#------------------------------------------------------------------------------
#$Date: 2021-10-29 02:34:01 +0300 (Fri, 29 Oct 2021) $
#$Revision: 270117 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/86/7708604.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7708604
loop_
_publ_author_name
'Bezzubov, Stanislav'
'Ermolov, Kirill'
'Gorbunov, Alexander'
'Kalle, Paulina'
'Lentin, Ivan'
'Latyshev, Gennadij'
'Kovalev, Vladimir'
'Vatsouro, Ivan'
_publ_section_title
;
 Inherently dinuclear iridium(III) meso architectures accessed by
 cyclometalation of calix[4]arene-based bis(aryltriazoles)
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT03579G
_journal_year                    2021
_chemical_formula_moiety
'C140 H168 Cl2 Ir2 N12 O8, 6.5(C2 H4 Cl2), 2(C H2 Cl2)'
_chemical_formula_sum            'C155 H198 Cl19 Ir2 N12 O8'
_chemical_formula_weight         3415.19
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-11-18
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-11-18 deposited with the CCDC.	2021-10-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.304(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.6360(13)
_cell_length_b                   13.1399(6)
_cell_length_c                   34.199(2)
_cell_measurement_reflns_used    9927
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      2.38
_cell_volume                     8587.1(9)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'PHOTON II area detector'
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'CMOS sensor'
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0952
_diffrn_reflns_av_unetI/netI     0.0684
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            97984
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.200
_diffrn_reflns_theta_max         25.200
_diffrn_reflns_theta_min         1.975
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'X-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.898
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6090
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1375 before and 0.0685 after correction. The Ratio of minimum to maximum transmission is 0.8167. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_description       needle
_exptl_crystal_F_000             3506
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CH2Cl2, C2H4Cl2'
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.815
_refine_diff_density_min         -2.568
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     819
_refine_ls_number_reflns         15109
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.1011
_refine_ls_R_factor_gt           0.0741
_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)+(0.0758P)²+102.7877P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1756
_refine_ls_wR_factor_ref         0.1895
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11175
_reflns_number_total             15109
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt03579g2.cif
_cod_data_source_block           v839e
_cod_original_cell_volume        8587.0(9)
_cod_database_code               7708604
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.963
_shelx_estimated_absorpt_t_min   0.556
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All C(H,H,H,H,H,
  H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C21-C028 = C02Z-C028 = C032-C02Z = C21-C20
 1.54 with sigma of 0.02
 Cl00-C02M \\sim Cl8-C02M \\sim Cl-C02I \\sim Cl7-C02I \\sim Cl10-C02I \\sim
Cl6-C02I
 with sigma of 0.01
 C0AA-C02A \\sim C3-C02A \\sim C18B-C02A
 with sigma of 0.01
 C02Z-C028 \\sim C21-C028 \\sim C21-C20 \\sim C032-C02Z
 with sigma of 0.01
 C0AA-C02A \\sim C4-C02A \\sim C5-C02A \\sim C3-C02A \\sim C18A-C02A \\sim
C18B-C02A
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(Cl) = Uanis(Cl7) = Uanis(Cl10) = Uanis(Cl6)
Uanis(C02M) = Uanis(Cl00) = Uanis(Cl8) = Uanis(C02I) = Uanis(Cl6) = Uanis(Cl7)
= Uanis(Cl10) = Uanis(Cl)
Uanis(C12) = Uanis(C1AA) = Uanis(C0) = Uanis(C13) = Uanis(C9) = Uanis(C7)
Uanis(C028) = Uanis(C21) = Uanis(C20) = Uanis(C032) = Uanis(C02Z)
Uanis(C4) = Uanis(C0AA) = Uanis(C18B) = Uanis(C18A) = Uanis(C3) = Uanis(C5)
Uanis(C02G) = Uanis(C02F)
Uanis(C02N) = Uanis(Cl03)
Uanis(C011) = Uanis(C00O) = Uanis(N2) = Uanis(N00E) = Uanis(N00M)
Uanis(C2) = Uanis(C00N) = Uanis(C00P)
Uanis(C018) = Uanis(C01M) = Uanis(C013)
Uanis(C02A) = Uanis(C4) = Uanis(C0AA) = Uanis(C18B) = Uanis(C18A) = Uanis(C3) =
Uanis(C5)
4. Others
 Fixed Sof: Cl00(0.75) Cl(0.25) H02K(0.5) H02L(0.5) H02I(0.5) H02J(0.5)
 HB(0.25) H2AA(0.25) HC(0.25) HD(0.25) HE(0.25) HF(0.25) HG(0.25) HH(0.25)
 C12(0.75) H12A(0.75) H12B(0.75) H12C(0.75) H3AA(0.75) HI(0.75) HJ(0.25)
 HK(0.25) C1AA(0.75) H1AA(0.75) H1AB(0.75) H1AC(0.75) C0(0.75) H0A(0.75)
 H0B(0.75) H0C(0.75) C0AA(0.5) H0AA(0.5) H0AB(0.5) H0AC(0.5) C02Z(0.5) H02(0.5)
 HO(0.5) C032(0.5) H03A(0.5) H03B(0.5) H03C(0.5) Cl8(0.25) C20(0.5) H20A(0.5)
 H20B(0.5) H20C(0.5) C21(0.5) H21A(0.5) H21B(0.5) C18B(0.5) H18A(0.5) H18B(0.5)
 H18C(0.5) C3(0.5) H3A(0.5) H3B(0.5) H3C(0.5) Cl6(0.25) Cl7(0.25) Cl10(0.25)
 C13(0.25) H13A(0.25) H13B(0.25) H13C(0.25) C9(0.25) H9A(0.25) H9B(0.25)
 H9C(0.25) C7(0.25) H7A(0.25) H7B(0.25) H7C(0.25) C4(0.5) H4A(0.5) H4B(0.5)
 H4C(0.5) C5(0.5) H5A(0.5) H5B(0.5) H5C(0.5) C18A(0.5) H18D(0.5) H18E(0.5)
 H18F(0.5) Cl0A(0.75) Cl2(0.75) C6(0.75) H6A(0.75) H6B(0.75) C8(0.75) H8A(0.75)
 H8B(0.75)
5.a Secondary CH2 refined with riding coordinates:
 C00J(H00A,H00B), C00Y(H00C,H00D), C010(H01A,H01B), C017(H01C,H01D), C018(H01E,
 H01F), C01T(H01S,H01T), C01X(H01U,H01W), C01Z(H01X,H01Y), C020(H02A,H02B),
 C028(H02K,H02L), C028(H02I,H02J), C02C(H02M,H02N), C02D(H02O,H02P), C02F(H4AA,
 H), C02G(H5AA,HA), C02I(HB,H2AA), C02I(HC,HD), C02I(HE,HF), C02I(HG,HH),
 C02M(H3AA,HI), C02M(HJ,HK), C02N(H6AA,HL), C02Z(H02,HO), C21(H21A,H21B),
 C6(H6A,H6B), C8(H8A,H8B)
5.b Aromatic/amide H refined with riding coordinates:
 C00P(H00P), C00R(H00R), C00S(H00S), C00W(H00W), C011(H011), C014(H014),
 C016(H016), C01A(H01G), C01B(H01H), C01D(H01I), C01G(H01J), C01I(H01K),
 C01J(H01L), C01L(H01M), C01P(H01Q), C01R(H01R), C01V(H01V), C025(H025)
5.c Idealised Me refined as rotating group:
 C01O(H01N,H01O,H01P), C021(H02C,H02D,H02E), C024(H02F,H02G,H02H), C02E(H02Q,
 H02R,H02S), C02K(H02T,H02U,H02V), C12(H12A,H12B,H12C), C02O(H02W,H02X,H02Y),
 C1AA(H1AA,H1AB,H1AC), C0(H0A,H0B,H0C), C02U(H02Z,HM,HN), C0AA(H0AA,H0AB,H0AC),
 C032(H03A,H03B,H03C), C20(H20A,H20B,H20C), C18B(H18A,H18B,H18C), C3(H3A,H3B,
 H3C), C13(H13A,H13B,H13C), C9(H9A,H9B,H9C), C7(H7A,H7B,H7C), C4(H4A,H4B,H4C),
 C5(H5A,H5B,H5C), C18A(H18D,H18E,H18F)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
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'
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 0.49276(2) -0.11216(2) 0.46436(2) 0.02140(11) Uani 1 1 d . . . . .
Cl1 Cl 0.41519(10) 0.02217(15) 0.48337(6) 0.0224(4) Uani 1 1 d . . . . .
Cl03 Cl 0.96325(17) 1.0940(2) 0.54219(10) 0.0575(8) Uani 1 1 d . . . . .
Cl04 Cl 0.48789(16) 0.3414(3) 0.67064(9) 0.0623(8) Uani 1 1 d . . . . .
Cl05 Cl 0.5536(2) 0.5011(2) 0.63358(11) 0.0737(10) Uani 1 1 d . . . . .
Cl06 Cl 0.5825(2) 0.7618(2) 0.63694(12) 0.0733(10) Uani 1 1 d . . . . .
Cl00 Cl 0.6850(2) 0.5482(4) 0.57971(15) 0.0699(9) Uani 0.75 1 d D . P A 1
Cl08 Cl 0.7494(2) 0.8185(4) 0.63820(13) 0.0901(13) Uani 1 1 d . . . . .
O00A O 0.7136(3) 0.3037(5) 0.40653(18) 0.0306(15) Uani 1 1 d . . . . .
O00B O 0.6078(3) 0.3074(5) 0.3122(2) 0.0326(15) Uani 1 1 d . . . . .
N1 N 0.5082(4) -0.0332(5) 0.4159(2) 0.0267(17) Uani 1 1 d . . . . .
N2 N 0.5237(4) 0.2139(5) 0.4945(2) 0.0271(8) Uani 1 1 d . . . . .
N00E N 0.5682(4) 0.2150(5) 0.4707(2) 0.0271(8) Uani 1 1 d . . . . .
O00G O 0.7029(3) 0.1089(5) 0.3352(2) 0.0335(15) Uani 1 1 d . . . . .
