#------------------------------------------------------------------------------
#$Date: 2019-11-23 04:45:16 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232156 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/70/4347074.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4347074
loop_
_publ_author_name
'Maity, Ayan'
'Le, Linh Q.'
'Zhu, Zhuan'
'Bao, Jiming'
'Teets, Thomas S.'
_publ_section_title
;
 Steric and Electronic Influence of Aryl Isocyanides on the Properties of
 Iridium(III) Cyclometalates.
;
_journal_issue                   5
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2299
_journal_page_last               2308
_journal_paper_doi               10.1021/acs.inorgchem.5b02691
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C51 H33 Cl9 F6 Ir N4 P S2'
_chemical_formula_weight         1422.15
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 92.3505(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.006(2)
_cell_length_b                   12.8079(17)
_cell_length_c                   27.606(4)
_cell_measurement_reflns_used    9833
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      28.80
_cell_measurement_theta_min      2.17
_cell_volume                     5654.6(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.917
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            36286
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.917
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.402
_diffrn_reflns_theta_min         2.037
_exptl_absorpt_coefficient_mu    2.948
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6121
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_description       block
_exptl_crystal_F_000             2792
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         2.124
_refine_diff_density_min         -1.832
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     741
_refine_ls_number_reflns         14320
_refine_ls_number_restraints     501
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0522
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0752P)²+26.4639P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1416
_refine_ls_wR_factor_ref         0.1501
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11972
_reflns_number_total             14320
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic5b02691_si_002.cif
_cod_data_source_block           3c
_cod_original_cell_volume        5654.7(13)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4347074
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.385
_shelx_estimated_absorpt_t_max   0.590
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_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 1.58172(2) 0.36535(2) 0.71830(2) 0.02814(7) Uani 1 1 d . . . . .
S1 S 1.74440(10) 0.12815(11) 0.64449(6) 0.0446(3) Uani 1 1 d . . . . .
P1 P 1.64853(11) 1.32934(14) 0.35043(6) 0.0459(4) Uani 1 1 d . . . . .
S2 S 1.51071(11) 0.16899(17) 0.84690(6) 0.0551(5) Uani 1 1 d . . . . .
F6 F 1.6456(3) 1.4369(3) 0.37962(15) 0.0658(12) Uani 1 1 d . . . . .
F5 F 1.7469(3) 1.3163(4) 0.36558(17) 0.0635(11) Uani 1 1 d . . . . .
F4 F 1.6725(3) 1.3901(4) 0.30248(16) 0.0672(12) Uani 1 1 d . . . . .
F3 F 1.6249(3) 1.2656(4) 0.39758(18) 0.0712(13) Uani 1 1 d . . . . .
F2 F 1.5514(3) 1.3409(4) 0.33532(17) 0.0679(12) Uani 1 1 d . . . . .
C11 C 1.6215(3) 0.2321(4) 0.68364(18) 0.0299(10) Uani 1 1 d . . . . .
N3 N 1.5314(3) 0.5609(4) 0.77931(19) 0.0413(11) Uani 1 1 d . . . . .
C5 C 1.5521(3) 0.4924(5) 0.7560(2) 0.0350(11) Uani 1 1 d . . . . .
C6 C 1.5683(3) 0.4327(4) 0.65299(19) 0.0326(10) Uani 1 1 d . . . . .
C10 C 1.7049(3) 0.2375(4) 0.67400(19) 0.0325(10) Uani 1 1 d . . . . .
N1 N 1.7084(3) 0.3982(4) 0.71475(16) 0.0308(9) Uani 1 1 d . . . . .
C12 C 1.7469(3) 0.4837(4) 0.7330(2) 0.0369(11) Uani 1 1 d . . . . .
H12 H 1.7151 0.5329 0.7502 0.044 Uiso 1 1 calc R U . . .
C13 C 1.8305(4) 0.5023(5) 0.7277(3) 0.0451(14) Uani 1 1 d . . . . .
H13 H 1.8560 0.5632 0.7412 0.054 Uiso 1 1 calc R U . . .
C14 C 1.8770(4) 0.4315(5) 0.7024(3) 0.0510(16) Uani 1 1 d . . . . .
H14 H 1.9347 0.4436 0.6979 0.061 Uiso 1 1 calc R U . . .
