#------------------------------------------------------------------------------
#$Date: 2025-10-06 11:38:46 +0200 (Mon 06 de Oct de 2025) $
#$Revision: 302668 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/91/7719191.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_7719191
loop_
_publ_author_name
'Liu, Jia-Wei'
'Wang, Xue-Cheng'
'Wen, Li-Jing'
'Chen, Hao-Yu'
'Ren, Jin-Xia'
'Li, Jie'
'Liu, Chang'
'Li, Yong-Hua'
'Chen, Bo'
'Wang, Shi'
'Zhang, Kenneth Yin'
_publ_section_title
;
 Strategic fluorine atom positioning in carbazolyl oxadiazole derivatives:
 constructing asymmetric Ir(III) complexes for enhanced
 electroluminescence performance.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13184
_journal_page_last               13191
_journal_paper_doi               10.1039/d5dt01237f
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C58 H50 F2 Ir N7 O4'
_chemical_formula_sum            'C58 H50 F2 Ir N7 O4'
_chemical_formula_weight         1139.25
_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
_audit_creation_date             2024-07-22
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-11-26 deposited with the CCDC.	2025-07-30 downloaded from the CCDC.
;
_cell_angle_alpha                99.797(7)
_cell_angle_beta                 95.993(7)
_cell_angle_gamma                117.288(5)
_cell_formula_units_Z            2
_cell_length_a                   13.554(4)
_cell_length_b                   14.306(5)
_cell_length_c                   19.189(6)
_cell_measurement_reflns_used    9877
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.6543
_cell_measurement_theta_min      2.4352
_cell_volume                     3187.0(18)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      99.99
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_unetI/netI     0.1019
_diffrn_reflns_Laue_measured_fraction_full 0.958
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16296
_diffrn_reflns_point_group_measured_fraction_full 0.958
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.653
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    2.144
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1148
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.252
_refine_diff_density_min         -2.127
_refine_diff_density_rms         0.140
_refine_ls_extinction_coef       0.0031(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     652
_refine_ls_number_reflns         11060
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.1028
_refine_ls_R_factor_gt           0.0663
_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)+(0.0993P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1746
_refine_ls_wR_factor_ref         0.1957
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7000
_reflns_number_total             11060
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt01237f2.cif
_cod_data_source_block           1_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7719190--7719192.cif.'
_cod_database_code               7719191
_shelxl_version_number           2013-2
_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   0.830
_shelx_estimated_absorpt_t_min   0.798
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(O3) \\sim Ueq, Uanis(N7) \\sim Ueq, Uanis(C1) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
2.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,
 H25B), C47(H47A,H47B), C48(H48A,H48B), C49(H49A,H49B), C50(H50A,H50B),
 C51(H51A,H51B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C10(H10), C11(H11), C14(H14), C15(H15), C16(H16),
 C17(H17), C20(H20), C28(H28), C30(H30), C31(H31), C36(H36), C37(H37), C40(H40),
  C41(H41), C42(H42), C43(H43), C46(H46), C53(H53), C54(H54), C55(H55), C56(H56)
2.c Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C52(H52A,H52B,H52C)
;
_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'
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 0.76496(3) 0.30698(3) 0.16320(3) 0.05034(19) Uani 1 1 d . . . . .
F1 F 1.0919(7) 0.6165(8) 0.3942(4) 0.114(3) Uani 1 1 d . . . . .
F2 F 0.9434(6) 0.5956(5) -0.0022(4) 0.075(2) Uani 1 1 d . . . . .
O1 O 1.0236(5) 0.2654(5) 0.0996(3) 0.0376(15) Uani 1 1 d . . . . .
O2 O 0.6500(5) 0.5087(5) 0.2520(3) 0.0389(15) Uani 1 1 d . . . . .
O3 O 0.6995(6) 0.1607(5) 0.1994(4) 0.0522(18) Uani 1 1 d . U . . .
O4 O 0.5438(8) -0.0074(7) 0.1809(6) 0.096(3) Uani 1 1 d . . . . .
N1 N 0.8589(6) 0.2585(6) 0.1071(4) 0.0358(18) Uani 1 1 d . . . . .
N2 N 0.8400(6) 0.1830(6) 0.0440(4) 0.0400(19) Uani 1 1 d . . . . .
N3 N 0.8409(7) -0.0825(7) -0.1912(4) 0.046(2) Uani 1 1 d . . . . .
N4 N 0.6905(6) 0.3746(6) 0.2239(4) 0.0393(19) Uani 1 1 d . . . . .
N5 N 0.6250(6) 0.3528(7) 0.2770(4) 0.044(2) Uani 1 1 d . . . . .
N6 N 0.3534(7) 0.3178(7) 0.4686(4) 0.047(2) Uani 1 1 d . . . . .
N7 N 0.6074(6) 0.2052(6) 0.0893(4) 0.0428(19) Uani 1 1 d . U . . .
C1 C 0.9167(8) 0.3960(8) 0.2305(5) 0.044(2) Uani 1 1 d . U . . .
C2 C 0.9503(9) 0.4733(11) 0.2948(5) 0.062(3) Uani 1 1 d . . . . .
H2 H 0.8929 0.4819 0.3149 0.074 Uiso 1 1 calc R U . . .
C3 C 1.0619(12) 0.5392(13) 0.3321(7) 0.082(4) Uani 1 1 d . . . . .
C4 C 1.1506(11) 0.5262(12) 0.3080(7) 0.079(4) Uani 1 1 d . . . . .