N00H N 0.5465(4) 0.0431(6) 0.3709(2) 0.0314(19) Uani 1 1 d . . . . .
O00I O 0.7787(4) 0.0833(5) 0.4293(2) 0.0378(16) Uani 1 1 d . . . . .
C00J C 0.6022(5) 0.3313(7) 0.4236(3) 0.028(2) Uani 1 1 d . . . . .
H00A H 0.6068 0.4061 0.4220 0.033 Uiso 1 1 calc R . . . .
H00B H 0.5785 0.3058 0.3967 0.033 Uiso 1 1 calc R . . . .
C00K C 0.4639(5) -0.0579(6) 0.3802(3) 0.0260(19) Uani 1 1 d . . . . .
N00L N 0.5591(4) 0.0275(5) 0.4110(2) 0.0311(18) Uani 1 1 d . . . . .
N00M N 0.5596(4) 0.3057(5) 0.4532(2) 0.0271(8) Uani 1 1 d . . . . .
C00N C 0.4397(5) 0.3111(7) 0.5191(3) 0.0263(11) Uani 1 1 d . . . . .
C00O C 0.4869(5) 0.3043(7) 0.4922(3) 0.0271(8) Uani 1 1 d . . . . .
C00P C 0.3976(4) 0.2254(7) 0.5718(3) 0.0263(11) Uani 1 1 d . . . . .
H00P H 0.3985 0.1694 0.5895 0.032 Uiso 1 1 calc R . . . .
C2 C 0.4420(5) 0.2255(7) 0.5444(3) 0.0263(11) Uani 1 1 d . . . . .
C00R C 0.4890(5) -0.0058(7) 0.3510(3) 0.032(2) Uani 1 1 d . . . . .
H00R H 0.4695 -0.0049 0.3229 0.038 Uiso 1 1 calc R . . . .
C00S C 0.3650(5) -0.2427(7) 0.4252(3) 0.033(2) Uani 1 1 d . . . . .
H00S H 0.3670 -0.2722 0.4508 0.040 Uiso 1 1 calc R . . . .
C00T C 0.7053(5) 0.4233(7) 0.3196(3) 0.027(2) Uani 1 1 d . . . . .
C1 C 0.4142(4) -0.1697(7) 0.4208(3) 0.028(2) Uani 1 1 d . . . . .
C00V C 0.4089(5) -0.1290(7) 0.3821(3) 0.029(2) Uani 1 1 d . . . . .
C00W C 0.3530(5) 0.3062(7) 0.5728(3) 0.032(2) Uani 1 1 d . . . . .
H00W H 0.3228 0.3041 0.5909 0.039 Uiso 1 1 calc R . . . .
C00X C 0.6687(5) 0.3397(7) 0.3007(3) 0.031(2) Uani 1 1 d . . . . .
C00Y C 0.6860(5) 0.4766(7) 0.3554(3) 0.031(2) Uani 1 1 d . . . . .
H00C H 0.6738 0.5485 0.3485 0.037 Uiso 1 1 calc R . . . .
H00D H 0.6445 0.4431 0.3616 0.037 Uiso 1 1 calc R . . . .
C00Z C 0.7460(5) 0.4721(6) 0.3915(3) 0.027(2) Uani 1 1 d . . . . .
C010 C 0.6746(5) 0.2834(8) 0.4365(3) 0.036(2) Uani 1 1 d . . . . .
H01A H 0.6996 0.3120 0.4626 0.043 Uiso 1 1 calc R . . . .
H01B H 0.6701 0.2090 0.4397 0.043 Uiso 1 1 calc R . . . .
C011 C 0.5120(5) 0.3643(7) 0.4653(3) 0.0271(8) Uani 1 1 d . . . . .
H011 H 0.4986 0.4319 0.4572 0.032 Uiso 1 1 calc R . . . .
C012 C 0.8216(5) 0.3738(7) 0.4446(3) 0.031(2) Uani 1 1 d . . . . .
C013 C 0.6927(5) 0.2844(7) 0.2718(3) 0.0308(12) Uani 1 1 d . . . . .
C014 C 0.3559(5) -0.1592(8) 0.3495(3) 0.037(2) Uani 1 1 d . . . . .
H014 H 0.3526 -0.1297 0.3237 0.044 Uiso 1 1 calc R . . . .
C015 C 0.7599(5) 0.3839(7) 0.4153(3) 0.029(2) Uani 1 1 d . . . . .
C016 C 0.3959(5) 0.3933(7) 0.5213(3) 0.036(2) Uani 1 1 d . . . . .
H016 H 0.3963 0.4513 0.5048 0.043 Uiso 1 1 calc R . . . .
C017 C 0.8445(5) 0.2708(7) 0.4638(3) 0.032(2) Uani 1 1 d . . . . .
H01C H 0.8817 0.2806 0.4885 0.038 Uiso 1 1 calc R . . . .
H01D H 0.8044 0.2366 0.4712 0.038 Uiso 1 1 calc R . . . .
C018 C 0.6604(5) 0.1828(7) 0.2557(3) 0.0308(12) Uani 1 1 d . . . . .
H01E H 0.6195 0.1679 0.2671 0.037 Uiso 1 1 calc R . . . .
H01F H 0.6442 0.1862 0.2261 0.037 Uiso 1 1 calc R . . . .
Cl Cl 0.7367(7) 0.4221(9) 0.5306(4) 0.0699(9) Uani 0.25 1 d D . P B 1
C01A C 0.8672(5) 0.4560(7) 0.4523(3) 0.030(2) Uani 1 1 d . . . . .
H01G H 0.9086 0.4503 0.4730 0.036 Uiso 1 1 calc R . . . .
C01B C 0.7510(5) 0.3192(7) 0.2597(3) 0.030(2) Uani 1 1 d . . . . .
H01H H 0.7665 0.2827 0.2394 0.036 Uiso 1 1 calc R . . . .
C01C C 0.8719(5) 0.2057(7) 0.4342(3) 0.031(2) Uani 1 1 d . . . . .
C01D C 0.3512(5) 0.3907(8) 0.5479(3) 0.039(2) Uani 1 1 d . . . . .
H01I H 0.3202 0.4456 0.5489 0.046 Uiso 1 1 calc R . . . .
C01E C 0.9575(5) 0.1832(7) 0.3929(3) 0.030(2) Uani 1 1 d . . . . .
C01F C 0.7355(5) 0.0667(7) 0.3072(3) 0.030(2) Uani 1 1 d . . . . .
C01G C 0.7646(5) 0.4550(7) 0.3068(3) 0.028(2) Uani 1 1 d . . . . .
H01J H 0.7901 0.5122 0.3195 0.034 Uiso 1 1 calc R . . . .
C01H C 0.7879(5) 0.4058(8) 0.2760(3) 0.033(2) Uani 1 1 d . . . . .
C01I C 0.9315(5) 0.2352(7) 0.4217(3) 0.030(2) Uani 1 1 d . . . . .
H01K H 0.9557 0.2942 0.4335 0.036 Uiso 1 1 calc R . . . .
C01J C 0.9199(5) 0.0994(7) 0.3751(3) 0.031(2) Uani 1 1 d . . . . .
H01L H 0.9356 0.0637 0.3547 0.037 Uiso 1 1 calc R . . . .
C01L C 0.3128(5) -0.2726(8) 0.3923(3) 0.042(3) Uani 1 1 d . . . . .
H01M H 0.2797 -0.3222 0.3960 0.051 Uiso 1 1 calc R . . . .
C01M C 0.7145(5) 0.0988(7) 0.2672(3) 0.0308(12) Uani 1 1 d . . . . .
C01N C 0.9065(5) 0.6373(7) 0.4393(3) 0.038(2) Uani 1 1 d . . . . .
C01O C 0.7522(6) -0.1188(9) 0.5024(4) 0.060(3) Uani 1 1 d . . . . .
H01N H 0.7798 -0.1730 0.4938 0.090 Uiso 1 1 calc GR . . . .
H01O H 0.7084 -0.1472 0.5067 0.090 Uiso 1 1 calc GR . . . .
H01P H 0.7790 -0.0887 0.5274 0.090 Uiso 1 1 calc GR . . . .
C01P C 0.7486(5) 0.0581(8) 0.2391(3) 0.038(2) Uani 1 1 d . . . . .
H01Q H 0.7332 0.0772 0.2117 0.045 Uiso 1 1 calc R . . . .
C01Q C 0.7912(5) 0.0000(7) 0.3194(3) 0.034(2) Uani 1 1 d . . . . .
C01R C 0.3081(5) -0.2325(8) 0.3549(3) 0.042(3) Uani 1 1 d . . . . .
H01R H 0.2723 -0.2546 0.3329 0.051 Uiso 1 1 calc R . . . .
C01S C 0.8593(5) 0.0655(7) 0.3863(3) 0.032(2) Uani 1 1 d . . . . .
C01T C 0.5951(6) 0.1056(8) 0.3548(4) 0.045(3) Uani 1 1 d . . . . .
H01S H 0.6130 0.1613 0.3739 0.053 Uiso 1 1 calc R . . . .
H01T H 0.5701 0.1365 0.3291 0.053 Uiso 1 1 calc R . . . .
C01U C 0.8375(5) 0.1183(7) 0.4169(3) 0.030(2) Uani 1 1 d . . . . .
C01V C 0.7934(5) 0.5529(7) 0.4004(3) 0.031(2) Uani 1 1 d . . . . .
H01V H 0.7837 0.6138 0.3851 0.037 Uiso 1 1 calc R . . . .
C01W C 0.8539(5) 0.5475(7) 0.4304(3) 0.032(2) Uani 1 1 d . . . . .
C01X C 0.8193(5) -0.0239(7) 0.3634(3) 0.038(2) Uani 1 1 d . . . . .
H01U H 0.8508 -0.0836 0.3659 0.046 Uiso 1 1 calc R . . . .
H01W H 0.7799 -0.0421 0.3757 0.046 Uiso 1 1 calc R . . . .
C01Y C 0.8044(5) -0.0098(8) 0.2500(3) 0.042(3) Uani 1 1 d . . . . .