C15 C 1.8386(4) 0.3430(5) 0.6837(3) 0.0429(13) Uani 1 1 d . . . . .
H15 H 1.8701 0.2934 0.6665 0.051 Uiso 1 1 calc R U . . .
C16 C 1.7537(3) 0.3260(4) 0.6900(2) 0.0334(11) Uani 1 1 d . . . . .
C21 C 1.6462(4) 0.0705(4) 0.6444(2) 0.0419(13) Uani 1 1 d . . . . .
C22 C 1.6258(5) -0.0283(5) 0.6257(3) 0.0585(18) Uani 1 1 d . . . . .
H22 H 1.6664 -0.0689 0.6100 0.070 Uiso 1 1 calc R U . . .
C23 C 1.5461(5) -0.0653(6) 0.6305(3) 0.062(2) Uani 1 1 d . . . . .
H23 H 1.5316 -0.1327 0.6186 0.075 Uiso 1 1 calc R U . . .
C24 C 1.4858(4) -0.0047(5) 0.6530(3) 0.0523(16) Uani 1 1 d . . . . .
H24 H 1.4309 -0.0314 0.6560 0.063 Uiso 1 1 calc R U . . .
C25 C 1.5054(4) 0.0926(5) 0.6707(2) 0.0414(12) Uani 1 1 d . . . . .
H25 H 1.4638 0.1329 0.6857 0.050 Uiso 1 1 calc R U . . .
C26 C 1.5866(4) 0.1334(4) 0.6668(2) 0.0356(11) Uani 1 1 d . . . . .
C30 C 1.5115(4) 0.2436(5) 0.7941(2) 0.0398(13) Uani 1 1 d . . . . .
N2 N 1.4584(3) 0.3206(4) 0.72292(16) 0.0321(9) Uani 1 1 d . . . . .
C32 C 1.3967(3) 0.3433(5) 0.6895(2) 0.0353(11) Uani 1 1 d . . . . .
H32 H 1.4093 0.3859 0.6626 0.042 Uiso 1 1 calc R U . . .
C33 C 1.3164(3) 0.3065(5) 0.6933(2) 0.0428(13) Uani 1 1 d . . . . .
H33 H 1.2749 0.3206 0.6686 0.051 Uiso 1 1 calc R U . . .
C34 C 1.2971(4) 0.2485(6) 0.7337(2) 0.0475(15) Uani 1 1 d . . . . .
H34 H 1.2422 0.2222 0.7370 0.057 Uiso 1 1 calc R U . . .
C35 C 1.3582(4) 0.2296(6) 0.7688(2) 0.0460(14) Uani 1 1 d . . . . .
H35 H 1.3449 0.1932 0.7975 0.055 Uiso 1 1 calc R U . . .
C36 C 1.4393(4) 0.2635(5) 0.7626(2) 0.0395(12) Uani 1 1 d . . . . .
C41 C 1.6521(4) 0.2466(5) 0.8178(2) 0.0393(12) Uani 1 1 d . . . . .
C42 C 1.7387(4) 0.2628(5) 0.8188(2) 0.0422(13) Uani 1 1 d . . . . .
H42 H 1.7632 0.3043 0.7947 0.051 Uiso 1 1 calc R U . . .
C43 C 1.7878(4) 0.2178(6) 0.8553(3) 0.0522(16) Uani 1 1 d . . . . .
H43 H 1.8467 0.2272 0.8557 0.063 Uiso 1 1 calc R U . . .
C44 C 1.7523(5) 0.1584(7) 0.8919(3) 0.062(2) Uani 1 1 d . . . . .
H44 H 1.7872 0.1292 0.9171 0.074 Uiso 1 1 calc R U . . .
C45 C 1.6684(5) 0.1422(7) 0.8916(3) 0.066(2) Uani 1 1 d . . . . .
H45 H 1.6445 0.1015 0.9162 0.079 Uiso 1 1 calc R U . . .
C46 C 1.6178(4) 0.1863(6) 0.8545(2) 0.0489(15) Uani 1 1 d . . . . .
C50 C 1.5009(4) 0.6415(5) 0.8080(2) 0.0430(13) Uani 1 1 d . . . . .
C51 C 1.5095(5) 0.6305(5) 0.8591(3) 0.0515(16) Uani 1 1 d . . . . .
