#------------------------------------------------------------------------------
#$Date: 2021-06-05 21:40:42 +0300 (Sat, 05 Jun 2021) $
#$Revision: 266039 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/72/7707207.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_7707207
loop_
_publ_author_name
'Tatarin, Sergei V.'
'Kalle, Paulina'
'Taydakov, Ilya V.'
'Varaksina, Evgenia A.'
'Korshunov, Vladislav M.'
'Bezzubov, Stanislav I.'
_publ_section_title
;
 Sterically hindered phenanthroimidazole ligands drive the structural
 flexibility and facile ligand exchange in cyclometalated iridium(III)
 complexes.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6889
_journal_page_last               6900
_journal_paper_doi               10.1039/d1dt00820j
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C116 H84 Cl2 Ir2 N8 O8'
_chemical_formula_sum            'C116 H84 Cl2 Ir2 N8 O8'
_chemical_formula_weight         2173.21
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2020-12-22
_audit_creation_method
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_audit_update_record
;
2020-12-23 deposited with the CCDC.	2021-04-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.060(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.510(3)
_cell_length_b                   22.242(3)
_cell_length_c                   22.805(3)
_cell_measurement_reflns_used    9947
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      29.97
_cell_measurement_theta_min      2.48
_cell_volume                     11262(3)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX II'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0634
_diffrn_reflns_av_unetI/netI     0.0632
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            48294
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         1.972
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    2.463
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1225 before and 0.0547 after correction.
The Ratio of minimum to maximum transmission is 0.6673.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_description       plate
_exptl_crystal_F_000             4352
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CH2Cl2'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.957
_refine_diff_density_min         -2.436
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     627
_refine_ls_number_reflns         12241
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0751
_refine_ls_R_factor_gt           0.0502
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0369P)²+118.8870P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1117
_refine_ls_wR_factor_ref         0.1197
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8889
_reflns_number_total             12241
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00820j2.cif
_cod_data_source_block           z
_cod_depositor_comments
'Adding full bibliography for 7707205--7707218.cif.'
_cod_original_cell_volume        11262(2)
_cod_database_code               7707207
_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   0.908
_shelx_estimated_absorpt_t_min   0.525
_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. Uiso/Uaniso restraints and constraints
C47 \\sim C46: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.005 within 2A
3. Others
 Fixed Sof: C58(0.6) H58A(0.6) H58B(0.6) H58C(0.6) C60(0.4) H60A(0.4)
 H60B(0.4) H60C(0.4)
4.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C16(H16),
 C17(H17), C18(H18), C19(H19), C22(H22), C23(H23), C24(H24), C25(H25), C29(H29),
  C32(H32), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C43(H43),
 C44(H44), C45(H45), C46(H46), C49(H49), C50(H50), C51(H51), C52(H52)
4.b Idealised Me refined as rotating group:
 C56(H56A,H56B,H56C), C55(H55A,H55B,H55C), C57(H57A,H57B,H57C), C58(H58A,H58B,
 H58C), C60(H60A,H60B,H60C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.58489(2) 0.59315(2) 0.31597(2) 0.02249(8) Uani 1 1 d . . . . .
Cl1 Cl 0.47818(6) 0.59200(8) 0.30579(6) 0.0247(3) Uani 1 1 d . . . . .
N1 N 0.5977(2) 0.6830(2) 0.3017(2) 0.0213(11) Uani 1 1 d . . . . .
N2 N 0.6435(2) 0.7479(2) 0.2632(2) 0.0253(11) Uani 1 1 d . . . . .
N3 N 0.5875(2) 0.5035(2) 0.3434(2) 0.0248(12) Uani 1 1 d . . . . .
N4 N 0.5947(2) 0.4414(3) 0.4233(2) 0.0293(12) Uani 1 1 d . . . . .
O1 O 0.7915(2) 0.4925(2) 0.3207(3) 0.0484(14) Uani 1 1 d . . . . .
O2 O 0.8132(2) 0.5838(2) 0.2653(3) 0.0497(14) Uani 1 1 d . . . . .
O3 O 0.7056(3) 0.7025(3) 0.5504(2) 0.0644(18) Uani 1 1 d . . . . .
O4 O 0.7005(2) 0.6062(3) 0.6158(2) 0.0475(14) Uani 1 1 d . . . . .
C1 C 0.6622(2) 0.5881(3) 0.3074(2) 0.0235(13) Uani 1 1 d . . . . .
C2 C 0.7014(3) 0.5380(3) 0.3219(3) 0.0327(15) Uani 1 1 d . . . . .
H2 H 0.693273 0.503354 0.341322 0.039 Uiso 1 1 calc R U . . .
C3 C 0.7511(3) 0.5387(3) 0.3084(3) 0.0347(16) Uani 1 1 d . . . . .
C4 C 0.7633(3) 0.5895(3) 0.2781(3) 0.0345(15) Uani 1 1 d . . . . .
C5 C 0.7266(3) 0.6388(3) 0.2650(3) 0.0304(15) Uani 1 1 d . . . . .
H5 H 0.734960 0.673270 0.245577 0.036 Uiso 1 1 calc R U . . .
C6 C 0.6766(2) 0.6385(3) 0.2801(3) 0.0270(14) Uani 1 1 d . . . . .
