#------------------------------------------------------------------------------
#$Date: 2021-05-27 04:50:44 +0300 (Thu, 27 May 2021) $
#$Revision: 265517 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/74/7707476.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_7707476
loop_
_publ_author_name
'Qiao, Liping'
'Liu, Jiangping'
'Kuang, Shi'
'Liao, Xinxing'
'Kou, Junfeng'
'Ji, Liangnian'
'Chao, Hui'
_publ_section_title
;
 A mitochondria-targeted BODIPY-Ir(III) conjugate as a photoinduced ROS
 generator for the oxidative destruction of triple-negative breast cancer
 cells
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT01460A
_journal_year                    2021
_chemical_formula_moiety
'2(C60 H45 B F2 Ir N8), 2(Cl), 2.25(H4 O2), 2(C7 H8)'
_chemical_formula_sum            'C134 H109 B2 Cl2 F4 Ir2 N16 O5.5'
_chemical_formula_weight         2584.29
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2019-11-13
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-11-17 deposited with the CCDC.	2021-05-26 downloaded from the CCDC.
;
_cell_angle_alpha                93.911(5)
_cell_angle_beta                 92.383(5)
_cell_angle_gamma                104.711(4)
_cell_formula_units_Z            2
_cell_length_a                   17.6837(15)
_cell_length_b                   18.1876(18)
_cell_length_c                   20.173(2)
_cell_measurement_reflns_used    9233
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      53.230
_cell_measurement_theta_min      2.791
_cell_volume                     6249.1(10)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0947
_diffrn_reflns_av_unetI/netI     0.1771
_diffrn_reflns_Laue_measured_fraction_full 0.958
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            49724
_diffrn_reflns_point_group_measured_fraction_full 0.958
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        25.158
_diffrn_reflns_theta_max         25.158
_diffrn_reflns_theta_min         1.014
_exptl_absorpt_coefficient_mu    2.236
_exptl_absorpt_correction_T_max  0.7504
_exptl_absorpt_correction_T_min  0.5887
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1189 before and 0.0735 after correction.
The Ratio of minimum to maximum transmission is 0.7845.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_description       needle
_exptl_crystal_F_000             2606
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.025
_refine_diff_density_max         1.732
_refine_diff_density_min         -1.526
_refine_diff_density_rms         0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1554
_refine_ls_number_reflns         21462
_refine_ls_number_restraints     150
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.1937
_refine_ls_R_factor_gt           0.0981
_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)+(0.1058P)²+60.1282P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2371
_refine_ls_wR_factor_ref         0.2726
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11979
_reflns_number_total             21462
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt01460a2.cif
_cod_data_source_block           b
_cod_original_cell_volume        6249.3(10)
_cod_original_formula_sum        'C134 H109 B2 Cl2 F4 Ir2 N16 O5.50'
_cod_database_code               7707476
_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.
;
_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, All O(H,H) groups
2. Restrained distances
 C128-C134 \\sim C135_$1-C136_$1
 with sigma of 0.02
 C128-C129 \\sim C128-C133
 with sigma of 0.02
3. Rigid bond restraints
 C94, C99, C98, C97, C96, C95
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.04
 C126, C127
 with sigma for 1-2 distances of 0.04 and sigma for 1-3 distances of 0.08
 C129, C130, C131
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.008
4. Uiso/Uaniso restraints and constraints
C140 \\sim C135 \\sim C136 \\sim C137 \\sim C141 \\sim C138 \\sim C139: within
2A with sigma of 0.008 and sigma for terminal atoms of 0.16
C135 \\sim C136 \\sim C137 \\sim C141 \\sim C138 \\sim C140 \\sim C139: within
2A with sigma of 0.008 and sigma for terminal atoms of 0.016
Uanis(O2) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(O4) \\sim Ueq, Uanis(O6) \\sim
Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O1) \\sim Ueq, Uanis(O7) \\sim Ueq, Uanis(Cl2A) \\sim Ueq: with sigma of
0.008 and sigma for terminal atoms of 0.016
Uanis(C52) \\sim Ueq, Uanis(C129) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C130) \\sim Ueq, Uanis(C134) \\sim Ueq, Uanis(C131) \\sim Ueq,
Uanis(C133) \\sim Ueq, Uanis(C128) \\sim Ueq, Uanis(C132) \\sim Ueq: with sigma
of 0.02 and sigma for terminal atoms of 0.04
5. Others
 Fixed Sof: Cl2A(0.75) O3(0.5) H3A(0.5) H3B(0.5) O4(0.5) H4A(0.5) H4B(0.5)
 O6(0.5) H6A(0.5) H6B(0.5) C128(0.4) H12D(0.4) H12E(0.4) H12F(0.4) C129(0.4)
 H129(0.4) C130(0.4) H130(0.4) C131(0.4) H131(0.4) C132(0.4) H132(0.4)
 C133(0.4) H133(0.4) C134(0.4) C135(0.6) H13A(0.6) H13B(0.6) H13C(0.6)
 C136(0.6) C137(0.6) H137(0.6) C138(0.6) H138(0.6) C139(0.6) H139(0.6)
 C140(0.6) H140(0.6) C141(0.6) H141(0.6) Cl2B(0.25)
6.a Riding coordinates:
 O1(H1A,H1B), O2(H2A,H2B), O3(H3A,H3B), O4(H4A,H4B), O6(H6A,H6B), O7(H7A,H7B)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C0AA(H0AA), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11),
 C13(H13), C14(H14), C15(H15), C16(H16), C19(H19), C20(H20), C21(H21), C22(H22),
  C23(H23), C24(H24), C25(H25), C30(H30), C31(H31), C32(H32), C36(H36),
 C37(H37), C38(H38), C39(H39), C40(H40), C43(H43), C44(H44), C46(H46), C47(H47),
  C50(H50), C56(H56), C61(H61), C62(H62), C63(H63), C64(H64), C67(H67),
 C68(H68), C69(H69), C70(H70), C72(H72), C73(H73), C74(H74), C75(H75), C78(H78),
  C79(H79), C80(H80), C81(H81), C82(H82), C83(H83), C84(H84), C89(H89),
 C90(H90), C91(H91), C95(H95), C96(H96), C97(H97), C98(H98), C99(H99),
 C102(H102), C103(H103), C105(H105), C106(H106), C110(H110), C116(H116),
 C123(H123), C124(H124), C125(H125), C126(H126), C127(H127), C129(H129),
 C130(H130), C131(H131), C132(H132), C133(H133), C137(H137), C138(H138),
 C139(H139), C140(H140), C141(H141)
6.c Fitted hexagon refined as free rotating group:
 C129(C130,C131,C132,C133,C134), C136(C137,C138,C139,C140,C141)
6.d Idealised Me refined as rotating group:
 C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C58(H58A,H58B,H58C), C59(H59A,H59B,
 H59C), C112(H11A,H11B,H11C), C113(H11D,H11E,H11F), C118(H11G,H11H,H11I),
 C119(H11J,H11K,H11L), C121(H12A,H12B,H12C), C128(H12D,H12E,H12F), C135(H13A,
 H13B,H13C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.92346(3) 1.01902(3) 0.33228(3) 0.05043(19) Uani 1 1 d . . . . .
Ir2 Ir 0.42466(4) 1.02557(3) 0.16946(4) 0.0644(2) Uani 1 1 d . . . . .
B1 B 1.4265(11) 0.4305(9) 0.1186(11) 0.061(5) Uani 1 1 d . . . . .
B2 B 0.9528(11) 0.4445(9) 0.3065(10) 0.061(5) Uani 1 1 d . . . . .
F1 F 1.4643(5) 0.4100(5) 0.1713(5) 0.079(3) Uani 1 1 d . . . . .
F2 F 1.4350(6) 0.3927(4) 0.0598(5) 0.077(3) Uani 1 1 d . . . . .
F3 F 0.9778(6) 0.4099(5) 0.3566(5) 0.086(3) Uani 1 1 d . . . . .
F4 F 0.9807(5) 0.4217(5) 0.2469(5) 0.078(3) Uani 1 1 d . . . . .
N1 N 0.9707(6) 1.1116(6) 0.2808(5) 0.046(3) Uani 1 1 d . . . . .