H4 H 1.2266 0.5689 0.3348 0.095 Uiso 1 1 calc R U . . .
C5 C 1.1233(9) 0.4472(9) 0.2427(6) 0.055(3) Uani 1 1 d . . . . .
H5 H 1.1807 0.4365 0.2242 0.067 Uiso 1 1 calc R U . . .
C6 C 1.0112(9) 0.3865(9) 0.2068(5) 0.047(3) Uani 1 1 d . . . . .
C7 C 0.9683(8) 0.3053(8) 0.1397(6) 0.045(2) Uani 1 1 d . . . . .
C8 C 0.9384(7) 0.1888(6) 0.0399(5) 0.0296(19) Uani 1 1 d . . . . .
C9 C 0.9687(7) 0.1291(7) -0.0151(5) 0.034(2) Uani 1 1 d . . . . .
C10 C 1.0786(7) 0.1401(7) -0.0084(5) 0.036(2) Uani 1 1 d . . . . .
H10 H 1.1346 0.1875 0.0337 0.043 Uiso 1 1 calc R U . . .
C11 C 1.1066(7) 0.0845(6) -0.0609(5) 0.032(2) Uani 1 1 d . . . . .
H11 H 1.1816 0.0947 -0.0558 0.038 Uiso 1 1 calc R U . . .
C12 C 1.0236(8) 0.0128(7) -0.1220(5) 0.038(2) Uani 1 1 d . . . . .
C13 C 1.0220(8) -0.0608(7) -0.1844(5) 0.038(2) Uani 1 1 d . . . . .
C14 C 1.1054(9) -0.0841(8) -0.2090(5) 0.046(2) Uani 1 1 d . . . . .
H14 H 1.1814 -0.0464 -0.1822 0.056 Uiso 1 1 calc R U . . .
C15 C 1.0750(9) -0.1618(9) -0.2720(6) 0.055(3) Uani 1 1 d . . . . .
H15 H 1.1311 -0.1770 -0.2882 0.066 Uiso 1 1 calc R U . . .
C16 C 0.9615(12) -0.2206(10) -0.3139(6) 0.067(4) Uani 1 1 d . . . . .
H16 H 0.9444 -0.2731 -0.3574 0.081 Uiso 1 1 calc R U . . .
C17 C 0.8721(10) -0.2017(9) -0.2916(6) 0.061(3) Uani 1 1 d . . . . .
H17 H 0.7959 -0.2401 -0.3181 0.074 Uiso 1 1 calc R U . . .
C18 C 0.9099(9) -0.1186(8) -0.2249(6) 0.049(3) Uani 1 1 d . . . . .
C19 C 0.9127(7) -0.0007(7) -0.1270(5) 0.037(2) Uani 1 1 d . . . . .
C20 C 0.8823(8) 0.0569(7) -0.0758(5) 0.039(2) Uani 1 1 d . . . . .
H20 H 0.8079 0.0481 -0.0814 0.046 Uiso 1 1 calc R U . . .
C21 C 0.7155(8) -0.1326(9) -0.2070(6) 0.053(3) Uani 1 1 d . . . . .
H21A H 0.6856 -0.1760 -0.2578 0.063 Uiso 1 1 calc R U . . .
H21B H 0.6945 -0.0744 -0.2019 0.063 Uiso 1 1 calc R U . . .
C22 C 0.6600(8) -0.2052(9) -0.1578(6) 0.054(3) Uani 1 1 d . . . . .
H22A H 0.5776 -0.2301 -0.1681 0.065 Uiso 1 1 calc R U . . .
H22B H 0.6912 -0.1620 -0.1070 0.065 Uiso 1 1 calc R U . . .
C23 C 0.6777(8) -0.3065(8) -0.1660(6) 0.052(3) Uani 1 1 d . . . . .
H23A H 0.6470 -0.3498 -0.2168 0.062 Uiso 1 1 calc R U . . .
H23B H 0.7601 -0.2819 -0.1551 0.062 Uiso 1 1 calc R U . . .
C24 C 0.6205(9) -0.3790(9) -0.1163(6) 0.054(3) Uani 1 1 d . . . . .
H24A H 0.6492 -0.3347 -0.0658 0.064 Uiso 1 1 calc R U . . .
H24B H 0.5378 -0.4052 -0.1284 0.064 Uiso 1 1 calc R U . . .
C25 C 0.6394(10) -0.4758(9) -0.1211(6) 0.061(3) Uani 1 1 d . . . . .
H25A H 0.7219 -0.4500 -0.1088 0.074 Uiso 1 1 calc R U . . .
H25B H 0.6104 -0.5206 -0.1715 0.074 Uiso 1 1 calc R U . . .
C26 C 0.5807(11) -0.5465(10) -0.0705(7) 0.079(4) Uani 1 1 d . . . . .
H26A H 0.5005 -0.5950 -0.0933 0.119 Uiso 1 1 calc R U . . .
H26B H 0.5868 -0.4999 -0.0247 0.119 Uiso 1 1 calc R U . . .
H26C H 0.6174 -0.5896 -0.0614 0.119 Uiso 1 1 calc R U . . .
C27 C 0.8088(7) 0.4442(7) 0.1255(5) 0.037(2) Uani 1 1 d . . . . .
C28 C 0.8670(7) 0.4722(7) 0.0712(5) 0.043(2) Uani 1 1 d . . . . .