C7 C 0.6391(2) 0.6893(3) 0.2776(3) 0.0233(13) Uani 1 1 d . . . . .
C8 C 0.6831(3) 0.7684(3) 0.2362(3) 0.0277(14) Uani 1 1 d . . . . .
C9 C 0.6667(3) 0.7597(3) 0.1704(3) 0.0348(16) Uani 1 1 d . . . . .
H9 H 0.628021 0.744306 0.143244 0.042 Uiso 1 1 calc R U . . .
C10 C 0.7076(4) 0.7740(4) 0.1451(4) 0.052(2) Uani 1 1 d . . . . .
H10 H 0.696968 0.768336 0.100264 0.062 Uiso 1 1 calc R U . . .
C11 C 0.7632(4) 0.7962(4) 0.1847(4) 0.060(2) Uani 1 1 d . . . . .
H11 H 0.791641 0.804318 0.167661 0.072 Uiso 1 1 calc R U . . .
C12 C 0.7781(3) 0.8068(4) 0.2493(4) 0.054(2) Uani 1 1 d . . . . .
H12 H 0.815930 0.824526 0.275574 0.065 Uiso 1 1 calc R U . . .
C13 C 0.7396(3) 0.7923(3) 0.2762(3) 0.0392(17) Uani 1 1 d . . . . .
H13 H 0.750786 0.798317 0.321072 0.047 Uiso 1 1 calc R U . . .
C14 C 0.6071(3) 0.7816(3) 0.2835(3) 0.0295(14) Uani 1 1 d . . . . .
C15 C 0.5993(3) 0.8459(3) 0.2832(3) 0.0361(16) Uani 1 1 d . . . . .
C16 C 0.6222(3) 0.8866(4) 0.2533(4) 0.0467(19) Uani 1 1 d . . . . .
H16 H 0.642356 0.872281 0.228555 0.056 Uiso 1 1 calc R U . . .
C17 C 0.6158(4) 0.9482(4) 0.2593(5) 0.059(2) Uani 1 1 d . . . . .
H17 H 0.631696 0.975717 0.238695 0.071 Uiso 1 1 calc R U . . .
C18 C 0.5856(4) 0.9699(4) 0.2963(6) 0.074(3) Uani 1 1 d . . . . .
H18 H 0.583470 1.011749 0.303452 0.088 Uiso 1 1 calc R U . . .
C19 C 0.5610(5) 0.9312(4) 0.3197(5) 0.071(3) Uani 1 1 d . . . . .
H19 H 0.537479 0.946815 0.340260 0.085 Uiso 1 1 calc R U . . .
C20 C 0.5655(3) 0.8679(4) 0.3182(5) 0.056(2) Uani 1 1 d . . . . .
C21 C 0.5412(3) 0.8253(3) 0.3495(3) 0.0359(16) Uani 1 1 d . . . . .
C22 C 0.5113(3) 0.8470(4) 0.3864(4) 0.050(2) Uani 1 1 d . . . . .
H22 H 0.506471 0.889037 0.389760 0.060 Uiso 1 1 calc R U . . .
C23 C 0.4890(3) 0.8073(4) 0.4174(4) 0.048(2) Uani 1 1 d . . . . .
H23 H 0.468457 0.822398 0.441503 0.058 Uiso 1 1 calc R U . . .
C24 C 0.4963(3) 0.7462(3) 0.4141(3) 0.0376(17) Uani 1 1 d . . . . .
H24 H 0.482146 0.719558 0.437183 0.045 Uiso 1 1 calc R U . . .
C25 C 0.5238(3) 0.7237(3) 0.3774(3) 0.0316(15) Uani 1 1 d . . . . .
H25 H 0.527749 0.681409 0.374546 0.038 Uiso 1 1 calc R U . . .
C26 C 0.5462(3) 0.7624(3) 0.3440(3) 0.0298(15) Uani 1 1 d . . . . .
C27 C 0.5796(2) 0.7411(3) 0.3088(3) 0.0259(13) Uani 1 1 d . . . . .
C56 C 0.7798(5) 0.4400(4) 0.3480(6) 0.086(4) Uani 1 1 d . . . . .
H56A H 0.740727 0.423323 0.318587 0.129 Uiso 1 1 calc R U . . .
H56B H 0.778973 0.449871 0.389547 0.129 Uiso 1 1 calc R U . . .
H56C H 0.811488 0.410330 0.355003 0.129 Uiso 1 1 calc R U . . .
C55 C 0.8298(4) 0.6332(4) 0.2391(5) 0.066(3) Uani 1 1 d . . . . .
H55A H 0.798128 0.641626 0.195875 0.099 Uiso 1 1 calc R U . . .
H55B H 0.867585 0.624390 0.235801 0.099 Uiso 1 1 calc R U . . .
H55C H 0.835310 0.668229 0.267029 0.099 Uiso 1 1 calc R U . . .
C28 C 0.6244(3) 0.6019(3) 0.4124(3) 0.0302(15) Uani 1 1 d . . . . .
C29 C 0.6536(3) 0.6529(3) 0.4479(3) 0.0349(16) Uani 1 1 d . . . . .
H29 H 0.656970 0.687848 0.425725 0.042 Uiso 1 1 calc R U . . .
