#------------------------------------------------------------------------------
#$Date: 2016-02-16 21:30:59 +0100 (mar 16 de feb de 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/07/4070731.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_4070731
loop_
_publ_author_name
'Arita, Hiroko'
'Ishiwata, Koji'
'Kuwata, Shigeki'
'Ikariya, Takao'
_publ_section_title
;
 Acid--Base Bifunction and Umpolung of the Bridging Hydride in a
 Coordinatively Unsaturated Mesylimido- and Hydrido-Bridged Diiridium
 Complex
;
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              493
_journal_paper_doi               10.1021/om7009705
_journal_volume                  27
_journal_year                    2008
_chemical_formula_moiety         'C21 H35 Cl2 Ir2 N O2 S '
_chemical_formula_sum            'C21 H35 Cl2 Ir2 N O2 S'
_chemical_formula_weight         820.92
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                114.224(7)
_cell_angle_beta                 91.944(4)
_cell_angle_gamma                92.901(4)
_cell_formula_units_Z            4
_cell_length_a                   12.244(5)
_cell_length_b                   14.843(7)
_cell_length_c                   15.510(7)
_cell_measurement_reflns_used    8796
_cell_measurement_temperature    193.1
_cell_measurement_theta_max      30.5
_cell_measurement_theta_min      2.8
_cell_volume                     2563(2)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    'DIRDIF99 (PATTY)'
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.056
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            29678
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         30.60
_exptl_absorpt_coefficient_mu    10.710
_exptl_absorpt_correction_T_max  0.040
_exptl_absorpt_correction_T_min  0.028
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.128
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1552.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.30
_refine_diff_density_max         3.80
_refine_diff_density_min         -3.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     591
_refine_ls_number_reflns         11559
_refine_ls_R_factor_gt           0.0513
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0006Fo² + 1.0000σ(Fo²)]/(4Fo²)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1352
_reflns_number_gt                8923
_reflns_number_total             11560
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            om7009705-file011.cif
_cod_data_source_block           '__1'
_cod_original_cell_volume        2562.7(19)
_cod_original_formula_sum        'C21 H35 Cl2 Ir2 N O2 S '
_cod_database_code               4070731
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-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
Ir(1) Ir 0.43950(3) 0.21363(3) 0.80072(3) 0.01660(10) Uani 1.00 1 d .
Ir(2) Ir 0.65803(4) 0.28613(3) 0.79062(3) 0.01799(10) Uani 1.00 1 d .
Ir(3) Ir 0.08418(3) 0.23523(3) 0.32342(3) 0.01656(10) Uani 1.00 1 d .
Ir(4) Ir -0.13180(3) 0.26098(3) 0.26275(3) 0.01661(10) Uani 1.00 1 d .
Cl(1) Cl 0.3734(2) 0.3298(2) 0.7430(2) 0.0298(7) Uani 1.00 1 d .
Cl(2) Cl 0.7275(2) 0.1858(2) 0.8655(2) 0.0326(8) Uani 1.00 1 d .
Cl(3) Cl 0.1520(2) 0.3595(2) 0.2734(2) 0.0269(7) Uani 1.00 1 d .
Cl(4) Cl -0.2111(2) 0.1482(2) 0.3226(2) 0.0378(9) Uani 1.00 1 d .
S(1) S 0.5539(2) 0.3710(2) 1.0105(2) 0.0198(6) Uani 1.00 1 d .
S(2) S -0.0607(2) 0.3663(2) 0.5020(2) 0.0213(6) Uani 1.00 1 d .
O(1) O 0.4703(6) 0.4376(6) 1.0542(5) 0.026(2) Uani 1.00 1 d .
O(2) O 0.5571(8) 0.2842(6) 1.0292(6) 0.034(2) Uani 1.00 1 d .
O(3) O 0.0205(7) 0.4421(6) 0.5608(5) 0.028(2) Uani 1.00 1 d .
O(4) O -0.0735(8) 0.2784(6) 0.5184(6) 0.034(2) Uani 1.00 1 d .
N(1) N 0.5393(7) 0.3407(6) 0.8960(6) 0.017(2) Uani 1.00 1 d .
N(2) N -0.0318(7) 0.3399(6) 0.3918(6) 0.019(2) Uani 1.00 1 d .
C(1) C 0.6818(9) 0.4387(10) 1.0473(8) 0.030(3) Uani 1.00 1 d .
C(2) C 0.2753(9) 0.1476(9) 0.7919(10) 0.029(3) Uani 1.00 1 d .
C(3) C 0.3305(9) 0.1539(9) 0.8773(9) 0.026(3) Uani 1.00 1 d .
C(4) C 0.4251(10) 0.0973(8) 0.8535(8) 0.024(3) Uani 1.00 1 d .
C(5) C 0.4243(10) 0.0542(8) 0.7507(9) 0.028(3) Uani 1.00 1 d .
C(6) C 0.3384(10) 0.0856(9) 0.7136(10) 0.032(3) Uani 1.00 1 d .
C(7) C 0.1709(10) 0.1926(11) 0.7828(12) 0.044(4) Uani 1.00 1 d .
C(8) C 0.2886(13) 0.2057(11) 0.9745(10) 0.044(4) Uani 1.00 1 d .
C(9) C 0.4956(10) 0.0692(9) 0.9161(9) 0.029(3) Uani 1.00 1 d .
C(10) C 0.5068(12) -0.0144(9) 0.6937(10) 0.039(3) Uani 1.00 1 d .