H28 H 0.8950 0.4280 0.0479 0.051 Uiso 1 1 calc R U . . .
C29 C 0.8840(9) 0.5662(8) 0.0511(6) 0.053(3) Uani 1 1 d . . . . .
C30 C 0.8445(9) 0.6335(8) 0.0819(6) 0.057(3) Uani 1 1 d . . . . .
H30 H 0.8567 0.6964 0.0657 0.069 Uiso 1 1 calc R U . . .
C31 C 0.7865(8) 0.6065(8) 0.1370(5) 0.047(3) Uani 1 1 d . . . . .
H31 H 0.7604 0.6521 0.1609 0.056 Uiso 1 1 calc R U . . .
C32 C 0.7674(7) 0.5114(8) 0.1567(6) 0.045(2) Uani 1 1 d . . . . .
C33 C 0.7034(7) 0.4686(7) 0.2113(5) 0.040(2) Uani 1 1 d . . . . .
C34 C 0.6017(7) 0.4297(7) 0.2912(5) 0.034(2) Uani 1 1 d . . . . .
C35 C 0.5333(7) 0.4478(8) 0.3404(5) 0.038(2) Uani 1 1 d . . . . .
C36 C 0.5034(8) 0.5298(9) 0.3399(6) 0.050(3) Uani 1 1 d . . . . .
H36 H 0.5349 0.5801 0.3113 0.059 Uiso 1 1 calc R U . . .
C37 C 0.4273(7) 0.5373(8) 0.3814(5) 0.041(2) Uani 1 1 d . . . . .
H37 H 0.4099 0.5947 0.3824 0.049 Uiso 1 1 calc R U . . .
C38 C 0.3766(8) 0.4618(8) 0.4212(5) 0.040(2) Uani 1 1 d . . . . .
C39 C 0.2952(8) 0.4453(8) 0.4680(5) 0.046(2) Uani 1 1 d . . . . .
C40 C 0.2346(8) 0.4985(10) 0.4882(6) 0.057(3) Uani 1 1 d . . . . .
H40 H 0.2430 0.5588 0.4700 0.068 Uiso 1 1 calc R U . . .
C41 C 0.1640(12) 0.4634(12) 0.5341(6) 0.078(4) Uani 1 1 d . . . . .
H41 H 0.1218 0.4988 0.5474 0.094 Uiso 1 1 calc R U . . .
C42 C 0.1521(11) 0.3748(13) 0.5623(7) 0.088(5) Uani 1 1 d . . . . .
H42 H 0.1022 0.3519 0.5946 0.106 Uiso 1 1 calc R U . . .
C43 C 0.2136(10) 0.3187(12) 0.5434(6) 0.074(4) Uani 1 1 d . . . . .
H43 H 0.2065 0.2592 0.5623 0.089 Uiso 1 1 calc R U . . .
C44 C 0.2850(8) 0.3571(9) 0.4953(5) 0.051(3) Uani 1 1 d . . . . .
C45 C 0.4107(8) 0.3809(8) 0.4236(5) 0.041(2) Uani 1 1 d . . . . .
C46 C 0.4872(7) 0.3720(7) 0.3819(5) 0.038(2) Uani 1 1 d . . . . .
H46 H 0.5070 0.3164 0.3820 0.045 Uiso 1 1 calc R U . . .
C47 C 0.3750(8) 0.2337(9) 0.4897(6) 0.053(3) Uani 1 1 d . . . . .
H47A H 0.3556 0.2258 0.5375 0.064 Uiso 1 1 calc R U . . .
H47B H 0.4568 0.2567 0.4945 0.064 Uiso 1 1 calc R U . . .
C48 C 0.3048(9) 0.1226(9) 0.4338(6) 0.060(3) Uani 1 1 d . . . . .
H48A H 0.3204 0.1329 0.3856 0.073 Uiso 1 1 calc R U . . .
H48B H 0.3316 0.0726 0.4463 0.073 Uiso 1 1 calc R U . . .
C49 C 0.1811(9) 0.0703(9) 0.4284(6) 0.063(3) Uani 1 1 d . . . . .
H49A H 0.1553 0.1228 0.4204 0.076 Uiso 1 1 calc R U . . .
H49B H 0.1650 0.0537 0.4753 0.076 Uiso 1 1 calc R U . . .
C50 C 0.1117(11) -0.0334(10) 0.3690(7) 0.080(4) Uani 1 1 d . . . . .
H50A H 0.1318 -0.0176 0.3226 0.096 Uiso 1 1 calc R U . . .
H50B H 0.1347 -0.0872 0.3787 0.096 Uiso 1 1 calc R U . . .
C51 C -0.0137(13) -0.0844(12) 0.3597(9) 0.111(6) Uani 1 1 d . . . . .
H51A H -0.0385 -0.0317 0.3502 0.133 Uiso 1 1 calc R U . . .
H51B H -0.0359 -0.1039 0.4050 0.133 Uiso 1 1 calc R U . . .
C52 C -0.0753(17) -0.1901(14) 0.2949(9) 0.155(9) Uani 1 1 d . . . . .
H52A H -0.0572 -0.1702 0.2496 0.233 Uiso 1 1 calc R U . . .
H52B H -0.1576 -0.2240 0.2913 0.233 Uiso 1 1 calc R U . . .
H52C H -0.0492 -0.2414 0.3036 0.233 Uiso 1 1 calc R U . . .
C53 C 0.5640(8) 0.2265(8) 0.0313(6) 0.047(3) Uani 1 1 d . . . . .