C30 C 0.6776(3) 0.6532(4) 0.5148(3) 0.0380(17) Uani 1 1 d . . . . .
C31 C 0.6738(3) 0.6017(3) 0.5491(3) 0.0339(16) Uani 1 1 d . . . . .
C32 C 0.6452(3) 0.5522(3) 0.5163(3) 0.0338(16) Uani 1 1 d . . . . .
H32 H 0.641578 0.517903 0.539220 0.041 Uiso 1 1 calc R U . . .
C33 C 0.6201(3) 0.5512(3) 0.4468(3) 0.0256(14) Uani 1 1 d . . . . .
C34 C 0.5978(3) 0.4986(3) 0.4062(3) 0.0289(15) Uani 1 1 d . . . . .
C35 C 0.5991(3) 0.4227(3) 0.4855(3) 0.0298(15) Uani 1 1 d . . . . .
C36 C 0.5503(3) 0.4313(3) 0.4996(3) 0.0308(15) Uani 1 1 d . . . . .
H36 H 0.513456 0.446239 0.467376 0.037 Uiso 1 1 calc R U . . .
C37 C 0.5550(3) 0.4181(3) 0.5607(3) 0.0361(17) Uani 1 1 d . . . . .
H37 H 0.522120 0.425868 0.571242 0.043 Uiso 1 1 calc R U . . .
C38 C 0.6072(3) 0.3938(3) 0.6062(3) 0.0419(19) Uani 1 1 d . . . . .
H38 H 0.609830 0.382949 0.647587 0.050 Uiso 1 1 calc R U . . .
C39 C 0.6565(4) 0.3850(4) 0.5916(4) 0.055(2) Uani 1 1 d . . . . .
H39 H 0.692936 0.368993 0.623383 0.066 Uiso 1 1 calc R U . . .
C40 C 0.6525(3) 0.3997(4) 0.5307(3) 0.0428(18) Uani 1 1 d . . . . .
H40 H 0.685859 0.393936 0.520497 0.051 Uiso 1 1 calc R U . . .
C41 C 0.5841(3) 0.4046(3) 0.3688(3) 0.0299(14) Uani 1 1 d . . . . .
C42 C 0.5793(3) 0.3409(3) 0.3628(3) 0.0328(15) Uani 1 1 d . . . . .
C43 C 0.5774(4) 0.2998(4) 0.4100(4) 0.048(2) Uani 1 1 d . . . . .
H43 H 0.578266 0.315323 0.449221 0.057 Uiso 1 1 calc R U . . .
C44 C 0.5744(4) 0.2398(4) 0.4009(4) 0.058(2) Uani 1 1 d . . . . .
H44 H 0.573641 0.214029 0.433850 0.069 Uiso 1 1 calc R U . . .
C45 C 0.5723(4) 0.2147(4) 0.3432(4) 0.060(2) Uani 1 1 d . . . . .
H45 H 0.572106 0.172329 0.337973 0.072 Uiso 1 1 calc R U . . .
C46 C 0.5703(3) 0.2544(4) 0.2917(4) 0.0508(18) Uani 1 1 d . U . . .
H46 H 0.565504 0.238882 0.250930 0.061 Uiso 1 1 calc R U . . .
C47 C 0.5759(3) 0.3177(3) 0.3045(3) 0.0335(14) Uani 1 1 d . U . . .
C48 C 0.5730(3) 0.3577(3) 0.2511(3) 0.0336(15) Uani 1 1 d . . . . .
C49 C 0.5686(3) 0.3351(4) 0.1910(3) 0.0369(17) Uani 1 1 d . . . . .
H49 H 0.564566 0.292995 0.183492 0.044 Uiso 1 1 calc R U . . .
C50 C 0.5700(3) 0.3714(3) 0.1444(3) 0.0369(17) Uani 1 1 d . . . . .
H50 H 0.565487 0.354703 0.104252 0.044 Uiso 1 1 calc R U . . .
C51 C 0.5780(3) 0.4336(3) 0.1546(3) 0.0317(15) Uani 1 1 d . . . . .
H51 H 0.581043 0.458852 0.122555 0.038 Uiso 1 1 calc R U . . .
C52 C 0.5813(3) 0.4578(3) 0.2120(3) 0.0316(15) Uani 1 1 d . . . . .
H52 H 0.586173 0.499915 0.218924 0.038 Uiso 1 1 calc R U . . .
C53 C 0.5776(3) 0.4204(3) 0.2603(3) 0.0296(15) Uani 1 1 d . . . . .
C54 C 0.5810(3) 0.4438(3) 0.3205(3) 0.0248(13) Uani 1 1 d . . . . .
C57 C 0.7199(3) 0.5522(4) 0.6509(3) 0.045(2) Uani 1 1 d . . . . .
H57A H 0.745763 0.530249 0.635209 0.067 Uiso 1 1 calc R U . . .
H57B H 0.684814 0.527484 0.644826 0.067 Uiso 1 1 calc R U . . .
H57C H 0.742602 0.561356 0.696971 0.067 Uiso 1 1 calc R U . . .
