0.4502 0.3990 0.024 Uiso 1 1 calc R U . . .
C12 C -0.0267(4) 0.4913(2) 0.3522(2) 0.0213(8) Uani 1 1 d . . . . .
C13 C -0.0438(4) 0.5848(2) 0.3131(2) 0.0228(8) Uani 1 1 d . . . . .
H13 H -0.1248 0.6032 0.3207 0.027 Uiso 1 1 calc R U . . .
C14 C 0.0494(4) 0.6532(2) 0.2637(2) 0.0244(8) Uani 1 1 d . . . . .
C15 C 0.1675(4) 0.6259(3) 0.2587(3) 0.0256(8) Uani 1 1 d . . . . .
H15 H 0.2328 0.6720 0.2286 0.031 Uiso 1 1 calc R U . . .
C16 C 0.1959(4) 0.5339(2) 0.2957(2) 0.0216(8) Uani 1 1 d . . . . .
C17 C -0.1377(4) 0.4255(2) 0.4169(3) 0.0238(8) Uani 1 1 d . . . . .
C18 C -0.1737(4) 0.3451(3) 0.3972(3) 0.0284(9) Uani 1 1 d . . . . .
H18A H -0.1019 0.3106 0.3927 0.043 Uiso 1 1 calc R U . . .
H18B H -0.2044 0.3693 0.3406 0.043 Uiso 1 1 calc R U . . .
H18C H -0.2377 0.3044 0.4457 0.043 Uiso 1 1 calc R U . . .
C19 C -0.1087(4) 0.3884(3) 0.5118(3) 0.0308(9) Uani 1 1 d . . . . .
H19A H -0.0887 0.4399 0.5245 0.046 Uiso 1 1 calc R U . . .
H19B H -0.0388 0.3501 0.5164 0.046 Uiso 1 1 calc R U . . .
H19C H -0.1801 0.3516 0.5551 0.046 Uiso 1 1 calc R U . . .
C20 C -0.2553(4) 0.4769(3) 0.4172(3) 0.0349(10) Uani 1 1 d . . . . .
H20A H -0.3228 0.4337 0.4593 0.052 Uiso 1 1 calc R U . . .
H20B H -0.2756 0.5040 0.3570 0.052 Uiso 1 1 calc R U . . .
H20C H -0.2424 0.5256 0.4355 0.052 Uiso 1 1 calc R U . . .
C21 C 0.0189(4) 0.7539(3) 0.2206(3) 0.0273(9) Uani 1 1 d . . . . .
C22 C -0.0675(5) 0.7664(3) 0.1542(3) 0.0400(11) Uani 1 1 d . . . . .
H22A H -0.0891 0.8304 0.1279 0.060 Uiso 1 1 calc R U . . .
H22B H -0.1419 0.7259 0.1856 0.060 Uiso 1 1 calc R U . . .
H22C H -0.0264 0.7508 0.1066 0.060 Uiso 1 1 calc R U . . .
C23 C 0.1325(5) 0.8194(3) 0.1705(3) 0.0439(12) Uani 1 1 d . . . . .
H23A H 0.1871 0.8141 0.2124 0.066 Uiso 1 1 calc R U . . .
H23B H 0.1080 0.8826 0.1434 0.066 Uiso 1 1 calc R U . . .
H23C H 0.1752 0.8036 0.1236 0.066 Uiso 1 1 calc R U . . .
C24 C -0.0449(5) 0.7811(3) 0.2933(3) 0.0382(11) Uani 1 1 d . . . . .
H24A H 0.0110 0.7759 0.3344 0.057 Uiso 1 1 calc R U . . .
H24B H -0.1185 0.7402 0.3266 0.057 Uiso 1 1 calc R U . . .
H24C H -0.0679 0.8446 0.2652 0.057 Uiso 1 1 calc R U . . .
C25 C 0.3350(4) 0.5162(3) 0.2897(3) 0.0272(9) Uani 1 1 d . . . . .
C26 C 0.3614(4) 0.4364(3) 0.3771(3) 0.0454(12) Uani 1 1 d . . . . .
H26A H 0.3265 0.3782 0.3829 0.068 Uiso 1 1 calc R U . . .
H26B H 0.3244 0.4470 0.4287 0.068 Uiso 1 1 calc R U . . .
H26C H 0.4500 0.4336 0.3748 0.068 Uiso 1 1 calc R U . . .
C27 C 0.3822(5) 0.4970(4) 0.2096(3) 0.0472(12) Uani 1 1 d . . . . .
H27A H 0.3677 0.5488 0.1547 0.071 Uiso 1 1 calc R U . . .
H27B H 0.3392 0.4410 0.2164 0.071 Uiso 1 1 calc R U . . .
H27C H 0.4702 0.4888 0.2059 0.071 Uiso 1 1 calc R U . . .
C28 C 0.4117(4) 0.5998(3) 0.2805(4) 0.0485(13) Uani 1 1 d . . . . .
H28A H 0.4953 0.5829 0.2886 0.073 Uiso 1 1 calc R U . . .
H28B H 0.3750 0.6195 0.3262 0.073 Uiso 1 1 calc R U . . .
H28C H 0.4135 0.6503 0.2209 0.073 Uiso 1 1 calc R U . . .
C31 C 0.2703(4) 0.4252(3) 0.0779(2) 0.0251(8) Uani 1 1 d . . . . .
C32 C 0.2940(4) 0.5118(3) 0.0007(3) 0.0337(10) Uani 1 1 d . . . . .
H32 H 0.3708 0.5255 -0.0384 0.040 Uiso 1 1 calc R U . . .
C33 C 0.2088(5) 0.5744(3) -0.0174(3) 0.0374(11) Uani 1 1 d . . . . .
H33 H 0.2258 0.6319 -0.0686 0.045 Uiso 1 1 calc R U . . .
C34 C 0.0945(4) 0.5537(3) 0.0402(3) 0.0296(9) Uani 1 1 d . . . . .
C35 C -0.0005(5) 0.6154(3) 0.0205(3) 0.0358(11) Uani 1 1 d . . . . .
H35 H 0.0137 0.6721 -0.0317 0.043 Uiso 1 1 calc R U . . .
C36 C -0.1119(5) 0.5941(3) 0.0758(3) 0.0377(11) Uani 1 1 d . . . . .
H36 H -0.1749 0.6355 0.0623 0.045 Uiso 1 1 calc R U . . .
C37 C -0.1317(4) 0.5104(3) 0.1527(3) 0.0320(10) Uani 1 1 d . . . . .
H37 H -0.2089 0.4956 0.1914 0.038 Uiso 1 1 calc R U . . .
C38 C -0.0425(4) 0.4490(3) 0.1734(3) 0.0271(9) Uani 1 1 d . . . . .
H38 H -0.0588 0.3925 0.2258 0.033 Uiso 1 1 calc R U . . .
C39 C 0.0727(4) 0.4691(3) 0.1178(3) 0.0262(9) Uani 1 1 d . . . . .
C40 C 0.3581(4) 0.3586(3) 0.0927(3) 0.0264(9) Uani 1 1 d . . . . .
H40 H 0.4351 0.3691 0.0544 0.032 Uiso 1 1 calc R U . . .
C41 C 0.4103(3) 0.1627(3) 0.1979(2) 0.0219(8) Uani 1 1 d . . . . .
H41 H 0.4796 0.2022 0.1509 0.026 Uiso 1 1 calc R U . . .
C42 C 0.3930(3) 0.1079(3) 0.1521(2) 0.0240(8) Uani 1 1 d . . . . .
C43 C 0.4346(4) 0.0199(3) 0.1852(3) 0.0257(8) Uani 1 1 d . . . . .
H43 H 0.4228 -0.0174 0.1559 0.031 Uiso 1 1 calc R U . . .
C44 C 0.4926(4) -0.0163(3) 0.2594(3) 0.0256(8) Uani 1 1 d . . . . .
C45 C 0.5179(4) 0.0416(3) 0.2959(3) 0.0281(9) Uani 1 1 d . . . . .
H45 H 0.5628 0.0192 0.3436 0.034 Uiso 1 1 calc R U . . .
C46 C 0.4817(4) 0.1314(3) 0.2671(3) 0.0252(8) Uani 1 1 d . . . . .
C47 C 0.3371(4) 0.1395(3) 0.0648(3) 0.0280(9) Uani 1 1 d . . . . .
C48 C 0.4204(4) 0.2178(3) -0.0120(3) 0.0391(11) Uani 1 1 d . . . . .
H48A H 0.3894 0.2342 -0.0678 0.059 Uiso 1 1 calc R U . . .
H48B H 0.5036 0.1978 -0.0182 0.059 Uiso 1 1 calc R U . . .
H48C H 0.4214 0.2713 0.0011 0.059 Uiso 1 1 calc R U . . .
C49 C 0.3316(5) 0.0619(3) 0.0345(3) 0.0396(11) Uani 1 1 d . . . . .
H49A H 0.2952 0.0838 -0.0197 0.059 Uiso 1 1 calc R U . . .
H49B H 0.2815 0.0087 0.0822 0.059 Uiso 1 1 calc R U . . .
H49C H 0.4145 0.0439 0.0219 0.059 Uiso 1 1 calc R U . . .
C50 C 0.2044(4) 0.1672(3) 0.0741(3) 0.0326(10) Uani 1 1 d . . . . .
H50A H 0.2007 0.2185 0.0906 0.049 Uiso 1 1 calc R U . . .
H50B H 0.1518 0.1148 0.1206 0.049 Uiso 1 1 calc R U . . .
H50C H 0.1762 0.1858 0.0169 0.049 Uiso 1 1 calc R U . . .
C51 C 0.5301(4) -0.1162(3) 0.2958(3) 0.0300(9) Uani 1 1 d D . . . .
C52 C 0.6661(7) -0.1108(7) 0.2606(9) 0.063(4) Uani 0.531(10) 1 d D . P A 1
H52A H 0.6979 -0.1712 0.2905 0.095 Uiso 0.531(10) 1 calc R U P A 1
H52B H 0.7087 -0.0658 0.2727 0.095 Uiso 0.531(10) 1 calc R U P A 1
H52C H 0.6795 -0.0921 0.1960 0.095 Uiso 0.531(10) 1 calc R U P A 1
C53 C 0.4557(12) -0.1720(6) 0.2688(9) 0.063(4) Uani 0.531(10) 1 d . . P A 1
H53A H 0.4773 -0.1517 0.2040 0.094 Uiso 0.531(10) 1 calc R U P A 1
H53B H 0.3687 -0.1643 0.2846 0.094 Uiso 0.531(10) 1 calc R U P A 1
H53C H 0.4717 -0.2368 0.2999 0.094 Uiso 0.531(10) 1 calc R U P A 1
C54 C 0.5053(11) -0.1560(6) 0.3989(4) 0.053(3) Uani 0.531(10) 1 d D . P A 1
H54A H 0.4207 -0.1468 0.4197 0.079 Uiso 0.531(10) 1 calc R U P A 1
H54B H 0.5614 -0.1246 0.4179 0.079 Uiso 0.531(10) 1 calc R U P A 1
H54C H 0.5180 -0.2218 0.4245 0.079 Uiso 0.531(10) 1 calc R U P A 1
C52' C 0.5836(14) -0.1442(9) 0.2201(7) 0.066(5) Uani 0.469(10) 1 d D . P A 2
H52D H 0.6053 -0.2082 0.2466 0.100 Uiso 0.469(10) 1 calc R U P A 2
H52E H 0.6569 -0.1043 0.1836 0.100 Uiso 0.469(10) 1 calc R U P A 2
H52F H 0.5224 -0.1378 0.1824 0.100 Uiso 0.469(10) 1 calc R U P A 2
C53' C 0.4224(9) -0.1863(7) 0.3530(10) 0.068(5) Uani 0.469(10) 1 d D . P A 2
H53D H 0.3864 -0.1733 0.4034 0.102 Uiso 0.469(10) 1 calc R U P A 2
H53E H 0.4515 -0.2483 0.3758 0.102 Uiso 0.469(10) 1 calc R U P A 2
H53F H 0.3604 -0.1820 0.3164 0.102 Uiso 0.469(10) 1 calc R U P A 2
C54' C 0.6328(11) -0.1352(8) 0.3524(9) 0.061(4) Uani 0.469(10) 1 d D . P A 2
H54D H 0.6029 -0.1276 0.4069 0.092 Uiso 0.469(10) 1 calc R U P A 2
H54E H 0.7038 -0.0920 0.3175 0.092 Uiso 0.469(10) 1 calc R U P A 2
H54F H 0.6568 -0.1982 0.3687 0.092 Uiso 0.469(10) 1 calc R U P A 2
C55 C 0.5296(4) 0.1904(3) 0.3092(3) 0.0275(9) Uani 1 1 d . . . . .
C56 C 0.5828(4) 0.2845(3) 0.2365(3) 0.0403(11) Uani 1 1 d . . . . .
H56A H 0.5180 0.3181 0.2053 0.060 Uiso 1 1 calc R U . . .
H56B H 0.6475 0.2764 0.1936 0.060 Uiso 1 1 calc R U . . .
H56C H 0.6172 0.3194 0.2639 0.060 Uiso 1 1 calc R U . . .
C57 C 0.6338(4) 0.1465(3) 0.3600(3) 0.0397(11) Uani 1 1 d . . . . .
H57A H 0.6991 0.1347 0.3201 0.060 Uiso 1 1 calc R U . . .
H57B H 0.6025 0.0885 0.4116 0.060 Uiso 1 1 calc R U . . .
H57C H 0.6663 0.1884 0.3809 0.060 Uiso 1 1 calc R U . . .
C58 C 0.4286(4) 0.2017(3) 0.3772(3) 0.0346(10) Uani 1 1 d . . . . .
H58A H 0.4632 0.2346 0.4063 0.052 Uiso 1 1 calc R U . . .
H58B H 0.3936 0.1410 0.4224 0.052 Uiso 1 1 calc R U . . .
H58C H 0.3643 0.2367 0.3464 0.052 Uiso 1 1 calc R U . . .
C61 C 0.8501(9) 0.1148(5) 0.1175(6) 0.107(3) Uani 1 1 d . . . . .
H61A H 0.8201 0.0838 0.1829 0.129 Uiso 1 1 calc R U . . .
H61B H 0.9173 0.1602 0.1066 0.129 Uiso 1 1 calc R U . . .
Cl2 Cl 0.91064(15) 0.03326(10) 0.08386(11) 0.0671(4) Uani 1 1 d . . . . .
Cl3 Cl 0.73588(16) 0.17215(14) 0.06850(14) 0.0861(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N2 2.114(3) . ?
Ir1 N1 2.116(3) . ?
Ir1 P1 2.1959(9) . ?
Ir1 P2 2.2030(10) . ?
Ir1 Cl1 2.4579(10) . ?
P1 C10 1.685(4) . ?
P1 C11 1.832(3) . ?
P2 C40 1.680(4) . ?
P2 C41 1.835(4) . ?
N1 C1 1.369(5) . ?
N1 C9 1.403(4) . ?
N2 C31 1.369(5) . ?
N2 C39 1.403(5) . ?
C1 C10 1.412(5) . ?
C1 C2 1.427(5) . ?
C2 C3 1.344(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.415(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.415(5) . ?
C4 C9 1.425(5) . ?
C5 C6 1.360(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.393(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.372(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.402(5) . ?
C8 H8 0.9500 . ?
C10 H10 0.9500 . ?
C11 C16 1.422(5) . ?
C11 C12 1.451(5) . ?
C11 H11 1.0000 . ?
C12 C13 1.391(5) . ?
C12 C17 1.556(5) . ?
C13 C14 1.391(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.380(6) . ?
C14 C21 1.532(5) . ?
C15 C16 1.400(5) . ?
C15 H15 0.9500 . ?
C16 C25 1.563(5) . ?
C17 C19 1.534(5) . ?
C17 C20 1.542(5) . ?
C17 C18 1.543(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C23 1.527(6) . ?
C21 C24 1.535(6) . ?
C21 C22 1.538(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C27 1.520(6) . ?
C25 C28 1.541(6) . ?
C25 C26 1.555(6) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C31 C40 1.415(6) . ?
C31 C32 1.431(5) . ?
C32 C33 1.349(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.410(6) . ?
C33 H33 0.9500 . ?
C34 C39 1.415(5) . ?
C34 C35 1.424(6) . ?
C35 C36 1.366(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.399(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.373(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.403(6) . ?
C38 H38 0.9500 . ?
C40 H40 0.9500 . ?
C41 C46 1.424(5) . ?
C41 C42 1.433(5) . ?
C41 H41 1.0000 . ?
C42 C43 1.392(5) . ?
C42 C47 1.566(5) . ?
C43 C44 1.394(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.374(6) . ?
C44 C51 1.541(5) . ?
C45 C46 1.396(6) . ?
C45 H45 0.9500 . ?
C46 C55 1.553(5) . ?
C47 C48 1.532(6) . ?
C47 C50 1.539(6) . ?
C47 C49 1.549(5) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C53 1.482(10) . ?
C51 C52 1.517(7) . ?
C51 C53' 1.533(7) . ?
C51 C54 1.543(7) . ?
C51 C54' 1.550(7) . ?
C51 C52' 1.556(7) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C52' H52D 0.9800 . ?
C52' H52E 0.9800 . ?
C52' H52F 0.9800 . ?
C53' H53D 0.9800 . ?
C53' H53E 0.9800 . ?
C53' H53F 0.9800 . ?
C54' H54D 0.9800 . ?
C54' H54E 0.9800 . ?
C54' H54F 0.9800 . ?
C55 C56 1.530(6) . ?
C55 C58 1.533(6) . ?
C55 C57 1.538(6) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 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 . ?
C61 Cl3 1.677(8) . ?
C61 Cl2 1.734(7) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?