H51 H 1.5369 0.5720 0.8737 0.062 Uiso 1 1 calc R U . . .
C52 C 1.4763(5) 0.7082(7) 0.8863(3) 0.0625(19) Uani 1 1 d . . . . .
H52 H 1.4812 0.7039 0.9207 0.075 Uiso 1 1 calc R U . . .
C53 C 1.4353(5) 0.7938(6) 0.8647(3) 0.0564(17) Uani 1 1 d . . . . .
C54 C 1.3980(6) 0.8761(7) 0.8930(4) 0.076(3) Uani 1 1 d . . . . .
H54 H 1.4013 0.8721 0.9274 0.091 Uiso 1 1 calc R U . . .
C55 C 1.3598(6) 0.9560(7) 0.8718(5) 0.086(3) Uani 1 1 d . . . . .
H55 H 1.3371 1.0094 0.8913 0.103 Uiso 1 1 calc R U . . .
C56 C 1.3520(5) 0.9637(6) 0.8225(4) 0.077(3) Uani 1 1 d . . . . .
H56 H 1.3221 1.0209 0.8084 0.093 Uiso 1 1 calc R U . . .
C57 C 1.3867(5) 0.8901(6) 0.7928(4) 0.067(2) Uani 1 1 d . . . . .
H57 H 1.3825 0.8974 0.7585 0.080 Uiso 1 1 calc R U . . .
C58 C 1.4281(4) 0.8048(5) 0.8142(3) 0.0495(15) Uani 1 1 d . . . . .
C59 C 1.4626(4) 0.7235(5) 0.7858(3) 0.0455(14) Uani 1 1 d . . . . .
H59 H 1.4586 0.7271 0.7514 0.055 Uiso 1 1 calc R U . . .
C60 C 1.5758(3) 0.5147(5) 0.56925(19) 0.0368(12) Uani 1 1 d . . . . .
C61 C 1.5373(4) 0.6063(6) 0.5589(2) 0.0451(14) Uani 1 1 d . . . . .
H61 H 1.5001 0.6360 0.5810 0.054 Uiso 1 1 calc R U . . .
C62 C 1.5530(4) 0.6579(5) 0.5142(2) 0.0396(12) Uani 1 1 d . . . . .
C63 C 1.5142(5) 0.7533(7) 0.5016(3) 0.0609(19) Uani 1 1 d . . . . .
H63 H 1.4760 0.7839 0.5229 0.073 Uiso 1 1 calc R U . . .
C64 C 1.5306(6) 0.8025(7) 0.4592(3) 0.066(2) Uani 1 1 d . . . . .
H64 H 1.5027 0.8656 0.4504 0.079 Uiso 1 1 calc R U . . .
C65 C 1.5898(5) 0.7580(6) 0.4285(2) 0.0573(18) Uani 1 1 d . . . . .
H65 H 1.6038 0.7940 0.3999 0.069 Uiso 1 1 calc R U . . .
C66 C 1.6271(5) 0.6647(6) 0.4392(2) 0.0510(16) Uani 1 1 d . . . . .
H66 H 1.6656 0.6355 0.4177 0.061 Uiso 1 1 calc R U . . .
C67 C 1.6084(4) 0.6109(5) 0.48245(19) 0.0407(13) Uani 1 1 d . . . . .
C68 C 1.6459(4) 0.5137(5) 0.4942(2) 0.0484(15) Uani 1 1 d . . . . .
H68 H 1.6826 0.4820 0.4723 0.058 Uiso 1 1 calc R U . . .
C69 C 1.6300(4) 0.4652(5) 0.5367(2) 0.0455(14) Uani 1 1 d . . . . .
H69 H 1.6545 0.3995 0.5445 0.055 Uiso 1 1 calc R U . . .
F1 F 1.6516(3) 1.2212(3) 0.32065(19) 0.0686(12) Uani 1 1 d . . . . .
C31 C 1.5886(3) 0.2808(4) 0.78227(18) 0.0332(11) Uani 1 1 d . . . . .
N4 N 1.5668(3) 0.4684(4) 0.61472(17) 0.0365(10) Uani 1 1 d . . . . .
Cl3S Cl 1.88672(14) 1.0990(2) 0.37752(9) 0.0793(6) Uani 1 1 d D U . . .
