#------------------------------------------------------------------------------
#$Date: 2023-10-07 02:03:24 +0300 (Sat, 07 Oct 2023) $
#$Revision: 286835 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/41/7714141.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_7714141
loop_
_publ_author_name
'Tatarin, Sergei V.'
'Meshcheriakova, Elizaveta A.'
'Kozyukhin, Sergey'
'Emets, Victor'
'Bezzubov, Stanislav'
_publ_section_title
;
 Rational design of efficient photosensitizers based on cyclometalated
 iridium(III) complexes with 2-arylbenzimidazole and aromatic 1,3-diketone
 ligands
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02789A
_journal_year                    2023
_chemical_formula_moiety         'C61 H41 Ir N4 O6 S2'
_chemical_formula_sum            'C61 H41 Ir N4 O6 S2'
_chemical_formula_weight         1182.30
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-08-27
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-08-27 deposited with the CCDC.	2023-10-06 downloaded from the CCDC.
;
_cell_angle_alpha                115.4936(19)
_cell_angle_beta                 104.484(2)
_cell_angle_gamma                100.722(2)
_cell_formula_units_Z            2
_cell_length_a                   12.7102(7)
_cell_length_b                   14.9577(8)
_cell_length_c                   15.6155(8)
_cell_measurement_reflns_used    4579
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.859
_cell_measurement_theta_min      2.579
_cell_volume                     2443.6(2)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_av_unetI/netI     0.0855
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20708
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.499
_diffrn_reflns_theta_min         2.330
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_target            Mo
_diffrn_source_type              'fine-focus sealed X-ray tube'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    2.878
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6503
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1022 before and 0.0470 after correction.
The Ratio of minimum to maximum transmission is 0.8716.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_description       needle
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.174
_refine_diff_density_min         -1.128
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     695
_refine_ls_number_reflns         10066
_refine_ls_number_restraints     211
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0443
_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)+(0.0332P)²+0.6876P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.0899
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8079
_reflns_number_total             10066
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02789a2.cif
_cod_data_source_block           a
_cod_database_code               7714141
_shelx_shelxl_version_number     2018/3
_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   0.972
_shelx_estimated_absorpt_t_min   0.597
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N4-C45B \\sim N4-C31
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C45B \\sim C50B \\sim C49B \\sim C48B \\sim C47B \\sim C46B \\sim C33 \\sim C32
\\sim C31 \\sim C36 \\sim C35 \\sim C34: within 2A with sigma of 0.025 and
sigma for terminal atoms of 0.05 within 2A
Uanis(O4) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C32) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C61) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(C11) \\sim Ueq, Uanis(C12) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C86) = Uanis(C50) = Uanis(C82) = Uanis(C83)
Uanis(C31) = Uanis(C36) = Uanis(C35) = Uanis(C34) = Uanis(C33) = Uanis(C32)
Uanis(C45B) = Uanis(C46B) = Uanis(C47B) = Uanis(C48B) = Uanis(C49B) =
Uanis(C50B)
4. Others
 Fixed Sof: C45B(0.5) C50B(0.5) H50B(0.5) C49B(0.5) H49B(0.5) C48B(0.5)
 H48B(0.5) C47B(0.5) H47B(0.5) C46B(0.5) H46B(0.5) C50(0.6) C86(0.4) H86(0.4)
 C85(0.4) C84(0.4) H84(0.4) C83(0.4) H83(0.4) C82(0.4) H82(0.4) C62(0.4)
 C49(0.6) H49(0.6) C45(0.6) C46(0.6) H46(0.6) C47(0.6) H47(0.6) C48(0.6)
 H48(0.6) O1(0.6) O2(0.6) C44(0.6) C43(0.6) H43A(0.6) H43B(0.6) H43C(0.6)
 O7(0.4) O8(0.4) C87(0.4) C63(0.4) H63A(0.4) H63B(0.4) H63C(0.4) C33(0.5)
 H33(0.5) C32(0.5) H32(0.5) C31(0.5) C36(0.5) H36(0.5) C35(0.5) H35(0.5)
 C34(0.5) H34(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C20(H20), C19(H19), C18(H18), C17(H17),
 C15(H15), C14(H14), C13(H13), C12(H12), C11(H11), C24(H24), C25(H25), C26(H26),
  C27(H27), C41(H41), C40(H40), C39(H39), C38(H38), C50B(H50B), C49B(H49B),
 C48B(H48B), C47B(H47B), C46B(H46B), C52(H52), C55(H55), C56(H56), C58(H58),
 C57(H57), C86(H86), C84(H84), C83(H83), C82(H82), C49(H49), C46(H46), C47(H47),
  C48(H48), C33(H33), C32(H32), C36(H36), C35(H35), C34(H34)
5.b Fitted hexagon refined as free rotating group:
 C45B(C50B,C49B,C48B,C47B,C46B), C86(C85,C84,C83,C82,C62), C33(C32,C31,C36,C35,
 C34)
5.c Idealised Me refined as rotating group:
 C61(H61A,H61B,H61C), C43(H43A,H43B,H43C), C63(H63A,H63B,H63C)
;
_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 0.66335(2) 0.34462(2) 0.17007(2) 0.01965(7) Uani 1 1 d . . . . .
S1 S 0.51684(12) 0.01775(10) -0.10560(10) 0.0257(3) Uani 1 1 d . . . . .
N1 N 0.7779(4) 0.2748(3) 0.1269(3) 0.0224(10) Uani 1 1 d . . . . .
N2 N 0.8146(4) 0.1434(3) 0.0121(3) 0.0256(10) Uani 1 1 d . . . . .
C9 C 0.7314(5) 0.1797(4) 0.0423(4) 0.0204(11) Uani 1 1 d . . . . .
C8 C 0.6087(5) 0.1404(4) -0.0025(4) 0.0227(12) Uani 1 1 d . . . . .
C1 C 0.5559(4) 0.2100(4) 0.0444(4) 0.0195(11) Uani 1 1 d . . . . .
C2 C 0.4334(4) 0.1623(4) -0.0104(3) 0.0180(11) Uani 1 1 d . . . . .
C3 C 0.3458(5) 0.2069(4) 0.0043(4) 0.0238(12) Uani 1 1 d . . . . .
H3 H 0.365320 0.277166 0.057301 0.029 Uiso 1 1 calc R U . . .
C4 C 0.2326(5) 0.1479(4) -0.0585(4) 0.0277(13) Uani 1 1 d . . . . .
H4 H 0.174483 0.178898 -0.049682 0.033 Uiso 1 1 calc R U . . .
C5 C 0.2011(5) 0.0431(5) -0.1352(4) 0.0321(14) Uani 1 1 d . . . . .