C(11) C 0.3020(13) 0.0526(10) 0.6096(10) 0.042(4) Uani 1.00 1 d .
C(12) C 0.6704(9) 0.3892(8) 0.7226(8) 0.022(2) Uani 1.00 1 d .
C(13) C 0.6824(11) 0.2881(10) 0.6551(8) 0.032(3) Uani 1.00 1 d .
C(14) C 0.7750(11) 0.2538(11) 0.6850(10) 0.037(4) Uani 1.00 1 d .
C(15) C 0.8238(9) 0.3328(9) 0.7692(10) 0.031(3) Uani 1.00 1 d .
C(16) C 0.7607(9) 0.4157(9) 0.7944(8) 0.023(2) Uani 1.00 1 d .
C(17) C 0.5924(10) 0.4612(9) 0.7131(10) 0.031(3) Uani 1.00 1 d .
C(18) C 0.6133(16) 0.2344(12) 0.5658(10) 0.056(5) Uani 1.00 1 d .
C(19) C 0.8214(16) 0.1570(12) 0.6351(12) 0.063(5) Uani 1.00 1 d .
C(20) C 0.9279(11) 0.3276(13) 0.8232(14) 0.054(5) Uani 1.00 1 d .
C(21) C 0.7822(10) 0.5156(9) 0.8755(9) 0.032(3) Uani 1.00 1 d .
C(22) C -0.1894(9) 0.4181(9) 0.5136(9) 0.029(3) Uani 1.00 1 d .
C(23) C 0.2494(11) 0.2113(10) 0.3650(9) 0.034(3) Uani 1.00 1 d .
C(24) C 0.2152(9) 0.1428(9) 0.2695(8) 0.026(3) Uani 1.00 1 d .
C(25) C 0.1213(9) 0.0826(8) 0.2752(8) 0.021(2) Uani 1.00 1 d .
C(26) C 0.0952(10) 0.1174(8) 0.3743(9) 0.027(3) Uani 1.00 1 d .
C(27) C 0.1748(12) 0.1960(10) 0.4282(9) 0.037(3) Uani 1.00 1 d .
C(28) C 0.3487(12) 0.2864(11) 0.3926(12) 0.048(4) Uani 1.00 1 d .
C(29) C 0.2742(13) 0.1290(12) 0.1817(11) 0.046(4) Uani 1.00 1 d .
C(30) C 0.0618(12) -0.0003(9) 0.1931(10) 0.040(3) Uani 1.00 1 d .
C(31) C 0.0124(13) 0.0684(10) 0.4107(11) 0.045(4) Uani 1.00 1 d .
C(32) C 0.1833(15) 0.2517(11) 0.5333(10) 0.049(4) Uani 1.00 1 d .
C(33) C -0.1398(8) 0.3649(7) 0.1944(7) 0.016(2) Uani 1.00 1 d .
C(34) C -0.2453(9) 0.3616(8) 0.2380(8) 0.022(3) Uani 1.00 1 d .
C(35) C -0.2911(10) 0.2634(10) 0.1970(10) 0.031(3) Uani 1.00 1 d .
C(36) C -0.2191(9) 0.2022(9) 0.1257(8) 0.025(3) Uani 1.00 1 d .
C(37) C -0.1277(9) 0.2640(9) 0.1241(8) 0.025(3) Uani 1.00 1 d .
C(38) C -0.0743(10) 0.4569(9) 0.2082(9) 0.029(3) Uani 1.00 1 d .
C(39) C -0.2938(11) 0.4526(10) 0.3115(9) 0.036(3) Uani 1.00 1 d .
C(40) C -0.4015(10) 0.2278(12) 0.2167(10) 0.041(4) Uani 1.00 1 d .
C(41) C -0.2402(11) 0.0964(10) 0.0626(10) 0.038(3) Uani 1.00 1 d .
C(42) C -0.0367(11) 0.2394(11) 0.0592(9) 0.036(3) Uani 1.00 1 d .
