#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/59/4105925.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_4105925
loop_
_publ_author_name
'Amedeo Santoro'
'Anton M. Prokhorov'
'Valery N. Kozhevnikov'
'Adrian C. Whitwood'
'Bertrand Donnio'
'J. A. Gareth Williams'
'Duncan W. Bruce'
_publ_contact_author_address
;Department of Chemistry
University of York
Heslington
YORK
YO10 5DD
UK    
;
_publ_contact_author_email       db519@york.ac.uk
_publ_contact_author_name        'Professor Duncan W. Bruce'
_publ_contact_author_phone       '+44 1904 434085'
_publ_section_title
;
 Emissive Metallomesogens Based on 2-Phenylpyridine Complexes of
 Iridium(III)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5248
_journal_page_last               5251
_journal_paper_doi               10.1021/ja201245s
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety
'C40 H38 Cl Ir N2 O5 S, 0.14(C H Cl3), 0.24(C H Cl3) 0.62(C3 H6 O)'
_chemical_formula_sum            'C42.24 H42.1 Cl2.14 Ir N2 O5.62 S'
_chemical_formula_weight         967.83
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.8523(15)
_cell_length_b                   17.1852(9)
_cell_length_c                   15.6207(8)
_cell_measurement_reflns_used    9172
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.26
_cell_volume                     7745.3(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_sigmaI/netI    0.0253
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            76007
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    3.699
_exptl_absorpt_correction_T_max  0.9297
_exptl_absorpt_correction_T_min  0.5970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2.10; (Sheldrick)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_description       needle
_exptl_crystal_F_000             3871
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.666
_refine_diff_density_min         -0.817
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         9627
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0278
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0320P)²+17.4792P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0649
_refine_ls_wR_factor_ref         0.0756
_reflns_number_gt                7156
_reflns_number_total             9627
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja201245s_si_001.cif
_cod_data_source_block           dwb0835a
_cod_original_formula_sum        'C42.24 H42.10 Cl2.14 Ir N2 O5.62 S'
_cod_database_code               4105925
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.66257(15) 0.2500(3) 0.4900(3) 0.0415(11) Uani 1 1 d . . .
H1A H 0.6430 0.2517 0.5413 0.062 Uiso 1 1 calc R . .
H1B H 0.6780 0.1993 0.4866 0.062 Uiso 1 1 calc R . .
H1C H 0.6433 0.2577 0.4391 0.062 Uiso 1 1 calc R . .
C2 C 0.73526(14) 0.2953(2) 0.5895(2) 0.0320(8) Uani 1 1 d . . .
H2A H 0.7612 0.3309 0.6000 0.048 Uiso 1 1 calc R . .
H2B H 0.7472 0.2423 0.5814 0.048 Uiso 1 1 calc R . .
H2C H 0.7141 0.2962 0.6386 0.048 Uiso 1 1 calc R . .
C3 C 0.79823(12) 0.34156(19) 0.2743(2) 0.0217(7) Uani 1 1 d . . .
C4 C 0.84176(13) 0.3083(2) 0.2633(2) 0.0271(8) Uani 1 1 d . . .
H4 H 0.8519 0.2689 0.3016 0.033 Uiso 1 1 calc R . .
C5 C 0.87089(14) 0.3321(2) 0.1968(3) 0.0317(8) Uani 1 1 d . . .
C6 C 0.85712(14) 0.3894(2) 0.1387(2) 0.0308(8) Uani 1 1 d . . .
H6 H 0.8772 0.4058 0.0940 0.037 Uiso 1 1 calc R . .
C7 C 0.81343(14) 0.4215(2) 0.1479(2) 0.0261(8) Uani 1 1 d . . .
H7 H 0.8031 0.4595 0.1081 0.031 Uiso 1 1 calc R . .
C8 C 0.78427(12) 0.39894(19) 0.2146(2) 0.0216(7) Uani 1 1 d . . .
C9 C 0.73953(12) 0.43480(19) 0.2310(2) 0.0212(7) Uani 1 1 d . . .
C10 C 0.71796(12) 0.4892(2) 0.1778(2) 0.0241(7) Uani 1 1 d . . .
