# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_cxy88_p-1
_database_code_depnum_ccdc_archive 'CCDC 1883928'
loop_
_audit_author_name
_audit_author_address
'CHI LUN LEE'
;the University of Hong Kong
Hong Kong
;
_audit_update_record             
;
2018-12-08 deposited with the CCDC.	2019-02-21 downloaded from the CCDC.
;
_audit_creation_date             2014-05-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C50 H54 Cl2 Ir N2 O2, 2.41(C H Cl3)'
_chemical_formula_sum            'C52.41 H56.41 Cl9.23 Ir N2 O2'
_chemical_formula_weight         1265.58
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   24.7754(14)
_cell_length_b                   14.4960(8)
_cell_length_c                   16.5663(9)
_cell_angle_alpha                90
_cell_angle_beta                 98.226(2)
_cell_angle_gamma                90
_cell_volume                     5888.5(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9945
_cell_measurement_temperature    100
_cell_measurement_theta_max      66.64
_cell_measurement_theta_min      3.54
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.537
_exptl_absorpt_correction_T_max  0.77
_exptl_absorpt_correction_T_min  0.58
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'dark black'
_exptl_crystal_colour_lustre     ?
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2539
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0983
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_Laue_measured_fraction_full 0.946
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            83040
_diffrn_reflns_point_group_measured_fraction_full 0.946
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         67.241
_diffrn_reflns_theta_min         1.802
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9487
_reflns_number_total             10085
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         2.168
_refine_diff_density_min         -0.988
_refine_diff_density_rms         0.164
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     635
_refine_ls_number_reflns         10085
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0468
_refine_ls_restrained_S_all      1.138
_refine_ls_shift/su_max          0.094
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0379P)²+47.8853P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1259
_refine_ls_wR_factor_ref         0.1274
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl10-C53 = Cl11-C53 = Cl9-C53
 1.76 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C53) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(Cl10)=Sof(Cl9)=Sof(Cl11)=Sof(C53)=Sof(H53)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C52(H52), C51(H51), C53(H53)
5.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C9(H9), C25(H25), C30(H30), C28(H28), C32(H32), C22(H22), C21(H21),
 C26(H26), C5(H5), C3(H3), C10(H10), C14(H14), C13(H13), C23(H23), C12(H12),
 C15(H15), C20(H20)
5.c Idealised Me refined as rotating group:
 C41(H41A,H41B,H41C), C40(H40A,H40B,H40C), C42(H42A,H42B,H42C), C49(H49A,H49B,
 H49C), C45(H45A,H45B,H45C), C44(H44A,H44B,H44C), C46(H46A,H46B,H46C), C37(H37A,
 H37B,H37C), C38(H38A,H38B,H38C), C50(H50A,H50B,H50C), C36(H36A,H36B,H36C),
 C48(H48A,H48B,H48C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.23068(2) 0.67605(2) 0.15645(2) 0.01207(10) Uani 1 1 d . . . . .
Cl2 Cl 0.28786(5) 0.68916(9) 0.28061(8) 0.0176(3) Uani 1 1 d . . . . .
Cl1 Cl 0.17235(5) 0.65283(9) 0.03426(8) 0.0173(3) Uani 1 1 d . . . . .
O2 O 0.19489(14) 0.5663(2) 0.1992(2) 0.0145(8) Uani 1 1 d . . . . .
N1 N 0.26839(18) 0.7776(3) 0.1047(3) 0.0130(9) Uani 1 1 d . . . . .
N2 N 0.17605(17) 0.7575(3) 0.2005(3) 0.0124(9) Uani 1 1 d . . . . .
C39 C 0.5127(2) 0.6670(5) 0.1427(4) 0.0291(15) Uani 1 1 d . . . . .
C41 C 0.5397(3) 0.6387(5) 0.2281(5) 0.0369(17) Uani 1 1 d . . . . .
H41A H 0.5790 0.6508 0.2335 0.055 Uiso 1 1 calc GR . . . .
H41B H 0.5336 0.5727 0.2362 0.055 Uiso 1 1 calc GR . . . .
H41C H 0.5238 0.6743 0.2691 0.055 Uiso 1 1 calc GR . . . .
C40 C 0.5259(3) 0.7684(6) 0.1306(5) 0.0410(18) Uani 1 1 d . . . . .
H40A H 0.5092 0.8061 0.1693 0.062 Uiso 1 1 calc GR . . . .
H40B H 0.5115 0.7870 0.0748 0.062 Uiso 1 1 calc GR . . . .
H40C H 0.5655 0.7772 0.1399 0.062 Uiso 1 1 calc GR . . . .
C42 C 0.5359(3) 0.6089(6) 0.0782(5) 0.0417(18) Uani 1 1 d . . . . .
H42A H 0.5756 0.6163 0.0847 0.063 Uiso 1 1 calc GR . . . .
H42B H 0.5199 0.6296 0.0236 0.063 Uiso 1 1 calc GR . . . .
H42C H 0.5269 0.5438 0.0851 0.063 Uiso 1 1 calc GR . . . .
O1 O 0.28575(14) 0.5886(3) 0.1216(2) 0.0163(8) Uani 1 1 d . . . . .
C34 C 0.1416(2) 0.5583(4) 0.1950(3) 0.0137(11) Uani 1 1 d . . . . .
C16 C 0.1668(2) 0.9658(4) 0.0466(3) 0.0165(11) Uani 1 1 d . . . . .
C19 C 0.2334(2) 0.9975(4) 0.2246(3) 0.0180(11) Uani 1 1 d . . . . .
C18 C 0.2107(2) 0.9140(4) 0.1863(3) 0.0135(11) Uani 1 1 d . . . . .
C8 C 0.2353(2) 0.8456(4) 0.0582(3) 0.0149(11) Uani 1 1 d . . . . .
C7 C 0.3204(2) 0.7760(4) 0.0991(3) 0.0178(11) Uani 1 1 d . . . . .
H7 H 0.3352 0.8298 0.0781 0.021 Uiso 1 1 calc R . . . .
C9 C 0.2328(2) 0.8434(4) -0.0273(4) 0.0191(12) Uani 1 1 d . . . . .
H9 H 0.2563 0.8034 -0.0516 0.023 Uiso 1 1 calc R . . . .
C25 C 0.2146(2) 0.9374(4) 0.3562(3) 0.0185(12) Uani 1 1 d . . . . .
H25 H 0.2145 0.9455 0.4131 0.022 Uiso 1 1 calc R . . . .
C29 C 0.1072(2) 0.6365(4) 0.1992(3) 0.0143(11) Uani 1 1 d . . . . .
C31 C 0.0270(2) 0.5384(4) 0.1934(3) 0.0171(11) Uani 1 1 d . . . . .
C1 C 0.3380(2) 0.6093(4) 0.1278(3) 0.0167(11) Uani 1 1 d . . . . .
C30 C 0.0505(2) 0.6243(4) 0.2004(3) 0.0162(11) Uani 1 1 d . . . . .
H30 H 0.0284 0.6767 0.2061 0.019 Uiso 1 1 calc R . . . .
C28 C 0.1280(2) 0.7276(4) 0.2128(3) 0.0146(11) Uani 1 1 d . . . . .
H28 H 0.1046 0.7712 0.2329 0.018 Uiso 1 1 calc R . . . .
C32 C 0.0619(2) 0.4633(4) 0.1886(3) 0.0172(11) Uani 1 1 d . . . . .
H32 H 0.0457 0.4038 0.1830 0.021 Uiso 1 1 calc R . . . .
C2 C 0.3771(2) 0.5360(4) 0.1354(3) 0.0181(11) Uani 1 1 d . . . . .
C22 C 0.2806(3) 1.1556(4) 0.3030(4) 0.0274(14) Uani 1 1 d . . . . .
H22 H 0.2968 1.2092 0.3292 0.033 Uiso 1 1 calc R . . . .
C21 C 0.2795(3) 1.1438(4) 0.2186(4) 0.0259(13) Uani 1 1 d . . . . .
H21 H 0.2951 1.1895 0.1879 0.031 Uiso 1 1 calc R . . . .
C26 C 0.1951(2) 0.8578(4) 0.3197(3) 0.0165(11) Uani 1 1 d . . . . .
H26 H 0.1824 0.8100 0.3514 0.020 Uiso 1 1 calc R . . . .
C5 C 0.4131(2) 0.7196(4) 0.1251(4) 0.0222(12) Uani 1 1 d . . . . .
H5 H 0.4249 0.7814 0.1196 0.027 Uiso 1 1 calc R . . . .
C6 C 0.3571(2) 0.7018(4) 0.1213(3) 0.0189(12) Uani 1 1 d . . . . .
C3 C 0.4317(2) 0.5598(4) 0.1411(4) 0.0207(12) Uani 1 1 d . . . . .
H3 H 0.4578 0.5114 0.1488 0.025 Uiso 1 1 calc R . . . .
C11 C 0.1617(2) 0.9586(4) -0.0397(3) 0.0194(12) Uani 1 1 d . . . . .
C27 C 0.1936(2) 0.8458(4) 0.2350(3) 0.0134(10) Uani 1 1 d . . . . .
C10 C 0.1969(2) 0.8984(4) -0.0752(4) 0.0210(12) Uani 1 1 d . . . . .
H10 H 0.1953 0.8965 -0.1328 0.025 Uiso 1 1 calc R . . . .
C49 C -0.0583(2) 0.4794(4) 0.1104(4) 0.0262(13) Uani 1 1 d . . . . .
H49A H -0.0515 0.5206 0.0661 0.039 Uiso 1 1 calc GR . . . .
H49B H -0.0977 0.4708 0.1088 0.039 Uiso 1 1 calc GR . . . .
H49C H -0.0411 0.4195 0.1039 0.039 Uiso 1 1 calc GR . . . .
C33 C 0.1177(2) 0.4681(4) 0.1913(3) 0.0172(11) Uani 1 1 d . . . . .
C35 C 0.3586(2) 0.4353(4) 0.1389(4) 0.0230(13) Uani 1 1 d . . . . .
C17 C 0.2045(2) 0.9069(4) 0.0960(3) 0.0138(11) Uani 1 1 d . . . . .
C45 C 0.1966(2) 0.3785(5) 0.2675(4) 0.0269(14) Uani 1 1 d . . . . .
H45A H 0.2179 0.4357 0.2715 0.040 Uiso 1 1 calc GR . . . .
H45B H 0.2209 0.3258 0.2644 0.040 Uiso 1 1 calc GR . . . .
H45C H 0.1782 0.3723 0.3158 0.040 Uiso 1 1 calc GR . . . .
C24 C 0.2349(2) 1.0083(4) 0.3102(3) 0.0188(12) Uani 1 1 d . . . . .
C44 C 0.1815(3) 0.3835(4) 0.1120(4) 0.0261(13) Uani 1 1 d . . . . .
H44A H 0.1534 0.3822 0.0639 0.039 Uiso 1 1 calc GR . . . .
H44B H 0.2053 0.3297 0.1113 0.039 Uiso 1 1 calc GR . . . .
H44C H 0.2031 0.4400 0.1114 0.039 Uiso 1 1 calc GR . . . .
C47 C -0.0343(2) 0.5218(4) 0.1926(4) 0.0197(12) Uani 1 1 d . . . . .
C46 C 0.1206(3) 0.2924(4) 0.1902(5) 0.0316(15) Uani 1 1 d . . . . .
H46A H 0.1019 0.2908 0.2384 0.047 Uiso 1 1 calc GR . . . .
H46B H 0.1451 0.2392 0.1911 0.047 Uiso 1 1 calc GR . . . .
H46C H 0.0936 0.2902 0.1409 0.047 Uiso 1 1 calc GR . . . .
C37 C 0.3218(2) 0.4110(5) 0.0598(4) 0.0270(14) Uani 1 1 d . . . . .
H37A H 0.2908 0.4536 0.0515 0.040 Uiso 1 1 calc GR . . . .
H37B H 0.3084 0.3477 0.0631 0.040 Uiso 1 1 calc GR . . . .
H37C H 0.3426 0.4161 0.0139 0.040 Uiso 1 1 calc GR . . . .
C14 C 0.0950(3) 1.0806(4) 0.0320(4) 0.0261(13) Uani 1 1 d . . . . .
H14 H 0.0729 1.1234 0.0558 0.031 Uiso 1 1 calc R . . . .
C38 C 0.3286(3) 0.4212(5) 0.2130(4) 0.0280(14) Uani 1 1 d . . . . .
H38A H 0.3531 0.4366 0.2630 0.042 Uiso 1 1 calc GR . . . .
H38B H 0.3172 0.3566 0.2153 0.042 Uiso 1 1 calc GR . . . .
H38C H 0.2965 0.4613 0.2081 0.042 Uiso 1 1 calc GR . . . .
C13 C 0.0889(3) 1.0710(5) -0.0535(4) 0.0277(14) Uani 1 1 d . . . . .
H13 H 0.0620 1.1059 -0.0869 0.033 Uiso 1 1 calc R . . . .
C23 C 0.2584(2) 1.0900(4) 0.3472(4) 0.0240(13) Uani 1 1 d . . . . .
H23 H 0.2585 1.0992 0.4041 0.029 Uiso 1 1 calc R . . . .
C43 C 0.1537(2) 0.3814(4) 0.1905(4) 0.0218(12) Uani 1 1 d . . . . .
C12 C 0.1217(3) 1.0116(4) -0.0884(4) 0.0246(13) Uani 1 1 d . . . . .
H12 H 0.1174 1.0060 -0.1460 0.029 Uiso 1 1 calc R . . . .
C4 C 0.4512(2) 0.6507(5) 0.1364(4) 0.0238(13) Uani 1 1 d . . . . .
C50 C -0.0423(2) 0.4555(5) 0.2625(4) 0.0276(14) Uani 1 1 d . . . . .
H50A H -0.0242 0.3967 0.2548 0.041 Uiso 1 1 calc GR . . . .
H50B H -0.0814 0.4447 0.2625 0.041 Uiso 1 1 calc GR . . . .
H50C H -0.0265 0.4828 0.3147 0.041 Uiso 1 1 calc GR . . . .
C15 C 0.1325(2) 1.0289(4) 0.0805(4) 0.0196(12) Uani 1 1 d . . . . .
H15 H 0.1357 1.0352 0.1381 0.023 Uiso 1 1 calc R . . . .
C36 C 0.4068(3) 0.3679(5) 0.1481(5) 0.0306(15) Uani 1 1 d . . . . .
H36A H 0.4278 0.3768 0.1028 0.046 Uiso 1 1 calc GR . . . .
H36B H 0.3931 0.3045 0.1473 0.046 Uiso 1 1 calc GR . . . .
H36C H 0.4302 0.3795 0.1999 0.046 Uiso 1 1 calc GR . . . .
C48 C -0.0653(2) 0.6102(4) 0.2053(4) 0.0255(13) Uani 1 1 d . . . . .
H48A H -0.0515 0.6363 0.2589 0.038 Uiso 1 1 calc GR . . . .
H48B H -0.1042 0.5963 0.2026 0.038 Uiso 1 1 calc GR . . . .
H48C H -0.0600 0.6548 0.1626 0.038 Uiso 1 1 calc GR . . . .
C20 C 0.2560(2) 1.0661(4) 0.1800(4) 0.0220(12) Uani 1 1 d . . . . .
H20 H 0.2552 1.0591 0.1228 0.026 Uiso 1 1 calc R . . . .
Cl7 Cl 0.45824(7) 0.83821(16) 0.33845(15) 0.0546(5) Uani 1 1 d . . . . .
Cl6 Cl 0.36585(8) 0.93520(14) 0.25488(12) 0.0459(4) Uani 1 1 d . . . . .
Cl8 Cl 0.36664(9) 0.8823(2) 0.42201(13) 0.0652(7) Uani 1 1 d . . . . .
C52 C 0.3866(3) 0.8507(5) 0.3290(5) 0.0367(16) Uani 1 1 d . . . . .
H52 H 0.3690 0.7907 0.3109 0.044 Uiso 1 1 calc R . . . .
Cl5 Cl 0.05245(6) 0.84645(12) 0.05736(10) 0.0327(4) Uani 1 1 d . . . . .
Cl3 Cl -0.01706(6) 0.69246(11) 0.00312(10) 0.0315(3) Uani 1 1 d . . . . .
