#------------------------------------------------------------------------------
#$Date: 2016-03-21 07:25:48 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178564 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/73/4067396.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_4067396
loop_
_publ_author_name
'Jia, Ai-Quan'
'Han, Ying-Feng'
'Lin, Yue-Jian'
'Jin, Guo-Xin'
_publ_section_title
;
 Syntheses and Reactions of Half-Sandwich Iridium, Rhodium, and Ruthenium
 Metallacycles Containing 4-Pyridyl Dithioether Ligands
;
_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              232
_journal_page_last               240
_journal_paper_doi               10.1021/om900921g
_journal_volume                  29
_journal_year                    2010
_chemical_formula_sum            'C112 H116 Cl16 F12 Ir4 N4 O20 S8'
_chemical_formula_weight         3658.57
_chemical_name_systematic        ?
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.772(6)
_cell_angle_beta                 94.503(6)
_cell_angle_gamma                103.604(6)
_cell_formula_units_Z            1
_cell_length_a                   11.719(5)
_cell_length_b                   14.770(6)
_cell_length_c                   21.002(8)
_cell_measurement_reflns_used    901
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.452
_cell_measurement_theta_min      2.512
_cell_volume                     3478(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0526
_diffrn_reflns_av_sigmaI/netI    0.1606
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            14534
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.44
_diffrn_standards_decay_%        3.44
_exptl_absorpt_coefficient_mu    4.319
_exptl_absorpt_correction_T_max  0.7816
_exptl_absorpt_correction_T_min  0.5635
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.439
_refine_diff_density_min         -0.959
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.838
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     780
_refine_ls_number_reflns         12042
_refine_ls_number_restraints     137
_refine_ls_restrained_S_all      0.847
_refine_ls_R_factor_all          0.1342
_refine_ls_R_factor_gt           0.0599
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0646P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1297
_refine_ls_wR_factor_ref         0.1499
_reflns_number_gt                5429
_reflns_number_total             12042
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om900921g_si_001.cif
_cod_data_source_block           2a(1)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4067396
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 1.05434(4) 1.24664(3) 0.34382(2) 0.05373(18) Uani 1 1 d . . .
Ir2 Ir 0.70767(5) 0.67250(3) 0.22169(3) 0.0633(2) Uani 1 1 d . . .
N1 N 0.9088(9) 1.2596(6) 0.2796(5) 0.056(3) Uani 1 1 d . . .
N2 N 0.3714(9) 1.2459(7) -0.1656(5) 0.059(3) Uani 1 1 d . . .
O1 O 1.0631(7) 1.1392(5) 0.2734(4) 0.057(2) Uani 1 1 d . . .
O2 O 0.9230(7) 1.1454(5) 0.3744(4) 0.059(2) Uani 1 1 d . . .
O3 O 0.7050(7) 0.7771(5) 0.2967(4) 0.061(2) Uani 1 1 d . A .
O4 O 0.8628(7) 0.7643(6) 0.2064(4) 0.061(2) Uani 1 1 d . A .
O5 O 0.2232(11) 0.6728(10) 0.5191(7) 0.168(6) Uani 1 1 d . . .
O6 O 0.3979(15) 0.7091(16) 0.5958(7) 0.244(11) Uani 1 1 d . . .
O7 O 0.4050(16) 0.7620(13) 0.5005(14) 0.307(14) Uani 1 1 d . . .
O8 O 0.761(3) 0.632(2) 0.9689(14) 0.330(14) Uiso 1 1 d . . .
O9 O 0.7773(17) 0.6479(14) 0.8594(10) 0.229(8) Uiso 1 1 d . . .
O10 O 0.6944(17) 0.7623(14) 0.9163(9) 0.217(8) Uiso 1 1 d . . .
S1 S 0.5855(4) 1.2890(3) 0.1608(2) 0.0930(14) Uani 1 1 d . . .
S2 S 0.5825(4) 1.1167(3) -0.0292(2) 0.0913(13) Uani 1 1 d . . .
S3 S 0.3453(4) 0.6920(4) 0.5344(3) 0.1057(16) Uani 1 1 d D . .
S4 S 0.7555(8) 0.6983(6) 0.9135(4) 0.222(4) Uani 1 1 d D . .
F1 F 0.3588(14) 0.5791(12) 0.4353(7) 0.247(7) Uiso 1 1 d D . .
F2 F 0.5071(13) 0.6101(10) 0.5049(7) 0.216(6) Uiso 1 1 d D . .
F3 F 0.3408(17) 0.5262(14) 0.5175(9) 0.334(11) Uiso 1 1 d D . .
F4 F 0.9627(14) 0.6858(14) 0.9499(9) 0.290(9) Uiso 1 1 d D . .
F5 F 0.9442(19) 0.8163(16) 0.9082(13) 0.422(15) Uiso 1 1 d D . .
F6 F 0.8980(15) 0.7832(13) 1.0098(8) 0.279(8) Uiso 1 1 d D . .