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
N2 Ir1 N1 174.50(12) . . ?
N2 Ir1 P1 96.19(8) . . ?
N1 Ir1 P1 80.48(8) . . ?
N2 Ir1 P2 80.42(9) . . ?
N1 Ir1 P2 98.25(8) . . ?
P1 Ir1 P2 129.32(4) . . ?
N2 Ir1 Cl1 94.10(9) . . ?
N1 Ir1 Cl1 91.31(8) . . ?
P1 Ir1 Cl1 116.19(4) . . ?
P2 Ir1 Cl1 114.49(3) . . ?
C10 P1 C11 116.86(17) . . ?
C10 P1 Ir1 107.50(13) . . ?
C11 P1 Ir1 135.61(12) . . ?
C40 P2 C41 116.90(19) . . ?
C40 P2 Ir1 106.69(14) . . ?
C41 P2 Ir1 136.40(13) . . ?
C1 N1 C9 117.9(3) . . ?
C1 N1 Ir1 118.1(2) . . ?
C9 N1 Ir1 123.9(2) . . ?
C31 N2 C39 118.2(3) . . ?
C31 N2 Ir1 118.3(3) . . ?
C39 N2 Ir1 123.5(3) . . ?
N1 C1 C10 120.1(3) . . ?
N1 C1 C2 121.1(3) . . ?
C10 C1 C2 118.7(3) . . ?
C3 C2 C1 121.6(4) . . ?
C3 C2 H2 119.2 . . ?
C1 C2 H2 119.2 . . ?
C2 C3 C4 119.1(3) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C3 C4 C5 121.6(4) . . ?
C3 C4 C9 119.1(3) . . ?
C5 C4 C9 119.2(4) . . ?
C6 C5 C4 121.1(4) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C5 C6 C7 119.4(4) . . ?
C5 C6 H6 120.3 . . ?
C7 C6 H6 120.3 . . ?
C8 C7 C6 121.4(4) . . ?
C8 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
C7 C8 C9 120.7(4) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C8 C9 N1 120.8(3) . . ?
C8 C9 C4 118.1(3) . . ?
N1 C9 C4 121.1(3) . . ?
C1 C10 P1 113.2(3) . . ?
C1 C10 H10 123.4 . . ?
P1 C10 H10 123.4 . . ?
C16 C11 C12 120.0(3) . . ?
C16 C11 P1 120.4(3) . . ?
C12 C11 P1 118.3(3) . . ?
C16 C11 H11 93.9 . . ?
C12 C11 H11 93.9 . . ?
P1 C11 H11 93.9 . . ?
C13 C12 C11 116.3(3) . . ?
C13 C12 C17 117.5(3) . . ?
C11 C12 C17 125.8(3) . . ?
C12 C13 C14 124.5(4) . . ?
C12 C13 H13 117.7 . . ?
C14 C13 H13 117.7 . . ?
C15 C14 C13 117.1(3) . . ?
C15 C14 C21 123.0(4) . . ?
C13 C14 C21 119.9(4) . . ?
C14 C15 C16 123.4(4) . . ?
C14 C15 H15 118.3 . . ?
C16 C15 H15 118.3 . . ?
C15 C16 C11 117.9(3) . . ?
C15 C16 C25 116.3(3) . . ?
C11 C16 C25 125.9(3) . . ?
C19 C17 C20 106.6(3) . . ?
C19 C17 C18 110.0(3) . . ?
C20 C17 C18 104.4(3) . . ?
C19 C17 C12 107.2(3) . . ?
C20 C17 C12 111.7(3) . . ?
C18 C17 C12 116.5(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C23 C21 C14 112.7(3) . . ?
C23 C21 C24 107.6(4) . . ?
C14 C21 C24 109.7(3) . . ?
C23 C21 C22 108.4(4) . . ?
C14 C21 C22 109.4(3) . . ?
C24 C21 C22 109.1(4) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C27 C25 C28 108.0(4) . . ?
C27 C25 C26 110.3(4) . . ?
C28 C25 C26 104.3(4) . . ?
C27 C25 C16 111.1(3) . . ?
C28 C25 C16 111.2(3) . . ?
C26 C25 C16 111.7(3) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N2 C31 C40 119.2(3) . . ?
N2 C31 C32 120.9(4) . . ?
C40 C31 C32 119.9(4) . . ?
C33 C32 C31 120.9(4) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C32 C33 C34 119.5(4) . . ?
C32 C33 H33 120.3 . . ?
C34 C33 H33 120.3 . . ?
C33 C34 C39 119.4(4) . . ?
C33 C34 C35 121.2(4) . . ?
C39 C34 C35 119.4(4) . . ?
C36 C35 C34 120.9(4) . . ?
C36 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
C35 C36 C37 119.1(4) . . ?
C35 C36 H36 120.5 . . ?
C37 C36 H36 120.5 . . ?
C38 C37 C36 121.7(4) . . ?
C38 C37 H37 119.2 . . ?
C36 C37 H37 119.2 . . ?
C37 C38 C39 120.5(4) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
N2 C39 C38 120.5(3) . . ?
N2 C39 C34 121.0(4) . . ?
C38 C39 C34 118.6(4) . . ?
C31 C40 P2 114.0(3) . . ?
C31 C40 H40 123.0 . . ?
P2 C40 H40 123.0 . . ?
C46 C41 C42 120.0(3) . . ?
C46 C41 P2 119.8(3) . . ?
C42 C41 P2 118.9(3) . . ?
C46 C41 H41 93.8 . . ?
C42 C41 H41 93.8 . . ?
P2 C41 H41 93.8 . . ?
C43 C42 C41 117.5(3) . . ?
C43 C42 C47 116.5(3) . . ?
C41 C42 C47 126.0(3) . . ?
C42 C43 C44 123.3(4) . . ?
C42 C43 H43 118.3 . . ?
C44 C43 H43 118.3 . . ?
C45 C44 C43 117.1(4) . . ?
C45 C44 C51 122.1(3) . . ?
C43 C44 C51 120.7(3) . . ?
C44 C45 C46 124.0(4) . . ?
C44 C45 H45 118.0 . . ?
C46 C45 H45 118.0 . . ?
C45 C46 C41 117.4(3) . . ?
C45 C46 C55 117.0(3) . . ?
C41 C46 C55 125.5(3) . . ?
C48 C47 C50 110.9(3) . . ?
C48 C47 C49 105.8(3) . . ?
C50 C47 C49 104.3(3) . . ?
C48 C47 C42 109.2(3) . . ?
C50 C47 C42 114.5(3) . . ?
C49 C47 C42 111.7(3) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C53 C51 C52 113.4(8) . . ?
C53 C51 C44 110.6(5) . . ?
C52 C51 C44 106.1(5) . . ?
C53' C51 C44 112.8(5) . . ?
C53 C51 C54 108.7(7) . . ?
C52 C51 C54 110.5(7) . . ?
C44 C51 C54 107.3(4) . . ?
C53' C51 C54' 107.3(9) . . ?
C44 C51 C54' 114.1(5) . . ?
C53' C51 C52' 105.7(9) . . ?
C44 C51 C52' 112.6(5) . . ?
C54' C51 C52' 103.5(7) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C51 C52' H52D 109.5 . . ?
C51 C52' H52E 109.5 . . ?
H52D C52' H52E 109.5 . . ?
C51 C52' H52F 109.5 . . ?
H52D C52' H52F 109.5 . . ?
H52E C52' H52F 109.5 . . ?
C51 C53' H53D 109.5 . . ?
C51 C53' H53E 109.5 . . ?
H53D C53' H53E 109.5 . . ?
C51 C53' H53F 109.5 . . ?
H53D C53' H53F 109.5 . . ?
H53E C53' H53F 109.5 . . ?
C51 C54' H54D 109.5 . . ?
C51 C54' H54E 109.5 . . ?
H54D C54' H54E 109.5 . . ?
C51 C54' H54F 109.5 . . ?
H54D C54' H54F 109.5 . . ?
H54E C54' H54F 109.5 . . ?
C56 C55 C58 110.2(4) . . ?
C56 C55 C57 105.9(4) . . ?
C58 C55 C57 106.3(3) . . ?
C56 C55 C46 110.6(3) . . ?
C58 C55 C46 111.5(3) . . ?
C57 C55 C46 112.1(3) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
Cl3 C61 Cl2 117.0(4) . . ?
Cl3 C61 H61A 108.1 . . ?
Cl2 C61 H61A 108.1 . . ?
Cl3 C61 H61B 108.1 . . ?
Cl2 C61 H61B 108.1 . . ?
H61A C61 H61B 107.3 . . ?