H(1) H 0.5112 0.3961 0.8894 0.022 Uiso 1.00 1 c R
H(2) H 0.7004 0.4668 1.0041 0.036 Uiso 1.00 1 c R
H(3) H 0.7362 0.3960 1.0489 0.036 Uiso 1.00 1 c R
H(4) H 0.6779 0.4901 1.1087 0.036 Uiso 1.00 1 c R
H(5) H 0.1476 0.2314 0.8441 0.061 Uiso 1.00 1 c R
H(6) H 0.1160 0.1414 0.7489 0.061 Uiso 1.00 1 c R
H(7) H 0.1830 0.2333 0.7497 0.061 Uiso 1.00 1 c R
H(8) H 0.3381 0.1994 1.0199 0.055 Uiso 1.00 1 c R
H(9) H 0.2185 0.1766 0.9767 0.055 Uiso 1.00 1 c R
H(10) H 0.2833 0.2739 0.9884 0.055 Uiso 1.00 1 c R
H(11) H 0.5443 0.0225 0.8793 0.039 Uiso 1.00 1 c R
H(12) H 0.4514 0.0406 0.9488 0.039 Uiso 1.00 1 c R
H(13) H 0.5365 0.1265 0.9605 0.039 Uiso 1.00 1 c R
H(14) H 0.4891 -0.0337 0.6281 0.046 Uiso 1.00 1 c R
H(15) H 0.5056 -0.0714 0.7070 0.046 Uiso 1.00 1 c R
H(16) H 0.5778 0.0189 0.7100 0.046 Uiso 1.00 1 c R
H(17) H 0.2349 0.0803 0.6050 0.049 Uiso 1.00 1 c R
H(18) H 0.2919 -0.0176 0.5801 0.049 Uiso 1.00 1 c R
H(19) H 0.3563 0.0745 0.5789 0.049 Uiso 1.00 1 c R
H(20) H 0.6062 0.5237 0.7653 0.044 Uiso 1.00 1 c R
H(21) H 0.6032 0.4684 0.6558 0.044 Uiso 1.00 1 c R
H(22) H 0.5190 0.4369 0.7125 0.044 Uiso 1.00 1 c R
H(23) H 0.5577 0.2753 0.5619 0.066 Uiso 1.00 1 c R
H(24) H 0.6572 0.2189 0.5129 0.066 Uiso 1.00 1 c R
H(25) H 0.5803 0.1751 0.5657 0.066 Uiso 1.00 1 c R
H(26) H 0.7768 0.1185 0.5794 0.080 Uiso 1.00 1 c R
H(27) H 0.8934 0.1672 0.6185 0.080 Uiso 1.00 1 c R
H(28) H 0.8237 0.1231 0.6754 0.080 Uiso 1.00 1 c R
H(29) H 0.9571 0.2654 0.7898 0.075 Uiso 1.00 1 c R
H(30) H 0.9801 0.3793 0.8280 0.075 Uiso 1.00 1 c R
H(31) H 0.9115 0.3342 0.8848 0.075 Uiso 1.00 1 c R
H(32) H 0.8452 0.5150 0.9127 0.041 Uiso 1.00 1 c R
H(33) H 0.7943 0.5646 0.8516 0.041 Uiso 1.00 1 c R
H(34) H 0.7208 0.5302 0.9135 0.041 Uiso 1.00 1 c R
H(35) H -0.0056 0.4006 0.3902 0.024 Uiso 1.00 1 c R
H(36) H -0.2251 0.4109 0.5641 0.035 Uiso 1.00 1 c R
H(37) H -0.2333 0.3849 0.4563 0.035 Uiso 1.00 1 c R
H(38) H -0.1788 0.4864 0.5266 0.035 Uiso 1.00 1 c R
H(39) H 0.3864 0.2783 0.3376 0.059 Uiso 1.00 1 c R
H(40) H 0.3964 0.2759 0.4366 0.059 Uiso 1.00 1 c R
H(41) H 0.3249 0.3516 0.4205 0.059 Uiso 1.00 1 c R
H(42) H 0.2382 0.0756 0.1287 0.061 Uiso 1.00 1 c R
H(43) H 0.3477 0.1147 0.1895 0.061 Uiso 1.00 1 c R
H(44) H 0.2737 0.1879 0.1716 0.061 Uiso 1.00 1 c R
H(45) H 0.0013 -0.0263 0.2147 0.043 Uiso 1.00 1 c R
H(46) H 0.1101 -0.0509 0.1640 0.043 Uiso 1.00 1 c R
H(47) H 0.0361 0.0236 0.1484 0.043 Uiso 1.00 1 c R
H(48) H 0.0114 0.1037 0.4774 0.062 Uiso 1.00 1 c R
H(49) H 0.0304 0.0024 0.3960 0.062 Uiso 1.00 1 c R
H(50) H -0.0577 0.0676 0.3821 0.062 Uiso 1.00 1 c R
H(51) H 0.2450 0.2984 0.5513 0.063 Uiso 1.00 1 c R
H(52) H 0.1916 0.2069 0.5622 0.063 Uiso 1.00 1 c R
H(53) H 0.1187 0.2855 0.5533 0.063 Uiso 1.00 1 c R
H(54) H -0.1061 0.5122 0.2541 0.039 Uiso 1.00 1 c R
H(55) H -0.0736 0.4636 0.1499 0.039 Uiso 1.00 1 c R
H(56) H -0.0015 0.4540 0.2295 0.039 Uiso 1.00 1 c R
H(57) H -0.3613 0.4330 0.3295 0.046 Uiso 1.00 1 c R
H(58) H -0.3060 0.4988 0.2849 0.046 Uiso 1.00 1 c R
H(59) H -0.2442 0.4823 0.3657 0.046 Uiso 1.00 1 c R
H(60) H -0.4169 0.1600 0.1754 0.054 Uiso 1.00 1 c R