N2 N 0.8710(6) 0.9348(6) 0.3899(6) 0.048(3) Uani 1 1 d . . . . .
N3 N 0.9173(6) 0.9333(5) 0.2532(5) 0.041(3) Uani 1 1 d . . . . .
N4 N 1.0386(6) 0.9982(5) 0.3412(6) 0.043(3) Uani 1 1 d . . . . .
N5 N 1.0777(6) 0.7583(5) 0.1747(6) 0.047(3) Uani 1 1 d . . . . .
N6 N 1.1772(6) 0.8153(6) 0.2483(6) 0.048(3) Uani 1 1 d . . . . .
N7 N 1.3357(7) 0.4134(6) 0.1291(7) 0.060(3) Uani 1 1 d . . . . .
N8 N 1.4529(7) 0.5182(6) 0.1131(6) 0.053(3) Uani 1 1 d . . . . .
N9 N 0.4750(7) 1.1143(7) 0.2361(7) 0.062(3) Uani 1 1 d . . . . .
N10 N 0.3658(7) 0.9412(6) 0.0994(7) 0.059(3) Uani 1 1 d . . . . .
N11 N 0.4232(6) 0.9362(6) 0.2345(6) 0.056(3) Uani 1 1 d . . . . .
N12 N 0.5354(6) 1.0019(6) 0.1574(6) 0.052(3) Uani 1 1 d . . . . .
N13 N 0.5857(6) 0.7572(6) 0.2823(6) 0.050(3) Uani 1 1 d . . . . .
N14 N 0.6765(6) 0.8120(6) 0.2122(6) 0.049(3) Uani 1 1 d . . . . .
N15 N 0.8624(7) 0.4255(6) 0.3014(7) 0.064(4) Uani 1 1 d . . . . .
N16 N 0.9801(7) 0.5323(6) 0.3189(6) 0.056(3) Uani 1 1 d . . . . .
C1 C 0.9373(7) 1.1027(7) 0.4059(7) 0.044(3) Uani 1 1 d . . . . .
C2 C 0.9138(8) 1.0977(7) 0.4696(6) 0.046(3) Uani 1 1 d . . . . .
H2 H 0.8902 1.0489 0.4841 0.055 Uiso 1 1 calc R . . . .
C0AA C 0.9235(8) 1.1627(8) 0.5144(8) 0.056(4) Uani 1 1 d . . . . .
H0AA H 0.9069 1.1578 0.5584 0.068 Uiso 1 1 calc R . . . .
C4 C 0.9571(9) 1.2330(8) 0.4939(8) 0.063(4) Uani 1 1 d . . . . .
H4 H 0.9634 1.2772 0.5236 0.076 Uiso 1 1 calc R . . . .
C5 C 0.9819(8) 1.2398(7) 0.4305(7) 0.054(4) Uani 1 1 d . . . . .
H5 H 1.0069 1.2887 0.4170 0.064 Uiso 1 1 calc R . . . .
C6 C 0.9707(8) 1.1761(7) 0.3861(7) 0.046(3) Uani 1 1 d . . . . .
C7 C 0.9901(8) 1.1814(7) 0.3179(8) 0.054(4) Uani 1 1 d . . . . .
C8 C 1.0211(9) 1.2466(8) 0.2864(9) 0.067(5) Uani 1 1 d . . . . .
H8 H 1.0340 1.2952 0.3107 0.081 Uiso 1 1 calc R . . . .
C9 C 1.0334(10) 1.2402(9) 0.2178(9) 0.072(5) Uani 1 1 d . . . . .
H9 H 1.0555 1.2847 0.1961 0.087 Uiso 1 1 calc R . . . .
C10 C 1.0140(9) 1.1717(9) 0.1831(8) 0.066(4) Uani 1 1 d . . . . .
H10 H 1.0208 1.1673 0.1366 0.079 Uiso 1 1 calc R . . . .
C11 C 0.9841(8) 1.1077(8) 0.2163(8) 0.055(4) Uani 1 1 d . . . . .
H11 H 0.9726 1.0590 0.1923 0.066 Uiso 1 1 calc R . . . .
C12 C 0.8124(8) 1.0267(7) 0.3219(7) 0.045(3) Uani 1 1 d . . . . .
C13 C 0.7833(8) 1.0789(7) 0.2869(8) 0.055(4) Uani 1 1 d . . . . .
H13 H 0.8167 1.1132 0.2608 0.066 Uiso 1 1 calc R . . . .
C14 C 0.7048(9) 1.0801(8) 0.2907(8) 0.061(4) Uani 1 1 d . . . . .
H14 H 0.6865 1.1172 0.2685 0.073 Uiso 1 1 calc R . . . .
C15 C 0.6540(9) 1.0302(9) 0.3249(8) 0.068(5) Uani 1 1 d . . . . .
H15 H 0.6005 1.0312 0.3252 0.081 Uiso 1 1 calc R . . . .
C16 C 0.6806(9) 0.9777(8) 0.3593(8) 0.061(4) Uani 1 1 d . . . . .
H16 H 0.6456 0.9429 0.3840 0.074 Uiso 1 1 calc R . . . .
C17 C 0.7586(8) 0.9761(7) 0.3576(7) 0.050(3) Uani 1 1 d . . . . .
C18 C 0.7920(9) 0.9247(7) 0.3947(7) 0.053(4) Uani 1 1 d . . . . .
C19 C 0.7516(8) 0.8701(8) 0.4357(7) 0.056(4) Uani 1 1 d . . . . .
H19 H 0.6971 0.8634 0.4403 0.068 Uiso 1 1 calc R . . . .
C20 C 0.7914(9) 0.8262(8) 0.4694(7) 0.060(4) Uani 1 1 d . . . . .
H20 H 0.7642 0.7892 0.4969 0.072 Uiso 1 1 calc R . . . .
C21 C 0.8688(9) 0.8360(7) 0.4630(7) 0.053(4) Uani 1 1 d . . . . .
H21 H 0.8960 0.8049 0.4850 0.063 Uiso 1 1 calc R . . . .
C22 C 0.9093(9) 0.8924(7) 0.4236(7) 0.049(3) Uani 1 1 d . . . . .
H22 H 0.9643 0.9006 0.4208 0.059 Uiso 1 1 calc R . . . .
C23 C 0.8565(8) 0.9036(7) 0.2108(7) 0.046(3) Uani 1 1 d . . . . .
H23 H 0.8113 0.9226 0.2134 0.055 Uiso 1 1 calc R . . . .
C24 C 0.8566(8) 0.8447(8) 0.1620(7) 0.053(4) Uani 1 1 d . . . . .
H24 H 0.8124 0.8258 0.1315 0.064 Uiso 1 1 calc R . . . .
C25 C 0.9191(8) 0.8143(7) 0.1579(7) 0.047(3) Uani 1 1 d . . . . .
H25 H 0.9185 0.7738 0.1254 0.057 Uiso 1 1 calc R . . . .
C26 C 0.9851(7) 0.8441(6) 0.2032(7) 0.044(3) Uani 1 1 d . . . . .
C27 C 0.9822(7) 0.9036(7) 0.2486(6) 0.042(3) Uani 1 1 d . . . . .
C28 C 1.0461(7) 0.9394(7) 0.2966(7) 0.047(4) Uani 1 1 d . . . . .
C29 C 1.1153(7) 0.9146(7) 0.2989(6) 0.041(3) Uani 1 1 d . . . . .
C30 C 1.1753(8) 0.9513(7) 0.3460(7) 0.046(3) Uani 1 1 d . . . . .
H30 H 1.2224 0.9354 0.3495 0.055 Uiso 1 1 calc R . . . .
C31 C 1.1654(8) 1.0099(7) 0.3867(7) 0.049(3) Uani 1 1 d . . . . .
H31 H 1.2060 1.0363 0.4185 0.059 Uiso 1 1 calc R . . . .
C32 C 1.0954(8) 1.0314(7) 0.3820(7) 0.049(3) Uani 1 1 d . . . . .
H32 H 1.0900 1.0731 0.4107 0.058 Uiso 1 1 calc R . . . .
C33 C 1.1159(7) 0.8528(7) 0.2535(7) 0.043(3) Uani 1 1 d . . . . .
