#------------------------------------------------------------------------------
#$Date: 2021-06-05 21:40:42 +0300 (Sat, 05 Jun 2021) $
#$Revision: 266039 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/72/7707206.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_7707206
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         'C69 H43 Cl2 Ir N4 O4 S, 1.3(C H2 Cl2)'
_chemical_formula_sum            'C70.3 H45.6 Cl4.6 Ir N4 O4 S'
_chemical_formula_weight         1397.64
_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             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                93.940(2)
_cell_angle_beta                 107.762(2)
_cell_angle_gamma                106.996(2)
_cell_formula_units_Z            2
_cell_length_a                   14.6748(9)
_cell_length_b                   15.3911(8)
_cell_length_c                   15.5092(10)
_cell_measurement_reflns_used    9890
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.41
_cell_measurement_theta_min      2.38
_cell_volume                     3141.9(3)
_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      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 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0650
_diffrn_reflns_av_unetI/netI     0.0621
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            45730
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.028
_diffrn_reflns_theta_max         25.028
_diffrn_reflns_theta_min         2.365
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_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    2.406
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6435
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0777 before and 0.0587 after correction.
The Ratio of minimum to maximum transmission is 0.8633.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1397
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CH2Cl2, CH3OH'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.166
_refine_diff_density_min         -1.855
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     750
_refine_ls_number_reflns         10988
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0934
_refine_ls_R_factor_gt           0.0699
_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)+(0.1221P)²+7.8628P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1847
_refine_ls_wR_factor_ref         0.2006
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8372
_reflns_number_total             10988
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00820j2.cif
_cod_data_source_block           st37_150
_cod_depositor_comments
'Adding full bibliography for 7707205--7707218.cif.'
_cod_original_formula_sum        'C70.30 H45.60 Cl4.60 Ir N4 O4 S'
_cod_database_code               7707206
_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   0.761
_shelx_estimated_absorpt_t_min   0.645
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C58-C57
 1.38 with sigma of 0.02
 C69-O2
 1.45 with sigma of 0.01
 O02D-C8AA
 1.45 with sigma of 0.02
 Cl3A-C1AA = Cl1A-C1AA
 1.77 with sigma of 0.02
 C69-C68
 2.363 with sigma of 0.04
 C58-C57 \\sim C7AA-C2AA \\sim C5AA-C3AA
 with sigma of 0.02
 C62-C67 \\sim C66-C67 \\sim C66-C65 \\sim C65-C64 \\sim C64-C63 \\sim C63-C62
 with sigma of 0.02
 C2AA-C58 \\sim C7AA-C2AA \\sim C7AA-C3AA \\sim C5AA-C3AA \\sim C5AA-C57 \\sim
C57-C58
 with sigma of 0.02
 S02F-C65 \\sim S02F-C62
 with sigma of 0.01
3. Restrained planarity
 C58, C57, C3AA, C5AA, C7AA, C2AA
 with sigma of 0.1
 S005, C58, C55, C57, C56
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(C67) = Uanis(C66) = Uanis(C68) = Uanis(O1) = Uanis(O2) = Uanis(C69)
Uanis(C2AA) = Uanis(C57) = Uanis(C5AA) = Uanis(C3AA) = Uanis(C7AA)
Uanis(S005) = Uanis(C55) = Uanis(C56)
Uanis(C8AA) = Uanis(O02D) = Uanis(C4AA) = Uanis(O02G)
Uanis(Cl1A) = Uanis(C1AA) = Uanis(Cl3A)
Uanis(Cl2A) = Uanis(C6AA) = Uanis(Cl0A) = Uanis(C0AA)
5. Others
 Fixed Sof: S005(0.6) C67(0.6) H67(0.6) C66(0.6) H65A(0.4) H65(0.6) C55(0.6)
 H55(0.6) H57(0.6) H57A(0.4) C56(0.6) H56(0.6) O2(0.6) O02D(0.4) O1(0.6)
 S02F(0.4) O02G(0.4) C7AA(0.4) H7AA(0.4) C68(0.6) C2AA(0.4) H2AA(0.4) C3AA(0.4)
 H3AA(0.4) C4AA(0.4) C5AA(0.4) C6AA(0.6) H6AA(0.6) H6AB(0.6) C0AA(0.4)
 H0AA(0.4) H0AB(0.4) C69(0.6) H69A(0.6) H69B(0.6) H69C(0.6) C8AA(0.4) H8AA(0.4)
 H8AB(0.4) H8AC(0.4) Cl1A(0.3) Cl3A(0.3) C1AA(0.3) H1AA(0.3) H1AB(0.3)
6.a Secondary CH2 refined with riding coordinates:
 C6AA(H6AA,H6AB), C0AA(H0AA,H0AB), C1AA(H1AA,H1AB)
6.b Aromatic/amide H refined with riding coordinates:
 C67(H67), C65(H65A), C65(H65), C64(H64), C63(H63), C60(H60), C2(H2), C19(H19),
  C29(H29), C40(H40), C52(H52), C25(H25), C22(H22), C49(H49), C16(H16), C5(H5),
 C17(H17), C24(H24), C51(H51), C9(H9), C18(H18), C23(H23), C50(H50), C13(H13),
 C43(H43), C46(H46), C32(H32), C31(H31), C44(H44), C36(H36), C4(H4), C45(H45),
 C10(H10), C11(H11), C37(H37), C39(H39), C55(H55), C12(H12), C57(H57),
 C57(H57A), C38(H38), C56(H56), C7AA(H7AA), C2AA(H2AA), C3AA(H3AA)
6.c Fitted hexagon refined as free rotating group:
 C62(C67,C66,C65,C64,C63)
6.d Idealised Me refined as rotating group:
 C69(H69A,H69B,H69C), C8AA(H8AA,H8AB,H8AC)
;
_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 0.28186(2) 0.23869(2) 0.64749(3) 0.04553(16) Uani 1 1 d . . . . .