H10 H 0.7322 0.5041 0.1255 0.029 Uiso 1 1 calc R . .
C11 C 0.67606(12) 0.5211(2) 0.2011(2) 0.0234(7) Uani 1 1 d . . .
H11 H 0.6615 0.5581 0.1649 0.028 Uiso 1 1 calc R . .
C12 C 0.65492(12) 0.49932(18) 0.2781(2) 0.0216(7) Uani 1 1 d . . .
C13 C 0.67772(12) 0.44437(19) 0.3280(2) 0.0221(7) Uani 1 1 d . . .
H13 H 0.6636 0.4282 0.3800 0.027 Uiso 1 1 calc R . .
C14 C 0.61059(12) 0.5342(2) 0.3067(2) 0.0233(7) Uani 1 1 d . . .
C15 C 0.60035(13) 0.6121(2) 0.2861(2) 0.0253(7) Uani 1 1 d . . .
H15 H 0.6222 0.6419 0.2546 0.030 Uiso 1 1 calc R . .
C16 C 0.55946(13) 0.6456(2) 0.3107(2) 0.0276(8) Uani 1 1 d . . .
H16 H 0.5534 0.6984 0.2964 0.033 Uiso 1 1 calc R . .
C17 C 0.52678(13) 0.6036(2) 0.3559(2) 0.0273(8) Uani 1 1 d . . .
C18 C 0.53578(12) 0.5264(2) 0.3767(3) 0.0306(8) Uani 1 1 d . . .
H18 H 0.5136 0.4969 0.4077 0.037 Uiso 1 1 calc R . .
C19 C 0.57776(13) 0.4924(2) 0.3518(3) 0.0297(9) Uani 1 1 d . . .
H19 H 0.5838 0.4397 0.3662 0.036 Uiso 1 1 calc R . .
C20 C 0.94650(15) 0.3235(3) 0.1340(3) 0.0437(11) Uani 1 1 d . . .
H20A H 0.9350 0.3165 0.0755 0.065 Uiso 1 1 calc R . .
H20B H 0.9756 0.2947 0.1411 0.065 Uiso 1 1 calc R . .
H20C H 0.9519 0.3789 0.1449 0.065 Uiso 1 1 calc R . .
C21 C 0.45122(14) 0.6009(3) 0.4185(3) 0.0406(10) Uani 1 1 d . . .
H21A H 0.4433 0.5544 0.3853 0.061 Uiso 1 1 calc R . .
H21B H 0.4238 0.6341 0.4241 0.061 Uiso 1 1 calc R . .
H21C H 0.4620 0.5855 0.4755 0.061 Uiso 1 1 calc R . .
C22 C 0.71945(11) 0.24086(18) 0.3160(2) 0.0179(6) Uani 1 1 d . . .
C23 C 0.68405(12) 0.24492(18) 0.2555(2) 0.0217(7) Uani 1 1 d . . .
H23 H 0.6749 0.2941 0.2334 0.026 Uiso 1 1 calc R . .
C24 C 0.66179(12) 0.1772(2) 0.2269(2) 0.0247(7) Uani 1 1 d . . .
C25 C 0.67404(13) 0.1042(2) 0.2590(2) 0.0266(8) Uani 1 1 d . . .
H25 H 0.6585 0.0587 0.2399 0.032 Uiso 1 1 calc R . .
C26 C 0.70924(13) 0.0992(2) 0.3191(2) 0.0249(7) Uani 1 1 d . . .
H26 H 0.7180 0.0498 0.3412 0.030 Uiso 1 1 calc R . .
C27 C 0.73182(12) 0.16586(18) 0.3471(2) 0.0197(6) Uani 1 1 d . . .
C28 C 0.77040(12) 0.16323(19) 0.4069(2) 0.0197(6) Uani 1 1 d . . .
C29 C 0.78837(12) 0.0961(2) 0.4442(2) 0.0225(7) Uani 1 1 d . . .
H29 H 0.7724 0.0480 0.4385 0.027 Uiso 1 1 calc R . .
C30 C 0.82924(12) 0.0997(2) 0.4894(2) 0.0226(7) Uani 1 1 d . . .