Cl4 Cl 0.04188(7) 0.78863(12) -0.11077(10) 0.0360(4) Uani 1 1 d . . . . .
C51 C 0.0439(2) 0.7519(4) -0.0089(4) 0.0245(13) Uani 1 1 d . . . . .
H51 H 0.0755 0.7090 0.0051 0.029 Uiso 1 1 calc R . . . .
Cl10 Cl 0.4022(3) 0.8436(6) -0.0539(5) 0.090(3) Uani 0.409(7) 1 d D . P A 1
Cl9 Cl 0.4490(4) 0.9918(9) -0.1310(7) 0.129(4) Uani 0.409(7) 1 d D . P A 1
Cl11 Cl 0.3568(8) 1.0256(9) -0.0401(10) 0.188(8) Uani 0.409(7) 1 d D . P A 1
C53 C 0.3914(10) 0.9496(13) -0.0922(18) 0.099(10) Uani 0.409(7) 1 d D U P A 1
H53 H 0.3651 0.9382 -0.1429 0.119 Uiso 0.409(7) 1 calc R . P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 Cl2 2.3325(13) . ?
Ir1 Cl1 2.3372(12) . ?
Ir1 O2 2.000(4) . ?
Ir1 N1 2.001(4) . ?
Ir1 N2 2.011(4) . ?
Ir1 O1 2.007(4) . ?
O2 C34 1.318(6) . ?
N1 C8 1.435(7) . ?
N1 C7 1.305(7) . ?
N2 C28 1.310(7) . ?
N2 C27 1.443(7) . ?
C39 C41 1.531(10) . ?
C39 C40 1.525(10) . ?
C39 C42 1.535(10) . ?
C39 C4 1.530(8) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
O1 C1 1.317(7) . ?
C34 C29 1.426(8) . ?
C34 C33 1.432(8) . ?
C16 C11 1.421(8) . ?
C16 C17 1.432(8) . ?
C16 C15 1.419(8) . ?
C19 C18 1.443(8) . ?
C19 C24 1.422(8) . ?
C19 C20 1.403(8) . ?
C18 C27 1.380(8) . ?
C18 C17 1.484(8) . ?
C8 C9 1.410(8) . ?
C8 C17 1.379(8) . ?
C7 H7 0.9500 . ?
C7 C6 1.423(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.363(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.359(8) . ?
C25 C24 1.415(8) . ?
C29 C30 1.417(8) . ?
C29 C28 1.424(8) . ?
C31 C30 1.374(8) . ?
C31 C32 1.399(8) . ?
C31 C47 1.535(7) . ?
C1 C2 1.431(8) . ?
C1 C6 1.431(9) . ?
C30 H30 0.9500 . ?
C28 H28 0.9500 . ?
C32 H32 0.9500 . ?
C32 C33 1.378(8) . ?
C2 C3 1.385(8) . ?
C2 C35 1.534(8) . ?
C22 H22 0.9500 . ?
C22 C21 1.404(9) . ?
C22 C23 1.365(9) . ?
C21 H21 0.9500 . ?
C21 C20 1.382(9) . ?
C26 H26 0.9500 . ?
C26 C27 1.409(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.403(8) . ?
C5 C4 1.369(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.410(9) . ?
C11 C10 1.417(8) . ?
C11 C12 1.413(8) . ?
C10 H10 0.9500 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C49 C47 1.534(8) . ?
C33 C43 1.543(8) . ?
C35 C37 1.527(9) . ?
C35 C38 1.536(9) . ?
C35 C36 1.533(8) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C45 C43 1.539(9) . ?
C24 C23 1.419(8) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C44 C43 1.555(8) . ?
C47 C50 1.540(9) . ?
C47 C48 1.523(8) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C46 C43 1.529(9) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C14 H14 0.9500 . ?
C14 C13 1.408(9) . ?
C14 C15 1.363(9) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C13 H13 0.9500 . ?
C13 C12 1.366(9) . ?
C23 H23 0.9500 . ?
C12 H12 0.9500 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C15 H15 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C20 H20 0.9500 . ?
Cl7 C52 1.769(7) . ?
Cl6 C52 1.758(8) . ?
Cl8 C52 1.745(8) . ?
C52 H52 1.0000 . ?
Cl5 C51 1.750(6) . ?
Cl3 C51 1.775(6) . ?
Cl4 C51 1.764(6) . ?
C51 H51 1.0000 . ?
Cl10 C53 1.670(17) . ?
Cl9 C53 1.757(17) . ?
Cl11 C53 1.704(17) . ?
C53 H53 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 Ir1 Cl1 176.23(5) . . ?
O2 Ir1 Cl2 89.81(11) . . ?
O2 Ir1 Cl1 86.64(11) . . ?
O2 Ir1 N1 174.22(16) . . ?
O2 Ir1 N2 89.03(16) . . ?
O2 Ir1 O1 87.34(15) . . ?
N1 Ir1 Cl2 93.21(13) . . ?
N1 Ir1 Cl1 90.22(13) . . ?
N1 Ir1 N2 95.93(18) . . ?
N1 Ir1 O1 87.87(17) . . ?
N2 Ir1 Cl2 89.27(13) . . ?
N2 Ir1 Cl1 91.97(12) . . ?
O1 Ir1 Cl2 87.32(11) . . ?
O1 Ir1 Cl1 91.22(11) . . ?
O1 Ir1 N2 175.03(16) . . ?
C34 O2 Ir1 122.9(3) . . ?
C8 N1 Ir1 118.0(3) . . ?
C7 N1 Ir1 122.9(4) . . ?
C7 N1 C8 118.0(5) . . ?
C28 N2 Ir1 122.4(4) . . ?
C28 N2 C27 117.5(4) . . ?
C27 N2 Ir1 119.0(3) . . ?
C41 C39 C42 109.8(6) . . ?
C40 C39 C41 107.8(6) . . ?
C40 C39 C42 109.2(6) . . ?
C40 C39 C4 111.7(5) . . ?
C4 C39 C41 108.7(6) . . ?
C4 C39 C42 109.6(6) . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C1 O1 Ir1 122.3(3) . . ?
O2 C34 C29 121.9(5) . . ?
O2 C34 C33 119.2(5) . . ?
C29 C34 C33 118.8(5) . . ?
C11 C16 C17 119.3(5) . . ?
C15 C16 C11 118.3(5) . . ?
C15 C16 C17 122.4(5) . . ?
C24 C19 C18 119.0(5) . . ?
C20 C19 C18 121.5(5) . . ?
C20 C19 C24 119.4(5) . . ?
C19 C18 C17 118.6(5) . . ?
C27 C18 C19 118.4(5) . . ?
C27 C18 C17 122.9(5) . . ?
C9 C8 N1 117.5(5) . . ?
C17 C8 N1 120.7(5) . . ?
C17 C8 C9 121.7(5) . . ?
N1 C7 H7 116.7 . . ?
N1 C7 C6 126.6(5) . . ?
C6 C7 H7 116.7 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.1(5) . . ?
C10 C9 H9 120.0 . . ?
C26 C25 H25 119.7 . . ?
C26 C25 C24 120.6(5) . . ?
C24 C25 H25 119.7 . . ?
C30 C29 C34 120.1(5) . . ?
C30 C29 C28 116.8(5) . . ?
C28 C29 C34 122.6(5) . . ?
C30 C31 C32 116.8(5) . . ?
C30 C31 C47 123.4(5) . . ?
C32 C31 C47 119.8(5) . . ?
O1 C1 C2 118.9(5) . . ?
O1 C1 C6 122.6(5) . . ?
C2 C1 C6 118.3(5) . . ?
C29 C30 H30 119.3 . . ?
C31 C30 C29 121.5(5) . . ?
C31 C30 H30 119.3 . . ?
N2 C28 C29 126.9(5) . . ?
N2 C28 H28 116.6 . . ?
C29 C28 H28 116.6 . . ?
C31 C32 H32 117.1 . . ?
C33 C32 C31 125.8(5) . . ?
C33 C32 H32 117.1 . . ?
C1 C2 C35 120.5(5) . . ?
C3 C2 C1 117.6(5) . . ?
C3 C2 C35 121.9(5) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C23 C22 C21 119.8(6) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 C22 120.5(6) . . ?
C20 C21 H21 119.7 . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.3(5) . . ?
C27 C26 H26 119.8 . . ?
C6 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
C4 C5 C6 122.0(6) . . ?
C7 C6 C1 121.4(5) . . ?
C5 C6 C7 117.6(6) . . ?
C5 C6 C1 120.4(5) . . ?
C2 C3 H3 117.7 . . ?
C2 C3 C4 124.7(5) . . ?
C4 C3 H3 117.7 . . ?
C10 C11 C16 119.4(5) . . ?
C12 C11 C16 119.2(5) . . ?
C12 C11 C10 121.4(5) . . ?
C18 C27 N2 120.3(5) . . ?
C18 C27 C26 121.8(5) . . ?
C26 C27 N2 117.8(5) . . ?
C9 C10 C11 120.6(5) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
C34 C33 C43 120.5(5) . . ?
C32 C33 C34 117.0(5) . . ?
C32 C33 C43 122.5(5) . . ?
C2 C35 C38 109.8(5) . . ?
C37 C35 C2 109.4(5) . . ?
C37 C35 C38 111.0(5) . . ?
C37 C35 C36 107.3(5) . . ?
C36 C35 C2 112.1(5) . . ?
C36 C35 C38 107.1(5) . . ?
C16 C17 C18 120.1(5) . . ?
C8 C17 C16 118.8(5) . . ?
C8 C17 C18 121.1(5) . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
C25 C24 C19 119.7(5) . . ?
C25 C24 C23 121.9(5) . . ?
C23 C24 C19 118.3(5) . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
C31 C47 C50 108.9(5) . . ?
C49 C47 C31 109.2(5) . . ?
C49 C47 C50 110.0(5) . . ?
C48 C47 C31 112.6(5) . . ?
C48 C47 C49 108.7(5) . . ?
C48 C47 C50 107.4(5) . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C15 C14 C13 120.3(6) . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C14 C13 H13 119.9 . . ?
C12 C13 C14 120.2(6) . . ?
C12 C13 H13 119.9 . . ?
C22 C23 C24 121.4(6) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 H23 119.3 . . ?
C33 C43 C44 108.4(5) . . ?
C45 C43 C33 110.3(5) . . ?
C45 C43 C44 111.0(5) . . ?
C46 C43 C33 112.1(5) . . ?
C46 C43 C45 106.6(5) . . ?
C46 C43 C44 108.4(5) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.8(6) . . ?
C13 C12 H12 119.6 . . ?
C5 C4 C39 123.9(6) . . ?
C5 C4 C3 116.9(5) . . ?
C3 C4 C39 119.2(5) . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C16 C15 H15 119.5 . . ?
C14 C15 C16 121.1(5) . . ?
C14 C15 H15 119.4 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.4(6) . . ?
C21 C20 H20 119.8 . . ?
Cl7 C52 H52 109.0 . . ?
Cl6 C52 Cl7 108.8(4) . . ?
Cl6 C52 H52 109.0 . . ?
Cl8 C52 Cl7 110.9(4) . . ?
Cl8 C52 Cl6 110.0(4) . . ?
Cl8 C52 H52 109.0 . . ?
Cl5 C51 Cl3 109.8(3) . . ?
Cl5 C51 Cl4 110.3(4) . . ?
Cl5 C51 H51 108.8 . . ?
Cl3 C51 H51 108.8 . . ?
Cl4 C51 Cl3 110.2(3) . . ?
Cl4 C51 H51 108.8 . . ?
Cl10 C53 Cl9 111.3(12) . . ?
Cl10 C53 Cl11 117.9(14) . . ?
Cl10 C53 H53 102.5 . . ?
Cl9 C53 H53 102.5 . . ?
Cl11 C53 Cl9 117.0(15) . . ?
Cl11 C53 H53 102.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir1 O2 C34 C29 -32.1(7) . . . . ?
Ir1 O2 C34 C33 152.0(4) . . . . ?
Ir1 N1 C8 C9 -107.9(5) . . . . ?
Ir1 N1 C8 C17 68.1(6) . . . . ?
Ir1 N1 C7 C6 5.6(8) . . . . ?
Ir1 N2 C28 C29 1.1(7) . . . . ?
Ir1 N2 C27 C18 65.3(6) . . . . ?
Ir1 N2 C27 C26 -111.6(5) . . . . ?
Ir1 O1 C1 C2 154.0(4) . . . . ?
Ir1 O1 C1 C6 -30.8(7) . . . . ?
O2 C34 C29 C30 -175.4(5) . . . . ?
O2 C34 C29 C28 -3.6(8) . . . . ?
O2 C34 C33 C32 178.7(5) . . . . ?
O2 C34 C33 C43 -1.2(8) . . . . ?
N1 C8 C9 C10 171.7(5) . . . . ?
N1 C8 C17 C16 -172.2(5) . . . . ?
N1 C8 C17 C18 9.3(8) . . . . ?
N1 C7 C6 C1 20.7(9) . . . . ?
N1 C7 C6 C5 -168.3(6) . . . . ?
C41 C39 C4 C5 116.0(7) . . . . ?
C41 C39 C4 C3 -64.9(8) . . . . ?
C40 C39 C4 C5 -2.9(9) . . . . ?
C40 C39 C4 C3 176.2(6) . . . . ?
C42 C39 C4 C5 -124.0(7) . . . . ?
C42 C39 C4 C3 55.1(8) . . . . ?
O1 C1 C2 C3 179.4(5) . . . . ?
O1 C1 C2 C35 -1.9(8) . . . . ?
O1 C1 C6 C7 -6.6(8) . . . . ?
O1 C1 C6 C5 -177.4(5) . . . . ?
C34 C29 C30 C31 -3.2(8) . . . . ?
C34 C29 C28 N2 20.7(8) . . . . ?
C34 C33 C43 C45 58.8(7) . . . . ?
C34 C33 C43 C44 -62.9(7) . . . . ?
C34 C33 C43 C46 177.5(5) . . . . ?
C16 C11 C10 C9 4.3(9) . . . . ?
C16 C11 C12 C13 1.6(9) . . . . ?
C19 C18 C27 N2 -173.5(5) . . . . ?
C19 C18 C27 C26 3.3(8) . . . . ?
C19 C18 C17 C16 -66.0(7) . . . . ?
C19 C18 C17 C8 112.5(6) . . . . ?
C19 C24 C23 C22 -2.2(9) . . . . ?
C18 C19 C24 C25 0.1(8) . . . . ?
C18 C19 C24 C23 178.7(5) . . . . ?
C18 C19 C20 C21 -177.2(5) . . . . ?
C8 N1 C7 C6 -162.0(5) . . . . ?
C8 C9 C10 C11 0.2(9) . . . . ?
C7 N1 C8 C9 60.3(7) . . . . ?
C7 N1 C8 C17 -123.7(6) . . . . ?
C9 C8 C17 C16 3.7(8) . . . . ?
C9 C8 C17 C18 -174.9(5) . . . . ?
C25 C26 C27 N2 175.8(5) . . . . ?
C25 C26 C27 C18 -1.1(8) . . . . ?
C25 C24 C23 C22 176.3(6) . . . . ?
C29 C34 C33 C32 2.7(8) . . . . ?
C29 C34 C33 C43 -177.2(5) . . . . ?
C31 C32 C33 C34 -3.5(8) . . . . ?
C31 C32 C33 C43 176.4(5) . . . . ?
C1 C2 C3 C4 -3.0(9) . . . . ?
C1 C2 C35 C37 61.7(7) . . . . ?
C1 C2 C35 C38 -60.4(7) . . . . ?
C1 C2 C35 C36 -179.3(5) . . . . ?
C30 C29 C28 N2 -167.2(5) . . . . ?
C30 C31 C32 C33 0.9(9) . . . . ?
C30 C31 C47 C49 117.5(6) . . . . ?
C30 C31 C47 C50 -122.4(6) . . . . ?
C30 C31 C47 C48 -3.4(8) . . . . ?
C28 N2 C27 C18 -126.7(5) . . . . ?
C28 N2 C27 C26 56.4(6) . . . . ?
C28 C29 C30 C31 -175.6(5) . . . . ?
C32 C31 C30 C29 2.6(8) . . . . ?
