#------------------------------------------------------------------------------
#$Date: 2023-04-20 02:52:45 +0300 (Thu, 20 Apr 2023) $
#$Revision: 282754 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/28/7712822.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_7712822
loop_
_publ_author_name
'Tatarin, Sergei V.'
'Smirnov, Daniil E.'
'Taydakov, Ilya V.'
'Metlin, Mikhail T.'
'Emets, Victor'
'Bezzubov, Stanislav'
_publ_section_title
;
 Tailoring the π-system of benzimidazole ligands towards stable
 light-harvesting cyclometalated iridium(III) complexes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00200D
_journal_year                    2023
_chemical_formula_moiety         'C63.002 H45.002 Ir N4 O4 S'
_chemical_formula_sum            'C63 H45 Ir N4 O4 S'
_chemical_formula_weight         1146.32
_chemical_melting_point          583
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-01-18
_audit_creation_method
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_audit_update_record
;
2022-01-19 deposited with the CCDC.	2023-04-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.722(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6807(6)
_cell_length_b                   26.4091(14)
_cell_length_c                   18.1462(10)
_cell_measurement_reflns_used    9969
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      23.41
_cell_measurement_theta_min      2.28
_cell_volume                     5044.9(5)
_computing_cell_refinement       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT v8.38A (Bruker AXS, 2016)'
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker PHOTON II'
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'CMOS sensor'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       '3-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0805
_diffrn_reflns_av_unetI/netI     0.0487
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            76761
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.695
_diffrn_reflns_theta_min         1.375
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\mS microsource'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.743
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6218
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0743 before and 0.0607 after correction.
The Ratio of minimum to maximum transmission is 0.8342.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_description       plate
_exptl_crystal_F_000             2304
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CH2Cl2, CH3OCH3'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.132
_refine_diff_density_min         -1.669
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     623
_refine_ls_number_reflns         9574
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0481
_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)+(0.0526P)²+24.3096P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1132
_refine_ls_wR_factor_ref         0.1235
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7246
_reflns_number_total             9574
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00200d2.cif
_cod_data_source_block           st320neo
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_database_code               7712822
_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   0.973
_shelx_estimated_absorpt_t_min   0.610
_computing.bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_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
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C51) \\sim Ueq, Uanis(C50) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C9) = Uanis(C14) = Uanis(C13) = Uanis(C12) = Uanis(C11) = Uanis(C10) =
Uanis(C64) = Uanis(C5A) = Uanis(C7A) = Uanis(C65) = Uanis(C11A) = Uanis(C66)
3. Others
 Fixed Sof: H8AA(0.667) H8AB(0.667) H8BC(0.33333) H8BD(0.33333) C9(0.667)
 C14(0.667) H14(0.667) C13(0.667) H13(0.667) C12(0.667) H12(0.667) C11(0.667)
 H11(0.667) C10(0.667) H10(0.667) C64(0.33333) C5A(0.33333) H5A(0.33333)
 C7A(0.33333) H7A(0.33333) C65(0.33333) H65(0.33333) C11A(0.33333)
 H11A(0.33333) C66(0.33333) H66(0.33333)
4.a Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B), C8(H8AA,H8AB), C8(H8BC,H8BD)
4.b Aromatic/amide H refined with riding coordinates:
 C60(H60), C40(H40), C43(H43), C29(H29), C57(H57), C16(H16), C26(H26),
 C54(H54), C2(H2), C42(H42), C47(H47), C37(H37), C21(H21), C5(H5), C23(H23),
 C19(H19), C18(H18), C28(H28), C45(H45), C35(H35), C38(H38), C58(H58), C34(H34),
  C59(H59), C44(H44), C4(H4), C20(H20), C27(H27), C3(H3), C49(H49), C36(H36),
 C14(H14), C13(H13), C12(H12), C11(H11), C10(H10), C50(H50), C51(H51), C5A(H5A),
  C7A(H7A), C65(H65), C11A(H11A), C66(H66)
4.c Fitted hexagon refined as free rotating group:
 C9(C14,C13,C12,C11,C10), C64(C5A,C7A,C65,C11A,C66)
4.d Idealised Me refined as rotating group:
 C63(H63A,H63B,H63C)
;
_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 0.39286(2) 0.69658(2) 0.25942(2) 0.02791(9) Uani 1 1 d . . . . .
S1 S 0.7409(2) 0.81378(10) 0.23557(16) 0.0663(7) Uani 1 1 d . . . . .
O4 O 0.2704(4) 0.74907(16) 0.3040(2) 0.0303(10) Uani 1 1 d . . . . .
O3 O 0.5297(4) 0.75688(17) 0.2623(2) 0.0324(10) Uani 1 1 d . . . . .
N3 N 0.3019(5) 0.70939(19) 0.1530(3) 0.0274(12) Uani 1 1 d . . . . .
N1 N 0.4845(5) 0.6719(2) 0.3605(3) 0.0318(12) Uani 1 1 d . . . . .
N2 N 0.6307(5) 0.6245(2) 0.4298(3) 0.0366(14) Uani 1 1 d . . . . .
N4 N 0.1553(5) 0.6868(2) 0.0562(3) 0.0311(13) Uani 1 1 d . . . . .
C31 C 0.2013(6) 0.6789(2) 0.1300(4) 0.0299(15) Uani 1 1 d . . . . .
C39 C 0.2329(6) 0.7224(3) 0.0300(4) 0.0313(15) Uani 1 1 d . . . . .
O2 O 0.1581(7) 0.9791(2) 0.3361(5) 0.084(2) Uani 1 1 d . . . . .
C60 C 0.1855(6) 0.8767(2) 0.3521(4) 0.0317(15) Uani 1 1 d . . . . .
H60 H 0.236920 0.895989 0.324619 0.038 Uiso 1 1 calc R U . . .
C24 C 0.4780(6) 0.6824(2) 0.4347(4) 0.0294(15) Uani 1 1 d . . . . .
C25 C 0.2580(6) 0.6437(3) 0.2518(4) 0.0317(15) Uani 1 1 d . . . . .
