#------------------------------------------------------------------------------
#$Date: 2023-10-07 02:03:24 +0300 (Sat, 07 Oct 2023) $
#$Revision: 286835 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/41/7714136.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_7714136
loop_
_publ_author_name
'Tatarin, Sergei V.'
'Meshcheriakova, Elizaveta A.'
'Kozyukhin, Sergey'
'Emets, Victor'
'Bezzubov, Stanislav'
_publ_section_title
;
 Rational design of efficient photosensitizers based on cyclometalated
 iridium(III) complexes with 2-arylbenzimidazole and aromatic 1,3-diketone
 ligands
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02789A
_journal_year                    2023
_chemical_formula_moiety         '2(C29.5 H22.5 Ir0.5 N2 O4)'
_chemical_formula_sum            'C59 H45 Ir N4 O8'
_chemical_formula_weight         1130.19
_space_group_crystal_system      orthorhombic
_space_group_IT_number           30
_space_group_name_Hall           'P 2 -2bc'
_space_group_name_H-M_alt        'P n c 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-08-27
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-08-27 deposited with the CCDC.	2023-10-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   29.2455(14)
_cell_length_b                   13.7868(7)
_cell_length_c                   12.7980(6)
_cell_measurement_reflns_used    9713
_cell_measurement_temperature    200.0
_cell_measurement_theta_max      30.25
_cell_measurement_theta_min      2.28
_cell_volume                     5160.2(4)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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      200.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_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  0.0463
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            82138
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.048
_diffrn_reflns_theta_max         25.048
_diffrn_reflns_theta_min         1.633
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_target            Mo
_diffrn_source_type              'fine-focus sealed X-ray tube'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.647
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6074
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1216 before and 0.0646 after correction.
The Ratio of minimum to maximum transmission is 0.8141.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_description       plate
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.690
_refine_diff_density_min         -0.822
_refine_diff_density_rms         0.091
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.40(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     643
_refine_ls_number_reflns         9157
_refine_ls_number_restraints     200
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0308
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0345P)²+12.8026P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0747
_refine_ls_wR_factor_ref         0.0881
_reflns_Friedel_coverage         0.903
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                6649
_reflns_number_total             9157
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02789a2.cif
_cod_data_source_block           mo_me2_200k_0m
_cod_database_code               7714136
_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   0.857
_shelx_estimated_absorpt_t_min   0.581
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.60(3)
 0.40(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 N2-C9 \\sim N2-C36
 with sigma of 0.02
 N4-C37 \\sim N4-C41
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
C9 \\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C36 \\sim C35 \\sim
C34 \\sim C38 \\sim C39 \\sim C40: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
Uanis(C30) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O3) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C024) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C41) = Uanis(C31) = Uanis(C33) = Uanis(C43) = Uanis(C32) = Uanis(C1A) =
Uanis(C42) = Uanis(C37) = Uanis(C1C) = Uanis(C1E) = Uanis(C1B) = Uanis(C1D)
5. Others
 Fixed Sof: C9(0.6) C10(0.6) H10(0.6) C11(0.6) H11(0.6) C12(0.6) H12(0.6)
 C13(0.6) H13(0.6) C14(0.6) H14(0.6) C41(0.5) C31(0.5) H31(0.5) C33(0.5)
 H33(0.5) C43(0.5) H43(0.5) C32(0.5) H32(0.5) C1A(0.5) H1A(0.5) C42(0.5)
 H42(0.5) C37(0.5) C1C(0.5) H1C(0.5) C1E(0.5) H1E(0.5) C1B(0.5) H1B(0.5)
 C1D(0.5) H1D(0.5) C36(0.4) C35(0.4) H35(0.4) C34(0.4) H34(0.4) C38(0.4)
 H38(0.4) C39(0.4) H39(0.4) C40(0.4) H40(0.4)
 Fixed U11: C01M(0.03274)
 Fixed U12: C01M(-0.00436)
 Fixed U13: C01M(0.00061)
 Fixed U22: C01M(0.0413)
 Fixed U23: C01M(-0.00306)
 Fixed U33: C01M(0.04499)
 Fixed X: Ir2(0)
 Fixed Y: Ir2(0.5)
 Fixed Z: Ir2(0.43135)
6.a Aromatic/amide H refined with riding coordinates:
 C006(H006), C6(H6), C18(H18), C16(H16), C28(H28), C3(H3), C00M(H00M),
 C24(H24), C17(H17), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C31(H31),
  C33(H33), C43(H43), C32(H32), C1A(H1A), C00W(H00W), C19(H19), C25(H25),
 C016(H016), C26(H26), C42(H42), C1C(H1C), C1E(H1E), C1B(H1B), C1D(H1D),
 C01B(H01B), C01C(H01C), C01O(H01O), C01R(H01R), C01T(H01T), C01U(H01U),
 C01X(H01X), C2(H2), C01Z(H01Z), C22(H22), C35(H35), C34(H34), C38(H38),
 C39(H39), C40(H40)
6.b Fitted hexagon refined as free rotating group:
 C9(C10,C11,C12,C13,C14), C41(C31,C33,C43,C32,C1A), C42(C37,C1C,C1E,C1B,C1D),
 C36(C35,C34,C38,C39,C40)
6.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C30(H30A,H30B,H30C), C021(H02A,H02B,H02C), C024(H02D,H02E,
 H02F)
;
_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'
'x, -y+1/2, z+1/2'
'-x, 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 0.500000 0.500000 0.56924(5) 0.0462(2) Uani 1 2 d S T P . .
Ir2 Ir 0.000000 0.500000 0.431350 0.01979(11) Uani 1 2 d S T P . .
O2 O 0.5467(5) 0.4550(9) 0.6879(10) 0.047(3) Uani 1 1 d . . . . .
O1 O 0.3437(5) 0.5906(11) 0.2578(12) 0.069(3) Uani 1 1 d . . . . .
C006 C 0.000000 0.500000 0.1769(14) 0.047(5) Uani 1 2 d S T P . .
H006 H 0.000001 0.500004 0.102673 0.057 Uiso 1 2 calc R U P . .
N1 N 0.4646(4) 0.3731(8) 0.5558(12) 0.040(3) Uani 1 1 d . . . . .
N2 N 0.4113(4) 0.2860(9) 0.4738(10) 0.047(3) Uani 1 1 d D . . . .
O4 O 0.7368(4) 0.4059(9) 0.9180(16) 0.086(4) Uani 1 1 d . . . . .
C23 C 0.5775(6) 0.4284(11) 0.8551(13) 0.050(4) Uani 1 1 d . . . . .
C1 C 0.4538(7) 0.5370(14) 0.4644(14) 0.048(5) Uani 1 1 d . . . . .