C32 C31 C47 C49 -63.8(7) . . . . ?
C32 C31 C47 C50 56.2(7) . . . . ?
C32 C31 C47 C48 175.3(5) . . . . ?
C32 C33 C43 C45 -121.0(6) . . . . ?
C32 C33 C43 C44 117.2(6) . . . . ?
C32 C33 C43 C46 -2.4(8) . . . . ?
C2 C1 C6 C7 168.6(5) . . . . ?
C2 C1 C6 C5 -2.1(8) . . . . ?
C2 C3 C4 C39 -179.3(6) . . . . ?
C2 C3 C4 C5 -0.1(9) . . . . ?
C22 C21 C20 C19 -0.7(9) . . . . ?
C21 C22 C23 C24 1.4(10) . . . . ?
C26 C25 C24 C19 2.1(8) . . . . ?
C26 C25 C24 C23 -176.4(5) . . . . ?
C6 C1 C2 C3 4.0(8) . . . . ?
C6 C1 C2 C35 -177.4(5) . . . . ?
C6 C5 C4 C39 -178.6(6) . . . . ?
C6 C5 C4 C3 2.2(9) . . . . ?
C3 C2 C35 C37 -119.7(6) . . . . ?
C3 C2 C35 C38 118.2(6) . . . . ?
C3 C2 C35 C36 -0.8(8) . . . . ?
C11 C16 C17 C18 179.4(5) . . . . ?
C11 C16 C17 C8 0.9(8) . . . . ?
C11 C16 C15 C14 0.9(9) . . . . ?
C27 N2 C28 C29 -166.5(5) . . . . ?
C27 C18 C17 C16 110.9(6) . . . . ?
C27 C18 C17 C8 -70.6(7) . . . . ?
C10 C11 C12 C13 -178.4(6) . . . . ?
C33 C34 C29 C30 0.5(8) . . . . ?
C33 C34 C29 C28 172.3(5) . . . . ?
C35 C2 C3 C4 178.4(6) . . . . ?
C17 C16 C11 C10 -4.8(8) . . . . ?
C17 C16 C11 C12 175.2(5) . . . . ?
C17 C16 C15 C14 -176.5(6) . . . . ?
C17 C18 C27 N2 9.5(8) . . . . ?
C17 C18 C27 C26 -173.7(5) . . . . ?
C17 C8 C9 C10 -4.3(8) . . . . ?
C24 C19 C18 C27 -2.7(8) . . . . ?
C24 C19 C18 C17 174.3(5) . . . . ?
C24 C19 C20 C21 -0.2(9) . . . . ?
C24 C25 C26 C27 -1.6(8) . . . . ?
C47 C31 C30 C29 -178.7(5) . . . . ?
C47 C31 C32 C33 -177.9(5) . . . . ?
C14 C13 C12 C11 0.5(10) . . . . ?
C13 C14 C15 C16 1.2(10) . . . . ?
C23 C22 C21 C20 0.1(10) . . . . ?
C12 C11 C10 C9 -175.7(6) . . . . ?
C4 C5 C6 C7 -172.2(6) . . . . ?
C4 C5 C6 C1 -1.1(9) . . . . ?
C15 C16 C11 C10 177.8(5) . . . . ?
C15 C16 C11 C12 -2.3(8) . . . . ?
C15 C16 C17 C18 -3.2(8) . . . . ?
C15 C16 C17 C8 178.2(5) . . . . ?
C15 C14 C13 C12 -1.9(10) . . . . ?
C20 C19 C18 C27 174.3(5) . . . . ?
C20 C19 C18 C17 -8.7(8) . . . . ?
C20 C19 C24 C25 -176.9(5) . . . . ?
C20 C19 C24 C23 1.6(8) . . . . ?

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

data_wt2251w-shelxl
_database_code_depnum_ccdc_archive 'CCDC 1883931'
loop_
_audit_author_name
_audit_author_address
'CHI LUN LEE'
;the University of Hong Kong
Hong Kong
;
_audit_update_record             
;
2018-12-08 deposited with the CCDC.	2019-02-21 downloaded from the CCDC.
;
# wt2251w-CMC-Chen Da Qing's CMC-DQN-143_5-Jan-2011 

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C51 H54 Cl Ir N2 O3, C H2 Cl2'
_chemical_formula_sum            'C52 H56 Cl3 Ir N2 O3'
_chemical_formula_weight         1055.54

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'
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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.1578(11)
_cell_length_b                   14.0956(12)
_cell_length_c                   15.0289(13)
_cell_angle_alpha                71.647(1)
_cell_angle_beta                 85.234(1)
_cell_angle_gamma                70.951(1)
_cell_volume                     2500.1(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    17714
_cell_measurement_theta_min      1.80
_cell_measurement_theta_max      25.03

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1068
_exptl_absorpt_coefficient_mu    2.872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3929
_exptl_absorpt_correction_T_max  0.5337
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14009
_diffrn_reflns_av_R_equivalents  0.0124
_diffrn_reflns_av_sigmaI/netI    0.0215
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.63
_diffrn_reflns_theta_max         25.03
_reflns_number_total             8640
_reflns_number_gt                7874
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'SMART (Bruker AXS Inc, 1998)'
_computing_cell_refinement       'SAINT (Bruker AXS Inc, 2006)'
_computing_data_reduction        
;
SAINT (Bruker AXS Inc, 2006) & 
CrystalStructure (Rigaku/MSC and Rigaku Corporation, 2006) 
;
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0437P)²+0.8334P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8640
_refine_ls_number_parameters     581
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0244
_refine_ls_wR_factor_ref         0.0673
_refine_ls_wR_factor_gt          0.0645
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.781077(9) 0.626776(9) 0.617946(8) 0.03879(6) Uani 1 1 d . . .
Cl1 Cl 0.79594(8) 0.51725(8) 0.52451(7) 0.0564(2) Uani 1 1 d . . .
O1 O 0.8300(3) 0.4422(2) 0.7912(2) 0.0723(8) Uani 1 1 d . . .
O2 O 0.73725(19) 0.75163(19) 0.50205(16) 0.0489(6) Uani 1 1 d . . .
O3 O 0.62270(19) 0.6392(2) 0.63295(16) 0.0485(6) Uani 1 1 d . . .
N1 N 0.9351(2) 0.6239(2) 0.59313(19) 0.0404(6) Uani 1 1 d . . .
N2 N 0.7623(2) 0.7300(2) 0.69285(19) 0.0405(6) Uani 1 1 d . . .
C1 C 0.8130(3) 0.5115(3) 0.7257(3) 0.0455(8) Uani 1 1 d . . .
C2 C 0.7957(3) 0.7716(3) 0.4272(2) 0.0452(8) Uani 1 1 d . . .
C3 C 0.7429(3) 0.8407(3) 0.3409(3) 0.0559(9) Uani 1 1 d . . .
C4 C 0.8064(4) 0.8635(3) 0.2640(3) 0.0629(11) Uani 1 1 d . . .
H4 H 0.7716 0.9067 0.2072 0.075 Uiso 1 1 calc R . .
C5 C 0.9201(4) 0.8260(3) 0.2654(3) 0.0587(10) Uani 1 1 d . . .
C6 C 0.9690(3) 0.7608(3) 0.3478(3) 0.0508(9) Uani 1 1 d . . .
H6 H 1.0437 0.7344 0.3513 0.061 Uiso 1 1 calc R . .
C7 C 0.9095(3) 0.7312(2) 0.4295(2) 0.0442(8) Uani 1 1 d . . .
C8 C 0.9708(3) 0.6689(2) 0.5135(2) 0.0430(7) Uani 1 1 d . . .
H8 H 1.0441 0.6596 0.5110 0.052 Uiso 1 1 calc R . .
C9 C 1.0042(3) 0.5794(2) 0.6751(2) 0.0407(7) Uani 1 1 d . . .
C10 C 1.0682(3) 0.4726(3) 0.6989(3) 0.0483(8) Uani 1 1 d . . .
H10 H 1.0732 0.4335 0.6582 0.058 Uiso 1 1 calc R . .
C11 C 1.1224(3) 0.4281(3) 0.7823(3) 0.0539(9) Uani 1 1 d . . .
H11 H 1.1672 0.3585 0.7976 0.065 Uiso 1 1 calc R . .
C12 C 1.1125(3) 0.4847(3) 0.8458(3) 0.0527(9) Uani 1 1 d . . .
C13 C 1.1635(4) 0.4364(4) 0.9365(3) 0.0710(12) Uani 1 1 d . . .
H13 H 1.2062 0.3660 0.9532 0.085 Uiso 1 1 calc R . .
C14 C 1.1510(4) 0.4908(5) 0.9980(3) 0.0826(14) Uani 1 1 d . . .
H14 H 1.1845 0.4576 1.0569 0.099 Uiso 1 1 calc R . .
C15 C 1.0880(4) 0.5969(4) 0.9740(3) 0.0776(13) Uani 1 1 d . . .
H15 H 1.0791 0.6335 1.0174 0.093 Uiso 1 1 calc R . .
C16 C 1.0394(3) 0.6474(4) 0.8874(3) 0.0608(10) Uani 1 1 d . . .
H16 H 0.9995 0.7186 0.8720 0.073 Uiso 1 1 calc R . .
C17 C 1.0488(3) 0.5937(3) 0.8212(2) 0.0469(8) Uani 1 1 d . . .
C18 C 0.9963(3) 0.6417(3) 0.7314(2) 0.0432(7) Uani 1 1 d . . .
C19 C 0.9374(3) 0.7574(3) 0.6941(2) 0.0446(8) Uani 1 1 d . . .
C20 C 0.9979(3) 0.8306(3) 0.6704(3) 0.0501(8) Uani 1 1 d . . .
C21 C 1.1114(3) 0.7967(3) 0.6811(3) 0.0620(10) Uani 1 1 d . . .
H21 H 1.1488 0.7251 0.7049 0.074 Uiso 1 1 calc R . .
C22 C 1.1668(4) 0.8682(4) 0.6565(3) 0.0725(12) Uani 1 1 d . . .
H22 H 1.2413 0.8445 0.6640 0.087 Uiso 1 1 calc R . .
C23 C 1.1134(4) 0.9750(4) 0.6208(3) 0.0759(13) Uani 1 1 d . . .
H23 H 1.1519 1.0225 0.6048 0.091 Uiso 1 1 calc R . .
C24 C 1.0050(4) 1.0106(3) 0.6091(3) 0.0721(12) Uani 1 1 d . . .
H24 H 0.9700 1.0826 0.5845 0.087 Uiso 1 1 calc R . .
C25 C 0.9440(3) 0.9400(3) 0.6335(3) 0.0580(10) Uani 1 1 d . . .
C26 C 0.8329(4) 0.9755(3) 0.6174(3) 0.0658(11) Uani 1 1 d . . .
H26 H 0.7972 1.0473 0.5931 0.079 Uiso 1 1 calc R . .
C27 C 0.7761(3) 0.9062(3) 0.6368(3) 0.0582(10) Uani 1 1 d . . .
H27 H 0.7024 0.9310 0.6246 0.070 Uiso 1 1 calc R . .
C28 C 0.8284(3) 0.7977(3) 0.6751(2) 0.0456(8) Uani 1 1 d . . .
C29 C 0.6816(3) 0.7472(3) 0.7480(3) 0.0482(8) Uani 1 1 d . . .
H29 H 0.6785 0.7956 0.7790 0.058 Uiso 1 1 calc R . .
C30 C 0.5971(3) 0.7015(3) 0.7671(2) 0.0450(8) Uani 1 1 d . . .
C31 C 0.5342(3) 0.7171(3) 0.8456(2) 0.0496(8) Uani 1 1 d . . .
H31 H 0.5523 0.7524 0.8817 0.060 Uiso 1 1 calc R . .
C32 C 0.4475(3) 0.6817(3) 0.8698(2) 0.0491(8) Uani 1 1 d . . .
C33 C 0.4236(3) 0.6299(3) 0.8127(3) 0.0511(8) Uani 1 1 d . . .
H33 H 0.3648 0.6055 0.8284 0.061 Uiso 1 1 calc R . .
C34 C 0.4807(3) 0.6121(3) 0.7347(2) 0.0466(8) Uani 1 1 d . . .
C35 C 0.5705(3) 0.6507(3) 0.7096(2) 0.0422(7) Uani 1 1 d . . .
C36 C 0.6198(4) 0.8878(4) 0.3350(3) 0.0784(13) Uani 1 1 d . . .
C37 C 0.5806(5) 0.9523(5) 0.4029(5) 0.113(2) Uani 1 1 d . . .
H37A H 0.5036 0.9818 0.3981 0.136 Uiso 1 1 calc R . .
H37B H 0.6118 1.0081 0.3875 0.136 Uiso 1 1 calc R . .
H37C H 0.6017 0.9075 0.4657 0.136 Uiso 1 1 calc R . .
C38 C 0.5696(5) 0.8002(6) 0.3587(5) 0.119(2) Uani 1 1 d . . .
H38A H 0.4927 0.8299 0.3586 0.143 Uiso 1 1 calc R . .
H38B H 0.5947 0.7520 0.4196 0.143 Uiso 1 1 calc R . .
H38C H 0.5895 0.7632 0.3128 0.143 Uiso 1 1 calc R . .
C39 C 0.5791(5) 0.9618(6) 0.2362(4) 0.128(3) Uani 1 1 d . . .
H39A H 0.5020 0.9843 0.2339 0.153 Uiso 1 1 calc R . .
H39B H 0.6068 0.9250 0.1910 0.153 Uiso 1 1 calc R . .
H39C H 0.6032 1.0222 0.2222 0.153 Uiso 1 1 calc R . .
C40 C 0.9815(4) 0.8610(3) 0.1752(3) 0.0723(13) Uani 1 1 d . . .
C41 C 0.9452(6) 0.9809(4) 0.1371(4) 0.111(2) Uani 1 1 d U . .
H41A H 0.9563 1.0093 0.1844 0.134 Uiso 1 1 calc R . .
H41B H 0.8702 1.0067 0.1199 0.134 Uiso 1 1 calc R . .
H41C H 0.9862 1.0023 0.0830 0.134 Uiso 1 1 calc R . .
C42 C 0.9648(6) 0.8116(4) 0.1045(3) 0.101(2) Uani 1 1 d . . .
H42A H 0.9861 0.7365 0.1320 0.121 Uiso 1 1 calc R . .
H42B H 1.0075 0.8291 0.0506 0.121 Uiso 1 1 calc R . .
H42C H 0.8902 0.8379 0.0859 0.121 Uiso 1 1 calc R . .
C43 C 1.1038(5) 0.8250(4) 0.1965(4) 0.0995(19) Uani 1 1 d . . .
H43A H 1.1164 0.8539 0.2429 0.119 Uiso 1 1 calc R . .
H43B H 1.1402 0.8493 0.1401 0.119 Uiso 1 1 calc R . .
H43C H 1.1307 0.7494 0.2197 0.119 Uiso 1 1 calc R . .
C44 C 0.3766(3) 0.6999(3) 0.9538(3) 0.0620(10) Uani 1 1 d . . .
C45 C 0.4205(6) 0.7515(6) 1.0093(5) 0.128(3) Uani 1 1 d U . .
H45A H 0.4235 0.8187 0.9694 0.153 Uiso 1 1 calc R . .
H45B H 0.4914 0.7073 1.0330 0.153 Uiso 1 1 calc R . .
H45C H 0.3743 0.7613 1.0608 0.153 Uiso 1 1 calc R . .
C46 C 0.2656(4) 0.7722(4) 0.9162(4) 0.108(2) Uani 1 1 d . . .
H46A H 0.2711 0.8371 0.8734 0.129 Uiso 1 1 calc R . .
H46B H 0.2208 0.7864 0.9673 0.129 Uiso 1 1 calc R . .
H46C H 0.2346 0.7388 0.8841 0.129 Uiso 1 1 calc R . .
C47 C 0.3669(4) 0.5969(4) 1.0187(3) 0.0875(16) Uani 1 1 d . . .
H47A H 0.4363 0.5518 1.0456 0.105 Uiso 1 1 calc R . .
H47B H 0.3401 0.5631 0.9839 0.105 Uiso 1 1 calc R . .