H53 H 0.6079 0.2937 0.0198 0.056 Uiso 1 1 calc R U . . .
C54 C 0.4593(8) 0.1551(8) -0.0118(7) 0.057(3) Uani 1 1 d . . . . .
H54 H 0.4327 0.1729 -0.0526 0.068 Uiso 1 1 calc R U . . .
C55 C 0.3891(8) 0.0527(9) 0.0048(7) 0.063(3) Uani 1 1 d . . . . .
H55 H 0.3155 0.0032 -0.0238 0.075 Uiso 1 1 calc R U . . .
C56 C 0.4331(8) 0.0298(8) 0.0634(8) 0.069(4) Uani 1 1 d . . . . .
H56 H 0.3903 -0.0369 0.0758 0.083 Uiso 1 1 calc R U . . .
C57 C 0.5413(8) 0.1054(8) 0.1047(7) 0.058(3) Uani 1 1 d . . . . .
C58 C 0.6008(11) 0.0855(10) 0.1688(8) 0.071(4) Uani 1 1 d . . . . .
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ir1 O3 89.7(2) . . ?
N1 Ir1 N7 96.6(3) . . ?
N1 Ir1 C27 94.7(3) . . ?
N4 Ir1 O3 95.5(3) . . ?
N4 Ir1 N1 172.3(3) . . ?
N4 Ir1 N7 90.0(3) . . ?
N4 Ir1 C27 80.6(3) . . ?
N7 Ir1 O3 77.2(3) . . ?
C1 Ir1 O3 101.1(3) . . ?
C1 Ir1 N1 80.0(3) . . ?
C1 Ir1 N4 93.4(3) . . ?
C1 Ir1 N7 176.3(3) . . ?
C1 Ir1 C27 84.6(4) . . ?
C27 Ir1 O3 173.3(3) . . ?
C27 Ir1 N7 97.4(3) . . ?
C7 O1 C8 103.9(7) . . ?
C33 O2 C34 102.1(6) . . ?
C58 O3 Ir1 118.1(6) . . ?
N2 N1 Ir1 137.2(5) . . ?
C7 N1 Ir1 114.2(6) . . ?
C7 N1 N2 108.5(7) . . ?
C8 N2 N1 106.1(7) . . ?
C18 N3 C19 106.6(8) . . ?
C18 N3 C21 128.5(9) . . ?
C19 N3 C21 123.6(8) . . ?
N5 N4 Ir1 139.2(5) . . ?
C33 N4 Ir1 114.3(5) . . ?
C33 N4 N5 106.5(6) . . ?
C34 N5 N4 106.3(7) . . ?
C44 N6 C45 108.0(8) . . ?
C44 N6 C47 127.4(8) . . ?
C45 N6 C47 124.2(7) . . ?
C53 N7 Ir1 127.9(6) . . ?
C53 N7 C57 117.4(9) . . ?
C57 N7 Ir1 114.7(7) . . ?
C2 C1 Ir1 130.4(6) . . ?
C2 C1 C6 112.7(9) . . ?
C6 C1 Ir1 116.7(7) . . ?
C1 C2 H2 117.7 . . ?
C1 C2 C3 124.6(9) . . ?
C3 C2 H2 117.7 . . ?
F1 C3 C2 122.9(9) . . ?
F1 C3 C4 116.2(12) . . ?
C2 C3 C4 120.8(12) . . ?
C3 C4 H4 120.9 . . ?
C3 C4 C5 118.2(12) . . ?
C5 C4 H4 120.9 . . ?
C4 C5 H5 120.9 . . ?
C6 C5 C4 118.2(9) . . ?
C6 C5 H5 120.9 . . ?
C5 C6 C1 125.4(9) . . ?
C5 C6 C7 126.0(8) . . ?
C7 C6 C1 108.6(9) . . ?
O1 C7 C6 129.6(9) . . ?
N1 C7 O1 110.1(9) . . ?
N1 C7 C6 120.3(8) . . ?
O1 C8 C9 118.7(7) . . ?
N2 C8 O1 111.4(7) . . ?
N2 C8 C9 129.9(9) . . ?
C10 C9 C8 122.4(8) . . ?
C20 C9 C8 117.0(7) . . ?
C20 C9 C10 120.6(8) . . ?
C9 C10 H10 119.0 . . ?
C11 C10 C9 121.9(9) . . ?
C11 C10 H10 119.0 . . ?
C10 C11 H11 120.4 . . ?
C10 C11 C12 119.1(7) . . ?
C12 C11 H11 120.4 . . ?
C11 C12 C13 133.7(8) . . ?
C11 C12 C19 118.6(8) . . ?
C19 C12 C13 107.7(8) . . ?
C14 C13 C12 133.9(9) . . ?
C18 C13 C12 107.0(7) . . ?
C18 C13 C14 119.1(9) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 C13 119.3(10) . . ?
C15 C14 H14 120.4 . . ?
C14 C15 H15 118.9 . . ?
C14 C15 C16 122.2(9) . . ?
C16 C15 H15 118.9 . . ?
C15 C16 H16 119.3 . . ?
C15 C16 C17 121.4(10) . . ?
C17 C16 H16 119.3 . . ?
C16 C17 H17 123.2 . . ?
C16 C17 C18 113.6(10) . . ?
C18 C17 H17 123.2 . . ?
N3 C18 C17 125.6(10) . . ?
C13 C18 N3 110.0(9) . . ?