H(61) H -0.4565 0.2658 0.2063 0.054 Uiso 1.00 1 c R
H(62) H -0.4004 0.2353 0.2805 0.054 Uiso 1.00 1 c R
H(63) H -0.1817 0.0754 0.0217 0.044 Uiso 1.00 1 c R
H(64) H -0.3069 0.0867 0.0259 0.044 Uiso 1.00 1 c R
H(65) H -0.2452 0.0589 0.0995 0.044 Uiso 1.00 1 c R
H(66) H 0.0096 0.2974 0.0724 0.047 Uiso 1.00 1 c R
H(67) H -0.0658 0.2139 -0.0045 0.047 Uiso 1.00 1 c R
H(68) H 0.0045 0.1911 0.0682 0.047 Uiso 1.00 1 c R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Cl Cl 0.148 0.159
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ir Ir -1.444 7.990
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.125 0.123
;
International Tables for Crystallography
(1992, 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_publ_flag
Ir(2) Ir(1) Cl(1) 88.16(7) yes
Ir(2) Ir(1) N(1) 48.3(2) yes
Ir(2) Ir(1) C(2) 173.6(3) yes
Ir(2) Ir(1) C(3) 145.9(3) yes
Ir(2) Ir(1) C(4) 116.0(3) yes
Ir(2) Ir(1) C(5) 112.1(3) yes
Ir(2) Ir(1) C(6) 134.0(3) yes
Cl(1) Ir(1) N(1) 82.9(3) yes
Cl(1) Ir(1) C(2) 91.5(4) yes
Cl(1) Ir(1) C(3) 119.5(3) yes
Cl(1) Ir(1) C(4) 155.8(3) yes
Cl(1) Ir(1) C(5) 134.8(3) yes
Cl(1) Ir(1) C(6) 99.6(4) yes
N(1) Ir(1) C(2) 138.0(3) yes
N(1) Ir(1) C(3) 111.5(3) yes
N(1) Ir(1) C(4) 111.8(4) yes
N(1) Ir(1) C(5) 140.9(4) yes
N(1) Ir(1) C(6) 176.4(5) yes
C(2) Ir(1) C(3) 38.3(5) yes
C(2) Ir(1) C(4) 64.6(5) yes
C(2) Ir(1) C(5) 64.0(4) yes
C(2) Ir(1) C(6) 39.8(4) yes
C(3) Ir(1) C(4) 38.1(4) yes
C(3) Ir(1) C(5) 63.8(4) yes
C(3) Ir(1) C(6) 65.0(5) yes
C(4) Ir(1) C(5) 38.9(4) yes
C(4) Ir(1) C(6) 64.9(5) yes
C(5) Ir(1) C(6) 37.3(5) yes
Ir(1) Ir(2) Cl(2) 89.47(7) yes
Ir(1) Ir(2) N(1) 48.0(2) yes
Ir(1) Ir(2) C(12) 115.1(3) yes
Ir(1) Ir(2) C(13) 111.6(3) yes
Ir(1) Ir(2) C(14) 136.1(3) yes
Ir(1) Ir(2) C(15) 174.8(3) yes
Ir(1) Ir(2) C(16) 144.6(3) yes
Cl(2) Ir(2) N(1) 90.7(3) yes
Cl(2) Ir(2) C(12) 155.4(3) yes
Cl(2) Ir(2) C(13) 132.2(3) yes
Cl(2) Ir(2) C(14) 97.0(5) yes
Cl(2) Ir(2) C(15) 91.9(4) yes
Cl(2) Ir(2) C(16) 119.7(3) yes
N(1) Ir(2) C(12) 106.5(4) yes
N(1) Ir(2) C(13) 135.6(4) yes
N(1) Ir(2) C(14) 171.1(5) yes
N(1) Ir(2) C(15) 137.0(3) yes
N(1) Ir(2) C(16) 107.8(3) yes
C(12) Ir(2) C(13) 39.2(4) yes
C(12) Ir(2) C(14) 64.8(5) yes
C(12) Ir(2) C(15) 63.5(5) yes
C(12) Ir(2) C(16) 38.6(4) yes
C(13) Ir(2) C(14) 38.4(6) yes
C(13) Ir(2) C(15) 64.0(5) yes
C(13) Ir(2) C(16) 64.9(4) yes
C(14) Ir(2) C(15) 38.7(4) yes
C(14) Ir(2) C(16) 64.4(5) yes
C(15) Ir(2) C(16) 37.2(4) yes
Ir(4) Ir(3) Cl(3) 87.83(7) yes
Ir(4) Ir(3) N(2) 48.3(2) yes
Ir(4) Ir(3) C(23) 178.0(2) yes
Ir(4) Ir(3) C(24) 139.0(3) yes
Ir(4) Ir(3) C(25) 113.7(3) yes
Ir(4) Ir(3) C(26) 115.5(3) yes
Ir(4) Ir(3) C(27) 142.8(4) yes
Cl(3) Ir(3) N(2) 83.7(3) yes
Cl(3) Ir(3) C(23) 92.3(4) yes
Cl(3) Ir(3) C(24) 94.3(4) yes
Cl(3) Ir(3) C(25) 129.6(3) yes
Cl(3) Ir(3) C(26) 156.3(3) yes
Cl(3) Ir(3) C(27) 123.3(4) yes
N(2) Ir(3) C(23) 133.7(3) yes
N(2) Ir(3) C(24) 172.5(3) yes
N(2) Ir(3) C(25) 144.9(4) yes
N(2) Ir(3) C(26) 114.1(4) yes
N(2) Ir(3) C(27) 110.2(4) yes
C(23) Ir(3) C(24) 39.0(4) yes
C(23) Ir(3) C(25) 64.7(4) yes
C(23) Ir(3) C(26) 64.2(5) yes
C(23) Ir(3) C(27) 38.1(5) yes