C01Z C 0.5262(6) 0.3741(8) 0.6307(3) 0.048(3) Uani 1 1 d . . . . .
H01X H 0.5669 0.3293 0.6312 0.058 Uiso 1 1 calc R . . . .
H01Y H 0.4919 0.3628 0.6050 0.058 Uiso 1 1 calc R . . . .
C020 C 0.7361(6) -0.0380(9) 0.4703(4) 0.056(3) Uani 1 1 d . . . . .
H02A H 0.7075 -0.0684 0.4454 0.067 Uiso 1 1 calc R . . . .
H02B H 0.7078 0.0161 0.4791 0.067 Uiso 1 1 calc R . . . .
C021 C 1.0372(6) 0.1651(10) 0.3440(3) 0.051(3) Uani 1 1 d . . . . .
H02C H 1.0395 0.0911 0.3478 0.077 Uiso 1 1 calc GR . . . .
H02D H 1.0811 0.1892 0.3382 0.077 Uiso 1 1 calc GR . . . .
H02E H 0.9982 0.1820 0.3214 0.077 Uiso 1 1 calc GR . . . .
C022 C 1.0263(5) 0.2158(8) 0.3819(3) 0.037(2) Uani 1 1 d . . . . .
C023 C 0.8502(6) 0.4440(9) 0.2601(3) 0.044(3) Uani 1 1 d . . . . .
C024 C 1.0880(6) 0.1868(11) 0.4178(4) 0.060(3) Uani 1 1 d . . . . .
H02F H 1.0833 0.2240 0.4419 0.090 Uiso 1 1 calc GR . . . .
H02G H 1.1325 0.2047 0.4112 0.090 Uiso 1 1 calc GR . . . .
H02H H 1.0869 0.1134 0.4228 0.090 Uiso 1 1 calc GR . . . .
C025 C 0.8248(5) -0.0377(7) 0.2901(3) 0.040(2) Uani 1 1 d . . . . .
H025 H 0.8627 -0.0838 0.2981 0.048 Uiso 1 1 calc R . . . .
C028 C 0.5491(6) 0.3688(11) 0.2966(4) 0.072(3) Uani 1 1 d D . . . .
H02K H 0.5631 0.4409 0.3017 0.086 Uiso 0.5 1 calc R . P C 2
H02L H 0.5130 0.3542 0.3119 0.086 Uiso 0.5 1 calc R . P C 2
H02I H 0.5518 0.3880 0.2691 0.086 Uiso 0.5 1 calc R . P D 1
H02J H 0.5552 0.4323 0.3127 0.086 Uiso 0.5 1 calc R . P D 1
C02A C 0.8441(6) -0.0491(10) 0.2187(4) 0.073(3) Uani 1 1 d D . . . .
C02C C 0.7987(6) 0.0082(8) 0.4613(3) 0.046(3) Uani 1 1 d . . . . .
H02M H 0.8268 0.0414 0.4857 0.055 Uiso 1 1 calc R . . . .
H02N H 0.8278 -0.0453 0.4528 0.055 Uiso 1 1 calc R . . . .
C02D C 0.6543(6) 0.0444(8) 0.3481(5) 0.060(4) Uani 1 1 d . . . . .
H02O H 0.6776 0.0096 0.3733 0.072 Uiso 1 1 calc R . . . .
H02P H 0.6370 -0.0082 0.3275 0.072 Uiso 1 1 calc R . . . .
C02E C 0.8906(6) 0.5286(9) 0.2861(4) 0.056(3) Uani 1 1 d . . . . .
H02Q H 0.8593 0.5863 0.2869 0.084 Uiso 1 1 calc GR . . . .
H02R H 0.9296 0.5507 0.2747 0.084 Uiso 1 1 calc GR . . . .
H02S H 0.9089 0.5031 0.3134 0.084 Uiso 1 1 calc GR . . . .
C02F C 0.6739(7) 0.8836(10) 0.6120(4) 0.066(3) Uani 1 1 d . . . . .
H4AA H 0.6612 0.9365 0.6297 0.080 Uiso 1 1 calc R . . . .
H H 0.6844 0.9181 0.5883 0.080 Uiso 1 1 calc R . . . .
C02G C 0.6140(7) 0.8146(11) 0.5985(4) 0.066(3) Uani 1 1 d . . . . .
H5AA H 0.6282 0.7590 0.5826 0.080 Uiso 1 1 calc R . . . .
HA H 0.5756 0.8527 0.5806 0.080 Uiso 1 1 calc R . . . .
C02I C 0.7879(6) 0.5327(9) 0.5358(4) 0.0699(9) Uani 1 1 d D . . . .
HB H 0.8365 0.5187 0.5508 0.084 Uiso 0.25 1 calc R . P B 1
H2AA H 0.7888 0.5621 0.5093 0.084 Uiso 0.25 1 calc R . P B 1
HC H 0.8138 0.5736 0.5197 0.084 Uiso 0.25 1 calc R . P B 4
HD H 0.7529 0.4908 0.5171 0.084 Uiso 0.25 1 calc R . P B 4
HE H 0.8372 0.5556 0.5411 0.084 Uiso 0.25 1 calc R . P B 2
HF H 0.7674 0.5461 0.5070 0.084 Uiso 0.25 1 calc R . P B 2
HG H 0.8204 0.5727 0.5237 0.084 Uiso 0.25 1 calc R . P B 3
HH H 0.7530 0.5002 0.5138 0.084 Uiso 0.25 1 calc R . P B 3
C02K C 0.8235(7) 0.4844(12) 0.2170(4) 0.076(4) Uani 1 1 d . . . . .
H02T H 0.7955 0.4317 0.2004 0.114 Uiso 1 1 calc GR . . . .
H02U H 0.8635 0.5023 0.2057 0.114 Uiso 1 1 calc GR . . . .
H02V H 0.7945 0.5449 0.2176 0.114 Uiso 1 1 calc GR . . . .
C12 C 0.9202(8) 0.6651(11) 0.4843(5) 0.049(2) Uani 0.75 1 d . . P E 1
H12A H 0.8757 0.6805 0.4914 0.074 Uiso 0.75 1 calc GR . P E 1
H12B H 0.9508 0.7249 0.4897 0.074 Uiso 0.75 1 calc GR . P E 1
H12C H 0.9429 0.6077 0.5005 0.074 Uiso 0.75 1 calc GR . P E 1
C02M C 0.7508(7) 0.6030(9) 0.5594(4) 0.0699(9) Uani 1 1 d D . . . .
H3AA H 0.7298 0.6596 0.5415 0.084 Uiso 0.75 1 calc R . P A 1
HI H 0.7865 0.6329 0.5817 0.084 Uiso 0.75 1 calc R . P A 1
HJ H 0.7253 0.6412 0.5356 0.084 Uiso 0.25 1 calc R . P A 2
HK H 0.7924 0.6460 0.5699 0.084 Uiso 0.25 1 calc R . P A 2
C02N C 0.9915(7) 0.9862(9) 0.5187(4) 0.0575(8) Uani 1 1 d . . . . .
H6AA H 1.0332 0.9562 0.5370 0.069 Uiso 1 1 calc R . . . .
HL H 0.9540 0.9342 0.5137 0.069 Uiso 1 1 calc R . . . .
C02O C 1.0274(7) 0.3320(9) 0.3760(4) 0.057(3) Uani 1 1 d . . . . .
H02W H 0.9876 0.3522 0.3544 0.086 Uiso 1 1 calc GR . . . .
H02X H 1.0711 0.3516 0.3687 0.086 Uiso 1 1 calc GR . . . .
H02Y H 1.0244 0.3662 0.4010 0.086 Uiso 1 1 calc GR . . . .
C1AA C 0.9768(8) 0.6017(11) 0.4310(5) 0.049(2) Uani 0.75 1 d . . P E 1
H1AA H 0.9938 0.5421 0.4477 0.074 Uiso 0.75 1 calc GR . P E 1
H1AB H 1.0113 0.6567 0.4376 0.074 Uiso 0.75 1 calc GR . P E 1
H1AC H 0.9701 0.5836 0.4026 0.074 Uiso 0.75 1 calc GR . P E 1
C0 C 0.8830(8) 0.7298(11) 0.4142(5) 0.049(2) Uani 0.75 1 d . . P E 1
H0A H 0.8769 0.7125 0.3857 0.074 Uiso 0.75 1 calc GR . P E 1
H0B H 0.9184 0.7834 0.4213 0.074 Uiso 0.75 1 calc GR . P E 1
H0C H 0.8385 0.7540 0.4191 0.074 Uiso 0.75 1 calc GR . P E 1
C02U C 0.9010(6) 0.3553(10) 0.2593(5) 0.070(4) Uani 1 1 d . . . . .
H02Z H 0.9136 0.3235 0.2859 0.106 Uiso 1 1 calc GR . . . .
HM H 0.9433 0.3812 0.2522 0.106 Uiso 1 1 calc GR . . . .
HN H 0.8785 0.3049 0.2394 0.106 Uiso 1 1 calc GR . . . .