C13 C18 C17 124.4(9) . . ?
C12 C19 N3 108.7(8) . . ?
C20 C19 N3 127.5(8) . . ?
C20 C19 C12 123.7(9) . . ?
C9 C20 H20 122.0 . . ?
C19 C20 C9 116.0(8) . . ?
C19 C20 H20 122.0 . . ?
N3 C21 H21A 108.9 . . ?
N3 C21 H21B 108.9 . . ?
N3 C21 C22 113.2(8) . . ?
H21A C21 H21B 107.8 . . ?
C22 C21 H21A 108.9 . . ?
C22 C21 H21B 108.9 . . ?
C21 C22 H22A 108.8 . . ?
C21 C22 H22B 108.8 . . ?
C21 C22 C23 113.9(9) . . ?
H22A C22 H22B 107.7 . . ?
C23 C22 H22A 108.8 . . ?
C23 C22 H22B 108.8 . . ?
C22 C23 H23A 109.0 . . ?
C22 C23 H23B 109.0 . . ?
H23A C23 H23B 107.8 . . ?
C24 C23 C22 113.1(8) . . ?
C24 C23 H23A 109.0 . . ?
C24 C23 H23B 109.0 . . ?
C23 C24 H24A 108.7 . . ?
C23 C24 H24B 108.7 . . ?
H24A C24 H24B 107.6 . . ?
C25 C24 C23 114.4(9) . . ?
C25 C24 H24A 108.7 . . ?
C25 C24 H24B 108.7 . . ?
C24 C25 H25A 109.0 . . ?
C24 C25 H25B 109.0 . . ?
C24 C25 C26 112.9(10) . . ?
H25A C25 H25B 107.8 . . ?
C26 C25 H25A 109.0 . . ?
C26 C25 H25B 109.0 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 Ir1 127.2(6) . . ?
C28 C27 C32 118.0(7) . . ?
C32 C27 Ir1 114.6(6) . . ?
C27 C28 H28 120.7 . . ?
C27 C28 C29 118.6(8) . . ?
C29 C28 H28 120.7 . . ?
F2 C29 C28 119.0(8) . . ?
F2 C29 C30 117.1(8) . . ?
C30 C29 C28 123.9(8) . . ?
C29 C30 H30 121.0 . . ?
C29 C30 C31 118.0(8) . . ?
C31 C30 H30 121.0 . . ?
C30 C31 H31 120.7 . . ?
C30 C31 C32 118.6(8) . . ?
C32 C31 H31 120.7 . . ?
C27 C32 C33 111.6(7) . . ?
C31 C32 C27 122.9(8) . . ?
C31 C32 C33 125.5(8) . . ?
O2 C33 C32 129.3(7) . . ?
N4 C33 O2 111.7(7) . . ?
N4 C33 C32 118.9(7) . . ?
O2 C34 C35 116.1(7) . . ?
N5 C34 O2 113.3(7) . . ?
N5 C34 C35 130.6(8) . . ?
C36 C35 C34 121.3(8) . . ?
C46 C35 C34 117.3(8) . . ?
C46 C35 C36 121.0(8) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 120.0(9) . . ?
C37 C36 H36 120.0 . . ?
C36 C37 H37 119.6 . . ?
C38 C37 C36 120.8(9) . . ?
C38 C37 H37 119.6 . . ?
C37 C38 C39 134.8(8) . . ?
C37 C38 C45 118.7(8) . . ?
C45 C38 C39 106.4(8) . . ?
C40 C39 C38 133.3(9) . . ?
C40 C39 C44 120.9(9) . . ?
C44 C39 C38 105.8(8) . . ?
C39 C40 H40 120.3 . . ?
C41 C40 C39 119.3(11) . . ?
C41 C40 H40 120.3 . . ?
C40 C41 H41 119.6 . . ?
C40 C41 C42 120.9(11) . . ?
C42 C41 H41 119.6 . . ?
C41 C42 H42 119.3 . . ?
C41 C42 C43 121.5(11) . . ?
C43 C42 H42 119.3 . . ?
C42 C43 H43 122.1 . . ?
C44 C43 C42 115.7(12) . . ?
C44 C43 H43 122.1 . . ?
N6 C44 C39 111.0(8) . . ?
N6 C44 C43 127.4(10) . . ?
C43 C44 C39 121.6(10) . . ?
N6 C45 C38 108.9(7) . . ?
N6 C45 C46 130.0(8) . . ?
C46 C45 C38 121.1(8) . . ?
C35 C46 C45 118.2(8) . . ?
C35 C46 H46 120.9 . . ?
C45 C46 H46 120.9 . . ?
N6 C47 H47A 109.2 . . ?
N6 C47 H47B 109.2 . . ?
N6 C47 C48 111.9(9) . . ?
H47A C47 H47B 107.9 . . ?
C48 C47 H47A 109.2 . . ?
C48 C47 H47B 109.2 . . ?
C47 C48 H48A 108.4 . . ?
C47 C48 H48B 108.4 . . ?
H48A C48 H48B 107.5 . . ?
C49 C48 C47 115.5(9) . . ?
C49 C48 H48A 108.4 . . ?
C49 C48 H48B 108.4 . . ?
C48 C49 H49A 108.4 . . ?
C48 C49 H49B 108.4 . . ?
C48 C49 C50 115.4(11) . . ?
H49A C49 H49B 107.5 . . ?
C50 C49 H49A 108.4 . . ?