C6 C 0.3867(5) 0.4815(10) 0.3618(14) 0.052(4) Uani 1 1 d . . . . .
H6 H 0.367091 0.429453 0.342900 0.062 Uiso 1 1 calc R U . . .
O6 O -0.0473(4) 0.5448(7) 0.3092(9) 0.027(3) Uani 1 1 d . . . . .
C8 C 0.4312(6) 0.3749(13) 0.4844(13) 0.048(4) Uani 1 1 d . . . . .
C18 C 0.4863(5) 0.1415(12) 0.6942(14) 0.058(5) Uani 1 1 d . . . . .
H18 H 0.504801 0.111616 0.745968 0.070 Uiso 1 1 calc R U . . .
C20 C 0.4670(5) 0.2788(10) 0.5954(11) 0.043(4) Uani 1 1 d . . . . .
C16 C 0.4257(5) 0.1274(11) 0.5677(18) 0.050(4) Uani 1 1 d . . . . .
H16 H 0.403318 0.090327 0.531604 0.060 Uiso 1 1 calc R U . . .
C4 C 0.3788(7) 0.5757(15) 0.3212(14) 0.051(5) Uani 1 1 d . . . . .
C28 C 0.6208(7) 0.4340(14) 0.8209(16) 0.053(5) Uani 1 1 d . . . . .
H28 H 0.626410 0.454862 0.751385 0.064 Uiso 1 1 calc R U . . .
C3 C 0.4074(6) 0.6514(12) 0.3562(14) 0.053(4) Uani 1 1 d . . . . .
H3 H 0.401896 0.716341 0.334662 0.064 Uiso 1 1 calc R U . . .
C27 C 0.6578(8) 0.4099(15) 0.8848(19) 0.054(3) Uani 1 1 d . . . . .
C00M C 0.0547(5) 0.3683(9) 0.5769(15) 0.035(3) Uani 1 1 d . . . . .
H00M H 0.034828 0.316591 0.558187 0.042 Uiso 1 1 calc R U . . .
C15 C 0.4334(5) 0.2223(10) 0.5463(12) 0.051(4) Uani 1 1 d . . . . .
C24 C 0.5681(6) 0.3944(12) 0.9599(11) 0.051(4) Uani 1 1 d . . . . .
H24 H 0.537667 0.390420 0.985463 0.061 Uiso 1 1 calc R U . . .
O7 O -0.2136(5) 0.5589(13) 0.2430(15) 0.099(5) Uani 1 1 d . . . . .
N3 N 0.0355(3) 0.6277(6) 0.4453(11) 0.025(2) Uani 1 1 d . . . . .
C17 C 0.4530(6) 0.0878(11) 0.6468(15) 0.054(5) Uani 1 1 d . . . . .
H17 H 0.448382 0.022405 0.667739 0.064 Uiso 1 1 calc R U . . .
C9 C 0.3774(5) 0.2536(12) 0.4018(11) 0.045(3) Uani 0.6 1 d DG U P A 1
C10 C 0.3923(4) 0.1984(13) 0.3176(13) 0.049(4) Uani 0.6 1 d G U P A 1
H10 H 0.423794 0.182901 0.310620 0.059 Uiso 0.6 1 calc R U P A 1
C11 C 0.3611(6) 0.1658(12) 0.2436(11) 0.057(4) Uani 0.6 1 d G U P A 1
H11 H 0.371273 0.128040 0.185987 0.068 Uiso 0.6 1 calc R U P A 1
C12 C 0.3150(5) 0.1884(13) 0.2538(11) 0.061(4) Uani 0.6 1 d G U P A 1
H12 H 0.293668 0.166151 0.203177 0.073 Uiso 0.6 1 calc R U P A 1
C13 C 0.3001(4) 0.2437(13) 0.3380(12) 0.059(4) Uani 0.6 1 d G U P A 1
H13 H 0.268584 0.259123 0.344999 0.071 Uiso 0.6 1 calc R U P A 1
C14 C 0.3313(5) 0.2762(11) 0.4121(10) 0.052(4) Uani 0.6 1 d G U P A 1
H14 H 0.321104 0.313985 0.469634 0.063 Uiso 0.6 1 calc R U P A 1
C41 C 0.1220(6) 0.7444(17) 0.5994(17) 0.0442(17) Uani 0.5 1 d DG . P B 2
C31 C 0.1133(4) 0.7948(19) 0.6914(19) 0.0442(17) Uani 0.5 1 d G . P B 2
H31 H 0.082724 0.808535 0.711325 0.053 Uiso 0.5 1 calc R U P B 2
C33 C 0.1494(6) 0.8250(15) 0.7541(14) 0.0442(17) Uani 0.5 1 d G . P B 2
H33 H 0.143456 0.859385 0.817012 0.053 Uiso 0.5 1 calc R U P B 2
C43 C 0.1942(5) 0.8049(12) 0.7249(13) 0.0442(17) Uani 0.5 1 d G . P B 2
H43 H 0.218849 0.825507 0.767855 0.053 Uiso 0.5 1 calc R U P B 2
C32 C 0.2029(5) 0.7545(12) 0.6330(14) 0.0442(17) Uani 0.5 1 d G . P B 2
H32 H 0.233511 0.740778 0.613010 0.053 Uiso 0.5 1 calc R U P B 2
C1A C 0.1668(7) 0.7243(13) 0.5702(13) 0.0442(17) Uani 0.5 1 d G . P B 2
H1A H 0.172780 0.689926 0.507322 0.053 Uiso 0.5 1 calc R U P B 2
C00W C -0.1487(6) 0.6247(11) 0.0107(12) 0.044(4) Uani 1 1 d . . . . .
H00W H -0.173361 0.635915 -0.036012 0.053 Uiso 1 1 calc R U . . .
C00X C -0.0393(4) 0.5383(8) 0.2147(11) 0.026(3) Uani 1 1 d . . . . .
C00Y C 0.0783(4) 0.5356(8) 0.5698(13) 0.024(2) Uani 1 1 d . . . . .
N4 N 0.0877(3) 0.7165(6) 0.5250(9) 0.030(2) Uani 1 1 d D . . . .
C29 C 0.7038(7) 0.4176(14) 0.8401(17) 0.063(5) Uani 1 1 d . . . . .
C19 C 0.4941(5) 0.2381(19) 0.670(2) 0.050(5) Uani 1 1 d . . . . .
H19 H 0.517507 0.274246 0.703497 0.060 Uiso 1 1 calc R U . . .
C25 C 0.6038(6) 0.3686(13) 1.0201(15) 0.060(4) Uani 1 1 d . . . . .