Cl2 Cl 0.0506(2) 0.1019(3) 0.8764(3) 0.0995(12) Uani 1 1 d . . . . .
Cl1 Cl 0.2414(3) -0.1184(2) 0.4756(3) 0.1048(13) Uani 1 1 d . . . . .
S005 S 0.5016(4) 0.5089(4) 0.8917(4) 0.0732(14) Uani 0.6 1 d . . P A 1
O3 O 0.3021(4) 0.3023(4) 0.5350(4) 0.0460(14) Uani 1 1 d . . . . .
O4 O 0.3647(4) 0.3726(4) 0.7325(4) 0.0469(14) Uani 1 1 d . . . . .
N1 N 0.4186(5) 0.2177(5) 0.7063(6) 0.053(2) Uani 1 1 d . . . . .
N3 N 0.1391(5) 0.2491(5) 0.5890(5) 0.0478(18) Uani 1 1 d . . . . .
N2 N 0.5313(6) 0.2082(6) 0.8351(6) 0.059(2) Uani 1 1 d . . . . .
C62 C 0.3396(5) 0.4144(5) 0.4510(3) 0.047(2) Uani 1 1 d DG . . . .
C67 C 0.2921(8) 0.3323(4) 0.3882(5) 0.100(3) Uani 0.6 1 d DG . P B 1
H67 H 0.273945 0.275323 0.409256 0.119 Uiso 0.6 1 calc R U P B 1
C66 C 0.2713(9) 0.3336(4) 0.2948(4) 0.100(3) Uani 0.6 1 d DG . P B 1
C65 C 0.2980(7) 0.4170(6) 0.2640(3) 0.077(4) Uani 1 1 d DG . . B .
H65A H 0.280601 0.406223 0.199106 0.092 Uiso 0.4 1 calc R U P C 2
H65 H 0.283748 0.417854 0.200166 0.092 Uiso 0.6 1 calc R U P D 1
C64 C 0.3454(5) 0.4991(4) 0.3268(4) 0.059(3) Uani 1 1 d DG . . B .
H64 H 0.363577 0.556115 0.305753 0.071 Uiso 1 1 calc R U . . .
C63 C 0.3662(5) 0.4978(4) 0.4202(4) 0.049(2) Uani 1 1 d DG . . B .
H63 H 0.398591 0.553980 0.463092 0.059 Uiso 1 1 calc R U . . .
N4 N 0.0102(5) 0.2201(5) 0.4583(6) 0.0483(19) Uani 1 1 d . . . . .
C61 C 0.3437(6) 0.3874(6) 0.5353(6) 0.0377(19) Uani 1 1 d . . . . .
C60 C 0.3923(6) 0.4565(6) 0.6136(6) 0.043(2) Uani 1 1 d . . . . .
H60 H 0.421685 0.517101 0.604044 0.052 Uiso 1 1 calc R U . . .
C21 C 0.0360(7) 0.4296(6) 0.6589(7) 0.049(2) Uani 1 1 d . . . . .
C34 C 0.4332(7) 0.2024(7) 0.7926(8) 0.054(2) Uani 1 1 d . . . . .
C59 C 0.4019(6) 0.4455(6) 0.7040(6) 0.044(2) Uani 1 1 d . . . . .
C53 C 0.5375(7) 0.2429(6) 0.6107(8) 0.053(2) Uani 1 1 d . . . . .
C20 C -0.0440(6) 0.4173(6) 0.5683(7) 0.049(2) Uani 1 1 d . . . . .
C58 C 0.4650(6) 0.5268(6) 0.7783(6) 0.047(2) Uani 1 1 d D . . . .
C27 C 0.0866(6) 0.3112(6) 0.5953(7) 0.048(2) Uani 1 1 d . . . . .
C2 C 0.2493(8) 0.0480(7) 0.5518(8) 0.062(3) Uani 1 1 d . . . . .
H2 H 0.309549 0.048017 0.597567 0.074 Uiso 1 1 calc R U . . .
C48 C 0.6408(7) 0.2648(6) 0.6212(8) 0.056(3) Uani 1 1 d . . . . .
C35 C 0.5720(7) 0.2035(8) 0.9310(9) 0.065(3) Uani 1 1 d . . . . .
C7 C 0.0900(6) 0.1944(6) 0.5075(7) 0.047(2) Uani 1 1 d . . . . .
C1 C 0.2133(7) 0.1210(6) 0.5575(7) 0.051(2) Uani 1 1 d . . . . .
C15 C -0.0595(6) 0.3474(7) 0.4958(7) 0.052(2) Uani 1 1 d . . . . .
C28 C 0.2593(6) 0.1841(6) 0.7542(7) 0.052(2) Uani 1 1 d . . . . .
C19 C -0.1070(7) 0.4715(7) 0.5493(8) 0.059(3) Uani 1 1 d . . . . .