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
C9 N1 C1 C10 -178.9(3) . . . . ?
Ir1 N1 C1 C10 4.7(5) . . . . ?
C9 N1 C1 C2 0.8(5) . . . . ?
Ir1 N1 C1 C2 -175.6(3) . . . . ?
N1 C1 C2 C3 0.2(6) . . . . ?
C10 C1 C2 C3 179.9(4) . . . . ?
C1 C2 C3 C4 -0.2(6) . . . . ?
C2 C3 C4 C5 -178.8(4) . . . . ?
C2 C3 C4 C9 -0.9(6) . . . . ?
C3 C4 C5 C6 178.0(4) . . . . ?
C9 C4 C5 C6 0.1(6) . . . . ?
C4 C5 C6 C7 -0.3(6) . . . . ?
C5 C6 C7 C8 0.0(6) . . . . ?
C6 C7 C8 C9 0.5(6) . . . . ?
C7 C8 C9 N1 179.9(3) . . . . ?
C7 C8 C9 C4 -0.7(5) . . . . ?
C1 N1 C9 C8 177.6(3) . . . . ?
Ir1 N1 C9 C8 -6.3(5) . . . . ?
C1 N1 C9 C4 -1.8(5) . . . . ?
Ir1 N1 C9 C4 174.3(3) . . . . ?
C3 C4 C9 C8 -177.6(3) . . . . ?
C5 C4 C9 C8 0.4(5) . . . . ?
C3 C4 C9 N1 1.9(5) . . . . ?
C5 C4 C9 N1 179.8(3) . . . . ?
N1 C1 C10 P1 1.7(5) . . . . ?
C2 C1 C10 P1 -178.0(3) . . . . ?
C11 P1 C10 C1 175.4(3) . . . . ?
Ir1 P1 C10 C1 -6.6(3) . . . . ?
C10 P1 C11 C16 105.2(3) . . . . ?
Ir1 P1 C11 C16 -72.1(3) . . . . ?
C10 P1 C11 C12 -88.1(3) . . . . ?
Ir1 P1 C11 C12 94.6(3) . . . . ?
C16 C11 C12 C13 9.1(5) . . . . ?
P1 C11 C12 C13 -157.6(3) . . . . ?
C16 C11 C12 C17 -163.2(3) . . . . ?
P1 C11 C12 C17 30.1(5) . . . . ?
C11 C12 C13 C14 -2.0(5) . . . . ?
C17 C12 C13 C14 171.0(3) . . . . ?
C12 C13 C14 C15 -4.5(6) . . . . ?
C12 C13 C14 C21 177.6(3) . . . . ?
C13 C14 C15 C16 4.1(6) . . . . ?
C21 C14 C15 C16 -178.1(3) . . . . ?
C14 C15 C16 C11 2.9(6) . . . . ?
C14 C15 C16 C25 -175.6(3) . . . . ?
C12 C11 C16 C15 -9.6(5) . . . . ?
P1 C11 C16 C15 156.8(3) . . . . ?
C12 C11 C16 C25 168.7(3) . . . . ?
P1 C11 C16 C25 -24.8(5) . . . . ?
C13 C12 C17 C19 -109.3(4) . . . . ?
C11 C12 C17 C19 62.9(4) . . . . ?
C13 C12 C17 C20 7.1(5) . . . . ?
C11 C12 C17 C20 179.3(3) . . . . ?
C13 C12 C17 C18 127.0(4) . . . . ?
C11 C12 C17 C18 -60.8(5) . . . . ?
C15 C14 C21 C23 1.2(5) . . . . ?
C13 C14 C21 C23 179.0(4) . . . . ?
C15 C14 C21 C24 -118.6(4) . . . . ?
C13 C14 C21 C24 59.2(5) . . . . ?
C15 C14 C21 C22 121.8(4) . . . . ?
C13 C14 C21 C22 -60.4(5) . . . . ?
C15 C16 C25 C27 -96.6(4) . . . . ?
C11 C16 C25 C27 85.1(5) . . . . ?
C15 C16 C25 C28 23.8(5) . . . . ?
C11 C16 C25 C28 -154.6(4) . . . . ?
C15 C16 C25 C26 139.8(4) . . . . ?
C11 C16 C25 C26 -38.6(5) . . . . ?
C39 N2 C31 C40 -174.5(3) . . . . ?
Ir1 N2 C31 C40 7.7(4) . . . . ?
C39 N2 C31 C32 4.7(5) . . . . ?
Ir1 N2 C31 C32 -173.0(3) . . . . ?
N2 C31 C32 C33 -3.0(6) . . . . ?
C40 C31 C32 C33 176.2(4) . . . . ?
C31 C32 C33 C34 -0.6(6) . . . . ?
C32 C33 C34 C39 2.3(6) . . . . ?
C32 C33 C34 C35 -176.0(4) . . . . ?
C33 C34 C35 C36 178.7(4) . . . . ?
C39 C34 C35 C36 0.4(6) . . . . ?
C34 C35 C36 C37 0.1(6) . . . . ?
C35 C36 C37 C38 -0.5(6) . . . . ?
C36 C37 C38 C39 0.4(6) . . . . ?
C31 N2 C39 C38 175.3(3) . . . . ?
Ir1 N2 C39 C38 -7.1(5) . . . . ?
C31 N2 C39 C34 -3.0(5) . . . . ?
Ir1 N2 C39 C34 174.6(3) . . . . ?
C37 C38 C39 N2 -178.3(3) . . . . ?
C37 C38 C39 C34 0.1(6) . . . . ?
C33 C34 C39 N2 -0.5(5) . . . . ?
C35 C34 C39 N2 177.9(3) . . . . ?
C33 C34 C39 C38 -178.8(4) . . . . ?
C35 C34 C39 C38 -0.5(5) . . . . ?
N2 C31 C40 P2 1.7(5) . . . . ?
C32 C31 C40 P2 -177.6(3) . . . . ?
C41 P2 C40 C31 170.1(3) . . . . ?
Ir1 P2 C40 C31 -9.1(3) . . . . ?
C40 P2 C41 C46 109.9(3) . . . . ?
Ir1 P2 C41 C46 -71.2(4) . . . . ?
C40 P2 C41 C42 -83.2(3) . . . . ?
Ir1 P2 C41 C42 95.8(3) . . . . ?
C46 C41 C42 C43 8.0(5) . . . . ?
P2 C41 C42 C43 -158.9(3) . . . . ?
C46 C41 C42 C47 -168.8(4) . . . . ?
P2 C41 C42 C47 24.3(5) . . . . ?
C41 C42 C43 C44 -0.7(6) . . . . ?
C47 C42 C43 C44 176.4(4) . . . . ?
C42 C43 C44 C45 -5.4(6) . . . . ?
C42 C43 C44 C51 176.6(4) . . . . ?
C43 C44 C45 C46 4.5(6) . . . . ?
C51 C44 C45 C46 -177.5(4) . . . . ?
C44 C45 C46 C41 2.5(6) . . . . ?
C44 C45 C46 C55 -173.9(4) . . . . ?
C42 C41 C46 C45 -8.8(5) . . . . ?
P2 C41 C46 C45 157.9(3) . . . . ?
C42 C41 C46 C55 167.2(4) . . . . ?
P2 C41 C46 C55 -26.0(5) . . . . ?
C43 C42 C47 C48 -113.1(4) . . . . ?
C41 C42 C47 C48 63.7(5) . . . . ?
C43 C42 C47 C50 121.9(4) . . . . ?
C41 C42 C47 C50 -61.3(5) . . . . ?
C43 C42 C47 C49 3.6(5) . . . . ?
C41 C42 C47 C49 -179.6(4) . . . . ?
C45 C44 C51 C53 159.4(7) . . . . ?
C43 C44 C51 C53 -22.8(8) . . . . ?
C45 C44 C51 C52 -77.3(7) . . . . ?
C43 C44 C51 C52 100.6(7) . . . . ?
C45 C44 C51 C53' 103.2(8) . . . . ?
C43 C44 C51 C53' -78.9(9) . . . . ?
C45 C44 C51 C54 40.9(7) . . . . ?
C43 C44 C51 C54 -141.3(6) . . . . ?
C45 C44 C51 C54' -19.6(8) . . . . ?
C43 C44 C51 C54' 158.3(7) . . . . ?
C45 C44 C51 C52' -137.3(8) . . . . ?
C43 C44 C51 C52' 40.6(8) . . . . ?
C45 C46 C55 C56 131.4(4) . . . . ?
C41 C46 C55 C56 -44.7(5) . . . . ?
C45 C46 C55 C58 -105.6(4) . . . . ?
C41 C46 C55 C58 78.4(5) . . . . ?
C45 C46 C55 C57 13.4(5) . . . . ?
C41 C46 C55 C57 -162.6(4) . . . . ?

_refine_diff_density_max         1.856
_refine_diff_density_min         -0.830
_refine_diff_density_rms         0.101


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ax2392abs28_sq
_database_code_depnum_ccdc_archive 'CCDC 2235639'
loop_
_audit_author_name
_audit_author_address
'Hans-Joachim Drexler'
;LIKAT
Germany
;
_audit_update_record             
;
2023-01-11 deposited with the CCDC.	2023-03-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C61 H77 Ir N3 P2, C F3 O3 S [+ solvent]'
_chemical_formula_sum            'C62 H77 F3 Ir N3 O3 P2 S [+ solvent] '
_chemical_formula_weight         1255.46

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'
F F 0.0727 0.0534 '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'
S S 0.3331 0.5567 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   34.913(4)
_cell_length_b                   14.0591(16)
_cell_length_c                   26.445(3)
_cell_angle_alpha                90
_cell_angle_beta                 107.341(9)
_cell_angle_gamma                90
_cell_volume                     12391(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5049
_cell_measurement_theta_min      3.50
_cell_measurement_theta_max      63.70

_exptl_crystal_description       needle
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_F_000             5152
_exptl_crystal_size_max          0.229
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.061
_exptl_absorpt_coefficient_mu    5.403
_shelx_estimated_absorpt_T_min   0.371
_shelx_estimated_absorpt_T_max   0.734
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.37
_exptl_absorpt_correction_T_max  0.73
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   microfocus
_diffrn_radiation_monochromator  multilayer
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            43683
_diffrn_reflns_av_unetI/netI     0.0633
_diffrn_reflns_av_R_equivalents  0.0785
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.412
_diffrn_reflns_theta_max         63.965
_diffrn_reflns_theta_full        63.965
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             10165
_reflns_number_gt                7779
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_reduction        'SAINT (Bruker, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          SQUEEZE