H25 H 0.598532 0.346919 1.089546 0.072 Uiso 1 1 calc R U . . .
C7 C 0.4234(5) 0.4651(9) 0.4297(19) 0.048(3) Uani 1 1 d . . . . .
O8 O -0.2356(4) 0.5918(10) 0.0812(13) 0.078(4) Uani 1 1 d . . . . .
C21 C 0.5387(5) 0.4635(10) 0.7861(13) 0.045(4) Uani 1 1 d . . . . .
C016 C 0.0043(5) 0.7619(13) 0.3279(13) 0.031(3) Uani 1 1 d . . . . .
H016 H -0.019518 0.725936 0.295731 0.037 Uiso 1 1 calc R U . . .
O5 O 0.1584(5) 0.4122(8) 0.7417(11) 0.047(3) Uani 1 1 d . . . . .
C26 C 0.6492(7) 0.3734(13) 0.9817(18) 0.065(5) Uani 1 1 d . . . . .
H26 H 0.673744 0.350909 1.023800 0.078 Uiso 1 1 calc R U . . .
C42 C 0.1690(7) 0.7542(13) 0.5715(12) 0.0442(17) Uani 0.5 1 d G . P B 1
H42 H 0.180210 0.729267 0.507291 0.053 Uiso 0.5 1 calc R U P B 1
C37 C 0.1226(6) 0.7484(17) 0.5945(17) 0.0442(17) Uani 0.5 1 d DG . P B 1
C1C C 0.1061(5) 0.7849(19) 0.6885(19) 0.0442(17) Uani 0.5 1 d G . P B 1
H1C H 0.074454 0.780850 0.704268 0.053 Uiso 0.5 1 calc R U P B 1
C1E C 0.1361(6) 0.8272(15) 0.7595(14) 0.0442(17) Uani 0.5 1 d G . P B 1
H1E H 0.124812 0.852181 0.823780 0.053 Uiso 0.5 1 calc R U P B 1
C1B C 0.1824(5) 0.8331(12) 0.7365(13) 0.0442(17) Uani 0.5 1 d G . P B 1
H1B H 0.202870 0.862056 0.785048 0.053 Uiso 0.5 1 calc R U P B 1
C1D C 0.1989(5) 0.7966(12) 0.6425(14) 0.0442(17) Uani 0.5 1 d G . P B 1
H1D H 0.230569 0.800600 0.626805 0.053 Uiso 0.5 1 calc R U P B 1
C01A C -0.2063(6) 0.5791(12) 0.1519(19) 0.063(5) Uani 1 1 d . . . . .
C01B C 0.0913(5) 0.3507(9) 0.6434(12) 0.037(3) Uani 1 1 d . . . . .
H01B H 0.096164 0.287271 0.670067 0.044 Uiso 1 1 calc R U . . .
C01C C 0.0467(5) 0.9124(9) 0.3546(12) 0.039(4) Uani 1 1 d . . . . .
H01C H 0.050269 0.978893 0.336965 0.047 Uiso 1 1 calc R U . . .
C5 C 0.3238(8) 0.6750(17) 0.257(2) 0.128(10) Uani 1 1 d . . . . .
H5A H 0.294166 0.669820 0.221611 0.192 Uiso 1 1 calc R U . . .
H5B H 0.343112 0.721688 0.219612 0.192 Uiso 1 1 calc R U . . .
H5C H 0.319139 0.697225 0.328886 0.192 Uiso 1 1 calc R U . . .
O3 O 0.7147(5) 0.4302(17) 0.7538(17) 0.116(6) Uani 1 1 d . U . . .
C01G C 0.0663(4) 0.7758(7) 0.4556(8) 0.026(3) Uani 1 1 d . . . . .
C01H C 0.0335(4) 0.7201(7) 0.4060(8) 0.027(3) Uani 1 1 d . . . . .
C01I C 0.0682(4) 0.6265(8) 0.5170(11) 0.027(3) Uani 1 1 d . . . . .
C30 C 0.7832(8) 0.423(2) 0.866(2) 0.118(9) Uani 1 1 d . U . . .
H30A H 0.778810 0.452053 0.797487 0.176 Uiso 1 1 calc R U . . .
H30B H 0.799107 0.360409 0.858629 0.176 Uiso 1 1 calc R U . . .
H30C H 0.801631 0.466046 0.910134 0.176 Uiso 1 1 calc R U . . .
C01L C 0.1203(7) 0.4241(13) 0.6709(13) 0.035(4) Uani 1 1 d . . . . .
C01M C -0.1571(7) 0.5939(14) 0.1132(16) 0.040 Uani 1 1 d . . . . .
C01O C -0.1048(6) 0.6384(11) -0.0213(12) 0.048(4) Uani 1 1 d . . . . .
H01O H -0.098511 0.666839 -0.087391 0.058 Uiso 1 1 calc R U . . .
C01P C -0.0765(4) 0.5729(8) 0.1421(10) 0.026(3) Uani 1 1 d . . . . .
C01R C -0.1221(7) 0.5682(12) 0.1770(13) 0.033(4) Uani 1 1 d . . . . .
H01R H -0.128421 0.546873 0.246083 0.039 Uiso 1 1 calc R U . . .
C01S C 0.0468(6) 0.4615(12) 0.5370(11) 0.020(3) Uani 1 1 d . . . . .
C01T C 0.1140(4) 0.5160(8) 0.6385(10) 0.031(3) Uani 1 1 d . . . . .
H01T H 0.133522 0.566534 0.661982 0.037 Uiso 1 1 calc R U . . .
C01U C -0.0683(5) 0.6093(9) 0.0461(11) 0.036(3) Uani 1 1 d . . . . .
H01U H -0.037583 0.615849 0.022812 0.043 Uiso 1 1 calc R U . . .
C01X C 0.0129(4) 0.8568(8) 0.3026(11) 0.035(3) Uani 1 1 d . . . . .
H01X H -0.004344 0.886213 0.248346 0.042 Uiso 1 1 calc R U . . .
C2 C 0.4432(6) 0.6306(10) 0.4212(18) 0.048(4) Uani 1 1 d . . . . .
H2 H 0.462782 0.682847 0.439552 0.058 Uiso 1 1 calc R U . . .
C01Z C 0.0739(4) 0.8731(7) 0.4290(18) 0.037(3) Uani 1 1 d . . . . .
H01Z H 0.097317 0.909969 0.461855 0.044 Uiso 1 1 calc R U . . .
C021 C 0.1756(6) 0.3118(9) 0.7509(13) 0.060(4) Uani 1 1 d . . . . .
H02A H 0.180881 0.285052 0.681012 0.090 Uiso 1 1 calc R U . . .