H30 H 0.8419 0.0536 0.5136 0.027 Uiso 1 1 calc R . .
C31 C 0.85222(11) 0.17048(19) 0.5000(2) 0.0210(7) Uani 1 1 d . . .
C32 C 0.83017(12) 0.2365(2) 0.4692(2) 0.0223(7) Uani 1 1 d . . .
H32 H 0.8438 0.2858 0.4804 0.027 Uiso 1 1 calc R . .
C33 C 0.89796(12) 0.17487(19) 0.5415(2) 0.0220(7) Uani 1 1 d . . .
C34 C 0.90942(12) 0.1257(2) 0.6097(2) 0.0267(8) Uani 1 1 d . . .
H34 H 0.8873 0.0888 0.6294 0.032 Uiso 1 1 calc R . .
C35 C 0.95221(14) 0.1297(2) 0.6486(3) 0.0348(9) Uani 1 1 d . . .
H35 H 0.9594 0.0959 0.6948 0.042 Uiso 1 1 calc R . .
C36 C 0.98479(13) 0.1835(2) 0.6201(3) 0.0335(9) Uani 1 1 d . . .
C37 C 0.97467(13) 0.2323(2) 0.5522(3) 0.0314(8) Uani 1 1 d . . .
H37 H 0.9969 0.2689 0.5325 0.038 Uiso 1 1 calc R . .
C38 C 0.93137(13) 0.2272(2) 0.5134(2) 0.0281(8) Uani 1 1 d . . .
H38 H 0.9245 0.2603 0.4665 0.034 Uiso 1 1 calc R . .
C39 C 0.60489(16) 0.1193(2) 0.1367(3) 0.0448(12) Uani 1 1 d . . .
H39A H 0.6277 0.0842 0.1110 0.067 Uiso 1 1 calc R . .
H39B H 0.5818 0.1339 0.0935 0.067 Uiso 1 1 calc R . .
H39C H 0.5894 0.0931 0.1845 0.067 Uiso 1 1 calc R . .
C40 C 1.05359(17) 0.2511(3) 0.6583(4) 0.0610(15) Uani 1 1 d . . .
H40A H 1.0654 0.2582 0.6000 0.091 Uiso 1 1 calc R . .
H40B H 1.0797 0.2467 0.6982 0.091 Uiso 1 1 calc R . .
H40C H 1.0345 0.2960 0.6742 0.091 Uiso 1 1 calc R . .
Cl1 Cl 0.79939(3) 0.42677(4) 0.45782(6) 0.02210(17) Uani 1 1 d . . .
Ir1 Ir 0.754187(4) 0.327811(7) 0.374277(8) 0.01760(4) Uani 1 1 d . . .
N1 N 0.71915(10) 0.41270(15) 0.30605(18) 0.0189(6) Uani 1 1 d . . .
N2 N 0.79040(10) 0.23413(16) 0.42405(18) 0.0195(6) Uani 1 1 d . . .
O1 O 0.67917(10) 0.39676(16) 0.51872(17) 0.0346(6) Uani 1 1 d . . .
O2 O 0.91296(10) 0.29469(18) 0.1932(2) 0.0456(8) Uani 1 1 d . . .
O3 O 0.48670(9) 0.64249(16) 0.37611(18) 0.0313(6) Uani 1 1 d . . .
O4 O 0.62774(10) 0.18770(15) 0.16729(19) 0.0340(6) Uani 1 1 d . . .
O5 O 1.02669(10) 0.18308(19) 0.6620(2) 0.0505(9) Uani 1 1 d . . .
S1 S 0.70500(3) 0.32494(5) 0.49588(5) 0.02208(17) Uani 1 1 d . . .