C40 C 0.2329(7) 0.7411(3) -0.0410(4) 0.0372(17) Uani 1 1 d . . . . .
H40 H 0.169225 0.731533 -0.081742 0.045 Uiso 1 1 calc R U . . .
C43 C 0.4407(8) 0.8241(3) -0.1322(4) 0.0423(18) Uani 1 1 d . . . . .
H43 H 0.445536 0.836746 -0.180691 0.051 Uiso 1 1 calc R U . . .
C55 C 0.2961(6) 0.7954(3) 0.3187(4) 0.0320(15) Uani 1 1 d . . . . .
C30 C 0.1680(6) 0.6429(2) 0.1840(4) 0.0319(15) Uani 1 1 d . . . . .
C1 C 0.5149(7) 0.6479(3) 0.2267(4) 0.0362(16) Uani 1 1 d . . . . .
C29 C 0.0686(7) 0.6081(3) 0.1739(4) 0.0378(17) Uani 1 1 d . . . . .
H29 H 0.011412 0.607189 0.127730 0.045 Uiso 1 1 calc R U . . .
C53 C 0.5105(6) 0.8018(3) 0.2803(3) 0.0325(15) Uani 1 1 d . . . . .
C15 C 0.5742(6) 0.6533(2) 0.4795(4) 0.0334(16) Uani 1 1 d . . . . .
O1 O 0.0111(7) 0.9813(2) 0.4076(4) 0.078(2) Uani 1 1 d . . . . .
C22 C 0.4251(7) 0.7211(3) 0.5437(4) 0.0355(16) Uani 1 1 d . . . . .
C7 C 0.5744(6) 0.6379(3) 0.3590(4) 0.0336(15) Uani 1 1 d . . . . .
C57 C 0.1174(6) 0.7954(3) 0.3961(3) 0.0318(15) Uani 1 1 d . . . . .
H57 H 0.116123 0.759458 0.397306 0.038 Uiso 1 1 calc R U . . .
C16 C 0.5981(7) 0.6588(3) 0.5561(4) 0.0388(17) Uani 1 1 d . . . . .
H16 H 0.662051 0.639229 0.585974 0.047 Uiso 1 1 calc R U . . .
C26 C 0.2378(7) 0.6088(3) 0.3074(4) 0.0387(17) Uani 1 1 d . . . . .
H26 H 0.294418 0.608420 0.353789 0.046 Uiso 1 1 calc R U . . .
C32 C 0.0496(6) 0.6605(3) 0.0086(4) 0.0367(17) Uani 1 1 d . . . . .
H32A H 0.020908 0.681410 -0.036364 0.044 Uiso 1 1 calc R U . . .
H32B H -0.022319 0.657674 0.036370 0.044 Uiso 1 1 calc R U . . .
C56 C 0.2007(6) 0.8229(3) 0.3550(4) 0.0333(15) Uani 1 1 d . . . . .
C8 C 0.7417(7) 0.5922(3) 0.4525(4) 0.0449(19) Uani 1 1 d . . . . .
H8AA H 0.783334 0.602272 0.503344 0.054 Uiso 0.667 1 calc R U P A 1
H8AB H 0.803095 0.598172 0.418209 0.054 Uiso 0.667 1 calc R U P A 1
H8BC H 0.779893 0.602305 0.503966 0.054 Uiso 0.3333 1 calc R U P B 2
H8BD H 0.804266 0.600839 0.419987 0.054 Uiso 0.3333 1 calc R U P B 2
C54 C 0.4061(7) 0.8214(3) 0.3079(4) 0.0386(17) Uani 1 1 d . . . . .
H54 H 0.409961 0.856290 0.320760 0.046 Uiso 1 1 calc R U . . .
C6 C 0.5972(6) 0.6216(3) 0.2861(4) 0.0366(16) Uani 1 1 d . . . . .
C2 C 0.5352(7) 0.6370(3) 0.1539(4) 0.0387(17) Uani 1 1 d . . . . .
H2 H 0.486926 0.654565 0.112975 0.046 Uiso 1 1 calc R U . . .
C42 C 0.3443(8) 0.7942(3) -0.1227(4) 0.0420(18) Uani 1 1 d . . . . .
H42 H 0.282508 0.785577 -0.164819 0.050 Uiso 1 1 calc R U . . .
C17 C 0.5272(7) 0.6935(3) 0.5888(4) 0.0381(16) Uani 1 1 d . . . . .
C47 C 0.4221(6) 0.7694(2) 0.0834(3) 0.0310(15) Uani 1 1 d . . . . .
H47 H 0.484515 0.778574 0.125019 0.037 Uiso 1 1 calc R U . . .
C37 C 0.2282(8) 0.5427(3) -0.0370(5) 0.056(2) Uani 1 1 d . . . . .
H37 H 0.312904 0.530577 -0.032436 0.067 Uiso 1 1 calc R U . . .
C21 C 0.3552(7) 0.7568(3) 0.5796(4) 0.0433(18) Uani 1 1 d . . . . .
H21 H 0.284311 0.773519 0.551139 0.052 Uiso 1 1 calc R U . . .
C5 C 0.6855(7) 0.5864(3) 0.2709(5) 0.050(2) Uani 1 1 d . . . . .
H5 H 0.737766 0.569392 0.310924 0.059 Uiso 1 1 calc R U . . .
C41 C 0.3308(7) 0.7748(3) -0.0508(4) 0.0356(16) Uani 1 1 d . . . . .
C23 C 0.4007(6) 0.7144(3) 0.4660(4) 0.0320(15) Uani 1 1 d . . . . .
H23 H 0.332442 0.731592 0.435783 0.038 Uiso 1 1 calc R U . . .
C19 C 0.4911(8) 0.7411(3) 0.6979(4) 0.050(2) Uani 1 1 d . . . . .
H19 H 0.515534 0.748955 0.749421 0.060 Uiso 1 1 calc R U . . .
C18 C 0.5535(8) 0.7050(3) 0.6657(4) 0.047(2) Uani 1 1 d . . . . .