C34 C 1.0561(7) 0.8193(7) 0.2093(7) 0.041(3) Uani 1 1 d . . . . .
C35 C 1.0293(8) 0.6936(7) 0.1305(7) 0.050(3) Uani 1 1 d . . . . .
C36 C 1.0102(9) 0.7036(8) 0.0683(8) 0.062(4) Uani 1 1 d . . . . .
H36 H 1.0258 0.7520 0.0509 0.074 Uiso 1 1 calc R . . . .
C37 C 0.9657(11) 0.6389(11) 0.0293(9) 0.085(5) Uani 1 1 d . . . . .
H37 H 0.9493 0.6434 -0.0154 0.102 Uiso 1 1 calc R . . . .
C38 C 0.9456(11) 0.5689(9) 0.0554(9) 0.081(5) Uani 1 1 d . . . . .
H38 H 0.9168 0.5255 0.0280 0.097 Uiso 1 1 calc R . . . .
C39 C 0.9659(10) 0.5609(8) 0.1190(9) 0.074(5) Uani 1 1 d . . . . .
H39 H 0.9506 0.5126 0.1366 0.089 Uiso 1 1 calc R . . . .
C40 C 1.0090(8) 0.6231(7) 0.1581(8) 0.054(4) Uani 1 1 d . . . . .
H40 H 1.0247 0.6186 0.2029 0.065 Uiso 1 1 calc R . . . .
C41 C 1.1521(8) 0.7621(7) 0.2032(8) 0.047(3) Uani 1 1 d . . . . .
C42 C 1.1957(8) 0.7049(7) 0.1816(7) 0.050(4) Uani 1 1 d . . . . .
C43 C 1.1998(8) 0.6787(7) 0.1165(8) 0.051(4) Uani 1 1 d . . . . .
H43 H 1.1730 0.6973 0.0821 0.061 Uiso 1 1 calc R . . . .
C44 C 1.2414(8) 0.6265(7) 0.0997(7) 0.051(3) Uani 1 1 d . . . . .
H44 H 1.2424 0.6084 0.0546 0.062 Uiso 1 1 calc R . . . .
C45 C 1.2819(8) 0.6006(7) 0.1496(7) 0.048(3) Uani 1 1 d . . . . .
C46 C 1.2815(8) 0.6288(7) 0.2159(8) 0.054(4) Uani 1 1 d . . . . .
H46 H 1.3115 0.6131 0.2497 0.064 Uiso 1 1 calc R . . . .
C47 C 1.2376(8) 0.6795(7) 0.2323(7) 0.052(4) Uani 1 1 d . . . . .
H47 H 1.2356 0.6971 0.2774 0.063 Uiso 1 1 calc R . . . .
C48 C 1.2922(8) 0.4674(8) 0.1349(8) 0.056(4) Uani 1 1 d . . . . .
C49 C 1.2120(9) 0.4277(8) 0.1404(9) 0.067(4) Uani 1 1 d . . . . .
C50 C 1.2111(11) 0.3514(9) 0.1383(11) 0.091(6) Uani 1 1 d . . . . .
H50 H 1.1659 0.3109 0.1422 0.109 Uiso 1 1 calc R . . . .
C51 C 1.2869(10) 0.3424(8) 0.1296(11) 0.084(6) Uani 1 1 d . . . . .
C52 C 1.3122(12) 0.2714(9) 0.1312(12) 0.100(6) Uani 1 1 d . U . . .
H52A H 1.3444 0.2669 0.0935 0.151 Uiso 1 1 calc GR . . . .
H52B H 1.2661 0.2277 0.1282 0.151 Uiso 1 1 calc GR . . . .
H52C H 1.3430 0.2725 0.1729 0.151 Uiso 1 1 calc GR . . . .
C53 C 1.1427(9) 0.4590(9) 0.1474(9) 0.072(5) Uani 1 1 d . . . . .
H53A H 1.1497 0.4923 0.1887 0.107 Uiso 1 1 calc GR . . . .
H53B H 1.0956 0.4170 0.1487 0.107 Uiso 1 1 calc GR . . . .
H53C H 1.1371 0.4884 0.1094 0.107 Uiso 1 1 calc GR . . . .
C54 C 1.4073(8) 0.5700(7) 0.1235(7) 0.051(4) Uani 1 1 d . . . . .
C55 C 1.4569(8) 0.6439(8) 0.1179(7) 0.055(4) Uani 1 1 d . . . . .
C56 C 1.5299(9) 0.6355(8) 0.1037(7) 0.059(4) Uani 1 1 d . . . . .
H56 H 1.5747 0.6752 0.0964 0.070 Uiso 1 1 calc R . . . .
C57 C 1.5257(9) 0.5577(8) 0.1022(7) 0.055(4) Uani 1 1 d . . . . .
C58 C 1.5901(9) 0.5191(9) 0.0856(9) 0.071(5) Uani 1 1 d . . . . .
H58A H 1.5983 0.4880 0.1218 0.106 Uiso 1 1 calc GR . . . .
H58B H 1.6388 0.5579 0.0803 0.106 Uiso 1 1 calc GR . . . .
H58C H 1.5748 0.4863 0.0441 0.106 Uiso 1 1 calc GR . . . .
C59 C 1.4361(9) 0.7198(7) 0.1237(8) 0.062(4) Uani 1 1 d . . . . .
H59A H 1.3934 0.7188 0.0909 0.093 Uiso 1 1 calc GR . . . .
H59B H 1.4820 0.7606 0.1154 0.093 Uiso 1 1 calc GR . . . .
H59C H 1.4195 0.7291 0.1685 0.093 Uiso 1 1 calc GR . . . .
C120 C 1.3294(8) 0.5444(7) 0.1354(7) 0.047(3) Uani 1 1 d . . . . .
C60 C 0.4417(8) 1.1113(8) 0.1092(8) 0.053(4) Uani 1 1 d . . . . .
C61 C 0.4215(8) 1.1069(8) 0.0427(8) 0.061(4) Uani 1 1 d . . . . .
H61 H 0.3946 1.0586 0.0213 0.073 Uiso 1 1 calc R . . . .
C62 C 0.4385(9) 1.1704(8) 0.0037(9) 0.065(5) Uani 1 1 d . . . . .
H62 H 0.4212 1.1658 -0.0420 0.078 Uiso 1 1 calc R . . . .
C63 C 0.4816(9) 1.2401(8) 0.0353(9) 0.063(4) Uani 1 1 d . . . . .
H63 H 0.4972 1.2833 0.0103 0.075 Uiso 1 1 calc R . . . .
C64 C 0.5012(9) 1.2463(8) 0.1017(9) 0.066(5) Uani 1 1 d . . . . .
H64 H 0.5286 1.2946 0.1229 0.079 Uiso 1 1 calc R . . . .
C65 C 0.4819(8) 1.1828(7) 0.1400(8) 0.051(4) Uani 1 1 d . . . . .
C66 C 0.4970(8) 1.1839(8) 0.2106(9) 0.061(4) Uani 1 1 d . . . . .
C67 C 0.5295(10) 1.2475(10) 0.2536(10) 0.080(5) Uani 1 1 d . . . . .
H67 H 0.5460 1.2955 0.2355 0.096 Uiso 1 1 calc R . . . .
C68 C 0.5389(11) 1.2450(10) 0.3204(11) 0.090(6) Uani 1 1 d . . . . .
H68 H 0.5589 1.2900 0.3491 0.108 Uiso 1 1 calc R . . . .
C69 C 0.5173(10) 1.1710(12) 0.3456(11) 0.084(6) Uani 1 1 d . . . . .
H69 H 0.5250 1.1649 0.3915 0.101 Uiso 1 1 calc R . . . .
C70 C 0.4855(9) 1.1097(9) 0.3012(10) 0.069(5) Uani 1 1 d . . . . .
H70 H 0.4699 1.0608 0.3178 0.083 Uiso 1 1 calc R . . . .
C71 C 0.3152(8) 1.0367(8) 0.1803(8) 0.055(4) Uani 1 1 d . . . . .
C72 C 0.2885(10) 1.0887(9) 0.2213(9) 0.071(5) Uani 1 1 d . . . . .