C41A C 0.9210(5) 0.4743(5) 0.4342(8) 0.042(8) Uiso 0.141(4) 1 d PD A 1
H41A H 0.8937 0.4525 0.4653 0.050 Uiso 0.141(4) 1 calc PR A 1
Cl2A Cl 0.90899(19) 0.5706(3) 0.4138(4) 0.0794(17) Uiso 0.141(4) 1 d PD A 1
Cl3A Cl 0.9339(3) 0.4102(6) 0.3528(7) 0.046(3) Uiso 0.141(4) 1 d PD A 1
Cl4A Cl 0.9668(3) 0.4743(5) 0.5056(5) 0.039(2) Uiso 0.141(4) 1 d PD . 1
C41B C 0.9186(5) 0.4815(4) 0.3670(8) 0.073(7) Uiso 0.239(4) 1 d PD B 2
H41B H 0.8897 0.4679 0.3350 0.087 Uiso 0.239(4) 1 calc PR B 2
Cl2B Cl 0.90899(19) 0.5706(3) 0.4138(4) 0.0794(17) Uiso 0.239(4) 1 d PD B 2
Cl3B Cl 0.9598(3) 0.5042(5) 0.2914(5) 0.086(3) Uiso 0.239(4) 1 d PD B 2
Cl4B Cl 0.9371(4) 0.3977(7) 0.4163(9) 0.132(4) Uiso 0.239(4) 1 d PD B 2
C42 C 0.9439(4) 0.4689(7) 0.4164(8) 0.269(15) Uiso 0.620(6) 1 d PD C 3
C43 C 0.9353(4) 0.4399(9) 0.3261(8) 0.092(4) Uiso 0.620(6) 1 d PD C 3
H43A H 0.9547 0.3942 0.3150 0.138 Uiso 0.620(6) 1 calc PR C 3
H43B H 0.9431 0.4811 0.2851 0.138 Uiso 0.620(6) 1 calc PR C 3
H43C H 0.9026 0.4257 0.3197 0.138 Uiso 0.620(6) 1 calc PR C 3
C44 C 0.9165(5) 0.5416(8) 0.4377(11) 0.123(6) Uiso 0.620(6) 1 d PD C 3
H44A H 0.9243 0.5589 0.4957 0.184 Uiso 0.620(6) 1 calc PR C 3
H44B H 0.8832 0.5301 0.4346 0.184 Uiso 0.620(6) 1 calc PR C 3
H44C H 0.9241 0.5827 0.3966 0.184 Uiso 0.620(6) 1 calc PR C 3
O6 O 0.9700(5) 0.4366(9) 0.4662(10) 0.197(6) Uiso 0.620(6) 1 d PD C 3
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'
O O 0.0106 0.0060 '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'
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'
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
S1 C1 H1A 109.5 .
S1 C1 H1B 109.5 .
H1A C1 H1B 109.5 .
S1 C1 H1C 109.5 .
H1A C1 H1C 109.5 .
H1B C1 H1C 109.5 .
S1 C2 H2A 109.5 .
S1 C2 H2B 109.5 .
H2A C2 H2B 109.5 .
S1 C2 H2C 109.5 .
H2A C2 H2C 109.5 .
H2B C2 H2C 109.5 .
C4 C3 C8 117.5(3) .
C4 C3 Ir1 127.9(3) .
C8 C3 Ir1 114.2(2) .
C3 C4 C5 121.0(3) .
C3 C4 H4 119.5 .
C5 C4 H4 119.5 .
O2 C5 C6 123.6(4) .
O2 C5 C4 115.2(3) .
C6 C5 C4 121.2(3) .
C7 C6 C5 118.2(3) .
C7 C6 H6 120.9 .
C5 C6 H6 120.9 .
C6 C7 C8 121.1(3) .
C6 C7 H7 119.5 .
C8 C7 H7 119.5 .
C7 C8 C3 121.0(3) .
C7 C8 C9 123.4(3) .
C3 C8 C9 115.6(3) .
N1 C9 C10 120.4(3) .
N1 C9 C8 114.6(3) .
C10 C9 C8 125.0(3) .
C11 C10 C9 120.0(3) .
C11 C10 H10 120.0 .
C9 C10 H10 120.0 .
C10 C11 C12 120.2(3) .
C10 C11 H11 119.9 .
C12 C11 H11 119.9 .
C13 C12 C11 117.2(3) .
C13 C12 C14 121.0(3) .
C11 C12 C14 121.8(3) .
N1 C13 C12 123.2(3) .
N1 C13 H13 118.4 .
C12 C13 H13 118.4 .
C19 C14 C15 117.8(3) .
C19 C14 C12 122.3(3) .