H19 H -0.098487 0.518619 0.596851 0.071 Uiso 1 1 calc R U . . .
C47 C 0.7167(7) 0.2663(7) 0.7063(9) 0.061(3) Uani 1 1 d . . . . .
C8 C -0.0414(7) 0.1876(7) 0.3609(7) 0.054(2) Uani 1 1 d . . . . .
C29 C 0.1687(7) 0.1587(7) 0.7738(8) 0.059(3) Uani 1 1 d . . . . .
H29 H 0.108078 0.159228 0.729019 0.071 Uiso 1 1 calc R U . . .
C26 C 0.1008(6) 0.3778(6) 0.6721(7) 0.049(2) Uani 1 1 d . . . . .
C14 C 0.0069(6) 0.2936(6) 0.5133(7) 0.049(2) Uani 1 1 d . . . . .
C40 C 0.6032(8) 0.2825(9) 0.9954(9) 0.074(3) Uani 1 1 d . . . . .
H40 H 0.596810 0.338499 0.976599 0.089 Uiso 1 1 calc R U . . .
C41 C 0.5826(7) 0.2285(7) 0.7737(8) 0.059(3) Uani 1 1 d . . . . .
C52 C 0.4632(8) 0.2291(6) 0.5229(8) 0.056(3) Uani 1 1 d . . . . .
H52 H 0.393562 0.211648 0.516821 0.067 Uiso 1 1 calc R U . . .
C25 C 0.1750(7) 0.3897(7) 0.7582(7) 0.056(2) Uani 1 1 d . . . . .
H25 H 0.217995 0.352974 0.767194 0.067 Uiso 1 1 calc R U . . .
C54 C 0.5128(6) 0.2318(6) 0.6918(7) 0.052(2) Uani 1 1 d . . . . .
C22 C 0.0474(8) 0.4954(7) 0.7330(8) 0.062(3) Uani 1 1 d . . . . .
H22 H 0.004005 0.531638 0.725335 0.074 Uiso 1 1 calc R U . . .
C49 C 0.6668(8) 0.2791(6) 0.5418(9) 0.066(3) Uani 1 1 d . . . . .
H49 H 0.736100 0.296938 0.546777 0.079 Uiso 1 1 calc R U . . .
C16 C -0.1355(7) 0.3358(6) 0.4098(7) 0.051(2) Uani 1 1 d . . . . .
H16 H -0.146868 0.288534 0.361180 0.061 Uiso 1 1 calc R U . . .
C5 C 0.0749(8) 0.0447(8) 0.4149(8) 0.068(3) Uani 1 1 d . . . . .
H5 H 0.014937 0.043874 0.368147 0.082 Uiso 1 1 calc R U . . .
C17 C -0.1937(7) 0.3943(7) 0.3966(8) 0.057(3) Uani 1 1 d . . . . .
H17 H -0.243633 0.388101 0.338471 0.068 Uiso 1 1 calc R U . . .
C24 C 0.1860(8) 0.4547(8) 0.8302(9) 0.070(3) Uani 1 1 d . . . . .
H24 H 0.236773 0.463372 0.888423 0.084 Uiso 1 1 calc R U . . .
C51 C 0.4910(8) 0.2406(7) 0.4473(8) 0.060(3) Uani 1 1 d . . . . .
H51 H 0.441127 0.230454 0.388282 0.072 Uiso 1 1 calc R U . . .
C6 C 0.1239(7) 0.1182(6) 0.4872(7) 0.053(2) Uani 1 1 d . . . . .
C9 C -0.1313(8) 0.1163(7) 0.3290(8) 0.064(3) Uani 1 1 d . . . . .
H9 H -0.163475 0.090276 0.370293 0.077 Uiso 1 1 calc R U . . .
C42 C 0.6890(7) 0.2444(7) 0.7848(9) 0.067(3) Uani 1 1 d . . . . .
C33 C 0.3455(7) 0.1791(7) 0.8216(7) 0.055(2) Uani 1 1 d . . . . .
C18 C -0.1783(8) 0.4607(8) 0.4680(9) 0.066(3) Uani 1 1 d . . . . .
H18 H -0.219007 0.499500 0.459478 0.080 Uiso 1 1 calc R U . . .
C23 C 0.1220(9) 0.5066(8) 0.8163(8) 0.072(3) Uani 1 1 d . . . . .
H23 H 0.129615 0.551328 0.865688 0.086 Uiso 1 1 calc R U . . .
C50 C 0.5945(9) 0.2678(7) 0.4577(9) 0.065(3) Uani 1 1 d . . . . .
H50 H 0.614561 0.278594 0.405540 0.078 Uiso 1 1 calc R U . . .
C13 C 0.0044(9) 0.2299(10) 0.3023(9) 0.080(4) Uani 1 1 d . . . . .
H13 H 0.066414 0.279969 0.325437 0.096 Uiso 1 1 calc R U . . .
C30 C 0.1661(8) 0.1336(8) 0.8543(9) 0.066(3) Uani 1 1 d . . . . .
C43 C 0.7604(8) 0.2370(8) 0.8643(10) 0.077(3) Uani 1 1 d . . . . .
H43 H 0.740874 0.220119 0.915469 0.093 Uiso 1 1 calc R U . . .
C3 C 0.1974(8) -0.0249(7) 0.4794(8) 0.067(3) Uani 1 1 d . . . . .