H5 H 0.121890 0.003049 -0.175632 0.038 Uiso 1 1 calc R U . . .
C6 C 0.2844(5) -0.0026(4) -0.1525(4) 0.0301(13) Uani 1 1 d . . . . .
H6 H 0.263329 -0.073621 -0.204481 0.036 Uiso 1 1 calc R U . . .
C7 C 0.3995(5) 0.0578(4) -0.0923(4) 0.0250(12) Uani 1 1 d . . . . .
C21 C 0.8964(5) 0.3032(4) 0.1529(4) 0.0229(12) Uani 1 1 d . . . . .
C20 C 0.9840(5) 0.3958(4) 0.2300(4) 0.0275(13) Uani 1 1 d . . . . .
H20 H 0.968454 0.453083 0.276712 0.033 Uiso 1 1 calc R U . . .
C19 C 1.0961(5) 0.4002(5) 0.2352(4) 0.0342(14) Uani 1 1 d . . . . .
H19 H 1.158585 0.462231 0.286685 0.041 Uiso 1 1 calc R U . . .
C18 C 1.1190(5) 0.3161(5) 0.1670(5) 0.0347(15) Uani 1 1 d . . . . .
H18 H 1.196841 0.321228 0.174888 0.042 Uiso 1 1 calc R U . . .
C17 C 1.0320(5) 0.2260(5) 0.0886(4) 0.0296(13) Uani 1 1 d . . . . .
H17 H 1.047666 0.169657 0.040716 0.035 Uiso 1 1 calc R U . . .
C16 C 0.9215(5) 0.2212(4) 0.0827(4) 0.0258(12) Uani 1 1 d . . . . .
C10 C 0.7984(5) 0.0615(4) -0.0869(4) 0.0282(13) Uani 1 1 d . . . . .
C15 C 0.7748(6) -0.0408(5) -0.1097(5) 0.0418(16) Uani 1 1 d . . . . .
H15 H 0.767198 -0.058942 -0.059687 0.050 Uiso 1 1 calc R U . . .
C14 C 0.7619(7) -0.1179(5) -0.2051(5) 0.057(2) Uani 1 1 d . . . . .
H14 H 0.745232 -0.189010 -0.220733 0.069 Uiso 1 1 calc R U . . .
C13 C 0.7732(6) -0.0920(5) -0.2779(5) 0.0521(19) Uani 1 1 d . . . . .
H13 H 0.767698 -0.144826 -0.342352 0.063 Uiso 1 1 calc R U . . .
C12 C 0.7923(7) 0.0087(6) -0.2578(6) 0.067(2) Uani 1 1 d . U . . .
H12 H 0.795852 0.025927 -0.309119 0.081 Uiso 1 1 calc R U . . .
C11 C 0.8065(7) 0.0865(5) -0.1610(5) 0.062(2) Uani 1 1 d . U . . .
H11 H 0.821933 0.157360 -0.145866 0.074 Uiso 1 1 calc R U . . .
S2 S 0.65398(15) 0.60201(11) 0.09505(12) 0.0388(4) Uani 1 1 d . . . . .
N3 N 0.5539(4) 0.4247(3) 0.2139(3) 0.0264(10) Uani 1 1 d . . . . .
N4 N 0.5237(4) 0.5778(3) 0.2598(4) 0.0344(12) Uani 1 1 d D . . . .
C30 C 0.5692(5) 0.5098(4) 0.2023(4) 0.0285(13) Uani 1 1 d . . . . .
C29 C 0.6299(5) 0.5129(4) 0.1387(4) 0.0286(13) Uani 1 1 d . . . . .
C22 C 0.6717(5) 0.4302(4) 0.1016(4) 0.0272(13) Uani 1 1 d . . . . .
C23 C 0.7279(5) 0.4404(4) 0.0352(4) 0.0294(13) Uani 1 1 d . . . . .
C24 C 0.7823(5) 0.3755(5) -0.0188(4) 0.0348(14) Uani 1 1 d . . . . .
H24 H 0.784928 0.314732 -0.013917 0.042 Uiso 1 1 calc R U . . .
C25 C 0.8313(6) 0.3990(5) -0.0781(5) 0.0478(18) Uani 1 1 d . . . . .
H25 H 0.867803 0.354352 -0.114359 0.057 Uiso 1 1 calc R U . . .
C26 C 0.8286(7) 0.4886(5) -0.0864(5) 0.057(2) Uani 1 1 d . . . . .
H26 H 0.864311 0.504436 -0.127214 0.068 Uiso 1 1 calc R U . . .
C27 C 0.7746(6) 0.5534(5) -0.0359(5) 0.0482(18) Uani 1 1 d . . . . .
H27 H 0.771463 0.613220 -0.042465 0.058 Uiso 1 1 calc R U . . .
C28 C 0.7245(5) 0.5298(4) 0.0252(4) 0.0361(15) Uani 1 1 d . . . . .
C42 C 0.4947(5) 0.4367(4) 0.2789(4) 0.0276(13) Uani 1 1 d . . . . .
C41 C 0.4541(4) 0.3714(5) 0.3133(4) 0.0304(13) Uani 1 1 d . . . . .
H41 H 0.464965 0.305089 0.291870 0.037 Uiso 1 1 calc R U . . .
C40 C 0.3976(5) 0.4049(5) 0.3793(4) 0.0379(15) Uani 1 1 d . . . . .
H40 H 0.369857 0.361774 0.404595 0.046 Uiso 1 1 calc R U . . .
C39 C 0.3806(5) 0.5022(5) 0.4096(4) 0.0411(16) Uani 1 1 d . . . . .
H39 H 0.341040 0.523339 0.455072 0.049 Uiso 1 1 calc R U . . .
C38 C 0.4191(5) 0.5678(5) 0.3758(4) 0.0423(16) Uani 1 1 d . . . . .
H38 H 0.407372 0.633715 0.397014 0.051 Uiso 1 1 calc R U . . .
C37 C 0.4756(5) 0.5336(5) 0.3095(4) 0.0344(14) Uani 1 1 d . . . . .