C1 C 1.0118(11) 1.0510(10) 0.2667(5) 0.054(3) Uani 1 1 d . A .
C2 C 0.9209(10) 1.0053(8) 0.3007(5) 0.046(3) Uani 1 1 d . . .
C3 C 0.8830(10) 1.0552(9) 0.3514(5) 0.050(3) Uani 1 1 d . . .
C4 C 0.7901(10) 1.0108(8) 0.3887(6) 0.054(3) Uani 1 1 d . . .
C5 C 0.7535(12) 1.0599(9) 0.4411(6) 0.071(4) Uani 1 1 d . . .
H5 H 0.7888 1.1238 0.4536 0.086 Uiso 1 1 calc R . .
C6 C 0.6675(13) 1.0169(12) 0.4744(7) 0.085(5) Uani 1 1 d . . .
H6 H 0.6449 1.0507 0.5098 0.102 Uiso 1 1 calc R . .
C7 C 0.6144(13) 0.9229(11) 0.4550(6) 0.071(4) Uani 1 1 d . . .
H7 H 0.5555 0.8935 0.4779 0.086 Uiso 1 1 calc R . .
C8 C 0.6446(10) 0.8718(9) 0.4041(6) 0.063(4) Uani 1 1 d . . .
H8 H 0.6060 0.8083 0.3919 0.075 Uiso 1 1 calc R . .
C9 C 0.7351(11) 0.9144(9) 0.3689(6) 0.057(3) Uani 1 1 d . A .
C10 C 0.7692(11) 0.8623(8) 0.3113(5) 0.050(3) Uani 1 1 d . . .
C11 C 0.8604(11) 0.9045(8) 0.2799(5) 0.047(3) Uani 1 1 d . A .
C12 C 0.9069(10) 0.8520(8) 0.2313(6) 0.048(3) Uani 1 1 d . . .
C13 C 1.0115(11) 0.8935(9) 0.2032(6) 0.057(3) Uani 1 1 d . A .
C14 C 1.0606(12) 0.8395(9) 0.1587(6) 0.066(4) Uani 1 1 d . . .
H14 H 1.0285 0.7747 0.1488 0.079 Uiso 1 1 calc R A .
C15 C 1.1573(13) 0.8812(10) 0.1287(7) 0.074(4) Uani 1 1 d . A .
H15 H 1.1871 0.8456 0.0972 0.089 Uiso 1 1 calc R . .
C16 C 1.2067(13) 0.9748(11) 0.1465(7) 0.084(5) Uani 1 1 d . . .
H16 H 1.2749 1.0018 0.1292 0.101 Uiso 1 1 calc R A .
C17 C 1.1604(11) 1.0313(9) 0.1891(6) 0.065(4) Uani 1 1 d . A .
H17 H 1.1940 1.0959 0.1983 0.078 Uiso 1 1 calc R . .
C18 C 1.0622(10) 0.9911(8) 0.2185(6) 0.049(3) Uani 1 1 d . . .
C19 C 0.6012(14) 1.2568(10) 0.0771(7) 0.091(5) Uani 1 1 d . . .
H19A H 0.5593 1.2912 0.0514 0.109 Uiso 1 1 calc R . .
H19B H 0.6841 1.2752 0.0709 0.109 Uiso 1 1 calc R . .
C20 C 0.5542(12) 1.1522(9) 0.0534(6) 0.073(4) Uani 1 1 d . . .
H20A H 0.4696 1.1351 0.0557 0.088 Uiso 1 1 calc R . .
H20B H 0.5902 1.1177 0.0819 0.088 Uiso 1 1 calc R . .
C21 C 0.8158(13) 1.2774(8) 0.3071(6) 0.065(4) Uani 1 1 d . . .
H21 H 0.8172 1.2841 0.3518 0.078 Uiso 1 1 calc R . .
C22 C 0.7165(13) 1.2862(9) 0.2693(7) 0.070(4) Uani 1 1 d . . .
H22 H 0.6512 1.2967 0.2888 0.084 Uiso 1 1 calc R . .
C23 C 0.7152(12) 1.2793(8) 0.2043(7) 0.064(4) Uani 1 1 d . . .
C24 C 0.8142(15) 1.2620(10) 0.1786(7) 0.080(4) Uani 1 1 d . . .
H24 H 0.8165 1.2557 0.1341 0.096 Uiso 1 1 calc R . .
C25 C 0.9095(13) 1.2539(9) 0.2181(7) 0.070(4) Uani 1 1 d . . .
H25 H 0.9762 1.2440 0.1998 0.084 Uiso 1 1 calc R . .
C26 C 0.4595(13) 1.2103(9) -0.1810(6) 0.064(4) Uani 1 1 d . . .
H26 H 0.4792 1.2120 -0.2229 0.077 Uiso 1 1 calc R . .
C27 C 0.5235(12) 1.1718(10) -0.1427(7) 0.075(4) Uani 1 1 d . . .