H18 H 0.618554 0.686512 0.696412 0.056 Uiso 1 1 calc R U . . .
C48 C 0.3256(6) 0.7365(2) 0.0916(3) 0.0298(15) Uani 1 1 d . . . . .
C46 C 0.4259(7) 0.7889(2) 0.0121(4) 0.0342(16) Uani 1 1 d . . . . .
C28 C 0.0524(7) 0.5747(3) 0.2304(4) 0.0469(19) Uani 1 1 d . . . . .
H28 H -0.017177 0.551819 0.223711 0.056 Uiso 1 1 calc R U . . .
C45 C 0.5276(7) 0.8202(3) -0.0011(4) 0.0369(16) Uani 1 1 d . . . . .
H45 H 0.591296 0.829584 0.039756 0.044 Uiso 1 1 calc R U . . .
C35 C 0.0059(9) 0.5305(3) -0.0760(5) 0.053(2) Uani 1 1 d . . . . .
H35 H -0.062704 0.510142 -0.099643 0.064 Uiso 1 1 calc R U . . .
C61 C 0.1028(8) 0.9008(3) 0.3861(4) 0.0476(19) Uani 1 1 d . . . . .
C33 C 0.0825(7) 0.6085(3) -0.0158(4) 0.0378(17) Uani 1 1 d . . . . .
C38 C 0.2052(7) 0.5907(3) -0.0098(5) 0.0480(19) Uani 1 1 d . . . . .
H38 H 0.274247 0.611181 0.012897 0.058 Uiso 1 1 calc R U . . .
C58 C 0.0398(7) 0.8241(3) 0.4336(5) 0.0456(19) Uani 1 1 d . . . . .
H58 H -0.010523 0.807323 0.464551 0.055 Uiso 1 1 calc R U . . .
C34 C -0.0177(7) 0.5772(3) -0.0475(4) 0.0447(19) Uani 1 1 d . . . . .
H34 H -0.102887 0.588175 -0.049376 0.054 Uiso 1 1 calc R U . . .
C59 C 0.0330(7) 0.8744(3) 0.4277(4) 0.0449(19) Uani 1 1 d . . . . .
H59 H -0.023231 0.892188 0.453885 0.054 Uiso 1 1 calc R U . . .
C44 C 0.5363(8) 0.8373(3) -0.0712(4) 0.0434(18) Uani 1 1 d . . . . .
H44 H 0.605814 0.857926 -0.078949 0.052 Uiso 1 1 calc R U . . .
C4 C 0.6979(8) 0.5758(4) 0.1981(5) 0.060(2) Uani 1 1 d . . . . .
H4 H 0.757044 0.551120 0.187573 0.072 Uiso 1 1 calc R U . . .
C20 C 0.3880(8) 0.7673(3) 0.6535(4) 0.051(2) Uani 1 1 d . . . . .
H20 H 0.342119 0.792154 0.675877 0.062 Uiso 1 1 calc R U . . .
C27 C 0.1370(8) 0.5751(3) 0.2958(4) 0.0465(19) Uani 1 1 d . . . . .
H27 H 0.126631 0.551748 0.334105 0.056 Uiso 1 1 calc R U . . .
C3 C 0.6223(8) 0.6019(3) 0.1400(4) 0.051(2) Uani 1 1 d . . . . .
H3 H 0.631685 0.595162 0.089807 0.061 Uiso 1 1 calc R U . . .
C49 C 0.8184(9) 0.8707(4) 0.2461(5) 0.061(2) Uani 1 1 d . . . . .
H49 H 0.896746 0.877049 0.229572 0.073 Uiso 1 1 calc R U . . .
C36 C 0.1293(9) 0.5131(3) -0.0701(5) 0.054(2) Uani 1 1 d . . . . .
H36 H 0.145423 0.480668 -0.089073 0.065 Uiso 1 1 calc R U . . .
C52 C 0.6161(8) 0.8371(3) 0.2726(4) 0.0443(18) Uani 1 1 d . . . . .
C62 C 0.0833(8) 0.9570(3) 0.3785(5) 0.056(2) Uani 1 1 d . . . . .
C9 C 0.7122(11) 0.5363(3) 0.4529(7) 0.091(2) Uani 0.667 1 d G . P C 1
C14 C 0.5987(10) 0.5157(3) 0.4165(7) 0.091(2) Uani 0.667 1 d G . P C 1
H14 H 0.533755 0.537224 0.391633 0.109 Uiso 0.667 1 calc R U P C 1
C13 C 0.5802(9) 0.4636(4) 0.4166(7) 0.091(2) Uani 0.667 1 d G . P C 1
H13 H 0.502657 0.449518 0.391758 0.109 Uiso 0.667 1 calc R U P C 1
C12 C 0.6753(11) 0.4321(3) 0.4531(7) 0.091(2) Uani 0.667 1 d G . P C 1
H12 H 0.662663 0.396532 0.453111 0.109 Uiso 0.667 1 calc R U P C 1
C11 C 0.7888(10) 0.4528(3) 0.4894(7) 0.091(2) Uani 0.667 1 d G . P C 1
H11 H 0.853768 0.431252 0.514341 0.109 Uiso 0.667 1 calc R U P C 1
C10 C 0.8073(9) 0.5049(4) 0.4894(7) 0.091(2) Uani 0.667 1 d G . P C 1
H10 H 0.884868 0.518958 0.514218 0.109 Uiso 0.667 1 calc R U P C 1
C63 C 0.1437(11) 1.0301(4) 0.3250(7) 0.088(4) Uani 1 1 d . . . . .
H63A H 0.062414 1.036783 0.292476 0.131 Uiso 1 1 calc R U . . .
H63B H 0.213255 1.043012 0.301325 0.131 Uiso 1 1 calc R U . . .
H63C H 0.145138 1.046980 0.373184 0.131 Uiso 1 1 calc R U . . .
C50 C 0.7593(10) 0.9040(5) 0.2788(7) 0.087(3) Uani 1 1 d . U . . .
H50 H 0.791234 0.937129 0.290316 0.104 Uiso 1 1 calc R U . . .