H02B H 0.153042 0.271991 0.787742 0.090 Uiso 1 1 calc R U . . .
H02C H 0.204423 0.311860 0.790137 0.090 Uiso 1 1 calc R U . . .
C024 C -0.2836(6) 0.5777(16) 0.106(2) 0.087(6) Uani 1 1 d . U . . .
H02D H -0.300819 0.565402 0.042050 0.130 Uiso 1 1 calc R U . . .
H02E H -0.295525 0.636081 0.140501 0.130 Uiso 1 1 calc R U . . .
H02F H -0.286774 0.522141 0.153559 0.130 Uiso 1 1 calc R U . . .
C22 C 0.500000 0.500000 0.8411(11) 0.024(3) Uani 1 2 d S T P . .
H22 H 0.500000 0.500002 0.915326 0.029 Uiso 1 2 calc R U P . .
C36 C 0.3767(6) 0.2439(18) 0.4083(17) 0.048(4) Uani 0.4 1 d DG U P A 2
C35 C 0.3856(6) 0.2242(18) 0.3038(18) 0.050(4) Uani 0.4 1 d G U P A 2
H35 H 0.415332 0.234895 0.276093 0.060 Uiso 0.4 1 calc R U P A 2
C34 C 0.3510(8) 0.1890(18) 0.2397(14) 0.056(4) Uani 0.4 1 d G U P A 2
H34 H 0.357100 0.175610 0.168184 0.068 Uiso 0.4 1 calc R U P A 2
C38 C 0.3075(7) 0.1734(18) 0.2801(16) 0.059(4) Uani 0.4 1 d G U P A 2
H38 H 0.283890 0.149364 0.236320 0.070 Uiso 0.4 1 calc R U P A 2
C39 C 0.2986(6) 0.1931(17) 0.3847(16) 0.059(4) Uani 0.4 1 d G U P A 2
H39 H 0.268911 0.182401 0.412367 0.070 Uiso 0.4 1 calc R U P A 2
C40 C 0.3332(7) 0.2283(17) 0.4488(13) 0.052(4) Uani 0.4 1 d G U P A 2
H40 H 0.327142 0.241686 0.520278 0.062 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'
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'
Ir Ir -1.4442 7.9887 '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
O2 Ir1 O2 89.3(7) . 2_665 ?
N1 Ir1 O2 89.1(5) 2_665 . ?
N1 Ir1 O2 97.8(5) . . ?
N1 Ir1 O2 97.8(5) 2_665 2_665 ?
N1 Ir1 O2 89.1(5) . 2_665 ?
N1 Ir1 N1 170.3(9) 2_665 . ?
C1 Ir1 O2 88.3(5) . 2_665 ?
C1 Ir1 O2 88.3(5) 2_665 . ?
C1 Ir1 O2 176.4(8) . . ?
C1 Ir1 O2 176.4(8) 2_665 2_665 ?
C1 Ir1 N1 93.9(7) . 2_665 ?
C1 Ir1 N1 79.4(7) . . ?
C1 Ir1 N1 93.9(7) 2_665 . ?
C1 Ir1 N1 79.4(7) 2_665 2_665 ?
C1 Ir1 C1 94.2(11) 2_665 . ?
O6 Ir2 O6 88.2(6) 2_565 . ?
N3 Ir2 O6 89.1(4) . 2_565 ?
N3 Ir2 O6 89.1(4) 2_565 . ?
N3 Ir2 O6 98.1(4) . . ?
N3 Ir2 O6 98.1(4) 2_565 2_565 ?
N3 Ir2 N3 170.0(8) . 2_565 ?
C01S Ir2 O6 88.6(4) . 2_565 ?
C01S Ir2 O6 176.1(7) . . ?
C01S Ir2 O6 176.1(7) 2_565 2_565 ?
C01S Ir2 O6 88.6(4) 2_565 . ?
C01S Ir2 N3 79.7(6) 2_565 2_565 ?
C01S Ir2 N3 79.7(6) . . ?
C01S Ir2 N3 93.5(6) . 2_565 ?
C01S Ir2 N3 93.5(6) 2_565 . ?
C01S Ir2 C01S 94.8(9) . 2_565 ?
C21 O2 Ir1 123.7(11) . . ?
C5 O1 C4 119.4(17) . . ?
C00X C006 H006 110.9 2_565 . ?
C00X C006 H006 110.9 . . ?
C00X C006 C00X 138.1(18) 2_565 . ?
C8 N1 Ir1 114.4(11) . . ?
C8 N1 C20 107.6(13) . . ?
C20 N1 Ir1 137.9(10) . . ?
C8 N2 C15 107.1(12) . . ?
C8 N2 C9 130.0(13) . . ?
C8 N2 C36 136.2(15) . . ?
C15 N2 C36 116.6(14) . . ?
C9 N2 C15 122.7(12) . . ?
C29 O4 C30 106.7(18) . . ?
C28 C23 C24 120.0(18) . . ?
C28 C23 C21 119.9(16) . . ?
C24 C23 C21 120.0(16) . . ?
C7 C1 Ir1 117.8(14) . . ?
C7 C1 C2 112.0(18) . . ?
C2 C1 Ir1 130.0(15) . . ?
C4 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C7 C6 C4 120.0(15) . . ?
C00X O6 Ir2 124.2(10) . . ?
N1 C8 N2 111.3(14) . . ?
N1 C8 C7 117.5(15) . . ?
N2 C8 C7 131.1(15) . . ?
C17 C18 H18 118.7 . . ?
C17 C18 C19 122.6(18) . . ?
C19 C18 H18 118.7 . . ?
N1 C20 C15 108.6(13) . . ?
C19 C20 N1 131.9(15) . . ?
C19 C20 C15 119.5(15) . . ?
C15 C16 H16 122.3 . . ?
C15 C16 C17 115.3(15) . . ?
C17 C16 H16 122.3 . . ?
O1 C4 C6 119.5(18) . . ?
O1 C4 C3 122.6(18) . . ?
C3 C4 C6 117.8(17) . . ?
C23 C28 H28 119.1 . . ?
C23 C28 C27 121.9(19) . . ?
C27 C28 H28 119.1 . . ?
C4 C3 H3 120.3 . . ?
C2 C3 C4 119.4(16) . . ?
C2 C3 H3 120.3 . . ?
C28 C27 C29 117.8(19) . . ?
C26 C27 C28 118(2) . . ?
C26 C27 C29 124(2) . . ?
C01B C00M H00M 119.7 . . ?
C01B C00M C01S 120.6(13) . . ?
C01S C00M H00M 119.7 . . ?
C20 C15 N2 105.4(12) . . ?
C16 C15 N2 130.4(15) . . ?