C58 C 0.6837(8) 0.7657(7) 0.5241(6) 0.073(5) Uani 0.6 1 d . . P A 1
H58A H 0.702816 0.778318 0.495993 0.110 Uiso 0.6 1 calc R U P A 1
H58B H 0.694523 0.793989 0.560229 0.110 Uiso 0.6 1 calc R U P A 1
H58C H 0.639903 0.765269 0.499144 0.110 Uiso 0.6 1 calc R U P A 1
C60 C 0.7774(7) 0.6909(11) 0.5699(8) 0.055(6) Uani 0.4 1 d . . P A 2
H60A H 0.791872 0.657713 0.600974 0.083 Uiso 0.4 1 calc R U P A 2
H60B H 0.800221 0.727429 0.589447 0.083 Uiso 0.4 1 calc R U P A 2
H60C H 0.782839 0.680683 0.530944 0.083 Uiso 0.4 1 calc R U P A 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Ir1 Cl1 76.86(4) . 2_655 ?
N1 Ir1 Cl1 102.44(13) . . ?
N1 Ir1 Cl1 84.28(13) . 2_655 ?
N1 Ir1 N3 169.77(18) . . ?
N3 Ir1 Cl1 85.26(13) . . ?
N3 Ir1 Cl1 104.22(13) . 2_655 ?
C1 Ir1 Cl1 93.20(15) . 2_655 ?
C1 Ir1 Cl1 169.39(16) . . ?
C1 Ir1 N1 79.9(2) . . ?
C1 Ir1 N3 93.7(2) . . ?
C1 Ir1 C28 94.4(2) . . ?
C28 Ir1 Cl1 95.85(16) . . ?
C28 Ir1 Cl1 171.14(18) . 2_655 ?
C28 Ir1 N1 92.5(2) . . ?
C28 Ir1 N3 79.9(2) . . ?
Ir1 Cl1 Ir1 103.13(4) . 2_655 ?
C7 N1 Ir1 110.7(4) . . ?
C7 N1 C27 106.4(5) . . ?
C27 N1 Ir1 142.9(4) . . ?
C7 N2 C8 123.3(5) . . ?
C7 N2 C14 108.0(5) . . ?
C14 N2 C8 128.6(6) . . ?
C34 N3 Ir1 111.4(4) . . ?
C34 N3 C54 104.9(5) . . ?
C54 N3 Ir1 143.7(4) . . ?
C34 N4 C35 124.9(5) . . ?
C34 N4 C41 107.7(5) . . ?
C41 N4 C35 127.4(6) . . ?
C3 O1 C56 116.5(6) . . ?
C4 O2 C55 117.7(6) . . ?
C30 O3 C58 120.0(7) . . ?
C30 O3 C60 104.3(9) . . ?
C31 O4 C57 116.9(6) . . ?
C2 C1 Ir1 127.0(5) . . ?
C6 C1 Ir1 115.4(4) . . ?
C6 C1 C2 117.4(5) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 C1 121.0(6) . . ?
C3 C2 H2 119.5 . . ?
O1 C3 C2 125.1(7) . . ?
O1 C3 C4 114.4(5) . . ?
C2 C3 C4 120.5(6) . . ?
O2 C4 C3 114.7(6) . . ?
C5 C4 O2 126.0(6) . . ?
C5 C4 C3 119.3(5) . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.2(6) . . ?
C6 C5 H5 119.9 . . ?
C1 C6 C5 121.6(6) . . ?
C1 C6 C7 111.5(5) . . ?
C5 C6 C7 126.5(6) . . ?
N1 C7 N2 110.3(5) . . ?
N1 C7 C6 118.7(5) . . ?
N2 C7 C6 130.2(5) . . ?
C9 C8 N2 118.8(5) . . ?
C9 C8 C13 120.6(6) . . ?
C13 C8 N2 120.4(5) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 C8 119.1(6) . . ?
C10 C9 H9 120.4 . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.9(7) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.5(7) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 119.4 . . ?
C13 C12 C11 121.1(7) . . ?
C13 C12 H12 119.4 . . ?
C8 C13 H13 120.7 . . ?
C12 C13 C8 118.6(7) . . ?
C12 C13 H13 120.7 . . ?
N2 C14 C15 129.6(6) . . ?
C27 C14 N2 106.4(6) . . ?
C27 C14 C15 124.0(6) . . ?
C14 C15 C20 115.9(6) . . ?
C16 C15 C14 124.7(6) . . ?
C16 C15 C20 119.4(7) . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.6(7) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.0(8) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 121.0 . . ?
C19 C18 C17 118.1(9) . . ?
C19 C18 H18 121.0 . . ?
C18 C19 H19 116.6 . . ?
C18 C19 C20 126.9(9) . . ?
C20 C19 H19 116.6 . . ?
C15 C20 C21 119.6(7) . . ?
C19 C20 C15 114.7(7) . . ?
C19 C20 C21 125.7(8) . . ?
C22 C21 C20 119.4(7) . . ?
C22 C21 C26 118.5(6) . . ?
C26 C21 C20 122.0(6) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.2(7) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 119.5 . . ?
C24 C23 C22 121.0(7) . . ?
C24 C23 H23 119.5 . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.1(7) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 119.6 . . ?
C24 C25 C26 120.8(7) . . ?
C26 C25 H25 119.6 . . ?