C51 C 0.6391(10) 0.8862(4) 0.2965(6) 0.081(3) Uani 1 1 d . U . . .
H51 H 0.583967 0.905839 0.321059 0.097 Uiso 1 1 calc R U . . .
C64 C 0.730(2) 0.5364(5) 0.4523(16) 0.091(2) Uani 0.3333 1 d G . P C 2
C5A C 0.629(2) 0.5138(7) 0.4791(14) 0.091(2) Uani 0.3333 1 d G . P C 2
H5A H 0.563092 0.534140 0.492398 0.109 Uiso 0.3333 1 calc R U P C 2
C7A C 0.625(2) 0.4615(7) 0.4866(15) 0.091(2) Uani 0.3333 1 d G . P C 2
H7A H 0.556049 0.446047 0.504922 0.109 Uiso 0.3333 1 calc R U P C 2
C65 C 0.722(2) 0.4317(5) 0.4672(15) 0.091(2) Uani 0.3333 1 d G . P C 2
H65 H 0.718905 0.395954 0.472245 0.109 Uiso 0.3333 1 calc R U P C 2
C11A C 0.823(2) 0.4543(7) 0.4403(15) 0.091(2) Uani 0.3333 1 d G . P C 2
H11A H 0.888805 0.433955 0.427045 0.109 Uiso 0.3333 1 calc R U P C 2
C66 C 0.827(2) 0.5066(7) 0.4329(15) 0.091(2) Uani 0.3333 1 d G . P C 2
H66 H 0.895850 0.522049 0.414520 0.109 Uiso 0.3333 1 calc R U P C 2
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
O4 Ir1 O3 88.15(17) . . ?
N3 Ir1 O4 91.53(18) . . ?
N3 Ir1 O3 96.49(18) . . ?
N1 Ir1 O4 95.61(19) . . ?
N1 Ir1 O3 89.67(19) . . ?
N1 Ir1 N3 170.7(2) . . ?
C25 Ir1 O4 90.0(2) . . ?
C25 Ir1 O3 176.0(2) . . ?
C25 Ir1 N3 80.0(2) . . ?
C25 Ir1 N1 94.0(2) . . ?
C1 Ir1 O4 175.2(2) . . ?
C1 Ir1 O3 90.5(2) . . ?
C1 Ir1 N3 93.2(2) . . ?
C1 Ir1 N1 79.8(2) . . ?
C1 Ir1 C25 91.6(3) . . ?
C52 S1 C49 91.9(4) . . ?
C55 O4 Ir1 125.1(4) . . ?
C53 O3 Ir1 124.3(4) . . ?
C31 N3 Ir1 114.9(4) . . ?
C31 N3 C48 107.7(5) . . ?
C48 N3 Ir1 136.6(4) . . ?
C24 N1 Ir1 135.6(4) . . ?
C7 N1 Ir1 116.2(5) . . ?
C7 N1 C24 108.1(6) . . ?
C15 N2 C8 123.7(6) . . ?
C7 N2 C15 107.3(5) . . ?
C7 N2 C8 128.4(6) . . ?
C31 N4 C39 107.7(5) . . ?
C31 N4 C32 128.1(6) . . ?
C39 N4 C32 124.1(5) . . ?
N3 C31 N4 110.3(6) . . ?
N3 C31 C30 117.0(6) . . ?
N4 C31 C30 132.5(6) . . ?
N4 C39 C48 106.7(6) . . ?
C40 C39 N4 131.0(6) . . ?
C40 C39 C48 122.3(7) . . ?
C62 O2 C63 116.9(8) . . ?
C56 C60 H60 118.6 . . ?
C61 C60 H60 118.6 . . ?
C61 C60 C56 122.8(7) . . ?
N1 C24 C15 107.2(6) . . ?
C23 C24 N1 131.2(6) . . ?
C23 C24 C15 121.6(6) . . ?
C30 C25 Ir1 116.3(5) . . ?
C26 C25 Ir1 127.1(5) . . ?
C26 C25 C30 116.4(6) . . ?
C39 C40 H40 121.3 . . ?
C39 C40 C41 117.5(6) . . ?
C41 C40 H40 121.3 . . ?
C42 C43 H43 119.5 . . ?
C42 C43 C44 121.0(7) . . ?
C44 C43 H43 119.5 . . ?
O4 C55 C56 114.9(6) . . ?
O4 C55 C54 126.6(6) . . ?
C54 C55 C56 118.4(6) . . ?
C25 C30 C31 111.5(6) . . ?
C29 C30 C31 127.7(6) . . ?
C29 C30 C25 120.7(6) . . ?
C6 C1 Ir1 115.7(5) . . ?
C2 C1 Ir1 128.8(5) . . ?
C2 C1 C6 115.5(7) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 C30 120.7(7) . . ?
C28 C29 H29 119.7 . . ?
O3 C53 C54 128.2(7) . . ?
O3 C53 C52 114.0(6) . . ?
C54 C53 C52 117.8(7) . . ?
N2 C15 C24 106.0(6) . . ?
C16 C15 N2 133.2(6) . . ?
C16 C15 C24 120.7(7) . . ?
C21 C22 C17 118.6(6) . . ?
C23 C22 C17 120.0(7) . . ?
C23 C22 C21 121.3(6) . . ?
N1 C7 N2 111.3(6) . . ?
N1 C7 C6 117.1(6) . . ?
N2 C7 C6 131.7(6) . . ?
C56 C57 H57 121.6 . . ?
C58 C57 H57 121.6 . . ?
C58 C57 C56 116.8(6) . . ?
C15 C16 H16 120.6 . . ?
C15 C16 C17 118.7(6) . . ?
C17 C16 H16 120.6 . . ?
C25 C26 H26 119.3 . . ?
C27 C26 C25 121.3(7) . . ?
C27 C26 H26 119.3 . . ?
N4 C32 H32A 108.7 . . ?
N4 C32 H32B 108.7 . . ?
N4 C32 C33 114.1(6) . . ?