C(24) Ir(3) C(25) 39.5(4) yes
C(24) Ir(3) C(26) 66.0(5) yes
C(24) Ir(3) C(27) 65.0(5) yes
C(25) Ir(3) C(26) 39.1(4) yes
C(25) Ir(3) C(27) 64.1(4) yes
C(26) Ir(3) C(27) 37.7(4) yes
Ir(3) Ir(4) Cl(4) 90.90(8) yes
Ir(3) Ir(4) N(2) 47.5(2) yes
Ir(3) Ir(4) C(33) 115.4(2) yes
Ir(3) Ir(4) C(34) 147.5(2) yes
Ir(3) Ir(4) C(35) 171.7(3) yes
Ir(3) Ir(4) C(36) 132.3(3) yes
Ir(3) Ir(4) C(37) 109.4(3) yes
Cl(4) Ir(4) N(2) 91.9(3) yes
Cl(4) Ir(4) C(33) 153.7(2) yes
Cl(4) Ir(4) C(34) 116.1(3) yes
Cl(4) Ir(4) C(35) 89.6(4) yes
Cl(4) Ir(4) C(36) 98.6(4) yes
Cl(4) Ir(4) C(37) 134.8(3) yes
N(2) Ir(4) C(33) 105.0(3) yes
N(2) Ir(4) C(34) 110.3(3) yes
N(2) Ir(4) C(35) 140.8(4) yes
N(2) Ir(4) C(36) 169.5(5) yes
N(2) Ir(4) C(37) 131.7(4) yes
C(33) Ir(4) C(34) 39.2(4) yes
C(33) Ir(4) C(35) 64.5(5) yes
C(33) Ir(4) C(36) 65.0(4) yes
C(33) Ir(4) C(37) 39.1(4) yes
C(34) Ir(4) C(35) 37.2(4) yes
C(34) Ir(4) C(36) 64.5(4) yes
C(34) Ir(4) C(37) 65.0(4) yes
C(35) Ir(4) C(36) 39.5(4) yes
C(35) Ir(4) C(37) 64.9(5) yes
C(36) Ir(4) C(37) 38.3(4) yes
O(1) S(1) O(2) 116.9(6) yes
O(1) S(1) N(1) 107.0(5) yes
O(1) S(1) C(1) 107.8(5) yes
O(2) S(1) N(1) 110.7(5) yes
O(2) S(1) C(1) 108.5(6) yes
N(1) S(1) C(1) 105.3(5) yes
O(3) S(2) O(4) 117.5(6) yes
O(3) S(2) N(2) 106.4(5) yes
O(3) S(2) C(22) 108.7(5) yes
O(4) S(2) N(2) 111.0(5) yes
O(4) S(2) C(22) 107.9(6) yes
N(2) S(2) C(22) 104.7(6) yes
Ir(1) N(1) Ir(2) 83.7(2) yes
Ir(1) N(1) S(1) 123.0(6) yes
Ir(2) N(1) S(1) 128.8(5) yes
Ir(3) N(2) Ir(4) 84.3(2) yes
Ir(3) N(2) S(2) 121.2(6) yes
Ir(4) N(2) S(2) 129.5(5) yes
Ir(1) C(2) C(3) 72.1(7) yes
Ir(1) C(2) C(6) 68.6(6) yes
Ir(1) C(2) C(7) 125.9(11) yes
C(3) C(2) C(6) 106.8(11) yes
C(3) C(2) C(7) 127.3(12) yes
C(6) C(2) C(7) 125.9(13) yes
Ir(1) C(3) C(2) 69.7(8) yes
Ir(1) C(3) C(4) 70.9(8) yes
Ir(1) C(3) C(8) 129.0(9) yes
C(2) C(3) C(4) 108.9(10) yes
C(2) C(3) C(8) 124.2(11) yes
C(4) C(3) C(8) 126.7(13) yes
Ir(1) C(4) C(3) 71.0(8) yes
Ir(1) C(4) C(5) 69.2(8) yes
Ir(1) C(4) C(9) 133.8(8) yes
C(3) C(4) C(5) 105.8(11) yes
C(3) C(4) C(9) 127.9(12) yes
C(5) C(4) C(9) 125.1(10) yes
Ir(1) C(5) C(4) 71.8(6) yes
Ir(1) C(5) C(6) 69.8(7) yes
Ir(1) C(5) C(10) 124.8(10) yes
C(4) C(5) C(6) 110.3(11) yes
C(4) C(5) C(10) 124.5(12) yes
C(6) C(5) C(10) 125.2(12) yes
Ir(1) C(6) C(2) 71.6(6) yes
Ir(1) C(6) C(5) 72.8(6) yes
Ir(1) C(6) C(11) 127.5(11) yes
C(2) C(6) C(5) 108.1(13) yes
C(2) C(6) C(11) 123.6(12) yes
C(5) C(6) C(11) 127.8(11) yes
Ir(2) C(12) C(13) 68.8(8) yes
Ir(2) C(12) C(16) 72.0(8) yes
Ir(2) C(12) C(17) 132.3(9) yes
C(13) C(12) C(16) 107.1(11) yes
C(13) C(12) C(17) 127.2(10) yes
C(16) C(12) C(17) 124.8(9) yes
Ir(2) C(13) C(12) 72.0(7) yes
Ir(2) C(13) C(14) 70.3(9) yes
Ir(2) C(13) C(18) 127.2(11) yes
C(12) C(13) C(14) 108.2(10) yes
C(12) C(13) C(18) 125.2(13) yes
C(14) C(13) C(18) 126.5(12) yes
Ir(2) C(14) C(13) 71.3(8) yes
Ir(2) C(14) C(15) 72.8(8) yes
Ir(2) C(14) C(19) 125.6(13) yes
C(13) C(14) C(15) 108.0(12) yes
C(13) C(14) C(19) 126.9(12) yes
C(15) C(14) C(19) 124.9(14) yes
Ir(2) C(15) C(14) 68.5(7) yes
Ir(2) C(15) C(16) 72.6(7) yes
Ir(2) C(15) C(20) 125.2(13) yes