C21 C26 C27 117.6(6) . . ?
C25 C26 C21 119.2(6) . . ?
C25 C26 C27 122.9(6) . . ?
N1 C27 C26 130.4(6) . . ?
C14 C27 N1 108.6(5) . . ?
C14 C27 C26 120.4(6) . . ?
O1 C56 H56A 109.5 . . ?
O1 C56 H56B 109.5 . . ?
O1 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O2 C55 H55A 109.5 . . ?
O2 C55 H55B 109.5 . . ?
O2 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C29 C28 Ir1 127.2(5) . . ?
C29 C28 C33 118.0(5) . . ?
C33 C28 Ir1 114.8(5) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 C28 121.0(7) . . ?
C30 C29 H29 119.5 . . ?
O3 C30 C29 122.0(7) . . ?
O3 C30 C31 117.2(6) . . ?
C29 C30 C31 120.7(7) . . ?
O4 C31 C30 116.1(6) . . ?
C32 C31 O4 124.2(6) . . ?
C32 C31 C30 119.7(5) . . ?
C31 C32 H32 119.9 . . ?
C31 C32 C33 120.2(6) . . ?
C33 C32 H32 119.9 . . ?
C28 C33 C32 120.3(6) . . ?
C28 C33 C34 112.9(5) . . ?
C32 C33 C34 126.0(6) . . ?
N3 C34 C33 117.7(6) . . ?
N4 C34 N3 112.2(6) . . ?
N4 C34 C33 129.2(5) . . ?
C36 C35 N4 118.7(6) . . ?
C40 C35 N4 120.0(5) . . ?
C40 C35 C36 121.3(5) . . ?
C35 C36 H36 120.1 . . ?
C37 C36 C35 119.7(6) . . ?
C37 C36 H36 120.1 . . ?
C36 C37 H37 120.0 . . ?
C38 C37 C36 120.1(6) . . ?
C38 C37 H37 120.0 . . ?
C37 C38 H38 120.1 . . ?
C37 C38 C39 119.9(6) . . ?
C39 C38 H38 120.1 . . ?
C38 C39 H39 119.9 . . ?
C40 C39 C38 120.2(7) . . ?
C40 C39 H39 119.9 . . ?
C35 C40 C39 118.7(6) . . ?
C35 C40 H40 120.6 . . ?
C39 C40 H40 120.6 . . ?
N4 C41 C42 129.5(6) . . ?
C54 C41 N4 105.3(6) . . ?
C54 C41 C42 125.1(6) . . ?
C41 C42 C43 126.2(6) . . ?
C47 C42 C41 115.5(6) . . ?
C47 C42 C43 118.3(7) . . ?
C42 C43 H43 118.8 . . ?
C44 C43 C42 122.3(7) . . ?
C44 C43 H43 118.8 . . ?
C43 C44 H44 119.6 . . ?
C43 C44 C45 120.8(8) . . ?
C45 C44 H44 119.6 . . ?
C44 C45 H45 120.3 . . ?
C44 C45 C46 119.4(8) . . ?
C46 C45 H45 120.3 . . ?
C45 C46 H46 121.2 . . ?
C47 C46 C45 117.6(7) . . ?
C47 C46 H46 121.2 . . ?
C42 C47 C46 121.3(7) . . ?
C42 C47 C48 121.5(6) . . ?
C46 C47 C48 117.0(6) . . ?
C49 C48 C47 122.5(6) . . ?
C53 C48 C47 119.9(6) . . ?
C53 C48 C49 117.6(6) . . ?
C48 C49 H49 118.9 . . ?
C50 C49 C48 122.2(7) . . ?
C50 C49 H49 118.9 . . ?
C49 C50 H50 119.7 . . ?
C49 C50 C51 120.5(6) . . ?
C51 C50 H50 119.7 . . ?
C50 C51 H51 120.4 . . ?
C52 C51 C50 119.2(6) . . ?
C52 C51 H51 120.4 . . ?
C51 C52 H52 119.6 . . ?
C51 C52 C53 120.7(7) . . ?
C53 C52 H52 119.6 . . ?
C48 C53 C52 119.6(6) . . ?
C48 C53 C54 118.0(6) . . ?
C52 C53 C54 122.4(6) . . ?
N3 C54 C53 130.2(5) . . ?
C41 C54 N3 109.8(5) . . ?
C41 C54 C53 119.7(6) . . ?
O4 C57 H57A 109.5 . . ?
O4 C57 H57B 109.5 . . ?
O4 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
O3 C58 H58A 109.5 . . ?
O3 C58 H58B 109.5 . . ?
O3 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
O3 C60 H60A 109.5 . . ?
O3 C60 H60B 109.5 . . ?
O3 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 Cl1 2.5424(13) 2_655 ?
Ir1 Cl1 2.5260(13) . ?
Ir1 N1 2.071(5) . ?
Ir1 N3 2.081(5) . ?
Ir1 C1 1.988(5) . ?
Ir1 C28 2.003(6) . ?
N1 C7 1.350(7) . ?
N1 C27 1.396(8) . ?
N2 C7 1.360(8) . ?
N2 C8 1.426(7) . ?
N2 C14 1.387(8) . ?
N3 C34 1.349(7) . ?
N3 C54 1.412(8) . ?