H27 H 0.5845 1.1476 -0.1578 0.090 Uiso 1 1 calc R . .
C28 C 0.4968(11) 1.1685(8) -0.0781(7) 0.061(3) Uani 1 1 d . . .
C29 C 0.4044(12) 1.2047(9) -0.0587(7) 0.070(4) Uani 1 1 d . . .
H29 H 0.3836 1.2041 -0.0169 0.084 Uiso 1 1 calc R . .
C30 C 0.3435(11) 1.2422(8) -0.1040(7) 0.063(4) Uani 1 1 d . . .
H30 H 0.2804 1.2659 -0.0915 0.075 Uiso 1 1 calc R . .
C31 C 1.1754(13) 1.3826(9) 0.3476(7) 0.069(4) Uani 1 1 d . . .
C32 C 1.1071(11) 1.3846(11) 0.4005(7) 0.073(4) Uani 1 1 d . . .
C33 C 1.1270(14) 1.3174(13) 0.4388(8) 0.087(5) Uani 1 1 d . . .
C34 C 1.2100(14) 1.2716(10) 0.4088(8) 0.077(4) Uani 1 1 d . . .
C35 C 1.2404(11) 1.3124(11) 0.3510(8) 0.076(4) Uani 1 1 d . . .
C36 C 1.1783(13) 1.4435(9) 0.2957(7) 0.093(5) Uani 1 1 d . . .
H36A H 1.0990 1.4439 0.2804 0.140 Uiso 1 1 calc R . .
H36B H 1.2154 1.4189 0.2605 0.140 Uiso 1 1 calc R . .
H36C H 1.2223 1.5067 0.3130 0.140 Uiso 1 1 calc R . .
C37 C 1.0257(14) 1.4526(11) 0.4138(8) 0.110(6) Uani 1 1 d . . .
H37A H 0.9712 1.4291 0.4431 0.165 Uiso 1 1 calc R . .
H37B H 0.9826 1.4564 0.3738 0.165 Uiso 1 1 calc R . .
H37C H 1.0730 1.5141 0.4326 0.165 Uiso 1 1 calc R . .
C38 C 1.0702(16) 1.2990(14) 0.5002(7) 0.158(9) Uani 1 1 d . . .
H38A H 1.1162 1.3421 0.5366 0.237 Uiso 1 1 calc R . .
H38B H 1.0670 1.2354 0.5068 0.237 Uiso 1 1 calc R . .
H38C H 0.9915 1.3078 0.4960 0.237 Uiso 1 1 calc R . .
C39 C 1.2664(16) 1.2046(13) 0.4378(10) 0.172(10) Uani 1 1 d . . .
H39A H 1.3346 1.2391 0.4670 0.258 Uiso 1 1 calc R . .
H39B H 1.2898 1.1643 0.4042 0.258 Uiso 1 1 calc R . .
H39C H 1.2111 1.1669 0.4611 0.258 Uiso 1 1 calc R . .
C40 C 1.3254(13) 1.2906(11) 0.3070(8) 0.107(6) Uani 1 1 d . . .
H40A H 1.2898 1.2804 0.2631 0.160 Uiso 1 1 calc R . .
H40B H 1.3475 1.2346 0.3161 0.160 Uiso 1 1 calc R . .
H40C H 1.3944 1.3423 0.3132 0.160 Uiso 1 1 calc R . .
C41 C 0.6099(10) 0.5396(5) 0.1649(5) 0.094(15) Uani 0.54(2) 1 d PGU A 1
C42 C 0.7323(10) 0.5430(5) 0.1670(6) 0.082(10) Uani 0.54(2) 1 d PGU A 1
C43 C 0.7784(10) 0.5523(5) 0.2328(7) 0.054(8) Uani 0.54(2) 1 d PGU A 1
C44 C 0.6845(14) 0.5547(5) 0.2714(4) 0.063(8) Uani 0.54(2) 1 d PGU A 1
C45 C 0.5804(10) 0.5469(5) 0.2294(6) 0.083(11) Uani 0.54(2) 1 d PGU A 1
C46 C 0.5259(18) 0.5301(9) 0.1047(9) 0.115(12) Uani 0.54(2) 1 d PGU A 1
H46A H 0.5701 0.5486 0.0699 0.172 Uiso 0.54(2) 1 calc PR A 1
H46B H 0.4729 0.5699 0.1128 0.172 Uiso 0.54(2) 1 calc PR A 1
H46C H 0.4813 0.4656 0.0930 0.172 Uiso 0.54(2) 1 calc PR A 1
C47 C 0.8012(19) 0.5376(9) 0.1094(10) 0.132(14) Uani 0.54(2) 1 d PGU A 1
H47A H 0.8836 0.5483 0.1242 0.198 Uiso 0.54(2) 1 calc PR A 1
H47B H 0.7903 0.5849 0.0840 0.198 Uiso 0.54(2) 1 calc PR A 1