Cl2S Cl 1.80597(15) 1.0020(2) 0.29404(8) 0.0761(5) Uani 1 1 d D U . . .
Cl1S Cl 1.75305(19) 0.9507(3) 0.38901(11) 0.1017(7) Uani 1 1 d D U . . .
C1S C 1.7928(6) 1.0494(8) 0.3530(3) 0.0834(8) Uani 1 1 d D U . . .
H1S H 1.7511 1.1076 0.3511 0.100 Uiso 1 1 calc R U . . .
Cl6S Cl 2.2332(8) 0.1873(12) 0.4961(4) 0.1734(18) Uani 0.462(3) 1 d D U P A 1
Cl5S Cl 2.1722(7) -0.0027(10) 0.4603(4) 0.1745(18) Uani 0.462(3) 1 d D U P A 1
Cl4S Cl 2.0590(7) 0.1682(10) 0.4641(4) 0.1758(18) Uani 0.462(3) 1 d D U P A 1
C2S C 2.1446(10) 0.1066(14) 0.4950(9) 0.1748(18) Uani 0.462(3) 1 d D U P A 1
H2S H 2.1301 0.0855 0.5285 0.210 Uiso 0.462(3) 1 calc R U P A 1
Cl9B Cl 1.8456(14) 0.3512(16) 0.5633(6) 0.285(3) Uani 0.462(3) 1 d D U P A 1
Cl8B Cl 1.9477(13) 0.3970(19) 0.4875(7) 0.285(3) Uani 0.462(3) 1 d D U P A 1
Cl7B Cl 1.7891(13) 0.2893(17) 0.4686(6) 0.285(3) Uani 0.462(3) 1 d D U P A 1
C3SA C 1.8769(16) 0.304(3) 0.5073(8) 0.285(3) Uani 0.462(3) 1 d D U P A 1
H3SA H 1.9056 0.2350 0.5119 0.342 Uiso 0.462(3) 1 calc R U P A 1
Cl6B Cl 2.1850(7) 0.1999(10) 0.5060(3) 0.1729(18) Uani 0.538(3) 1 d D U P A 2
Cl5B Cl 2.1488(6) 0.0777(9) 0.4193(3) 0.1748(18) Uani 0.538(3) 1 d D U P A 2
Cl4B Cl 2.0432(6) 0.0561(9) 0.4916(3) 0.1766(18) Uani 0.538(3) 1 d D U P A 2
C2SA C 2.1523(12) 0.0767(18) 0.4823(6) 0.1748(18) Uani 0.538(3) 1 d D U P A 2
H2SA H 2.1875 0.0182 0.4959 0.210 Uiso 0.538(3) 1 calc R U P A 2
Cl9S Cl 1.8663(12) 0.4441(13) 0.5026(6) 0.284(3) Uani 0.538(3) 1 d D U P A 2
Cl8S Cl 1.9560(12) 0.2685(14) 0.4745(6) 0.284(3) Uani 0.538(3) 1 d D U P A 2
Cl7S Cl 1.8021(11) 0.2438(13) 0.5241(6) 0.285(3) Uani 0.538(3) 1 d D U P A 2
C3S C 1.8548(16) 0.3160(16) 0.4800(11) 0.285(3) Uani 0.538(3) 1 d D U P A 2
H3S H 1.8230 0.3154 0.4481 0.342 Uiso 0.538(3) 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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_3
C5 Ir1 C6 95.7(2) .
C5 Ir1 N2 86.9(2) .
C6 Ir1 N2 96.21(19) .
C5 Ir1 C11 174.9(2) .
C6 Ir1 C11 87.9(2) .
N2 Ir1 C11 96.46(19) .
C5 Ir1 C31 89.3(2) .
C6 Ir1 C31 173.3(2) .
N2 Ir1 C31 79.58(19) .
C11 Ir1 C31 87.5(2) .
C5 Ir1 N1 96.5(2) .
C6 Ir1 N1 86.49(19) .
N2 Ir1 N1 175.48(17) .
C11 Ir1 N1 79.99(19) .
C31 Ir1 N1 97.39(19) .
C21 S1 C10 89.8(3) .
F3 P1 F4 178.4(3) .
F3 P1 F6 91.0(3) .
F4 P1 F6 90.6(2) .