C0AA C 0.7921(12) -0.086(2) 0.1804(6) 0.073(3) Uani 0.5 1 d D . P F 2
H0AA H 0.8179 -0.1057 0.1602 0.110 Uiso 0.5 1 calc GR . P F 2
H0AB H 0.7593 -0.0312 0.1698 0.110 Uiso 0.5 1 calc GR . P F 2
H0AC H 0.7662 -0.1450 0.1870 0.110 Uiso 0.5 1 calc GR . P F 2
C02Z C 0.5164(11) 0.357(2) 0.2528(5) 0.072(3) Uani 0.5 1 d D . P G 2
H02 H 0.4971 0.2874 0.2470 0.086 Uiso 0.5 1 calc R . P G 2
HO H 0.5512 0.3693 0.2365 0.086 Uiso 0.5 1 calc R . P G 2
C032 C 0.4586(12) 0.435(2) 0.2436(10) 0.072(3) Uani 0.5 1 d D . P G 2
H03A H 0.4721 0.4903 0.2275 0.108 Uiso 0.5 1 calc GR . P G 2
H03B H 0.4509 0.4632 0.2688 0.108 Uiso 0.5 1 calc GR . P G 2
H03C H 0.4155 0.4033 0.2285 0.108 Uiso 0.5 1 calc GR . P G 2
Cl8 Cl 0.7020(7) 0.6522(11) 0.5917(4) 0.0699(9) Uani 0.25 1 d D . P A 2
C20 C 0.4204(12) 0.400(2) 0.2685(9) 0.072(3) Uani 0.5 1 d D . P G 1
H20A H 0.3794 0.3584 0.2565 0.108 Uiso 0.5 1 calc GR . P G 1
H20B H 0.4392 0.4308 0.2472 0.108 Uiso 0.5 1 calc GR . P G 1
H20C H 0.4068 0.4532 0.2852 0.108 Uiso 0.5 1 calc GR . P G 1
C21 C 0.4756(7) 0.333(2) 0.2942(9) 0.072(3) Uani 0.5 1 d D . P G 1
H21A H 0.4675 0.3302 0.3217 0.086 Uiso 0.5 1 calc R . P G 1
H21B H 0.4706 0.2630 0.2832 0.086 Uiso 0.5 1 calc R . P G 1
C18B C 0.8558(16) -0.1650(13) 0.2245(9) 0.073(3) Uani 0.5 1 d D . P F 1
H18A H 0.8107 -0.2002 0.2170 0.110 Uiso 0.5 1 calc GR . P F 1
H18B H 0.8777 -0.1792 0.2528 0.110 Uiso 0.5 1 calc GR . P F 1
H18C H 0.8864 -0.1889 0.2075 0.110 Uiso 0.5 1 calc GR . P F 1
C3 C 0.9172(10) 0.001(2) 0.2304(9) 0.073(3) Uani 0.5 1 d D . P F 1
H3A H 0.9457 -0.0228 0.2122 0.110 Uiso 0.5 1 calc GR . P F 1
H3B H 0.9399 -0.0181 0.2581 0.110 Uiso 0.5 1 calc GR . P F 1
H3C H 0.9123 0.0750 0.2285 0.110 Uiso 0.5 1 calc GR . P F 1
Cl6 Cl 0.8458(9) 0.4536(13) 0.5684(7) 0.0699(9) Uani 0.25 1 d D . P B 4
Cl7 Cl 0.7901(8) 0.4020(7) 0.5416(5) 0.0699(9) Uani 0.25 1 d D . P B 2
Cl10 Cl 0.8346(9) 0.4386(14) 0.5670(7) 0.0699(9) Uani 0.25 1 d D . P B 3
C13 C 0.858(2) 0.736(3) 0.4459(15) 0.049(2) Uani 0.25 1 d . . P E 2
H13A H 0.8165 0.7395 0.4237 0.074 Uiso 0.25 1 calc GR . P E 2
H13B H 0.8855 0.7988 0.4464 0.074 Uiso 0.25 1 calc GR . P E 2
H13C H 0.8439 0.7290 0.4714 0.074 Uiso 0.25 1 calc GR . P E 2
C9 C 0.963(2) 0.626(3) 0.4746(15) 0.049(2) Uani 0.25 1 d . . P E 2
H9A H 0.9440 0.6128 0.4981 0.074 Uiso 0.25 1 calc GR . P E 2
H9B H 0.9915 0.6878 0.4787 0.074 Uiso 0.25 1 calc GR . P E 2
H9C H 0.9927 0.5679 0.4706 0.074 Uiso 0.25 1 calc GR . P E 2
C7 C 0.929(2) 0.661(3) 0.3990(14) 0.049(2) Uani 0.25 1 d . . P E 2
H7A H 0.9565 0.6031 0.3923 0.074 Uiso 0.25 1 calc GR . P E 2
H7B H 0.9584 0.7222 0.4023 0.074 Uiso 0.25 1 calc GR . P E 2
H7C H 0.8878 0.6710 0.3773 0.074 Uiso 0.25 1 calc GR . P E 2
C4 C 0.8078(14) -0.018(2) 0.1755(5) 0.073(3) Uani 0.5 1 d D . P F 1
H4A H 0.8314 -0.0513 0.1565 0.110 Uiso 0.5 1 calc GR . P F 1
H4B H 0.8102 0.0558 0.1727 0.110 Uiso 0.5 1 calc GR . P F 1
H4C H 0.7587 -0.0397 0.1698 0.110 Uiso 0.5 1 calc GR . P F 1
C5 C 0.8800(14) 0.0431(16) 0.2038(9) 0.073(3) Uani 0.5 1 d D . P F 2
H5A H 0.9183 0.0191 0.1922 0.110 Uiso 0.5 1 calc GR . P F 2
H5B H 0.8988 0.0885 0.2265 0.110 Uiso 0.5 1 calc GR . P F 2
H5C H 0.8458 0.0800 0.1834 0.110 Uiso 0.5 1 calc GR . P F 2
C18A C 0.8981(14) -0.133(2) 0.2346(8) 0.073(3) Uani 0.5 1 d D . P F 2
H18D H 0.8752 -0.1891 0.2455 0.110 Uiso 0.5 1 calc GR . P F 2
H18E H 0.9358 -0.1051 0.2558 0.110 Uiso 0.5 1 calc GR . P F 2
H18F H 0.9177 -0.1584 0.2125 0.110 Uiso 0.5 1 calc GR . P F 2
Cl0A Cl 0.4040(3) 0.1252(4) 0.25370(14) 0.0788(15) Uani 0.75 1 d . . P . .
Cl2 Cl 0.2983(3) 0.2574(3) 0.17858(17) 0.0870(17) Uani 0.75 1 d . . P . .
C6 C 0.2915(13) 0.2485(19) 0.2255(7) 0.101(7) Uiso 0.75 1 d . . P . .
H6A H 0.3087 0.3143 0.2381 0.121 Uiso 0.75 1 calc R . P . .
H6B H 0.2406 0.2472 0.2242 0.121 Uiso 0.75 1 calc R . P . .
C8 C 0.3226(13) 0.169(2) 0.2558(8) 0.102(7) Uiso 0.75 1 d . . P . .
H8A H 0.2903 0.1100 0.2523 0.122 Uiso 0.75 1 calc R . P . .
H8B H 0.3254 0.1969 0.2829 0.122 Uiso 0.75 1 calc R . P . .
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Ir1 Cl1 82.28(7) . 3_656 ?
N1 Ir1 Cl1 93.7(2) . . ?
N1 Ir1 Cl1 97.0(2) . 3_656 ?
N2 Ir1 Cl1 91.1(2) 3_656 3_656 ?
N2 Ir1 Cl1 94.6(2) 3_656 . ?
N2 Ir1 N1 169.1(3) 3_656 . ?
N2 Ir1 C2 79.9(3) 3_656 3_656 ?
N2 Ir1 C1 92.8(3) 3_656 . ?
C2 Ir1 Cl1 94.3(2) 3_656 3_656 ?
C2 Ir1 Cl1 173.6(3) 3_656 . ?
C2 Ir1 N1 92.1(3) 3_656 . ?
C1 Ir1 Cl1 173.9(3) . 3_656 ?
C1 Ir1 Cl1 92.8(3) . . ?
C1 Ir1 N1 79.8(3) . . ?
C1 Ir1 C2 91.0(3) . 3_656 ?
Ir1 Cl1 Ir1 97.72(7) . 3_656 ?
C015 O00A C010 114.8(7) . . ?
C028 O00B C00X 113.3(8) . . ?
C00K N1 Ir1 115.1(6) . . ?
N00L N1 Ir1 132.1(6) . . ?
N00L N1 C00K 112.0(8) . . ?
N00E N2 Ir1 132.0(6) . 3_656 ?
N00E N2 C00O 111.5(7) . . ?
C00O N2 Ir1 116.2(6) . 3_656 ?
N2 N00E N00M 104.7(7) . . ?
C01F O00G C02D 115.3(7) . . ?
N00L N00H C01T 118.9(8) . . ?
C00R N00H N00L 112.2(7) . . ?
C00R N00H C01T 128.9(8) . . ?
C01U O00I C02C 110.5(7) . . ?
H00A C00J H00B 108.2 . . ?
N00M C00J H00A 109.6 . . ?
N00M C00J H00B 109.6 . . ?
N00M C00J C010 110.1(7) . . ?
C010 C00J H00A 109.6 . . ?
C010 C00J H00B 109.6 . . ?
N1 C00K C00R 105.5(8) . . ?
N1 C00K C00V 116.2(8) . . ?
C00R C00K C00V 138.3(9) . . ?
N1 N00L N00H 104.7(7) . . ?
N00E N00M C00J 118.5(7) . . ?
N00E N00M C011 113.5(7) . . ?
C011 N00M C00J 128.1(7) . . ?
C2 C00N C00O 113.9(8) . . ?
C016 C00N C00O 125.0(8) . . ?
C016 C00N C2 121.1(8) . . ?
N2 C00O C00N 114.7(8) . . ?
N2 C00O C011 105.4(8) . . ?
C011 C00O C00N 139.8(9) . . ?
C2 C00P H00P 119.8 . . ?
C00W C00P H00P 119.8 . . ?
C00W C00P C2 120.4(9) . . ?
C00N C2 Ir1 115.2(6) . 3_656 ?
C00N C2 C00P 117.8(8) . . ?
C00P C2 Ir1 126.9(7) . 3_656 ?
N00H C00R C00K 105.6(8) . . ?
N00H C00R H00R 127.2 . . ?
C00K C00R H00R 127.2 . . ?
C1 C00S H00S 119.8 . . ?
C01L C00S H00S 119.8 . . ?
C01L C00S C1 120.3(9) . . ?
C00X C00T C00Y 122.4(8) . . ?
C00X C00T C01G 118.1(8) . . ?
C01G C00T C00Y 119.4(8) . . ?
C00S C1 Ir1 127.3(7) . . ?
C00S C1 C00V 117.4(8) . . ?
C00V C1 Ir1 115.3(6) . . ?
C1 C00V C00K 113.3(8) . . ?
C014 C00V C00K 125.0(8) . . ?