C16 C15 C20 124.2(15) . . ?
C23 C24 H24 121.0 . . ?
C25 C24 C23 118.0(17) . . ?
C25 C24 H24 121.0 . . ?
C01H N3 Ir2 138.1(9) . . ?
C01I N3 Ir2 114.5(8) . . ?
C01I N3 C01H 107.2(10) . . ?
C18 C17 C16 121.1(15) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C10 C9 N2 117.1(12) . . ?
C10 C9 C14 120.0 . . ?
C14 C9 N2 122.9(12) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13 120.0 . . ?
C9 C14 H14 120.0 . . ?
C13 C14 C9 120.0 . . ?
C13 C14 H14 120.0 . . ?
C31 C41 C1A 120.0 . . ?
C31 C41 N4 124.5(15) . . ?
C1A C41 N4 115.3(15) . . ?
C41 C31 H31 120.0 . . ?
C33 C31 C41 120.0 . . ?
C33 C31 H31 120.0 . . ?
C31 C33 H33 120.0 . . ?
C31 C33 C43 120.0 . . ?
C43 C33 H33 120.0 . . ?
C33 C43 H43 120.0 . . ?
C32 C43 C33 120.0 . . ?
C32 C43 H43 120.0 . . ?
C43 C32 H32 120.0 . . ?
C43 C32 C1A 120.0 . . ?
C1A C32 H32 120.0 . . ?
C41 C1A H1A 120.0 . . ?
C32 C1A C41 120.0 . . ?
C32 C1A H1A 120.0 . . ?
C01M C00W H00W 120.3 . . ?
C01O C00W H00W 120.3 . . ?
C01O C00W C01M 119.4(16) . . ?
C006 C00X C01P 121.0(12) . . ?
O6 C00X C006 122.6(14) . . ?
O6 C00X C01P 116.3(12) . . ?
C01S C00Y C01I 110.3(12) . . ?
C01T C00Y C01I 127.8(11) . . ?
C01T C00Y C01S 121.8(11) . . ?
C01G N4 C41 126.4(13) . . ?
C01G N4 C37 123.5(13) . . ?
C01G N4 C01I 107.7(10) . . ?
C01I N4 C41 125.7(14) . . ?
C01I N4 C37 128.7(14) . . ?
O4 C29 C27 110.2(18) . . ?
O3 C29 O4 120(2) . . ?
O3 C29 C27 129(2) . . ?
C18 C19 H19 121.4 . . ?
C20 C19 C18 117.2(17) . . ?
C20 C19 H19 121.4 . . ?
C24 C25 H25 119.5 . . ?
C24 C25 C26 121.1(17) . . ?
C26 C25 H25 119.5 . . ?
C1 C7 C8 110.7(17) . . ?
C6 C7 C1 124.6(15) . . ?
C6 C7 C8 124.2(14) . . ?
C01A O8 C024 118.6(18) . . ?
O2 C21 C23 113.9(14) . . ?
O2 C21 C22 131.2(14) . . ?
C22 C21 C23 114.8(14) . . ?
C01H C016 H016 122.0 . . ?
C01X C016 H016 122.0 . . ?
C01X C016 C01H 116.0(12) . . ?
C01L O5 C021 114.8(13) . . ?
C27 C26 C25 121(2) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C37 C42 H42 120.0 . . ?
C37 C42 C1D 120.0 . . ?
C1D C42 H42 120.0 . . ?
C42 C37 N4 125.8(15) . . ?
C1C C37 N4 113.9(15) . . ?
C1C C37 C42 120.0 . . ?
C37 C1C H1C 120.0 . . ?
C1E C1C C37 120.0 . . ?
C1E C1C H1C 120.0 . . ?
C1C C1E H1E 120.0 . . ?
C1C C1E C1B 120.0 . . ?
C1B C1E H1E 120.0 . . ?
C1E C1B H1B 120.0 . . ?
C1E C1B C1D 120.0 . . ?
C1D C1B H1B 120.0 . . ?
C42 C1D H1D 120.0 . . ?
C1B C1D C42 120.0 . . ?
C1B C1D H1D 120.0 . . ?
O7 C01A O8 126.9(19) . . ?
O7 C01A C01M 120.4(19) . . ?
O8 C01A C01M 113(2) . . ?
C00M C01B H01B 119.8 . . ?
C01L C01B C00M 120.5(13) . . ?
C01L C01B H01B 119.8 . . ?
C01X C01C H01C 119.2 . . ?
C01Z C01C H01C 119.2 . . ?
C01Z C01C C01X 121.6(11) . . ?
O1 C5 H5A 109.5 . . ?
O1 C5 H5B 109.5 . . ?
O1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N4 C01G C01H 106.6(9) . . ?
N4 C01G C01Z 131.4(11) . . ?
C01H C01G C01Z 122.0(12) . . ?
N3 C01H C016 130.8(12) . . ?
N3 C01H C01G 108.6(10) . . ?
C01G C01H C016 120.6(11) . . ?
N3 C01I C00Y 118.6(11) . . ?
N3 C01I N4 110.0(11) . . ?
N4 C01I C00Y 131.4(12) . . ?
O4 C30 H30A 109.5 . . ?
O4 C30 H30B 109.5 . . ?
O4 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C01B C01L O5 123.8(15) . . ?
C01T C01L O5 113.9(15) . . ?
C01T C01L C01B 122.2(16) . . ?
C00W C01M C01A 120.6(19) . . ?
C01R C01M C00W 120.6(18) . . ?
C01R C01M C01A 118.6(17) . . ?
C00W C01O H01O 120.5 . . ?
C00W C01O C01U 118.9(14) . . ?
C01U C01O H01O 120.5 . . ?
C01R C01P C00X 118.3(12) . . ?
C01U C01P C00X 123.4(12) . . ?
C01U C01P C01R 118.3(14) . . ?
C01M C01R C01P 120.9(15) . . ?
C01M C01R H01R 119.6 . . ?
C01P C01R H01R 119.6 . . ?
C00M C01S Ir2 127.1(12) . . ?
C00M C01S C00Y 116.1(13) . . ?
C00Y C01S Ir2 116.6(10) . . ?
C00Y C01T H01T 120.6 . . ?
C01L C01T C00Y 118.7(13) . . ?
C01L C01T H01T 120.7 . . ?
C01O C01U H01U 119.3 . . ?
C01P C01U C01O 121.4(14) . . ?
C01P C01U H01U 119.3 . . ?
C016 C01X C01C 122.2(12) . . ?
C016 C01X H01X 118.9 . . ?
C01C C01X H01X 118.9 . . ?
C1 C2 H2 117.0 . . ?
C3 C2 C1 126.1(17) . . ?