H32A C32 H32B 107.6 . . ?
C33 C32 H32A 108.7 . . ?
C33 C32 H32B 108.7 . . ?
C60 C56 C55 123.3(7) . . ?
C60 C56 C57 116.1(6) . . ?
C57 C56 C55 120.6(6) . . ?
N2 C8 H8AA 108.7 . . ?
N2 C8 H8AB 108.7 . . ?
N2 C8 H8BC 107.0 . . ?
N2 C8 H8BD 107.0 . . ?
N2 C8 C9 114.3(7) . . ?
N2 C8 C64 121.2(11) . . ?
H8AA C8 H8AB 107.6 . . ?
H8BC C8 H8BD 106.8 . . ?
C9 C8 H8AA 108.7 . . ?
C9 C8 H8AB 108.7 . . ?
C64 C8 H8BC 107.0 . . ?
C64 C8 H8BD 107.0 . . ?
C55 C54 H54 116.3 . . ?
C53 C54 C55 127.4(7) . . ?
C53 C54 H54 116.3 . . ?
C1 C6 C7 111.2(6) . . ?
C5 C6 C1 121.5(7) . . ?
C5 C6 C7 127.2(7) . . ?
C1 C2 H2 119.0 . . ?
C3 C2 C1 122.1(7) . . ?
C3 C2 H2 119.0 . . ?
C43 C42 H42 119.0 . . ?
C43 C42 C41 122.0(7) . . ?
C41 C42 H42 119.0 . . ?
C16 C17 C22 120.5(6) . . ?
C16 C17 C18 122.4(7) . . ?
C18 C17 C22 117.1(7) . . ?
C48 C47 H47 120.9 . . ?
C48 C47 C46 118.1(6) . . ?
C46 C47 H47 120.9 . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C36 C37 C38 120.3(8) . . ?
C22 C21 H21 119.4 . . ?
C20 C21 C22 121.3(7) . . ?
C20 C21 H21 119.4 . . ?
C6 C5 H5 119.8 . . ?
C4 C5 C6 120.3(7) . . ?
C4 C5 H5 119.8 . . ?
C40 C41 C42 122.2(6) . . ?
C40 C41 C46 120.1(6) . . ?
C42 C41 C46 117.6(7) . . ?
C24 C23 C22 118.2(6) . . ?
C24 C23 H23 120.9 . . ?
C22 C23 H23 120.9 . . ?
C18 C19 H19 120.4 . . ?
C18 C19 C20 119.1(7) . . ?
C20 C19 H19 120.4 . . ?
C17 C18 H18 118.3 . . ?
C19 C18 C17 123.5(7) . . ?
C19 C18 H18 118.3 . . ?
N3 C48 C39 107.6(6) . . ?
C47 C48 N3 131.0(6) . . ?
C47 C48 C39 121.3(6) . . ?
C47 C46 C41 120.7(7) . . ?
C47 C46 C45 120.9(6) . . ?
C45 C46 C41 118.3(6) . . ?
C29 C28 H28 120.3 . . ?
C27 C28 C29 119.5(7) . . ?
C27 C28 H28 120.3 . . ?
C46 C45 H45 119.2 . . ?
C44 C45 C46 121.6(7) . . ?
C44 C45 H45 119.2 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.0(8) . . ?
C36 C35 H35 120.0 . . ?
C60 C61 C59 119.4(8) . . ?
C60 C61 C62 121.6(7) . . ?
C59 C61 C62 118.9(8) . . ?
C38 C33 C32 123.7(6) . . ?
C38 C33 C34 118.8(7) . . ?
C34 C33 C32 117.5(7) . . ?
C37 C38 H38 119.9 . . ?
C33 C38 C37 120.2(7) . . ?
C33 C38 H38 119.9 . . ?
C57 C58 H58 118.8 . . ?
C59 C58 C57 122.4(8) . . ?
C59 C58 H58 118.8 . . ?
C35 C34 C33 120.6(8) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C61 C59 H59 118.9 . . ?
C58 C59 C61 122.3(8) . . ?
C58 C59 H59 118.9 . . ?
C43 C44 H44 120.2 . . ?
C45 C44 C43 119.5(7) . . ?
C45 C44 H44 120.2 . . ?
C5 C4 H4 120.4 . . ?
C5 C4 C3 119.2(7) . . ?
C3 C4 H4 120.4 . . ?
C21 C20 C19 120.3(8) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C26 C27 H27 119.3 . . ?
C28 C27 C26 121.4(7) . . ?
C28 C27 H27 119.3 . . ?
C2 C3 C4 121.4(7) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
S1 C49 H49 123.6 . . ?
C50 C49 S1 112.7(8) . . ?
C50 C49 H49 123.6 . . ?
C37 C36 C35 120.0(8) . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C53 C52 S1 117.8(5) . . ?
C51 C52 S1 110.8(7) . . ?
C51 C52 C53 131.2(8) . . ?
O2 C62 C61 113.5(7) . . ?
O1 C62 O2 121.0(9) . . ?
O1 C62 C61 125.5(8) . . ?
C14 C9 C8 123.2(7) . . ?
C14 C9 C10 120.0 . . ?
C10 C9 C8 116.8(7) . . ?
C9 C14 H14 120.0 . . ?
C9 C14 C13 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C13 H13 120.0 . . ?
C12 C13 C14 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C12 H12 120.0 . . ?
C13 C12 C11 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 C12 120.0 . . ?
C10 C11 H11 120.0 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10 120.0 . . ?
O2 C63 H63A 109.5 . . ?
O2 C63 H63B 109.5 . . ?
O2 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C49 C50 H50 123.1 . . ?
C49 C50 C51 113.8(10) . . ?
C51 C50 H50 123.1 . . ?
C52 C51 C50 110.6(9) . . ?
C52 C51 H51 124.7 . . ?
C50 C51 H51 124.7 . . ?
C5A C64 C8 119.7(14) . . ?
C5A C64 C66 120.0 . . ?
C66 C64 C8 119.9(14) . . ?
C64 C5A H5A 120.0 . . ?