H47C H 0.3182 0.6103 1.0678 0.105 Uiso 1 1 calc R . .
C48 C 0.4516(3) 0.5508(4) 0.6775(3) 0.0639(11) Uani 1 1 d . . .
C49 C 0.3567(4) 0.5115(5) 0.7189(4) 0.0887(16) Uani 1 1 d . . .
H49A H 0.3352 0.4819 0.6771 0.106 Uiso 1 1 calc R . .
H49B H 0.2974 0.5695 0.7271 0.106 Uiso 1 1 calc R . .
H49C H 0.3780 0.4587 0.7785 0.106 Uiso 1 1 calc R . .
C50 C 0.5480(4) 0.4537(4) 0.6771(4) 0.0855(15) Uani 1 1 d . . .
H50A H 0.5281 0.4133 0.6447 0.103 Uiso 1 1 calc R . .
H50B H 0.5694 0.4110 0.7405 0.103 Uiso 1 1 calc R . .
H50C H 0.6068 0.4759 0.6459 0.103 Uiso 1 1 calc R . .
C51 C 0.4188(4) 0.6220(5) 0.5774(4) 0.0912(16) Uani 1 1 d . . .
H51A H 0.4003 0.5834 0.5424 0.109 Uiso 1 1 calc R . .
H51B H 0.4777 0.6455 0.5482 0.109 Uiso 1 1 calc R . .
H51C H 0.3579 0.6819 0.5787 0.109 Uiso 1 1 calc R . .
C52 C 0.7526(11) 0.8411(10) 0.9342(10) 0.196(8) Uani 0.564(9) 1 d PDU A 1
H52A H 0.8133 0.8073 0.9780 0.235 Uiso 0.564(9) 1 calc PR A 1
H52B H 0.7448 0.7902 0.9065 0.235 Uiso 0.564(9) 1 calc PR A 1
Cl2 Cl 0.6372(5) 0.8912(6) 0.9889(4) 0.347(3) Uani 0.564(9) 1 d PDU A 1
Cl3 Cl 0.7686(7) 0.9423(8) 0.8543(5) 0.231(4) Uani 0.564(9) 1 d PDU A 1
C52' C 0.7019(19) 0.9785(17) 0.9325(15) 0.152(8) Uani 0.436(9) 1 d PDU A 2
H52C H 0.7040 1.0156 0.9764 0.182 Uiso 0.436(9) 1 calc PR A 2
H52D H 0.7756 0.9358 0.9279 0.182 Uiso 0.436(9) 1 calc PR A 2
Cl2' Cl 0.6372(5) 0.8912(6) 0.9889(4) 0.347(3) Uani 0.436(9) 1 d PDU A 2
Cl3' Cl 0.6762(14) 1.0610(15) 0.8404(13) 0.390(10) Uani 0.436(9) 1 d PDU A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 C1 1.857(4) . ?
Ir1 O2 2.009(2) . ?
Ir1 N1 2.020(3) . ?
Ir1 O3 2.033(2) . ?
Ir1 N2 2.048(3) . ?
Ir1 Cl1 2.3486(9) . ?
O1 C1 1.124(4) . ?
O2 C2 1.317(4) . ?
O3 C35 1.319(4) . ?
N1 C8 1.295(4) . ?
N1 C9 1.436(4) . ?
N2 C29 1.299(4) . ?
N2 C28 1.443(4) . ?
C2 C7 1.417(5) . ?
C2 C3 1.424(5) . ?
C3 C4 1.384(6) . ?
C3 C36 1.535(6) . ?
C4 C5 1.415(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.349(5) . ?
C5 C40 1.546(5) . ?
C6 C7 1.422(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.423(5) . ?
C8 H8 0.9300 . ?
C9 C18 1.377(5) . ?
C9 C10 1.409(5) . ?
C10 C11 1.354(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.399(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.428(6) . ?
C12 C17 1.433(5) . ?
C13 C14 1.345(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.399(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.367(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.404(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.424(5) . ?
C18 C19 1.499(5) . ?
C19 C28 1.376(5) . ?
C19 C20 1.443(5) . ?
C20 C25 1.415(5) . ?
C20 C21 1.419(6) . ?
C21 C22 1.373(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.383(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.354(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.419(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.397(6) . ?
C26 C27 1.362(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.404(5) . ?
C27 H27 0.9300 . ?
C29 C30 1.424(5) . ?
C29 H29 0.9300 . ?
C30 C35 1.409(5) . ?
C30 C31 1.417(5) . ?
C31 C32 1.367(5) . ?
C31 H31 0.9300 . ?
C32 C33 1.399(5) . ?
C32 C44 1.544(5) . ?
C33 C34 1.384(5) . ?
C33 H33 0.9300 . ?
C34 C35 1.433(5) . ?
C34 C48 1.540(5) . ?
C36 C38 1.519(8) . ?
C36 C37 1.524(8) . ?
C36 C39 1.539(7) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 C42 1.505(7) . ?
C40 C41 1.524(6) . ?
C40 C43 1.549(8) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 C47 1.512(6) . ?
C44 C45 1.515(7) . ?
C44 C46 1.515(7) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 C51 1.527(7) . ?
C48 C50 1.534(6) . ?
C48 C49 1.536(6) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 Cl3 1.611(9) . ?
C52 Cl2 1.715(9) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52' Cl3' 1.479(16) . ?
C52' H52C 0.9700 . ?
C52' H52D 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ir1 O2 176.56(12) . . ?
C1 Ir1 N1 95.14(13) . . ?
O2 Ir1 N1 88.29(10) . . ?
C1 Ir1 O3 89.47(13) . . ?
O2 Ir1 O3 87.10(10) . . ?
N1 Ir1 O3 175.37(10) . . ?
C1 Ir1 N2 92.14(13) . . ?
O2 Ir1 N2 88.14(10) . . ?
N1 Ir1 N2 90.02(10) . . ?
O3 Ir1 N2 90.22(10) . . ?
C1 Ir1 Cl1 91.18(11) . . ?
O2 Ir1 Cl1 88.46(8) . . ?
N1 Ir1 Cl1 91.02(8) . . ?
O3 Ir1 Cl1 88.47(7) . . ?
N2 Ir1 Cl1 176.42(8) . . ?
C2 O2 Ir1 126.2(2) . . ?
C35 O3 Ir1 122.3(2) . . ?
C8 N1 C9 119.4(3) . . ?
C8 N1 Ir1 125.2(2) . . ?
C9 N1 Ir1 114.8(2) . . ?
C29 N2 C28 117.4(3) . . ?
C29 N2 Ir1 121.1(2) . . ?
C28 N2 Ir1 120.8(2) . . ?
O1 C1 Ir1 178.4(3) . . ?
O2 C2 C7 122.9(3) . . ?
O2 C2 C3 118.7(3) . . ?
C7 C2 C3 118.3(3) . . ?
C4 C3 C2 117.6(4) . . ?
C4 C3 C36 122.0(4) . . ?
C2 C3 C36 120.3(3) . . ?
C3 C4 C5 124.9(4) . . ?
C3 C4 H4 117.5 . . ?
C5 C4 H4 117.5 . . ?
C6 C5 C4 116.7(3) . . ?
C6 C5 C40 123.6(4) . . ?
C4 C5 C40 119.7(4) . . ?
C5 C6 C7 121.9(4) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 H6 119.0 . . ?
C2 C7 C8 122.9(3) . . ?
C2 C7 C6 120.5(3) . . ?
C8 C7 C6 116.3(3) . . ?
N1 C8 C7 126.9(3) . . ?
N1 C8 H8 116.5 . . ?
C7 C8 H8 116.5 . . ?
C18 C9 C10 123.1(3) . . ?
C18 C9 N1 117.3(3) . . ?
C10 C9 N1 119.4(3) . . ?
C11 C10 C9 118.7(3) . . ?
C11 C10 H10 120.7 . . ?
C9 C10 H10 120.7 . . ?
C10 C11 C12 121.3(3) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C11 C12 C13 121.7(4) . . ?
C11 C12 C17 120.1(3) . . ?
C13 C12 C17 118.3(4) . . ?
C14 C13 C12 121.2(5) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C13 C14 C15 120.4(4) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C16 C15 C14 120.7(4) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C17 121.1(4) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
C16 C17 C18 123.3(3) . . ?
C16 C17 C12 118.4(3) . . ?
C18 C17 C12 118.4(3) . . ?
C9 C18 C17 118.3(3) . . ?
C9 C18 C19 118.7(3) . . ?
C17 C18 C19 123.0(3) . . ?
C28 C19 C20 117.7(3) . . ?
C28 C19 C18 123.2(3) . . ?
C20 C19 C18 119.0(3) . . ?
C25 C20 C21 117.9(3) . . ?
C25 C20 C19 119.9(3) . . ?
C21 C20 C19 122.2(3) . . ?
C22 C21 C20 120.8(4) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C21 C22 C23 120.8(4) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C24 C23 C22 120.3(4) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C25 121.1(4) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
C26 C25 C20 119.3(3) . . ?
C26 C25 C24 121.5(4) . . ?
C20 C25 C24 119.1(4) . . ?
C27 C26 C25 120.9(4) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C26 C27 C28 120.3(4) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C19 C28 C27 121.9(3) . . ?
C19 C28 N2 121.5(3) . . ?
C27 C28 N2 116.7(3) . . ?
N2 C29 C30 128.4(3) . . ?
N2 C29 H29 115.8 . . ?
C30 C29 H29 115.8 . . ?
C35 C30 C31 120.7(3) . . ?
C35 C30 C29 123.8(3) . . ?
C31 C30 C29 115.3(3) . . ?
C32 C31 C30 121.7(3) . . ?
C32 C31 H31 119.1 . . ?
C30 C31 H31 119.1 . . ?
C31 C32 C33 116.6(3) . . ?
C31 C32 C44 122.5(4) . . ?
C33 C32 C44 120.9(3) . . ?
C34 C33 C32 125.1(3) . . ?
C34 C33 H33 117.4 . . ?
C32 C33 H33 117.4 . . ?
C33 C34 C35 117.6(3) . . ?
C33 C34 C48 122.0(3) . . ?
C35 C34 C48 120.4(3) . . ?
O3 C35 C30 123.2(3) . . ?
O3 C35 C34 118.6(3) . . ?
C30 C35 C34 118.2(3) . . ?
C38 C36 C37 109.5(5) . . ?
C38 C36 C3 109.9(4) . . ?
C37 C36 C3 110.3(4) . . ?
C38 C36 C39 107.7(5) . . ?
C37 C36 C39 107.3(5) . . ?
C3 C36 C39 112.1(4) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C42 C40 C41 112.1(5) . . ?
C42 C40 C5 109.7(4) . . ?
C41 C40 C5 109.8(3) . . ?
C42 C40 C43 107.9(4) . . ?
C41 C40 C43 106.5(5) . . ?
C5 C40 C43 110.7(4) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C47 C44 C45 108.9(5) . . ?
C47 C44 C46 108.7(4) . . ?
C45 C44 C46 108.2(5) . . ?
C47 C44 C32 110.6(3) . . ?
C45 C44 C32 112.2(4) . . ?
C46 C44 C32 108.1(4) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C51 C48 C50 110.4(4) . . ?
C51 C48 C49 107.1(4) . . ?
C50 C48 C49 107.4(4) . . ?
C51 C48 C34 110.0(4) . . ?
C50 C48 C34 109.8(4) . . ?
C49 C48 C34 112.2(3) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
Cl3 C52 Cl2 104.5(7) . . ?
Cl3 C52 H52A 110.9 . . ?
Cl2 C52 H52A 110.9 . . ?
Cl3 C52 H52B 110.9 . . ?
Cl2 C52 H52B 110.9 . . ?
H52A C52 H52B 108.9 . . ?
Cl3' C52' H52C 105.0 . . ?
Cl3' C52' H52D 105.0 . . ?
H52C C52' H52D 105.8 . . ?

_diffrn_measured_fraction_theta_max 0.978
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.978
_refine_diff_density_max         0.936
_refine_diff_density_min         -0.672
_refine_diff_density_rms         0.066

loop_
_geom_extra_tableA_col_1
_geom_extra_tableA_col_2
_geom_extra_tableA_col_3
_geom_extra_tableA_col_4
_geom_extra_tableA_col_5
_geom_extra_tableA_col_6
_geom_extra_tableA_col_7
<i>I</i> <i>J</i> <i>CgI...CgJ</i> 'Dihedral angle' <i>CgI</i>_Perp
<i>CgJ</i>_Perp <i>CgI</i>_Offset
1 2^i^ 5.155(2) 3.4(2) -3.4839(17) -3.701(2) .
2 1^i^ 5.155(2) 3.4(2) -3.700(2) -3.4838(17) .
2 2^i^ 3.804(3) 0 -3.546(2) -3.546(2) 1.378
3 4^ii^ 4.810(2) 3.1(2) -3.3153(16) -3.3681(18) .
4 3^ii^ 4.810(2) 3.1(2) -3.3681(18) -3.3153(16) .
4 4^ii^ 4.430(3) 0 -3.3714(18) -3.3714(18) 2.874

_geom_extra_table_head_A         
;
<b>Table 1. \p...\p interactions (\%A, \%)</b>

<i>Cg1</i>, <i>Cg2</i>, <i>Cg3</i> and <i>Cg4</i> are centroids 
of the rings C9-C18,  C12-C17, C19-C28 and C20-C25  
respectively, <i>CgI...CgJ</i> is the distance between ring centroids. 
The dihedral angle is that between the planes of the rings <i>I</i> 
and <i>J</i>. <i>CgI</i>_Perp is the perpendicular distance of <i>CgI</i> 
from ring <i>J</i>.  <i>CgJ</i>_Perp is the perpendicular distance of 
<i>CgJ</i> from ring <i>I</i>. <i>CgI</i>_Offset is the distance between 
<i>CgI</i> and perpendicular projection of <i>CgJ</i> on ring <i>I</i>.
;
_geom_table_footnote_A           
;
symmetry operators: 
^i^: 2-X,1-Y,2-Z
^ii^: 2-X,2-Y,1-Z
;


loop_
_geom_extra_tableB_col_1
_geom_extra_tableB_col_2
_geom_extra_tableB_col_3
_geom_extra_tableB_col_4
_geom_extra_tableB_col_5
<i>C--H</i> <i>CgJ</i> <i>H...CgJ</i> <i>C--H...CgJ</i> <i>C...CgJ</i>
C23-H23 5^ii^ 2.80 135 3.521(6)


_geom_extra_table_head_B         
;
<b>Table 2. C--H...\p interactions (\%A, \%)</b>

<i>Cg5</i>is centroid of the ring C2-C7, 
<i>H...CgJ</i> and '<i>C...CgJ</i>' are the distances between ring 
centroid and the specified atom H and C respectively. <i>C--H...CgJ</i> 
is the angle between the <i>C--H</i> bond and the ring centroid <i>CgJ</i>.
;
_geom_table_footnote_B           
;
symmetry operators: 
^ii^: 2-X,2-Y,1-Z
;
# start Validation Reply Form
_vrf_PLAT242_wt2251w-shelxl      
;
PROBLEM: Check Low Ueq as Compared to Neighbors for C36, C40, C44
RESPONSE: The atoms C36, C40, C44 were pivot atoms of the tert-butyl
groups, which usually show much smaller thermal parameters than the
terminal methyl-carbons. 
;
_vrf_PLAT411_wt2251w-shelxl      
;
PROBLEM: Short Inter H...H Contact H29 .. H52B .. 2.14 Ang.
RESPONSE: H52B belongs to the solvent dichloromethane molecule which is
shown to be disordered. 
;
_vrf_PLAT601_wt2251w-shelxl      
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of . 40 A**3
RESPONSE: There is a total of 148\%A^3^ of residual solvent accessible void
volume found in the unit cell. The biggest void is about 40\%A^3^. However,
the residual electron density found was mainly around the metal Ir1 and the
disordered solvent, CH~2~Cl~2~, which suggest no missing molecule. Attempt
to place solvent water(O) molecule in the unit cell resulted in significant
increase in R values.
;
_vrf_PLAT002_wt2251w-shelxl      
;
PROBLEM: Number of Distance or Angle Restraints on AtSite 6
RESPONSE: Distance or Angle Restraints were applied on the atoms C52, C52',
Cl2, Cl2', Cl3, Cl3' as shown below.