C46 C 0.8200(8) 0.2849(8) 0.7179(10) 0.075(4) Uani 1 1 d . . . . .
H46 H 0.842682 0.303356 0.668707 0.091 Uiso 1 1 calc R U . . .
C32 C 0.3418(7) 0.1505(8) 0.9038(8) 0.065(3) Uani 1 1 d . . . . .
H32 H 0.401260 0.146694 0.947738 0.078 Uiso 1 1 calc R U . . .
C31 C 0.2517(8) 0.1275(8) 0.9220(8) 0.071(3) Uani 1 1 d . . . . .
H31 H 0.248111 0.108284 0.978175 0.085 Uiso 1 1 calc R U . . .
C44 C 0.8612(9) 0.2545(10) 0.8692(12) 0.091(4) Uani 1 1 d . . . . .
H44 H 0.909824 0.250013 0.924027 0.109 Uiso 1 1 calc R U . . .
C36 C 0.5804(9) 0.1232(9) 0.9580(10) 0.081(4) Uani 1 1 d . . . . .
H36 H 0.557510 0.069102 0.913320 0.097 Uiso 1 1 calc R U . . .
C4 C 0.1119(9) -0.0274(8) 0.4099(9) 0.075(3) Uani 1 1 d . . . . .
H4 H 0.079078 -0.077354 0.359711 0.090 Uiso 1 1 calc R U . . .
C45 C 0.8896(8) 0.2775(10) 0.7976(13) 0.094(5) Uani 1 1 d . . . . .
H45 H 0.958116 0.288714 0.801574 0.113 Uiso 1 1 calc R U . . .
C10 C -0.1744(9) 0.0829(9) 0.2356(10) 0.080(4) Uani 1 1 d . . . . .
H10 H -0.235133 0.031498 0.212156 0.096 Uiso 1 1 calc R U . . .
C11 C -0.1291(13) 0.1243(12) 0.1774(10) 0.095(4) Uani 1 1 d . . . . .
H11 H -0.159179 0.101092 0.113308 0.114 Uiso 1 1 calc R U . . .
C37 C 0.6211(11) 0.1198(11) 1.0483(12) 0.106(5) Uani 1 1 d . . . . .
H37 H 0.627524 0.063307 1.065736 0.128 Uiso 1 1 calc R U . . .
C39 C 0.6445(10) 0.2786(11) 1.0892(10) 0.097(5) Uani 1 1 d . . . . .
H39 H 0.665916 0.332574 1.133800 0.116 Uiso 1 1 calc R U . . .
C55 C 0.5724(14) 0.6250(16) 0.9353(15) 0.0732(14) Uani 0.6 1 d . . P A 1
H55 H 0.609374 0.650773 0.998205 0.088 Uiso 0.6 1 calc R U P A 1
C12 C -0.0427(13) 0.1972(13) 0.2084(11) 0.103(5) Uani 1 1 d . . . . .
H12 H -0.014183 0.226140 0.166138 0.124 Uiso 1 1 calc R U . . .
C57 C 0.4896(10) 0.6157(7) 0.7716(7) 0.082(3) Uani 1 1 d D . . . .
H57 H 0.464863 0.640866 0.718504 0.098 Uiso 0.6 1 calc R U P E 1
H57A H 0.470377 0.628798 0.710910 0.098 Uiso 0.4 1 calc R U P F 2
C38 C 0.6542(12) 0.1986(12) 1.1170(13) 0.120(6) Uani 1 1 d . . . . .
H38 H 0.682201 0.195781 1.180243 0.144 Uiso 1 1 calc R U . . .
C56 C 0.5661(15) 0.6708(15) 0.8662(16) 0.0732(14) Uani 0.6 1 d . . P A 1
H56 H 0.605861 0.733681 0.873963 0.088 Uiso 0.6 1 calc R U P A 1
O2 O 0.2237(12) 0.1854(12) 0.2351(9) 0.100(3) Uani 0.6 1 d D . P B 1
O02D O 0.462(2) 0.7925(15) 0.7492(13) 0.096(4) Uani 0.4 1 d D . P A 2
O1 O 0.1983(13) 0.2697(12) 0.1290(10) 0.100(3) Uani 0.6 1 d . . P B 1
S02F S 0.2777(4) 0.3318(3) 0.3463(3) 0.0343(11) Uani 0.4 1 d D . P B 2
O02G O 0.586(2) 0.8543(16) 0.8833(14) 0.096(4) Uani 0.4 1 d . . P A 2
C7AA C 0.568(2) 0.5802(17) 0.9348(19) 0.082(3) Uani 0.4 1 d D . P A 2
H7AA H 0.594914 0.566149 0.994076 0.098 Uiso 0.4 1 calc R U P A 2
C68 C 0.226(2) 0.2676(18) 0.2056(15) 0.100(3) Uani 0.6 1 d D . P B 1
C2AA C 0.512(2) 0.515(3) 0.8609(12) 0.082(3) Uani 0.4 1 d D . P A 2
H2AA H 0.506214 0.453377 0.868950 0.098 Uiso 0.4 1 calc R U P A 2
C3AA C 0.583(2) 0.6669(19) 0.9190(19) 0.082(3) Uani 0.4 1 d D . P A 2
H3AA H 0.627664 0.716094 0.967563 0.098 Uiso 0.4 1 calc R U P A 2
C4AA C 0.533(3) 0.787(2) 0.826(2) 0.096(4) Uani 0.4 1 d . . P A 2
C5AA C 0.537(2) 0.6877(18) 0.8374(14) 0.082(3) Uani 0.4 1 d D . P A 2
Cl2A Cl 0.7740(5) 0.4702(4) 0.9276(4) 0.1538(14) Uani 1 1 d . . . . .