N4 C34 1.344(8) . ?
N4 C35 1.436(7) . ?
N4 C41 1.416(8) . ?
O1 C3 1.372(8) . ?
O1 C56 1.410(10) . ?
O2 C4 1.380(7) . ?
O2 C55 1.390(9) . ?
O3 C30 1.365(9) . ?
O3 C58 1.534(16) . ?
O3 C60 1.641(19) . ?
O4 C31 1.382(7) . ?
O4 C57 1.409(9) . ?
C1 C2 1.415(9) . ?
C1 C6 1.400(9) . ?
C2 H2 0.9500 . ?
C2 C3 1.378(8) . ?
C3 C4 1.421(10) . ?
C4 C5 1.367(9) . ?
C5 H5 0.9500 . ?
C5 C6 1.406(8) . ?
C6 C7 1.443(9) . ?
C8 C9 1.393(8) . ?
C8 C13 1.400(9) . ?
C9 H9 0.9500 . ?
C9 C10 1.389(9) . ?
C10 H10 0.9500 . ?
C10 C11 1.369(12) . ?
C11 H11 0.9500 . ?
C11 C12 1.379(11) . ?
C12 H12 0.9500 . ?
C12 C13 1.365(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.442(10) . ?
C14 C27 1.387(9) . ?
C15 C16 1.387(10) . ?
C15 C20 1.456(10) . ?
C16 H16 0.9500 . ?
C16 C17 1.392(12) . ?
C17 H17 0.9500 . ?
C17 C18 1.423(12) . ?
C18 H18 0.9500 . ?
C18 C19 1.289(12) . ?
C19 H19 0.9500 . ?
C19 C20 1.412(12) . ?
C20 C21 1.459(10) . ?
C21 C22 1.413(9) . ?
C21 C26 1.415(10) . ?
C22 H22 0.9500 . ?
C22 C23 1.380(11) . ?
C23 H23 0.9500 . ?
C23 C24 1.378(10) . ?
C24 H24 0.9500 . ?
C24 C25 1.373(9) . ?
C25 H25 0.9500 . ?
C25 C26 1.406(9) . ?
C26 C27 1.449(8) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C28 C29 1.402(9) . ?
C28 C33 1.403(9) . ?
C29 H29 0.9500 . ?
C29 C30 1.383(8) . ?
C30 C31 1.410(10) . ?
C31 C32 1.350(10) . ?
C32 H32 0.9500 . ?
C32 C33 1.437(8) . ?
C33 C34 1.447(9) . ?
C35 C36 1.380(8) . ?
C35 C40 1.375(9) . ?
C36 H36 0.9500 . ?
C36 C37 1.379(8) . ?
C37 H37 0.9500 . ?
C37 C38 1.372(10) . ?
C38 H38 0.9500 . ?
C38 C39 1.397(10) . ?
C39 H39 0.9500 . ?
C39 C40 1.387(9) . ?
C40 H40 0.9500 . ?
C41 C42 1.424(10) . ?
C41 C54 1.382(8) . ?
C42 C43 1.429(10) . ?
C42 C47 1.395(8) . ?
C43 H43 0.9500 . ?
C43 C44 1.348(11) . ?
C44 H44 0.9500 . ?
C44 C45 1.412(11) . ?
C45 H45 0.9500 . ?
C45 C46 1.453(11) . ?
C46 H46 0.9500 . ?
C46 C47 1.433(11) . ?
C47 C48 1.486(9) . ?
C48 C49 1.419(9) . ?
C48 C53 1.408(10) . ?
C49 H49 0.9500 . ?
C49 C50 1.346(10) . ?
C50 H50 0.9500 . ?
C50 C51 1.404(10) . ?
C51 H51 0.9500 . ?
C51 C52 1.383(8) . ?
C52 H52 0.9500 . ?
C52 C53 1.413(9) . ?
C53 C54 1.438(8) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
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 C7 N2 174.8(4) . . . . ?
Ir1 N1 C7 C6 -14.2(6) . . . . ?
Ir1 N1 C27 C14 -176.4(5) . . . . ?
Ir1 N1 C27 C26 12.7(10) . . . . ?
Ir1 N3 C34 N4 174.8(4) . . . . ?
Ir1 N3 C34 C33 -15.4(7) . . . . ?
Ir1 N3 C54 C41 -174.3(5) . . . . ?
Ir1 N3 C54 C53 12.1(11) . . . . ?
Ir1 C1 C2 C3 174.3(5) . . . . ?
Ir1 C1 C6 C5 -173.3(4) . . . . ?
Ir1 C1 C6 C7 13.4(6) . . . . ?
Ir1 C28 C29 C30 178.2(5) . . . . ?
Ir1 C28 C33 C32 -178.3(5) . . . . ?
Ir1 C28 C33 C34 10.9(7) . . . . ?
N2 C8 C9 C10 -173.6(7) . . . . ?
N2 C8 C13 C12 174.7(7) . . . . ?
N2 C14 C15 C16 9.2(11) . . . . ?
N2 C14 C15 C20 -169.8(7) . . . . ?
N2 C14 C27 N1 -2.0(6) . . . . ?
N2 C14 C27 C26 169.9(5) . . . . ?