The bond distances of C52--Cl2 and C52--Cl3 were restrained to
1.73(1)\%A and the bond angle of Cl2--C52--Cl3 restrained to 110(2)\%. The
 bond parameters of C52'--Cl2' and C52'--Cl3' and Cl2'--C52'--Cl3' were
restrained to be similar to that of its disordered counter part.
;
_vrf_PLAT003_wt2251w-shelxl      
;
PROBLEM: Number of Uiso or Uij Restrained Atom Sites .... 8
RESPONSE: Forty-eight of the restraints were related to the refinement of 
eight atoms, Cl2, Cl2', Cl3, Cl3', C41, C45, C52 & C52' using isotropic 
restraints of standard deviation of 0.01 (six restraints for each atom).
;
_vrf_PLAT154_wt2251w-shelxl      
;
PROBLEM: The su's on the Cell Angles are Equal .......... 0.00100 Deg.
RESPONSE: The su's are calculated from the statistical results. It is 
co-incidence that they are equal. 
;
_vrf_PLAT244_wt2251w-shelxl      
;
PROBLEM: Low 'Solvent' Ueq as Compared to Neighbors of C52, C52'
RESPONSE: The atoms C52, C52' were pivot atoms of the dichloromethane
groups, which usually showing smaller thermal parameters than the
terminal chloride.
;
_vrf_PLAT302_wt2251w-shelxl      
;
PROBLEM: Note: Anion/Solvent Disorder ................... 100 Perc.
RESPONSE: The dichloromethane molecule seem to be totally disordered.
;
_vrf_PLAT960_wt2251w-shelxl      
;
PROBLEM: Note: Number of Least-Squares Restraints ....... 54
RESPONSE: A total of 54 restraints have been used in refinement. 
Forty-eight of the restraints were related to the refinement of the atoms
Cl2, Cl2', Cl3, Cl3', C41, C45, C52 & C52' using isotropic restraints of
standard deviation of 0.01.The bond distances of C52--Cl2 and C52--Cl3 were
restrained to 1.73(1)\%A and the bond angle of Cl2--C52--Cl3 restrained to
 110(2)\%. The bond parameters ofC52'--Cl2' and C52'--Cl3' and 
Cl2'--C52'--Cl3' were restrained to be similar to that of its disordered
counter part.
;
# End Validation Reply Form
#---End of CIF
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cxy445_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 1884105'
loop_
_audit_author_name
_audit_author_address
'CHI LUN LEE'
;the University of Hong Kong
Hong Kong
;
_audit_update_record             
;
2018-12-08 deposited with the CCDC.	2019-02-21 downloaded from the CCDC.
;
_audit_creation_date             2016-06-15
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2016.02.24 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C14 H17 Cl2 Ir0.5 N O)'
_chemical_formula_sum            'C28 H34 Cl4 Ir N2 O2'
_chemical_formula_weight         764.57
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'

_cell_length_a                   11.8989(4)
_cell_length_b                   12.7089(4)
_cell_length_c                   23.2281(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3512.60(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9911
_cell_measurement_temperature    100
_cell_measurement_theta_max      67.62
_cell_measurement_theta_min      3.81
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    10.346
_exptl_absorpt_correction_T_max  0.7530
_exptl_absorpt_correction_T_min  0.5420
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0919 before and 0.0591 after correction.
The Ratio of minimum to maximum transmission is 0.7198.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1508
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            30388
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.653
_diffrn_reflns_theta_max         67.653
_diffrn_reflns_theta_min         1.902
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.765
_reflns_Friedel_fraction_full    0.980
_reflns_Friedel_fraction_max     0.980
_reflns_number_gt                5982
_reflns_number_total             6301
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.031
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.089
_refine_ls_abs_structure_details 
;
 Flack x determined using 2490 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.007(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     341
_refine_ls_number_reflns         6301
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0251
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0349P)²+2.8050P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0661
_refine_ls_wR_factor_ref         0.0677
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C3(H3), C17(H17)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C15(H15A,H15B), C16(H16A,H16B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C8(H8), C18(H18), C20(H20), C22(H22)
2.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C26(H26A,H26B,
 H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.5000 0.0000 0.17820(2) 0.01758(9) Uani 1 2 d S T P . .
Cl1 Cl 0.66362(10) 0.10124(9) 0.17658(5) 0.0279(3) Uani 1 1 d . . . . .
Cl2 Cl 0.12639(13) 0.44465(11) 0.14280(6) 0.0430(4) Uani 1 1 d . . . . .
O1 O 0.4335(3) 0.0908(3) 0.11656(13) 0.0215(7) Uani 1 1 d . . . . .
N1 N 0.4400(3) 0.0861(3) 0.24131(16) 0.0192(9) Uani 1 1 d . . . . .
C1 C 0.4889(4) 0.0589(4) 0.40455(17) 0.0257(10) Uani 1 1 d . . . . .
H1A H 0.4446 0.0777 0.4392 0.031 Uiso 1 1 calc R . . . .
H1B H 0.5613 0.0970 0.4065 0.031 Uiso 1 1 calc R . . . .
C2 C 0.4252(4) 0.0934(4) 0.3510(2) 0.0248(11) Uani 1 1 d . . . . .
H2A H 0.4158 0.1708 0.3512 0.030 Uiso 1 1 calc R . . . .
H2B H 0.3496 0.0607 0.3506 0.030 Uiso 1 1 calc R . . . .
C3 C 0.4912(4) 0.0595(4) 0.29761(18) 0.0218(9) Uani 1 1 d . . . . .
H3 H 0.5668 0.0936 0.2994 0.026 Uiso 1 1 calc R . . . .
C4 C 0.3701(4) 0.1630(4) 0.2347(2) 0.0214(10) Uani 1 1 d . . . . .
H4 H 0.3447 0.1974 0.2686 0.026 Uiso 1 1 calc R . . . .
C5 C 0.3268(4) 0.2015(4) 0.1803(2) 0.0227(10) Uani 1 1 d . . . . .
C6 C 0.2519(4) 0.2874(4) 0.1850(2) 0.0274(11) Uani 1 1 d . . . . .
H6 H 0.2298 0.3125 0.2219 0.033 Uiso 1 1 calc R . . . .
C7 C 0.2119(4) 0.3336(4) 0.1369(2) 0.0278(11) Uani 1 1 d . . . . .
C8 C 0.2395(4) 0.2959(5) 0.0822(2) 0.0268(12) Uani 1 1 d . . . . .
H8 H 0.2072 0.3287 0.0494 0.032 Uiso 1 1 calc R . . . .
C9 C 0.3116(4) 0.2128(4) 0.0744(2) 0.0221(10) Uani 1 1 d . . . . .
C10 C 0.3591(4) 0.1650(4) 0.12520(19) 0.0207(10) Uani 1 1 d . . . . .
C11 C 0.3384(4) 0.1701(4) 0.0145(2) 0.0247(11) Uani 1 1 d . . . . .
C12 C 0.2755(5) 0.2300(5) -0.0330(2) 0.0351(13) Uani 1 1 d . . . . .
H12A H 0.1944 0.2221 -0.0273 0.053 Uiso 1 1 calc GR . . . .
H12B H 0.2965 0.2013 -0.0706 0.053 Uiso 1 1 calc GR . . . .
H12C H 0.2956 0.3047 -0.0313 0.053 Uiso 1 1 calc GR . . . .
C13 C 0.3040(5) 0.0535(4) 0.0105(2) 0.0366(13) Uani 1 1 d . . . . .
H13A H 0.3424 0.0135 0.0408 0.055 Uiso 1 1 calc GR . . . .
H13B H 0.3253 0.0256 -0.0272 0.055 Uiso 1 1 calc GR . . . .
H13C H 0.2225 0.0473 0.0156 0.055 Uiso 1 1 calc GR . . . .
C14 C 0.4648(4) 0.1839(5) 0.0011(2) 0.0343(13) Uani 1 1 d . . . . .
H14A H 0.4850 0.2584 0.0044 0.051 Uiso 1 1 calc GR . . . .
H14B H 0.4803 0.1592 -0.0380 0.051 Uiso 1 1 calc GR . . . .
H14C H 0.5092 0.1427 0.0286 0.051 Uiso 1 1 calc GR . . . .
Ir2 Ir 0.5000 0.5000 0.32340(2) 0.01771(9) Uani 1 2 d S T P . .
Cl3 Cl 0.35089(10) 0.38201(9) 0.32622(5) 0.0270(3) Uani 1 1 d . . . . .
Cl4 Cl 0.87271(10) 0.05324(10) 0.35984(5) 0.0328(3) Uani 1 1 d . . . . .
O2 O 0.5785(3) 0.4191(3) 0.38531(13) 0.0233(7) Uani 1 1 d . . . . .
N2 N 0.5753(4) 0.4225(3) 0.26056(16) 0.0207(9) Uani 1 1 d . . . . .
C15 C 0.5561(5) 0.4710(4) 0.09708(19) 0.0299(12) Uani 1 1 d . . . . .
H15A H 0.5598 0.4244 0.0630 0.036 Uiso 1 1 calc R . . . .
H15B H 0.6178 0.5229 0.0939 0.036 Uiso 1 1 calc R . . . .
C16 C 0.5736(4) 0.4054(4) 0.15111(19) 0.0247(11) Uani 1 1 d . . . . .
H16A H 0.5188 0.3468 0.1519 0.030 Uiso 1 1 calc R . . . .
H16B H 0.6501 0.3749 0.1510 0.030 Uiso 1 1 calc R . . . .
C17 C 0.5582(4) 0.4737(4) 0.20385(18) 0.0225(10) Uani 1 1 d . . . . .
H17 H 0.6149 0.5316 0.2010 0.027 Uiso 1 1 calc R . . . .
C18 C 0.6395(4) 0.3416(4) 0.2678(2) 0.0220(10) Uani 1 1 d . . . . .
H18 H 0.6673 0.3083 0.2341 0.026 Uiso 1 1 calc R . . . .
C19 C 0.6723(4) 0.2977(3) 0.3213(2) 0.0212(10) Uani 1 1 d . . . . .
C20 C 0.7446(4) 0.2090(4) 0.3172(2) 0.0231(10) Uani 1 1 d . . . . .
H20 H 0.7625 0.1806 0.2804 0.028 Uiso 1 1 calc R . . . .
C21 C 0.7883(4) 0.1645(4) 0.3656(2) 0.0250(11) Uani 1 1 d . . . . .
C22 C 0.7654(4) 0.2065(4) 0.4199(2) 0.0211(10) Uani 1 1 d . . . . .
H22 H 0.7987 0.1748 0.4528 0.025 Uiso 1 1 calc R . . . .
C23 C 0.6958(4) 0.2925(4) 0.4274(2) 0.0186(10) Uani 1 1 d . . . . .
C24 C 0.6450(4) 0.3386(3) 0.37774(19) 0.0192(10) Uani 1 1 d . . . . .
C25 C 0.6736(4) 0.3381(4) 0.4876(2) 0.0239(11) Uani 1 1 d . . . . .
C26 C 0.7342(4) 0.2761(4) 0.5347(2) 0.0263(11) Uani 1 1 d . . . . .
H26A H 0.7078 0.2030 0.5344 0.039 Uiso 1 1 calc GR . . . .
H26B H 0.7182 0.3078 0.5723 0.039 Uiso 1 1 calc GR . . . .
H26C H 0.8153 0.2777 0.5275 0.039 Uiso 1 1 calc GR . . . .
C27 C 0.7179(5) 0.4517(4) 0.4887(2) 0.0296(11) Uani 1 1 d . . . . .
H27A H 0.7978 0.4520 0.4784 0.044 Uiso 1 1 calc GR . . . .
H27B H 0.7084 0.4811 0.5274 0.044 Uiso 1 1 calc GR . . . .
H27C H 0.6758 0.4943 0.4609 0.044 Uiso 1 1 calc GR . . . .
C28 C 0.5474(4) 0.3350(4) 0.5015(2) 0.0269(11) Uani 1 1 d . . . . .
H28A H 0.5057 0.3735 0.4718 0.040 Uiso 1 1 calc GR . . . .
H28B H 0.5341 0.3678 0.5391 0.040 Uiso 1 1 calc GR . . . .
H28C H 0.5217 0.2618 0.5025 0.040 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 Cl1 2.3339(11) 2_655 ?
Ir1 Cl1 2.3339(11) . ?
Ir1 O1 2.002(3) 2_655 ?
Ir1 O1 2.002(3) . ?
Ir1 N1 1.964(4) . ?
Ir1 N1 1.964(4) 2_655 ?
Cl2 C7 1.745(5) . ?
O1 C10 1.308(6) . ?
N1 C3 1.482(5) . ?
N1 C4 1.292(6) . ?
C1 C1 1.521(10) 2_655 ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.520(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.530(6) . ?
C3 C3 1.526(9) 2_655 ?
C3 H3 1.0000 . ?
C4 H4 0.9500 . ?
C4 C5 1.449(6) . ?
C5 C6 1.414(6) . ?
C5 C10 1.416(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.349(7) . ?
C7 C8 1.397(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.372(7) . ?
C9 C10 1.444(6) . ?
C9 C11 1.527(7) . ?
C11 C12 1.534(7) . ?
C11 C13 1.540(7) . ?
C11 C14 1.545(7) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
Ir2 Cl3 2.3240(11) . ?
Ir2 Cl3 2.3239(11) 2_665 ?
Ir2 O2 1.999(3) 2_665 ?
Ir2 O2 1.999(3) . ?
Ir2 N2 1.976(4) 2_665 ?
Ir2 N2 1.976(4) . ?
Cl4 C21 1.739(5) . ?
O2 C24 1.306(6) . ?
N2 C17 1.483(6) . ?
N2 C18 1.293(6) . ?
C15 C15 1.526(10) 2_665 ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.521(6) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.513(6) . ?
C17 C17 1.538(9) 2_665 ?
C17 H17 1.0000 . ?
C18 H18 0.9500 . ?
C18 C19 1.417(6) . ?
C19 C20 1.422(6) . ?
C19 C24 1.447(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.362(7) . ?
C21 C22 1.396(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.382(7) . ?
C23 C24 1.428(6) . ?
C23 C25 1.538(6) . ?
C25 C26 1.528(6) . ?
C25 C27 1.536(7) . ?
C25 C28 1.536(7) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Ir1 Cl1 178.15(6) . 2_655 ?
O1 Ir1 Cl1 90.03(10) 2_655 2_655 ?
O1 Ir1 Cl1 88.65(10) . 2_655 ?
O1 Ir1 Cl1 88.65(10) 2_655 . ?
O1 Ir1 Cl1 90.03(10) . . ?
O1 Ir1 O1 88.68(18) 2_655 . ?
N1 Ir1 Cl1 90.47(12) . . ?
N1 Ir1 Cl1 90.47(12) 2_655 2_655 ?
N1 Ir1 Cl1 90.91(12) 2_655 . ?
N1 Ir1 Cl1 90.91(12) . 2_655 ?
N1 Ir1 O1 93.96(13) 2_655 2_655 ?
N1 Ir1 O1 177.22(15) 2_655 . ?
N1 Ir1 O1 93.96(13) . . ?
N1 Ir1 O1 177.22(15) . 2_655 ?
N1 Ir1 N1 83.4(2) 2_655 . ?
C10 O1 Ir1 125.0(3) . . ?
C3 N1 Ir1 112.5(3) . . ?
C4 N1 Ir1 124.5(3) . . ?
C4 N1 C3 122.8(4) . . ?
C1 C1 H1A 109.3 2_655 . ?
C1 C1 H1B 109.3 2_655 . ?
H1A C1 H1B 107.9 . . ?
C2 C1 C1 111.7(3) . 2_655 ?
C2 C1 H1A 109.3 . . ?
C2 C1 H1B 109.3 . . ?
C1 C2 H2A 109.9 . . ?
C1 C2 H2B 109.9 . . ?
C1 C2 C3 109.0(4) . . ?
H2A C2 H2B 108.3 . . ?
C3 C2 H2A 109.9 . . ?
C3 C2 H2B 109.9 . . ?
N1 C3 C2 116.1(4) . . ?
N1 C3 C3 106.4(3) . 2_655 ?