C45B C 0.5356(10) 0.6808(5) 0.2822(8) 0.0577(16) Uani 0.5 1 d DG U P A 2
C50B C 0.4880(10) 0.6979(7) 0.2026(6) 0.0577(16) Uani 0.5 1 d G U P A 2
H50B H 0.447903 0.640057 0.135009 0.069 Uiso 0.5 1 calc R U P A 2
C49B C 0.4990(10) 0.7996(8) 0.2218(6) 0.0577(16) Uani 0.5 1 d G U P A 2
H49B H 0.466485 0.811363 0.167454 0.069 Uiso 0.5 1 calc R U P A 2
C48B C 0.5577(10) 0.8843(6) 0.3207(7) 0.0577(16) Uani 0.5 1 d G U P A 2
H48B H 0.565196 0.953816 0.333877 0.069 Uiso 0.5 1 calc R U P A 2
C47B C 0.6053(9) 0.8671(6) 0.4003(6) 0.0577(16) Uani 0.5 1 d G U P A 2
H47B H 0.645327 0.924964 0.467856 0.069 Uiso 0.5 1 calc R U P A 2
C46B C 0.5942(9) 0.7654(7) 0.3810(7) 0.0577(16) Uani 0.5 1 d G U P A 2
H46B H 0.626747 0.753658 0.435413 0.069 Uiso 0.5 1 calc R U P A 2
O6 O 0.7882(3) 0.4830(3) 0.2989(3) 0.0275(9) Uani 1 1 d . . . . .
O5 O 0.6614(3) 0.2759(3) 0.2661(3) 0.0219(8) Uani 1 1 d . . . . .
O3 O 0.8297(4) 0.2103(3) 0.6983(3) 0.0515(13) Uani 1 1 d . . . . .
O4 O 0.9350(4) 0.3416(4) 0.6885(4) 0.0663(15) Uani 1 1 d . U . . .
C51 C 0.8176(4) 0.5035(4) 0.3911(4) 0.0225(11) Uani 1 1 d . . . . .
C52 C 0.7884(5) 0.4315(4) 0.4232(4) 0.0253(12) Uani 1 1 d . . . . .
H52 H 0.821595 0.456736 0.494454 0.030 Uiso 1 1 calc R U . . .
C53 C 0.7152(4) 0.3257(4) 0.3615(4) 0.0214(11) Uani 1 1 d . . . . .
C61 C 1.0301(7) 0.3702(7) 0.7802(6) 0.080(3) Uani 1 1 d . U . . .
H61A H 1.039077 0.306228 0.779567 0.119 Uiso 1 1 calc R U . . .
H61B H 1.013952 0.412152 0.840587 0.119 Uiso 1 1 calc R U . . .
H61C H 1.101361 0.411356 0.782387 0.119 Uiso 1 1 calc R U . . .
C54 C 0.6940(5) 0.2669(4) 0.4164(4) 0.0234(12) Uani 1 1 d . . . . .
C55 C 0.5868(5) 0.1912(4) 0.3788(4) 0.0252(12) Uani 1 1 d . . . . .
H55 H 0.529947 0.174231 0.316436 0.030 Uiso 1 1 calc R U . . .
C56 C 0.5615(5) 0.1399(4) 0.4312(4) 0.0304(13) Uani 1 1 d . . . . .
H56 H 0.487738 0.088806 0.405054 0.037 Uiso 1 1 calc R U . . .
C58 C 0.6455(5) 0.1641(4) 0.5224(4) 0.0319(14) Uani 1 1 d . . . . .
H58 H 0.628783 0.130212 0.559086 0.038 Uiso 1 1 calc R U . . .
C59 C 0.7523(5) 0.2370(4) 0.5589(4) 0.0324(14) Uani 1 1 d . . . . .
C57 C 0.7766(5) 0.2893(4) 0.5065(4) 0.0309(13) Uani 1 1 d . . . . .
H57 H 0.850333 0.340492 0.532966 0.037 Uiso 1 1 calc R U . . .
C60 C 0.8419(6) 0.2591(5) 0.6551(5) 0.0471(18) Uani 1 1 d . . . . .
C50 C 0.8983(14) 0.6148(8) 0.4657(9) 0.028(2) Uani 0.6 1 d . . P B 1
C86 C 0.8579(9) 0.6899(8) 0.4370(7) 0.028(2) Uani 0.4 1 d G . P B 2
H86 H 0.810741 0.665631 0.368312 0.034 Uiso 0.4 1 calc R U P B 2
C85 C 0.9078(10) 0.7972(7) 0.5063(7) 0.031(3) Uani 0.4 1 d G . P B 2
C84 C 0.9767(9) 0.8328(7) 0.6068(7) 0.033(4) Uani 0.4 1 d G . P B 2
H84 H 1.010814 0.906078 0.654174 0.040 Uiso 0.4 1 calc R U P B 2
C83 C 0.9958(11) 0.7610(11) 0.6378(9) 0.028(2) Uani 0.4 1 d G . P B 2
H83 H 1.042903 0.785302 0.706498 0.034 Uiso 0.4 1 calc R U P B 2
C82 C 0.9459(16) 0.6537(10) 0.5685(13) 0.028(2) Uani 0.4 1 d G . P B 2
H82 H 0.958911 0.604690 0.589730 0.034 Uiso 0.4 1 calc R U P B 2
C62 C 0.8769(15) 0.6182(7) 0.4680(11) 0.027(6) Uiso 0.4 1 d G . P B 2
C49 C 0.9114(9) 0.6855(7) 0.4292(7) 0.031(3) Uani 0.6 1 d . . P B 1
H49 H 0.868347 0.662020 0.359723 0.037 Uiso 0.6 1 calc R U P B 1
C45 C 0.9841(9) 0.7868(7) 0.4905(7) 0.033(2) Uani 0.6 1 d . . P B 1
C46 C 1.0488(10) 0.8214(7) 0.5927(7) 0.034(2) Uani 0.6 1 d . . P B 1
H46 H 1.101122 0.891355 0.636136 0.041 Uiso 0.6 1 calc R U P B 1
C47 C 1.0359(8) 0.7542(8) 0.6292(7) 0.023(2) Uani 0.6 1 d . . P B 1
H47 H 1.077419 0.778194 0.699113 0.028 Uiso 0.6 1 calc R U P B 1
C48 C 0.9622(13) 0.6499(9) 0.5649(10) 0.026(3) Uani 0.6 1 d . . P B 1
H48 H 0.956676 0.603046 0.590933 0.031 Uiso 0.6 1 calc R U P B 1
O1 O 1.0891(7) 0.9385(6) 0.4907(6) 0.053(2) Uani 0.6 1 d . . P B 1
O2 O 0.9244(8) 0.8209(6) 0.3572(6) 0.045(2) Uani 0.6 1 d . . P B 1
C44 C 1.0046(11) 0.8593(8) 0.4479(8) 0.044(3) Uani 0.6 1 d . . P B 1
C43 C 0.9370(13) 0.8805(8) 0.3057(8) 0.072(5) Uani 0.6 1 d . . P B 1
H43A H 0.864683 0.855707 0.248307 0.108 Uiso 0.6 1 calc R U P B 1