C50 C49 H49B 108.4 . . ?
C49 C50 H50A 108.2 . . ?
C49 C50 H50B 108.2 . . ?
H50A C50 H50B 107.3 . . ?
C51 C50 C49 116.5(13) . . ?
C51 C50 H50A 108.2 . . ?
C51 C50 H50B 108.2 . . ?
C50 C51 H51A 109.4 . . ?
C50 C51 H51B 109.4 . . ?
C50 C51 C52 111.1(16) . . ?
H51A C51 H51B 108.0 . . ?
C52 C51 H51A 109.4 . . ?
C52 C51 H51B 109.4 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N7 C53 H53 118.6 . . ?
N7 C53 C54 122.7(8) . . ?
C54 C53 H53 118.6 . . ?
C53 C54 H54 119.9 . . ?
C53 C54 C55 120.3(10) . . ?
C55 C54 H54 119.9 . . ?
C54 C55 H55 121.3 . . ?
C56 C55 C54 117.4(10) . . ?
C56 C55 H55 121.3 . . ?
C55 C56 H56 120.2 . . ?
C55 C56 C57 119.6(9) . . ?
C57 C56 H56 120.2 . . ?
N7 C57 C56 122.6(10) . . ?
N7 C57 C58 113.6(9) . . ?
C56 C57 C58 123.7(9) . . ?
O3 C58 O4 129.7(12) . . ?
O3 C58 C57 116.0(8) . . ?
O4 C58 C57 114.2(12) . . ?
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 O3 2.138(6) . ?
Ir1 N1 2.026(7) . ?
Ir1 N4 2.017(7) . ?
Ir1 N7 2.123(8) . ?
Ir1 C1 2.001(11) . ?
Ir1 C27 2.057(8) . ?
F1 C3 1.359(15) . ?
F2 C29 1.370(10) . ?
O1 C7 1.357(10) . ?
O1 C8 1.408(10) . ?
O2 C33 1.345(9) . ?
O2 C34 1.410(9) . ?
O3 C58 1.262(15) . ?
O4 C58 1.271(12) . ?
N1 N2 1.391(10) . ?
N1 C7 1.338(11) . ?
N2 C8 1.309(10) . ?
N3 C18 1.419(12) . ?
N3 C19 1.432(12) . ?
N3 C21 1.482(12) . ?
N4 N5 1.402(9) . ?
N4 C33 1.343(10) . ?
N5 C34 1.271(11) . ?
N6 C44 1.385(12) . ?
N6 C45 1.389(11) . ?
N6 C47 1.470(12) . ?
N7 C53 1.349(11) . ?
N7 C57 1.398(11) . ?
C1 C2 1.383(14) . ?
C1 C6 1.456(12) . ?
C2 H2 0.9500 . ?
C2 C3 1.387(17) . ?
C3 C4 1.410(15) . ?
C4 H4 0.9500 . ?
C4 C5 1.423(16) . ?
C5 H5 0.9500 . ?
C5 C6 1.380(14) . ?
C6 C7 1.437(14) . ?
C8 C9 1.455(11) . ?
C9 C10 1.413(11) . ?
C9 C20 1.411(13) . ?
C10 H10 0.9500 . ?
C10 C11 1.369(11) . ?
C11 H11 0.9500 . ?
C11 C12 1.396(12) . ?
C12 C13 1.445(12) . ?
C12 C19 1.416(11) . ?
C13 C14 1.420(12) . ?
C13 C18 1.407(14) . ?
C14 H14 0.9500 . ?
C14 C15 1.371(14) . ?
C15 H15 0.9500 . ?
C15 C16 1.430(16) . ?
C16 H16 0.9500 . ?
C16 C17 1.446(14) . ?
C17 H17 0.9500 . ?
C17 C18 1.449(15) . ?
C19 C20 1.390(12) . ?
C20 H20 0.9500 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.519(14) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.559(13) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.529(14) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.510(14) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.534(15) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.376(11) . ?
C27 C32 1.403(12) . ?
C28 H28 0.9500 . ?
C28 C29 1.387(12) . ?
C29 C30 1.381(13) . ?
C30 H30 0.9500 . ?
C30 C31 1.387(12) . ?
C31 H31 0.9500 . ?
C31 C32 1.390(12) . ?
C32 C33 1.465(12) . ?
C34 C35 1.462(11) . ?
C35 C36 1.408(12) . ?
C35 C46 1.406(12) . ?
C36 H36 0.9500 . ?
C36 C37 1.398(12) . ?
C37 H37 0.9500 . ?
C37 C38 1.390(13) . ?
C38 C39 1.457(12) . ?
C38 C45 1.435(12) . ?
C39 C40 1.393(13) . ?
C39 C44 1.402(14) . ?
C40 H40 0.9500 . ?
C40 C41 1.352(15) . ?
C41 H41 0.9500 . ?
C41 C42 1.411(18) . ?
C42 H42 0.9500 . ?
C42 C43 1.432(16) . ?
C43 H43 0.9500 . ?
C43 C44 1.400(14) . ?
C45 C46 1.410(11) . ?
C46 H46 0.9500 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.551(15) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.472(15) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.519(16) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.487(19) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.59(2) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53 0.9500 . ?
C53 C54 1.371(14) . ?
C54 H54 0.9500 . ?
C54 C55 1.448(14) . ?
C55 H55 0.9500 . ?
C55 C56 1.376(16) . ?
C56 H56 0.9500 . ?