N1 C3 H3 107.8 . . ?
C2 C3 H3 107.8 . . ?
C3 C3 C2 110.5(3) 2_655 . ?
C3 C3 H3 107.8 2_655 . ?
N1 C4 H4 117.0 . . ?
N1 C4 C5 126.0(4) . . ?
C5 C4 H4 117.0 . . ?
C6 C5 C4 114.7(5) . . ?
C6 C5 C10 119.6(4) . . ?
C10 C5 C4 125.5(4) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 C5 119.7(5) . . ?
C7 C6 H6 120.2 . . ?
C6 C7 Cl2 119.5(4) . . ?
C6 C7 C8 121.4(5) . . ?
C8 C7 Cl2 119.1(4) . . ?
C7 C8 H8 118.9 . . ?
C9 C8 C7 122.1(5) . . ?
C9 C8 H8 118.9 . . ?
C8 C9 C10 117.4(5) . . ?
C8 C9 C11 121.7(4) . . ?
C10 C9 C11 120.9(4) . . ?
O1 C10 C5 124.0(4) . . ?
O1 C10 C9 116.3(4) . . ?
C5 C10 C9 119.7(4) . . ?
C9 C11 C12 112.1(4) . . ?
C9 C11 C13 109.9(4) . . ?
C9 C11 C14 110.2(4) . . ?
C12 C11 C13 107.8(4) . . ?
C12 C11 C14 105.9(4) . . ?
C13 C11 C14 110.8(5) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Cl3 Ir2 Cl3 176.77(6) 2_665 . ?
O2 Ir2 Cl3 87.42(10) 2_665 . ?
O2 Ir2 Cl3 90.26(10) . . ?
O2 Ir2 Cl3 90.26(10) 2_665 2_665 ?
O2 Ir2 Cl3 87.42(10) . 2_665 ?
O2 Ir2 O2 88.01(18) 2_665 . ?
N2 Ir2 Cl3 92.60(13) 2_665 2_665 ?
N2 Ir2 Cl3 89.79(13) 2_665 . ?
N2 Ir2 Cl3 89.79(13) . 2_665 ?
N2 Ir2 Cl3 92.60(13) . . ?
N2 Ir2 O2 178.35(16) . 2_665 ?
N2 Ir2 O2 93.64(14) 2_665 2_665 ?
N2 Ir2 O2 93.64(14) . . ?
N2 Ir2 O2 178.35(16) 2_665 . ?
N2 Ir2 N2 84.7(2) . 2_665 ?
C24 O2 Ir2 126.1(3) . . ?
C17 N2 Ir2 112.1(3) . . ?
C18 N2 Ir2 124.7(3) . . ?
C18 N2 C17 123.1(4) . . ?
C15 C15 H15A 109.1 2_665 . ?
C15 C15 H15B 109.1 2_665 . ?
H15A C15 H15B 107.8 . . ?
C16 C15 C15 112.6(4) . 2_665 ?
C16 C15 H15A 109.1 . . ?
C16 C15 H15B 109.1 . . ?
C15 C16 H16A 109.7 . . ?
C15 C16 H16B 109.7 . . ?
H16A C16 H16B 108.2 . . ?
C17 C16 C15 109.7(4) . . ?
C17 C16 H16A 109.7 . . ?
C17 C16 H16B 109.7 . . ?
N2 C17 C16 116.8(4) . . ?
N2 C17 C17 108.3(3) . 2_665 ?
N2 C17 H17 106.7 . . ?
C16 C17 C17 111.0(3) . 2_665 ?
C16 C17 H17 106.7 . . ?
C17 C17 H17 106.7 2_665 . ?
N2 C18 H18 116.9 . . ?
N2 C18 C19 126.1(4) . . ?
C19 C18 H18 116.9 . . ?
C18 C19 C20 114.8(4) . . ?
C18 C19 C24 126.3(4) . . ?
C20 C19 C24 118.8(4) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.3(5) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 Cl4 119.6(4) . . ?
C20 C21 C22 120.9(4) . . ?
C22 C21 Cl4 119.5(4) . . ?
C21 C22 H22 118.9 . . ?
C23 C22 C21 122.2(4) . . ?
C23 C22 H22 118.9 . . ?
C22 C23 C24 118.5(4) . . ?
C22 C23 C25 121.1(4) . . ?
C24 C23 C25 120.4(4) . . ?
O2 C24 C19 122.6(4) . . ?
O2 C24 C23 118.0(4) . . ?
C23 C24 C19 119.3(4) . . ?
C26 C25 C23 112.0(4) . . ?
C26 C25 C27 108.1(4) . . ?
C26 C25 C28 107.3(4) . . ?
C27 C25 C23 108.0(4) . . ?
C27 C25 C28 110.9(4) . . ?
C28 C25 C23 110.5(4) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cxy418_0m
_database_code_depnum_ccdc_archive 'CCDC 1884103'
loop_
_audit_author_name
_audit_author_address
'CHI LUN LEE'
;the University of Hong Kong
Hong Kong
;
_audit_update_record             
;
2018-12-08 deposited with the CCDC.	2019-02-21 downloaded from the CCDC.
;
_audit_creation_date             2016-05-17
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2016.02.24 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H52 Cl2 Ir N2 O2, 2(C H2 Cl2)'
_chemical_formula_sum            'C38 H56 Cl6 Ir N2 O2'
_chemical_formula_weight         977.74
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   12.6783(7)
_cell_length_b                   12.9154(7)
_cell_length_c                   14.6274(8)
_cell_angle_alpha                81.8890(10)
_cell_angle_beta                 73.0200(10)
_cell_angle_gamma                65.1680(10)
_cell_volume                     2078.5(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9839
_cell_measurement_temperature    100
_cell_measurement_theta_max      67.50
_cell_measurement_theta_min      3.98
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    10.031
_exptl_absorpt_correction_T_max  0.5207
_exptl_absorpt_correction_T_min  0.3098
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1010 before and 0.0683 after correction.
The Ratio of minimum to maximum transmission is 0.5950.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             986
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_av_unetI/netI     0.0516
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            37568
_diffrn_reflns_point_group_measured_fraction_full 0.872
_diffrn_reflns_point_group_measured_fraction_max 0.872
_diffrn_reflns_theta_full        67.640
_diffrn_reflns_theta_max         67.640
_diffrn_reflns_theta_min         3.160
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.779
_reflns_Friedel_fraction_full    0.764
_reflns_Friedel_fraction_max     0.764
_reflns_number_gt                12986
_reflns_number_total             13132
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.372
_refine_diff_density_min         -0.731
_refine_diff_density_rms         0.117
_refine_ls_abs_structure_details 
;
 Flack x determined using 5582 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.035(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     907
_refine_ls_number_reflns         13132
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0331
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0608P)²+1.4244P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0900
_refine_ls_wR_factor_ref         0.0904
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C8(H8), C13(H13), C44(H44), C49(H49)
2.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C45(H45A,H45B),
 C46(H46A,H46B), C47(H47A,H47B), C48(H48A,H48B), C75(H75A,H75B), C74(H74A,H74B),
  C73(H73A,H73B), C76(H76A,H76B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7), C14(H14), C16(H16), C18(H18), C39(H39), C41(H41),
 C43(H43), C50(H50), C52(H52), C54(H54)
2.d Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,
 H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C31(H31A,
 H31B,H31C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C),
 C36(H36A,H36B,H36C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,
 H60C), C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C66(H66A,
 H66B,H66C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C), C70(H70A,H70B,H70C),
 C71(H71A,H71B,H71C), C72(H72A,H72B,H72C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Ir01 Ir 1.04212(2) 0.77860(2) 0.38305(2) 0.01127(9) Uani 1 1 d . . . . .
Cl1 Cl 0.8841(2) 0.9575(2) 0.3913(2) 0.0197(5) Uani 1 1 d . . . . .
Cl2 Cl 1.2049(2) 0.6001(2) 0.3692(2) 0.0177(5) Uani 1 1 d . . . . .
O1 O 0.9876(6) 0.7414(6) 0.2812(5) 0.0152(14) Uani 1 1 d . . . . .
O2 O 1.1451(6) 0.8397(6) 0.2797(6) 0.0159(15) Uani 1 1 d . . . . .
N1 N 0.9359(7) 0.7252(7) 0.4885(6) 0.0138(17) Uani 1 1 d . . . . .
N2 N 1.0911(7) 0.8154(7) 0.4861(7) 0.0151(18) Uani 1 1 d . . . . .
C1 C 0.8973(9) 0.7116(7) 0.2948(7) 0.016(2) Uani 1 1 d . . . . .
C2 C 0.8571(7) 0.7080(7) 0.2147(7) 0.0157(17) Uani 1 1 d . . . . .
C3 C 0.7591(8) 0.6797(7) 0.2308(7) 0.0169(18) Uani 1 1 d . . . . .
H3 H 0.7340 0.6761 0.1766 0.020 Uiso 1 1 calc R . . . .
C4 C 0.6935(8) 0.6557(7) 0.3215(7) 0.0181(18) Uani 1 1 d . . . . .
C5 C 0.7368(8) 0.6534(7) 0.3981(7) 0.0189(19) Uani 1 1 d . . . . .
H5 H 0.6991 0.6318 0.4594 0.023 Uiso 1 1 calc R . . . .
C6 C 0.8360(8) 0.6821(7) 0.3884(7) 0.0142(19) Uani 1 1 d . . . . .
C7 C 0.8601(9) 0.6893(8) 0.4768(8) 0.016(2) Uani 1 1 d . . . . .
H7 H 0.8152 0.6649 0.5329 0.019 Uiso 1 1 calc R . . . .
C8 C 0.9311(6) 0.7596(6) 0.5823(5) 0.0150(14) Uani 1 1 d . . . . .
H8 H 0.8711 0.8404 0.5924 0.018 Uiso 1 1 calc R . . . .
C9 C 0.8943(8) 0.6878(7) 0.6694(7) 0.0175(18) Uani 1 1 d . . . . .
H9A H 0.8140 0.6904 0.6732 0.021 Uiso 1 1 calc R . . . .
H9B H 0.9528 0.6073 0.6624 0.021 Uiso 1 1 calc R . . . .
C10 C 0.8911(7) 0.7350(7) 0.7593(6) 0.0220(16) Uani 1 1 d . . . . .
H10A H 0.8704 0.6871 0.8148 0.026 Uiso 1 1 calc R . . . .
H10B H 0.8272 0.8131 0.7687 0.026 Uiso 1 1 calc R . . . .
C11 C 1.0108(7) 0.7389(7) 0.7561(6) 0.0235(17) Uani 1 1 d . . . . .
H11A H 1.0733 0.6602 0.7540 0.028 Uiso 1 1 calc R . . . .
H11B H 1.0027 0.7745 0.8148 0.028 Uiso 1 1 calc R . . . .
C12 C 1.0498(8) 0.8075(8) 0.6678(7) 0.024(2) Uani 1 1 d . . . . .
H12A H 0.9920 0.8883 0.6729 0.028 Uiso 1 1 calc R . . . .
H12B H 1.1302 0.8046 0.6643 0.028 Uiso 1 1 calc R . . . .
C13 C 1.0543(6) 0.7575(6) 0.5784(5) 0.0168(15) Uani 1 1 d . . . . .
H13 H 1.1129 0.6759 0.5755 0.020 Uiso 1 1 calc R . . . .
C14 C 1.1577(9) 0.8738(8) 0.4744(8) 0.019(2) Uani 1 1 d . . . . .
H14 H 1.1726 0.8886 0.5301 0.023 Uiso 1 1 calc R . . . .
C15 C 1.2092(8) 0.9167(7) 0.3864(7) 0.013(2) Uani 1 1 d . . . . .
C16 C 1.2793(9) 0.9756(8) 0.3918(8) 0.020(2) Uani 1 1 d . . . . .
H16 H 1.2832 0.9875 0.4532 0.024 Uiso 1 1 calc R . . . .
C17 C 1.3413(7) 1.0160(7) 0.3135(7) 0.0172(18) Uani 1 1 d . . . . .
C18 C 1.3311(7) 0.9981(7) 0.2231(7) 0.0163(18) Uani 1 1 d . . . . .
H18 H 1.3737 1.0259 0.1677 0.020 Uiso 1 1 calc R . . . .
C19 C 1.2642(7) 0.9437(7) 0.2102(7) 0.0169(18) Uani 1 1 d . . . . .
C20 C 1.2035(10) 0.8973(9) 0.2930(9) 0.015(2) Uani 1 1 d . . . . .
C21 C 0.9175(9) 0.7404(8) 0.1149(7) 0.020(2) Uani 1 1 d . . . . .
C22 C 0.8991(10) 0.8664(7) 0.1124(7) 0.0227(19) Uani 1 1 d . . . . .
H22A H 0.9364 0.8771 0.1583 0.034 Uiso 1 1 calc GR . . . .
H22B H 0.8128 0.9148 0.1294 0.034 Uiso 1 1 calc GR . . . .
H22C H 0.9364 0.8874 0.0480 0.034 Uiso 1 1 calc GR . . . .
C23 C 1.0517(8) 0.6617(8) 0.0870(7) 0.024(2) Uani 1 1 d . . . . .
H23A H 1.0608 0.5825 0.0866 0.036 Uiso 1 1 calc GR . . . .
H23B H 1.0906 0.6684 0.1334 0.036 Uiso 1 1 calc GR . . . .
H23C H 1.0894 0.6838 0.0231 0.036 Uiso 1 1 calc GR . . . .
C24 C 0.8619(9) 0.7298(9) 0.0382(8) 0.027(2) Uani 1 1 d . . . . .
H24A H 0.9055 0.7478 -0.0249 0.041 Uiso 1 1 calc GR . . . .
H24B H 0.7772 0.7830 0.0515 0.041 Uiso 1 1 calc GR . . . .
H24C H 0.8676 0.6516 0.0390 0.041 Uiso 1 1 calc GR . . . .
C25 C 0.5848(8) 0.6273(7) 0.3329(7) 0.0190(19) Uani 1 1 d . . . . .
C26 C 0.4929(9) 0.6698(9) 0.4306(8) 0.026(2) Uani 1 1 d . . . . .
H26A H 0.5292 0.6282 0.4825 0.039 Uiso 1 1 calc GR . . . .
H26B H 0.4209 0.6563 0.4352 0.039 Uiso 1 1 calc GR . . . .
H26C H 0.4704 0.7516 0.4356 0.039 Uiso 1 1 calc GR . . . .
C27 C 0.6252(9) 0.4987(8) 0.3311(8) 0.027(2) Uani 1 1 d . . . . .
H27A H 0.6697 0.4621 0.3797 0.041 Uiso 1 1 calc GR . . . .
H27B H 0.6775 0.4708 0.2678 0.041 Uiso 1 1 calc GR . . . .
H27C H 0.5546 0.4802 0.3447 0.041 Uiso 1 1 calc GR . . . .
C28 C 0.5210(8) 0.6839(8) 0.2543(7) 0.023(2) Uani 1 1 d . . . . .
H28A H 0.4534 0.6621 0.2626 0.035 Uiso 1 1 calc GR . . . .
H28B H 0.5776 0.6589 0.1918 0.035 Uiso 1 1 calc GR . . . .
H28C H 0.4909 0.7670 0.2578 0.035 Uiso 1 1 calc GR . . . .
C29 C 1.4243(8) 1.0718(8) 0.3193(7) 0.020(2) Uani 1 1 d . . . . .
C30 C 1.3795(9) 1.1322(8) 0.4153(8) 0.028(2) Uani 1 1 d . . . . .
H30A H 1.2958 1.1868 0.4235 0.043 Uiso 1 1 calc GR . . . .
H30B H 1.4297 1.1727 0.4157 0.043 Uiso 1 1 calc GR . . . .
H30C H 1.3847 1.0754 0.4677 0.043 Uiso 1 1 calc GR . . . .
C31 C 1.4292(9) 1.1614(8) 0.2404(7) 0.025(2) Uani 1 1 d . . . . .
H31A H 1.4679 1.1243 0.1783 0.038 Uiso 1 1 calc GR . . . .
H31B H 1.4756 1.2011 0.2510 0.038 Uiso 1 1 calc GR . . . .
H31C H 1.3473 1.2166 0.2411 0.038 Uiso 1 1 calc GR . . . .