C15 C14 C12 119.8(3) .
C16 C15 C14 121.2(3) .
C16 C15 H15 119.4 .
C14 C15 H15 119.4 .
C15 C16 C17 120.8(3) .
C15 C16 H16 119.6 .
C17 C16 H16 119.6 .
O3 C17 C16 116.0(3) .
O3 C17 C18 124.6(4) .
C16 C17 C18 119.4(3) .
C17 C18 C19 119.6(4) .
C17 C18 H18 120.2 .
C19 C18 H18 120.2 .
C14 C19 C18 121.2(3) .
C14 C19 H19 119.4 .
C18 C19 H19 119.4 .
O2 C20 H20A 109.5 .
O2 C20 H20B 109.5 .
H20A C20 H20B 109.5 .
O2 C20 H20C 109.5 .
H20A C20 H20C 109.5 .
H20B C20 H20C 109.5 .
O3 C21 H21A 109.5 .
O3 C21 H21B 109.5 .
H21A C21 H21B 109.5 .
O3 C21 H21C 109.5 .
H21A C21 H21C 109.5 .
H21B C21 H21C 109.5 .
C23 C22 C27 117.4(3) .
C23 C22 Ir1 129.3(2) .
C27 C22 Ir1 113.1(2) .
C22 C23 C24 120.7(3) .
C22 C23 H23 119.6 .
C24 C23 H23 119.6 .
O4 C24 C25 123.1(3) .
O4 C24 C23 116.0(3) .
C25 C24 C23 121.0(3) .
C26 C25 C24 119.0(3) .
C26 C25 H25 120.5 .
C24 C25 H25 120.5 .
C25 C26 C27 120.4(3) .
C25 C26 H26 119.8 .
C27 C26 H26 119.8 .
C26 C27 C22 121.4(3) .
C26 C27 C28 122.4(3) .
C22 C27 C28 116.1(3) .
N2 C28 C29 119.7(3) .
N2 C28 C27 114.8(3) .
C29 C28 C27 125.4(3) .
C30 C29 C28 119.8(3) .
C30 C29 H29 120.1 .
C28 C29 H29 120.1 .
C29 C30 C31 120.4(3) .
C29 C30 H30 119.8 .
C31 C30 H30 119.8 .
C32 C31 C30 117.0(3) .
C32 C31 C33 121.5(3) .
C30 C31 C33 121.5(3) .
N2 C32 C31 123.2(3) .
N2 C32 H32 118.4 .
C31 C32 H32 118.4 .
C38 C33 C34 117.9(3) .
C38 C33 C31 121.1(3) .
C34 C33 C31 121.1(3) .
C35 C34 C33 121.1(4) .
C35 C34 H34 119.4 .
C33 C34 H34 119.4 .
C34 C35 C36 119.8(4) .
C34 C35 H35 120.1 .
C36 C35 H35 120.1 .
O5 C36 C37 123.6(4) .
O5 C36 C35 116.0(4) .
C37 C36 C35 120.4(4) .
C36 C37 C38 119.0(4) .
C36 C37 H37 120.5 .
C38 C37 H37 120.5 .
C33 C38 C37 121.8(4) .
C33 C38 H38 119.1 .
C37 C38 H38 119.1 .
O4 C39 H39A 109.5 .
O4 C39 H39B 109.5 .
H39A C39 H39B 109.5 .
O4 C39 H39C 109.5 .
H39A C39 H39C 109.5 .
H39B C39 H39C 109.5 .
O5 C40 H40A 109.5 .
O5 C40 H40B 109.5 .
H40A C40 H40B 109.5 .
O5 C40 H40C 109.5 .
H40A C40 H40C 109.5 .
H40B C40 H40C 109.5 .
C22 Ir1 C3 92.90(13) .
C22 Ir1 N1 92.70(12) .
C3 Ir1 N1 80.06(12) .
C22 Ir1 N2 81.03(12) .
C3 Ir1 N2 93.64(12) .
N1 Ir1 N2 170.94(11) .
C22 Ir1 S1 92.78(10) .
C3 Ir1 S1 174.01(9) .
N1 Ir1 S1 97.75(8) .
N2 Ir1 S1 89.14(8) .