C56 C57 1.400(16) . ?
C57 C58 1.539(16) . ?
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 O3 C58 O4 -179.4(9) . . . . ?
Ir1 O3 C58 C57 4.0(11) . . . . ?
Ir1 N1 N2 C8 -176.8(5) . . . . ?
Ir1 N1 C7 O1 178.0(5) . . . . ?
Ir1 N1 C7 C6 -3.2(10) . . . . ?
Ir1 N4 N5 C34 -177.6(8) . . . . ?
Ir1 N4 C33 O2 178.5(6) . . . . ?
Ir1 N4 C33 C32 0.2(11) . . . . ?
Ir1 N7 C53 C54 -178.2(7) . . . . ?
Ir1 N7 C57 C56 177.5(7) . . . . ?
Ir1 N7 C57 C58 -4.9(9) . . . . ?
Ir1 C1 C2 C3 -171.6(9) . . . . ?
Ir1 C1 C6 C5 174.6(8) . . . . ?
Ir1 C1 C6 C7 -4.4(9) . . . . ?
Ir1 C27 C28 C29 177.1(8) . . . . ?
Ir1 C27 C32 C31 -178.7(8) . . . . ?
Ir1 C27 C32 C33 1.3(11) . . . . ?
F1 C3 C4 C5 -179.1(11) . . . . ?
F2 C29 C30 C31 -178.5(10) . . . . ?
O1 C8 C9 C10 4.2(11) . . . . ?
O1 C8 C9 C20 -177.0(6) . . . . ?
O2 C34 C35 C36 9.5(13) . . . . ?
O2 C34 C35 C46 -178.0(8) . . . . ?
N1 N2 C8 O1 1.1(8) . . . . ?
N1 N2 C8 C9 -179.4(7) . . . . ?
N2 N1 C7 O1 1.6(8) . . . . ?
N2 N1 C7 C6 -179.5(7) . . . . ?
N2 C8 C9 C10 -175.3(8) . . . . ?
N2 C8 C9 C20 3.5(12) . . . . ?
N3 C19 C20 C9 176.6(8) . . . . ?
N3 C21 C22 C23 -63.9(12) . . . . ?
N4 N5 C34 O2 -1.5(11) . . . . ?
N4 N5 C34 C35 177.8(9) . . . . ?
N5 N4 C33 O2 -0.6(11) . . . . ?
N5 N4 C33 C32 -179.0(8) . . . . ?
N5 C34 C35 C36 -169.8(10) . . . . ?
N5 C34 C35 C46 2.7(15) . . . . ?
N6 C45 C46 C35 179.8(10) . . . . ?
N6 C47 C48 C49 -67.3(12) . . . . ?
N7 C53 C54 C55 1.1(14) . . . . ?
N7 C57 C58 O3 0.7(12) . . . . ?
N7 C57 C58 O4 -176.4(8) . . . . ?
C1 C2 C3 F1 178.1(11) . . . . ?
C1 C2 C3 C4 -4(2) . . . . ?
C1 C6 C7 O1 -176.5(8) . . . . ?
C1 C6 C7 N1 4.9(11) . . . . ?
C2 C1 C6 C5 -0.6(14) . . . . ?
C2 C1 C6 C7 -179.6(8) . . . . ?
C2 C3 C4 C5 3(2) . . . . ?
C3 C4 C5 C6 -0.9(18) . . . . ?
C4 C5 C6 C1 -0.2(16) . . . . ?
C4 C5 C6 C7 178.6(10) . . . . ?
C5 C6 C7 O1 4.5(15) . . . . ?
C5 C6 C7 N1 -174.1(9) . . . . ?
C6 C1 C2 C3 2.9(15) . . . . ?
C7 O1 C8 N2 -0.2(8) . . . . ?
C7 O1 C8 C9 -179.8(6) . . . . ?
C7 N1 N2 C8 -1.7(8) . . . . ?
C8 O1 C7 N1 -0.9(8) . . . . ?
C8 O1 C7 C6 -179.6(8) . . . . ?
C8 C9 C10 C11 -179.2(7) . . . . ?
C8 C9 C20 C19 -178.9(7) . . . . ?
C9 C10 C11 C12 -1.7(11) . . . . ?
C10 C9 C20 C19 -0.1(11) . . . . ?
C10 C11 C12 C13 -176.7(8) . . . . ?
C10 C11 C12 C19 -0.6(11) . . . . ?
C11 C12 C13 C14 -3.7(16) . . . . ?
C11 C12 C13 C18 175.1(9) . . . . ?
C11 C12 C19 N3 -176.3(7) . . . . ?
C11 C12 C19 C20 2.7(12) . . . . ?
C12 C13 C14 C15 179.2(9) . . . . ?
C12 C13 C18 N3 1.4(9) . . . . ?
C12 C13 C18 C17 -179.3(9) . . . . ?
C12 C19 C20 C9 -2.2(12) . . . . ?
C13 C12 C19 N3 0.7(9) . . . . ?
C13 C12 C19 C20 179.6(8) . . . . ?
C13 C14 C15 C16 -0.1(14) . . . . ?
C14 C13 C18 N3 -179.6(7) . . . . ?
C14 C13 C18 C17 -0.3(13) . . . . ?
C14 C15 C16 C17 -0.6(15) . . . . ?
C15 C16 C17 C18 0.8(15) . . . . ?
C16 C17 C18 N3 178.9(9) . . . . ?