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0858P)²+7.0136P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10165
_refine_ls_number_parameters     788
_refine_ls_number_restraints     310
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0491
_refine_ls_wR_factor_ref         0.1375
_refine_ls_wR_factor_gt          0.1232
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.10654(2) 0.73822(2) 0.11169(2) 0.04373(11) Uani 1 1 d . . . . .
P1 P 0.15275(5) 0.79792(11) 0.18069(6) 0.0465(3) Uani 1 1 d . . . . .
P2 P 0.11292(5) 0.61586(10) 0.06277(7) 0.0509(4) Uani 1 1 d . . . . .
N1 N 0.13186(16) 0.8411(3) 0.07236(18) 0.0428(10) Uani 1 1 d . . . . .
N2 N 0.08690(16) 0.6280(3) 0.1524(2) 0.0503(12) Uani 1 1 d . . . . .
N3 N 0.04954(15) 0.8109(3) 0.09019(19) 0.0462(11) Uani 1 1 d . . . . .
C1 C 0.1810(2) 0.8714(4) 0.1567(2) 0.0486(13) Uani 1 1 d . . . . .
H1 H 0.2048 0.9006 0.1782 0.058 Uiso 1 1 calc R U . . .
C2 C 0.16604(19) 0.8858(4) 0.1011(2) 0.0469(13) Uani 1 1 d . . . . .
C3 C 0.1866(2) 0.9484(4) 0.0759(2) 0.0513(14) Uani 1 1 d . . . . .
H3 H 0.2109 0.9772 0.0961 0.062 Uiso 1 1 calc R U . . .
C4 C 0.1721(2) 0.9675(5) 0.0242(3) 0.0565(15) Uani 1 1 d . . . . .
H4 H 0.1863 1.0091 0.0078 0.068 Uiso 1 1 calc R U . . .
C5 C 0.1356(2) 0.9258(4) -0.0062(2) 0.0512(14) Uani 1 1 d . . . . .
C6 C 0.1180(2) 0.9463(5) -0.0607(3) 0.0580(16) Uani 1 1 d . . . . .
H6 H 0.1316 0.9883 -0.0777 0.070 Uiso 1 1 calc R U . . .
C7 C 0.0826(2) 0.9082(5) -0.0895(3) 0.0601(17) Uani 1 1 d . . . . .
H7 H 0.0715 0.9235 -0.1260 0.072 Uiso 1 1 calc R U . . .
C8 C 0.0624(2) 0.8457(5) -0.0646(3) 0.0580(16) Uani 1 1 d . . . . .
H8 H 0.0373 0.8191 -0.0841 0.070 Uiso 1 1 calc R U . . .
C9 C 0.0789(2) 0.8228(4) -0.0115(2) 0.0486(13) Uani 1 1 d . . . . .
H9 H 0.0651 0.7800 0.0048 0.058 Uiso 1 1 calc R U . . .
C10 C 0.11558(19) 0.8618(4) 0.0186(2) 0.0454(13) Uani 1 1 d . . . . .
C11 C 0.1665(2) 0.7896(5) 0.2523(2) 0.0518(14) Uani 1 1 d . . . . .
C12 C 0.1872(2) 0.7081(5) 0.2798(3) 0.0552(14) Uani 1 1 d . . . . .
C13 C 0.1854(2) 0.6908(5) 0.3309(3) 0.0592(16) Uani 1 1 d . . . . .
H13 H 0.1983 0.6355 0.3488 0.071 Uiso 1 1 calc R U . . .
C14 C 0.1659(3) 0.7498(5) 0.3570(3) 0.0623(17) Uani 1 1 d . . . . .
C15 C 0.1498(2) 0.8329(5) 0.3320(2) 0.0560(15) Uani 1 1 d . . . . .
H15 H 0.1384 0.8768 0.3508 0.067 Uiso 1 1 calc R U . . .
C16 C 0.14948(19) 0.8562(4) 0.2806(2) 0.0498(13) Uani 1 1 d . . . . .
C17 C 0.2135(2) 0.6416(5) 0.2575(3) 0.0611(16) Uani 1 1 d . . . . .
C18 C 0.1877(3) 0.5740(6) 0.2154(3) 0.071(2) Uani 1 1 d . . . . .
H18A H 0.1731 0.6107 0.1840 0.107 Uiso 1 1 calc R U . . .
H18B H 0.1685 0.5410 0.2297 0.107 Uiso 1 1 calc R U . . .
H18C H 0.2050 0.5272 0.2055 0.107 Uiso 1 1 calc R U . . .
C19 C 0.2425(3) 0.6984(7) 0.2367(4) 0.079(2) Uani 1 1 d . . . . .
H19A H 0.2275 0.7341 0.2052 0.118 Uiso 1 1 calc R U . . .
H19B H 0.2613 0.6550 0.2273 0.118 Uiso 1 1 calc R U . . .
H19C H 0.2574 0.7428 0.2640 0.118 Uiso 1 1 calc R U . . .
C20 C 0.2406(3) 0.5775(6) 0.3019(3) 0.075(2) Uani 1 1 d . . . . .
H20A H 0.2593 0.5419 0.2878 0.113 Uiso 1 1 calc R U . . .
H20B H 0.2238 0.5328 0.3143 0.113 Uiso 1 1 calc R U . . .
H20C H 0.2558 0.6174 0.3315 0.113 Uiso 1 1 calc R U . . .
C21 C 0.1637(2) 0.7266(4) 0.4118(2) 0.079(2) Uani 1 1 d D . . . .
C22 C 0.1755(6) 0.6262(7) 0.4333(7) 0.104(5) Uani 0.55(2) 1 d D U P A 1
H22A H 0.2038 0.6148 0.4361 0.157 Uiso 0.55(2) 1 calc R U P A 1
H22B H 0.1587 0.5795 0.4091 0.157 Uiso 0.55(2) 1 calc R U P A 1
H22C H 0.1717 0.6201 0.4684 0.157 Uiso 0.55(2) 1 calc R U P A 1
C23 C 0.1944(4) 0.7942(11) 0.4486(5) 0.090(5) Uani 0.55(2) 1 d D U P A 1
H23A H 0.1907 0.7942 0.4838 0.135 Uiso 0.55(2) 1 calc R U P A 1
H23B H 0.1905 0.8588 0.4340 0.135 Uiso 0.55(2) 1 calc R U P A 1
H23C H 0.2217 0.7728 0.4513 0.135 Uiso 0.55(2) 1 calc R U P A 1
C24 C 0.1234(3) 0.7488(12) 0.4212(9) 0.072(5) Uani 0.55(2) 1 d D U P A 1
H24A H 0.1024 0.7089 0.3979 0.108 Uiso 0.55(2) 1 calc R U P A 1
H24B H 0.1167 0.8159 0.4133 0.108 Uiso 0.55(2) 1 calc R U P A 1
H24C H 0.1252 0.7357 0.4582 0.108 Uiso 0.55(2) 1 calc R U P A 1
C22' C 0.1540(7) 0.6204(5) 0.4140(7) 0.082(5) Uani 0.45(2) 1 d D U P A 2
H22D H 0.1531 0.6041 0.4496 0.124 Uiso 0.45(2) 1 calc R U P A 2
H22E H 0.1748 0.5825 0.4054 0.124 Uiso 0.45(2) 1 calc R U P A 2
H22F H 0.1279 0.6068 0.3882 0.124 Uiso 0.45(2) 1 calc R U P A 2
C23' C 0.2017(4) 0.7454(16) 0.4574(7) 0.104(5) Uani 0.45(2) 1 d D U P A 2
H23D H 0.1966 0.7319 0.4911 0.155 Uiso 0.45(2) 1 calc R U P A 2
H23E H 0.2096 0.8122 0.4566 0.155 Uiso 0.45(2) 1 calc R U P A 2
H23F H 0.2234 0.7043 0.4536 0.155 Uiso 0.45(2) 1 calc R U P A 2
C24' C 0.1296(5) 0.7803(12) 0.4249(10) 0.066(5) Uani 0.45(2) 1 d D U P A 2
H24D H 0.1361 0.8482 0.4290 0.098 Uiso 0.45(2) 1 calc R U P A 2
H24E H 0.1262 0.7555 0.4580 0.098 Uiso 0.45(2) 1 calc R U P A 2
H24F H 0.1046 0.7715 0.3961 0.098 Uiso 0.45(2) 1 calc R U P A 2
C25 C 0.1357(2) 0.9596(4) 0.2620(2) 0.0537(15) Uani 1 1 d . . . . .
C26 C 0.1043(2) 0.9697(5) 0.2075(3) 0.0604(17) Uani 1 1 d . . . . .
H26A H 0.0791 0.9397 0.2083 0.091 Uiso 1 1 calc R U . . .
H26B H 0.1141 0.9386 0.1806 0.091 Uiso 1 1 calc R U . . .
H26C H 0.0996 1.0373 0.1988 0.091 Uiso 1 1 calc R U . . .
C27 C 0.1737(3) 1.0160(5) 0.2631(3) 0.0675(19) Uani 1 1 d . . . . .
H27A H 0.1665 1.0825 0.2538 0.101 Uiso 1 1 calc R U . . .
H27B H 0.1858 0.9885 0.2375 0.101 Uiso 1 1 calc R U . . .
H27C H 0.1928 1.0128 0.2987 0.101 Uiso 1 1 calc R U . . .
C28 C 0.1167(3) 1.0094(5) 0.3004(3) 0.0672(19) Uani 1 1 d . . . . .
H28A H 0.1058 1.0711 0.2856 0.101 Uiso 1 1 calc R U . . .
H28B H 0.1372 1.0192 0.3345 0.101 Uiso 1 1 calc R U . . .
H28C H 0.0951 0.9698 0.3055 0.101 Uiso 1 1 calc R U . . .
C31 C 0.1036(2) 0.5159(4) 0.0932(3) 0.0654(18) Uani 1 1 d . . . . .
H31 H 0.1067 0.4533 0.0815 0.079 Uiso 1 1 calc R U . . .
C32 C 0.0906(2) 0.5361(5) 0.1376(3) 0.0667(19) Uani 1 1 d . . . . .
C33 C 0.0821(2) 0.4582(6) 0.1670(4) 0.076(2) Uani 1 1 d . . . . .
H33 H 0.0850 0.3949 0.1561 0.091 Uiso 1 1 calc R U . . .
C34 C 0.0702(3) 0.4730(6) 0.2088(4) 0.081(2) Uani 1 1 d . . . . .
H34 H 0.0649 0.4202 0.2281 0.097 Uiso 1 1 calc R U . . .
C35 C 0.0652(2) 0.5653(6) 0.2255(3) 0.071(2) Uani 1 1 d . . . . .
C36 C 0.0532(3) 0.5843(8) 0.2709(4) 0.086(3) Uani 1 1 d . . . . .
H36 H 0.0489 0.5325 0.2916 0.103 Uiso 1 1 calc R U . . .
C37 C 0.0477(3) 0.6729(9) 0.2854(3) 0.091(3) Uani 1 1 d . . . . .
H37 H 0.0395 0.6833 0.3162 0.109 Uiso 1 1 calc R U . . .
C38 C 0.0540(2) 0.7513(7) 0.2553(3) 0.076(2) Uani 1 1 d . . . . .
H38 H 0.0498 0.8144 0.2654 0.092 Uiso 1 1 calc R U . . .
C39 C 0.0662(2) 0.7348(5) 0.2113(3) 0.0625(17) Uani 1 1 d . . . . .
H39 H 0.0698 0.7874 0.1907 0.075 Uiso 1 1 calc R U . . .
C40 C 0.0734(2) 0.6434(5) 0.1959(3) 0.0570(16) Uani 1 1 d . . . . .
C41 C 0.1259(2) 0.5999(4) 0.0011(3) 0.0542(15) Uani 1 1 d . . . . .
C42 C 0.1662(2) 0.6124(4) 0.0005(3) 0.0576(16) Uani 1 1 d . . . . .
C43 C 0.1716(2) 0.6376(5) -0.0479(3) 0.0612(17) Uani 1 1 d . . . . .
H43 H 0.1983 0.6462 -0.0490 0.073 Uiso 1 1 calc R U . . .
C44 C 0.1412(2) 0.6508(5) -0.0940(3) 0.0613(17) Uani 1 1 d . . . . .
C45 C 0.1028(2) 0.6253(5) -0.0936(3) 0.0601(16) Uani 1 1 d . . . . .
H45 H 0.0817 0.6267 -0.1261 0.072 Uiso 1 1 calc R U . . .
C46 C 0.0939(2) 0.5978(4) -0.0480(3) 0.0576(16) Uani 1 1 d . . . . .
C47 C 0.2038(2) 0.5943(5) 0.0481(3) 0.0633(17) Uani 1 1 d . . . . .
C48 C 0.2421(2) 0.5795(6) 0.0310(4) 0.077(2) Uani 1 1 d . . . . .
H48A H 0.2499 0.6399 0.0183 0.115 Uiso 1 1 calc R U . . .
H48B H 0.2368 0.5322 0.0025 0.115 Uiso 1 1 calc R U . . .
H48C H 0.2640 0.5570 0.0613 0.115 Uiso 1 1 calc R U . . .
C49 C 0.1998(3) 0.5029(6) 0.0784(4) 0.076(2) Uani 1 1 d . . . . .
H49A H 0.2254 0.4894 0.1052 0.114 Uiso 1 1 calc R U . . .
H49B H 0.1926 0.4496 0.0535 0.114 Uiso 1 1 calc R U . . .
H49C H 0.1788 0.5117 0.0956 0.114 Uiso 1 1 calc R U . . .
C50 C 0.2120(2) 0.6806(6) 0.0857(3) 0.072(2) Uani 1 1 d . . . . .
H50A H 0.1898 0.6886 0.1007 0.109 Uiso 1 1 calc R U . . .
H50B H 0.2146 0.7380 0.0659 0.109 Uiso 1 1 calc R U . . .
H50C H 0.2370 0.6702 0.1144 0.109 Uiso 1 1 calc R U . . .
C51 C 0.1491(2) 0.6852(5) -0.1453(3) 0.072(2) Uani 1 1 d D . . . .
C52 C 0.1687(4) 0.6049(7) -0.1661(4) 0.0951(16) Uani 1 1 d D . . . .
H52A H 0.1769 0.6274 -0.1964 0.143 Uiso 1 1 calc R U . . .
H52B H 0.1496 0.5523 -0.1774 0.143 Uiso 1 1 calc R U . . .
H52C H 0.1923 0.5828 -0.1382 0.143 Uiso 1 1 calc R U . . .
C53 C 0.1771(3) 0.7696(7) -0.1316(4) 0.0951(16) Uani 1 1 d D . . . .
H53A H 0.2031 0.7493 -0.1079 0.143 Uiso 1 1 calc R U . . .
H53B H 0.1655 0.8183 -0.1139 0.143 Uiso 1 1 calc R U . . .
H53C H 0.1808 0.7961 -0.1641 0.143 Uiso 1 1 calc R U . . .
C54 C 0.1111(3) 0.7181(8) -0.1864(4) 0.0951(16) Uani 1 1 d D . . . .
H54A H 0.1180 0.7469 -0.2163 0.143 Uiso 1 1 calc R U . . .
H54B H 0.0974 0.7652 -0.1706 0.143 Uiso 1 1 calc R U . . .
H54C H 0.0933 0.6635 -0.1990 0.143 Uiso 1 1 calc R U . . .
C55 C 0.0513(2) 0.5559(5) -0.0546(3) 0.0640(18) Uani 1 1 d . . . . .
C56 C 0.0576(3) 0.4508(6) -0.0377(5) 0.091(3) Uani 1 1 d . . . . .
H56A H 0.0738 0.4470 -0.0004 0.136 Uiso 1 1 calc R U . . .
H56B H 0.0715 0.4178 -0.0597 0.136 Uiso 1 1 calc R U . . .
H56C H 0.0315 0.4206 -0.0421 0.136 Uiso 1 1 calc R U . . .
C57 C 0.0258(2) 0.6069(5) -0.0249(3) 0.0603(16) Uani 1 1 d . . . . .
H57A H 0.0007 0.5719 -0.0297 0.090 Uiso 1 1 calc R U . . .
H57B H 0.0197 0.6715 -0.0390 0.090 Uiso 1 1 calc R U . . .
H57C H 0.0406 0.6101 0.0129 0.090 Uiso 1 1 calc R U . . .
C58 C 0.0254(3) 0.5554(9) -0.1130(4) 0.099(3) Uani 1 1 d . . . . .
H58A H 0.0398 0.5226 -0.1345 0.149 Uiso 1 1 calc R U . . .
H58B H 0.0197 0.6211 -0.1255 0.149 Uiso 1 1 calc R U . . .
H58C H 0.0000 0.5224 -0.1161 0.149 Uiso 1 1 calc R U . . .
C61 C 0.01480(19) 0.7630(4) 0.0786(3) 0.0519(14) Uani 1 1 d . . . . .
H61 H 0.0159 0.6963 0.0844 0.062 Uiso 1 1 calc R U . . .
C62 C -0.0226(2) 0.8051(5) 0.0586(3) 0.0669(18) Uani 1 1 d . . . . .
H62 H -0.0463 0.7675 0.0500 0.080 Uiso 1 1 calc R U . . .
C63 C -0.0248(2) 0.9022(5) 0.0515(3) 0.072(2) Uani 1 1 d . . . . .
H63 H -0.0500 0.9329 0.0375 0.086 Uiso 1 1 calc R U . . .
C64 C 0.0104(2) 0.9539(5) 0.0652(3) 0.0631(17) Uani 1 1 d . . . . .
H64 H 0.0095 1.0213 0.0620 0.076 Uiso 1 1 calc R U . . .
C65 C 0.0470(2) 0.9076(4) 0.0835(2) 0.0505(14) Uani 1 1 d . . . . .
H65 H 0.0710 0.9440 0.0916 0.061 Uiso 1 1 calc R U . . .
C71 C 0.1452(5) 0.2072(10) 0.1196(7) 0.095(3) Uani 0.740(7) 1 d D U P B 3
F1 F 0.1566(3) 0.2878(7) 0.1437(4) 0.126(3) Uani 0.740(7) 1 d D U P B 3
F2 F 0.1642(3) 0.2041(7) 0.0816(4) 0.127(3) Uani 0.740(7) 1 d D U P B 3
F3 F 0.1607(3) 0.1359(6) 0.1506(4) 0.105(2) Uani 0.740(7) 1 d D U P B 3
S1 S 0.09209(15) 0.1993(3) 0.0900(2) 0.0923(14) Uani 0.740(7) 1 d D U P B 3
O1 O 0.0881(4) 0.1092(5) 0.0654(4) 0.123(4) Uani 0.740(7) 1 d D U P B 3
O2 O 0.0785(4) 0.2024(9) 0.1353(5) 0.119(4) Uani 0.740(7) 1 d D U P B 3
O3 O 0.0831(4) 0.2803(6) 0.0571(5) 0.113(4) Uani 0.740(7) 1 d D U P B 3
C71' C 0.1287(7) 0.1728(14) 0.1006(9) 0.101(3) Uani 0.260(7) 1 d D U P B 4
F1' F 0.1575(6) 0.2352(17) 0.1128(12) 0.120(5) Uani 0.260(7) 1 d D U P B 4
F2' F 0.1222(8) 0.1537(16) 0.0481(7) 0.116(5) Uani 0.260(7) 1 d D U P B 4
F3' F 0.1410(8) 0.0922(14) 0.1248(9) 0.110(5) Uani 0.260(7) 1 d D U P B 4
S1' S 0.0828(4) 0.2135(8) 0.1102(5) 0.083(3) Uani 0.260(7) 1 d D U P B 4
O1' O 0.0582(7) 0.1333(13) 0.0926(10) 0.110(6) Uani 0.260(7) 1 d D U P B 4
O2' O 0.0946(7) 0.2251(14) 0.1657(6) 0.081(5) Uani 0.260(7) 1 d D U P B 4
O3' O 0.0737(8) 0.2976(13) 0.0801(11) 0.099(6) Uani 0.260(7) 1 d D U P B 4


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N2 2.115(5) . ?
Ir1 N1 2.122(4) . ?
Ir1 N3 2.157(5) . ?
Ir1 P2 2.2032(15) . ?
Ir1 P1 2.2097(16) . ?
P1 C1 1.678(6) . ?
P1 C11 1.814(6) . ?
P2 C31 1.699(7) . ?
P2 C41 1.832(7) . ?
N1 C2 1.362(8) . ?
N1 C10 1.395(7) . ?
N2 C32 1.367(10) . ?
N2 C40 1.383(9) . ?
N3 C61 1.340(8) . ?
N3 C65 1.371(8) . ?
C1 C2 1.419(8) . ?
C1 H1 0.9500 . ?
C2 C3 1.421(9) . ?
C3 C4 1.336(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.413(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.418(9) . ?
C5 C10 1.416(9) . ?
C6 C7 1.356(11) . ?
C6 H6 0.9500 . ?
C7 C8 1.408(11) . ?
C7 H7 0.9500 . ?
C8 C9 1.387(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.402(9) . ?
C9 H9 0.9500 . ?
C11 C12 1.432(9) . ?
C11 C16 1.434(10) . ?
C12 C13 1.393(9) . ?
C12 C17 1.546(10) . ?
C13 C14 1.382(11) . ?
C13 H13 0.9500 . ?
C14 C15 1.376(10) . ?
C14 C21 1.511(9) . ?
C15 C16 1.394(9) . ?
C15 H15 0.9500 . ?
C16 C25 1.564(9) . ?
C17 C19 1.516(11) . ?
C17 C18 1.536(11) . ?
C17 C20 1.555(9) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C23' 1.525(5) . ?
C21 C22 1.530(5) . ?
C21 C24 1.533(5) . ?
C21 C24' 1.534(5) . ?
C21 C22' 1.535(5) . ?
C21 C23 1.542(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C22' H22D 0.9800 . ?
C22' H22E 0.9800 . ?
C22' H22F 0.9800 . ?
C23' H23D 0.9800 . ?
C23' H23E 0.9800 . ?
C23' H23F 0.9800 . ?
C24' H24D 0.9800 . ?
C24' H24E 0.9800 . ?
C24' H24F 0.9800 . ?
C25 C26 1.535(9) . ?
C25 C27 1.537(11) . ?
C25 C28 1.537(10) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C31 C32 1.407(12) . ?
C31 H31 0.9500 . ?
C32 C33 1.426(11) . ?
C33 C34 1.307(13) . ?
C33 H33 0.9500 . ?
C34 C35 1.398(14) . ?
C34 H34 0.9500 . ?
C35 C36 1.411(13) . ?
C35 C40 1.426(10) . ?
C36 C37 1.335(15) . ?
C36 H36 0.9500 . ?
C37 C38 1.415(13) . ?
C37 H37 0.9500 . ?
C38 C39 1.374(11) . ?
C38 H38 0.9500 . ?
C39 C40 1.393(11) . ?
C39 H39 0.9500 . ?
C41 C42 1.424(10) . ?
C41 C46 1.438(10) . ?
C42 C43 1.394(11) . ?
C42 C47 1.544(11) . ?
C43 C44 1.370(11) . ?
C43 H43 0.9500 . ?
C44 C45 1.391(10) . ?
C44 C51 1.539(11) . ?
C45 C46 1.386(10) . ?
C45 H45 0.9500 . ?
C46 C55 1.561(10) . ?
C47 C50 1.540(10) . ?
C47 C49 1.541(12) . ?
C47 C48 1.551(10) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.508(8) . ?
C51 C53 1.513(8) . ?
C51 C54 1.515(9) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C57 1.529(10) . ?
C55 C58 1.539(12) . ?
C55 C56 1.542(13) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 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 . ?
C61 C62 1.387(10) . ?
C61 H61 0.9500 . ?
C62 C63 1.378(11) . ?
C62 H62 0.9500 . ?
C63 C64 1.380(12) . ?
C63 H63 0.9500 . ?
C64 C65 1.387(10) . ?
C64 H64 0.9500 . ?
C65 H65 0.9500 . ?
C71 F3 1.305(15) . ?
C71 F1 1.30(2) . ?
C71 F2 1.362(19) . ?
C71 S1 1.789(17) . ?
S1 O3 1.410(7) . ?
S1 O1 1.413(7) . ?
S1 O2 1.413(9) . ?
C71' F3' 1.310(17) . ?
C71' F1' 1.30(2) . ?
C71' F2' 1.36(2) . ?
C71' S1' 1.791(19) . ?
S1' O3' 1.407(9) . ?
S1' O1' 1.410(9) . ?
S1' O2' 1.410(9) . ?