C014 C00V C1 121.6(9) . . ?
C00P C00W H00W 119.2 . . ?
C00P C00W C01D 121.5(9) . . ?
C01D C00W H00W 119.2 . . ?
C00T C00X O00B 119.3(8) . . ?
C00T C00X C013 121.3(8) . . ?
C013 C00X O00B 119.3(8) . . ?
C00T C00Y H00C 109.6 . . ?
C00T C00Y H00D 109.6 . . ?
H00C C00Y H00D 108.1 . . ?
C00Z C00Y C00T 110.3(7) . . ?
C00Z C00Y H00C 109.6 . . ?
C00Z C00Y H00D 109.6 . . ?
C015 C00Z C00Y 121.3(8) . . ?
C01V C00Z C00Y 120.4(8) . . ?
C01V C00Z C015 118.1(9) . . ?
O00A C010 C00J 109.5(8) . . ?
O00A C010 H01A 109.8 . . ?
O00A C010 H01B 109.8 . . ?
C00J C010 H01A 109.8 . . ?
C00J C010 H01B 109.8 . . ?
H01A C010 H01B 108.2 . . ?
N00M C011 C00O 104.9(8) . . ?
N00M C011 H011 127.6 . . ?
C00O C011 H011 127.6 . . ?
C015 C012 C017 121.1(8) . . ?
C01A C012 C015 118.7(9) . . ?
C01A C012 C017 119.6(9) . . ?
C00X C013 C018 122.2(8) . . ?
C01B C013 C00X 118.6(8) . . ?
C01B C013 C018 119.0(8) . . ?
C00V C014 H014 120.3 . . ?
C01R C014 C00V 119.4(9) . . ?
C01R C014 H014 120.3 . . ?
O00A C015 C00Z 118.4(8) . . ?
O00A C015 C012 120.4(8) . . ?
C012 C015 C00Z 121.0(8) . . ?
C00N C016 H016 119.9 . . ?
C00N C016 C01D 120.2(9) . . ?
C01D C016 H016 119.9 . . ?
C012 C017 H01C 109.8 . . ?
C012 C017 H01D 109.8 . . ?
H01C C017 H01D 108.3 . . ?
C01C C017 C012 109.2(7) . . ?
C01C C017 H01C 109.8 . . ?
C01C C017 H01D 109.8 . . ?
C013 C018 H01E 109.8 . . ?
C013 C018 H01F 109.8 . . ?
H01E C018 H01F 108.2 . . ?
C01M C018 C013 109.6(7) . . ?
C01M C018 H01E 109.8 . . ?
C01M C018 H01F 109.8 . . ?
C012 C01A H01G 119.0 . . ?
C012 C01A C01W 122.0(9) . . ?
C01W C01A H01G 119.0 . . ?
C013 C01B H01H 118.7 . . ?
C013 C01B C01H 122.7(9) . . ?
C01H C01B H01H 118.7 . . ?
C01I C01C C017 120.0(9) . . ?
C01I C01C C01U 117.4(9) . . ?
C01U C01C C017 122.4(9) . . ?
C00W C01D C016 119.0(9) . . ?
C00W C01D H01I 120.5 . . ?
C016 C01D H01I 120.5 . . ?
C01I C01E C022 121.5(9) . . ?
C01J C01E C01I 117.1(9) . . ?
C01J C01E C022 121.4(8) . . ?
O00G C01F C01M 118.4(8) . . ?
O00G C01F C01Q 120.1(9) . . ?
C01Q C01F C01M 121.3(8) . . ?
C00T C01G H01J 118.8 . . ?
C00T C01G C01H 122.5(9) . . ?
C01H C01G H01J 118.8 . . ?
C01B C01H C01G 116.7(8) . . ?
C01B C01H C023 120.6(9) . . ?
C01G C01H C023 122.7(9) . . ?
C01C C01I C01E 123.6(9) . . ?
C01C C01I H01K 118.2 . . ?
C01E C01I H01K 118.2 . . ?
C01E C01J H01L 119.0 . . ?
C01E C01J C01S 122.1(8) . . ?
C01S C01J H01L 119.0 . . ?
C00S C01L H01M 119.1 . . ?
C01R C01L C00S 121.8(10) . . ?
C01R C01L H01M 119.1 . . ?
C01F C01M C018 120.2(8) . . ?
C01P C01M C018 121.2(9) . . ?
C01P C01M C01F 118.4(9) . . ?
C01W C01N C13 104.3(17) . . ?
C01W C01N C7 106.7(17) . . ?
C12 C01N C01W 109.4(9) . . ?
C12 C01N C1AA 107.2(11) . . ?
C1AA C01N C01W 108.4(8) . . ?
C0 C01N C01W 113.7(9) . . ?
C0 C01N C12 109.9(10) . . ?
C0 C01N C1AA 108.0(11) . . ?
C9 C01N C01W 115.6(19) . . ?
C9 C01N C13 109(3) . . ?
C9 C01N C7 115(3) . . ?
C7 C01N C13 105(3) . . ?
H01N C01O H01O 109.5 . . ?
H01N C01O H01P 109.5 . . ?
H01O C01O H01P 109.5 . . ?
C020 C01O H01N 109.5 . . ?
C020 C01O H01O 109.5 . . ?
C020 C01O H01P 109.5 . . ?
C01M C01P H01Q 118.9 . . ?
C01Y C01P C01M 122.2(10) . . ?
C01Y C01P H01Q 118.9 . . ?
C01F C01Q C01X 120.9(8) . . ?
C01F C01Q C025 118.2(10) . . ?
C025 C01Q C01X 120.7(9) . . ?
C014 C01R H01R 120.3 . . ?
C01L C01R C014 119.4(9) . . ?
C01L C01R H01R 120.3 . . ?
C01J C01S C01X 118.2(8) . . ?
C01U C01S C01J 118.1(9) . . ?
C01U C01S C01X 123.7(9) . . ?
N00H C01T H01S 109.4 . . ?
N00H C01T H01T 109.4 . . ?
N00H C01T C02D 111.1(8) . . ?
H01S C01T H01T 108.0 . . ?
C02D C01T H01S 109.4 . . ?
C02D C01T H01T 109.4 . . ?
O00I C01U C01S 118.7(8) . . ?
C01C C01U O00I 119.8(8) . . ?
C01C C01U C01S 121.5(9) . . ?
C00Z C01V H01V 118.8 . . ?
C01W C01V C00Z 122.4(9) . . ?
C01W C01V H01V 118.8 . . ?
C01A C01W C01N 120.7(9) . . ?
C01V C01W C01A 117.5(8) . . ?
C01V C01W C01N 121.7(9) . . ?
C01Q C01X C01S 112.1(8) . . ?
C01Q C01X H01U 109.2 . . ?
C01Q C01X H01W 109.2 . . ?
C01S C01X H01U 109.2 . . ?
C01S C01X H01W 109.2 . . ?
H01U C01X H01W 107.9 . . ?
C01P C01Y C02A 121.2(10) . . ?
C025 C01Y C01P 117.6(9) . . ?
C025 C01Y C02A 121.2(10) . . ?
Cl04 C01Z H01X 109.3 . . ?
Cl04 C01Z H01Y 109.3 . . ?
Cl05 C01Z Cl04 111.8(6) . . ?
Cl05 C01Z H01X 109.3 . . ?
Cl05 C01Z H01Y 109.3 . . ?
H01X C01Z H01Y 107.9 . . ?
C01O C020 H02A 108.9 . . ?
C01O C020 H02B 108.9 . . ?
H02A C020 H02B 107.7 . . ?
C02C C020 C01O 113.5(9) . . ?
C02C C020 H02A 108.9 . . ?
C02C C020 H02B 108.9 . . ?
H02C C021 H02D 109.5 . . ?
H02C C021 H02E 109.5 . . ?
H02D C021 H02E 109.5 . . ?
C022 C021 H02C 109.5 . . ?
C022 C021 H02D 109.5 . . ?
C022 C021 H02E 109.5 . . ?
C01E C022 C024 107.7(8) . . ?
C021 C022 C01E 113.0(9) . . ?
C021 C022 C024 109.2(9) . . ?
C021 C022 C02O 108.3(9) . . ?
C02O C022 C01E 110.3(8) . . ?
C02O C022 C024 108.2(10) . . ?
C01H C023 C02K 109.1(9) . . ?
C01H C023 C02U 109.4(9) . . ?
C02E C023 C01H 112.6(9) . . ?
C02E C023 C02K 108.8(10) . . ?
C02E C023 C02U 108.0(10) . . ?
C02U C023 C02K 108.9(11) . . ?
C022 C024 H02F 109.5 . . ?
C022 C024 H02G 109.5 . . ?
C022 C024 H02H 109.5 . . ?
H02F C024 H02G 109.5 . . ?
H02F C024 H02H 109.5 . . ?
H02G C024 H02H 109.5 . . ?
C01Q C025 H025 118.9 . . ?
C01Y C025 C01Q 122.3(10) . . ?
C01Y C025 H025 118.9 . . ?
O00B C028 H02K 108.2 . . ?
O00B C028 H02L 108.2 . . ?
O00B C028 H02I 106.8 . . ?
O00B C028 H02J 106.8 . . ?
O00B C028 C02Z 116.4(13) . . ?
O00B C028 C21 122.2(13) . . ?
H02K C028 H02L 107.3 . . ?
H02I C028 H02J 106.6 . . ?
C02Z C028 H02K 108.2 . . ?
C02Z C028 H02L 108.2 . . ?
C21 C028 H02I 106.8 . . ?
C21 C028 H02J 106.8 . . ?
C0AA C02A C01Y 110.6(12) . . ?
C0AA C02A C5 103.4(18) . . ?
C18B C02A C01Y 108.8(13) . . ?
C3 C02A C01Y 105.3(12) . . ?
C3 C02A C18B 106.4(18) . . ?
C4 C02A C01Y 112.3(12) . . ?
C4 C02A C18B 113.9(18) . . ?
C4 C02A C3 109.6(19) . . ?
C5 C02A C01Y 107.9(12) . . ?
C18A C02A C01Y 114.3(13) . . ?