C32 C 1.5507(9) 0.9782(9) 0.3127(10) 0.038(3) Uani 1 1 d . . . . .
H32A H 1.5471 0.9228 0.3655 0.057 Uiso 1 1 calc GR . . . .
H32B H 1.6049 1.0125 0.3167 0.057 Uiso 1 1 calc GR . . . .
H32C H 1.5806 0.9394 0.2517 0.057 Uiso 1 1 calc GR . . . .
C33 C 1.2552(8) 0.9294(8) 0.1106(6) 0.0192(18) Uani 1 1 d . . . . .
C34 C 1.1248(9) 0.9902(8) 0.1056(7) 0.024(2) Uani 1 1 d . . . . .
H34A H 1.0963 1.0717 0.1167 0.035 Uiso 1 1 calc GR . . . .
H34B H 1.0749 0.9578 0.1547 0.035 Uiso 1 1 calc GR . . . .
H34C H 1.1191 0.9801 0.0423 0.035 Uiso 1 1 calc GR . . . .
C35 C 1.3312(10) 0.9794(9) 0.0305(7) 0.031(2) Uani 1 1 d . . . . .
H35A H 1.4152 0.9433 0.0335 0.046 Uiso 1 1 calc GR . . . .
H35B H 1.3007 1.0618 0.0386 0.046 Uiso 1 1 calc GR . . . .
H35C H 1.3260 0.9649 -0.0317 0.046 Uiso 1 1 calc GR . . . .
C36 C 1.3034(9) 0.8018(8) 0.0883(8) 0.027(2) Uani 1 1 d . . . . .
H36A H 1.2985 0.7944 0.0240 0.040 Uiso 1 1 calc GR . . . .
H36B H 1.2550 0.7663 0.1352 0.040 Uiso 1 1 calc GR . . . .
H36C H 1.3874 0.7636 0.0914 0.040 Uiso 1 1 calc GR . . . .
Ir02 Ir -0.05926(2) 0.28883(2) 0.62379(2) 0.01103(9) Uani 1 1 d . . . . .
Cl3 Cl -0.2387(2) 0.4527(2) 0.6363(2) 0.0185(5) Uani 1 1 d . . . . .
Cl4 Cl 0.1180(2) 0.1261(2) 0.6144(2) 0.0182(5) Uani 1 1 d . . . . .
O3 O -0.1457(6) 0.2081(6) 0.7247(5) 0.0145(14) Uani 1 1 d . . . . .
O4 O -0.0197(6) 0.3450(6) 0.7251(6) 0.0160(14) Uani 1 1 d . . . . .
N3 N -0.0885(7) 0.2342(7) 0.5186(7) 0.0149(17) Uani 1 1 d . . . . .
N4 N 0.0255(8) 0.3618(7) 0.5197(7) 0.0164(18) Uani 1 1 d . . . . .
C37 C -0.2147(9) 0.1634(8) 0.7089(9) 0.015(2) Uani 1 1 d . . . . .
C38 C -0.2807(7) 0.1221(7) 0.7939(6) 0.0143(17) Uani 1 1 d . . . . .
C39 C -0.3523(7) 0.0720(7) 0.7782(7) 0.0176(18) Uani 1 1 d . . . . .
H39 H -0.3968 0.0450 0.8328 0.021 Uiso 1 1 calc R . . . .
C40 C -0.3644(8) 0.0583(7) 0.6904(7) 0.0169(18) Uani 1 1 d . . . . .
C41 C -0.2994(8) 0.0971(7) 0.6108(7) 0.0157(18) Uani 1 1 d . . . . .
H41 H -0.3045 0.0878 0.5492 0.019 Uiso 1 1 calc R . . . .
C42 C -0.2252(8) 0.1507(7) 0.6191(8) 0.016(2) Uani 1 1 d . . . . .
C43 C -0.1596(8) 0.1823(8) 0.5288(7) 0.0146(19) Uani 1 1 d . . . . .
H43 H -0.1693 0.1634 0.4722 0.017 Uiso 1 1 calc R . . . .
C44 C -0.0119(6) 0.2517(6) 0.4238(5) 0.0144(14) Uani 1 1 d . . . . .
H44 H 0.0710 0.1910 0.4179 0.017 Uiso 1 1 calc R . . . .
C45 C -0.0504(7) 0.2451(7) 0.3378(6) 0.0137(16) Uani 1 1 d . . . . .
H45A H -0.1348 0.2998 0.3437 0.016 Uiso 1 1 calc R . . . .
H45B H -0.0459 0.1674 0.3339 0.016 Uiso 1 1 calc R . . . .
C46 C 0.0316(7) 0.2731(6) 0.2471(5) 0.0179(15) Uani 1 1 d . . . . .
H46A H 0.1140 0.2128 0.2376 0.022 Uiso 1 1 calc R . . . .
H46B H 0.0022 0.2735 0.1913 0.022 Uiso 1 1 calc R . . . .
C47 C 0.0356(7) 0.3873(7) 0.2521(5) 0.0200(16) Uani 1 1 d . . . . .
H47A H -0.0453 0.4485 0.2552 0.024 Uiso 1 1 calc R . . . .
H47B H 0.0921 0.4004 0.1934 0.024 Uiso 1 1 calc R . . . .
C48 C 0.0760(8) 0.3927(7) 0.3402(7) 0.0168(18) Uani 1 1 d . . . . .
H48A H 0.1599 0.3367 0.3342 0.020 Uiso 1 1 calc R . . . .
H48B H 0.0734 0.4697 0.3439 0.020 Uiso 1 1 calc R . . . .
C49 C -0.0051(6) 0.3669(6) 0.4299(5) 0.0147(14) Uani 1 1 d . . . . .
H49 H -0.0879 0.4277 0.4358 0.018 Uiso 1 1 calc R . . . .
C50 C 0.1076(9) 0.3954(8) 0.5291(8) 0.015(2) Uani 1 1 d . . . . .
H50 H 0.1485 0.4242 0.4733 0.018 Uiso 1 1 calc R . . . .
C51 C 0.1390(8) 0.3921(8) 0.6143(7) 0.014(2) Uani 1 1 d . . . . .
C52 C 0.2414(8) 0.4171(7) 0.6047(7) 0.0161(17) Uani 1 1 d . . . . .
H52 H 0.2816 0.4350 0.5429 0.019 Uiso 1 1 calc R . . . .
C53 C 0.2840(7) 0.4164(7) 0.6802(6) 0.0126(16) Uani 1 1 d . . . . .
C54 C 0.2201(8) 0.3933(7) 0.7714(7) 0.0173(18) Uani 1 1 d . . . . .
H54 H 0.2477 0.3945 0.8249 0.021 Uiso 1 1 calc R . . . .
C55 C 0.1196(7) 0.3690(6) 0.7880(6) 0.0129(16) Uani 1 1 d . . . . .
C56 C 0.0778(8) 0.3676(7) 0.7083(8) 0.013(2) Uani 1 1 d . . . . .
C57 C -0.2712(8) 0.1337(7) 0.8918(7) 0.0190(19) Uani 1 1 d . . . . .
C58 C -0.3108(9) 0.2616(8) 0.9124(7) 0.0219(19) Uani 1 1 d . . . . .
H58A H -0.3145 0.2691 0.9792 0.033 Uiso 1 1 calc GR . . . .
H58B H -0.3904 0.3063 0.9010 0.033 Uiso 1 1 calc GR . . . .
H58C H -0.2524 0.2899 0.8701 0.033 Uiso 1 1 calc GR . . . .
C59 C -0.1392(8) 0.0636(8) 0.8981(7) 0.0216(19) Uani 1 1 d . . . . .
H59A H -0.1179 -0.0176 0.8911 0.032 Uiso 1 1 calc GR . . . .
H59B H -0.1316 0.0754 0.9602 0.032 Uiso 1 1 calc GR . . . .
H59C H -0.0849 0.0889 0.8469 0.032 Uiso 1 1 calc GR . . . .
C60 C -0.3508(9) 0.0876(10) 0.9706(8) 0.032(2) Uani 1 1 d . . . . .
H60A H -0.3288 0.0073 0.9589 0.048 Uiso 1 1 calc GR . . . .
H60B H -0.4353 0.1320 0.9708 0.048 Uiso 1 1 calc GR . . . .
H60C H -0.3393 0.0938 1.0327 0.048 Uiso 1 1 calc GR . . . .
C61 C -0.4494(8) 0.0052(7) 0.6813(7) 0.0178(18) Uani 1 1 d . . . . .
C62 C -0.4128(9) -0.0444(9) 0.5818(8) 0.032(2) Uani 1 1 d . . . . .
H62A H -0.4259 0.0178 0.5339 0.048 Uiso 1 1 calc GR . . . .
H62B H -0.4615 -0.0864 0.5815 0.048 Uiso 1 1 calc GR . . . .
H62C H -0.3275 -0.0963 0.5666 0.048 Uiso 1 1 calc GR . . . .
C63 C -0.4474(10) -0.0923(9) 0.7539(9) 0.034(2) Uani 1 1 d . . . . .
H63A H -0.3647 -0.1496 0.7453 0.051 Uiso 1 1 calc GR . . . .
H63B H -0.4984 -0.1274 0.7443 0.051 Uiso 1 1 calc GR . . . .
H63C H -0.4779 -0.0626 0.8187 0.051 Uiso 1 1 calc GR . . . .
C64 C -0.5765(8) 0.0985(8) 0.6984(10) 0.035(3) Uani 1 1 d . . . . .
H64A H -0.6051 0.1223 0.7651 0.052 Uiso 1 1 calc GR . . . .
H64B H -0.6303 0.0689 0.6855 0.052 Uiso 1 1 calc GR . . . .
H64C H -0.5758 0.1640 0.6558 0.052 Uiso 1 1 calc GR . . . .
C65 C 0.3966(8) 0.4397(7) 0.6671(7) 0.0199(19) Uani 1 1 d . . . . .
C66 C 0.4866(8) 0.3972(9) 0.5712(8) 0.026(2) Uani 1 1 d . . . . .
H66A H 0.4497 0.4373 0.5192 0.038 Uiso 1 1 calc GR . . . .
H66B H 0.5101 0.3150 0.5674 0.038 Uiso 1 1 calc GR . . . .
H66C H 0.5581 0.4120 0.5656 0.038 Uiso 1 1 calc GR . . . .
C67 C 0.3578(9) 0.5698(8) 0.6718(9) 0.027(2) Uani 1 1 d . . . . .
H67A H 0.2955 0.5984 0.7312 0.041 Uiso 1 1 calc GR . . . .
H67B H 0.3258 0.6079 0.6170 0.041 Uiso 1 1 calc GR . . . .
H67C H 0.4275 0.5856 0.6702 0.041 Uiso 1 1 calc GR . . . .
C68 C 0.4620(8) 0.3816(8) 0.7462(8) 0.026(2) Uani 1 1 d . . . . .
H68A H 0.5436 0.3797 0.7260 0.039 Uiso 1 1 calc GR . . . .
H68B H 0.4662 0.3035 0.7577 0.039 Uiso 1 1 calc GR . . . .
H68C H 0.4176 0.4247 0.8052 0.039 Uiso 1 1 calc GR . . . .
C69 C 0.0598(9) 0.3373(8) 0.8906(7) 0.0185(19) Uani 1 1 d . . . . .
C70 C 0.1191(10) 0.3436(10) 0.9635(7) 0.032(2) Uani 1 1 d . . . . .
H70A H 0.2064 0.3015 0.9410 0.048 Uiso 1 1 calc GR . . . .
H70B H 0.0887 0.3099 1.0242 0.048 Uiso 1 1 calc GR . . . .
H70C H 0.1010 0.4236 0.9728 0.048 Uiso 1 1 calc GR . . . .
C71 C -0.0750(8) 0.4211(9) 0.9198(7) 0.027(2) Uani 1 1 d . . . . .
H71A H -0.0812 0.4999 0.9091 0.041 Uiso 1 1 calc GR . . . .
H71B H -0.1096 0.4089 0.9876 0.041 Uiso 1 1 calc GR . . . .
H71C H -0.1190 0.4073 0.8811 0.041 Uiso 1 1 calc GR . . . .
C72 C 0.0693(9) 0.2153(8) 0.8910(8) 0.024(2) Uani 1 1 d . . . . .
H72A H 0.0280 0.2104 0.8457 0.036 Uiso 1 1 calc GR . . . .
H72B H 0.0317 0.1944 0.9554 0.036 Uiso 1 1 calc GR . . . .
H72C H 0.1542 0.1630 0.8723 0.036 Uiso 1 1 calc GR . . . .
Cl9 Cl 0.3244(2) -0.14836(19) 0.6697(2) 0.0268(5) Uani 1 1 d . . . . .
Cl10 Cl 0.1826(3) -0.1710(2) 0.8635(2) 0.0375(6) Uani 1 1 d . . . . .
C75 C 0.2226(12) -0.0769(9) 0.7781(9) 0.042(3) Uani 1 1 d . . . . .
H75A H 0.2612 -0.0395 0.8043 0.050 Uiso 1 1 calc R . . . .
H75B H 0.1491 -0.0168 0.7633 0.050 Uiso 1 1 calc R . . . .
Cl7 Cl 0.8044(2) 0.2444(2) 0.1433(2) 0.0357(6) Uani 1 1 d . . . . .
Cl8 Cl 0.6618(2) 0.21827(19) 0.33597(19) 0.0262(5) Uani 1 1 d . . . . .
C74 C 0.7524(10) 0.1547(8) 0.2256(8) 0.033(2) Uani 1 1 d . . . . .
H74A H 0.8224 0.0865 0.2371 0.040 Uiso 1 1 calc R . . . .
H74B H 0.7055 0.1286 0.1978 0.040 Uiso 1 1 calc R . . . .
Cl5 Cl 1.4974(3) 0.4399(3) 0.1392(3) 0.0473(7) Uani 1 1 d . . . . .
Cl6 Cl 1.3363(3) 0.3975(3) 0.0561(3) 0.0417(8) Uani 1 1 d . . . . .
C73 C 1.3558(11) 0.4957(11) 0.1170(11) 0.044(3) Uani 1 1 d . . . . .
H73A H 1.3453 0.5667 0.0779 0.052 Uiso 1 1 calc R . . . .
H73B H 1.2932 0.5154 0.1784 0.052 Uiso 1 1 calc R . . . .
Cl11 Cl -0.3583(3) 0.6686(3) 0.9440(3) 0.0429(8) Uani 1 1 d . . . . .
Cl12 Cl -0.5164(3) 0.6227(3) 0.8613(3) 0.0586(9) Uani 1 1 d . . . . .
C76 C -0.3774(11) 0.5662(11) 0.8885(11) 0.045(3) Uani 1 1 d . . . . .
H76A H -0.3122 0.5406 0.8291 0.054 Uiso 1 1 calc R . . . .
H76B H -0.3714 0.4989 0.9318 0.054 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir01 Cl1 2.328(2) . ?
Ir01 Cl2 2.347(3) . ?
Ir01 O1 2.003(7) . ?
Ir01 O2 1.997(8) . ?
Ir01 N1 1.983(9) . ?
Ir01 N2 1.969(10) . ?
O1 C1 1.310(12) . ?
O2 C20 1.315(14) . ?
N1 C7 1.288(13) . ?
N1 C8 1.478(11) . ?
N2 C13 1.497(11) . ?
N2 C14 1.313(14) . ?
C1 C2 1.420(14) . ?
C1 C6 1.451(14) . ?
C2 C3 1.385(11) . ?
C2 C21 1.529(13) . ?
C3 H3 0.9500 . ?
C3 C4 1.416(13) . ?
C4 C5 1.376(14) . ?
C4 C25 1.527(11) . ?
C5 H5 0.9500 . ?
C5 C6 1.418(12) . ?
C6 C7 1.438(15) . ?
C7 H7 0.9500 . ?
C8 H8 1.0000 . ?
C8 C9 1.544(11) . ?
C8 C13 1.534(10) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.509(12) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.526(10) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.540(12) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.515(12) . ?
C13 H13 1.0000 . ?
C14 H14 0.9500 . ?
C14 C15 1.415(15) . ?
C15 C16 1.414(12) . ?
C15 C20 1.450(16) . ?
C16 H16 0.9500 . ?