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
N2 Ir1 N1 174.1(2) . . ?
N2 Ir1 N3 93.88(19) . . ?
N1 Ir1 N3 91.97(19) . . ?
N2 Ir1 P2 80.32(16) . . ?
N1 Ir1 P2 96.57(13) . . ?
N3 Ir1 P2 117.51(14) . . ?
N2 Ir1 P1 97.21(15) . . ?
N1 Ir1 P1 80.65(13) . . ?
N3 Ir1 P1 115.27(13) . . ?
P2 Ir1 P1 127.21(6) . . ?
C1 P1 C11 115.6(3) . . ?
C1 P1 Ir1 106.7(2) . . ?
C11 P1 Ir1 137.7(2) . . ?
C31 P2 C41 117.0(3) . . ?
C31 P2 Ir1 107.5(3) . . ?
C41 P2 Ir1 135.5(2) . . ?
C2 N1 C10 119.7(5) . . ?
C2 N1 Ir1 117.6(4) . . ?
C10 N1 Ir1 122.6(4) . . ?
C32 N2 C40 118.1(5) . . ?
C32 N2 Ir1 118.2(5) . . ?
C40 N2 Ir1 123.4(4) . . ?
C61 N3 C65 116.7(5) . . ?
C61 N3 Ir1 121.6(4) . . ?
C65 N3 Ir1 121.6(4) . . ?
C2 C1 P1 113.8(5) . . ?
C2 C1 H1 123.1 . . ?
P1 C1 H1 123.1 . . ?
N1 C2 C1 120.2(5) . . ?
N1 C2 C3 120.3(5) . . ?
C1 C2 C3 119.5(6) . . ?
C4 C3 C2 121.0(6) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C5 120.1(6) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 122.5(6) . . ?
C4 C5 C10 119.0(6) . . ?
C6 C5 C10 118.4(6) . . ?
C7 C6 C5 122.5(6) . . ?
C7 C6 H6 118.8 . . ?
C5 C6 H6 118.8 . . ?
C6 C7 C8 119.0(6) . . ?
C6 C7 H7 120.5 . . ?
C8 C7 H7 120.5 . . ?
C9 C8 C7 120.2(7) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C8 C9 C10 121.2(6) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 H9 119.4 . . ?
N1 C10 C9 121.5(5) . . ?
N1 C10 C5 119.8(6) . . ?
C9 C10 C5 118.7(5) . . ?
C12 C11 C16 118.8(6) . . ?
C12 C11 P1 121.2(5) . . ?
C16 C11 P1 118.8(5) . . ?
C13 C12 C11 118.1(6) . . ?
C13 C12 C17 117.9(6) . . ?
C11 C12 C17 123.9(6) . . ?
C14 C13 C12 123.4(6) . . ?
C14 C13 H13 118.3 . . ?
C12 C13 H13 118.3 . . ?
C15 C14 C13 117.4(6) . . ?
C15 C14 C21 121.0(6) . . ?
C13 C14 C21 121.5(6) . . ?
C14 C15 C16 123.5(6) . . ?
C14 C15 H15 118.3 . . ?
C16 C15 H15 118.3 . . ?
C15 C16 C11 118.1(6) . . ?
C15 C16 C25 116.0(6) . . ?
C11 C16 C25 125.3(5) . . ?
C19 C17 C18 111.9(7) . . ?
C19 C17 C12 110.9(6) . . ?
C18 C17 C12 111.3(6) . . ?
C19 C17 C20 104.9(6) . . ?
C18 C17 C20 106.4(6) . . ?
C12 C17 C20 111.2(6) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C14 C21 C23' 116.1(10) . . ?
C14 C21 C22 118.1(8) . . ?
C14 C21 C24 114.9(10) . . ?
C22 C21 C24 106.7(5) . . ?
C14 C21 C24' 111.9(11) . . ?
C23' C21 C24' 106.7(5) . . ?
C14 C21 C22' 108.7(7) . . ?
C23' C21 C22' 106.8(4) . . ?
C24' C21 C22' 106.0(4) . . ?
C14 C21 C23 104.3(7) . . ?
C22 C21 C23 106.0(4) . . ?
C24 C21 C23 105.8(4) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C22' H22D 109.5 . . ?
C21 C22' H22E 109.5 . . ?
H22D C22' H22E 109.5 . . ?
C21 C22' H22F 109.5 . . ?
H22D C22' H22F 109.5 . . ?
H22E C22' H22F 109.5 . . ?
C21 C23' H23D 109.5 . . ?
C21 C23' H23E 109.5 . . ?
H23D C23' H23E 109.5 . . ?
C21 C23' H23F 109.5 . . ?
H23D C23' H23F 109.5 . . ?
H23E C23' H23F 109.5 . . ?
C21 C24' H24D 109.5 . . ?
C21 C24' H24E 109.5 . . ?
H24D C24' H24E 109.5 . . ?
C21 C24' H24F 109.5 . . ?
H24D C24' H24F 109.5 . . ?
H24E C24' H24F 109.5 . . ?
C26 C25 C27 109.9(6) . . ?
C26 C25 C28 104.5(6) . . ?
C27 C25 C28 106.9(6) . . ?
C26 C25 C16 116.7(5) . . ?
C27 C25 C16 106.9(6) . . ?
C28 C25 C16 111.6(5) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C32 C31 P2 112.5(5) . . ?
C32 C31 H31 123.8 . . ?
P2 C31 H31 123.8 . . ?
N2 C32 C31 120.8(6) . . ?
N2 C32 C33 121.0(8) . . ?
C31 C32 C33 118.2(7) . . ?
C34 C33 C32 120.7(8) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C33 C34 C35 120.9(7) . . ?
C33 C34 H34 119.5 . . ?
C35 C34 H34 119.5 . . ?
C34 C35 C36 122.7(8) . . ?
C34 C35 C40 118.6(8) . . ?
C36 C35 C40 118.7(8) . . ?
C37 C36 C35 121.8(8) . . ?
C37 C36 H36 119.1 . . ?
C35 C36 H36 119.1 . . ?
C36 C37 C38 120.3(8) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 H37 119.8 . . ?
C39 C38 C37 119.0(9) . . ?
C39 C38 H38 120.5 . . ?
C37 C38 H38 120.5 . . ?
C38 C39 C40 122.2(7) . . ?
C38 C39 H39 118.9 . . ?
C40 C39 H39 118.9 . . ?
N2 C40 C39 121.6(6) . . ?
N2 C40 C35 120.6(7) . . ?
C39 C40 C35 117.8(7) . . ?
C42 C41 C46 119.8(6) . . ?
C42 C41 P2 120.2(5) . . ?
C46 C41 P2 118.4(5) . . ?
C43 C42 C41 116.4(7) . . ?
C43 C42 C47 118.5(6) . . ?
C41 C42 C47 125.0(7) . . ?
C44 C43 C42 124.8(7) . . ?
C44 C43 H43 117.6 . . ?
C42 C43 H43 117.6 . . ?
C43 C44 C45 116.9(7) . . ?
C43 C44 C51 122.2(7) . . ?
C45 C44 C51 120.8(7) . . ?
C46 C45 C44 122.9(7) . . ?
C46 C45 H45 118.5 . . ?
C44 C45 H45 118.5 . . ?
C45 C46 C41 117.8(6) . . ?
C45 C46 C55 117.4(7) . . ?
C41 C46 C55 124.5(6) . . ?
C50 C47 C49 110.5(7) . . ?
C50 C47 C42 110.3(6) . . ?
C49 C47 C42 112.0(6) . . ?
C50 C47 C48 106.4(6) . . ?
C49 C47 C48 105.0(6) . . ?
C42 C47 C48 112.4(7) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 C53 110.1(8) . . ?
C52 C51 C54 111.2(8) . . ?
C53 C51 C54 107.3(7) . . ?
C52 C51 C44 107.9(6) . . ?
C53 C51 C44 107.9(6) . . ?
C54 C51 C44 112.4(7) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C57 C55 C58 105.0(7) . . ?
C57 C55 C56 110.8(7) . . ?
C58 C55 C56 106.1(7) . . ?
C57 C55 C46 116.6(5) . . ?
C58 C55 C46 111.7(6) . . ?
C56 C55 C46 106.3(7) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N3 C61 C62 124.0(6) . . ?
N3 C61 H61 118.0 . . ?
C62 C61 H61 118.0 . . ?
C63 C62 C61 118.9(7) . . ?
C63 C62 H62 120.6 . . ?
C61 C62 H62 120.6 . . ?
C62 C63 C64 118.5(7) . . ?
C62 C63 H63 120.7 . . ?
C64 C63 H63 120.7 . . ?
C63 C64 C65 120.0(7) . . ?
C63 C64 H64 120.0 . . ?
C65 C64 H64 120.0 . . ?
N3 C65 C64 121.9(6) . . ?
N3 C65 H65 119.0 . . ?
C64 C65 H65 119.0 . . ?
F3 C71 F1 110.6(14) . . ?
F3 C71 F2 103.8(13) . . ?
F1 C71 F2 104.1(12) . . ?
F3 C71 S1 114.1(10) . . ?
F1 C71 S1 113.1(12) . . ?
F2 C71 S1 110.2(13) . . ?
O3 S1 O1 117.8(7) . . ?
O3 S1 O2 115.3(9) . . ?
O1 S1 O2 114.0(8) . . ?
O3 S1 C71 103.4(7) . . ?
O1 S1 C71 101.8(8) . . ?
O2 S1 C71 101.2(8) . . ?
F3' C71' F1' 110(2) . . ?
F3' C71' F2' 104.9(17) . . ?
F1' C71' F2' 105.7(17) . . ?
F3' C71' S1' 112.5(15) . . ?
F1' C71' S1' 114.0(18) . . ?
F2' C71' S1' 108.8(16) . . ?
O3' S1' O1' 118.1(13) . . ?
O3' S1' O2' 116.0(14) . . ?
O1' S1' O2' 113.4(13) . . ?
O3' S1' C71' 104.4(12) . . ?
O1' S1' C71' 100.4(13) . . ?
O2' S1' C71' 100.8(11) . . ?