H43B H 0.999351 0.870893 0.280049 0.108 Uiso 0.6 1 calc R U P B 1
H43C H 0.955499 0.955250 0.353805 0.108 Uiso 0.6 1 calc R U P B 1
O7 O 0.8517(11) 0.8300(9) 0.3731(9) 0.040(3) Uani 0.4 1 d . . P B 2
O8 O 0.9004(11) 0.9651(7) 0.5339(8) 0.048(3) Uani 0.4 1 d . . P B 2
C87 C 0.8871(14) 0.8765(11) 0.4776(11) 0.035(4) Uani 0.4 1 d . . P B 2
C63 C 0.8322(14) 0.8997(12) 0.3323(12) 0.043(4) Uani 0.4 1 d . . P B 2
H63A H 0.771893 0.858745 0.263706 0.065 Uiso 0.4 1 calc R U P B 2
H63B H 0.903856 0.932927 0.328692 0.065 Uiso 0.4 1 calc R U P B 2
H63C H 0.807916 0.954112 0.377226 0.065 Uiso 0.4 1 calc R U P B 2
C33 C 0.6731(8) 0.8632(7) 0.3631(8) 0.074(2) Uani 0.5 1 d G U P A 1
H33 H 0.744147 0.916917 0.412244 0.088 Uiso 0.5 1 calc R U P A 1
C32 C 0.6492(10) 0.7634(8) 0.3518(8) 0.074(2) Uani 0.5 1 d G U P A 1
H32 H 0.703840 0.748828 0.393288 0.088 Uiso 0.5 1 calc R U P A 1
C31 C 0.5452(11) 0.6848(6) 0.2798(10) 0.074(2) Uani 0.5 1 d DG U P A 1
C36 C 0.4652(9) 0.7061(8) 0.2191(9) 0.074(2) Uani 0.5 1 d G U P A 1
H36 H 0.394199 0.652397 0.169907 0.088 Uiso 0.5 1 calc R U P A 1
C35 C 0.4892(10) 0.8059(9) 0.2304(8) 0.074(2) Uani 0.5 1 d G U P A 1
H35 H 0.434504 0.820484 0.188861 0.088 Uiso 0.5 1 calc R U P A 1
C34 C 0.5931(11) 0.8845(7) 0.3023(9) 0.074(2) Uani 0.5 1 d G U P A 1
H34 H 0.609478 0.952745 0.310029 0.088 Uiso 0.5 1 calc R U P A 1
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'
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'
S S 0.1246 0.1234 '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 175.86(18) . . ?
N1 Ir1 O6 95.64(16) . . ?
N1 Ir1 O5 88.36(14) . . ?
C1 Ir1 N1 79.57(19) . . ?
C1 Ir1 N3 102.85(19) . . ?
C1 Ir1 O6 175.14(19) . . ?
C1 Ir1 O5 92.38(16) . . ?
N3 Ir1 O6 81.89(16) . . ?
N3 Ir1 O5 94.87(15) . . ?
C22 Ir1 N1 96.9(2) . . ?
C22 Ir1 C1 96.00(19) . . ?
C22 Ir1 N3 79.5(2) . . ?
C22 Ir1 O6 83.70(17) . . ?
C22 Ir1 O5 170.77(17) . . ?
O6 Ir1 O5 88.28(13) . . ?
C7 S1 C8 89.4(3) . . ?
C9 N1 Ir1 115.3(4) . . ?
C9 N1 C21 106.8(4) . . ?
C21 N1 Ir1 137.3(4) . . ?
C9 N2 C16 106.8(4) . . ?
C9 N2 C10 126.6(5) . . ?
C16 N2 C10 123.8(5) . . ?
N1 C9 N2 111.5(5) . . ?
N1 C9 C8 115.5(5) . . ?
N2 C9 C8 132.8(5) . . ?
C9 C8 S1 129.3(4) . . ?
C1 C8 S1 116.2(4) . . ?
C1 C8 C9 114.5(5) . . ?
C8 C1 Ir1 114.9(4) . . ?
C8 C1 C2 108.7(4) . . ?
C2 C1 Ir1 136.3(4) . . ?
C3 C2 C1 128.7(5) . . ?
C3 C2 C7 117.8(5) . . ?
C7 C2 C1 113.5(5) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.6(5) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 119.3 . . ?
C3 C4 C5 121.4(5) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.5(5) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 H6 120.7 . . ?
C5 C6 C7 118.5(5) . . ?
C7 C6 H6 120.7 . . ?
C2 C7 S1 112.2(4) . . ?
C6 C7 S1 125.7(4) . . ?
C6 C7 C2 122.0(5) . . ?
N1 C21 C20 130.5(5) . . ?
N1 C21 C16 108.8(5) . . ?
C20 C21 C16 120.7(5) . . ?
C21 C20 H20 121.8 . . ?
C21 C20 C19 116.4(5) . . ?
C19 C20 H20 121.8 . . ?
C20 C19 H19 119.1 . . ?
C18 C19 C20 121.8(6) . . ?
C18 C19 H19 119.1 . . ?
C19 C18 H18 119.1 . . ?
C17 C18 C19 121.7(5) . . ?
C17 C18 H18 119.1 . . ?
C18 C17 H17 121.6 . . ?
C16 C17 C18 116.8(6) . . ?
C16 C17 H17 121.6 . . ?
C21 C16 N2 106.1(5) . . ?
C17 C16 N2 131.3(5) . . ?
C17 C16 C21 122.6(5) . . ?
C15 C10 N2 121.4(5) . . ?
C15 C10 C11 119.3(6) . . ?
C11 C10 N2 119.3(5) . . ?
C10 C15 H15 119.9 . . ?
C10 C15 C14 120.2(6) . . ?
C14 C15 H15 119.9 . . ?
C15 C14 H14 119.9 . . ?
C13 C14 C15 120.2(6) . . ?
C13 C14 H14 119.9 . . ?
C14 C13 H13 119.8 . . ?
C12 C13 C14 120.4(6) . . ?
C12 C13 H13 119.8 . . ?
C13 C12 H12 120.4 . . ?
C13 C12 C11 119.2(7) . . ?
C11 C12 H12 120.4 . . ?
C10 C11 C12 120.7(6) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C28 S2 C29 89.3(3) . . ?
C30 N3 Ir1 112.1(4) . . ?
C30 N3 C42 107.3(5) . . ?
C42 N3 Ir1 137.0(4) . . ?
C30 N4 C37 108.0(5) . . ?
C30 N4 C45B 129.0(7) . . ?
C30 N4 C31 123.7(7) . . ?
C37 N4 C45B 122.3(6) . . ?
C37 N4 C31 127.2(7) . . ?
N3 C30 N4 110.3(5) . . ?
N3 C30 C29 116.0(5) . . ?
N4 C30 C29 133.6(5) . . ?