C16 C17 C18 C13 -0.3(14) . . . . ?
C18 N3 C19 C12 0.2(9) . . . . ?
C18 N3 C19 C20 -178.8(8) . . . . ?
C18 N3 C21 C22 95.8(12) . . . . ?
C18 C13 C14 C15 0.5(13) . . . . ?
C19 N3 C18 C13 -1.0(10) . . . . ?
C19 N3 C18 C17 179.7(9) . . . . ?
C19 N3 C21 C22 -69.3(12) . . . . ?
C19 C12 C13 C14 180.0(9) . . . . ?
C19 C12 C13 C18 -1.2(9) . . . . ?
C20 C9 C10 C11 2.1(11) . . . . ?
C21 N3 C18 C13 -168.0(8) . . . . ?
C21 N3 C18 C17 12.7(15) . . . . ?
C21 N3 C19 C12 168.0(8) . . . . ?
C21 N3 C19 C20 -10.9(14) . . . . ?
C21 C22 C23 C24 -179.6(9) . . . . ?
C22 C23 C24 C25 -178.0(9) . . . . ?
C23 C24 C25 C26 180.0(9) . . . . ?
C27 C28 C29 F2 179.0(9) . . . . ?
C27 C28 C29 C30 -0.9(17) . . . . ?
C27 C32 C33 O2 -179.0(9) . . . . ?
C27 C32 C33 N4 -1.0(13) . . . . ?
C28 C27 C32 C31 -2.5(16) . . . . ?
C28 C27 C32 C33 177.6(9) . . . . ?
C28 C29 C30 C31 1.4(18) . . . . ?
C29 C30 C31 C32 -2.4(17) . . . . ?
C30 C31 C32 C27 3.0(16) . . . . ?
C30 C31 C32 C33 -177.0(10) . . . . ?
C31 C32 C33 O2 1.0(17) . . . . ?
C31 C32 C33 N4 179.1(10) . . . . ?
C32 C27 C28 C29 1.3(15) . . . . ?
C33 O2 C34 N5 1.1(10) . . . . ?
C33 O2 C34 C35 -178.3(8) . . . . ?
C33 N4 N5 C34 1.3(10) . . . . ?
C34 O2 C33 N4 -0.2(10) . . . . ?
C34 O2 C33 C32 177.9(10) . . . . ?
C34 C35 C36 C37 172.6(9) . . . . ?
C34 C35 C46 C45 -173.0(8) . . . . ?
C35 C36 C37 C38 -2.7(15) . . . . ?
C36 C35 C46 C45 -0.5(14) . . . . ?
C36 C37 C38 C39 -179.2(11) . . . . ?
C36 C37 C38 C45 5.0(14) . . . . ?
C37 C38 C39 C40 3(2) . . . . ?
C37 C38 C39 C44 -176.3(11) . . . . ?
C37 C38 C45 N6 177.4(8) . . . . ?
C37 C38 C45 C46 -5.1(14) . . . . ?
C38 C39 C40 C41 -179.7(12) . . . . ?
C38 C39 C44 N6 -0.3(12) . . . . ?
C38 C39 C44 C43 179.4(10) . . . . ?
C38 C45 C46 C35 2.8(14) . . . . ?
C39 C38 C45 N6 0.4(11) . . . . ?
C39 C38 C45 C46 178.0(9) . . . . ?
C39 C40 C41 C42 1(2) . . . . ?
C40 C39 C44 N6 -179.4(9) . . . . ?
C40 C39 C44 C43 0.3(17) . . . . ?
C40 C41 C42 C43 0(2) . . . . ?
C41 C42 C43 C44 0(2) . . . . ?
C42 C43 C44 N6 179.9(11) . . . . ?
C42 C43 C44 C39 0.2(18) . . . . ?
C44 N6 C45 C38 -0.6(11) . . . . ?
C44 N6 C45 C46 -177.9(10) . . . . ?
C44 N6 C47 C48 101.6(12) . . . . ?
C44 C39 C40 C41 -0.9(17) . . . . ?
C45 N6 C44 C39 0.6(12) . . . . ?
C45 N6 C44 C43 -179.1(11) . . . . ?
C45 N6 C47 C48 -86.6(12) . . . . ?
C45 C38 C39 C40 178.8(11) . . . . ?
C45 C38 C39 C44 -0.1(11) . . . . ?
C46 C35 C36 C37 0.4(15) . . . . ?
C47 N6 C44 C39 173.5(10) . . . . ?
C47 N6 C44 C43 -6.2(18) . . . . ?
C47 N6 C45 C38 -173.8(9) . . . . ?
C47 N6 C45 C46 9.0(17) . . . . ?
C47 C48 C49 C50 174.8(9) . . . . ?
C48 C49 C50 C51 -176.6(11) . . . . ?
C49 C50 C51 C52 178.6(11) . . . . ?
C53 N7 C57 C56 -1.2(13) . . . . ?
C53 N7 C57 C58 176.4(8) . . . . ?
C53 C54 C55 C56 -1.7(15) . . . . ?
C54 C55 C56 C57 0.8(15) . . . . ?
C55 C56 C57 N7 0.6(14) . . . . ?
C55 C56 C57 C58 -176.7(9) . . . . ?
C56 C57 C58 O3 178.2(9) . . . . ?
C56 C57 C58 O4 1.1(14) . . . . ?
C57 N7 C53 C54 0.3(13) . . . . ?
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 -0.500 0.000 0.500 1015.3 265.4 ?