C22 Ir1 Cl1 174.48(9) .
C3 Ir1 Cl1 89.75(10) .
N1 Ir1 Cl1 92.52(8) .
N2 Ir1 Cl1 93.98(8) .
S1 Ir1 Cl1 84.75(3) .
C13 N1 C9 119.0(3) .
C13 N1 Ir1 125.6(2) .
C9 N1 Ir1 115.3(2) .
C32 N2 C28 119.1(3) .
C32 N2 Ir1 127.0(2) .
C28 N2 Ir1 113.8(2) .
C5 O2 C20 117.6(3) .
C17 O3 C21 118.2(3) .
C24 O4 C39 116.8(3) .
C36 O5 C40 117.5(4) .
O1 S1 C2 106.70(18) .
O1 S1 C1 105.6(2) .
C2 S1 C1 99.9(2) .
O1 S1 Ir1 118.38(12) .
C2 S1 Ir1 111.76(14) .
C1 S1 Ir1 112.69(15) .
Cl2A C41A Cl3A 121.4(8) .
Cl2A C41A Cl4A 105.9(6) .
Cl3A C41A Cl4A 108.2(7) .
Cl2A C41A H41A 106.9 .
Cl3A C41A H41A 106.9 .
Cl4A C41A H41A 106.9 .
C41A Cl4A Cl4A 129.6(9) 5_766
Cl4B C41B Cl3B 106.3(8) .
Cl4B C41B H41B 106.7 .
Cl3B C41B H41B 106.7 .
O6 C42 C44 123.9(10) .
O6 C42 C43 123.1(11) .
C44 C42 C43 112.9(13) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 S1 1.779(4) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 S1 1.777(4) .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C3 C4 1.390(5) .
C3 C8 1.416(5) .
C3 Ir1 2.027(3) .
C4 C5 1.397(5) .
C4 H4 0.9500 .
C5 O2 1.375(4) .
C5 C6 1.397(5) .
C6 C7 1.384(5) .
C6 H6 0.9500 .
C7 C8 1.394(5) .
C7 H7 0.9500 .
C8 C9 1.453(5) .
C9 N1 1.365(4) .
C9 C10 1.398(5) .
C10 C11 1.377(5) .
C10 H10 0.9500 .
C11 C12 1.400(5) .
C11 H11 0.9500 .
C12 C13 1.390(5) .
C12 C14 1.481(5) .
C13 N1 1.357(4) .
C13 H13 0.9500 .
C14 C19 1.383(5) .
C14 C15 1.408(5) .
C15 C16 1.368(5) .
C15 H15 0.9500 .
C16 C17 1.382(5) .
C16 H16 0.9500 .
C17 O3 1.372(4) .
C17 C18 1.391(5) .
C18 C19 1.400(5) .
C18 H18 0.9500 .
C19 H19 0.9500 .
C20 O2 1.426(5) .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 O3 1.413(5) .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 C23 1.393(5) .
C22 C27 1.423(4) .
C22 Ir1 2.016(3) .
C23 C24 1.402(5) .
C23 H23 0.9500 .
C24 O4 1.365(4) .
C24 C25 1.397(5) .
C25 C26 1.386(5) .
C25 H25 0.9500 .
C26 C27 1.389(5) .
C26 H26 0.9500 .
C27 C28 1.453(5) .
C28 N2 1.375(4) .
C28 C29 1.392(5) .
C29 C30 1.376(5) .
C29 H29 0.9500 .
C30 C31 1.396(5) .
C30 H30 0.9500 .
C31 C32 1.387(5) .
C31 C33 1.472(5) .
C32 N2 1.347(4) .
C32 H32 0.9500 .
C33 C38 1.389(5) .
C33 C34 1.399(5) .
C34 C35 1.378(5) .
C34 H34 0.9500 .
C35 C36 1.392(6) .
C35 H35 0.9500 .
C36 O5 1.375(5) .
C36 C37 1.383(6) .
C37 C38 1.392(5) .
C37 H37 0.9500 .
C38 H38 0.9500 .
C39 O4 1.430(5) .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 O5 1.405(6) .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
Cl1 Ir1 2.5092(8) .