C30 C29 S2 129.5(4) . . ?
C22 C29 S2 115.5(4) . . ?
C22 C29 C30 114.9(5) . . ?
C29 C22 Ir1 113.4(4) . . ?
C29 C22 C23 109.5(5) . . ?
C23 C22 Ir1 136.0(4) . . ?
C24 C23 C22 129.3(5) . . ?
C24 C23 C28 118.2(5) . . ?
C28 C23 C22 112.5(5) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.4(5) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 119.6 . . ?
C24 C25 C26 120.8(6) . . ?
C26 C25 H25 119.6 . . ?
C25 C26 H26 119.7 . . ?
C27 C26 C25 120.5(6) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 120.6 . . ?
C26 C27 C28 118.9(6) . . ?
C28 C27 H27 120.6 . . ?
C23 C28 S2 113.2(4) . . ?
C27 C28 S2 125.7(5) . . ?
C27 C28 C23 121.2(6) . . ?
N3 C42 C41 131.2(5) . . ?
N3 C42 C37 108.6(5) . . ?
C41 C42 C37 120.2(5) . . ?
C42 C41 H41 120.9 . . ?
C40 C41 C42 118.2(6) . . ?
C40 C41 H41 120.9 . . ?
C41 C40 H40 119.7 . . ?
C41 C40 C39 120.6(6) . . ?
C39 C40 H40 119.7 . . ?
C40 C39 H39 118.9 . . ?
C38 C39 C40 122.2(6) . . ?
C38 C39 H39 118.9 . . ?
C39 C38 H38 121.6 . . ?
C39 C38 C37 116.9(6) . . ?
C37 C38 H38 121.6 . . ?
N4 C37 C42 105.8(5) . . ?
C38 C37 N4 132.4(6) . . ?
C38 C37 C42 121.8(6) . . ?
C50B C45B N4 118.4(7) . . ?
C50B C45B C46B 120.0 . . ?
C46B C45B N4 121.6(7) . . ?
C45B C50B H50B 120.0 . . ?
C49B C50B C45B 120.0 . . ?
C49B C50B H50B 120.0 . . ?
C50B C49B H49B 120.0 . . ?
C50B C49B C48B 120.0 . . ?
C48B C49B H49B 120.0 . . ?
C49B C48B H48B 120.0 . . ?
C47B C48B C49B 120.0 . . ?
C47B C48B H48B 120.0 . . ?
C48B C47B H47B 120.0 . . ?
C48B C47B C46B 120.0 . . ?
C46B C47B H47B 120.0 . . ?
C45B C46B H46B 120.0 . . ?
C47B C46B C45B 120.0 . . ?
C47B C46B H46B 120.0 . . ?
C51 O6 Ir1 126.3(3) . . ?
C53 O5 Ir1 124.0(3) . . ?
C60 O4 C61 117.4(5) . . ?
O6 C51 C52 125.7(5) . . ?
O6 C51 C50 112.5(6) . . ?
O6 C51 C62 113.9(7) . . ?
C52 C51 C50 121.6(6) . . ?
C52 C51 C62 120.0(7) . . ?
C51 C52 H52 116.4 . . ?
C51 C52 C53 127.2(5) . . ?
C53 C52 H52 116.4 . . ?
O5 C53 C52 127.6(5) . . ?
O5 C53 C54 116.0(5) . . ?
C52 C53 C54 116.3(5) . . ?
O4 C61 H61A 109.5 . . ?
O4 C61 H61B 109.5 . . ?
O4 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C55 C54 C53 119.5(5) . . ?
C57 C54 C53 121.7(5) . . ?
C57 C54 C55 118.7(5) . . ?
C54 C55 H55 119.5 . . ?
C54 C55 C56 121.1(5) . . ?
C56 C55 H55 119.5 . . ?
C55 C56 H56 120.3 . . ?
C55 C56 C58 119.4(5) . . ?
C58 C56 H56 120.3 . . ?
C56 C58 H58 120.0 . . ?
C59 C58 C56 119.9(5) . . ?
C59 C58 H58 120.0 . . ?
C58 C59 C57 120.3(5) . . ?
C58 C59 C60 118.8(5) . . ?
C57 C59 C60 120.9(5) . . ?
C54 C57 C59 120.5(5) . . ?
C54 C57 H57 119.7 . . ?
C59 C57 H57 119.7 . . ?
O3 C60 O4 124.5(6) . . ?
O3 C60 C59 123.8(6) . . ?
O4 C60 C59 111.7(5) . . ?
C49 C50 C51 117.8(9) . . ?
C48 C50 C51 124.2(9) . . ?
C48 C50 C49 117.9(9) . . ?
C85 C86 H86 120.0 . . ?
C85 C86 C62 120.0 . . ?
C62 C86 H86 120.0 . . ?
C86 C85 C84 120.0 . . ?
C86 C85 C87 121.9(9) . . ?
C84 C85 C87 118.0(9) . . ?
C85 C84 H84 120.0 . . ?
C83 C84 C85 120.0 . . ?
C83 C84 H84 120.0 . . ?
C84 C83 H83 120.0 . . ?
C84 C83 C82 120.0 . . ?
C82 C83 H83 120.0 . . ?
C83 C82 H82 120.0 . . ?
C83 C82 C62 120.0 . . ?
C62 C82 H82 120.0 . . ?
C86 C62 C51 117.7(9) . . ?
C82 C62 C51 122.3(9) . . ?
C82 C62 C86 120.0 . . ?
C50 C49 H49 119.1 . . ?
C45 C49 C50 121.8(9) . . ?
C45 C49 H49 119.1 . . ?
C49 C45 C46 119.2(9) . . ?
C49 C45 C44 121.1(9) . . ?
C46 C45 C44 119.4(9) . . ?
C45 C46 H46 120.2 . . ?
C47 C46 C45 119.5(9) . . ?
C47 C46 H46 120.2 . . ?
C46 C47 H47 119.7 . . ?
C46 C47 C48 120.6(8) . . ?
C48 C47 H47 119.7 . . ?
C50 C48 C47 120.8(8) . . ?
C50 C48 H48 119.6 . . ?
C47 C48 H48 119.6 . . ?
C44 O2 C43 116.4(9) . . ?
O1 C44 C45 123.1(10) . . ?
O1 C44 O2 125.9(10) . . ?
O2 C44 C45 110.8(9) . . ?
O2 C43 H43A 109.5 . . ?
O2 C43 H43B 109.5 . . ?
O2 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C87 O7 C63 115.0(12) . . ?
O7 C87 C85 108.1(11) . . ?
O8 C87 C85 126.7(13) . . ?
O8 C87 O7 125.2(13) . . ?