C(14) C(15) C(16) 109.6(12) yes
C(14) C(15) C(20) 125.1(12) yes
C(16) C(15) C(20) 125.3(11) yes
Ir(2) C(16) C(12) 69.4(7) yes
Ir(2) C(16) C(15) 70.2(7) yes
Ir(2) C(16) C(21) 127.9(9) yes
C(12) C(16) C(15) 107.0(9) yes
C(12) C(16) C(21) 124.7(11) yes
C(15) C(16) C(21) 128.2(11) yes
Ir(3) C(23) C(24) 68.1(7) yes
Ir(3) C(23) C(27) 72.0(8) yes
Ir(3) C(23) C(28) 125.7(11) yes
C(24) C(23) C(27) 108.3(11) yes
C(24) C(23) C(28) 125.0(13) yes
C(27) C(23) C(28) 126.7(11) yes
Ir(3) C(24) C(23) 72.9(7) yes
Ir(3) C(24) C(25) 71.2(6) yes
Ir(3) C(24) C(29) 126.5(11) yes
C(23) C(24) C(25) 107.2(11) yes
C(23) C(24) C(29) 126.1(11) yes
C(25) C(24) C(29) 126.4(10) yes
Ir(3) C(25) C(24) 69.3(6) yes
Ir(3) C(25) C(26) 72.2(6) yes
Ir(3) C(25) C(30) 123.9(10) yes
C(24) C(25) C(26) 108.3(9) yes
C(24) C(25) C(30) 125.3(11) yes
C(26) C(25) C(30) 126.3(12) yes
Ir(3) C(26) C(25) 68.6(8) yes
Ir(3) C(26) C(27) 71.9(9) yes
Ir(3) C(26) C(31) 131.7(10) yes
C(25) C(26) C(27) 107.2(11) yes
C(25) C(26) C(31) 124.8(10) yes
C(27) C(26) C(31) 127.4(12) yes
Ir(3) C(27) C(23) 69.9(9) yes
Ir(3) C(27) C(26) 70.4(8) yes
Ir(3) C(27) C(32) 127.4(11) yes
C(23) C(27) C(26) 109.0(11) yes
C(23) C(27) C(32) 124.7(12) yes
C(26) C(27) C(32) 126.3(14) yes
Ir(4) C(33) C(34) 71.2(7) yes
Ir(4) C(33) C(37) 69.2(8) yes
Ir(4) C(33) C(38) 133.2(8) yes
C(34) C(33) C(37) 106.3(9) yes
C(34) C(33) C(38) 124.6(9) yes
C(37) C(33) C(38) 128.1(10) yes
Ir(4) C(34) C(33) 69.6(7) yes
Ir(4) C(34) C(35) 69.6(8) yes
Ir(4) C(34) C(39) 128.2(9) yes
C(33) C(34) C(35) 108.0(9) yes
C(33) C(34) C(39) 124.0(10) yes
C(35) C(34) C(39) 128.0(11) yes
Ir(4) C(35) C(34) 73.2(7) yes
Ir(4) C(35) C(36) 69.4(7) yes
Ir(4) C(35) C(40) 127.5(12) yes
C(34) C(35) C(36) 109.0(11) yes
C(34) C(35) C(40) 125.7(11) yes
C(36) C(35) C(40) 125.1(11) yes
Ir(4) C(36) C(35) 71.1(7) yes
Ir(4) C(36) C(37) 71.5(7) yes
Ir(4) C(36) C(41) 125.7(11) yes
C(35) C(36) C(37) 108.0(10) yes
C(35) C(36) C(41) 126.4(11) yes
C(37) C(36) C(41) 125.5(11) yes
Ir(4) C(37) C(33) 71.7(7) yes
Ir(4) C(37) C(36) 70.3(8) yes
Ir(4) C(37) C(42) 127.9(10) yes
C(33) C(37) C(36) 108.6(9) yes
C(33) C(37) C(42) 122.3(11) yes
C(36) C(37) C(42) 128.9(10) yes
Ir(1) N(1) H(1) 106.1 no
Ir(2) N(1) H(1) 106.1 no
S(1) N(1) H(1) 106.1 no
Ir(3) N(2) H(35) 106.3 no
Ir(4) N(2) H(35) 106.3 no
S(2) N(2) H(35) 106.3 no
S(1) C(1) H(2) 109.5 no
S(1) C(1) H(3) 109.6 no
S(1) C(1) H(4) 109.4 no
H(2) C(1) H(3) 109.5 no
H(2) C(1) H(4) 109.5 no
H(3) C(1) H(4) 109.5 no
C(2) C(7) H(5) 109.5 no
C(2) C(7) H(6) 109.5 no
C(2) C(7) H(7) 109.5 no
H(5) C(7) H(6) 109.5 no
H(5) C(7) H(7) 109.5 no
H(6) C(7) H(7) 109.5 no
C(3) C(8) H(8) 109.2 no
C(3) C(8) H(9) 109.7 no
C(3) C(8) H(10) 109.5 no
H(8) C(8) H(9) 109.5 no
H(8) C(8) H(10) 109.5 no
H(9) C(8) H(10) 109.5 no
C(4) C(9) H(11) 109.6 no
C(4) C(9) H(12) 109.5 no
C(4) C(9) H(13) 109.4 no
H(11) C(9) H(12) 109.5 no
H(11) C(9) H(13) 109.5 no
H(12) C(9) H(13) 109.5 no
C(5) C(10) H(14) 109.5 no
C(5) C(10) H(15) 109.6 no
C(5) C(10) H(16) 109.3 no
H(14) C(10) H(15) 109.5 no
H(14) C(10) H(16) 109.5 no
H(15) C(10) H(16) 109.5 no
C(6) C(11) H(17) 109.4 no