C16 C17 1.362(14) . ?
C17 C18 1.426(14) . ?
C17 C29 1.529(11) . ?
C18 H18 0.9500 . ?
C18 C19 1.371(12) . ?
C19 C20 1.434(15) . ?
C19 C33 1.538(14) . ?
C21 C22 1.540(12) . ?
C21 C23 1.534(13) . ?
C21 C24 1.536(13) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.553(14) . ?
C25 C27 1.521(12) . ?
C25 C28 1.524(12) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.541(14) . ?
C29 C31 1.522(13) . ?
C29 C32 1.534(13) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.522(13) . ?
C33 C35 1.539(12) . ?
C33 C36 1.544(12) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
Ir02 Cl3 2.348(2) . ?
Ir02 Cl4 2.329(2) . ?
Ir02 O3 2.012(7) . ?
Ir02 O4 2.004(8) . ?
Ir02 N3 1.966(10) . ?
Ir02 N4 1.962(10) . ?
O3 C37 1.316(13) . ?
O4 C56 1.334(12) . ?
N3 C43 1.298(12) . ?
N3 C44 1.492(11) . ?
N4 C49 1.461(12) . ?
N4 C50 1.330(14) . ?
C37 C38 1.452(14) . ?
C37 C42 1.397(16) . ?
C38 C39 1.397(12) . ?
C38 C57 1.506(14) . ?
C39 H39 0.9500 . ?
C39 C40 1.380(14) . ?
C40 C41 1.381(13) . ?
C40 C61 1.543(11) . ?
C41 H41 0.9500 . ?
C41 C42 1.420(12) . ?
C42 C43 1.447(14) . ?
C43 H43 0.9500 . ?
C44 H44 1.0000 . ?
C44 C45 1.501(11) . ?
C44 C49 1.542(10) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.532(10) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.510(10) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.540(12) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.505(11) . ?
C49 H49 1.0000 . ?
C50 H50 0.9500 . ?
C50 C51 1.405(15) . ?
C51 C52 1.429(12) . ?
C51 C56 1.433(15) . ?
C52 H52 0.9500 . ?
C52 C53 1.360(13) . ?
C53 C54 1.409(13) . ?
C53 C65 1.533(11) . ?
C54 H54 0.9500 . ?
C54 C55 1.384(12) . ?
C55 C56 1.419(13) . ?
C55 C69 1.555(13) . ?
C57 C58 1.558(12) . ?
C57 C59 1.556(12) . ?
C57 C60 1.528(13) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.537(14) . ?
C61 C63 1.525(13) . ?
C61 C64 1.526(13) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.525(14) . ?
C65 C67 1.545(12) . ?
C65 C68 1.544(13) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C70 1.500(14) . ?
C69 C71 1.558(13) . ?
C69 C72 1.528(12) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
Cl9 C75 1.803(12) . ?
Cl10 C75 1.736(11) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
Cl7 C74 1.735(11) . ?
Cl8 C74 1.760(11) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
Cl5 C73 1.742(12) . ?
Cl6 C73 1.782(13) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
Cl11 C76 1.775(13) . ?
Cl12 C76 1.746(13) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Ir01 Cl2 177.89(12) . . ?
O1 Ir01 Cl1 87.8(2) . . ?
O1 Ir01 Cl2 91.5(2) . . ?
O2 Ir01 Cl1 89.0(2) . . ?
O2 Ir01 Cl2 89.0(2) . . ?
O2 Ir01 O1 87.8(3) . . ?
N1 Ir01 Cl1 88.7(2) . . ?
N1 Ir01 Cl2 93.3(2) . . ?
N1 Ir01 O1 93.6(3) . . ?
N1 Ir01 O2 177.2(4) . . ?
N2 Ir01 Cl1 91.5(2) . . ?
N2 Ir01 Cl2 89.3(2) . . ?
N2 Ir01 O1 178.3(4) . . ?
N2 Ir01 O2 93.8(3) . . ?
N2 Ir01 N1 84.8(4) . . ?
C1 O1 Ir01 126.2(7) . . ?
C20 O2 Ir01 125.5(8) . . ?
C7 N1 Ir01 124.3(8) . . ?
C7 N1 C8 122.8(9) . . ?
C8 N1 Ir01 111.1(5) . . ?
C13 N2 Ir01 111.3(6) . . ?
C14 N2 Ir01 124.9(8) . . ?
C14 N2 C13 123.5(9) . . ?
O1 C1 C2 118.9(9) . . ?
O1 C1 C6 122.8(9) . . ?
C2 C1 C6 118.3(8) . . ?
C1 C2 C21 120.2(7) . . ?
C3 C2 C1 118.1(9) . . ?
C3 C2 C21 121.7(8) . . ?
C2 C3 H3 117.4 . . ?
C2 C3 C4 125.2(9) . . ?
C4 C3 H3 117.4 . . ?
C3 C4 C25 121.8(8) . . ?
C5 C4 C3 116.3(8) . . ?
C5 C4 C25 121.8(9) . . ?
C4 C5 H5 118.9 . . ?
C4 C5 C6 122.1(9) . . ?
C6 C5 H5 118.9 . . ?
C5 C6 C1 119.8(9) . . ?
C5 C6 C7 115.0(9) . . ?
C7 C6 C1 125.0(8) . . ?
N1 C7 C6 127.3(10) . . ?
N1 C7 H7 116.4 . . ?
C6 C7 H7 116.4 . . ?
N1 C8 H8 107.6 . . ?
N1 C8 C9 115.7(6) . . ?
N1 C8 C13 108.6(6) . . ?
C9 C8 H8 107.6 . . ?
C13 C8 H8 107.6 . . ?
C13 C8 C9 109.4(6) . . ?
C8 C9 H9A 109.8 . . ?
C8 C9 H9B 109.8 . . ?
H9A C9 H9B 108.3 . . ?
C10 C9 C8 109.3(6) . . ?
C10 C9 H9A 109.8 . . ?
C10 C9 H9B 109.8 . . ?
C9 C10 H10A 109.1 . . ?
C9 C10 H10B 109.1 . . ?
C9 C10 C11 112.5(7) . . ?
H10A C10 H10B 107.8 . . ?
C11 C10 H10A 109.1 . . ?
C11 C10 H10B 109.1 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 C12 110.9(7) . . ?
H11A C11 H11B 108.1 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C11 C12 H12A 109.8 . . ?
C11 C12 H12B 109.8 . . ?
H12A C12 H12B 108.2 . . ?
C13 C12 C11 109.4(7) . . ?
C13 C12 H12A 109.8 . . ?
C13 C12 H12B 109.8 . . ?
N2 C13 C8 106.3(6) . . ?
N2 C13 C12 115.7(7) . . ?
N2 C13 H13 107.9 . . ?
C8 C13 H13 107.9 . . ?
C12 C13 C8 110.9(6) . . ?
C12 C13 H13 107.9 . . ?
N2 C14 H14 117.0 . . ?
N2 C14 C15 126.0(11) . . ?
C15 C14 H14 117.0 . . ?
C14 C15 C20 125.5(9) . . ?
C16 C15 C14 115.6(10) . . ?
C16 C15 C20 118.7(9) . . ?
C15 C16 H16 118.4 . . ?
C17 C16 C15 123.3(10) . . ?
C17 C16 H16 118.4 . . ?
C16 C17 C18 116.5(8) . . ?
C16 C17 C29 123.0(9) . . ?
C18 C17 C29 120.4(8) . . ?
C17 C18 H18 117.6 . . ?
C19 C18 C17 124.8(8) . . ?
C19 C18 H18 117.6 . . ?
C18 C19 C20 118.1(9) . . ?
C18 C19 C33 122.0(8) . . ?
C20 C19 C33 119.9(8) . . ?
O2 C20 C15 123.6(11) . . ?
O2 C20 C19 117.8(10) . . ?
C19 C20 C15 118.6(10) . . ?
C2 C21 C22 109.6(8) . . ?
C2 C21 C23 110.3(8) . . ?
C2 C21 C24 112.1(7) . . ?
C23 C21 C22 111.1(8) . . ?
C23 C21 C24 107.3(8) . . ?
C24 C21 C22 106.2(8) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C4 C25 C26 110.1(8) . . ?
C27 C25 C4 109.6(7) . . ?
C27 C25 C26 108.0(8) . . ?
C27 C25 C28 109.5(8) . . ?
C28 C25 C4 111.6(8) . . ?
C28 C25 C26 108.0(8) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C17 C29 C30 110.5(7) . . ?
C17 C29 C32 108.4(7) . . ?
C31 C29 C17 112.1(8) . . ?
C31 C29 C30 107.1(8) . . ?
C31 C29 C32 110.1(8) . . ?
C32 C29 C30 108.5(9) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C19 C33 C35 112.3(7) . . ?
C19 C33 C36 110.7(7) . . ?
C34 C33 C19 109.6(7) . . ?
C34 C33 C35 108.0(8) . . ?
C34 C33 C36 110.2(8) . . ?
C35 C33 C36 105.9(8) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Cl4 Ir02 Cl3 178.95(13) . . ?
O3 Ir02 Cl3 90.6(2) . . ?
O3 Ir02 Cl4 88.7(2) . . ?
O4 Ir02 Cl3 91.0(2) . . ?
O4 Ir02 Cl4 88.3(2) . . ?
O4 Ir02 O3 89.9(3) . . ?
N3 Ir02 Cl3 90.8(2) . . ?
N3 Ir02 Cl4 90.0(2) . . ?
N3 Ir02 O3 93.4(3) . . ?
N3 Ir02 O4 176.3(4) . . ?
N4 Ir02 Cl3 90.4(2) . . ?
N4 Ir02 Cl4 90.3(2) . . ?
N4 Ir02 O3 176.6(4) . . ?
N4 Ir02 O4 93.2(3) . . ?
N4 Ir02 N3 83.4(4) . . ?
C37 O3 Ir02 123.9(7) . . ?
C56 O4 Ir02 122.6(7) . . ?
C43 N3 Ir02 125.1(7) . . ?
C43 N3 C44 122.9(9) . . ?
C44 N3 Ir02 111.9(6) . . ?
C49 N4 Ir02 112.4(6) . . ?
C50 N4 Ir02 123.3(8) . . ?
C50 N4 C49 124.2(9) . . ?
O3 C37 C38 115.0(10) . . ?
O3 C37 C42 125.3(10) . . ?
C42 C37 C38 119.6(9) . . ?
C37 C38 C57 121.2(8) . . ?
C39 C38 C37 115.7(9) . . ?
C39 C38 C57 123.1(8) . . ?
C38 C39 H39 117.0 . . ?
C40 C39 C38 125.9(8) . . ?
C40 C39 H39 117.0 . . ?
C39 C40 C41 117.1(8) . . ?
C39 C40 C61 121.7(8) . . ?
C41 C40 C61 121.2(8) . . ?
C40 C41 H41 119.3 . . ?
C40 C41 C42 121.5(9) . . ?
C42 C41 H41 119.3 . . ?
C37 C42 C41 120.2(9) . . ?
C37 C42 C43 125.2(9) . . ?
C41 C42 C43 114.5(9) . . ?
N3 C43 C42 125.5(9) . . ?
N3 C43 H43 117.2 . . ?
C42 C43 H43 117.2 . . ?
N3 C44 H44 107.3 . . ?
N3 C44 C45 116.1(7) . . ?
N3 C44 C49 105.5(6) . . ?
C45 C44 H44 107.3 . . ?
C45 C44 C49 112.9(6) . . ?
C49 C44 H44 107.3 . . ?
C44 C45 H45A 109.7 . . ?
C44 C45 H45B 109.7 . . ?
C44 C45 C46 109.8(6) . . ?
H45A C45 H45B 108.2 . . ?
C46 C45 H45A 109.7 . . ?
C46 C45 H45B 109.7 . . ?
C45 C46 H46A 109.2 . . ?
C45 C46 H46B 109.2 . . ?
H46A C46 H46B 107.9 . . ?
C47 C46 C45 112.1(6) . . ?
C47 C46 H46A 109.2 . . ?
C47 C46 H46B 109.2 . . ?
C46 C47 H47A 109.4 . . ?
C46 C47 H47B 109.4 . . ?
C46 C47 C48 111.2(6) . . ?
H47A C47 H47B 108.0 . . ?
C48 C47 H47A 109.4 . . ?
C48 C47 H47B 109.4 . . ?
C47 C48 H48A 109.6 . . ?
C47 C48 H48B 109.6 . . ?
H48A C48 H48B 108.1 . . ?
C49 C48 C47 110.2(6) . . ?
C49 C48 H48A 109.6 . . ?
C49 C48 H48B 109.6 . . ?
N4 C49 C44 105.7(6) . . ?
N4 C49 C48 117.0(7) . . ?
N4 C49 H49 107.4 . . ?
C44 C49 H49 107.4 . . ?
C48 C49 C44 111.3(6) . . ?
C48 C49 H49 107.4 . . ?
N4 C50 H50 117.1 . . ?
N4 C50 C51 125.8(10) . . ?
C51 C50 H50 117.1 . . ?
C50 C51 C52 115.8(9) . . ?
C50 C51 C56 126.3(9) . . ?
C52 C51 C56 117.9(9) . . ?
C51 C52 H52 118.5 . . ?
C53 C52 C51 123.0(8) . . ?
C53 C52 H52 118.5 . . ?
C52 C53 C54 117.2(7) . . ?
C52 C53 C65 121.7(8) . . ?
C54 C53 C65 121.1(8) . . ?
C53 C54 H54 118.0 . . ?
C55 C54 C53 124.1(8) . . ?
C55 C54 H54 118.0 . . ?
C54 C55 C56 118.1(8) . . ?
C54 C55 C69 120.2(8) . . ?
C56 C55 C69 121.5(7) . . ?
O4 C56 C51 122.6(9) . . ?
O4 C56 C55 117.7(9) . . ?
C55 C56 C51 119.7(8) . . ?
C38 C57 C58 110.3(7) . . ?
C38 C57 C59 109.4(8) . . ?
C38 C57 C60 112.2(7) . . ?
C59 C57 C58 110.3(7) . . ?
C60 C57 C58 107.6(8) . . ?
C60 C57 C59 107.1(7) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 C40 111.8(7) . . ?
C63 C61 C40 111.0(7) . . ?
C63 C61 C62 106.9(8) . . ?
C63 C61 C64 109.8(8) . . ?
C64 C61 C40 108.2(7) . . ?
C64 C61 C62 109.1(8) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C53 C65 C67 108.4(7) . . ?
C53 C65 C68 112.2(7) . . ?
C66 C65 C53 111.5(8) . . ?
C66 C65 C67 109.2(8) . . ?
C66 C65 C68 107.5(8) . . ?
C68 C65 C67 107.8(8) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C55 C69 C71 109.3(8) . . ?
C70 C69 C55 112.5(7) . . ?
C70 C69 C71 108.2(8) . . ?
C70 C69 C72 108.4(8) . . ?
C72 C69 C55 108.7(7) . . ?
C72 C69 C71 109.8(8) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
Cl9 C75 H75A 109.3 . . ?
Cl9 C75 H75B 109.3 . . ?
Cl10 C75 Cl9 111.8(5) . . ?
Cl10 C75 H75A 109.3 . . ?
Cl10 C75 H75B 109.3 . . ?
H75A C75 H75B 107.9 . . ?
Cl7 C74 Cl8 114.0(5) . . ?
Cl7 C74 H74A 108.8 . . ?
Cl7 C74 H74B 108.8 . . ?
Cl8 C74 H74A 108.8 . . ?
Cl8 C74 H74B 108.8 . . ?
H74A C74 H74B 107.6 . . ?
Cl5 C73 Cl6 111.9(7) . . ?
Cl5 C73 H73A 109.2 . . ?
Cl5 C73 H73B 109.2 . . ?
Cl6 C73 H73A 109.2 . . ?
Cl6 C73 H73B 109.2 . . ?
H73A C73 H73B 107.9 . . ?
Cl11 C76 H76A 109.4 . . ?
Cl11 C76 H76B 109.4 . . ?
Cl12 C76 Cl11 111.3(7) . . ?
Cl12 C76 H76A 109.4 . . ?
Cl12 C76 H76B 109.4 . . ?
H76A C76 H76B 108.0 . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