O7 C63 H63A 109.5 . . ?
O7 C63 H63B 109.5 . . ?
O7 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C32 C33 H33 120.0 . . ?
C32 C33 C34 120.0 . . ?
C34 C33 H33 120.0 . . ?
C33 C32 H32 120.0 . . ?
C33 C32 C31 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C31 N4 120.7(9) . . ?
C32 C31 C36 120.0 . . ?
C36 C31 N4 119.0(9) . . ?
C31 C36 H36 120.0 . . ?
C35 C36 C31 120.0 . . ?
C35 C36 H36 120.0 . . ?
C36 C35 H35 120.0 . . ?
C36 C35 C34 120.0 . . ?
C34 C35 H35 120.0 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.0 . . ?
C35 C34 H34 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 2.029(4) . ?
Ir1 C1 2.001(5) . ?
Ir1 N3 2.056(4) . ?
Ir1 C22 1.995(5) . ?
Ir1 O6 2.109(4) . ?
Ir1 O5 2.155(3) . ?
S1 C8 1.744(5) . ?
S1 C7 1.734(5) . ?
N1 C9 1.340(6) . ?
N1 C21 1.386(6) . ?
N2 C9 1.370(6) . ?
N2 C16 1.404(7) . ?
N2 C10 1.432(7) . ?
C9 C8 1.424(7) . ?
C8 C1 1.386(7) . ?
C1 C2 1.436(7) . ?
C2 C3 1.417(7) . ?
C2 C7 1.420(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.374(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.402(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.383(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.390(7) . ?
C21 C20 1.389(7) . ?
C21 C16 1.404(7) . ?
C20 H20 0.9500 . ?
C20 C19 1.394(7) . ?
C19 H19 0.9500 . ?
C19 C18 1.392(8) . ?
C18 H18 0.9500 . ?
C18 C17 1.374(8) . ?
C17 H17 0.9500 . ?
C17 C16 1.371(7) . ?
C10 C15 1.365(7) . ?
C10 C11 1.381(8) . ?
C15 H15 0.9500 . ?
C15 C14 1.381(8) . ?
C14 H14 0.9500 . ?
C14 C13 1.379(9) . ?
C13 H13 0.9500 . ?
C13 C12 1.359(9) . ?
C12 H12 0.9500 . ?
C12 C11 1.393(9) . ?
C11 H11 0.9500 . ?
S2 C29 1.751(5) . ?
S2 C28 1.731(6) . ?
N3 C30 1.348(6) . ?
N3 C42 1.380(7) . ?
N4 C30 1.367(7) . ?
N4 C37 1.392(7) . ?
N4 C45B 1.393(8) . ?
N4 C31 1.448(8) . ?
C30 C29 1.413(8) . ?
C29 C22 1.389(7) . ?
C22 C23 1.440(7) . ?
C23 C24 1.402(8) . ?
C23 C28 1.419(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.365(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.405(8) . ?
C26 H26 0.9500 . ?
C26 C27 1.376(9) . ?
C27 H27 0.9500 . ?
C27 C28 1.396(8) . ?
C42 C41 1.383(7) . ?
C42 C37 1.407(7) . ?
C41 H41 0.9500 . ?
C41 C40 1.374(7) . ?
C40 H40 0.9500 . ?
C40 C39 1.401(8) . ?
C39 H39 0.9500 . ?
C39 C38 1.370(8) . ?
C38 H38 0.9500 . ?
C38 C37 1.380(8) . ?
C45B C50B 1.3900 . ?
C45B C46B 1.3900 . ?
C50B H50B 0.9500 . ?
C50B C49B 1.3900 . ?
C49B H49B 0.9500 . ?
C49B C48B 1.3900 . ?
C48B H48B 0.9500 . ?
C48B C47B 1.3900 . ?
C47B H47B 0.9500 . ?
C47B C46B 1.3900 . ?
C46B H46B 0.9500 . ?
O6 C51 1.269(6) . ?
O5 C53 1.260(6) . ?
O3 C60 1.203(7) . ?
O4 C61 1.453(8) . ?
O4 C60 1.338(7) . ?
C51 C52 1.400(7) . ?
C51 C50 1.510(12) . ?
C51 C62 1.498(11) . ?
C52 H52 0.9500 . ?
C52 C53 1.411(7) . ?
C53 C54 1.502(7) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C54 C55 1.391(7) . ?
C54 C57 1.385(7) . ?
C55 H55 0.9500 . ?
C55 C56 1.393(7) . ?
C56 H56 0.9500 . ?
C56 C58 1.397(8) . ?
C58 H58 0.9500 . ?
C58 C59 1.372(8) . ?
C59 C57 1.401(7) . ?
C59 C60 1.497(8) . ?
C57 H57 0.9500 . ?
C50 C49 1.404(12) . ?
C50 C48 1.360(12) . ?
C86 H86 0.9500 . ?
C86 C85 1.3900 . ?
C86 C62 1.3900 . ?
C85 C84 1.3900 . ?
C85 C87 1.480(15) . ?
C84 H84 0.9500 . ?
C84 C83 1.3900 . ?
C83 H83 0.9500 . ?
C83 C82 1.3900 . ?
C82 H82 0.9500 . ?
C82 C62 1.3900 . ?
C49 H49 0.9500 . ?
C49 C45 1.361(13) . ?
C45 C46 1.402(12) . ?
C45 C44 1.513(13) . ?
C46 H46 0.9500 . ?
C46 C47 1.356(12) . ?
C47 H47 0.9500 . ?
C47 C48 1.399(12) . ?
C48 H48 0.9500 . ?
O1 C44 1.220(12) . ?
O2 C44 1.317(12) . ?
O2 C43 1.448(11) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
O7 C87 1.374(17) . ?
O7 C63 1.464(16) . ?
O8 C87 1.183(16) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C33 H33 0.9500 . ?
C33 C32 1.3900 . ?
C33 C34 1.3900 . ?
C32 H32 0.9500 . ?
C32 C31 1.3900 . ?
C31 C36 1.3900 . ?
C36 H36 0.9500 . ?
C36 C35 1.3900 . ?
C35 H35 0.9500 . ?
C35 C34 1.3900 . ?
C34 H34 0.9500 . ?
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 C9 N2 173.3(3) . . . . ?
Ir1 N1 C9 C8 -2.2(5) . . . . ?
Ir1 N1 C21 C20 6.1(8) . . . . ?
Ir1 N1 C21 C16 -171.1(4) . . . . ?
Ir1 C1 C2 C3 8.7(8) . . . . ?
Ir1 C1 C2 C7 -174.1(4) . . . . ?
Ir1 N3 C30 N4 -161.2(3) . . . . ?
Ir1 N3 C30 C29 16.9(6) . . . . ?