H47C H 0.7736 0.4763 0.0836 0.198 Uiso 0.54(2) 1 calc PR A 1
C48 C 0.9050(14) 0.5586(9) 0.2575(13) 0.111(12) Uani 0.54(2) 1 d PGU A 1
H48A H 0.9134 0.5656 0.3038 0.167 Uiso 0.54(2) 1 calc PR A 1
H48B H 0.9560 0.6120 0.2442 0.167 Uiso 0.54(2) 1 calc PR A 1
H48C H 0.9262 0.5021 0.2400 0.167 Uiso 0.54(2) 1 calc PR A 1
C49 C 0.694(3) 0.5639(9) 0.3442(6) 0.130(14) Uani 0.54(2) 1 d PGU A 1
H49A H 0.6299 0.5182 0.3564 0.196 Uiso 0.54(2) 1 calc PR A 1
H49B H 0.6898 0.6262 0.3623 0.196 Uiso 0.54(2) 1 calc PR A 1
H49C H 0.7677 0.5532 0.3602 0.196 Uiso 0.54(2) 1 calc PR A 1
C50 C 0.4595(15) 0.5463(9) 0.2498(12) 0.123(13) Uani 0.54(2) 1 d PGU A 1
H50A H 0.4164 0.4825 0.2500 0.185 Uiso 0.54(2) 1 calc PR A 1
H50B H 0.4175 0.5742 0.2199 0.185 Uiso 0.54(2) 1 calc PR A 1
H50C H 0.4678 0.5819 0.2924 0.185 Uiso 0.54(2) 1 calc PR A 1
C41' C 0.6345(11) 0.5359(5) 0.1580(5) 0.070(13) Uani 0.46(2) 1 d PGU A 2
C42' C 0.7482(9) 0.5433(5) 0.1891(6) 0.100(15) Uani 0.46(2) 1 d PGU A 2
C43' C 0.7422(12) 0.5556(5) 0.2565(6) 0.073(12) Uani 0.46(2) 1 d PGU A 2
C44' C 0.6248(14) 0.5557(5) 0.2670(5) 0.072(11) Uani 0.46(2) 1 d PGU A 2
C45' C 0.5582(9) 0.5436(5) 0.2061(7) 0.084(12) Uani 0.46(2) 1 d PGU A 2
C46' C 0.601(2) 0.5222(9) 0.0864(6) 0.102(13) Uani 0.46(2) 1 d PGU A 2
H46D H 0.5444 0.4625 0.0728 0.153 Uiso 0.46(2) 1 calc PR A 2
H46E H 0.6696 0.5234 0.0644 0.153 Uiso 0.46(2) 1 calc PR A 2
H46F H 0.5660 0.5719 0.0759 0.153 Uiso 0.46(2) 1 calc PR A 2
C47' C 0.8564(14) 0.5389(9) 0.1564(12) 0.136(17) Uani 0.46(2) 1 d PGU A 2
H47D H 0.9141 0.5246 0.1858 0.204 Uiso 0.46(2) 1 calc PR A 2
H47E H 0.8887 0.5987 0.1434 0.204 Uiso 0.46(2) 1 calc PR A 2
H47F H 0.8357 0.4907 0.1190 0.204 Uiso 0.46(2) 1 calc PR A 2
C48' C 0.8430(19) 0.5666(9) 0.3079(10) 0.20(3) Uani 0.46(2) 1 d PGU A 2
H48D H 0.8661 0.5082 0.3063 0.307 Uiso 0.46(2) 1 calc PR A 2
H48E H 0.8188 0.5832 0.3496 0.307 Uiso 0.46(2) 1 calc PR A 2
H48F H 0.9087 0.6154 0.3007 0.307 Uiso 0.46(2) 1 calc PR A 2
C49' C 0.579(2) 0.5669(9) 0.3315(8) 0.153(18) Uani 0.46(2) 1 d PGU A 2
H49D H 0.5259 0.6075 0.3312 0.229 Uiso 0.46(2) 1 calc PR A 2
H49E H 0.6438 0.5941 0.3646 0.229 Uiso 0.46(2) 1 calc PR A 2
H49F H 0.5376 0.5063 0.3400 0.229 Uiso 0.46(2) 1 calc PR A 2
C50' C 0.4291(12) 0.5395(10) 0.1946(13) 0.17(2) Uani 0.46(2) 1 d PGU A 2
H50D H 0.4163 0.5761 0.1615 0.253 Uiso 0.46(2) 1 calc PR A 2
H50E H 0.4030 0.5646 0.2339 0.253 Uiso 0.46(2) 1 calc PR A 2
H50F H 0.3853 0.4752 0.1810 0.253 Uiso 0.46(2) 1 calc PR A 2
C51 C 0.3957(19) 0.6007(15) 0.4949(11) 0.36(2) Uiso 1 1 d D . .
C52 C 0.9026(19) 0.7503(17) 0.9469(11) 0.44(3) Uiso 1 1 d D . .
C53 C 0.879(2) -0.0011(18) 0.0820(11) 0.216(13) Uani 1 1 d . . .