C7A C5A C64 120.0 . . ?
C7A C5A H5A 120.0 . . ?
C5A C7A H7A 120.0 . . ?
C5A C7A C65 120.0 . . ?
C65 C7A H7A 120.0 . . ?
C7A C65 H65 120.0 . . ?
C11A C65 C7A 120.0 . . ?
C11A C65 H65 120.0 . . ?
C65 C11A H11A 120.0 . . ?
C66 C11A C65 120.0 . . ?
C66 C11A H11A 120.0 . . ?
C64 C66 H66 120.0 . . ?
C11A C66 C64 120.0 . . ?
C11A C66 H66 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 O4 2.155(4) . ?
Ir1 O3 2.156(5) . ?
Ir1 N3 2.038(5) . ?
Ir1 N1 2.034(6) . ?
Ir1 C25 1.995(7) . ?
Ir1 C1 1.991(8) . ?
S1 C49 1.712(9) . ?
S1 C52 1.707(8) . ?
O4 C55 1.273(8) . ?
O3 C53 1.258(8) . ?
N3 C31 1.352(8) . ?
N3 C48 1.384(8) . ?
N1 C24 1.388(8) . ?
N1 C7 1.318(8) . ?
N2 C15 1.391(9) . ?
N2 C7 1.368(8) . ?
N2 C8 1.464(8) . ?
N4 C31 1.362(8) . ?
N4 C39 1.390(9) . ?
N4 C32 1.474(8) . ?
C31 C30 1.451(10) . ?
C39 C40 1.380(10) . ?
C39 C48 1.412(9) . ?
O2 C62 1.334(10) . ?
O2 C63 1.366(11) . ?
C60 H60 0.9500 . ?
C60 C56 1.431(9) . ?
C60 C61 1.323(10) . ?
C24 C15 1.424(9) . ?
C24 C23 1.369(10) . ?
C25 C30 1.428(9) . ?
C25 C26 1.410(10) . ?
C40 H40 0.9500 . ?
C40 C41 1.408(10) . ?
C43 H43 0.9500 . ?
C43 C42 1.332(11) . ?
C43 C44 1.417(10) . ?
C55 C56 1.491(10) . ?
C55 C54 1.402(10) . ?
C30 C29 1.392(9) . ?
C1 C6 1.449(10) . ?
C1 C2 1.405(10) . ?
C29 H29 0.9500 . ?
C29 C28 1.384(11) . ?
C53 C54 1.396(10) . ?
C53 C52 1.488(10) . ?
C15 C16 1.379(9) . ?
O1 C62 1.194(10) . ?
C22 C17 1.446(9) . ?
C22 C21 1.425(11) . ?
C22 C23 1.402(9) . ?
C7 C6 1.452(10) . ?
C57 H57 0.9500 . ?
C57 C56 1.449(10) . ?
C57 C58 1.382(10) . ?
C16 H16 0.9500 . ?
C16 C17 1.383(11) . ?
C26 H26 0.9500 . ?
C26 C27 1.385(10) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.502(10) . ?
C8 H8AA 0.9900 . ?
C8 H8AB 0.9900 . ?
C8 H8BC 0.9900 . ?
C8 H8BD 0.9900 . ?
C8 C9 1.508(10) . ?
C8 C64 1.479(16) . ?
C54 H54 0.9500 . ?
C6 C5 1.384(10) . ?
C2 H2 0.9500 . ?
C2 C3 1.365(10) . ?
C42 H42 0.9500 . ?
C42 C41 1.430(10) . ?
C17 C18 1.410(10) . ?
C47 H47 0.9500 . ?
C47 C48 1.375(9) . ?
C47 C46 1.401(9) . ?
C37 H37 0.9500 . ?
C37 C38 1.397(11) . ?
C37 C36 1.370(11) . ?
C21 H21 0.9500 . ?
C21 C20 1.357(10) . ?
C5 H5 0.9500 . ?
C5 C4 1.379(11) . ?
C41 C46 1.443(9) . ?
C23 H23 0.9500 . ?
C19 H19 0.9500 . ?
C19 C18 1.351(11) . ?
C19 C20 1.429(11) . ?
C18 H18 0.9500 . ?
C46 C45 1.417(10) . ?
C28 H28 0.9500 . ?
C28 C27 1.365(11) . ?
C45 H45 0.9500 . ?
C45 C44 1.368(10) . ?
C35 H35 0.9500 . ?
C35 C34 1.377(11) . ?
C35 C36 1.382(12) . ?
C61 C59 1.342(11) . ?
C61 C62 1.501(12) . ?
C33 C38 1.379(10) . ?
C33 C34 1.398(10) . ?
C38 H38 0.9500 . ?
C58 H58 0.9500 . ?
C58 C59 1.335(11) . ?
C34 H34 0.9500 . ?
C59 H59 0.9500 . ?
C44 H44 0.9500 . ?
C4 H4 0.9500 . ?
C4 C3 1.397(11) . ?
C20 H20 0.9500 . ?
C27 H27 0.9500 . ?
C3 H3 0.9500 . ?
C49 H49 0.9500 . ?
C49 C50 1.283(13) . ?
C36 H36 0.9500 . ?
C52 C51 1.376(12) . ?
C9 C14 1.3900 . ?
C9 C10 1.3900 . ?
C14 H14 0.9500 . ?
C14 C13 1.3900 . ?
C13 H13 0.9500 . ?
C13 C12 1.3900 . ?
C12 H12 0.9500 . ?
C12 C11 1.3900 . ?
C11 H11 0.9500 . ?
C11 C10 1.3900 . ?
C10 H10 0.9500 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C50 H50 0.9500 . ?
C50 C51 1.453(13) . ?
C51 H51 0.9500 . ?
C64 C5A 1.3900 . ?
C64 C66 1.3900 . ?
C5A H5A 0.9500 . ?
C5A C7A 1.3900 . ?
C7A H7A 0.9500 . ?
C7A C65 1.3900 . ?
C65 H65 0.9500 . ?
C65 C11A 1.3900 . ?
C11A H11A 0.9500 . ?