C6AA C 0.870(3) 0.484(2) 0.887(3) 0.1538(14) Uani 0.6 1 d . . P G 1
H6AA H 0.841154 0.463855 0.819827 0.185 Uiso 0.6 1 calc R U P G 1
H6AB H 0.907336 0.442211 0.913011 0.185 Uiso 0.6 1 calc R U P G 1
Cl0A Cl 0.9567(5) 0.5938(4) 0.9100(4) 0.1538(14) Uani 1 1 d . . . . .
C0AA C 0.883(4) 0.568(4) 0.969(4) 0.1538(14) Uani 0.4 1 d . . P G 2
H0AA H 0.861890 0.621521 0.979994 0.185 Uiso 0.4 1 calc R U P G 2
H0AB H 0.924617 0.559845 1.030317 0.185 Uiso 0.4 1 calc R U P G 2
C69 C 0.1687(18) 0.1227(15) 0.1516(12) 0.100(3) Uani 0.6 1 d D . P B 1
H69A H 0.177949 0.153656 0.100171 0.149 Uiso 0.6 1 calc R U P B 1
H69B H 0.096554 0.101034 0.144317 0.149 Uiso 0.6 1 calc R U P B 1
H69C H 0.193410 0.070036 0.152214 0.149 Uiso 0.6 1 calc R U P B 1
C8AA C 0.466(3) 0.8861(18) 0.735(2) 0.096(4) Uani 0.4 1 d D . P A 2
H8AA H 0.444583 0.887635 0.668609 0.145 Uiso 0.4 1 calc R U P A 2
H8AB H 0.535701 0.928275 0.764507 0.145 Uiso 0.4 1 calc R U P A 2
H8AC H 0.420916 0.905239 0.761180 0.145 Uiso 0.4 1 calc R U P A 2
Cl1A Cl 0.4478(14) 0.9745(9) 0.7206(11) 0.128(4) Uani 0.3 1 d D . P H 1
Cl3A Cl 0.6041(14) 1.0195(9) 0.6386(11) 0.128(4) Uani 0.3 1 d D . P H 1
C1AA C 0.482(3) 1.015(4) 0.629(3) 0.128(4) Uani 0.3 1 d D . P H 1
H1AA H 0.434429 0.973295 0.570800 0.153 Uiso 0.3 1 calc R U P H 1
H1AB H 0.476675 1.076878 0.625460 0.153 Uiso 0.3 1 calc R U P H 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Ir1 O4 87.0(2) . . ?
N1 Ir1 O3 102.9(3) . . ?
N1 Ir1 O4 81.8(3) . . ?
N1 Ir1 N3 175.5(3) . . ?
N3 Ir1 O3 80.1(3) . . ?
N3 Ir1 O4 101.8(3) . . ?
C1 Ir1 O3 86.2(3) . . ?
C1 Ir1 O4 172.8(3) . . ?
C1 Ir1 N1 97.3(3) . . ?
C1 Ir1 N3 79.5(3) . . ?
C28 Ir1 O3 176.8(3) . . ?
C28 Ir1 O4 91.2(3) . . ?
C28 Ir1 N1 79.5(3) . . ?
C28 Ir1 N3 97.7(3) . . ?
C28 Ir1 C1 95.6(4) . . ?
C58 S005 C55 93.5(9) . . ?
C61 O3 Ir1 127.7(5) . . ?
C59 O4 Ir1 125.1(6) . . ?
C34 N1 Ir1 112.4(6) . . ?
C34 N1 C54 106.7(8) . . ?
C54 N1 Ir1 139.5(7) . . ?
C27 N3 Ir1 139.2(6) . . ?
C7 N3 Ir1 111.1(6) . . ?
C7 N3 C27 107.1(7) . . ?
C34 N2 C35 123.1(9) . . ?
C34 N2 C41 108.2(9) . . ?
C41 N2 C35 128.3(8) . . ?
C67 C62 C63 120.0 . . ?
C63 C62 S02F 103.1(2) . . ?
C61 C62 C67 104.1(5) . . ?
C61 C62 C63 135.8(5) . . ?
C61 C62 S02F 120.8(6) . . ?
C62 C67 H67 120.0 . . ?
C66 C67 C62 120.0 . . ?
C66 C67 H67 120.0 . . ?
C67 C66 C65 120.0 . . ?
C67 C66 C68 139.4(12) . . ?
C65 C66 C68 100.6(12) . . ?
C66 C65 H65 120.0 . . ?
C64 C65 C66 120.0 . . ?
C64 C65 H65A 130.1 . . ?
C64 C65 H65 120.0 . . ?
C64 C65 S02F 99.80(18) . . ?
S02F C65 H65A 130.1 . . ?
C65 C64 H64 120.0 . . ?
C65 C64 C63 120.0 . . ?
C63 C64 H64 120.0 . . ?
C62 C63 H63 120.0 . . ?
C64 C63 C62 120.0 . . ?
C64 C63 H63 120.0 . . ?
C7 N4 C8 122.2(7) . . ?
C7 N4 C14 107.6(7) . . ?