H72 H 0.3240 1.1239 0.2522 0.085 Uiso 1 1 calc R . . . .
C73 C 0.2099(11) 1.0888(10) 0.2167(10) 0.076(6) Uani 1 1 d . . . . .
H73 H 0.1936 1.1264 0.2434 0.091 Uiso 1 1 calc R . . . .
C74 C 0.1557(11) 1.0382(10) 0.1765(10) 0.075(5) Uani 1 1 d . . . . .
H74 H 0.1023 1.0397 0.1759 0.091 Uiso 1 1 calc R . . . .
C75 C 0.1784(9) 0.9831(9) 0.1351(9) 0.069(5) Uani 1 1 d . . . . .
H75 H 0.1415 0.9464 0.1064 0.083 Uiso 1 1 calc R . . . .
C76 C 0.2592(9) 0.9851(8) 0.1386(9) 0.061(4) Uani 1 1 d . . . . .
C77 C 0.2849(8) 0.9315(8) 0.0956(9) 0.060(4) Uani 1 1 d . . . . .
C78 C 0.2408(10) 0.8723(8) 0.0525(9) 0.070(5) Uani 1 1 d . . . . .
H78 H 0.1854 0.8636 0.0496 0.083 Uiso 1 1 calc R . . . .
C79 C 0.2751(10) 0.8249(9) 0.0128(9) 0.072(5) Uani 1 1 d . . . . .
H79 H 0.2442 0.7841 -0.0163 0.087 Uiso 1 1 calc R . . . .
C80 C 0.3557(9) 0.8399(9) 0.0180(8) 0.063(5) Uani 1 1 d . . . . .
H80 H 0.3814 0.8097 -0.0086 0.076 Uiso 1 1 calc R . . . .
C81 C 0.3986(9) 0.8979(8) 0.0609(9) 0.064(4) Uani 1 1 d . . . . .
H81 H 0.4540 0.9076 0.0633 0.076 Uiso 1 1 calc R . . . .
C82 C 0.3652(8) 0.9063(8) 0.2721(8) 0.062(4) Uani 1 1 d . . . . .
H82 H 0.3212 0.9272 0.2744 0.074 Uiso 1 1 calc R . . . .
C83 C 0.3685(9) 0.8439(8) 0.3085(8) 0.059(4) Uani 1 1 d . . . . .
H83 H 0.3256 0.8221 0.3340 0.071 Uiso 1 1 calc R . . . .
C84 C 0.4305(9) 0.8143(8) 0.3083(7) 0.055(4) Uani 1 1 d . . . . .
H84 H 0.4331 0.7742 0.3354 0.067 Uiso 1 1 calc R . . . .
C85 C 0.4915(7) 0.8431(7) 0.2675(7) 0.049(3) Uani 1 1 d . . . . .
C86 C 0.4852(7) 0.9051(7) 0.2313(7) 0.045(3) Uani 1 1 d . . . . .
C87 C 0.5486(7) 0.9422(7) 0.1880(8) 0.049(4) Uani 1 1 d . . . . .
C88 C 0.6124(8) 0.9136(7) 0.1810(8) 0.052(4) Uani 1 1 d . . . . .
C89 C 0.6709(8) 0.9501(7) 0.1384(7) 0.052(4) Uani 1 1 d . . . . .
H89 H 0.7163 0.9324 0.1312 0.062 Uiso 1 1 calc R . . . .
C90 C 0.6583(8) 1.0117(7) 0.1087(8) 0.055(4) Uani 1 1 d . . . . .
H90 H 0.6964 1.0386 0.0811 0.066 Uiso 1 1 calc R . . . .
C91 C 0.5903(7) 1.0354(7) 0.1182(8) 0.056(4) Uani 1 1 d . . . . .
H91 H 0.5828 1.0774 0.0957 0.067 Uiso 1 1 calc R . . . .
C92 C 0.5606(7) 0.8176(7) 0.2590(7) 0.046(3) Uani 1 1 d . . . . .
C93 C 0.6176(8) 0.8501(7) 0.2170(8) 0.052(4) Uani 1 1 d . . . . .
C94 C 0.5434(8) 0.6949(8) 0.3186(8) 0.058(4) Uani 1 1 d . U . . .
C95 C 0.5344(11) 0.7084(10) 0.3839(9) 0.078(5) Uani 1 1 d . U . . .
H95 H 0.5533 0.7581 0.4057 0.093 Uiso 1 1 calc R . . . .
C96 C 0.4956(14) 0.6460(12) 0.4191(12) 0.113(8) Uani 1 1 d . U . . .
H96 H 0.4877 0.6537 0.4651 0.136 Uiso 1 1 calc R . . . .
C97 C 0.4698(15) 0.5754(12) 0.3868(14) 0.129(10) Uani 1 1 d . U . . .
H97 H 0.4425 0.5340 0.4101 0.154 Uiso 1 1 calc R . . . .
C98 C 0.4829(13) 0.5631(10) 0.3207(12) 0.111(7) Uani 1 1 d . U . . .
H98 H 0.4675 0.5129 0.2995 0.133 Uiso 1 1 calc R . . . .
C99 C 0.5181(9) 0.6230(8) 0.2852(9) 0.067(4) Uani 1 1 d . U . . .
H99 H 0.5250 0.6154 0.2390 0.080 Uiso 1 1 calc R . . . .
C100 C 0.6553(8) 0.7563(7) 0.2530(7) 0.051(4) Uani 1 1 d . . . . .
C101 C 0.7033(8) 0.7036(7) 0.2655(7) 0.050(3) Uani 1 1 d . . . . .
C102 C 0.7166(9) 0.6831(8) 0.3306(8) 0.060(4) Uani 1 1 d . . . . .
H102 H 0.6925 0.7022 0.3669 0.072 Uiso 1 1 calc R . . . .
C103 C 0.7646(8) 0.6353(8) 0.3415(8) 0.060(4) Uani 1 1 d . . . . .
H103 H 0.7723 0.6202 0.3850 0.072 Uiso 1 1 calc R . . . .
C104 C 0.8027(8) 0.6083(7) 0.2869(8) 0.050(4) Uani 1 1 d . . . . .
C105 C 0.7895(8) 0.6302(7) 0.2256(8) 0.054(4) Uani 1 1 d . . . . .
H105 H 0.8147 0.6124 0.1894 0.065 Uiso 1 1 calc R . . . .
C106 C 0.7408(7) 0.6775(7) 0.2131(7) 0.049(3) Uani 1 1 d . . . . .
H106 H 0.7333 0.6918 0.1694 0.058 Uiso 1 1 calc R . . . .
C107 C 0.8517(8) 0.5546(7) 0.2989(7) 0.052(4) Uani 1 1 d . . . . .
C108 C 0.8168(8) 0.4775(8) 0.2928(9) 0.064(5) Uani 1 1 d . . . . .
C109 C 0.7362(10) 0.4369(9) 0.2881(10) 0.078(5) Uani 1 1 d . . . . .
C110 C 0.7367(11) 0.3622(10) 0.2935(11) 0.092(6) Uani 1 1 d . . . . .
H110 H 0.6916 0.3203 0.2917 0.110 Uiso 1 1 calc R . . . .
C111 C 0.8148(10) 0.3572(9) 0.3020(10) 0.078(5) Uani 1 1 d . . . . .
C112 C 0.8422(11) 0.2872(9) 0.3098(12) 0.097(7) Uani 1 1 d . . . . .
H11A H 0.8706 0.2771 0.2709 0.145 Uiso 1 1 calc GR . . . .
H11B H 0.7970 0.2438 0.3135 0.145 Uiso 1 1 calc GR . . . .
H11C H 0.8772 0.2947 0.3501 0.145 Uiso 1 1 calc GR . . . .
C113 C 0.6649(10) 0.4657(9) 0.2780(12) 0.091(6) Uani 1 1 d . . . . .
H11D H 0.6509 0.4853 0.3210 0.136 Uiso 1 1 calc GR . . . .
H11E H 0.6214 0.4239 0.2586 0.136 Uiso 1 1 calc GR . . . .
H11F H 0.6757 0.5067 0.2479 0.136 Uiso 1 1 calc GR . . . .