C(6) C(11) H(18) 109.5 no
C(6) C(11) H(19) 109.5 no
H(17) C(11) H(18) 109.5 no
H(17) C(11) H(19) 109.5 no
H(18) C(11) H(19) 109.5 no
C(12) C(17) H(20) 109.2 no
C(12) C(17) H(21) 109.6 no
C(12) C(17) H(22) 109.6 no
H(20) C(17) H(21) 109.5 no
H(20) C(17) H(22) 109.5 no
H(21) C(17) H(22) 109.5 no
C(13) C(18) H(23) 109.2 no
C(13) C(18) H(24) 109.8 no
C(13) C(18) H(25) 109.5 no
H(23) C(18) H(24) 109.5 no
H(23) C(18) H(25) 109.5 no
H(24) C(18) H(25) 109.5 no
C(14) C(19) H(26) 109.4 no
C(14) C(19) H(27) 109.4 no
C(14) C(19) H(28) 109.6 no
H(26) C(19) H(27) 109.5 no
H(26) C(19) H(28) 109.5 no
H(27) C(19) H(28) 109.5 no
C(15) C(20) H(29) 108.9 no
C(15) C(20) H(30) 109.7 no
C(15) C(20) H(31) 109.8 no
H(29) C(20) H(30) 109.5 no
H(29) C(20) H(31) 109.5 no
H(30) C(20) H(31) 109.5 no
C(16) C(21) H(32) 109.4 no
C(16) C(21) H(33) 109.5 no
C(16) C(21) H(34) 109.5 no
H(32) C(21) H(33) 109.5 no
H(32) C(21) H(34) 109.5 no
H(33) C(21) H(34) 109.5 no
S(2) C(22) H(36) 109.5 no
S(2) C(22) H(37) 109.5 no
S(2) C(22) H(38) 109.4 no
H(36) C(22) H(37) 109.5 no
H(36) C(22) H(38) 109.5 no
H(37) C(22) H(38) 109.5 no
C(23) C(28) H(39) 109.4 no
C(23) C(28) H(40) 109.5 no
C(23) C(28) H(41) 109.5 no
H(39) C(28) H(40) 109.5 no
H(39) C(28) H(41) 109.5 no
H(40) C(28) H(41) 109.5 no
C(24) C(29) H(42) 109.4 no
C(24) C(29) H(43) 109.5 no
C(24) C(29) H(44) 109.5 no
H(42) C(29) H(43) 109.5 no
H(42) C(29) H(44) 109.5 no
H(43) C(29) H(44) 109.5 no
C(25) C(30) H(45) 109.4 no
C(25) C(30) H(46) 109.4 no
C(25) C(30) H(47) 109.6 no
H(45) C(30) H(46) 109.5 no
H(45) C(30) H(47) 109.5 no
H(46) C(30) H(47) 109.5 no
C(26) C(31) H(48) 109.4 no
C(26) C(31) H(49) 109.4 no
C(26) C(31) H(50) 109.5 no
H(48) C(31) H(49) 109.5 no
H(48) C(31) H(50) 109.5 no
H(49) C(31) H(50) 109.5 no
C(27) C(32) H(51) 109.4 no
C(27) C(32) H(52) 109.6 no
C(27) C(32) H(53) 109.4 no
H(51) C(32) H(52) 109.5 no
H(51) C(32) H(53) 109.5 no
H(52) C(32) H(53) 109.5 no
C(33) C(38) H(54) 109.5 no
C(33) C(38) H(55) 109.4 no
C(33) C(38) H(56) 109.5 no
H(54) C(38) H(55) 109.5 no
H(54) C(38) H(56) 109.5 no
H(55) C(38) H(56) 109.5 no
C(34) C(39) H(57) 109.4 no
C(34) C(39) H(58) 109.3 no
C(34) C(39) H(59) 109.6 no
H(57) C(39) H(58) 109.5 no
H(57) C(39) H(59) 109.5 no
H(58) C(39) H(59) 109.5 no
C(35) C(40) H(60) 109.4 no
C(35) C(40) H(61) 109.5 no
C(35) C(40) H(62) 109.5 no
H(60) C(40) H(61) 109.5 no
H(60) C(40) H(62) 109.5 no
H(61) C(40) H(62) 109.5 no
C(36) C(41) H(63) 109.3 no
C(36) C(41) H(64) 109.6 no
C(36) C(41) H(65) 109.5 no
H(63) C(41) H(64) 109.5 no
H(63) C(41) H(65) 109.5 no
H(64) C(41) H(65) 109.5 no
C(37) C(42) H(66) 109.5 no
C(37) C(42) H(67) 109.5 no
C(37) C(42) H(68) 109.4 no
H(66) C(42) H(67) 109.5 no
H(66) C(42) H(68) 109.5 no
H(67) C(42) H(68) 109.5 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Ir(1) Ir(2) 2.8666(6) yes
Ir(1) Cl(1) 2.405(3) yes
Ir(1) N(1) 2.142(7) yes
Ir(1) C(2) 2.166(11) yes
Ir(1) C(3) 2.198(15) yes
Ir(1) C(4) 2.197(15) yes
Ir(1) C(5) 2.162(12) yes
Ir(1) C(6) 2.124(11) yes
Ir(2) Cl(2) 2.402(4) yes
Ir(2) N(1) 2.153(8) yes
Ir(2) C(12) 2.188(14) yes