C18A C02A C0AA 109.9(18) . . ?
C18A C02A C5 110.3(17) . . ?
O00I C02C C020 110.1(9) . . ?
O00I C02C H02M 109.6 . . ?
O00I C02C H02N 109.6 . . ?
C020 C02C H02M 109.6 . . ?
C020 C02C H02N 109.6 . . ?
H02M C02C H02N 108.2 . . ?
O00G C02D C01T 109.5(8) . . ?
O00G C02D H02O 109.8 . . ?
O00G C02D H02P 109.8 . . ?
C01T C02D H02O 109.8 . . ?
C01T C02D H02P 109.8 . . ?
H02O C02D H02P 108.2 . . ?
C023 C02E H02Q 109.5 . . ?
C023 C02E H02R 109.5 . . ?
C023 C02E H02S 109.5 . . ?
H02Q C02E H02R 109.5 . . ?
H02Q C02E H02S 109.5 . . ?
H02R C02E H02S 109.5 . . ?
Cl08 C02F H4AA 109.2 . . ?
Cl08 C02F H 109.2 . . ?
H4AA C02F H 107.9 . . ?
C02G C02F Cl08 112.1(10) . . ?
C02G C02F H4AA 109.2 . . ?
C02G C02F H 109.2 . . ?
Cl06 C02G H5AA 108.7 . . ?
Cl06 C02G HA 108.7 . . ?
C02F C02G Cl06 114.3(10) . . ?
C02F C02G H5AA 108.7 . . ?
C02F C02G HA 108.7 . . ?
H5AA C02G HA 107.6 . . ?
Cl C02I HB 111.2 . . ?
Cl C02I H2AA 111.2 . . ?
HB C02I H2AA 109.1 . . ?
HC C02I HD 108.1 . . ?
HE C02I HF 106.5 . . ?
HG C02I HH 108.1 . . ?
C02M C02I Cl 103.0(9) . . ?
C02M C02I HB 111.2 . . ?
C02M C02I H2AA 111.2 . . ?
C02M C02I HC 109.6 . . ?
C02M C02I HD 109.6 . . ?
C02M C02I HE 106.6 . . ?
C02M C02I HF 106.6 . . ?
C02M C02I HG 109.5 . . ?
C02M C02I HH 109.5 . . ?
C02M C02I Cl6 110.2(13) . . ?
C02M C02I Cl7 123.1(10) . . ?
C02M C02I Cl10 110.7(13) . . ?
Cl6 C02I HC 109.6 . . ?
Cl6 C02I HD 109.6 . . ?
Cl7 C02I HE 106.6 . . ?
Cl7 C02I HF 106.6 . . ?
Cl10 C02I HG 109.5 . . ?
Cl10 C02I HH 109.5 . . ?
C023 C02K H02T 109.5 . . ?
C023 C02K H02U 109.5 . . ?
C023 C02K H02V 109.5 . . ?
H02T C02K H02U 109.5 . . ?
H02T C02K H02V 109.5 . . ?
H02U C02K H02V 109.5 . . ?
C01N C12 H12A 109.5 . . ?
C01N C12 H12B 109.5 . . ?
C01N C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Cl00 C02M H3AA 108.2 . . ?
Cl00 C02M HI 108.2 . . ?
C02I C02M Cl00 116.6(8) . . ?
C02I C02M H3AA 108.2 . . ?
C02I C02M HI 108.2 . . ?
C02I C02M HJ 94.9 . . ?
C02I C02M HK 94.9 . . ?
C02I C02M Cl8 164.3(9) . . ?
H3AA C02M HI 107.3 . . ?
HJ C02M HK 103.2 . . ?
Cl8 C02M HJ 94.9 . . ?
Cl8 C02M HK 94.9 . . ?
Cl03 C02N H6AA 109.4 . . ?
Cl03 C02N HL 109.4 . . ?
C02N C02N Cl03 111.2(12) 3_776 . ?
C02N C02N H6AA 109.4 3_776 . ?
C02N C02N HL 109.4 3_776 . ?
H6AA C02N HL 108.0 . . ?
C022 C02O H02W 109.5 . . ?
C022 C02O H02X 109.5 . . ?
C022 C02O H02Y 109.5 . . ?
H02W C02O H02X 109.5 . . ?
H02W C02O H02Y 109.5 . . ?
H02X C02O H02Y 109.5 . . ?
C01N C1AA H1AA 109.5 . . ?
C01N C1AA H1AB 109.5 . . ?
C01N C1AA H1AC 109.5 . . ?
H1AA C1AA H1AB 109.5 . . ?
H1AA C1AA H1AC 109.5 . . ?
H1AB C1AA H1AC 109.5 . . ?
C01N C0 H0A 109.5 . . ?
C01N C0 H0B 109.5 . . ?
C01N C0 H0C 109.5 . . ?
H0A C0 H0B 109.5 . . ?
H0A C0 H0C 109.5 . . ?
H0B C0 H0C 109.5 . . ?
C023 C02U H02Z 109.5 . . ?
C023 C02U HM 109.5 . . ?
C023 C02U HN 109.5 . . ?
H02Z C02U HM 109.5 . . ?
H02Z C02U HN 109.5 . . ?
HM C02U HN 109.5 . . ?
C02A C0AA H0AA 109.5 . . ?
C02A C0AA H0AB 109.5 . . ?
C02A C0AA H0AC 109.5 . . ?
H0AA C0AA H0AB 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
C028 C02Z H02 110.7 . . ?
C028 C02Z HO 110.7 . . ?
C028 C02Z C032 105.3(18) . . ?
H02 C02Z HO 108.8 . . ?
C032 C02Z H02 110.7 . . ?
C032 C02Z HO 110.7 . . ?
C02Z C032 H03A 109.5 . . ?
C02Z C032 H03B 109.5 . . ?
C02Z C032 H03C 109.5 . . ?
H03A C032 H03B 109.5 . . ?
H03A C032 H03C 109.5 . . ?
H03B C032 H03C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
C028 C21 C20 113.7(17) . . ?
C028 C21 H21A 108.8 . . ?
C028 C21 H21B 108.8 . . ?
C20 C21 H21A 108.8 . . ?
C20 C21 H21B 108.8 . . ?
H21A C21 H21B 107.7 . . ?
C02A C18B H18A 109.5 . . ?
C02A C18B H18B 109.5 . . ?
C02A C18B H18C 109.5 . . ?
H18A C18B H18B 109.5 . . ?
H18A C18B H18C 109.5 . . ?
H18B C18B H18C 109.5 . . ?
C02A C3 H3A 109.5 . . ?
C02A C3 H3B 109.5 . . ?
C02A C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C01N C13 H13A 109.5 . . ?
C01N C13 H13B 109.5 . . ?
C01N C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C01N C9 H9A 109.5 . . ?
C01N C9 H9B 109.5 . . ?
C01N C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C01N C7 H7A 109.5 . . ?
C01N C7 H7B 109.5 . . ?
C01N C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C02A C4 H4A 109.5 . . ?
C02A C4 H4B 109.5 . . ?
C02A C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C02A C5 H5A 109.5 . . ?
C02A C5 H5B 109.5 . . ?
C02A C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C02A C18A H18D 109.5 . . ?
C02A C18A H18E 109.5 . . ?
C02A C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
Cl2 C6 H6A 105.4 . . ?
Cl2 C6 H6B 105.4 . . ?
H6A C6 H6B 106.0 . . ?
C8 C6 Cl2 127.6(19) . . ?
C8 C6 H6A 105.4 . . ?
C8 C6 H6B 105.4 . . ?
Cl0A C8 H8A 108.2 . . ?
Cl0A C8 H8B 108.2 . . ?
C6 C8 Cl0A 116.2(18) . . ?
C6 C8 H8A 108.2 . . ?
C6 C8 H8B 108.2 . . ?
H8A C8 H8B 107.4 . . ?
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 2.5129(19) . ?
Ir1 Cl1 2.525(2) 3_656 ?
Ir1 N1 2.035(8) . ?
Ir1 N2 2.021(7) 3_656 ?
Ir1 C2 2.031(9) 3_656 ?
Ir1 C1 2.028(8) . ?
Cl1 Ir1 2.525(2) 3_656 ?
Cl03 C02N 1.778(12) . ?
Cl04 C01Z 1.757(11) . ?
Cl05 C01Z 1.749(11) . ?
Cl06 C02G 1.721(14) . ?
Cl00 C02M 1.756(10) . ?
Cl08 C02F 1.768(13) . ?
O00A C010 1.438(10) . ?
O00A C015 1.379(10) . ?
O00B C00X 1.409(10) . ?
O00B C028 1.407(13) . ?
N1 C00K 1.366(11) . ?
N1 N00L 1.320(10) . ?
N2 Ir1 2.021(7) 3_656 ?
N2 N00E 1.322(10) . ?
N2 C00O 1.384(11) . ?
N00E N00M 1.328(10) . ?
O00G C01F 1.384(11) . ?
O00G C02D 1.421(12) . ?
N00H N00L 1.353(11) . ?
N00H C00R 1.339(12) . ?
N00H C01T 1.458(11) . ?
O00I C01U 1.396(11) . ?
O00I C02C 1.458(12) . ?
C00J H00A 0.9900 . ?
C00J H00B 0.9900 . ?
C00J N00M 1.491(10) . ?
C00J C010 1.523(13) . ?
C00K C00R 1.390(13) . ?
C00K C00V 1.442(13) . ?
N00M C011 1.349(11) . ?
C00N C00O 1.451(12) . ?
C00N C2 1.413(13) . ?
C00N C016 1.395(13) . ?
C00O C011 1.384(12) . ?
C00P H00P 0.9500 . ?
C00P C2 1.419(12) . ?
C00P C00W 1.382(13) . ?
C2 Ir1 2.031(9) 3_656 ?
C00R H00R 0.9500 . ?
C00S H00S 0.9500 . ?
C00S C1 1.395(13) . ?
C00S C01L 1.392(13) . ?
C00T C00X 1.389(13) . ?
C00T C00Y 1.534(12) . ?
C00T C01G 1.397(12) . ?