H53A H 0.9571 0.0411 0.0957 0.259 Uiso 1 1 calc R . .
H53B H 0.8878 -0.0654 0.0756 0.259 Uiso 1 1 calc R . .
Cl1 Cl 0.7823(6) 0.0134(3) 0.1422(3) 0.146(2) Uani 1 1 d . . .
Cl2 Cl 0.8223(8) 0.0235(7) 0.0139(4) 0.250(4) Uani 1 1 d . . .
C54 C 0.509(3) 0.066(2) 0.3218(14) 0.231(14) Uani 1 1 d . . .
H54A H 0.5635 0.0551 0.3554 0.278 Uiso 1 1 calc R . .
H54B H 0.5050 0.1312 0.3313 0.278 Uiso 1 1 calc R . .
Cl3 Cl 0.5618(12) 0.0497(6) 0.2518(5) 0.347(8) Uani 1 1 d . . .
Cl4 Cl 0.3776(10) -0.0027(9) 0.3239(6) 0.314(6) Uani 1 1 d . . .
C55 C 0.155(3) 0.5492(16) 0.0846(10) 0.315(19) Uiso 1 1 d D . .
H55A H 0.2009 0.5023 0.0816 0.378 Uiso 1 1 calc R . .
H55B H 0.0718 0.5178 0.0751 0.378 Uiso 1 1 calc R . .
Cl5 Cl 0.1959(18) 0.6269(7) 0.0356(5) 0.481(12) Uani 1 1 d D . .
Cl6 Cl 0.1857(9) 0.6204(8) 0.1612(5) 0.298(5) Uani 1 1 d D . .
C56 C 0.196(3) 0.776(3) 0.3722(17) 0.288(17) Uiso 1 1 d . . .
H56A H 0.1730 0.7266 0.3979 0.346 Uiso 1 1 calc R . .
H56B H 0.2624 0.8224 0.3974 0.346 Uiso 1 1 calc R . .
Cl7 Cl 0.2493(17) 0.7279(9) 0.3073(7) 0.437(9) Uani 1 1 d . . .
Cl8 Cl 0.0885(10) 0.8278(11) 0.3701(6) 0.398(9) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Ir1 O2 84.9(3) . .
O1 Ir1 C34 105.8(5) . .
O2 Ir1 C34 108.4(5) . .
O1 Ir1 C33 143.6(6) . .
O2 Ir1 C33 95.2(5) . .
C34 Ir1 C33 39.8(5) . .
O1 Ir1 C32 156.7(5) . .
O2 Ir1 C32 118.1(5) . .
C34 Ir1 C32 65.2(6) . .
C33 Ir1 C32 38.5(5) . .
O1 Ir1 N1 84.3(4) . .
O2 Ir1 N1 82.6(4) . .
C34 Ir1 N1 165.4(5) . .
C33 Ir1 N1 131.9(6) . .
C32 Ir1 N1 101.5(5) . .
O1 Ir1 C35 93.5(5) . .
O2 Ir1 C35 146.4(5) . .
C34 Ir1 C35 39.9(5) . .
C33 Ir1 C35 66.8(6) . .
C32 Ir1 C35 65.5(5) . .
N1 Ir1 C35 130.7(6) . .
O1 Ir1 C31 118.4(4) . .
O2 Ir1 C31 156.6(4) . .
C34 Ir1 C31 65.2(6) . .
C33 Ir1 C31 65.1(6) . .
C32 Ir1 C31 38.5(5) . .
N1 Ir1 C31 100.9(5) . .
C35 Ir1 C31 38.8(5) . .
O3 Ir2 O4 84.2(3) . .
O3 Ir2 C43' 110.9(4) . .
O4 Ir2 C43' 110.9(5) . .
O3 Ir2 N2 83.6(4) . 2_675
O4 Ir2 N2 83.2(4) . 2_675
C43' Ir2 N2 160.2(4) . 2_675
O3 Ir2 C42' 149.3(4) . .
O4 Ir2 C42' 99.0(3) . .
C43' Ir2 C42' 39.38(16) . .
N2 Ir2 C42' 127.1(5) 2_675 .
O3 Ir2 C44 100.0(3) . .
O4 Ir2 C44 129.2(5) . .
C43' Ir2 C44 20.97(9) . .
N2 Ir2 C44 147.6(5) 2_675 .
C42' Ir2 C44 54.4(2) . .
O3 Ir2 C45 109.9(4) . .
O4 Ir2 C45 161.8(3) . .
C43' Ir2 C45 54.0(2) . .
N2 Ir2 C45 109.2(4) 2_675 .
C42' Ir2 C45 62.9(2) . .
C44 Ir2 C45 39.08(16) . .
O3 Ir2 C44' 96.5(3) . .
O4 Ir2 C44' 147.8(5) . .
C43' Ir2 C44' 38.97(16) . .
N2 Ir2 C44' 129.0(5) 2_675 .