C114 C 0.9327(8) 0.5824(8) 0.3136(7) 0.053(4) Uani 1 1 d . . . . .
C115 C 0.9787(8) 0.6586(8) 0.3300(7) 0.051(4) Uani 1 1 d . . . . .
C116 C 1.0538(9) 0.6516(9) 0.3426(7) 0.060(4) Uani 1 1 d . . . . .
H116 H 1.0987 0.6928 0.3539 0.072 Uiso 1 1 calc R . . . .
C117 C 1.0533(8) 0.5752(9) 0.3363(7) 0.055(4) Uani 1 1 d . . . . .
C118 C 1.1216(9) 0.5395(10) 0.3427(9) 0.072(5) Uani 1 1 d . . . . .
H11G H 1.1188 0.5133 0.3838 0.108 Uiso 1 1 calc GR . . . .
H11H H 1.1709 0.5794 0.3442 0.108 Uiso 1 1 calc GR . . . .
H11I H 1.1193 0.5027 0.3044 0.108 Uiso 1 1 calc GR . . . .
C119 C 0.9541(9) 0.7314(7) 0.3350(8) 0.058(4) Uani 1 1 d . . . . .
H11J H 0.9220 0.7341 0.2949 0.087 Uiso 1 1 calc GR . . . .
H11K H 1.0006 0.7746 0.3392 0.087 Uiso 1 1 calc GR . . . .
H11L H 0.9234 0.7331 0.3742 0.087 Uiso 1 1 calc GR . . . .
Cl1 Cl 1.0273(3) 0.8738(3) -0.0002(3) 0.0994(16) Uani 1 1 d . . . . .
Cl2A Cl 0.5459(5) 0.8746(4) 0.4836(4) 0.110(3) Uani 0.75 1 d . U P . .
O1 O 0.9594(10) 0.9880(8) 0.0861(7) 0.123(5) Uani 1 1 d . U . . .
H1A H 0.9778 0.9559 0.0637 0.185 Uiso 1 1 d R . . A .
H1B H 0.9626 1.0266 0.0638 0.185 Uiso 1 1 d R . . . .
O2 O 0.4847(12) 0.9890(10) 0.4115(9) 0.161(7) Uani 1 1 d . U . . .
H2A H 0.4991 0.9559 0.4330 0.242 Uiso 1 1 d R . . . .
H2B H 0.4386 0.9894 0.4214 0.242 Uiso 1 1 d R . . . .
O3 O 0.8477(13) 0.7973(12) -0.0129(11) 0.080(6) Uani 0.5 1 d . U P A 1
H3A H 0.8147 0.7612 0.0030 0.121 Uiso 0.5 1 d R . P A 1
H3B H 0.8355 0.8388 -0.0027 0.121 Uiso 0.5 1 d R . P A 1
O4 O 0.7311(15) 0.6793(14) 0.0447(10) 0.094(8) Uani 0.5 1 d . U P . .
H4A H 0.7314 0.7273 0.0467 0.141 Uiso 0.5 1 d R . P A .
H4B H 0.7683 0.6719 0.0203 0.141 Uiso 0.5 1 d R . P . .
O6 O 0.3491(14) 0.9966(17) 0.4346(13) 0.102(8) Uani 0.5 1 d . U P B 2
H6A H 0.3692 1.0411 0.4647 0.154 Uiso 0.5 1 d R . P B 2
H6B H 0.3929 0.9810 0.4174 0.154 Uiso 0.5 1 d R . P B 2
O7 O 0.7988(12) 0.9387(13) 0.0257(10) 0.177(8) Uani 1 1 d . U . . .
H7A H 0.8423 0.9624 0.0456 0.266 Uiso 1 1 d R . . . .
H7B H 0.8031 0.8954 0.0102 0.266 Uiso 1 1 d R . . . .
C121 C 0.2567(17) 0.5914(14) -0.1029(14) 0.141(10) Uani 1 1 d . . . . .
H12A H 0.2258 0.5593 -0.0714 0.211 Uiso 1 1 calc GR . . . .
H12B H 0.3116 0.6078 -0.0859 0.211 Uiso 1 1 calc GR . . . .
H12C H 0.2529 0.5622 -0.1461 0.211 Uiso 1 1 calc GR . . . .
C122 C 0.2257(15) 0.6604(13) -0.1109(12) 0.106(7) Uani 1 1 d . . . . .
C123 C 0.1492(13) 0.6593(12) -0.0926(11) 0.098(6) Uani 1 1 d . . . . .
H123 H 0.1177 0.6161 -0.0741 0.117 Uiso 1 1 calc R . . . .
C124 C 0.1204(13) 0.7243(13) -0.1023(13) 0.114(8) Uani 1 1 d . . . . .
H124 H 0.0693 0.7247 -0.0899 0.136 Uiso 1 1 calc R . . . .
C125 C 0.1666(16) 0.7876(14) -0.1301(13) 0.120(8) Uani 1 1 d . . . . .
H125 H 0.1478 0.8312 -0.1367 0.144 Uiso 1 1 calc R . . . .
C126 C 0.2402(16) 0.7849(15) -0.1476(12) 0.118(8) Uani 1 1 d . U . . .
H126 H 0.2723 0.8278 -0.1661 0.141 Uiso 1 1 calc R . . . .
C127 C 0.2701(14) 0.7214(14) -0.1392(12) 0.118(8) Uani 1 1 d . U . . .
H127 H 0.3207 0.7210 -0.1531 0.142 Uiso 1 1 calc R . . . .
C128 C 0.916(2) 0.532(2) 0.484(2) 0.109(18) Uani 0.4 1 d D U P . .
H12D H 0.9242 0.4818 0.4716 0.164 Uiso 0.4 1 calc GR . P . .
H12E H 0.9451 0.5528 0.5265 0.164 Uiso 0.4 1 calc GR . P . .
H12F H 0.9337 0.5664 0.4496 0.164 Uiso 0.4 1 calc GR . P . .
C129 C 0.794(2) 0.4577(15) 0.4679(16) 0.102(12) Uani 0.4 1 d D U P . .
H129 H 0.8111 0.4145 0.4530 0.123 Uiso 0.4 1 calc R . P . .
C130 C 0.7138(18) 0.4529(19) 0.4671(17) 0.114(13) Uani 0.4 1 d G U P . .
H130 H 0.6769 0.4065 0.4517 0.137 Uiso 0.4 1 calc R . P . .
C131 C 0.6880(16) 0.516(2) 0.4889(18) 0.122(15) Uani 0.4 1 d G U P . .
H131 H 0.6335 0.5128 0.4883 0.146 Uiso 0.4 1 calc R . P . .
C132 C 0.742(2) 0.5840(19) 0.5114(16) 0.115(17) Uani 0.4 1 d G U P . .
H132 H 0.7244 0.6271 0.5263 0.138 Uiso 0.4 1 calc R . P . .
C133 C 0.8218(19) 0.5887(15) 0.5122(14) 0.097(14) Uani 0.4 1 d DG U P . .
H133 H 0.8587 0.6351 0.5276 0.116 Uiso 0.4 1 calc R . P . .
C134 C 0.8475(16) 0.5256(16) 0.4904(15) 0.097(15) Uani 0.4 1 d DG U P . .
C135 C 0.722(3) 0.584(2) 0.680(2) 0.141(10) Uani 0.6 1 d D U P . .
H13A H 0.7054 0.5425 0.6443 0.212 Uiso 0.6 1 calc GR . P . .
H13B H 0.6957 0.5683 0.7202 0.212 Uiso 0.6 1 calc GR . P . .
H13C H 0.7791 0.5945 0.6888 0.212 Uiso 0.6 1 calc GR . P . .
C136 C 0.7056(19) 0.6409(12) 0.6624(14) 0.134(7) Uani 0.6 1 d D U P . .
C137 C 0.6349(15) 0.6514(12) 0.6374(14) 0.132(7) Uani 0.6 1 d G U P . .
H137 H 0.5890 0.6103 0.6346 0.159 Uiso 0.6 1 calc R . P . .
C138 C 0.6315(15) 0.7218(16) 0.6167(13) 0.132(7) Uani 0.6 1 d G U P . .
H138 H 0.5832 0.7290 0.5997 0.158 Uiso 0.6 1 calc R . P . .