F3 P1 F2 90.0(3) .
F4 P1 F2 90.1(3) .
F6 P1 F2 90.2(3) .
F3 P1 F1 89.4(3) .
F4 P1 F1 89.0(3) .
F6 P1 F1 179.6(3) .
F2 P1 F1 89.8(3) .
F3 P1 F5 89.8(3) .
F4 P1 F5 90.0(3) .
F6 P1 F5 90.4(3) .
F2 P1 F5 179.4(3) .
F1 P1 F5 89.7(2) .
C46 S2 C30 89.4(3) .
C10 C11 C26 110.3(5) .
C10 C11 Ir1 111.5(4) .
C26 C11 Ir1 138.1(4) .
C5 N3 C50 176.2(6) .
N3 C5 Ir1 175.2(5) .
N4 C6 Ir1 174.6(5) .
C11 C10 C16 120.1(5) .
C11 C10 S1 114.9(4) .
C16 C10 S1 124.9(4) .
C12 N1 C16 119.5(5) .
C12 N1 Ir1 125.5(4) .
C16 N1 Ir1 115.0(4) .
N1 C12 C13 122.4(5) .
C12 C13 C14 119.2(6) .
C15 C14 C13 119.2(6) .
C14 C15 C16 120.2(6) .
N1 C16 C15 119.6(5) .
N1 C16 C10 113.1(5) .
C15 C16 C10 127.3(5) .
C22 C21 C26 121.8(6) .
C22 C21 S1 125.6(5) .
C26 C21 S1 112.6(4) .
C23 C22 C21 118.6(7) .
C22 C23 C24 120.7(6) .
C25 C24 C23 120.7(6) .
C24 C25 C26 120.6(6) .
C25 C26 C21 117.6(5) .
C25 C26 C11 130.1(6) .
C21 C26 C11 112.3(5) .
C31 C30 C36 120.0(5) .
C31 C30 S2 115.3(4) .
C36 C30 S2 124.6(4) .
C32 N2 C36 118.9(5) .
C32 N2 Ir1 124.7(4) .
C36 N2 Ir1 116.4(4) .
N2 C32 C33 122.0(5) .
C32 C33 C34 119.0(5) .
C35 C34 C33 119.2(6) .
C34 C35 C36 120.1(6) .
N2 C36 C35 120.6(5) .
N2 C36 C30 112.3(5) .
C35 C36 C30 127.0(5) .
C42 C41 C46 118.8(5) .
C42 C41 C31 129.5(5) .
C46 C41 C31 111.7(5) .
C43 C42 C41 119.2(6) .
C42 C43 C44 121.1(6) .
C45 C44 C43 120.5(6) .
C44 C45 C46 119.1(7) .
C45 C46 C41 121.3(6) .
C45 C46 S2 125.3(6) .
C41 C46 S2 113.3(4) .
C59 C50 N3 118.6(6) .
C59 C50 C51 123.6(6) .
N3 C50 C51 117.8(6) .
C52 C51 C50 116.8(7) .
C51 C52 C53 121.4(7) .
C52 C53 C58 121.4(7) .
C52 C53 C54 122.3(8) .
C58 C53 C54 116.3(8) .
C55 C54 C53 121.1(10) .
C54 C55 C56 121.3(9) .
C55 C56 C57 121.4(9) .
C56 C57 C58 118.5(9) .
C57 C58 C53 121.3(7) .
C57 C58 C59 121.6(8) .
C53 C58 C59 117.1(6) .
C50 C59 C58 119.7(7) .
C61 C60 N4 119.6(5) .
C61 C60 C69 122.6(5) .
N4 C60 C69 117.7(5) .
C60 C61 C62 119.3(6) .
C63 C62 C67 120.0(6) .
C63 C62 C61 121.5(6) .
C67 C62 C61 118.4(6) .
C64 C63 C62 121.0(7) .
C63 C64 C65 119.0(7) .
C66 C65 C64 121.4(6) .
C65 C66 C67 120.1(7) .
C62 C67 C68 120.4(5) .
C62 C67 C66 118.4(6) .
C68 C67 C66 121.2(6) .
C69 C68 C67 120.4(6) .
C68 C69 C60 118.8(6) .
C30 C31 C41 110.2(5) .
C30 C31 Ir1 111.6(4) .