C42' Ir2 C44' 64.8(2) . .
C44 Ir2 C44' 18.92(8) . .
C45 Ir2 C44' 23.94(10) . .
O3 Ir2 C43 124.0(4) . .
O4 Ir2 C43 97.9(4) . .
C43' Ir2 C43 18.39(8) . .
N2 Ir2 C43 152.4(5) 2_675 .
C42' Ir2 C43 25.32(11) . .
C44 Ir2 C43 38.72(16) . .
C45 Ir2 C43 64.9(2) . .
C44' Ir2 C43 55.2(2) . .
O3 Ir2 C41 145.4(4) . .
O4 Ir2 C41 130.0(4) . .
C43' Ir2 C41 66.4(2) . .
N2 Ir2 C41 93.9(4) 2_675 .
C42' Ir2 C41 45.28(17) . .
C44 Ir2 C41 64.8(2) . .
C45 Ir2 C41 38.68(16) . .
C44' Ir2 C41 58.7(2) . .
C43 Ir2 C41 64.2(2) . .
O3 Ir2 C42 162.1(4) . .
O4 Ir2 C42 98.6(3) . .
C43' Ir2 C42 51.5(2) . .
N2 Ir2 C42 114.3(5) 2_675 .
C42' Ir2 C42 12.82(6) . .
C44 Ir2 C42 64.5(2) . .
C45 Ir2 C42 64.4(2) . .
C44' Ir2 C42 71.7(2) . .
C43 Ir2 C42 38.14(15) . .
C41 Ir2 C42 38.12(15) . .
O3 Ir2 C41' 154.1(4) . .
O4 Ir2 C41' 121.7(4) . .
C43' Ir2 C41' 64.3(2) . .
N2 Ir2 C41' 96.6(4) 2_675 .
C42' Ir2 C41' 38.05(15) . .
C44 Ir2 C41' 66.3(2) . .
C45 Ir2 C41' 45.47(18) . .
C44' Ir2 C41' 63.2(2) . .
C43 Ir2 C41' 59.2(2) . .
C41 Ir2 C41' 9.0 . .
C42 Ir2 C41' 29.66(12) . .
C25 N1 C21 120.0(12) . .
C25 N1 Ir1 123.5(10) . .
C21 N1 Ir1 116.5(9) . .
C26 N2 C30 115.8(11) . .
C26 N2 Ir2 125.0(9) . 2_675
C30 N2 Ir2 118.3(9) . 2_675
C1 O1 Ir1 129.3(7) . .
C3 O2 Ir1 129.5(7) . .
C10 O3 Ir2 130.3(8) . .
C12 O4 Ir2 129.5(8) . .
C23 S1 C19 105.9(8) . .
C28 S2 C20 105.7(6) . .
O6 S3 O5 122.9(10) . .
O6 S3 O7 108.6(14) . .
O5 S3 O7 111.2(12) . .
O6 S3 C51 106.0(12) . .
O5 S3 C51 108.8(10) . .
O7 S3 C51 95.7(13) . .
O10 S4 O9 126.4(15) . .
O10 S4 O8 122.8(16) . .
O9 S4 O8 104.8(14) . .
O10 S4 C52 109.9(13) . .
O9 S4 C52 98.4(13) . .
O8 S4 C52 82.6(13) . .
O1 C1 C2 128.4(11) . .
O1 C1 C18 113.3(10) . .
C2 C1 C18 118.2(12) . .
C3 C2 C1 120.5(11) . .
C3 C2 C11 118.8(10) . .
C1 C2 C11 120.6(10) . .
O2 C3 C2 126.9(11) . .
O2 C3 C4 110.6(10) . .
C2 C3 C4 122.6(11) . .
C5 C4 C9 119.2(11) . .
C5 C4 C3 123.1(12) . .
C9 C4 C3 117.7(11) . .
C6 C5 C4 121.6(13) . .
C5 C6 C7 118.9(13) . .
C8 C7 C6 122.3(13) . .
C7 C8 C9 120.0(13) . .
C4 C9 C8 117.9(12) . .
C4 C9 C10 119.8(11) . .
C8 C9 C10 122.2(12) . .
O3 C10 C11 126.9(11) . .
O3 C10 C9 112.3(11) . .
C11 C10 C9 120.8(11) . .
C10 C11 C12 121.6(11) . .
C10 C11 C2 120.0(10) . .
C12 C11 C2 118.1(10) . .
O4 C12 C11 125.9(11) . .
O4 C12 C13 112.1(11) . .
C11 C12 C13 122.0(11) . .
C14 C13 C18 118.9(12) . .
C14 C13 C12 121.3(12) . .
C18 C13 C12 119.7(11) . .
C13 C14 C15 121.0(12) . .
C16 C15 C14 118.5(12) . .
C15 C16 C17 122.7(13) . .
C16 C17 C18 119.5(12) . .
C17 C18 C13 119.4(11) . .
C17 C18 C1 120.5(11) . .