N4 C35 C36 C37 -174.9(6) . . . . ?
N4 C35 C40 C39 176.5(7) . . . . ?
N4 C41 C42 C43 7.9(11) . . . . ?
N4 C41 C42 C47 -172.5(6) . . . . ?
N4 C41 C54 N3 -1.8(6) . . . . ?
N4 C41 C54 C53 172.6(5) . . . . ?
O1 C3 C4 O2 0.7(9) . . . . ?
O1 C3 C4 C5 -178.5(6) . . . . ?
O2 C4 C5 C6 179.5(6) . . . . ?
O3 C30 C31 O4 -1.6(9) . . . . ?
O3 C30 C31 C32 178.3(6) . . . . ?
O4 C31 C32 C33 -178.3(6) . . . . ?
C1 C2 C3 O1 -180.0(6) . . . . ?
C1 C2 C3 C4 -1.4(10) . . . . ?
C1 C6 C7 N1 1.2(7) . . . . ?
C1 C6 C7 N2 170.2(6) . . . . ?
C2 C1 C6 C5 2.7(8) . . . . ?
C2 C1 C6 C7 -170.5(5) . . . . ?
C2 C3 C4 O2 -178.0(6) . . . . ?
C2 C3 C4 C5 2.8(10) . . . . ?
C3 C4 C5 C6 -1.4(10) . . . . ?
C4 C5 C6 C1 -1.4(9) . . . . ?
C4 C5 C6 C7 170.7(6) . . . . ?
C5 C6 C7 N1 -171.6(5) . . . . ?
C5 C6 C7 N2 -2.7(10) . . . . ?
C6 C1 C2 C3 -1.3(9) . . . . ?
C7 N1 C27 C14 5.0(6) . . . . ?
C7 N1 C27 C26 -165.8(6) . . . . ?
C7 N2 C8 C9 78.1(8) . . . . ?
C7 N2 C8 C13 -96.9(8) . . . . ?
C7 N2 C14 C15 175.4(6) . . . . ?
C7 N2 C14 C27 -1.7(6) . . . . ?
C8 N2 C7 N1 -179.3(5) . . . . ?
C8 N2 C7 C6 11.1(9) . . . . ?
C8 N2 C14 C15 -0.1(10) . . . . ?
C8 N2 C14 C27 -177.1(5) . . . . ?
C8 C9 C10 C11 0.0(12) . . . . ?
C9 C8 C13 C12 -0.2(11) . . . . ?
C9 C10 C11 C12 -2.6(14) . . . . ?
C10 C11 C12 C13 3.9(14) . . . . ?
C11 C12 C13 C8 -2.4(13) . . . . ?
C13 C8 C9 C10 1.4(11) . . . . ?
C14 N2 C7 N1 5.0(6) . . . . ?
C14 N2 C7 C6 -164.7(6) . . . . ?
C14 N2 C8 C9 -107.1(8) . . . . ?
C14 N2 C8 C13 77.9(8) . . . . ?
C14 C15 C16 C17 -175.6(7) . . . . ?
C14 C15 C20 C19 177.1(8) . . . . ?
C14 C15 C20 C21 -1.1(11) . . . . ?
C15 C14 C27 N1 -179.3(6) . . . . ?
C15 C14 C27 C26 -7.4(9) . . . . ?
C15 C16 C17 C18 -0.1(13) . . . . ?
C15 C20 C21 C22 176.5(7) . . . . ?
C15 C20 C21 C26 -3.9(11) . . . . ?
C16 C15 C20 C19 -2.0(12) . . . . ?
C16 C15 C20 C21 179.8(7) . . . . ?
C16 C17 C18 C19 -4.7(15) . . . . ?
C17 C18 C19 C20 6.5(18) . . . . ?
C18 C19 C20 C15 -3.2(16) . . . . ?
C18 C19 C20 C21 174.9(10) . . . . ?
C19 C20 C21 C22 -1.4(13) . . . . ?
C19 C20 C21 C26 178.2(9) . . . . ?
C20 C15 C16 C17 3.4(12) . . . . ?
C20 C21 C22 C23 -178.7(8) . . . . ?
C20 C21 C26 C25 177.6(6) . . . . ?
C20 C21 C26 C27 3.5(10) . . . . ?
C21 C22 C23 C24 1.0(12) . . . . ?
C21 C26 C27 N1 171.9(6) . . . . ?
C21 C26 C27 C14 2.0(9) . . . . ?
C22 C21 C26 C25 -2.8(10) . . . . ?
C22 C21 C26 C27 -176.9(6) . . . . ?
C22 C23 C24 C25 -2.6(12) . . . . ?
C23 C24 C25 C26 1.4(10) . . . . ?
C24 C25 C26 C21 1.3(9) . . . . ?
C24 C25 C26 C27 175.1(6) . . . . ?
C25 C26 C27 N1 -2.0(10) . . . . ?
C25 C26 C27 C14 -171.9(6) . . . . ?
C26 C21 C22 C23 1.7(11) . . . . ?
C27 N1 C7 N2 -6.1(6) . . . . ?
C27 N1 C7 C6 164.8(5) . . . . ?
C27 C14 C15 C16 -174.2(7) . . . . ?
C27 C14 C15 C20 6.8(10) . . . . ?