Ir1 N3 C42 C41 -26.6(9) . . . . ?
Ir1 N3 C42 C37 154.5(4) . . . . ?
Ir1 C22 C23 C24 12.9(10) . . . . ?
Ir1 C22 C23 C28 -167.5(4) . . . . ?
Ir1 O6 C51 C52 12.2(7) . . . . ?
Ir1 O6 C51 C50 -172.7(7) . . . . ?
Ir1 O6 C51 C62 -160.7(8) . . . . ?
Ir1 O5 C53 C52 -2.3(7) . . . . ?
Ir1 O5 C53 C54 174.3(3) . . . . ?
S1 C8 C1 Ir1 174.6(2) . . . . ?
S1 C8 C1 C2 -3.1(5) . . . . ?
N1 C9 C8 S1 -174.6(4) . . . . ?
N1 C9 C8 C1 4.4(6) . . . . ?
N1 C21 C20 C19 -179.2(5) . . . . ?
N1 C21 C16 N2 1.3(5) . . . . ?
N1 C21 C16 C17 -179.8(4) . . . . ?
N2 C9 C8 S1 11.2(8) . . . . ?
N2 C9 C8 C1 -169.8(5) . . . . ?
N2 C10 C15 C14 -178.6(6) . . . . ?
N2 C10 C11 C12 179.4(7) . . . . ?
C9 N1 C21 C20 175.8(5) . . . . ?
C9 N1 C21 C16 -1.4(5) . . . . ?
C9 N2 C16 C21 -0.7(5) . . . . ?
C9 N2 C16 C17 -179.5(5) . . . . ?
C9 N2 C10 C15 -91.6(7) . . . . ?
C9 N2 C10 C11 88.2(7) . . . . ?
C9 C8 C1 Ir1 -4.6(5) . . . . ?
C9 C8 C1 C2 177.7(4) . . . . ?
C8 S1 C7 C2 -0.1(4) . . . . ?
C8 S1 C7 C6 -179.8(5) . . . . ?
C8 C1 C2 C3 -174.3(5) . . . . ?
C8 C1 C2 C7 2.9(6) . . . . ?
C1 C2 C3 C4 178.6(5) . . . . ?
C1 C2 C7 S1 -1.6(5) . . . . ?
C1 C2 C7 C6 178.1(5) . . . . ?
C2 C3 C4 C5 2.0(7) . . . . ?
C3 C2 C7 S1 176.0(3) . . . . ?
C3 C2 C7 C6 -4.3(7) . . . . ?
C3 C4 C5 C6 -2.8(8) . . . . ?
C4 C5 C6 C7 0.0(8) . . . . ?
C5 C6 C7 S1 -176.7(4) . . . . ?
C5 C6 C7 C2 3.6(8) . . . . ?
C7 S1 C8 C9 -179.0(5) . . . . ?
C7 S1 C8 C1 1.9(4) . . . . ?
C7 C2 C3 C4 1.5(7) . . . . ?
C21 N1 C9 N2 0.9(5) . . . . ?
C21 N1 C9 C8 -174.5(4) . . . . ?
C21 C20 C19 C18 -0.2(7) . . . . ?
C20 C21 C16 N2 -176.2(4) . . . . ?
C20 C21 C16 C17 2.7(7) . . . . ?
C20 C19 C18 C17 2.5(8) . . . . ?
C19 C18 C17 C16 -2.2(7) . . . . ?
C18 C17 C16 N2 178.2(5) . . . . ?
C18 C17 C16 C21 -0.4(7) . . . . ?
C16 N2 C9 N1 -0.1(5) . . . . ?
C16 N2 C9 C8 174.3(5) . . . . ?
C16 N2 C10 C15 110.0(7) . . . . ?
C16 N2 C10 C11 -70.2(8) . . . . ?
C16 C21 C20 C19 -2.2(7) . . . . ?
C10 N2 C9 N1 -161.5(5) . . . . ?
C10 N2 C9 C8 12.9(8) . . . . ?
C10 N2 C16 C21 161.3(5) . . . . ?
C10 N2 C16 C17 -17.5(8) . . . . ?
C10 C15 C14 C13 0.2(11) . . . . ?
C15 C10 C11 C12 -0.8(11) . . . . ?
C15 C14 C13 C12 -2.8(12) . . . . ?
C14 C13 C12 C11 3.5(13) . . . . ?
C13 C12 C11 C10 -1.7(13) . . . . ?
C11 C10 C15 C14 1.5(10) . . . . ?
S2 C29 C22 Ir1 171.1(3) . . . . ?
S2 C29 C22 C23 0.9(6) . . . . ?
N3 C30 C29 S2 172.8(4) . . . . ?
N3 C30 C29 C22 -3.8(7) . . . . ?
N3 C42 C41 C40 179.7(5) . . . . ?
N3 C42 C37 N4 0.7(6) . . . . ?
N3 C42 C37 C38 -179.4(5) . . . . ?
N4 C30 C29 S2 -9.7(9) . . . . ?
N4 C30 C29 C22 173.7(5) . . . . ?
N4 C45B C50B C49B -179.5(10) . . . . ?
N4 C45B C46B C47B 179.4(10) . . . . ?
N4 C31 C36 C35 -173.8(10) . . . . ?
C30 N3 C42 C41 177.7(6) . . . . ?
C30 N3 C42 C37 -1.2(6) . . . . ?
C30 N4 C37 C42 0.0(6) . . . . ?
C30 N4 C37 C38 -179.9(6) . . . . ?
C30 N4 C45B C50B 65.9(10) . . . . ?
C30 N4 C45B C46B -113.5(8) . . . . ?
C30 N4 C31 C32 -77.2(10) . . . . ?
C30 N4 C31 C36 96.6(8) . . . . ?
C30 C29 C22 Ir1 -11.8(6) . . . . ?
C30 C29 C22 C23 178.0(5) . . . . ?
C29 S2 C28 C23 0.5(5) . . . . ?
C29 S2 C28 C27 -179.5(6) . . . . ?
C29 C22 C23 C24 180.0(6) . . . . ?
C29 C22 C23 C28 -0.5(7) . . . . ?
C22 C23 C24 C25 -179.8(6) . . . . ?
C22 C23 C28 S2 -0.1(6) . . . . ?
C22 C23 C28 C27 179.9(5) . . . . ?
C23 C24 C25 C26 0.1(10) . . . . ?
C24 C23 C28 S2 179.5(4) . . . . ?
C24 C23 C28 C27 -0.5(9) . . . . ?
C24 C25 C26 C27 -1.0(11) . . . . ?
C25 C26 C27 C28 1.2(11) . . . . ?