C13 C18 C1 120.1(11) . .
C20 C19 S1 112.7(10) . .
C19 C20 S2 113.2(10) . .
N1 C21 C22 120.7(13) . .
C23 C22 C21 120.0(14) . .
C22 C23 C24 116.8(13) . .
C22 C23 S1 116.7(12) . .
C24 C23 S1 126.5(12) . .
C25 C24 C23 120.7(13) . .
N1 C25 C24 121.7(14) . .
N2 C26 C27 126.5(13) . .
C26 C27 C28 118.5(13) . .
C29 C28 C27 118.1(12) . .
C29 C28 S2 124.7(11) . .
C27 C28 S2 117.3(11) . .
C28 C29 C30 117.6(12) . .
N2 C30 C29 123.5(12) . .
C32 C31 C35 109.2(14) . .
C32 C31 C36 125.7(15) . .
C35 C31 C36 125.0(14) . .
C32 C31 Ir1 70.2(8) . .
C35 C31 Ir1 70.5(8) . .
C36 C31 Ir1 125.0(10) . .
C33 C32 C31 109.5(14) . .
C33 C32 C37 126.1(16) . .
C31 C32 C37 124.5(16) . .
C33 C32 Ir1 70.4(9) . .
C31 C32 Ir1 71.3(7) . .
C37 C32 Ir1 125.6(9) . .
C32 C33 C34 106.9(14) . .
C32 C33 C38 125.1(19) . .
C34 C33 C38 128.0(18) . .
C32 C33 Ir1 71.1(8) . .
C34 C33 Ir1 69.5(8) . .
C38 C33 Ir1 124.6(10) . .
C33 C34 C35 108.6(14) . .
C33 C34 C39 124.6(18) . .
C35 C34 C39 126.3(17) . .
C33 C34 Ir1 70.7(8) . .
C35 C34 Ir1 71.3(8) . .
C39 C34 Ir1 130.4(11) . .
C31 C35 C34 105.7(13) . .
C31 C35 C40 126.6(16) . .
C34 C35 C40 127.6(16) . .
C31 C35 Ir1 70.8(7) . .
C34 C35 Ir1 68.7(8) . .
C40 C35 Ir1 127.6(10) . .
C42 C41 C45 108.0 . .
C42 C41 C46 126.0 . .
C45 C41 C46 126.0 . .
C42 C41 Ir2 71.8(3) . .
C45 C41 Ir2 69.2(3) . .
C46 C41 Ir2 124.6(3) . .
C41 C42 C43 108.0 . .
C41 C42 C47 126.0 . .
C43 C42 C47 126.0 . .
C41 C42 Ir2 70.1(3) . .
C43 C42 Ir2 70.0(3) . .
C47 C42 Ir2 125.5(3) . .
C42 C43 C44 108.0 . .
C42 C43 C48 126.0 . .
C44 C43 C48 126.0 . .
C42 C43 Ir2 71.9(3) . .
C44 C43 Ir2 69.2(3) . .
C48 C43 Ir2 124.5(3) . .
C43 C44 C45 108.0 . .
C43 C44 C49 126.0 . .
C45 C44 C49 126.0 . .
C43 C44 Ir2 72.1(3) . .
C45 C44 Ir2 70.5(3) . .
C49 C44 Ir2 123.0(3) . .
C41 C45 C44 108.0 . .
C41 C45 C50 126.0 . .
C44 C45 C50 126.0 . .
C41 C45 Ir2 72.2(3) . .
C44 C45 Ir2 70.4(3) . .
C50 C45 Ir2 123.1(3) . .
C45' C41' C42' 108.0 . .
C45' C41' C46' 126.0 . .
C42' C41' C46' 126.0 . .
C45' C41' Ir2 72.3(3) . .
C42' C41' Ir2 67.3(3) . .
C46' C41' Ir2 125.9(3) . .
C43' C42' C41' 108.0 . .
C43' C42' C47' 126.0 . .
C41' C42' C47' 126.0 . .
C43' C42' Ir2 68.9(3) . .
C41' C42' Ir2 74.7(3) . .
C47' C42' Ir2 122.1(3) . .
C44' C43' C42' 108.0 . .
C44' C43' C48' 126.0 . .
C42' C43' C48' 126.0 . .
C44' C43' Ir2 73.4(3) . .
C42' C43' Ir2 71.7(3) . .
C48' C43' Ir2 120.6(3) . .
C43' C44' C45' 108.0 . .
C43' C44' C49' 126.0 . .
C45' C44' C49' 126.0 . .
C43' C44' Ir2 67.6(3) . .
C45' C44' Ir2 74.3(3) . .
C49' C44' Ir2 123.6(3) . .
C41' C45' C44' 108.0 . .
C41' C45' C50' 126.0 . .
C44' C45' C50' 126.0 . .
C41' C45' Ir2 70.6(3) . .
C44' C45' Ir2 68.1(3) . .
C50' C45' Ir2 126.8(3) . .