Ir1 N1 2.070(3) .
Ir1 N2 2.071(3) .
Ir1 S1 2.3717(9) .
O1 S1 1.485(3) .
C41A Cl2A 1.721(5) .
C41A Cl3A 1.722(5) .
C41A Cl4A 1.728(5) .
C41A H41A 1.0000 .
Cl4A Cl4A 2.118(15) 5_766
C41B Cl4B 1.720(5) .
C41B Cl3B 1.721(5) .
C41B H41B 1.0000 .
C42 O6 1.216(5) .
C42 C44 1.516(5) .
C42 C43 1.516(5) .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
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_4
C8 C3 C4 C5 1.3(5) .
Ir1 C3 C4 C5 -170.7(3) .
C3 C4 C5 O2 179.9(4) .
C3 C4 C5 C6 -0.6(6) .
O2 C5 C6 C7 178.5(4) .
C4 C5 C6 C7 -0.9(6) .
C5 C6 C7 C8 1.6(6) .
C6 C7 C8 C3 -0.9(5) .
C6 C7 C8 C9 175.3(3) .
C4 C3 C8 C7 -0.6(5) .
Ir1 C3 C8 C7 172.5(3) .
C4 C3 C8 C9 -177.1(3) .
Ir1 C3 C8 C9 -4.0(4) .
C7 C8 C9 N1 -171.0(3) .
C3 C8 C9 N1 5.4(4) .
C7 C8 C9 C10 7.5(6) .
C3 C8 C9 C10 -176.1(3) .
N1 C9 C10 C11 0.4(5) .
C8 C9 C10 C11 -178.0(3) .
C9 C10 C11 C12 0.0(5) .
C10 C11 C12 C13 -0.7(5) .
C10 C11 C12 C14 178.1(3) .
C11 C12 C13 N1 1.1(5) .
C14 C12 C13 N1 -177.7(3) .
C13 C12 C14 C19 -35.4(5) .
C11 C12 C14 C19 145.9(4) .
C13 C12 C14 C15 146.1(3) .
C11 C12 C14 C15 -32.6(5) .
C19 C14 C15 C16 0.6(5) .
C12 C14 C15 C16 179.2(3) .
C14 C15 C16 C17 -0.6(6) .
C15 C16 C17 O3 -179.0(3) .
C15 C16 C17 C18 0.1(6) .
O3 C17 C18 C19 179.2(4) .
C16 C17 C18 C19 0.2(6) .
C15 C14 C19 C18 -0.3(6) .
C12 C14 C19 C18 -178.8(4) .
C17 C18 C19 C14 -0.1(6) .
C27 C22 C23 C24 0.0(5) .
Ir1 C22 C23 C24 -175.3(3) .
C22 C23 C24 O4 -179.8(3) .
C22 C23 C24 C25 0.8(6) .
O4 C24 C25 C26 179.7(4) .
C23 C24 C25 C26 -0.9(6) .
C24 C25 C26 C27 0.3(6) .
C25 C26 C27 C22 0.6(6) .
C25 C26 C27 C28 -176.9(4) .
C23 C22 C27 C26 -0.7(5) .
Ir1 C22 C27 C26 175.4(3) .
C23 C22 C27 C28 177.0(3) .
Ir1 C22 C27 C28 -7.0(4) .
C26 C27 C28 N2 176.4(3) .
C22 C27 C28 N2 -1.2(5) .
C26 C27 C28 C29 -1.7(6) .
C22 C27 C28 C29 -179.3(3) .
N2 C28 C29 C30 -8.0(5) .
C27 C28 C29 C30 170.1(3) .
C28 C29 C30 C31 1.7(5) .
C29 C30 C31 C32 5.0(5) .
C29 C30 C31 C33 -174.6(3) .
C30 C31 C32 N2 -5.8(5) .
C33 C31 C32 N2 173.8(3) .
C32 C31 C33 C38 -36.1(5) .
C30 C31 C33 C38 143.4(4) .
C32 C31 C33 C34 144.9(4) .
C30 C31 C33 C34 -35.5(5) .
C38 C33 C34 C35 1.0(5) .
C31 C33 C34 C35 -180.0(4) .