C11A C66 1.3900 . ?
C66 H66 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 O4 C55 C56 -175.2(4) . . . . ?
Ir1 O4 C55 C54 1.1(9) . . . . ?
Ir1 O3 C53 C54 6.1(9) . . . . ?
Ir1 O3 C53 C52 -175.8(4) . . . . ?
Ir1 N3 C31 N4 -173.7(4) . . . . ?
Ir1 N3 C31 C30 2.4(7) . . . . ?
Ir1 N3 C48 C39 170.0(5) . . . . ?
Ir1 N3 C48 C47 -5.9(11) . . . . ?
Ir1 N1 C24 C15 -177.3(5) . . . . ?
Ir1 N1 C24 C23 1.4(11) . . . . ?
Ir1 N1 C7 N2 179.1(4) . . . . ?
Ir1 N1 C7 C6 -0.5(8) . . . . ?
Ir1 C25 C30 C31 5.5(7) . . . . ?
Ir1 C25 C30 C29 -178.6(5) . . . . ?
Ir1 C25 C26 C27 177.5(6) . . . . ?
Ir1 C1 C6 C7 -1.5(8) . . . . ?
Ir1 C1 C6 C5 179.4(6) . . . . ?
Ir1 C1 C2 C3 -179.3(6) . . . . ?
S1 C49 C50 C51 -2.2(14) . . . . ?
S1 C52 C51 C50 3.3(12) . . . . ?
O4 C55 C56 C60 -157.0(6) . . . . ?
O4 C55 C56 C57 23.3(8) . . . . ?
O4 C55 C54 C53 -1.3(12) . . . . ?
O3 C53 C54 C55 -2.9(12) . . . . ?
O3 C53 C52 S1 4.2(8) . . . . ?
O3 C53 C52 C51 -169.3(10) . . . . ?
N3 C31 C30 C25 -5.1(8) . . . . ?
N3 C31 C30 C29 179.3(6) . . . . ?
N1 C24 C15 N2 -2.7(7) . . . . ?
N1 C24 C15 C16 174.7(6) . . . . ?
N1 C24 C23 C22 -173.4(7) . . . . ?
N1 C7 C6 C1 1.3(9) . . . . ?
N1 C7 C6 C5 -179.7(7) . . . . ?
N2 C15 C16 C17 176.2(7) . . . . ?
N2 C7 C6 C1 -178.2(7) . . . . ?
N2 C7 C6 C5 0.9(13) . . . . ?
N2 C8 C9 C14 16.6(12) . . . . ?
N2 C8 C9 C10 -166.1(7) . . . . ?
N2 C8 C64 C5A -43(2) . . . . ?
N2 C8 C64 C66 144.3(13) . . . . ?
N4 C31 C30 C25 170.0(7) . . . . ?
N4 C31 C30 C29 -5.5(12) . . . . ?
N4 C39 C40 C41 -175.4(7) . . . . ?
N4 C39 C48 N3 -0.1(7) . . . . ?
N4 C39 C48 C47 176.2(6) . . . . ?
N4 C32 C33 C38 -14.2(11) . . . . ?
N4 C32 C33 C34 166.9(7) . . . . ?
C31 N3 C48 C39 1.6(7) . . . . ?
C31 N3 C48 C47 -174.2(7) . . . . ?
C31 N4 C39 C40 175.2(7) . . . . ?
C31 N4 C39 C48 -1.4(7) . . . . ?
C31 N4 C32 C33 -76.7(9) . . . . ?
C31 C30 C29 C28 177.5(7) . . . . ?
C39 N4 C31 N3 2.5(7) . . . . ?
C39 N4 C31 C30 -172.9(7) . . . . ?
C39 N4 C32 C33 98.1(8) . . . . ?
C39 C40 C41 C42 176.4(6) . . . . ?
C39 C40 C41 C46 -0.3(10) . . . . ?
C60 C61 C59 C58 -3.0(12) . . . . ?
C60 C61 C62 O2 -1.2(12) . . . . ?
C60 C61 C62 O1 -179.6(9) . . . . ?
C24 N1 C7 N2 -0.2(8) . . . . ?
C24 N1 C7 C6 -179.8(6) . . . . ?
C24 C15 C16 C17 -0.3(10) . . . . ?
C25 C30 C29 C28 2.3(11) . . . . ?
C25 C26 C27 C28 -0.9(12) . . . . ?
C40 C39 C48 N3 -177.1(6) . . . . ?
C40 C39 C48 C47 -0.8(10) . . . . ?
C40 C41 C46 C47 0.0(10) . . . . ?
C40 C41 C46 C45 175.8(6) . . . . ?
C43 C42 C41 C40 -176.6(7) . . . . ?
C43 C42 C41 C46 0.3(10) . . . . ?
C30 C25 C26 C27 1.1(10) . . . . ?
C30 C29 C28 C27 -2.0(12) . . . . ?
C1 C6 C5 C4 0.6(12) . . . . ?
C1 C2 C3 C4 -1.4(13) . . . . ?
C29 C28 C27 C26 1.2(12) . . . . ?
C53 C52 C51 C50 177.1(9) . . . . ?
C15 N2 C7 N1 -1.5(8) . . . . ?
C15 N2 C7 C6 178.0(7) . . . . ?
C15 N2 C8 C9 104.3(9) . . . . ?
C15 N2 C8 C64 107.4(14) . . . . ?
C15 C24 C23 C22 5.1(10) . . . . ?
C15 C16 C17 C22 3.5(10) . . . . ?
C15 C16 C17 C18 -173.7(7) . . . . ?
C22 C17 C18 C19 -1.9(12) . . . . ?
C22 C21 C20 C19 -2.5(12) . . . . ?
C7 N1 C24 C15 1.8(7) . . . . ?
C7 N1 C24 C23 -179.5(7) . . . . ?
C7 N2 C15 C24 2.6(7) . . . . ?
C7 N2 C15 C16 -174.3(7) . . . . ?
C7 N2 C8 C9 -85.2(10) . . . . ?