C3 C2 H2 117.0 . . ?
C01C C01Z C01G 117.4(13) . . ?
C01C C01Z H01Z 121.3 . . ?
C01G C01Z H01Z 121.3 . . ?
O5 C021 H02A 109.5 . . ?
O5 C021 H02B 109.5 . . ?
O5 C021 H02C 109.5 . . ?
H02A C021 H02B 109.5 . . ?
H02A C021 H02C 109.5 . . ?
H02B C021 H02C 109.5 . . ?
O8 C024 H02D 109.5 . . ?
O8 C024 H02E 109.5 . . ?
O8 C024 H02F 109.5 . . ?
H02D C024 H02E 109.5 . . ?
H02D C024 H02F 109.5 . . ?
H02E C024 H02F 109.5 . . ?
C21 C22 C21 120.8(15) 2_665 . ?
C21 C22 H22 119.6 . . ?
C21 C22 H22 119.6 2_665 . ?
C35 C36 N2 120.6(16) . . ?
C35 C36 C40 120.0 . . ?
C40 C36 N2 119.3(16) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 C36 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C34 H34 120.0 . . ?
C38 C34 C35 120.0 . . ?
C38 C34 H34 120.0 . . ?
C34 C38 H38 120.0 . . ?
C34 C38 C39 120.0 . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 C38 120.0 . . ?
C40 C39 H39 120.0 . . ?
C36 C40 H40 120.0 . . ?
C39 C40 C36 120.0 . . ?
C39 C40 H40 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 O2 2.133(13) 2_665 ?
Ir1 O2 2.133(13) . ?
Ir1 N1 2.040(11) . ?
Ir1 N1 2.040(11) 2_665 ?
Ir1 C1 1.97(2) 2_665 ?
Ir1 C1 1.97(2) . ?
Ir2 O6 2.176(12) . ?
Ir2 O6 2.176(12) 2_565 ?
Ir2 N3 2.052(9) . ?
Ir2 N3 2.052(9) 2_565 ?
Ir2 C01S 1.996(14) 2_565 ?
Ir2 C01S 1.996(14) . ?
O2 C21 1.28(2) . ?
O1 C4 1.33(2) . ?
O1 C5 1.30(2) . ?
C006 H006 0.9500 . ?
C006 C00X 1.354(13) . ?
C006 C00X 1.353(13) 2_565 ?
N1 C8 1.34(2) . ?
N1 C20 1.397(18) . ?
N2 C8 1.36(2) . ?
N2 C15 1.432(17) . ?
N2 C9 1.425(16) . ?
N2 C36 1.436(19) . ?
O4 C29 1.40(2) . ?
O4 C30 1.53(3) . ?
C23 C28 1.34(3) . ?
C23 C24 1.45(2) . ?
C23 C21 1.52(2) . ?
C1 C7 1.41(3) . ?
C1 C2 1.44(2) . ?
C6 H6 0.9500 . ?
C6 C4 1.42(2) . ?
C6 C7 1.40(2) . ?
O6 C00X 1.236(17) . ?
C8 C7 1.44(2) . ?
C18 H18 0.9500 . ?
C18 C17 1.37(2) . ?
C18 C19 1.39(3) . ?
C20 C15 1.403(19) . ?
C20 C19 1.36(3) . ?
C16 H16 0.9500 . ?
C16 C15 1.36(2) . ?
C16 C17 1.40(3) . ?
C4 C3 1.41(3) . ?
C28 H28 0.9500 . ?
C28 C27 1.40(3) . ?
C3 H3 0.9500 . ?
C3 C2 1.37(2) . ?
C27 C29 1.47(3) . ?
C27 C26 1.36(3) . ?
C00M H00M 0.9500 . ?
C00M C01B 1.39(2) . ?
C00M C01S 1.40(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.35(2) . ?
O7 C01A 1.22(3) . ?
N3 C01H 1.371(14) . ?
N3 C01I 1.324(17) . ?
C17 H17 0.9500 . ?
C9 C10 1.3900 . ?
C9 C14 1.3900 . ?
C10 H10 0.9500 . ?
C10 C11 1.3900 . ?
C11 H11 0.9500 . ?
C11 C12 1.3900 . ?
C12 H12 0.9500 . ?
C12 C13 1.3900 . ?
C13 H13 0.9500 . ?
C13 C14 1.3900 . ?
C14 H14 0.9500 . ?
C41 C31 1.3900 . ?
C41 C1A 1.3900 . ?
C41 N4 1.437(15) . ?
C31 H31 0.9500 . ?
C31 C33 1.3900 . ?
C33 H33 0.9500 . ?
C33 C43 1.3900 . ?
C43 H43 0.9500 . ?
C43 C32 1.3900 . ?
C32 H32 0.9500 . ?
C32 C1A 1.3900 . ?
C1A H1A 0.9500 . ?
C00W H00W 0.9500 . ?
C00W C01M 1.40(2) . ?
C00W C01O 1.36(2) . ?
C00X C01P 1.508(18) . ?
C00Y C01I 1.454(17) . ?
C00Y C01S 1.44(2) . ?
C00Y C01T 1.391(18) . ?
N4 C37 1.424(15) . ?
N4 C01G 1.359(14) . ?
N4 C01I 1.369(15) . ?
C29 O3 1.16(3) . ?
C19 H19 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.42(3) . ?
O8 C01A 1.26(2) . ?
O8 C024 1.453(19) . ?
C21 C22 1.425(18) . ?
C016 H016 0.9500 . ?
C016 C01H 1.43(2) . ?
C016 C01X 1.37(2) . ?
O5 C01L 1.45(2) . ?
O5 C021 1.478(15) . ?
C26 H26 0.9500 . ?
C42 H42 0.9500 . ?
C42 C37 1.3900 . ?
C42 C1D 1.3900 . ?
C37 C1C 1.3900 . ?
C1C H1C 0.9500 . ?
C1C C1E 1.3900 . ?
C1E H1E 0.9500 . ?
C1E C1B 1.3900 . ?
C1B H1B 0.9500 . ?
C1B C1D 1.3900 . ?
C1D H1D 0.9500 . ?
C01A C01M 1.53(3) . ?
C01B H01B 0.9500 . ?
C01B C01L 1.37(2) . ?
C01C H01C 0.9500 . ?
C01C C01X 1.416(19) . ?
C01C C01Z 1.36(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C01G C01H 1.382(15) . ?
C01G C01Z 1.402(15) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C01L C01T 1.35(2) . ?
C01M C01R 1.36(3) . ?
C01O H01O 0.9500 . ?
C01O C01U 1.431(19) . ?
C01P C01R 1.41(2) . ?
C01P C01U 1.349(19) . ?