C139 C 0.6987(18) 0.7819(11) 0.6210(13) 0.133(7) Uani 0.6 1 d G U P . .
H139 H 0.6963 0.8301 0.6068 0.159 Uiso 0.6 1 calc R . P . .
C140 C 0.7693(15) 0.7715(13) 0.6459(14) 0.139(8) Uani 0.6 1 d G U P . .
H140 H 0.8153 0.8125 0.6488 0.167 Uiso 0.6 1 calc R . P . .
C141 C 0.7728(15) 0.7010(17) 0.6666(14) 0.139(7) Uani 0.6 1 d G U P . .
H141 H 0.8211 0.6938 0.6837 0.167 Uiso 0.6 1 calc R . P . .
Cl2B Cl 0.3878(17) 0.7586(15) 0.4988(13) 0.130(9) Uani 0.25 1 d . . 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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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
N1 Ir1 N3 97.3(4) . . ?
N1 Ir1 N4 88.4(4) . . ?
N2 Ir1 N1 173.6(4) . . ?
N2 Ir1 N3 88.4(4) . . ?
N2 Ir1 N4 95.7(4) . . ?
N3 Ir1 N4 77.6(4) . . ?
C1 Ir1 N1 80.3(5) . . ?
C1 Ir1 N2 94.1(5) . . ?
C1 Ir1 N3 176.0(4) . . ?
C1 Ir1 N4 99.0(5) . . ?
C12 Ir1 N1 95.9(4) . . ?
C12 Ir1 N2 80.3(5) . . ?
C12 Ir1 N3 97.8(5) . . ?
C12 Ir1 N4 174.1(4) . . ?
C12 Ir1 C1 85.7(5) . . ?
N9 Ir2 N10 174.4(4) . . ?
N9 Ir2 N11 97.2(5) . . ?
N9 Ir2 N12 90.2(5) . . ?
N10 Ir2 N11 86.6(5) . . ?
N10 Ir2 N12 94.6(5) . . ?
N12 Ir2 N11 76.9(4) . . ?
C60 Ir2 N9 80.2(6) . . ?
C60 Ir2 N10 96.5(5) . . ?
C60 Ir2 N11 172.3(5) . . ?
C60 Ir2 N12 95.9(4) . . ?
C60 Ir2 C71 88.4(5) . . ?
C71 Ir2 N9 94.2(6) . . ?
C71 Ir2 N10 81.2(6) . . ?
C71 Ir2 N11 99.0(4) . . ?
C71 Ir2 N12 174.4(5) . . ?
F1 B1 F2 113.3(13) . . ?
F1 B1 N7 110.2(12) . . ?
F1 B1 N8 111.2(15) . . ?
F2 B1 N7 107.3(15) . . ?
F2 B1 N8 110.1(12) . . ?
N8 B1 N7 104.4(11) . . ?
F3 B2 F4 109.7(14) . . ?
F3 B2 N15 110.3(12) . . ?
F3 B2 N16 111.7(15) . . ?
F4 B2 N15 110.5(15) . . ?
F4 B2 N16 109.5(12) . . ?
N15 B2 N16 105.1(12) . . ?
C7 N1 Ir1 115.5(8) . . ?
C11 N1 Ir1 124.4(10) . . ?
C11 N1 C7 120.1(11) . . ?
C18 N2 Ir1 115.4(8) . . ?
C22 N2 Ir1 124.3(9) . . ?
C22 N2 C18 120.3(11) . . ?
C23 N3 Ir1 126.1(9) . . ?
C23 N3 C27 117.6(12) . . ?
C27 N3 Ir1 116.2(9) . . ?
C28 N4 Ir1 112.3(9) . . ?
C32 N4 Ir1 127.9(10) . . ?
C32 N4 C28 119.8(12) . . ?
C34 N5 C35 129.8(11) . . ?
C41 N5 C34 103.6(11) . . ?
C41 N5 C35 125.2(11) . . ?
C41 N6 C33 104.6(11) . . ?
C48 N7 B1 126.1(11) . . ?
C51 N7 B1 124.6(12) . . ?
C51 N7 C48 109.2(12) . . ?
C54 N8 B1 126.6(11) . . ?
C57 N8 B1 125.2(12) . . ?
C57 N8 C54 108.1(11) . . ?
C66 N9 Ir2 115.5(11) . . ?
C70 N9 Ir2 125.1(10) . . ?
C70 N9 C66 119.4(15) . . ?
C77 N10 Ir2 113.7(11) . . ?
C81 N10 Ir2 125.2(11) . . ?
C81 N10 C77 121.1(15) . . ?
C82 N11 Ir2 125.7(9) . . ?
C82 N11 C86 119.0(11) . . ?
C86 N11 Ir2 115.1(8) . . ?
C87 N12 Ir2 116.7(8) . . ?
C91 N12 Ir2 126.8(8) . . ?
C91 N12 C87 116.2(11) . . ?
C92 N13 C94 129.0(11) . . ?
C92 N13 C100 107.3(9) . . ?
C100 N13 C94 122.5(11) . . ?
C100 N14 C93 103.3(10) . . ?
C108 N15 B2 126.2(11) . . ?
C111 N15 B2 125.8(12) . . ?
C111 N15 C108 108.0(12) . . ?
C114 N16 B2 125.8(13) . . ?
C117 N16 B2 127.3(13) . . ?
C117 N16 C114 106.9(12) . . ?
C2 C1 Ir1 128.7(9) . . ?
C2 C1 C6 117.3(13) . . ?
C6 C1 Ir1 113.8(10) . . ?
C1 C2 C0AA 121.9(12) . . ?
C4 C0AA C2 119.4(14) . . ?
C0AA C4 C5 120.1(15) . . ?
C4 C5 C6 120.5(12) . . ?
C1 C6 C7 117.0(12) . . ?
C5 C6 C1 120.8(13) . . ?
C5 C6 C7 122.2(11) . . ?
N1 C7 C6 113.3(10) . . ?
C8 C7 N1 118.8(14) . . ?
C8 C7 C6 127.8(15) . . ?
C7 C8 C9 119.3(15) . . ?
C10 C9 C8 120.5(13) . . ?
C9 C10 C11 118.6(15) . . ?
N1 C11 C10 122.6(15) . . ?
C13 C12 Ir1 128.2(10) . . ?
C13 C12 C17 116.6(12) . . ?
C17 C12 Ir1 115.1(9) . . ?
C14 C13 C12 119.8(12) . . ?
C15 C14 C13 122.3(13) . . ?
C14 C15 C16 119.3(14) . . ?
C15 C16 C17 119.8(13) . . ?
C12 C17 C18 114.6(12) . . ?
C16 C17 C12 122.2(12) . . ?
C16 C17 C18 123.2(12) . . ?
N2 C18 C17 114.5(11) . . ?
N2 C18 C19 119.2(12) . . ?
C19 C18 C17 126.2(14) . . ?
C20 C19 C18 120.0(14) . . ?
C21 C20 C19 119.9(12) . . ?
C20 C21 C22 119.8(13) . . ?
N2 C22 C21 120.7(13) . . ?
N3 C23 C24 122.0(13) . . ?
C25 C24 C23 120.9(14) . . ?
C24 C25 C26 118.7(14) . . ?
C25 C26 C34 128.2(12) . . ?
C27 C26 C25 117.5(12) . . ?
C27 C26 C34 114.3(12) . . ?
N3 C27 C28 114.1(12) . . ?
C26 C27 N3 123.3(12) . . ?
C26 C27 C28 122.6(12) . . ?
N4 C28 C27 119.5(11) . . ?
N4 C28 C29 119.8(13) . . ?
C29 C28 C27 120.7(13) . . ?
C30 C29 C28 118.4(12) . . ?
C30 C29 C33 126.1(12) . . ?
C33 C29 C28 115.5(13) . . ?
C31 C30 C29 118.9(13) . . ?
C30 C31 C32 119.8(14) . . ?
N4 C32 C31 123.2(14) . . ?
C29 C33 N6 126.1(12) . . ?
C34 C33 N6 110.3(12) . . ?
C34 C33 C29 123.6(12) . . ?
N5 C34 C26 130.2(12) . . ?