C1 C00V 1.407(13) . ?
C00V C014 1.398(13) . ?
C00W H00W 0.9500 . ?
C00W C01D 1.396(14) . ?
C00X C013 1.393(13) . ?
C00Y H00C 0.9900 . ?
C00Y H00D 0.9900 . ?
C00Y C00Z 1.500(13) . ?
C00Z C015 1.406(13) . ?
C00Z C01V 1.398(13) . ?
C010 H01A 0.9900 . ?
C010 H01B 0.9900 . ?
C011 H011 0.9500 . ?
C012 C015 1.390(13) . ?
C012 C017 1.526(12) . ?
C012 C01A 1.389(13) . ?
C013 C018 1.525(12) . ?
C013 C01B 1.383(12) . ?
C014 H014 0.9500 . ?
C014 C01R 1.387(14) . ?
C016 H016 0.9500 . ?
C016 C01D 1.402(13) . ?
C017 H01C 0.9900 . ?
C017 H01D 0.9900 . ?
C017 C01C 1.516(13) . ?
C018 H01E 0.9900 . ?
C018 H01F 0.9900 . ?
C018 C01M 1.518(13) . ?
Cl C02I 1.753(11) . ?
C01A H01G 0.9500 . ?
C01A C01W 1.409(13) . ?
C01B H01H 0.9500 . ?
C01B C01H 1.394(13) . ?
C01C C01I 1.389(13) . ?
C01C C01U 1.393(13) . ?
C01D H01I 0.9500 . ?
C01E C01I 1.390(13) . ?
C01E C01J 1.387(13) . ?
C01E C022 1.544(13) . ?
C01F C01M 1.400(14) . ?
C01F C01Q 1.388(13) . ?
C01G H01J 0.9500 . ?
C01G C01H 1.400(13) . ?
C01H C023 1.533(13) . ?
C01I H01K 0.9500 . ?
C01J H01L 0.9500 . ?
C01J C01S 1.405(13) . ?
C01L H01M 0.9500 . ?
C01L C01R 1.366(15) . ?
C01M C01P 1.397(13) . ?
C01N C01W 1.552(13) . ?
C01N C12 1.544(18) . ?
C01N C1AA 1.546(18) . ?
C01N C0 1.498(18) . ?
C01N C13 1.65(5) . ?
C01N C9 1.45(5) . ?
C01N C7 1.58(5) . ?
C01O H01N 0.9800 . ?
C01O H01O 0.9800 . ?
C01O H01P 0.9800 . ?
C01O C020 1.506(15) . ?
C01P H01Q 0.9500 . ?
C01P C01Y 1.396(14) . ?
C01Q C01X 1.513(14) . ?
C01Q C025 1.411(13) . ?
C01R H01R 0.9500 . ?
C01S C01U 1.402(13) . ?
C01S C01X 1.526(13) . ?
C01T H01S 0.9900 . ?
C01T H01T 0.9900 . ?
C01T C02D 1.475(14) . ?
C01V H01V 0.9500 . ?
C01V C01W 1.382(14) . ?
C01X H01U 0.9900 . ?
C01X H01W 0.9900 . ?
C01Y C025 1.387(15) . ?
C01Y C02A 1.549(15) . ?
C01Z H01X 0.9900 . ?
C01Z H01Y 0.9900 . ?
C020 H02A 0.9900 . ?
C020 H02B 0.9900 . ?
C020 C02C 1.467(15) . ?
C021 H02C 0.9800 . ?
C021 H02D 0.9800 . ?
C021 H02E 0.9800 . ?
C021 C022 1.515(14) . ?
C022 C024 1.561(15) . ?
C022 C02O 1.542(15) . ?
C023 C02E 1.527(15) . ?
C023 C02K 1.541(17) . ?
C023 C02U 1.538(17) . ?
C024 H02F 0.9800 . ?
C024 H02G 0.9800 . ?
C024 H02H 0.9800 . ?
C025 H025 0.9500 . ?
C028 H02K 0.9900 . ?
C028 H02L 0.9900 . ?
C028 H02I 0.9900 . ?
C028 H02J 0.9900 . ?
C028 C02Z 1.498(10) . ?
C028 C21 1.501(10) . ?
C02A C0AA 1.541(12) . ?
C02A C18B 1.546(12) . ?
C02A C3 1.544(12) . ?
C02A C4 1.540(12) . ?
C02A C5 1.545(13) . ?
C02A C18A 1.541(12) . ?
C02C H02M 0.9900 . ?
C02C H02N 0.9900 . ?
C02D H02O 0.9900 . ?
C02D H02P 0.9900 . ?
C02E H02Q 0.9800 . ?
C02E H02R 0.9800 . ?
C02E H02S 0.9800 . ?
C02F H4AA 0.9900 . ?
C02F H 0.9900 . ?
C02F C02G 1.473(18) . ?
C02G H5AA 0.9900 . ?
C02G HA 0.9900 . ?
C02I HB 0.9900 . ?
C02I H2AA 0.9900 . ?
C02I HC 0.9900 . ?
C02I HD 0.9900 . ?
C02I HE 0.9900 . ?
C02I HF 0.9900 . ?
C02I HG 0.9900 . ?
C02I HH 0.9900 . ?
C02I C02M 1.518(18) . ?
C02I Cl6 1.741(11) . ?
C02I Cl7 1.728(11) . ?
C02I Cl10 1.748(11) . ?
C02K H02T 0.9800 . ?
C02K H02U 0.9800 . ?
C02K H02V 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C02M H3AA 0.9900 . ?
C02M HI 0.9900 . ?
C02M HJ 0.9900 . ?
C02M HK 0.9900 . ?
C02M Cl8 1.745(11) . ?
C02N C02N 1.44(2) 3_776 ?
C02N H6AA 0.9900 . ?
C02N HL 0.9900 . ?
C02O H02W 0.9800 . ?
C02O H02X 0.9800 . ?
C02O H02Y 0.9800 . ?
C1AA H1AA 0.9800 . ?
C1AA H1AB 0.9800 . ?
C1AA H1AC 0.9800 . ?
C0 H0A 0.9800 . ?
C0 H0B 0.9800 . ?
C0 H0C 0.9800 . ?
C02U H02Z 0.9800 . ?
C02U HM 0.9800 . ?
C02U HN 0.9800 . ?
C0AA H0AA 0.9800 . ?
C0AA H0AB 0.9800 . ?
C0AA H0AC 0.9800 . ?
C02Z H02 0.9900 . ?
C02Z HO 0.9900 . ?
C02Z C032 1.511(10) . ?
C032 H03A 0.9800 . ?
C032 H03B 0.9800 . ?
C032 H03C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20 C21 1.509(10) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C18B H18A 0.9800 . ?
C18B H18B 0.9800 . ?
C18B H18C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
Cl0A C8 1.71(2) . ?
Cl2 C6 1.64(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C8 1.50(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
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 N1 C00K C00R -172.5(6) . . . . ?
Ir1 N1 C00K C00V 5.4(9) . . . . ?
Ir1 N1 N00L N00H 169.6(6) . . . . ?
Ir1 N2 N00E N00M -174.0(6) 3_656 . . . ?
Ir1 N2 C00O C00N -2.0(10) 3_656 . . . ?
Ir1 N2 C00O C011 174.1(6) 3_656 . . . ?
Ir1 C1 C00V C00K 3.9(10) . . . . ?
Ir1 C1 C00V C014 -177.9(7) . . . . ?
Cl08 C02F C02G Cl06 66.9(13) . . . . ?
O00B C00X C013 C018 -7.5(14) . . . . ?
O00B C00X C013 C01B 177.6(8) . . . . ?
O00B C028 C02Z C032 -176.4(16) . . . . ?
O00B C028 C21 C20 -167(2) . . . . ?
N1 C00K C00R N00H 1.7(9) . . . . ?
N1 C00K C00V C1 -6.0(11) . . . . ?
N1 C00K C00V C014 175.8(8) . . . . ?
N2 N00E N00M C00J -179.3(7) . . . . ?
N2 N00E N00M C011 1.2(9) . . . . ?
N2 C00O C011 N00M 1.3(10) . . . . ?
N00E N2 C00O C00N -176.7(7) . . . . ?
N00E N2 C00O C011 -0.6(10) . . . . ?
N00E N00M C011 C00O -1.6(10) . . . . ?
O00G C01F C01M C018 3.7(12) . . . . ?
O00G C01F C01M C01P 178.4(8) . . . . ?
O00G C01F C01Q C01X -2.8(13) . . . . ?
O00G C01F C01Q C025 -177.3(8) . . . . ?
N00H C01T C02D O00G -176.0(10) . . . . ?
C00J N00M C011 C00O 178.9(8) . . . . ?
C00K N1 N00L N00H 0.7(9) . . . . ?
C00K C00V C014 C01R 176.6(9) . . . . ?
N00L N1 C00K C00R -1.5(9) . . . . ?
N00L N1 C00K C00V 176.3(7) . . . . ?
N00L N00H C00R C00K -1.4(10) . . . . ?
N00L N00H C01T C02D 85.5(12) . . . . ?
N00M C00J C010 O00A 176.6(7) . . . . ?
C00N C00O C011 N00M 175.8(11) . . . . ?
C00N C016 C01D C00W 2.0(15) . . . . ?
C00O N2 N00E N00M -0.3(9) . . . . ?
C00O C00N C2 Ir1 -2.3(10) . . . 3_656 ?
C00O C00N C2 C00P -180.0(8) . . . . ?
C00O C00N C016 C01D 178.6(9) . . . . ?
C00P C00W C01D C016 -0.1(15) . . . . ?
C2 C00N C00O N2 2.7(11) . . . . ?
C2 C00N C00O C011 -171.4(11) . . . . ?
C2 C00N C016 C01D -2.3(14) . . . . ?
C2 C00P C00W C01D -1.4(14) . . . . ?
C00R N00H N00L N1 0.4(9) . . . . ?
C00R N00H C01T C02D -92.9(13) . . . . ?
C00R C00K C00V C1 170.8(10) . . . . ?
C00R C00K C00V C014 -7.3(17) . . . . ?