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
C11 P1 C1 C2 -171.9(4) . . . . ?
Ir1 P1 C1 C2 7.2(5) . . . . ?
C10 N1 C2 C1 174.7(5) . . . . ?
Ir1 N1 C2 C1 -7.3(7) . . . . ?
C10 N1 C2 C3 -4.2(9) . . . . ?
Ir1 N1 C2 C3 173.9(4) . . . . ?
P1 C1 C2 N1 -0.5(8) . . . . ?
P1 C1 C2 C3 178.4(5) . . . . ?
N1 C2 C3 C4 2.5(10) . . . . ?
C1 C2 C3 C4 -176.3(6) . . . . ?
C2 C3 C4 C5 0.6(10) . . . . ?
C3 C4 C5 C6 177.5(6) . . . . ?
C3 C4 C5 C10 -1.9(10) . . . . ?
C4 C5 C6 C7 -178.3(7) . . . . ?
C10 C5 C6 C7 1.2(10) . . . . ?
C5 C6 C7 C8 -0.2(11) . . . . ?
C6 C7 C8 C9 -0.8(10) . . . . ?
C7 C8 C9 C10 0.7(10) . . . . ?
C2 N1 C10 C9 -175.2(6) . . . . ?
Ir1 N1 C10 C9 6.9(8) . . . . ?
C2 N1 C10 C5 2.8(8) . . . . ?
Ir1 N1 C10 C5 -175.2(4) . . . . ?
C8 C9 C10 N1 178.2(6) . . . . ?
C8 C9 C10 C5 0.3(9) . . . . ?
C4 C5 C10 N1 0.3(9) . . . . ?
C6 C5 C10 N1 -179.2(6) . . . . ?
C4 C5 C10 C9 178.3(6) . . . . ?
C6 C5 C10 C9 -1.2(9) . . . . ?
C1 P1 C11 C12 -104.8(6) . . . . ?
Ir1 P1 C11 C12 76.5(6) . . . . ?
C1 P1 C11 C16 87.9(6) . . . . ?
Ir1 P1 C11 C16 -90.8(5) . . . . ?
C16 C11 C12 C13 8.0(9) . . . . ?
P1 C11 C12 C13 -159.3(5) . . . . ?
C16 C11 C12 C17 -168.0(6) . . . . ?
P1 C11 C12 C17 24.7(9) . . . . ?
C11 C12 C13 C14 -2.2(11) . . . . ?
C17 C12 C13 C14 174.1(7) . . . . ?
C12 C13 C14 C15 -4.5(11) . . . . ?
C12 C13 C14 C21 178.2(7) . . . . ?
C13 C14 C15 C16 5.5(11) . . . . ?
C21 C14 C15 C16 -177.2(7) . . . . ?
C14 C15 C16 C11 0.3(10) . . . . ?
C14 C15 C16 C25 -171.5(7) . . . . ?
C12 C11 C16 C15 -7.1(9) . . . . ?
P1 C11 C16 C15 160.5(5) . . . . ?
C12 C11 C16 C25 163.9(6) . . . . ?
P1 C11 C16 C25 -28.5(9) . . . . ?
C13 C12 C17 C19 -127.8(7) . . . . ?
C11 C12 C17 C19 48.2(9) . . . . ?
C13 C12 C17 C18 106.9(7) . . . . ?
C11 C12 C17 C18 -77.0(8) . . . . ?
C13 C12 C17 C20 -11.5(9) . . . . ?
C11 C12 C17 C20 164.6(7) . . . . ?
C15 C14 C21 C23' -100.3(12) . . . . ?
C13 C14 C21 C23' 76.9(12) . . . . ?
C15 C14 C21 C22 169.7(10) . . . . ?
C13 C14 C21 C22 -13.1(12) . . . . ?
C15 C14 C21 C24 42.4(11) . . . . ?
C13 C14 C21 C24 -140.4(9) . . . . ?
C15 C14 C21 C24' 22.6(12) . . . . ?
C13 C14 C21 C24' -160.3(10) . . . . ?
C15 C14 C21 C22' 139.3(10) . . . . ?
C13 C14 C21 C22' -43.5(11) . . . . ?
C15 C14 C21 C23 -73.0(10) . . . . ?
C13 C14 C21 C23 104.2(10) . . . . ?
C15 C16 C25 C26 -131.9(7) . . . . ?
C11 C16 C25 C26 56.9(9) . . . . ?
C15 C16 C25 C27 104.7(7) . . . . ?
C11 C16 C25 C27 -66.5(8) . . . . ?
C15 C16 C25 C28 -11.9(9) . . . . ?
C11 C16 C25 C28 176.9(6) . . . . ?
C41 P2 C31 C32 -175.0(5) . . . . ?
Ir1 P2 C31 C32 5.7(7) . . . . ?
C40 N2 C32 C31 179.0(7) . . . . ?
Ir1 N2 C32 C31 -6.0(9) . . . . ?
C40 N2 C32 C33 -1.9(10) . . . . ?
Ir1 N2 C32 C33 173.1(6) . . . . ?
P2 C31 C32 N2 -0.3(10) . . . . ?
P2 C31 C32 C33 -179.5(6) . . . . ?
N2 C32 C33 C34 0.4(12) . . . . ?
C31 C32 C33 C34 179.6(8) . . . . ?
C32 C33 C34 C35 0.6(13) . . . . ?
C33 C34 C35 C36 -178.8(9) . . . . ?
C33 C34 C35 C40 -0.1(12) . . . . ?
C34 C35 C36 C37 -178.4(9) . . . . ?
C40 C35 C36 C37 2.9(13) . . . . ?
C35 C36 C37 C38 -0.2(14) . . . . ?
C36 C37 C38 C39 -0.6(13) . . . . ?
C37 C38 C39 C40 -1.4(12) . . . . ?
C32 N2 C40 C39 -175.5(7) . . . . ?
Ir1 N2 C40 C39 9.8(9) . . . . ?
C32 N2 C40 C35 2.4(9) . . . . ?
Ir1 N2 C40 C35 -172.4(5) . . . . ?
C38 C39 C40 N2 -178.0(7) . . . . ?
C38 C39 C40 C35 4.0(11) . . . . ?
C34 C35 C40 N2 -1.4(11) . . . . ?
C36 C35 C40 N2 177.3(7) . . . . ?
C34 C35 C40 C39 176.5(7) . . . . ?
C36 C35 C40 C39 -4.7(11) . . . . ?
C31 P2 C41 C42 -105.8(6) . . . . ?
Ir1 P2 C41 C42 73.3(6) . . . . ?
C31 P2 C41 C46 89.1(6) . . . . ?
Ir1 P2 C41 C46 -91.9(5) . . . . ?
C46 C41 C42 C43 10.3(8) . . . . ?
P2 C41 C42 C43 -154.6(5) . . . . ?
C46 C41 C42 C47 -165.9(6) . . . . ?
P2 C41 C42 C47 29.1(8) . . . . ?
C41 C42 C43 C44 0.0(10) . . . . ?
C47 C42 C43 C44 176.4(6) . . . . ?
C42 C43 C44 C45 -8.7(10) . . . . ?
C42 C43 C44 C51 175.8(6) . . . . ?
C43 C44 C45 C46 7.2(10) . . . . ?
C51 C44 C45 C46 -177.2(6) . . . . ?
C44 C45 C46 C41 2.6(10) . . . . ?
C44 C45 C46 C55 -170.7(6) . . . . ?
C42 C41 C46 C45 -11.6(9) . . . . ?
P2 C41 C46 C45 153.6(5) . . . . ?
C42 C41 C46 C55 161.2(6) . . . . ?
P2 C41 C46 C55 -33.6(8) . . . . ?
C43 C42 C47 C50 102.4(7) . . . . ?
C41 C42 C47 C50 -81.5(8) . . . . ?
C43 C42 C47 C49 -134.2(7) . . . . ?
C41 C42 C47 C49 42.0(9) . . . . ?
C43 C42 C47 C48 -16.2(9) . . . . ?
C41 C42 C47 C48 159.9(6) . . . . ?
C43 C44 C51 C52 71.4(9) . . . . ?
C45 C44 C51 C52 -103.9(8) . . . . ?
C43 C44 C51 C53 -47.5(9) . . . . ?
C45 C44 C51 C53 137.2(7) . . . . ?
C43 C44 C51 C54 -165.6(7) . . . . ?
C45 C44 C51 C54 19.1(9) . . . . ?
C45 C46 C55 C57 -122.3(7) . . . . ?
C41 C46 C55 C57 64.9(10) . . . . ?
C45 C46 C55 C58 -1.6(10) . . . . ?
C41 C46 C55 C58 -174.5(7) . . . . ?
C45 C46 C55 C56 113.7(8) . . . . ?
C41 C46 C55 C56 -59.2(8) . . . . ?
C65 N3 C61 C62 2.7(9) . . . . ?
Ir1 N3 C61 C62 -172.1(5) . . . . ?
N3 C61 C62 C63 -2.1(11) . . . . ?
C61 C62 C63 C64 -0.7(12) . . . . ?
C62 C63 C64 C65 2.7(12) . . . . ?
C61 N3 C65 C64 -0.6(9) . . . . ?
Ir1 N3 C65 C64 174.2(5) . . . . ?
C63 C64 C65 N3 -2.1(11) . . . . ?
F3 C71 S1 O3 -177.3(13) . . . . ?
F1 C71 S1 O3 55.1(14) . . . . ?
F2 C71 S1 O3 -61.0(12) . . . . ?
F3 C71 S1 O1 -54.7(15) . . . . ?
F1 C71 S1 O1 177.7(12) . . . . ?
F2 C71 S1 O1 61.6(11) . . . . ?
F3 C71 S1 O2 63.0(15) . . . . ?
F1 C71 S1 O2 -64.6(13) . . . . ?
F2 C71 S1 O2 179.3(10) . . . . ?
F3' C71' S1' O3' -178(2) . . . . ?
F1' C71' S1' O3' 56(2) . . . . ?
F2' C71' S1' O3' -62(2) . . . . ?
F3' C71' S1' O1' -55(2) . . . . ?
F1' C71' S1' O1' 179(2) . . . . ?
F2' C71' S1' O1' 60.9(18) . . . . ?
F3' C71' S1' O2' 62(2) . . . . ?
F1' C71' S1' O2' -65(2) . . . . ?
F2' C71' S1' O2' 177.4(17) . . . . ?

_refine_diff_density_max         1.405
_refine_diff_density_min         -1.085
_refine_diff_density_rms         0.104



_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ax2177absp1q
_database_code_depnum_ccdc_archive 'CCDC 2235640'
loop_
_audit_author_name
_audit_author_address
'Hans-Joachim Drexler'
;LIKAT
Germany
;
_audit_update_record             
;
2023-01-11 deposited with the CCDC.	2023-03-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C57 H75 Ir N2 P2, C H2 Cl2'
_chemical_formula_sum            'C58 H77 Cl2 Ir N2 P2'
_chemical_formula_weight         1127.25

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'
N N 0.0061 0.0033 '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'
Ir Ir -1.4442 7.9887 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.0126(5)
_cell_length_b                   16.1820(7)
_cell_length_c                   16.9882(10)
_cell_angle_alpha                64.9570(10)
_cell_angle_beta                 80.310(2)
_cell_angle_gamma                89.453(2)
_cell_volume                     2697.2(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9641
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      31.92