C33 C34 N5 106.6(11) . . ?
C33 C34 C26 123.2(12) . . ?
C36 C35 N5 120.2(11) . . ?
C36 C35 C40 123.8(14) . . ?
C40 C35 N5 116.0(13) . . ?
C35 C36 C37 116.6(13) . . ?
C38 C37 C36 120.4(16) . . ?
C39 C38 C37 121.3(16) . . ?
C38 C39 C40 119.3(13) . . ?
C39 C40 C35 118.5(14) . . ?
N5 C41 C42 120.9(13) . . ?
N6 C41 N5 114.9(11) . . ?
N6 C41 C42 124.2(13) . . ?
C43 C42 C41 124.7(13) . . ?
C43 C42 C47 119.1(13) . . ?
C47 C42 C41 116.2(13) . . ?
C44 C43 C42 121.9(13) . . ?
C43 C44 C45 119.2(14) . . ?
C44 C45 C46 120.0(13) . . ?
C44 C45 C120 122.5(13) . . ?
C46 C45 C120 117.5(12) . . ?
C47 C46 C45 120.2(14) . . ?
C46 C47 C42 119.6(14) . . ?
N7 C48 C49 108.0(11) . . ?
C120 C48 N7 119.9(12) . . ?
C120 C48 C49 132.1(13) . . ?
C48 C49 C53 129.1(13) . . ?
C50 C49 C48 105.4(14) . . ?
C50 C49 C53 125.6(15) . . ?
C49 C50 C51 110.2(14) . . ?
N7 C51 C50 107.1(13) . . ?
N7 C51 C52 125.0(15) . . ?
C50 C51 C52 127.2(14) . . ?
N8 C54 C55 107.0(11) . . ?
C120 C54 N8 120.2(11) . . ?
C120 C54 C55 132.8(12) . . ?
C54 C55 C59 128.3(13) . . ?
C56 C55 C54 107.7(12) . . ?
C56 C55 C59 124.0(12) . . ?
C55 C56 C57 106.9(12) . . ?
N8 C57 C56 110.3(12) . . ?
N8 C57 C58 122.4(12) . . ?
C56 C57 C58 127.2(13) . . ?
C48 C120 C45 118.0(12) . . ?
C54 C120 C45 119.8(11) . . ?
C54 C120 C48 122.2(12) . . ?
C61 C60 Ir2 127.7(12) . . ?
C61 C60 C65 117.6(12) . . ?
C65 C60 Ir2 114.6(11) . . ?
C60 C61 C62 123.7(16) . . ?
C63 C62 C61 117.2(16) . . ?
C64 C63 C62 120.2(14) . . ?
C63 C64 C65 121.6(16) . . ?
C60 C65 C64 119.6(15) . . ?
C60 C65 C66 114.4(11) . . ?
C64 C65 C66 125.9(15) . . ?
N9 C66 C65 115.0(14) . . ?
N9 C66 C67 118.8(16) . . ?
C67 C66 C65 126.3(13) . . ?
C68 C67 C66 123.3(16) . . ?
C67 C68 C69 116.8(19) . . ?
C70 C69 C68 117.8(19) . . ?
N9 C70 C69 124.0(16) . . ?
C72 C71 Ir2 130.3(13) . . ?
C76 C71 Ir2 113.2(11) . . ?
C76 C71 C72 116.6(14) . . ?
C73 C72 C71 119.9(18) . . ?
C74 C73 C72 123.2(18) . . ?
C73 C74 C75 119.6(17) . . ?
C74 C75 C76 116.6(17) . . ?
C71 C76 C75 124.0(15) . . ?
C71 C76 C77 117.8(13) . . ?
C75 C76 C77 118.2(16) . . ?
N10 C77 C76 114.0(15) . . ?
C78 C77 N10 117.0(15) . . ?
C78 C77 C76 129.0(14) . . ?
C77 C78 C79 122.2(16) . . ?
C80 C79 C78 117.1(17) . . ?
C81 C80 C79 120.3(16) . . ?
N10 C81 C80 122.3(15) . . ?
N11 C82 C83 120.3(13) . . ?
C84 C83 C82 121.7(13) . . ?
C83 C84 C85 119.2(12) . . ?
C84 C85 C86 117.1(12) . . ?
C84 C85 C92 127.3(12) . . ?
C86 C85 C92 115.6(11) . . ?
N11 C86 C85 122.6(11) . . ?
N11 C86 C87 115.8(10) . . ?
C85 C86 C87 121.5(11) . . ?
N12 C87 C86 115.0(11) . . ?
N12 C87 C88 125.4(11) . . ?
C88 C87 C86 119.6(10) . . ?
C87 C88 C89 117.8(11) . . ?
C87 C88 C93 118.5(11) . . ?
C93 C88 C89 123.7(13) . . ?
C90 C89 C88 116.7(12) . . ?
C89 C90 C91 120.8(11) . . ?
N12 C91 C90 123.1(11) . . ?
N13 C92 C85 132.9(11) . . ?
C93 C92 N13 104.2(11) . . ?
C93 C92 C85 122.7(11) . . ?
N14 C93 C88 125.2(12) . . ?
C92 C93 N14 112.7(10) . . ?
C92 C93 C88 122.0(12) . . ?
C95 C94 N13 118.8(15) . . ?
C95 C94 C99 122.9(13) . . ?
C99 C94 N13 118.2(13) . . ?
C94 C95 C96 117.9(18) . . ?
C97 C96 C95 120(2) . . ?
C96 C97 C98 120.7(17) . . ?
C99 C98 C97 120(2) . . ?
C98 C99 C94 118.2(18) . . ?
N13 C100 C101 125.7(11) . . ?
N14 C100 N13 112.4(11) . . ?
N14 C100 C101 121.9(12) . . ?
C102 C101 C100 121.2(13) . . ?
C106 C101 C100 119.0(12) . . ?
C106 C101 C102 119.7(12) . . ?
C103 C102 C101 120.0(14) . . ?
C102 C103 C104 119.7(13) . . ?
C103 C104 C107 119.1(12) . . ?
C105 C104 C103 118.5(12) . . ?
C105 C104 C107 122.4(14) . . ?
C104 C105 C106 122.9(14) . . ?
C105 C106 C101 119.1(13) . . ?
C108 C107 C104 118.8(13) . . ?
C108 C107 C114 120.9(12) . . ?
C114 C107 C104 120.2(11) . . ?
N15 C108 C109 108.7(12) . . ?
C107 C108 N15 119.9(13) . . ?
C107 C108 C109 130.7(14) . . ?
C108 C109 C113 129.6(13) . . ?
C110 C109 C108 104.6(15) . . ?
C110 C109 C113 125.8(16) . . ?
C109 C110 C111 109.3(15) . . ?
N15 C111 C110 109.3(14) . . ?
N15 C111 C112 123.3(15) . . ?
C110 C111 C112 127.3(15) . . ?
N16 C114 C107 120.6(12) . . ?
N16 C114 C115 109.3(12) . . ?
C107 C114 C115 130.0(13) . . ?
C114 C115 C119 129.5(13) . . ?
C116 C115 C114 104.7(12) . . ?
C116 C115 C119 125.7(13) . . ?
C115 C116 C117 109.2(13) . . ?
N16 C117 C116 109.8(13) . . ?
N16 C117 C118 121.3(14) . . ?
C116 C117 C118 128.8(15) . . ?
O4 O3 O1 123.2(9) . . ?
C123 C122 C121 120(2) . . ?
C127 C122 C121 120(2) . . ?
C127 C122 C123 121(2) . . ?
C122 C123 C124 119(2) . . ?
C125 C124 C123 121(2) . . ?
C126 C125 C124 118(2) . . ?
C125 C126 C127 123(2) . . ?
C122 C127 C126 119(2) . . ?
C130 C129 C134 120.0 . . ?
C129 C130 C131 120.0 . . ?
C132 C131 C130 120.0 . . ?
C131 C132 C133 120.0 . . ?
C132 C133 C134 120.0 . . ?
C128 C134 C129 119.6(9) . . ?
C128 C134 C133 119.9(9) . . ?
C133 C134 C129 120.0 . . ?
C135 C136 C137 131(3) . . ?