C41 C31 Ir1 138.1(4) .
C6 N4 C60 172.7(5) .
Cl3S C1S Cl1S 111.8(5) .
Cl3S C1S Cl2S 110.6(5) .
Cl1S C1S Cl2S 109.7(5) .
Cl6S C2S Cl5S 104.9(12) .
Cl6S C2S Cl4S 110.8(13) .
Cl5S C2S Cl4S 107.5(12) .
Cl7B C3SA Cl8B 113.4(18) .
Cl7B C3SA Cl9B 109.0(16) .
Cl8B C3SA Cl9B 104.6(15) .
C2SA Cl4B Cl4B 143.2(13) 3_956
Cl5B C2SA Cl6B 110.9(12) .
Cl5B C2SA Cl4B 98.8(10) .
Cl6B C2SA Cl4B 110.6(12) .
Cl8S C3S Cl9S 105.8(15) .
Cl8S C3S Cl7S 110.4(16) .
Cl9S C3S Cl7S 106.8(15) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1 C5 1.999(6) .
Ir1 C6 2.002(5) .
Ir1 N2 2.065(4) .
Ir1 C11 2.070(5) .
Ir1 C31 2.071(5) .
Ir1 N1 2.078(4) .
S1 C21 1.737(6) .
S1 C10 1.751(5) .
P1 F3 1.595(4) .
P1 F4 1.596(4) .
P1 F6 1.597(4) .
P1 F2 1.599(5) .
P1 F1 1.613(5) .
P1 F5 1.620(5) .
S2 C46 1.733(7) .
S2 C30 1.742(5) .
C11 C10 1.374(7) .
C11 C26 1.450(7) .
N3 C5 1.145(8) .
N3 C50 1.401(8) .
C6 N4 1.151(7) .
C10 C16 1.435(8) .
N1 C12 1.343(7) .
N1 C16 1.375(7) .
C12 C13 1.374(8) .
C13 C14 1.381(9) .
C14 C15 1.380(9) .
C15 C16 1.394(8) .
C21 C22 1.400(9) .
C21 C26 1.412(8) .
C22 C23 1.374(11) .
C23 C24 1.402(11) .
C24 C25 1.370(9) .
C25 C26 1.409(8) .
C30 C31 1.373(8) .
C30 C36 1.441(8) .
N2 C32 1.355(7) .
N2 C36 1.362(7) .
C32 C33 1.377(8) .
C33 C34 1.384(9) .
C34 C35 1.371(9) .
C35 C36 1.386(8) .
C41 C42 1.400(8) .
C41 C46 1.405(8) .
C41 C31 1.451(7) .
C42 C43 1.378(8) .
C43 C44 1.404(10) .
C44 C45 1.358(11) .
C45 C46 1.398(9) .
C50 C59 1.349(9) .
C50 C51 1.419(10) .
C51 C52 1.367(10) .
C52 C53 1.399(11) .
C53 C58 1.400(11) .
C53 C54 1.455(10) .
C54 C55 1.318(14) .
C55 C56 1.365(15) .
C56 C57 1.381(13) .
C57 C58 1.397(11) .
C58 C59 1.430(9) .
C60 C61 1.350(9) .
C60 N4 1.401(7) .
C60 C69 1.423(9) .
C61 C62 1.432(8) .
C62 C63 1.407(10) .
C62 C67 1.407(9) .
C63 C64 1.364(10) .
C64 C65 1.417(11) .
C65 C66 1.363(10) .
C66 C67 1.421(8) .
C67 C68 1.415(9) .
C68 C69 1.361(9) .
Cl3S C1S 1.742(8) .
Cl2S C1S 1.759(8) .
Cl1S C1S 1.745(9) .
Cl6S C2S 1.755(15) .
Cl5S C2S 1.762(15) .
Cl4S C2S 1.769(14) .
Cl9B C3SA 1.752(16) .
Cl8B C3SA 1.749(16) .
Cl7B C3SA 1.740(15) .
Cl6B C2SA 1.778(15) .
Cl5B C2SA 1.739(14) .
Cl4B C2SA 1.794(15) .
Cl4B Cl4B 2.061(19) 3_956
Cl9S C3S 1.762(15) .
Cl8S C3S 1.743(15) .
Cl7S C3S 1.770(15) .