C14 N4 C8 128.7(8) . . ?
O3 C61 C62 117.3(7) . . ?
O3 C61 C60 125.5(8) . . ?
C62 C61 C60 117.2(8) . . ?
C61 C60 H60 116.6 . . ?
C59 C60 C61 126.8(8) . . ?
C59 C60 H60 116.6 . . ?
C26 C21 C20 121.1(8) . . ?
C26 C21 C22 119.0(9) . . ?
C22 C21 C20 120.0(8) . . ?
N1 C34 N2 110.4(9) . . ?
N1 C34 C33 117.0(8) . . ?
N2 C34 C33 132.4(10) . . ?
O4 C59 C60 127.6(8) . . ?
O4 C59 C58 114.4(8) . . ?
C60 C59 C58 118.0(8) . . ?
C48 C53 C52 121.0(10) . . ?
C48 C53 C54 116.2(10) . . ?
C52 C53 C54 122.7(8) . . ?
C15 C20 C21 119.9(8) . . ?
C19 C20 C21 123.5(9) . . ?
C19 C20 C15 116.6(9) . . ?
C59 C58 S005 118.5(7) . . ?
C57 C58 S005 112.8(7) . . ?
C57 C58 C59 128.3(9) . . ?
C2AA C58 C59 120.3(17) . . ?
C2AA C58 C57 111.1(18) . . ?
N3 C27 C26 129.9(9) . . ?
C14 C27 N3 108.0(8) . . ?
C14 C27 C26 121.9(8) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C3 C2 C1 119.8(10) . . ?
C53 C48 C47 122.7(10) . . ?
C53 C48 C49 116.8(10) . . ?
C49 C48 C47 120.3(9) . . ?
C40 C35 N2 118.8(10) . . ?
C36 C35 N2 120.8(12) . . ?
C36 C35 C40 120.4(12) . . ?
N3 C7 N4 110.5(7) . . ?
N3 C7 C6 118.0(8) . . ?
N4 C7 C6 131.4(8) . . ?
C2 C1 Ir1 126.9(8) . . ?
C2 C1 C6 118.0(9) . . ?
C6 C1 Ir1 114.7(6) . . ?
C20 C15 C14 117.1(9) . . ?
C16 C15 C20 119.8(8) . . ?
C16 C15 C14 123.1(9) . . ?
C29 C28 Ir1 126.9(8) . . ?
C33 C28 Ir1 116.0(7) . . ?
C33 C28 C29 116.7(10) . . ?
C20 C19 H19 118.3 . . ?
C18 C19 C20 123.5(10) . . ?
C18 C19 H19 118.3 . . ?
C42 C47 C48 120.3(9) . . ?
C46 C47 C48 123.9(11) . . ?
C46 C47 C42 115.7(11) . . ?
C9 C8 N4 120.6(10) . . ?
C9 C8 C13 121.9(11) . . ?
C13 C8 N4 117.5(9) . . ?
C28 C29 H29 119.3 . . ?
C30 C29 C28 121.3(10) . . ?
C30 C29 H29 119.3 . . ?
C21 C26 C27 117.4(9) . . ?
C21 C26 C25 120.3(9) . . ?
C25 C26 C27 122.3(8) . . ?
N4 C14 C15 131.1(9) . . ?
C27 C14 N4 106.7(8) . . ?
C27 C14 C15 122.2(9) . . ?
C35 C40 H40 120.5 . . ?
C35 C40 C39 119.1(13) . . ?
C39 C40 H40 120.5 . . ?
N2 C41 C42 130.7(10) . . ?
C54 C41 N2 107.1(8) . . ?
C54 C41 C42 122.2(10) . . ?
C53 C52 H52 119.8 . . ?
C51 C52 C53 120.4(9) . . ?
C51 C52 H52 119.8 . . ?
C26 C25 H25 119.8 . . ?
C24 C25 C26 120.4(9) . . ?
C24 C25 H25 119.8 . . ?
C53 C54 N1 130.2(9) . . ?
C41 C54 N1 107.4(9) . . ?
C41 C54 C53 122.3(8) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.5(10) . . ?
C23 C22 H22 120.2 . . ?
C48 C49 H49 119.2 . . ?
C50 C49 C48 121.6(10) . . ?
C50 C49 H49 119.2 . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.7(10) . . ?
C17 C16 H16 120.2 . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.8(10) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 C16 119.5(10) . . ?
C18 C17 H17 120.2 . . ?
C25 C24 H24 120.5 . . ?
C23 C24 C25 119.1(11) . . ?
C23 C24 H24 120.5 . . ?
C52 C51 H51 120.4 . . ?
C52 C51 C50 119.1(11) . . ?
C50 C51 H51 120.4 . . ?
C1 C6 C7 111.5(8) . . ?
C5 C6 C7 127.7(9) . . ?
C5 C6 C1 120.6(9) . . ?
C8 C9 H9 120.6 . . ?
C8 C9 C10 118.7(12) . . ?
C10 C9 H9 120.6 . . ?
C47 C42 C41 115.6(10) . . ?
C43 C42 C47 120.4(10) . . ?
C43 C42 C41 124.0(12) . . ?
C28 C33 C34 112.1(9) . . ?
C32 C33 C34 126.1(9) . . ?
C32 C33 C28 121.8(9) . . ?
C19 C18 C17 120.9(9) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C22 C23 C24 121.9(10) . . ?