C135 C136 C141 109(3) . . ?
C137 C136 C141 120.0 . . ?
C136 C137 C138 120.0 . . ?
C139 C138 C137 120.0 . . ?
C138 C139 C140 120.0 . . ?
C139 C140 C141 120.0 . . ?
C140 C141 C136 120.0 . . ?
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 N1 2.051(9) . ?
Ir1 N2 2.042(10) . ?
Ir1 N3 2.133(11) . ?
Ir1 N4 2.167(11) . ?
Ir1 C1 2.013(14) . ?
Ir1 C12 2.007(13) . ?
Ir2 N9 2.019(15) . ?
Ir2 N10 2.051(14) . ?
Ir2 N11 2.153(10) . ?
Ir2 N12 2.129(11) . ?
Ir2 C60 2.012(13) . ?
Ir2 C71 2.017(14) . ?
B1 F1 1.35(2) . ?
B1 F2 1.36(2) . ?
B1 N7 1.58(2) . ?
B1 N8 1.558(17) . ?
B2 F3 1.345(19) . ?
B2 F4 1.39(2) . ?
B2 N15 1.54(2) . ?
B2 N16 1.55(2) . ?
N1 C7 1.385(18) . ?
N1 C11 1.332(18) . ?
N2 C18 1.370(18) . ?
N2 C22 1.349(16) . ?
N3 C23 1.321(17) . ?
N3 C27 1.390(16) . ?
N4 C28 1.386(17) . ?
N4 C32 1.267(17) . ?
N5 C34 1.412(16) . ?
N5 C35 1.481(18) . ?
N5 C41 1.397(17) . ?
N6 C33 1.424(16) . ?
N6 C41 1.261(18) . ?
N7 C48 1.394(17) . ?
N7 C51 1.361(18) . ?
N8 C54 1.397(16) . ?
N8 C57 1.341(17) . ?
N9 C66 1.369(17) . ?
N9 C70 1.33(2) . ?
N10 C77 1.395(17) . ?
N10 C81 1.32(2) . ?
N11 C82 1.327(16) . ?
N11 C86 1.358(16) . ?
N12 C87 1.350(16) . ?
N12 C91 1.329(16) . ?
N13 C92 1.387(15) . ?
N13 C94 1.453(15) . ?
N13 C100 1.389(17) . ?
N14 C93 1.393(17) . ?
N14 C100 1.338(15) . ?
N15 C108 1.405(17) . ?
N15 C111 1.313(19) . ?
N16 C114 1.391(17) . ?
N16 C117 1.349(18) . ?
C1 C2 1.370(18) . ?
C1 C6 1.409(16) . ?
C2 C0AA 1.41(2) . ?
C0AA C4 1.365(19) . ?
C4 C5 1.37(2) . ?
C5 C6 1.38(2) . ?
C6 C7 1.43(2) . ?
C7 C8 1.383(17) . ?
C8 C9 1.41(2) . ?
C9 C10 1.34(2) . ?
C10 C11 1.381(18) . ?
C12 C13 1.405(17) . ?
C12 C17 1.406(17) . ?
C13 C14 1.399(19) . ?
C14 C15 1.352(19) . ?
C15 C16 1.38(2) . ?
C16 C17 1.389(19) . ?
C17 C18 1.457(18) . ?
C18 C19 1.407(17) . ?
C19 C20 1.38(2) . ?
C20 C21 1.35(2) . ?
C21 C22 1.407(17) . ?
C23 C24 1.40(2) . ?
C24 C25 1.358(19) . ?
C25 C26 1.419(19) . ?
C26 C27 1.383(18) . ?
C26 C34 1.441(17) . ?
C27 C28 1.444(19) . ?
C28 C29 1.408(17) . ?
C29 C30 1.396(19) . ?
C29 C33 1.403(18) . ?
C30 C31 1.352(19) . ?
C31 C32 1.390(18) . ?
C33 C34 1.343(18) . ?
C35 C36 1.32(2) . ?
C35 C40 1.400(18) . ?
C36 C37 1.41(2) . ?
C37 C38 1.38(2) . ?
C38 C39 1.34(2) . ?
C39 C40 1.37(2) . ?
C41 C42 1.497(18) . ?
C42 C43 1.38(2) . ?
C42 C47 1.408(19) . ?
C43 C44 1.375(18) . ?
C44 C45 1.387(19) . ?
C45 C46 1.40(2) . ?
C45 C120 1.498(18) . ?
C46 C47 1.380(19) . ?
C48 C49 1.43(2) . ?
C48 C120 1.386(18) . ?
C49 C50 1.38(2) . ?
C49 C53 1.49(2) . ?
C50 C51 1.41(2) . ?
C51 C52 1.47(2) . ?
C54 C55 1.420(18) . ?
C54 C120 1.375(18) . ?
C55 C56 1.378(19) . ?
C55 C59 1.514(19) . ?
C56 C57 1.397(19) . ?
C57 C58 1.52(2) . ?
C60 C61 1.37(2) . ?
C60 C65 1.40(2) . ?
C61 C62 1.418(18) . ?
C62 C63 1.40(2) . ?
C63 C64 1.36(2) . ?
C64 C65 1.411(18) . ?
C65 C66 1.44(2) . ?
C66 C67 1.38(2) . ?
C67 C68 1.36(3) . ?
C68 C69 1.44(2) . ?
C69 C70 1.37(3) . ?
C71 C72 1.40(2) . ?
C71 C76 1.39(2) . ?
C72 C73 1.39(2) . ?
C73 C74 1.34(3) . ?
C74 C75 1.41(2) . ?
C75 C76 1.42(2) . ?
C76 C77 1.43(2) . ?
C77 C78 1.38(2) . ?
C78 C79 1.40(2) . ?
C79 C80 1.38(2) . ?
C80 C81 1.36(2) . ?
C82 C83 1.407(19) . ?
C83 C84 1.34(2) . ?
C84 C85 1.400(18) . ?
C85 C86 1.408(17) . ?
C85 C92 1.427(18) . ?
C86 C87 1.501(17) . ?
C87 C88 1.364(18) . ?
C88 C89 1.433(17) . ?
C88 C93 1.425(17) . ?
C89 C90 1.368(17) . ?
C90 C91 1.394(18) . ?
C92 C93 1.386(17) . ?
C94 C95 1.35(2) . ?
C94 C99 1.39(2) . ?
C95 C96 1.42(2) . ?
C96 C97 1.36(3) . ?
C97 C98 1.38(3) . ?
C98 C99 1.37(2) . ?
C100 C101 1.461(18) . ?
C101 C102 1.416(19) . ?
C101 C106 1.391(19) . ?
C102 C103 1.38(2) . ?
C103 C104 1.44(2) . ?
C104 C105 1.353(19) . ?
C104 C107 1.487(17) . ?
C105 C106 1.390(18) . ?
C107 C108 1.376(19) . ?
C107 C114 1.404(19) . ?
C108 C109 1.43(2) . ?
C109 C110 1.37(2) . ?
C109 C113 1.49(2) . ?
C110 C111 1.41(2) . ?
C111 C112 1.49(2) . ?
C114 C115 1.43(2) . ?
C115 C116 1.38(2) . ?
C115 C119 1.493(19) . ?
C116 C117 1.38(2) . ?
C117 C118 1.52(2) . ?
O1 O3 3.89(3) . ?
O3 O4 2.91(3) . ?
C121 C122 1.51(3) . ?
C122 C123 1.41(3) . ?
C122 C127 1.36(3) . ?
C123 C124 1.42(3) . ?
C124 C125 1.40(3) . ?
C125 C126 1.37(3) . ?
C126 C127 1.40(3) . ?
C128 C134 1.19(4) . ?
C129 C130 1.3900 . ?
C129 C134 1.3900 . ?
C130 C131 1.3900 . ?
C131 C132 1.3900 . ?
C132 C133 1.3900 . ?
C133 C134 1.3900 . ?
C135 C136 1.22(4) . ?
C136 C137 1.3900 . ?
C136 C141 1.3900 . ?
C137 C138 1.3900 . ?
C138 C139 1.3900 . ?
C139 C140 1.3900 . ?
C140 C141 1.3900 . ?