C01R H01R 0.9500 . ?
C01T H01T 0.9500 . ?
C01U H01U 0.9500 . ?
C01X H01X 0.9500 . ?
C2 H2 0.9500 . ?
C01Z H01Z 0.9500 . ?
C021 H02A 0.9800 . ?
C021 H02B 0.9800 . ?
C021 H02C 0.9800 . ?
C024 H02D 0.9800 . ?
C024 H02E 0.9800 . ?
C024 H02F 0.9800 . ?
C22 H22 0.9500 . ?
C36 C35 1.3900 . ?
C36 C40 1.3900 . ?
C35 H35 0.9500 . ?
C35 C34 1.3900 . ?
C34 H34 0.9500 . ?
C34 C38 1.3900 . ?
C38 H38 0.9500 . ?
C38 C39 1.3900 . ?
C39 H39 0.9500 . ?
C39 C40 1.3900 . ?
C40 H40 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 O2 C21 C23 -178.7(9) . . . . ?
Ir1 O2 C21 C22 1(2) . . . . ?
Ir1 N1 C8 N2 175.4(11) . . . . ?
Ir1 N1 C8 C7 -2.3(19) . . . . ?
Ir1 N1 C20 C15 -174.7(12) . . . . ?
Ir1 N1 C20 C19 7(3) . . . . ?
Ir1 C1 C7 C6 175.0(15) . . . . ?
Ir1 C1 C7 C8 3(2) . . . . ?
Ir1 C1 C2 C3 -173.0(16) . . . . ?
Ir2 O6 C00X C006 1.5(17) . . . . ?
Ir2 O6 C00X C01P 179.8(7) . . . . ?
Ir2 N3 C01H C016 -5(2) . . . . ?
Ir2 N3 C01H C01G 174.5(10) . . . . ?
Ir2 N3 C01I C00Y 5.7(16) . . . . ?
Ir2 N3 C01I N4 -176.0(8) . . . . ?
O2 C21 C22 C21 -0.7(13) . . . 2_665 ?
O1 C4 C3 C2 -179.7(18) . . . . ?
C006 C00X C01P C01R 150.3(12) . . . . ?
C006 C00X C01P C01U -30.7(16) . . . . ?
N1 C8 C7 C1 0(2) . . . . ?
N1 C8 C7 C6 -172.5(17) . . . . ?
N1 C20 C15 N2 1.2(16) . . . . ?
N1 C20 C15 C16 -178.7(16) . . . . ?
N1 C20 C19 C18 177.2(16) . . . . ?
N2 C8 C7 C1 -177.3(18) . . . . ?
N2 C8 C7 C6 10(3) . . . . ?
N2 C9 C10 C11 -179.0(14) . . . . ?
N2 C9 C14 C13 178.9(15) . . . . ?
N2 C36 C35 C34 -176(2) . . . . ?
N2 C36 C40 C39 176(2) . . . . ?
C23 C28 C27 C29 179.5(18) . . . . ?
C23 C28 C27 C26 5(3) . . . . ?
C23 C24 C25 C26 -1(3) . . . . ?
C23 C21 C22 C21 179.2(13) . . . 2_665 ?
C6 C4 C3 C2 4(3) . . . . ?
O6 C00X C01P C01R -28.1(17) . . . . ?
O6 C00X C01P C01U 151.0(13) . . . . ?
C8 N1 C20 C15 -0.7(17) . . . . ?
C8 N1 C20 C19 -179.1(17) . . . . ?
C8 N2 C15 C20 -1.4(16) . . . . ?
C8 N2 C15 C16 178.6(18) . . . . ?
C8 N2 C9 C10 102.0(18) . . . . ?
C8 N2 C9 C14 -77(2) . . . . ?
C8 N2 C36 C35 73(3) . . . . ?
C8 N2 C36 C40 -103(2) . . . . ?
C20 N1 C8 N2 -0.2(18) . . . . ?
C20 N1 C8 C7 -177.9(15) . . . . ?
C4 C6 C7 C1 1(3) . . . . ?
C4 C6 C7 C8 172.6(17) . . . . ?
C4 C3 C2 C1 -4(3) . . . . ?
C28 C23 C24 C25 0(3) . . . . ?
C28 C23 C21 O2 30(2) . . . . ?
C28 C23 C21 C22 -150.0(15) . . . . ?
C28 C27 C29 O4 170.7(17) . . . . ?
C28 C27 C29 O3 -10(4) . . . . ?
C28 C27 C26 C25 -6(3) . . . . ?
C00M C01B C01L O5 178.5(16) . . . . ?
C00M C01B C01L C01T 2(3) . . . . ?
C15 N2 C8 N1 1.0(18) . . . . ?
C15 N2 C8 C7 178.3(17) . . . . ?
C15 N2 C9 C10 -72.8(16) . . . . ?
C15 N2 C9 C14 108.2(15) . . . . ?
C15 N2 C36 C35 -104.4(17) . . . . ?
C15 N2 C36 C40 79.5(18) . . . . ?
C15 C20 C19 C18 -1(2) . . . . ?
C15 C16 C17 C18 -3(3) . . . . ?
C24 C23 C28 C27 -2(3) . . . . ?
C24 C23 C21 O2 -153.7(16) . . . . ?
C24 C23 C21 C22 26.3(19) . . . . ?
C24 C25 C26 C27 4(3) . . . . ?
O7 C01A C01M C00W -174.8(19) . . . . ?
O7 C01A C01M C01R 11(3) . . . . ?
C17 C18 C19 C20 0(3) . . . . ?
C17 C16 C15 N2 -177.9(16) . . . . ?
C17 C16 C15 C20 2(3) . . . . ?
C9 N2 C8 N1 -174.5(15) . . . . ?
C9 N2 C8 C7 3(3) . . . . ?
C9 N2 C15 C20 174.5(14) . . . . ?
C9 N2 C15 C16 -5(3) . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C10 C9 C14 C13 0.0 . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C12 C13 C14 C9 0.0 . . . . ?
C14 C9 C10 C11 0.0 . . . . ?
C41 C31 C33 C43 0.0 . . . . ?
C41 N4 C01G C01H -175.3(15) . . . . ?
C41 N4 C01G C01Z 8(2) . . . . ?
C41 N4 C01I N3 175.5(15) . . . . ?
C41 N4 C01I C00Y -7(2) . . . . ?
C31 C41 C1A C32 0.0 . . . . ?
C31 C41 N4 C01G 75.3(19) . . . . ?
C31 C41 N4 C01I -99.3(16) . . . . ?
C31 C33 C43 C32 0.0 . . . . ?
C33 C43 C32 C1A 0.0 . . . . ?