Ir(2) C(13) 2.146(14) yes
Ir(2) C(14) 2.133(15) yes
Ir(2) C(15) 2.191(13) yes
Ir(2) C(16) 2.223(13) yes
Ir(3) Ir(4) 2.8729(5) yes
Ir(3) Cl(3) 2.400(3) yes
Ir(3) N(2) 2.128(8) yes
Ir(3) C(23) 2.193(15) yes
Ir(3) C(24) 2.128(12) yes
Ir(3) C(25) 2.153(11) yes
Ir(3) C(26) 2.202(15) yes
Ir(3) C(27) 2.221(16) yes
Ir(4) Cl(4) 2.405(4) yes
Ir(4) N(2) 2.154(8) yes
Ir(4) C(33) 2.204(13) yes
Ir(4) C(34) 2.225(13) yes
Ir(4) C(35) 2.179(13) yes
Ir(4) C(36) 2.156(11) yes
Ir(4) C(37) 2.172(15) yes
S(1) O(1) 1.444(8) yes
S(1) O(2) 1.435(11) yes
S(1) N(1) 1.643(9) yes
S(1) C(1) 1.761(11) yes
S(2) O(3) 1.438(8) yes
S(2) O(4) 1.430(11) yes
S(2) N(2) 1.645(10) yes
S(2) C(22) 1.771(13) yes
C(2) C(3) 1.43(2) yes
C(2) C(6) 1.462(17) yes
C(2) C(7) 1.50(2) yes
C(3) C(4) 1.435(17) yes
C(3) C(8) 1.506(19) yes
C(4) C(5) 1.454(17) yes
C(4) C(9) 1.47(2) yes
C(5) C(6) 1.37(2) yes
C(5) C(10) 1.505(18) yes
C(6) C(11) 1.52(2) yes
C(12) C(13) 1.454(15) yes
C(12) C(16) 1.459(16) yes
C(12) C(17) 1.52(2) yes
C(13) C(14) 1.41(2) yes
C(13) C(18) 1.488(19) yes
C(14) C(15) 1.435(17) yes
C(14) C(19) 1.48(2) yes
C(15) C(16) 1.408(18) yes
C(15) C(20) 1.52(2) yes
C(16) C(21) 1.503(15) yes
C(23) C(24) 1.444(15) yes
C(23) C(27) 1.44(2) yes
C(23) C(28) 1.53(2) yes
C(24) C(25) 1.448(18) yes
C(24) C(29) 1.51(2) yes
C(25) C(26) 1.460(18) yes
C(25) C(30) 1.493(15) yes
C(26) C(27) 1.428(17) yes
C(26) C(31) 1.47(2) yes
C(27) C(32) 1.492(18) yes
C(33) C(34) 1.486(16) yes
C(33) C(37) 1.465(14) yes
C(33) C(38) 1.481(17) yes
C(34) C(35) 1.405(17) yes
C(34) C(39) 1.530(16) yes
C(35) C(36) 1.465(17) yes
C(35) C(40) 1.51(2) yes
C(36) C(37) 1.418(18) yes
C(36) C(41) 1.474(16) yes
C(37) C(42) 1.484(18) yes
N(1) H(1) 0.950 no
N(2) H(35) 0.950 no
C(1) H(2) 0.950 no
C(1) H(3) 0.950 no
C(1) H(4) 0.950 no
C(7) H(5) 0.950 no
C(7) H(6) 0.950 no
C(7) H(7) 0.950 no
C(8) H(8) 0.950 no
C(8) H(9) 0.950 no
C(8) H(10) 0.950 no
C(9) H(11) 0.950 no
C(9) H(12) 0.950 no
C(9) H(13) 0.950 no
C(10) H(14) 0.950 no
C(10) H(15) 0.950 no
C(10) H(16) 0.950 no
C(11) H(17) 0.950 no
C(11) H(18) 0.950 no
C(11) H(19) 0.950 no
C(17) H(20) 0.950 no
C(17) H(21) 0.950 no
C(17) H(22) 0.950 no
C(18) H(23) 0.950 no
C(18) H(24) 0.950 no
C(18) H(25) 0.950 no
C(19) H(26) 0.950 no
C(19) H(27) 0.950 no
C(19) H(28) 0.950 no
C(20) H(29) 0.950 no
C(20) H(30) 0.950 no
C(20) H(31) 0.950 no
C(21) H(32) 0.950 no
C(21) H(33) 0.950 no
C(21) H(34) 0.950 no
C(22) H(36) 0.950 no
C(22) H(37) 0.950 no
C(22) H(38) 0.950 no
C(28) H(39) 0.950 no
C(28) H(40) 0.950 no
C(28) H(41) 0.950 no
C(29) H(42) 0.950 no
C(29) H(43) 0.950 no
C(29) H(44) 0.950 no
C(30) H(45) 0.950 no
C(30) H(46) 0.950 no
C(30) H(47) 0.950 no
C(31) H(48) 0.950 no
C(31) H(49) 0.950 no
C(31) H(50) 0.950 no
C(32) H(51) 0.950 no
C(32) H(52) 0.950 no
C(32) H(53) 0.950 no
C(38) H(54) 0.950 no
C(38) H(55) 0.950 no
C(38) H(56) 0.950 no
C(39) H(57) 0.950 no
C(39) H(58) 0.950 no
C(39) H(59) 0.950 no
C(40) H(60) 0.950 no
C(40) H(61) 0.950 no
C(40) H(62) 0.950 no
C(41) H(63) 0.950 no
C(41) H(64) 0.950 no
C(41) H(65) 0.950 no
C(42) H(66) 0.950 no
C(42) H(67) 0.950 no
C(42) H(68) 0.950 no