C56 O1 C3 C2 1.4(11) . . . . ?
C56 O1 C3 C4 -177.2(8) . . . . ?
C55 O2 C4 C3 -176.4(7) . . . . ?
C55 O2 C4 C5 2.7(11) . . . . ?
C28 C29 C30 O3 -179.2(6) . . . . ?
C28 C29 C30 C31 0.6(10) . . . . ?
C28 C33 C34 N3 3.5(8) . . . . ?
C28 C33 C34 N4 171.4(6) . . . . ?
C29 C28 C33 C32 0.0(9) . . . . ?
C29 C28 C33 C34 -170.8(5) . . . . ?
C29 C30 C31 O4 178.5(6) . . . . ?
C29 C30 C31 C32 -1.6(10) . . . . ?
C30 C31 C32 C33 1.7(10) . . . . ?
C31 C32 C33 C28 -0.9(9) . . . . ?
C31 C32 C33 C34 168.5(6) . . . . ?
C32 C33 C34 N3 -166.6(6) . . . . ?
C32 C33 C34 N4 1.3(10) . . . . ?
C33 C28 C29 C30 0.1(9) . . . . ?
C34 N3 C54 C41 3.3(6) . . . . ?
C34 N3 C54 C53 -170.3(6) . . . . ?
C34 N4 C35 C36 76.0(8) . . . . ?
C34 N4 C35 C40 -100.7(8) . . . . ?
C34 N4 C41 C42 177.5(6) . . . . ?
C34 N4 C41 C54 -0.5(6) . . . . ?
C35 N4 C34 N3 -175.1(5) . . . . ?
C35 N4 C34 C33 16.5(10) . . . . ?
C35 N4 C41 C42 -4.7(10) . . . . ?
C35 N4 C41 C54 177.3(6) . . . . ?
C35 C36 C37 C38 -3.2(11) . . . . ?
C36 C35 C40 C39 0.0(12) . . . . ?
C36 C37 C38 C39 3.0(12) . . . . ?
C37 C38 C39 C40 -1.3(13) . . . . ?
C38 C39 C40 C35 -0.2(13) . . . . ?
C40 C35 C36 C37 1.6(11) . . . . ?
C41 N4 C34 N3 2.7(7) . . . . ?
C41 N4 C34 C33 -165.6(6) . . . . ?
C41 N4 C35 C36 -101.5(8) . . . . ?
C41 N4 C35 C40 81.9(9) . . . . ?
C41 C42 C43 C44 -178.3(8) . . . . ?
C41 C42 C47 C46 -179.3(6) . . . . ?
C41 C42 C47 C48 -4.3(9) . . . . ?
C42 C41 C54 N3 -179.9(6) . . . . ?
C42 C41 C54 C53 -5.5(9) . . . . ?
C42 C43 C44 C45 -0.7(14) . . . . ?
C42 C47 C48 C49 -179.0(6) . . . . ?
C42 C47 C48 C53 4.2(9) . . . . ?
C43 C42 C47 C46 0.4(10) . . . . ?
C43 C42 C47 C48 175.4(6) . . . . ?
C43 C44 C45 C46 -3.1(14) . . . . ?
C44 C45 C46 C47 5.3(12) . . . . ?
C45 C46 C47 C42 -4.0(11) . . . . ?
C45 C46 C47 C48 -179.2(7) . . . . ?
C46 C47 C48 C49 -3.8(9) . . . . ?
C46 C47 C48 C53 179.3(6) . . . . ?
C47 C42 C43 C44 2.1(11) . . . . ?
C47 C48 C49 C50 -175.5(6) . . . . ?
C47 C48 C53 C52 173.3(6) . . . . ?
C47 C48 C53 C54 -4.2(9) . . . . ?
C48 C49 C50 C51 2.2(10) . . . . ?
C48 C53 C54 N3 177.8(6) . . . . ?
C48 C53 C54 C41 4.8(9) . . . . ?
C49 C48 C53 C52 -3.8(9) . . . . ?
C49 C48 C53 C54 178.8(6) . . . . ?
C49 C50 C51 C52 -3.3(10) . . . . ?
C50 C51 C52 C53 0.9(9) . . . . ?
C51 C52 C53 C48 2.7(9) . . . . ?
C51 C52 C53 C54 180.0(6) . . . . ?
C52 C53 C54 N3 0.5(10) . . . . ?
C52 C53 C54 C41 -172.6(6) . . . . ?
C53 C48 C49 C50 1.4(9) . . . . ?
C54 N3 C34 N4 -3.7(7) . . . . ?
C54 N3 C34 C33 166.1(5) . . . . ?
C54 C41 C42 C43 -174.5(7) . . . . ?
C54 C41 C42 C47 5.1(9) . . . . ?
C57 O4 C31 C30 -154.2(6) . . . . ?
C57 O4 C31 C32 25.9(9) . . . . ?
C58 O3 C30 C29 34.0(13) . . . . ?
C58 O3 C30 C31 -145.9(10) . . . . ?
C60 O3 C30 C29 -95.1(10) . . . . ?
C60 O3 C30 C31 85.0(10) . . . . ?
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 -0.788 -0.109 -0.991 3159.8 1597.7 '40 CH2Cl2'