C43 C32 C1A C41 0.0 . . . . ?
C1A C41 C31 C33 0.0 . . . . ?
C1A C41 N4 C01G -99.9(17) . . . . ?
C1A C41 N4 C01I 85.5(19) . . . . ?
C00W C01M C01R C01P 1(3) . . . . ?
C00W C01O C01U C01P -3(2) . . . . ?
C00X C006 C00X O6 -0.9(10) 2_565 . . . ?
C00X C006 C00X C01P -179.1(11) 2_565 . . . ?
C00X C01P C01R C01M -176.7(14) . . . . ?
C00X C01P C01U C01O 178.0(12) . . . . ?
N4 C41 C31 C33 -175(2) . . . . ?
N4 C41 C1A C32 175.4(19) . . . . ?
N4 C37 C1C C1E -173.7(19) . . . . ?
N4 C01G C01H N3 -0.2(13) . . . . ?
N4 C01G C01H C016 179.4(11) . . . . ?
N4 C01G C01Z C01C 179.2(14) . . . . ?
C29 C27 C26 C25 179.6(19) . . . . ?
C19 C18 C17 C16 2(3) . . . . ?
C19 C20 C15 N2 179.9(14) . . . . ?
C19 C20 C15 C16 0(2) . . . . ?
C7 C1 C2 C3 2(3) . . . . ?
C7 C6 C4 O1 -179.3(17) . . . . ?
C7 C6 C4 C3 -3(3) . . . . ?
O8 C01A C01M C00W 4(2) . . . . ?
O8 C01A C01M C01R -170.2(16) . . . . ?
C21 C23 C28 C27 174.7(16) . . . . ?
C21 C23 C24 C25 -176.7(15) . . . . ?
O5 C01L C01T C00Y 179.8(14) . . . . ?
C26 C27 C29 O4 -15(3) . . . . ?
C26 C27 C29 O3 164(3) . . . . ?
C42 C37 C1C C1E 0.0 . . . . ?
C37 N4 C01G C01H -177.4(14) . . . . ?
C37 N4 C01G C01Z 5(2) . . . . ?
C37 N4 C01I N3 177.4(16) . . . . ?
C37 N4 C01I C00Y -5(3) . . . . ?
C37 C42 C1D C1B 0.0 . . . . ?
C37 C1C C1E C1B 0.0 . . . . ?
C1C C1E C1B C1D 0.0 . . . . ?
C1E C1B C1D C42 0.0 . . . . ?
C1D C42 C37 N4 173(2) . . . . ?
C1D C42 C37 C1C 0.0 . . . . ?
C01A C01M C01R C01P 174.8(15) . . . . ?
C01B C00M C01S Ir2 174.3(12) . . . . ?
C01B C00M C01S C00Y 0(2) . . . . ?
C01B C01L C01T C00Y -4(2) . . . . ?
C5 O1 C4 C6 150(2) . . . . ?
C5 O1 C4 C3 -26(3) . . . . ?
C01G N4 C37 C42 -86(2) . . . . ?
C01G N4 C37 C1C 87.3(15) . . . . ?
C01G N4 C01I N3 0.1(14) . . . . ?
C01G N4 C01I C00Y 178.1(13) . . . . ?
C01H N3 C01I C00Y -178.5(12) . . . . ?
C01H N3 C01I N4 -0.2(14) . . . . ?
C01H C016 C01X C01C -4(2) . . . . ?
C01H C01G C01Z C01C 2(2) . . . . ?
C01I N3 C01H C016 -179.3(13) . . . . ?
C01I N3 C01H C01G 0.3(14) . . . . ?
C01I C00Y C01S Ir2 0.6(16) . . . . ?
C01I C00Y C01S C00M 175.9(14) . . . . ?
C01I C00Y C01T C01L -173.2(15) . . . . ?
C01I N4 C37 C42 97(2) . . . . ?
C01I N4 C37 C1C -89.6(17) . . . . ?
C01I N4 C01G C01H 0.1(13) . . . . ?
C01I N4 C01G C01Z -177.1(14) . . . . ?
C30 O4 C29 C27 -175.8(16) . . . . ?
C30 O4 C29 O3 5(3) . . . . ?
C01M C00W C01O C01U 8(2) . . . . ?
C01O C00W C01M C01A 179.2(15) . . . . ?
C01O C00W C01M C01R -7(3) . . . . ?
C01R C01P C01U C01O -3.0(19) . . . . ?
C01S C00M C01B C01L 0(3) . . . . ?
C01S C00Y C01I N3 -4.2(18) . . . . ?
C01S C00Y C01I N4 178.0(14) . . . . ?
C01S C00Y C01T C01L 3(2) . . . . ?
C01T C00Y C01I N3 172.5(14) . . . . ?
C01T C00Y C01I N4 -5(3) . . . . ?
C01T C00Y C01S Ir2 -176.3(11) . . . . ?
C01T C00Y C01S C00M -1(2) . . . . ?
C01U C01P C01R C01M 4(2) . . . . ?
C01X C016 C01H N3 -176.8(13) . . . . ?
C01X C016 C01H C01G 3.7(18) . . . . ?
C01X C01C C01Z C01G -2(2) . . . . ?
C2 C1 C7 C6 0(3) . . . . ?
C2 C1 C7 C8 -172.7(16) . . . . ?
C01Z C01C C01X C016 3(2) . . . . ?
C01Z C01G C01H N3 177.3(13) . . . . ?
C01Z C01G C01H C016 -3.1(18) . . . . ?
C021 O5 C01L C01B 23(2) . . . . ?
C021 O5 C01L C01T -160.6(15) . . . . ?
C024 O8 C01A O7 -3(3) . . . . ?
C024 O8 C01A C01M 178.4(15) . . . . ?
C36 N2 C8 N1 -176.2(19) . . . . ?
C36 N2 C8 C7 1(3) . . . . ?
C36 N2 C15 C20 176.5(15) . . . . ?
C36 N2 C15 C16 -3(3) . . . . ?
C36 C35 C34 C38 0.0 . . . . ?
C35 C36 C40 C39 0.0 . . . . ?
C35 C34 C38 C39 0.0 . . . . ?
C34 C38 C39 C40 0.0 . . . . ?
C38 C39 C40 C36 0.0 . . . . ?
C40 C36 C35 C34 0.0 . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.60(3)
2 0.40(3)
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 0.252 -0.001 0.003 167.2 61.5 '2.5 C2H5OH'
2 0.252 0.501 0.503 167.2 61.5 '2.5 C2H5OH'
3 0.748 0.001 0.003 167.2 61.4 '2.5 C2H5OH'
4 0.748 0.499 0.503 167.2 61.4 '2.5 C2H5OH'