C22 C23 H23 119.1 . . ?
C24 C23 H23 119.1 . . ?
C49 C50 C51 120.9(11) . . ?
C49 C50 H50 119.5 . . ?
C51 C50 H50 119.5 . . ?
C8 C13 H13 121.0 . . ?
C8 C13 C12 118.0(13) . . ?
C12 C13 H13 121.0 . . ?
C29 C30 Cl2 120.0(9) . . ?
C29 C30 C31 122.5(10) . . ?
C31 C30 Cl2 117.4(9) . . ?
C42 C43 H43 119.9 . . ?
C42 C43 C44 120.1(14) . . ?
C44 C43 H43 119.9 . . ?
C2 C3 Cl1 119.1(8) . . ?
C4 C3 Cl1 118.1(8) . . ?
C4 C3 C2 122.7(9) . . ?
C47 C46 H46 118.6 . . ?
C45 C46 C47 122.8(13) . . ?
C45 C46 H46 118.6 . . ?
C33 C32 H32 119.8 . . ?
C31 C32 C33 120.3(10) . . ?
C31 C32 H32 119.8 . . ?
C30 C31 H31 121.3 . . ?
C32 C31 C30 117.4(11) . . ?
C32 C31 H31 121.3 . . ?
C43 C44 H44 119.7 . . ?
C45 C44 C43 120.6(14) . . ?
C45 C44 H44 119.7 . . ?
C35 C36 H36 119.7 . . ?
C37 C36 C35 120.5(14) . . ?
C37 C36 H36 119.7 . . ?
C5 C4 H4 120.9 . . ?
C3 C4 C5 118.1(10) . . ?
C3 C4 H4 120.9 . . ?
C46 C45 H45 119.9 . . ?
C44 C45 C46 120.3(11) . . ?
C44 C45 H45 119.9 . . ?
C9 C10 H10 120.3 . . ?
C11 C10 C9 119.5(13) . . ?
C11 C10 H10 120.3 . . ?
C10 C11 H11 119.1 . . ?
C12 C11 C10 121.8(14) . . ?
C12 C11 H11 119.1 . . ?
C36 C37 H37 119.3 . . ?
C36 C37 C38 121.4(14) . . ?
C38 C37 H37 119.3 . . ?
C40 C39 H39 119.5 . . ?
C38 C39 C40 121.0(15) . . ?
C38 C39 H39 119.5 . . ?
S005 C55 H55 125.7 . . ?
C56 C55 S005 108.6(17) . . ?
C56 C55 H55 125.7 . . ?
C13 C12 H12 120.1 . . ?
C11 C12 C13 119.9(14) . . ?
C11 C12 H12 120.1 . . ?
C58 C57 H57 126.3 . . ?
C58 C57 H57A 115.7 . . ?
C58 C57 C56 107.4(12) . . ?
C56 C57 H57 126.3 . . ?
C5AA C57 C58 128.6(16) . . ?
C5AA C57 H57A 115.7 . . ?
C37 C38 H38 121.2 . . ?
C39 C38 C37 117.6(15) . . ?
C39 C38 H38 121.2 . . ?
C55 C56 C57 115.8(19) . . ?
C55 C56 H56 122.1 . . ?
C57 C56 H56 122.1 . . ?
C68 O2 C69 100.9(16) . . ?
C4AA O02D C8AA 115(2) . . ?
C62 S02F C65 97.0(3) . . ?
C2AA C7AA H7AA 122.7 . . ?
C2AA C7AA C3AA 115(3) . . ?
C3AA C7AA H7AA 122.7 . . ?
O2 C68 C66 101.6(17) . . ?
O1 C68 C66 138(2) . . ?
O1 C68 O2 120(2) . . ?
C58 C2AA C7AA 127(3) . . ?
C58 C2AA H2AA 116.3 . . ?
C7AA C2AA H2AA 116.3 . . ?
C7AA C3AA H3AA 118.4 . . ?
C7AA C3AA C5AA 123(3) . . ?
C5AA C3AA H3AA 118.4 . . ?
O02D C4AA C5AA 116(2) . . ?
O02G C4AA O02D 122(3) . . ?
O02G C4AA C5AA 123(3) . . ?
C57 C5AA C3AA 113(2) . . ?
C57 C5AA C4AA 124(2) . . ?
C3AA C5AA C4AA 122.7(19) . . ?
Cl2A C6AA H6AA 108.0 . . ?
Cl2A C6AA H6AB 108.0 . . ?
Cl2A C6AA Cl0A 117(2) . . ?
H6AA C6AA H6AB 107.3 . . ?
Cl0A C6AA H6AA 108.0 . . ?
Cl0A C6AA H6AB 108.0 . . ?
Cl2A C0AA H0AA 107.4 . . ?
Cl2A C0AA H0AB 107.4 . . ?
Cl0A C0AA Cl2A 120(3) . . ?
Cl0A C0AA H0AA 107.4 . . ?
Cl0A C0AA H0AB 107.4 . . ?
H0AA C0AA H0AB 107.0 . . ?
O2 C69 H69A 109.5 . . ?
O2 C69 H69B 109.5 . . ?
O2 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
O02D C8AA H8AA 109.5 . . ?
O02D C8AA H8AB 109.5 . . ?
O02D C8AA H8AC 109.5 . . ?
H8AA C8AA H8AB 109.5 . . ?