_exptl_crystal_description       polyeder
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_F_000             1160
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.374
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.115
_exptl_absorpt_coefficient_mu    2.672
_shelx_estimated_absorpt_T_min   0.435
_shelx_estimated_absorpt_T_max   0.749
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5919
_exptl_absorpt_correction_T_max  0.7466
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            142400
_diffrn_reflns_av_unetI/netI     0.0131
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.345
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             13041
_reflns_number_gt                12290
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_reduction        'SAINT (Bruker, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0292P)²+3.5370P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13041
_refine_ls_number_parameters     635
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.0247
_refine_ls_R_factor_gt           0.0221
_refine_ls_wR_factor_ref         0.0578
_refine_ls_wR_factor_gt          0.0556
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.15119(2) 0.28519(2) 0.25721(2) 0.01591(3) Uani 1 1 d . . . . .
P1 P 0.12308(5) 0.35104(4) 0.34800(3) 0.01760(10) Uani 1 1 d . . . . .
P2 P 0.31984(5) 0.26131(4) 0.18179(4) 0.02020(11) Uani 1 1 d . . . . .
N1 N 0.14189(16) 0.16833(12) 0.37838(11) 0.0161(3) Uani 1 1 d . . . . .
N2 N 0.16472(18) 0.40490(12) 0.13847(12) 0.0203(4) Uani 1 1 d . . . . .
C1 C 0.1271(2) 0.26884(15) 0.45071(14) 0.0206(4) Uani 1 1 d . . . . .
H1 H 0.1227 0.2810 0.5011 0.025 Uiso 1 1 calc R U . . .
C2 C 0.13754(19) 0.18101(14) 0.45393(14) 0.0186(4) Uani 1 1 d . . . . .
C3 C 0.1430(2) 0.10598(15) 0.53730(14) 0.0226(4) Uani 1 1 d . . . . .
H3 H 0.1410 0.1173 0.5880 0.027 Uiso 1 1 calc R U . . .
C4 C 0.1511(2) 0.02002(16) 0.54514(15) 0.0242(4) Uani 1 1 d . . . . .
H4 H 0.1553 -0.0290 0.6007 0.029 Uiso 1 1 calc R U . . .
C5 C 0.1531(2) 0.00347(15) 0.46906(15) 0.0216(4) Uani 1 1 d . . . . .
C6 C 0.1565(2) -0.08596(15) 0.47512(17) 0.0270(5) Uani 1 1 d . . . . .
H6 H 0.1597 -0.1356 0.5305 0.032 Uiso 1 1 calc R U . . .
C7 C 0.1553(2) -0.10287(16) 0.40287(18) 0.0298(5) Uani 1 1 d . . . . .
H7 H 0.1566 -0.1636 0.4080 0.036 Uiso 1 1 calc R U . . .
C8 C 0.1521(2) -0.02949(16) 0.32156(17) 0.0273(5) Uani 1 1 d . . . . .
H8 H 0.1523 -0.0406 0.2709 0.033 Uiso 1 1 calc R U . . .
C9 C 0.1488(2) 0.05901(15) 0.31345(15) 0.0220(4) Uani 1 1 d . . . . .
H9 H 0.1468 0.1077 0.2573 0.026 Uiso 1 1 calc R U . . .
C10 C 0.14827(18) 0.07845(14) 0.38657(14) 0.0182(4) Uani 1 1 d . . . . .
C11 C 0.0973(2) 0.46631(14) 0.33864(14) 0.0195(4) Uani 1 1 d . . . . .
C12 C -0.0264(2) 0.49208(14) 0.35459(14) 0.0194(4) Uani 1 1 d . . . . .
C13 C -0.0460(2) 0.58475(15) 0.31658(15) 0.0222(4) Uani 1 1 d . . . . .
H13 H -0.1277 0.6025 0.3258 0.027 Uiso 1 1 calc R U . . .
C14 C 0.0475(2) 0.65306(15) 0.26566(15) 0.0227(4) Uani 1 1 d . . . . .
C15 C 0.1668(2) 0.62664(15) 0.25889(15) 0.0245(4) Uani 1 1 d . . . . .
H15 H 0.2322 0.6727 0.2278 0.029 Uiso 1 1 calc R U . . .
C16 C 0.1963(2) 0.53500(15) 0.29568(15) 0.0216(4) Uani 1 1 d . . . . .
C17 C -0.1382(2) 0.42623(15) 0.41994(15) 0.0225(4) Uani 1 1 d . . . . .
C18 C -0.1744(2) 0.34601(16) 0.40042(17) 0.0274(5) Uani 1 1 d . . . . .
H18A H -0.2390 0.3056 0.4484 0.041 Uiso 1 1 calc R U . . .
H18B H -0.1019 0.3116 0.3959 0.041 Uiso 1 1 calc R U . . .
H18C H -0.2053 0.3698 0.3446 0.041 Uiso 1 1 calc R U . . .
C19 C -0.1073(2) 0.38892(17) 0.51343(15) 0.0286(5) Uani 1 1 d . . . . .
H19A H -0.0929 0.4399 0.5282 0.043 Uiso 1 1 calc R U . . .
H19B H -0.0328 0.3550 0.5155 0.043 Uiso 1 1 calc R U . . .
H19C H -0.1764 0.3481 0.5561 0.043 Uiso 1 1 calc R U . . .
C20 C -0.2573(2) 0.47628(18) 0.42297(19) 0.0331(5) Uani 1 1 d . . . . .
H20A H -0.2779 0.5051 0.3637 0.050 Uiso 1 1 calc R U . . .
H20B H -0.2446 0.5232 0.4435 0.050 Uiso 1 1 calc R U . . .
H20C H -0.3250 0.4323 0.4637 0.050 Uiso 1 1 calc R U . . .
C21 C 0.0158(2) 0.75311(15) 0.22337(16) 0.0261(5) Uani 1 1 d . . . . .
C22 C -0.0456(3) 0.78085(18) 0.29572(18) 0.0376(6) Uani 1 1 d . . . . .
H22A H 0.0120 0.7752 0.3356 0.056 Uiso 1 1 calc R U . . .
H22B H -0.1202 0.7407 0.3293 0.056 Uiso 1 1 calc R U . . .
H22C H -0.0678 0.8443 0.2686 0.056 Uiso 1 1 calc R U . . .
C23 C 0.1303(3) 0.81857(18) 0.1721(2) 0.0423(7) Uani 1 1 d . . . . .
H23A H 0.1057 0.8816 0.1470 0.063 Uiso 1 1 calc R U . . .
H23B H 0.1709 0.8034 0.1244 0.063 Uiso 1 1 calc R U . . .
H23C H 0.1877 0.8126 0.2122 0.063 Uiso 1 1 calc R U . . .
C24 C -0.0731(3) 0.76407(18) 0.15990(19) 0.0377(6) Uani 1 1 d . . . . .
H24A H -0.1488 0.7249 0.1926 0.056 Uiso 1 1 calc R U . . .
H24B H -0.0339 0.7464 0.1136 0.056 Uiso 1 1 calc R U . . .
H24C H -0.0937 0.8280 0.1329 0.056 Uiso 1 1 calc R U . . .
C25 C 0.3366(2) 0.51889(16) 0.28694(17) 0.0257(5) Uani 1 1 d . . . . .
C26 C 0.4118(3) 0.6018(2) 0.2815(2) 0.0425(7) Uani 1 1 d . . . . .
H26A H 0.4983 0.5876 0.2835 0.064 Uiso 1 1 calc R U . . .
H26B H 0.3779 0.6155 0.3315 0.064 Uiso 1 1 calc R U . . .
H26C H 0.4070 0.6550 0.2261 0.064 Uiso 1 1 calc R U . . .
C27 C 0.3831(2) 0.5066(2) 0.2026(2) 0.0375(6) Uani 1 1 d . . . . .
H27A H 0.4728 0.5021 0.1954 0.056 Uiso 1 1 calc R U . . .
H27B H 0.3634 0.5593 0.1516 0.056 Uiso 1 1 calc R U . . .
H27C H 0.3431 0.4507 0.2070 0.056 Uiso 1 1 calc R U . . .
C28 C 0.3676(2) 0.43687(19) 0.3673(2) 0.0368(6) Uani 1 1 d . . . . .
H28A H 0.3353 0.3801 0.3683 0.055 Uiso 1 1 calc R U . . .
H28B H 0.3300 0.4418 0.4215 0.055 Uiso 1 1 calc R U . . .
H28C H 0.4574 0.4363 0.3633 0.055 Uiso 1 1 calc R U . . .
C31 C 0.3586(2) 0.35888(17) 0.08760(15) 0.0264(5) Uani 1 1 d . . . . .
H31 H 0.4330 0.3684 0.0465 0.032 Uiso 1 1 calc R U . . .
C32 C 0.2705(2) 0.42410(16) 0.07624(15) 0.0251(5) Uani 1 1 d . . . . .
C33 C 0.2915(3) 0.50986(17) -0.00095(16) 0.0331(6) Uani 1 1 d . . . . .
H33 H 0.3674 0.5231 -0.0414 0.040 Uiso 1 1 calc R U . . .
C34 C 0.2060(3) 0.57159(17) -0.01705(17) 0.0373(6) Uani 1 1 d . . . . .
H34 H 0.2216 0.6281 -0.0683 0.045 Uiso 1 1 calc R U . . .
C35 C 0.0921(3) 0.55215(16) 0.04286(16) 0.0310(5) Uani 1 1 d . . . . .
C36 C -0.0036(3) 0.61238(17) 0.02594(18) 0.0382(6) Uani 1 1 d . . . . .
H36 H 0.0091 0.6680 -0.0264 0.046 Uiso 1 1 calc R U . . .
C37 C -0.1139(3) 0.59301(18) 0.08255(19) 0.0373(6) Uani 1 1 d . . . . .
H37 H -0.1779 0.6339 0.0695 0.045 Uiso 1 1 calc R U . . .
C38 C -0.1309(3) 0.51193(18) 0.16005(18) 0.0328(5) Uani 1 1 d . . . . .
H38 H -0.2068 0.4981 0.2005 0.039 Uiso 1 1 calc R U . . .
C39 C -0.0393(2) 0.45157(16) 0.17874(16) 0.0268(5) Uani 1 1 d . . . . .
H39 H -0.0532 0.3971 0.2321 0.032 Uiso 1 1 calc R U . . .
C40 C 0.0740(2) 0.46872(15) 0.12076(15) 0.0243(4) Uani 1 1 d . . . . .
C41 C 0.4157(2) 0.16527(16) 0.19332(15) 0.0225(4) Uani 1 1 d . . . . .
C42 C 0.3964(2) 0.10830(17) 0.14995(15) 0.0243(4) Uani 1 1 d . . . . .
C43 C 0.4369(2) 0.02037(17) 0.18399(16) 0.0264(5) Uani 1 1 d . . . . .
H43 H 0.4257 -0.0173 0.1551 0.032 Uiso 1 1 calc R U . . .
C44 C 0.4930(2) -0.01536(17) 0.25792(16) 0.0271(5) Uani 1 1 d . . . . .
C45 C 0.5201(2) 0.04375(18) 0.29330(17) 0.0279(5) Uani 1 1 d . . . . .
H45 H 0.5638 0.0218 0.3411 0.034 Uiso 1 1 calc R U . . .
C46 C 0.4864(2) 0.13376(17) 0.26236(16) 0.0252(5) Uani 1 1 d . . . . .
C47 C 0.3409(2) 0.13864(18) 0.06389(16) 0.0291(5) Uani 1 1 d . . . . .
C48 C 0.4270(3) 0.2150(2) -0.01271(18) 0.0425(7) Uani 1 1 d . . . . .
H48A H 0.5086 0.1922 -0.0214 0.064 Uiso 1 1 calc R U . . .
H48B H 0.4348 0.2673 0.0014 0.064 Uiso 1 1 calc R U . . .
H48C H 0.3926 0.2341 -0.0669 0.064 Uiso 1 1 calc R U . . .
C49 C 0.3326(3) 0.0603(2) 0.0354(2) 0.0410(7) Uani 1 1 d . . . . .
H49A H 0.2804 0.0087 0.0827 0.061 Uiso 1 1 calc R U . . .
H49B H 0.4156 0.0407 0.0237 0.061 Uiso 1 1 calc R U . . .
H49C H 0.2968 0.0819 -0.0184 0.061 Uiso 1 1 calc R U . . .
C50 C 0.2084(3) 0.1691(2) 0.07246(18) 0.0337(6) Uani 1 1 d . . . . .
H50A H 0.1796 0.1866 0.0164 0.051 Uiso 1 1 calc R U . . .
H50B H 0.2073 0.2215 0.0872 0.051 Uiso 1 1 calc R U . . .
H50C H 0.1539 0.1185 0.1193 0.051 Uiso 1 1 calc R U . . .
C51 C 0.5297(2) -0.11457(18) 0.29559(16) 0.0326(5) Uani 1 1 d D . . . .
C52 C 0.5079(6) -0.1507(3) 0.3966(3) 0.0514(16) Uani 0.607(6) 1 d D . P A 1
H52A H 0.5279 -0.2148 0.4229 0.077 Uiso 0.607(6) 1 calc R U P A 1
H52B H 0.4211 -0.1460 0.4186 0.077 Uiso 0.607(6) 1 calc R U P A 1
H52C H 0.5608 -0.1143 0.4129 0.077 Uiso 0.607(6) 1 calc R U P A 1
C53 C 0.4461(7) -0.1721(3) 0.2728(5) 0.060(2) Uani 0.607(6) 1 d D . P A 1
H53A H 0.4642 -0.1541 0.2090 0.090 Uiso 0.607(6) 1 calc R U P A 1
H53B H 0.3596 -0.1624 0.2903 0.090 Uiso 0.607(6) 1 calc R U P A 1
H53C H 0.4605 -0.2368 0.3044 0.090 Uiso 0.607(6) 1 calc R U P A 1
C54 C 0.6659(4) -0.1117(4) 0.2595(5) 0.070(2) Uani 0.607(6) 1 d D . P A 1
H54A H 0.6955 -0.1730 0.2868 0.105 Uiso 0.607(6) 1 calc R U P A 1
H54B H 0.7120 -0.0693 0.2729 0.105 Uiso 0.607(6) 1 calc R U P A 1
H54C H 0.6782 -0.0911 0.1953 0.105 Uiso 0.607(6) 1 calc R U P A 1
C52' C 0.5892(10) -0.1432(6) 0.2227(5) 0.057(3) Uani 0.393(6) 1 d D . P A 2
H52D H 0.5270 -0.1459 0.1888 0.085 Uiso 0.393(6) 1 calc R U P A 2
H52E H 0.6218 -0.2034 0.2499 0.085 Uiso 0.393(6) 1 calc R U P A 2
H52F H 0.6568 -0.0983 0.1833 0.085 Uiso 0.393(6) 1 calc R U P A 2
C53' C 0.6274(9) -0.1367(6) 0.3548(7) 0.057(3) Uani 0.393(6) 1 d D . P A 2
H53D H 0.7004 -0.0941 0.3234 0.086 Uiso 0.393(6) 1 calc R U P A 2
H53E H 0.6507 -0.1994 0.3697 0.086 Uiso 0.393(6) 1 calc R U P A 2
H53F H 0.5936 -0.1306 0.4091 0.086 Uiso 0.393(6) 1 calc R U P A 2
C54' C 0.4197(6) -0.1846(4) 0.3459(8) 0.058(3) Uani 0.393(6) 1 d D . P A 2
H54D H 0.3790 -0.1743 0.3966 0.087 Uiso 0.393(6) 1 calc R U P A 2
H54E H 0.4486 -0.2464 0.3667 0.087 Uiso 0.393(6) 1 calc R U P A 2
H54F H 0.3609 -0.1779 0.3065 0.087 Uiso 0.393(6) 1 calc R U P A 2
C55 C 0.5355(2) 0.19371(18) 0.30348(17) 0.0264(5) Uani 1 1 d . . . . .
C56 C 0.6489(3) 0.1538(2) 0.3450(3) 0.0458(8) Uani 1 1 d . . . . .
H56A H 0.7107 0.1443 0.3014 0.069 Uiso 1 1 calc R U . . .
H56B H 0.6238 0.0953 0.3964 0.069 Uiso 1 1 calc R U . . .
H56C H 0.6843 0.1965 0.3635 0.069 Uiso 1 1 calc R U . . .
C57 C 0.5773(3) 0.2908(2) 0.2339(2) 0.0438(7) Uani 1 1 d . . . . .
H57A H 0.6178 0.3237 0.2604 0.066 Uiso 1 1 calc R U . . .
H57B H 0.5055 0.3227 0.2120 0.066 Uiso 1 1 calc R U . . .
H57C H 0.6356 0.2881 0.1848 0.066 Uiso 1 1 calc R U . . .
C58 C 0.4385(2) 0.19617(19) 0.37839(17) 0.0312(5) Uani 1 1 d . . . . .
H58A H 0.4098 0.1335 0.4212 0.047 Uiso 1 1 calc R U . . .
H58B H 0.3685 0.2290 0.3540 0.047 Uiso 1 1 calc R U . . .
H58C H 0.4752 0.2276 0.4079 0.047 Uiso 1 1 calc R U . . .
C61 C -0.0136(2) 0.23536(16) 0.23649(16) 0.0253(5) Uani 1 1 d . . . . .
H61A H -0.0424 0.1759 0.2857 0.038 Uiso 1 1 calc R U . . .
H61B H -0.0774 0.2788 0.2331 0.038 Uiso 1 1 calc R U . . .
H61C H 0.0033 0.2285 0.1811 0.038 Uiso 1 1 calc R U . . .
C71 C 0.8522(7) 0.1124(5) 0.1168(6) 0.147(3) Uani 1 1 d D . . . .
H71A H 0.9214 0.1529 0.1137 0.176 Uiso 1 1 calc R U . . .
H71B H 0.8144 0.0784 0.1799 0.176 Uiso 1 1 calc R U . . .
Cl1 Cl 0.91184(13) 0.03582(8) 0.08027(10) 0.0892(4) Uani 1 1 d D . . . .
Cl2 Cl 0.74484(14) 0.17982(16) 0.06371(14) 0.1314(7) Uani 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N2 2.1070(18) . ?
Ir1 N1 2.1121(17) . ?
Ir1 C61 2.133(2) . ?
Ir1 P1 2.1987(5) . ?
Ir1 P2 2.2010(6) . ?
P1 C1 1.696(2) . ?
P1 C11 1.827(2) . ?
P2 C31 1.697(2) . ?
P2 C41 1.830(2) . ?
N1 C2 1.376(3) . ?
N1 C10 1.403(3) . ?
N2 C32 1.373(3) . ?
N2 C40 1.405(3) . ?
C1 C2 1.403(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.434(3) . ?
C3 C4 1.344(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.423(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.407(3) . ?
C5 C10 1.422(3) . ?
C6 C7 1.368(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.395(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.380(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.404(3) . ?
C9 H9 0.9500 . ?
C11 C16 1.422(3) . ?
C11 C12 1.437(3) . ?
C12 C13 1.390(3) . ?
C12 C17 1.564(3) . ?
C13 C14 1.394(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.379(3) . ?
C14 C21 1.532(3) . ?
C15 C16 1.403(3) . ?
C15 H15 0.9500 . ?
C16 C25 1.558(3) . ?
C17 C19 1.539(3) . ?
C17 C20 1.539(3) . ?
C17 C18 1.540(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C24 1.531(3) . ?
C21 C23 1.532(4) . ?
C21 C22 1.533(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C27 1.531(4) . ?
C25 C28 1.535(4) . ?
C25 C26 1.545(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C31 C32 1.401(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.436(3) . ?
C33 C34 1.340(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.420(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.410(4) . ?
C35 C40 1.420(3) . ?
C36 C37 1.362(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.396(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.378(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.402(4) . ?
C39 H39 0.9500 . ?
C41 C46 1.427(3) . ?
C41 C42 1.439(3) . ?
C42 C43 1.392(3) . ?
C42 C47 1.562(3) . ?
C43 C44 1.390(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.384(3) . ?
C44 C51 1.534(4) . ?
C45 C46 1.394(3) . ?
C45 H45 0.9500 . ?
C46 C55 1.559(3) . ?
C47 C48 1.538(4) . ?
C47 C50 1.539(4) . ?
C47 C49 1.544(4) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C54 1.515(4) . ?
C51 C53 1.518(4) . ?
C51 C54' 1.529(4) . ?
C51 C53' 1.533(4) . ?
C51 C52 1.536(4) . ?
C51 C52' 1.543(4) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C52' H52D 0.9800 . ?
C52' H52E 0.9800 . ?
C52' H52F 0.9800 . ?
C53' H53D 0.9800 . ?
C53' H53E 0.9800 . ?
C53' H53F 0.9800 . ?
C54' H54D 0.9800 . ?
C54' H54E 0.9800 . ?
C54' H54F 0.9800 . ?
C55 C57 1.528(4) . ?
C55 C58 1.532(3) . ?
C55 C56 1.539(4) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 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 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C71 Cl1 1.688(4) . ?
C71 Cl2 1.704(4) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?