C00S C1 C00V C00K -177.3(8) . . . . ?
C00S C1 C00V C014 0.9(13) . . . . ?
C00S C01L C01R C014 -0.7(17) . . . . ?
C00T C00X C013 C018 169.6(9) . . . . ?
C00T C00X C013 C01B -5.3(14) . . . . ?
C00T C00Y C00Z C015 -79.5(10) . . . . ?
C00T C00Y C00Z C01V 94.8(9) . . . . ?
C00T C01G C01H C01B -3.2(14) . . . . ?
C00T C01G C01H C023 176.3(9) . . . . ?
C1 C00S C01L C01R 0.2(16) . . . . ?
C1 C00V C014 C01R -1.4(14) . . . . ?
C00V C00K C00R N00H -175.4(10) . . . . ?
C00V C014 C01R C01L 1.2(16) . . . . ?
C00W C00P C2 Ir1 -176.3(7) . . . 3_656 ?
C00W C00P C2 C00N 1.0(13) . . . . ?
C00X O00B C028 C02Z 73.8(17) . . . . ?
C00X O00B C028 C21 161.1(18) . . . . ?
C00X C00T C00Y C00Z 119.6(9) . . . . ?
C00X C00T C01G C01H 0.0(14) . . . . ?
C00X C013 C018 C01M -115.9(10) . . . . ?
C00X C013 C01B C01H 1.9(15) . . . . ?
C00Y C00T C00X O00B 5.7(13) . . . . ?
C00Y C00T C00X C013 -171.4(9) . . . . ?
C00Y C00T C01G C01H 175.9(8) . . . . ?
C00Y C00Z C015 O00A -5.1(12) . . . . ?
C00Y C00Z C015 C012 169.4(8) . . . . ?
C00Y C00Z C01V C01W -172.3(8) . . . . ?
C00Z C01V C01W C01A 0.5(13) . . . . ?
C00Z C01V C01W C01N 179.0(8) . . . . ?
C010 O00A C015 C00Z -112.1(9) . . . . ?
C010 O00A C015 C012 73.4(10) . . . . ?
C010 C00J N00M N00E -34.8(11) . . . . ?
C010 C00J N00M C011 144.6(9) . . . . ?
C012 C017 C01C C01I 64.0(11) . . . . ?
C012 C017 C01C C01U -112.6(10) . . . . ?
C012 C01A C01W C01N -179.0(8) . . . . ?
C012 C01A C01W C01V -0.4(13) . . . . ?
C013 C018 C01M C01F 71.3(11) . . . . ?
C013 C018 C01M C01P -103.3(10) . . . . ?
C013 C01B C01H C01G 2.3(14) . . . . ?
C013 C01B C01H C023 -177.2(9) . . . . ?
C015 O00A C010 C00J 98.8(9) . . . . ?
C015 C00Z C01V C01W 2.2(13) . . . . ?
C015 C012 C017 C01C 74.8(11) . . . . ?
C015 C012 C01A C01W -2.4(13) . . . . ?
C016 C00N C00O N2 -178.1(9) . . . . ?
C016 C00N C00O C011 7.8(18) . . . . ?
C016 C00N C2 Ir1 178.5(7) . . . 3_656 ?
C016 C00N C2 C00P 0.9(13) . . . . ?
C017 C012 C015 O00A 8.2(12) . . . . ?
C017 C012 C015 C00Z -166.1(8) . . . . ?
C017 C012 C01A C01W 169.1(8) . . . . ?
C017 C01C C01I C01E -175.9(8) . . . . ?
C017 C01C C01U O00I -5.4(13) . . . . ?
C017 C01C C01U C01S 172.7(9) . . . . ?
C018 C013 C01B C01H -173.3(9) . . . . ?
C018 C01M C01P C01Y 171.8(9) . . . . ?
Cl C02I C02M Cl00 10.3(13) . . . . ?
C01A C012 C015 O00A 179.5(7) . . . . ?
C01A C012 C015 C00Z 5.2(13) . . . . ?
C01A C012 C017 C01C -96.5(10) . . . . ?
C01B C013 C018 C01M 59.1(11) . . . . ?
C01B C01H C023 C02E -170.7(10) . . . . ?
C01B C01H C023 C02K 68.4(13) . . . . ?
C01B C01H C023 C02U -50.7(13) . . . . ?
C01E C01J C01S C01U -0.9(13) . . . . ?
C01E C01J C01S C01X 176.8(8) . . . . ?
C01F O00G C02D C01T -144.1(10) . . . . ?
C01F C01M C01P C01Y -2.8(14) . . . . ?
C01F C01Q C01X C01S -71.8(12) . . . . ?
C01F C01Q C025 C01Y 0.5(15) . . . . ?
C01G C00T C00X O00B -178.5(8) . . . . ?
C01G C00T C00X C013 4.4(14) . . . . ?
C01G C00T C00Y C00Z -56.2(11) . . . . ?
C01G C01H C023 C02E 9.8(15) . . . . ?
C01G C01H C023 C02K -111.1(12) . . . . ?
C01G C01H C023 C02U 129.9(11) . . . . ?
C01I C01C C01U O00I 178.0(8) . . . . ?
C01I C01C C01U C01S -3.9(13) . . . . ?
C01I C01E C01J C01S -2.0(13) . . . . ?
C01I C01E C022 C021 -167.4(9) . . . . ?
C01I C01E C022 C024 72.0(11) . . . . ?
C01I C01E C022 C02O -46.0(12) . . . . ?
C01J C01E C01I C01C 2.1(13) . . . . ?
C01J C01E C022 C021 14.2(13) . . . . ?
C01J C01E C022 C024 -106.5(10) . . . . ?
C01J C01E C022 C02O 135.6(10) . . . . ?
C01J C01S C01U O00I -177.9(8) . . . . ?
C01J C01S C01U C01C 4.0(14) . . . . ?
C01J C01S C01X C01Q -62.5(11) . . . . ?
C01L C00S C1 Ir1 178.3(7) . . . . ?
C01L C00S C1 C00V -0.3(14) . . . . ?
C01M C01F C01Q C01X 172.3(9) . . . . ?
C01M C01F C01Q C025 -2.2(14) . . . . ?
C01M C01P C01Y C025 1.2(15) . . . . ?
C01M C01P C01Y C02A -176.4(10) . . . . ?
C01O C020 C02C O00I 178.4(10) . . . . ?
C01P C01Y C025 C01Q 0.0(15) . . . . ?
C01P C01Y C02A C0AA -48.3(19) . . . . ?
C01P C01Y C02A C18B -135.8(16) . . . . ?
C01P C01Y C02A C3 110.4(16) . . . . ?
C01P C01Y C02A C4 -9(2) . . . . ?
C01P C01Y C02A C5 64.1(17) . . . . ?
C01P C01Y C02A C18A -172.9(16) . . . . ?
C01Q C01F C01M C018 -171.4(8) . . . . ?
C01Q C01F C01M C01P 3.3(13) . . . . ?
C01T N00H N00L N1 -178.2(7) . . . . ?
C01T N00H C00R C00K 177.1(8) . . . . ?
C01U O00I C02C C020 -172.5(9) . . . . ?
C01U C01C C01I C01E 0.8(14) . . . . ?
C01U C01S C01X C01Q 115.1(10) . . . . ?
C01V C00Z C015 O00A -179.5(7) . . . . ?
C01V C00Z C015 C012 -5.1(12) . . . . ?
C01X C01Q C025 C01Y -174.0(9) . . . . ?
C01X C01S C01U O00I 4.6(14) . . . . ?
C01X C01S C01U C01C -173.6(9) . . . . ?
C022 C01E C01I C01C -176.4(8) . . . . ?
C022 C01E C01J C01S 176.5(8) . . . . ?
C025 C01Q C01X C01S 102.6(10) . . . . ?
C025 C01Y C02A C0AA 134.2(17) . . . . ?
C025 C01Y C02A C18B 46.7(18) . . . . ?
C025 C01Y C02A C3 -67.1(18) . . . . ?
C025 C01Y C02A C4 173.7(17) . . . . ?
C025 C01Y C02A C5 -113.5(16) . . . . ?
C025 C01Y C02A C18A 10(2) . . . . ?
C028 O00B C00X C00T 77.1(12) . . . . ?
C028 O00B C00X C013 -105.8(11) . . . . ?
C02A C01Y C025 C01Q 177.6(10) . . . . ?
C02C O00I C01U C01C -93.2(10) . . . . ?
C02C O00I C01U C01S 88.7(10) . . . . ?
C02D O00G C01F C01M 105.5(10) . . . . ?
C02D O00G C01F C01Q -79.3(12) . . . . ?
C12 C01N C01W C01A -54.9(12) . . . . ?
C12 C01N C01W C01V 126.6(11) . . . . ?
C1AA C01N C01W C01A 61.7(13) . . . . ?
C1AA C01N C01W C01V -116.8(11) . . . . ?
C0 C01N C01W C01A -178.2(10) . . . . ?
C0 C01N C01W C01V 3.4(14) . . . . ?
Cl7 C02I C02M Cl8 -3(5) . . . . ?
C13 C01N C01W C01A -128(2) . . . . ?
C13 C01N C01W C01V 53(2) . . . . ?
C9 C01N C01W C01A -8(3) . . . . ?
C9 C01N C01W C01V 173(2) . . . . ?
C7 C01N C01W C01A 121(2) . . . . ?
C7 C01N C01W C01V -57(2) . . . . ?
Cl2 C6 C8 Cl0A 36(3) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.101 -0.172 0.369 191.7 46.1 '1 CH2Cl2'
2 -0.101 0.172 0.631 191.7 45.4 '1 CH2Cl2'
3 -0.101 0.328 0.131 191.7 45.4 '1 CH2Cl2'
4 0.101 0.672 0.869 191.7 46.1 '1 CH2Cl2'
5 0.181 0.736 0.654 8.5 0.0 ?
6 0.181 0.764 0.154 8.5 0.0 ?
7 0.819 0.236 0.846 8.5 0.0 ?
8 0.819 0.264 0.346 8.5 0.0 ?