C33 C34 C35 C36 0.0(6) .
C34 C35 C36 O5 -179.5(4) .
C34 C35 C36 C37 -0.7(6) .
O5 C36 C37 C38 179.0(4) .
C35 C36 C37 C38 0.4(6) .
C34 C33 C38 C37 -1.3(5) .
C31 C33 C38 C37 179.7(3) .
C36 C37 C38 C33 0.7(6) .
C23 C22 Ir1 C3 -82.5(3) .
C27 C22 Ir1 C3 102.0(3) .
C23 C22 Ir1 N1 -2.3(3) .
C27 C22 Ir1 N1 -177.8(2) .
C23 C22 Ir1 N2 -175.7(3) .
C27 C22 Ir1 N2 8.8(2) .
C23 C22 Ir1 S1 95.6(3) .
C27 C22 Ir1 S1 -79.9(2) .
C4 C3 Ir1 C22 -94.2(3) .
C8 C3 Ir1 C22 93.6(3) .
C4 C3 Ir1 N1 173.5(3) .
C8 C3 Ir1 N1 1.3(2) .
C4 C3 Ir1 N2 -13.0(3) .
C8 C3 Ir1 N2 174.8(2) .
C4 C3 Ir1 Cl1 80.9(3) .
C8 C3 Ir1 Cl1 -91.3(2) .
C12 C13 N1 C9 -0.7(5) .
C12 C13 N1 Ir1 -177.6(2) .
C10 C9 N1 C13 -0.1(5) .
C8 C9 N1 C13 178.6(3) .
C10 C9 N1 Ir1 177.2(2) .
C8 C9 N1 Ir1 -4.2(4) .
C22 Ir1 N1 C13 86.2(3) .
C3 Ir1 N1 C13 178.7(3) .
S1 Ir1 N1 C13 -7.0(3) .
Cl1 Ir1 N1 C13 -92.0(3) .
C22 Ir1 N1 C9 -90.8(2) .
C3 Ir1 N1 C9 1.6(2) .
S1 Ir1 N1 C9 176.0(2) .
Cl1 Ir1 N1 C9 91.0(2) .
C31 C32 N2 C28 -0.3(5) .
C31 C32 N2 Ir1 -179.8(3) .
C29 C28 N2 C32 7.3(5) .
C27 C28 N2 C32 -171.0(3) .
C29 C28 N2 Ir1 -173.2(3) .
C27 C28 N2 Ir1 8.6(4) .
C22 Ir1 N2 C32 169.8(3) .
C3 Ir1 N2 C32 77.5(3) .
S1 Ir1 N2 C32 -97.2(3) .
Cl1 Ir1 N2 C32 -12.5(3) .
C22 Ir1 N2 C28 -9.7(2) .
C3 Ir1 N2 C28 -102.0(2) .
S1 Ir1 N2 C28 83.3(2) .
Cl1 Ir1 N2 C28 168.0(2) .
C6 C5 O2 C20 8.8(6) .
C4 C5 O2 C20 -171.8(4) .
C16 C17 O3 C21 176.8(4) .
C18 C17 O3 C21 -2.2(6) .
C25 C24 O4 C39 -1.2(6) .
C23 C24 O4 C39 179.4(4) .
C37 C36 O5 C40 23.7(7) .
C35 C36 O5 C40 -157.6(4) .
C22 Ir1 S1 O1 -120.94(17) .
N1 Ir1 S1 O1 -27.83(16) .
N2 Ir1 S1 O1 158.08(16) .
Cl1 Ir1 S1 O1 64.01(14) .
C22 Ir1 S1 C2 114.50(18) .
N1 Ir1 S1 C2 -152.39(18) .
N2 Ir1 S1 C2 33.52(18) .
Cl1 Ir1 S1 C2 -60.56(16) .
C22 Ir1 S1 C1 2.9(2) .
N1 Ir1 S1 C1 96.01(19) .
N2 Ir1 S1 C1 -78.08(19) .
Cl1 Ir1 S1 C1 -172.16(18) .
Cl2A C41A Cl4A Cl4A -56.6(13) 5_766
Cl3A C41A Cl4A Cl4A 75.0(11) 5_766