F1 C51 F2 111.6(17) . .
F1 C51 F3 101.8(17) . .
F2 C51 F3 109.2(18) . .
F1 C51 S3 114.0(17) . .
F2 C51 S3 114.9(16) . .
F3 C51 S3 104.2(17) . .
F4 C52 F6 104(2) . .
F4 C52 F5 115(2) . .
F6 C52 F5 117(2) . .
F4 C52 S4 110.8(17) . .
F6 C52 S4 106.1(15) . .
F5 C52 S4 104.5(15) . .
Cl2 C53 Cl1 108.1(16) . .
Cl4 C54 Cl3 113.9(16) . .
Cl5 C55 Cl6 102.4(13) . .
Cl8 C56 Cl7 126(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1 O1 2.045(7) .
Ir1 O2 2.085(7) .
Ir1 C34 2.117(13) .
Ir1 C33 2.132(15) .
Ir1 C32 2.141(13) .
Ir1 N1 2.150(10) .
Ir1 C35 2.152(13) .
Ir1 C31 2.157(13) .
Ir2 O3 2.059(7) .
Ir2 O4 2.073(8) .
Ir2 C43' 2.075(7) .
Ir2 N2 2.106(10) 2_675
Ir2 C42' 2.112(7) .
Ir2 C44 2.123(8) .
Ir2 C45 2.124(8) .
Ir2 C44' 2.150(8) .
Ir2 C43 2.161(8) .
Ir2 C41 2.163(8) .
Ir2 C42 2.186(8) .
Ir2 C41' 2.207(8) .
N1 C25 1.284(14) .
N1 C21 1.335(14) .
N2 C26 1.306(15) .
N2 C30 1.365(14) .
N2 Ir2 2.106(10) 2_675
O1 C1 1.283(14) .
O2 C3 1.313(12) .
O3 C10 1.288(12) .
O4 C12 1.295(12) .
O5 S3 1.394(12) .
O6 S3 1.348(14) .
O7 S3 1.416(15) .
O8 S4 1.63(3) .
O9 S4 1.348(19) .
O10 S4 1.311(18) .
S1 C23 1.755(14) .
S1 C19 1.794(15) .
S2 C28 1.750(13) .
S2 C20 1.823(13) .
S3 C51 1.733(17) .
S4 C52 1.76(2) .
F1 C51 1.263(18) .
F2 C51 1.277(18) .
F3 C51 1.307(19) .
F4 C52 1.317(19) .
F5 C52 1.378(19) .
F6 C52 1.353(19) .
C1 C2 1.420(15) .
C1 C18 1.501(15) .
C2 C3 1.375(15) .
C2 C11 1.480(14) .
C3 C4 1.472(15) .
C4 C5 1.387(15) .
C4 C9 1.408(15) .
C5 C6 1.354(17) .
C6 C7 1.373(18) .
C7 C8 1.343(16) .
C8 C9 1.415(15) .
C9 C10 1.478(16) .
C10 C11 1.369(15) .
C11 C12 1.417(15) .
C12 C13 1.444(15) .
C13 C14 1.393(15) .
C13 C18 1.405(15) .
C14 C15 1.395(17) .
C15 C16 1.355(17) .
C16 C17 1.369(16) .
C17 C18 1.395(15) .
C19 C20 1.511(16) .
C21 C22 1.399(16) .
C22 C23 1.355(16) .
C23 C24 1.379(17) .
C24 C25 1.377(17) .
C26 C27 1.328(16) .
C27 C28 1.419(17) .
C28 C29 1.382(16) .
C29 C30 1.393(16) .
C31 C32 1.419(18) .
C31 C35 1.430(18) .
C31 C36 1.502(18) .
C32 C33 1.41(2) .
C32 C37 1.553(18) .
C33 C34 1.45(2) .
C33 C38 1.53(2) .
C34 C35 1.46(2) .
C34 C39 1.483(19) .
C35 C40 1.471(18) .
C41 C42 1.420(5) .
C41 C45 1.420(5) .
C41 C46 1.510(5) .
C42 C43 1.420(5) .
C42 C47 1.510(5) .
C43 C44 1.420(5) .
C43 C48 1.510(5) .
C44 C45 1.421(5) .
C44 C49 1.510(5) .
C45 C50 1.510(5) .
C41' C45' 1.411(5) .
C41' C42' 1.411(5) .
C41' C46' 1.500(5) .
C42' C43' 1.411(5) .
C42' C47' 1.500(5) .
C43' C44' 1.411(5) .
C43' C48' 1.500(5) .
C44' C45' 1.411(5) .
C44' C49' 1.500(5) .
C45' C50' 1.500(5) .
C53 Cl2 1.65(2) .
C53 Cl1 1.79(3) .
C54 Cl4 1.64(3) .
C54 Cl3 1.65(3) .
C55 Cl5 1.655(18) .
C55 Cl6 1.759(18) .
C56 Cl8 1.61(3) .
C56 Cl7 1.69(3) .