C7 N2 C8 C64 -82.1(15) . . . . ?
C7 C6 C5 C4 -178.4(8) . . . . ?
C57 C58 C59 C61 -1.2(13) . . . . ?
C16 C17 C18 C19 175.5(8) . . . . ?
C26 C25 C30 C31 -177.7(6) . . . . ?
C26 C25 C30 C29 -1.8(10) . . . . ?
C32 N4 C31 N3 177.9(6) . . . . ?
C32 N4 C31 C30 2.5(11) . . . . ?
C32 N4 C39 C40 -0.4(11) . . . . ?
C32 N4 C39 C48 -177.1(6) . . . . ?
C32 C33 C38 C37 -177.1(8) . . . . ?
C32 C33 C34 C35 175.4(7) . . . . ?
C56 C60 C61 C59 2.7(11) . . . . ?
C56 C60 C61 C62 -176.3(7) . . . . ?
C56 C55 C54 C53 174.9(6) . . . . ?
C56 C57 C58 C59 5.4(11) . . . . ?
C8 N2 C15 C24 174.8(6) . . . . ?
C8 N2 C15 C16 -2.1(12) . . . . ?
C8 N2 C7 N1 -173.3(7) . . . . ?
C8 N2 C7 C6 6.2(12) . . . . ?
C8 C9 C14 C13 177.3(12) . . . . ?
C8 C9 C10 C11 -177.4(11) . . . . ?
C8 C64 C5A C7A -173(2) . . . . ?
C8 C64 C66 C11A 173(2) . . . . ?
C54 C55 C56 C60 26.3(9) . . . . ?
C54 C55 C56 C57 -153.4(6) . . . . ?
C54 C53 C52 S1 -177.5(5) . . . . ?
C54 C53 C52 C51 9.0(13) . . . . ?
C6 C1 C2 C3 3.3(11) . . . . ?
C6 C5 C4 C3 1.4(14) . . . . ?
C2 C1 C6 C7 176.2(6) . . . . ?
C2 C1 C6 C5 -2.9(10) . . . . ?
C42 C43 C44 C45 -1.7(11) . . . . ?
C42 C41 C46 C47 -177.0(6) . . . . ?
C42 C41 C46 C45 -1.1(10) . . . . ?
C17 C22 C21 C20 4.2(11) . . . . ?
C17 C22 C23 C24 -1.8(10) . . . . ?
C47 C46 C45 C44 176.4(7) . . . . ?
C21 C22 C17 C16 -179.5(7) . . . . ?
C21 C22 C17 C18 -2.1(10) . . . . ?
C21 C22 C23 C24 175.0(7) . . . . ?
C5 C4 C3 C2 -1.1(14) . . . . ?
C41 C46 C45 C44 0.5(10) . . . . ?
C23 C24 C15 N2 178.4(6) . . . . ?
C23 C24 C15 C16 -4.2(10) . . . . ?
C23 C22 C17 C16 -2.5(10) . . . . ?
C23 C22 C17 C18 174.8(7) . . . . ?
C23 C22 C21 C20 -172.7(7) . . . . ?
C18 C19 C20 C21 -1.5(13) . . . . ?
C48 N3 C31 N4 -2.6(7) . . . . ?
C48 N3 C31 C30 173.6(6) . . . . ?
C48 C39 C40 C41 0.8(10) . . . . ?
C48 C47 C46 C41 0.0(10) . . . . ?
C48 C47 C46 C45 -175.7(6) . . . . ?
C46 C47 C48 N3 175.7(6) . . . . ?
C46 C47 C48 C39 0.3(10) . . . . ?
C46 C45 C44 C43 0.9(11) . . . . ?
C61 C60 C56 C55 -178.2(7) . . . . ?
C61 C60 C56 C57 1.5(10) . . . . ?
C38 C37 C36 C35 -0.8(14) . . . . ?
C38 C33 C34 C35 -3.6(12) . . . . ?
C58 C57 C56 C60 -5.4(9) . . . . ?
C58 C57 C56 C55 174.4(6) . . . . ?
C34 C35 C36 C37 -1.0(13) . . . . ?
C34 C33 C38 C37 1.8(12) . . . . ?
C59 C61 C62 O2 179.8(8) . . . . ?
C59 C61 C62 O1 1.4(14) . . . . ?
C44 C43 C42 C41 1.1(11) . . . . ?
C20 C19 C18 C17 3.7(13) . . . . ?
C49 S1 C52 C53 -178.6(6) . . . . ?
C49 S1 C52 C51 -3.8(8) . . . . ?
C49 C50 C51 C52 -0.7(16) . . . . ?
C36 C37 C38 C33 0.3(14) . . . . ?
C36 C35 C34 C33 3.2(13) . . . . ?
C52 S1 C49 C50 3.5(9) . . . . ?
C52 C53 C54 C55 179.1(7) . . . . ?
C62 C61 C59 C58 176.0(8) . . . . ?
C9 C14 C13 C12 0.0 . . . . ?
C14 C9 C10 C11 0.0 . . . . ?
C14 C13 C12 C11 0.0 . . . . ?
C13 C12 C11 C10 0.0 . . . . ?
C12 C11 C10 C9 0.0 . . . . ?
C10 C9 C14 C13 0.0 . . . . ?
C63 O2 C62 O1 -3.0(15) . . . . ?
C63 O2 C62 C61 178.5(9) . . . . ?
C64 C5A C7A C65 0.0 . . . . ?
C5A C64 C66 C11A 0.0 . . . . ?
C5A C7A C65 C11A 0.0 . . . . ?
C7A C65 C11A C66 0.0 . . . . ?
C65 C11A C66 C64 0.0 . . . . ?
C66 C64 C5A C7A 0.0 . . . . ?
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 0.143 0.439 0.319 87.7 31.7 '0.8 Et2O'
2 -0.143 0.561 0.681 87.7 35.3 '0.8 Et2O'
3 0.357 0.939 0.181 87.7 33.9 '0.8 Et2O'
4 0.643 0.061 0.819 87.7 31.7 '0.8 Et2O'