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
N2 Ir1 N1 177.53(7) . . ?
N2 Ir1 C61 91.92(8) . . ?
N1 Ir1 C61 90.30(8) . . ?
N2 Ir1 P1 97.43(5) . . ?
N1 Ir1 P1 80.63(5) . . ?
C61 Ir1 P1 115.17(7) . . ?
N2 Ir1 P2 80.53(5) . . ?
N1 Ir1 P2 99.60(5) . . ?
C61 Ir1 P2 113.06(7) . . ?
P1 Ir1 P2 131.77(2) . . ?
C1 P1 C11 116.53(10) . . ?
C1 P1 Ir1 107.22(8) . . ?
C11 P1 Ir1 136.25(7) . . ?
C31 P2 C41 116.66(11) . . ?
C31 P2 Ir1 106.69(9) . . ?
C41 P2 Ir1 136.54(7) . . ?
C2 N1 C10 117.32(17) . . ?
C2 N1 Ir1 118.17(13) . . ?
C10 N1 Ir1 124.36(14) . . ?
C32 N2 C40 117.78(19) . . ?
C32 N2 Ir1 118.39(15) . . ?
C40 N2 Ir1 123.76(15) . . ?
C2 C1 P1 113.34(16) . . ?
C2 C1 H1 123.3 . . ?
P1 C1 H1 123.3 . . ?
N1 C2 C1 120.12(18) . . ?
N1 C2 C3 121.52(19) . . ?
C1 C2 C3 118.37(19) . . ?
C4 C3 C2 121.3(2) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C3 C4 C5 119.1(2) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C6 C5 C10 120.0(2) . . ?
C6 C5 C4 120.9(2) . . ?
C10 C5 C4 119.2(2) . . ?
C7 C6 C5 121.3(2) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C6 C7 C8 119.0(2) . . ?
C6 C7 H7 120.5 . . ?
C8 C7 H7 120.5 . . ?
C9 C8 C7 121.1(2) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C8 C9 C10 121.3(2) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 H9 119.4 . . ?
N1 C10 C9 121.06(19) . . ?
N1 C10 C5 121.58(19) . . ?
C9 C10 C5 117.35(19) . . ?
C16 C11 C12 119.71(19) . . ?
C16 C11 P1 118.78(16) . . ?
C12 C11 P1 119.80(16) . . ?
C13 C12 C11 117.4(2) . . ?
C13 C12 C17 116.63(19) . . ?
C11 C12 C17 125.53(18) . . ?
C12 C13 C14 123.7(2) . . ?
C12 C13 H13 118.2 . . ?
C14 C13 H13 118.2 . . ?
C15 C14 C13 117.3(2) . . ?
C15 C14 C21 122.9(2) . . ?
C13 C14 C21 119.8(2) . . ?
C14 C15 C16 123.2(2) . . ?
C14 C15 H15 118.4 . . ?
C16 C15 H15 118.4 . . ?
C15 C16 C11 118.0(2) . . ?
C15 C16 C25 115.8(2) . . ?
C11 C16 C25 126.2(2) . . ?
C19 C17 C20 106.2(2) . . ?
C19 C17 C18 109.56(19) . . ?
C20 C17 C18 104.8(2) . . ?
C19 C17 C12 107.53(18) . . ?
C20 C17 C12 112.30(19) . . ?
C18 C17 C12 116.06(19) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C24 C21 C23 108.7(2) . . ?
C24 C21 C14 109.33(19) . . ?
C23 C21 C14 112.4(2) . . ?
C24 C21 C22 109.4(2) . . ?
C23 C21 C22 107.4(2) . . ?
C14 C21 C22 109.47(19) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C27 C25 C28 109.8(2) . . ?
C27 C25 C26 107.7(2) . . ?
C28 C25 C26 105.1(2) . . ?
C27 C25 C16 110.5(2) . . ?
C28 C25 C16 112.9(2) . . ?
C26 C25 C16 110.5(2) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C32 C31 P2 113.67(17) . . ?
C32 C31 H31 123.2 . . ?
P2 C31 H31 123.2 . . ?
N2 C32 C31 119.7(2) . . ?
N2 C32 C33 120.8(2) . . ?
C31 C32 C33 119.5(2) . . ?
C34 C33 C32 121.3(2) . . ?
C34 C33 H33 119.4 . . ?
C32 C33 H33 119.4 . . ?
C33 C34 C35 119.7(2) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 H34 120.2 . . ?
C36 C35 C34 121.7(2) . . ?
C36 C35 C40 119.6(3) . . ?
C34 C35 C40 118.6(2) . . ?
C37 C36 C35 121.8(2) . . ?
C37 C36 H36 119.1 . . ?
C35 C36 H36 119.1 . . ?
C36 C37 C38 118.7(3) . . ?
C36 C37 H37 120.7 . . ?
C38 C37 H37 120.7 . . ?
C39 C38 C37 121.1(3) . . ?
C39 C38 H38 119.5 . . ?
C37 C38 H38 119.5 . . ?
C38 C39 C40 121.5(2) . . ?
C38 C39 H39 119.2 . . ?
C40 C39 H39 119.2 . . ?
C39 C40 N2 121.1(2) . . ?
C39 C40 C35 117.3(2) . . ?
N2 C40 C35 121.6(2) . . ?
C46 C41 C42 119.3(2) . . ?
C46 C41 P2 118.55(17) . . ?
C42 C41 P2 120.28(17) . . ?
C43 C42 C41 117.7(2) . . ?
C43 C42 C47 116.6(2) . . ?
C41 C42 C47 125.5(2) . . ?
C44 C43 C42 123.6(2) . . ?
C44 C43 H43 118.2 . . ?
C42 C43 H43 118.2 . . ?
C45 C44 C43 117.1(2) . . ?
C45 C44 C51 121.4(2) . . ?
C43 C44 C51 121.4(2) . . ?
C44 C45 C46 123.4(2) . . ?
C44 C45 H45 118.3 . . ?
C46 C45 H45 118.3 . . ?
C45 C46 C41 118.2(2) . . ?
C45 C46 C55 116.6(2) . . ?
C41 C46 C55 125.1(2) . . ?
C48 C47 C50 110.5(2) . . ?
C48 C47 C49 105.8(2) . . ?
C50 C47 C49 104.8(2) . . ?
C48 C47 C42 109.2(2) . . ?
C50 C47 C42 114.07(19) . . ?
C49 C47 C42 112.0(2) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C54 C51 C53 114.9(5) . . ?
C54' C51 C53' 107.6(6) . . ?
C54 C51 C44 106.6(3) . . ?
C53 C51 C44 109.3(3) . . ?
C54' C51 C44 113.4(3) . . ?
C53' C51 C44 116.2(4) . . ?
C54 C51 C52 110.2(4) . . ?
C53 C51 C52 108.1(4) . . ?
C44 C51 C52 107.5(3) . . ?
C54' C51 C52' 103.6(6) . . ?
C53' C51 C52' 102.3(6) . . ?
C44 C51 C52' 112.5(4) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C51 C52' H52D 109.5 . . ?
C51 C52' H52E 109.5 . . ?
H52D C52' H52E 109.5 . . ?
C51 C52' H52F 109.5 . . ?
H52D C52' H52F 109.5 . . ?
H52E C52' H52F 109.5 . . ?
C51 C53' H53D 109.5 . . ?
C51 C53' H53E 109.5 . . ?
H53D C53' H53E 109.5 . . ?
C51 C53' H53F 109.5 . . ?
H53D C53' H53F 109.5 . . ?
H53E C53' H53F 109.5 . . ?
C51 C54' H54D 109.5 . . ?
C51 C54' H54E 109.5 . . ?
H54D C54' H54E 109.5 . . ?
C51 C54' H54F 109.5 . . ?
H54D C54' H54F 109.5 . . ?
H54E C54' H54F 109.5 . . ?
C57 C55 C58 110.3(2) . . ?
C57 C55 C56 106.2(2) . . ?
C58 C55 C56 106.0(2) . . ?
C57 C55 C46 111.8(2) . . ?
C58 C55 C46 111.24(19) . . ?
C56 C55 C46 111.0(2) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
Ir1 C61 H61A 109.5 . . ?
Ir1 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
Ir1 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
Cl1 C71 Cl2 117.7(4) . . ?
Cl1 C71 H71A 107.9 . . ?
Cl2 C71 H71A 107.9 . . ?
Cl1 C71 H71B 107.9 . . ?
Cl2 C71 H71B 107.9 . . ?
H71A C71 H71B 107.2 . . ?

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
C11 P1 C1 C2 175.33(15) . . . . ?
Ir1 P1 C1 C2 -4.39(18) . . . . ?
C10 N1 C2 C1 -177.96(19) . . . . ?
Ir1 N1 C2 C1 6.3(3) . . . . ?
C10 N1 C2 C3 1.8(3) . . . . ?
Ir1 N1 C2 C3 -173.95(16) . . . . ?
P1 C1 C2 N1 -0.8(3) . . . . ?
P1 C1 C2 C3 179.39(16) . . . . ?
N1 C2 C3 C4 -0.9(3) . . . . ?
C1 C2 C3 C4 178.9(2) . . . . ?
C2 C3 C4 C5 -0.5(3) . . . . ?
C3 C4 C5 C6 -177.5(2) . . . . ?
C3 C4 C5 C10 0.8(3) . . . . ?
C10 C5 C6 C7 0.0(3) . . . . ?
C4 C5 C6 C7 178.3(2) . . . . ?
C5 C6 C7 C8 0.8(4) . . . . ?
C6 C7 C8 C9 -0.8(4) . . . . ?
C7 C8 C9 C10 -0.1(4) . . . . ?
C2 N1 C10 C9 177.81(19) . . . . ?
Ir1 N1 C10 C9 -6.7(3) . . . . ?
C2 N1 C10 C5 -1.5(3) . . . . ?
Ir1 N1 C10 C5 174.00(15) . . . . ?
C8 C9 C10 N1 -178.5(2) . . . . ?
C8 C9 C10 C5 0.9(3) . . . . ?
C6 C5 C10 N1 178.5(2) . . . . ?
C4 C5 C10 N1 0.2(3) . . . . ?
C6 C5 C10 C9 -0.8(3) . . . . ?
C4 C5 C10 C9 -179.1(2) . . . . ?
C1 P1 C11 C16 110.16(18) . . . . ?
Ir1 P1 C11 C16 -70.2(2) . . . . ?
C1 P1 C11 C12 -84.74(19) . . . . ?
Ir1 P1 C11 C12 94.87(18) . . . . ?
C16 C11 C12 C13 8.3(3) . . . . ?
P1 C11 C12 C13 -156.70(17) . . . . ?
C16 C11 C12 C17 -164.1(2) . . . . ?
P1 C11 C12 C17 31.0(3) . . . . ?
C11 C12 C13 C14 -1.1(3) . . . . ?
C17 C12 C13 C14 172.0(2) . . . . ?
C12 C13 C14 C15 -5.1(3) . . . . ?
C12 C13 C14 C21 177.5(2) . . . . ?
C13 C14 C15 C16 4.2(3) . . . . ?
C21 C14 C15 C16 -178.5(2) . . . . ?
C14 C15 C16 C11 2.8(3) . . . . ?
C14 C15 C16 C25 -175.9(2) . . . . ?
C12 C11 C16 C15 -9.1(3) . . . . ?
P1 C11 C16 C15 156.03(17) . . . . ?
C12 C11 C16 C25 169.4(2) . . . . ?
P1 C11 C16 C25 -25.5(3) . . . . ?
C13 C12 C17 C19 -110.2(2) . . . . ?
C11 C12 C17 C19 62.2(3) . . . . ?
C13 C12 C17 C20 6.2(3) . . . . ?
C11 C12 C17 C20 178.6(2) . . . . ?
C13 C12 C17 C18 126.7(2) . . . . ?
C11 C12 C17 C18 -60.9(3) . . . . ?
C15 C14 C21 C24 122.0(3) . . . . ?
C13 C14 C21 C24 -60.8(3) . . . . ?
C15 C14 C21 C23 1.2(3) . . . . ?
C13 C14 C21 C23 178.4(2) . . . . ?
C15 C14 C21 C22 -118.1(3) . . . . ?
C13 C14 C21 C22 59.1(3) . . . . ?
C15 C16 C25 C27 -91.6(3) . . . . ?
C11 C16 C25 C27 89.9(3) . . . . ?
C15 C16 C25 C28 144.9(2) . . . . ?
C11 C16 C25 C28 -33.6(3) . . . . ?
C15 C16 C25 C26 27.5(3) . . . . ?
C11 C16 C25 C26 -151.0(2) . . . . ?
C41 P2 C31 C32 170.05(16) . . . . ?
Ir1 P2 C31 C32 -6.70(19) . . . . ?
C40 N2 C32 C31 -174.5(2) . . . . ?
Ir1 N2 C32 C31 8.4(3) . . . . ?
C40 N2 C32 C33 4.8(3) . . . . ?
Ir1 N2 C32 C33 -172.30(17) . . . . ?
P2 C31 C32 N2 -0.5(3) . . . . ?
P2 C31 C32 C33 -179.78(18) . . . . ?
N2 C32 C33 C34 -3.6(4) . . . . ?
C31 C32 C33 C34 175.7(2) . . . . ?
C32 C33 C34 C35 -0.3(4) . . . . ?
C33 C34 C35 C36 -175.9(3) . . . . ?
C33 C34 C35 C40 2.7(4) . . . . ?
C34 C35 C36 C37 178.7(3) . . . . ?
C40 C35 C36 C37 0.1(4) . . . . ?
C35 C36 C37 C38 1.2(4) . . . . ?
C36 C37 C38 C39 -1.1(4) . . . . ?
C37 C38 C39 C40 -0.4(4) . . . . ?
C38 C39 C40 N2 -177.1(2) . . . . ?
C38 C39 C40 C35 1.6(3) . . . . ?
C32 N2 C40 C39 176.4(2) . . . . ?
Ir1 N2 C40 C39 -6.7(3) . . . . ?
C32 N2 C40 C35 -2.3(3) . . . . ?
Ir1 N2 C40 C35 174.60(17) . . . . ?
C36 C35 C40 C39 -1.5(3) . . . . ?
C34 C35 C40 C39 179.8(2) . . . . ?
C36 C35 C40 N2 177.2(2) . . . . ?
C34 C35 C40 N2 -1.4(3) . . . . ?
C31 P2 C41 C46 115.46(19) . . . . ?
Ir1 P2 C41 C46 -69.1(2) . . . . ?
C31 P2 C41 C42 -80.4(2) . . . . ?
Ir1 P2 C41 C42 95.07(19) . . . . ?
C46 C41 C42 C43 6.7(3) . . . . ?
P2 C41 C42 C43 -157.36(18) . . . . ?
C46 C41 C42 C47 -169.3(2) . . . . ?
P2 C41 C42 C47 26.7(3) . . . . ?
C41 C42 C43 C44 1.0(4) . . . . ?
C47 C42 C43 C44 177.3(2) . . . . ?
C42 C43 C44 C45 -6.5(4) . . . . ?
C42 C43 C44 C51 176.7(2) . . . . ?
C43 C44 C45 C46 4.5(4) . . . . ?
C51 C44 C45 C46 -178.7(2) . . . . ?
C44 C45 C46 C41 2.9(4) . . . . ?
C44 C45 C46 C55 -174.1(2) . . . . ?
C42 C41 C46 C45 -8.5(3) . . . . ?
P2 C41 C46 C45 155.79(18) . . . . ?
C42 C41 C46 C55 168.2(2) . . . . ?
P2 C41 C46 C55 -27.5(3) . . . . ?
C43 C42 C47 C48 -112.7(3) . . . . ?
C41 C42 C47 C48 63.3(3) . . . . ?
C43 C42 C47 C50 123.0(2) . . . . ?
C41 C42 C47 C50 -61.0(3) . . . . ?
C43 C42 C47 C49 4.2(3) . . . . ?
C41 C42 C47 C49 -179.9(2) . . . . ?
C45 C44 C51 C54 -78.8(5) . . . . ?
C43 C44 C51 C54 97.8(4) . . . . ?
C45 C44 C51 C53 156.4(4) . . . . ?
C43 C44 C51 C53 -26.9(5) . . . . ?
C45 C44 C51 C54' 108.6(6) . . . . ?
C43 C44 C51 C54' -74.7(6) . . . . ?
C45 C44 C51 C53' -16.8(6) . . . . ?
C43 C44 C51 C53' 159.8(5) . . . . ?
C45 C44 C51 C52 39.4(4) . . . . ?
C43 C44 C51 C52 -144.0(3) . . . . ?
C45 C44 C51 C52' -134.2(5) . . . . ?
C43 C44 C51 C52' 42.4(6) . . . . ?
C45 C46 C55 C57 139.3(2) . . . . ?
C41 C46 C55 C57 -37.5(3) . . . . ?
C45 C46 C55 C58 -96.9(3) . . . . ?
C41 C46 C55 C58 86.3(3) . . . . ?
C45 C46 C55 C56 20.8(3) . . . . ?
C41 C46 C55 C56 -155.9(2) . . . . ?

_refine_diff_density_max         1.722
_refine_diff_density_min         -1.347
_refine_diff_density_rms         0.081


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