C26 C27 C28 S2 179.6(5) . . . . ?
C26 C27 C28 C23 -0.4(10) . . . . ?
C28 S2 C29 C30 -177.4(5) . . . . ?
C28 S2 C29 C22 -0.8(5) . . . . ?
C28 C23 C24 C25 0.7(9) . . . . ?
C42 N3 C30 N4 1.3(6) . . . . ?
C42 N3 C30 C29 179.3(4) . . . . ?
C42 C41 C40 C39 0.8(8) . . . . ?
C41 C42 C37 N4 -178.3(5) . . . . ?
C41 C42 C37 C38 1.6(9) . . . . ?
C41 C40 C39 C38 -0.2(9) . . . . ?
C40 C39 C38 C37 0.3(9) . . . . ?
C39 C38 C37 N4 178.9(6) . . . . ?
C39 C38 C37 C42 -1.0(9) . . . . ?
C37 N4 C30 N3 -0.8(6) . . . . ?
C37 N4 C30 C29 -178.4(6) . . . . ?
C37 N4 C45B C50B -125.2(6) . . . . ?
C37 N4 C45B C46B 55.4(10) . . . . ?
C37 N4 C31 C32 88.9(9) . . . . ?
C37 N4 C31 C36 -97.3(8) . . . . ?
C37 C42 C41 C40 -1.5(8) . . . . ?
C45B N4 C30 N3 169.4(7) . . . . ?
C45B N4 C30 C29 -8.2(11) . . . . ?
C45B N4 C37 C42 -171.0(7) . . . . ?
C45B N4 C37 C38 9.2(11) . . . . ?
C45B C50B C49B C48B 0.0 . . . . ?
C50B C45B C46B C47B 0.0 . . . . ?
C50B C49B C48B C47B 0.0 . . . . ?
C49B C48B C47B C46B 0.0 . . . . ?
C48B C47B C46B C45B 0.0 . . . . ?
C46B C45B C50B C49B 0.0 . . . . ?
O6 C51 C52 C53 -4.8(9) . . . . ?
O6 C51 C50 C49 12.6(16) . . . . ?
O6 C51 C50 C48 -164.9(11) . . . . ?
O6 C51 C62 C86 22.4(13) . . . . ?
O6 C51 C62 C82 -159.8(6) . . . . ?
O5 C53 C54 C55 -31.3(7) . . . . ?
O5 C53 C54 C57 151.8(5) . . . . ?
C51 C52 C53 O5 -0.6(9) . . . . ?
C51 C52 C53 C54 -177.2(5) . . . . ?
C51 C50 C49 C45 -178.6(9) . . . . ?
C51 C50 C48 C47 179.4(13) . . . . ?
C52 C51 C50 C49 -172.1(10) . . . . ?
C52 C51 C50 C48 10.5(17) . . . . ?
C52 C51 C62 C86 -150.9(8) . . . . ?
C52 C51 C62 C82 26.9(11) . . . . ?
C52 C53 C54 C55 145.7(5) . . . . ?
C52 C53 C54 C57 -31.2(7) . . . . ?
C53 C54 C55 C56 -175.9(5) . . . . ?
C53 C54 C57 C59 176.6(5) . . . . ?
C61 O4 C60 O3 3.5(12) . . . . ?
C61 O4 C60 C59 -178.6(6) . . . . ?
C54 C55 C56 C58 -0.6(8) . . . . ?
C55 C54 C57 C59 -0.3(8) . . . . ?
C55 C56 C58 C59 -0.8(9) . . . . ?
C56 C58 C59 C57 1.6(9) . . . . ?
C56 C58 C59 C60 -178.1(5) . . . . ?
C58 C59 C57 C54 -1.0(9) . . . . ?
C58 C59 C60 O3 6.6(10) . . . . ?
C58 C59 C60 O4 -171.3(6) . . . . ?
C57 C54 C55 C56 1.1(8) . . . . ?
C57 C59 C60 O3 -173.1(6) . . . . ?
C57 C59 C60 O4 9.0(9) . . . . ?
C60 C59 C57 C54 178.7(6) . . . . ?
C50 C51 C52 C53 -179.5(8) . . . . ?
C50 C49 C45 C46 0.7(19) . . . . ?
C50 C49 C45 C44 175.0(12) . . . . ?
C86 C85 C84 C83 0.0 . . . . ?
C86 C85 C87 O7 -21.4(17) . . . . ?
C86 C85 C87 O8 159.9(15) . . . . ?
C85 C86 C62 C51 177.9(14) . . . . ?
C85 C86 C62 C82 0.0 . . . . ?
C85 C84 C83 C82 0.0 . . . . ?
C84 C85 C87 O7 160.4(10) . . . . ?
C84 C85 C87 O8 -18(2) . . . . ?
C84 C83 C82 C62 0.0 . . . . ?
C83 C82 C62 C51 -177.8(14) . . . . ?
C83 C82 C62 C86 0.0 . . . . ?
C62 C51 C52 C53 167.6(9) . . . . ?
C62 C86 C85 C84 0.0 . . . . ?
C62 C86 C85 C87 -178.1(14) . . . . ?
C49 C50 C48 C47 1.9(19) . . . . ?
C49 C45 C46 C47 -1.4(16) . . . . ?
C49 C45 C44 O1 -159.5(11) . . . . ?
C49 C45 C44 O2 16.0(15) . . . . ?
C45 C46 C47 C48 2.4(16) . . . . ?
C46 C45 C44 O1 14.8(17) . . . . ?
C46 C45 C44 O2 -169.7(10) . . . . ?
C46 C47 C48 C50 -2.7(17) . . . . ?
C48 C50 C49 C45 -1(2) . . . . ?
C44 C45 C46 C47 -175.8(10) . . . . ?
C43 O2 C44 C45 -177.2(10) . . . . ?
C43 O2 C44 O1 -1.8(19) . . . . ?
C87 C85 C84 C83 178.2(13) . . . . ?
C63 O7 C87 C85 -177.5(13) . . . . ?
C63 O7 C87 O8 1(2) . . . . ?
C33 C32 C31 N4 173.7(10) . . . . ?
C33 C32 C31 C36 0.0 . . . . ?
C32 C33 C34 C35 0.0 . . . . ?
C32 C31 C36 C35 0.0 . . . . ?
C31 N4 C30 N3 167.6(7) . . . . ?
C31 N4 C30 C29 -10.0(11) . . . . ?
C31 N4 C37 C42 -167.9(8) . . . . ?
C31 N4 C37 C38 12.3(12) . . . . ?
C31 C36 C35 C34 0.0 . . . . ?
C36 C35 C34 C33 0.0 . . . . ?
C34 C33 C32 C31 0.0 . . . . ?