H8AA C8AA H8AC 109.5 . . ?
H8AB C8AA H8AC 109.5 . . ?
Cl1A C1AA H1AA 109.1 . . ?
Cl1A C1AA H1AB 109.1 . . ?
Cl3A C1AA Cl1A 112.6(19) . . ?
Cl3A C1AA H1AA 109.1 . . ?
Cl3A C1AA H1AB 109.1 . . ?
H1AA C1AA H1AB 107.8 . . ?
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 2.115(6) . ?
Ir1 O4 2.155(6) . ?
Ir1 N1 2.066(7) . ?
Ir1 N3 2.072(7) . ?
Ir1 C1 1.993(9) . ?
Ir1 C28 1.979(11) . ?
Cl2 C30 1.767(10) . ?
Cl1 C3 1.745(10) . ?
S005 C58 1.742(10) . ?
S005 C55 1.75(2) . ?
O3 C61 1.273(10) . ?
O4 C59 1.269(11) . ?
N1 C34 1.337(13) . ?
N1 C54 1.425(11) . ?
N3 C27 1.408(11) . ?
N3 C7 1.330(12) . ?
N2 C34 1.361(12) . ?
N2 C35 1.439(15) . ?
N2 C41 1.383(14) . ?
C62 C67 1.3900 . ?
C62 C63 1.3900 . ?
C62 C61 1.389(10) . ?
C62 S02F 1.795(6) . ?
C67 H67 0.9500 . ?
C67 C66 1.3900 . ?
C66 C65 1.3900 . ?
C66 C68 1.50(2) . ?
C65 H65A 0.9500 . ?
C65 H65 0.9500 . ?
C65 C64 1.3900 . ?
C65 S02F 1.915(7) . ?
C64 H64 0.9500 . ?
C64 C63 1.3900 . ?
C63 H63 0.9500 . ?
N4 C7 1.371(11) . ?
N4 C8 1.443(13) . ?
N4 C14 1.390(12) . ?
C61 C60 1.401(12) . ?
C60 H60 0.9500 . ?
C60 C59 1.393(12) . ?
C21 C20 1.489(14) . ?
C21 C26 1.389(13) . ?
C21 C22 1.413(14) . ?
C34 C33 1.448(13) . ?
C59 C58 1.491(12) . ?
C53 C48 1.407(12) . ?
C53 C52 1.416(14) . ?
C53 C54 1.419(15) . ?
C20 C15 1.416(14) . ?
C20 C19 1.400(13) . ?
C58 C57 1.329(10) . ?
C58 C2AA 1.310(17) . ?
C27 C26 1.438(13) . ?
C27 C14 1.385(13) . ?
C2 H2 0.9500 . ?
C2 C1 1.382(13) . ?
C2 C3 1.380(15) . ?
C48 C47 1.439(16) . ?
C48 C49 1.408(16) . ?
C35 C40 1.384(17) . ?
C35 C36 1.358(16) . ?
C7 C6 1.450(12) . ?
C1 C6 1.414(14) . ?
C15 C14 1.431(12) . ?
C15 C16 1.414(14) . ?
C28 C29 1.404(13) . ?
C28 C33 1.399(13) . ?
C19 H19 0.9500 . ?
C19 C18 1.332(16) . ?
C47 C42 1.428(17) . ?
C47 C46 1.409(14) . ?
C8 C9 1.367(15) . ?
C8 C13 1.378(16) . ?
C29 H29 0.9500 . ?
C29 C30 1.341(15) . ?
C26 C25 1.402(14) . ?
C40 H40 0.9500 . ?
C40 C39 1.408(18) . ?
C41 C54 1.382(14) . ?
C41 C42 1.460(13) . ?
C52 H52 0.9500 . ?
C52 C51 1.361(15) . ?
C25 H25 0.9500 . ?
C25 C24 1.384(15) . ?
C22 H22 0.9500 . ?
C22 C23 1.376(16) . ?
C49 H49 0.9500 . ?
C49 C50 1.369(16) . ?
C16 H16 0.9500 . ?
C16 C17 1.396(13) . ?
C5 H5 0.9500 . ?
C5 C6 1.383(14) . ?
C5 C4 1.377(14) . ?
C17 H17 0.9500 . ?
C17 C18 1.371(16) . ?
C24 H24 0.9500 . ?
C24 C23 1.381(15) . ?
C51 H51 0.9500 . ?
C51 C50 1.407(14) . ?
C9 H9 0.9500 . ?
C9 C10 1.383(17) . ?
C42 C43 1.391(17) . ?
C33 C32 1.389(15) . ?
C18 H18 0.9500 . ?
C23 H23 0.9500 . ?
C50 H50 0.9500 . ?
C13 H13 0.9500 . ?
C13 C12 1.391(19) . ?
C30 C31 1.403(16) . ?
C43 H43 0.9500 . ?
C43 C44 1.401(16) . ?
C3 C4 1.371(16) . ?
C46 H46 0.9500 . ?
C46 C45 1.38(2) . ?
C32 H32 0.9500 . ?
C32 C31 1.385(15) . ?
C31 H31 0.9500 . ?
C44 H44 0.9500 . ?
C44 C45 1.34(2) . ?
C36 H36 0.9500 . ?
C36 C37 1.36(2) . ?
C4 H4 0.9500 . ?
C45 H45 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.36(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.35(2) . ?
C37 H37 0.9500 . ?
C37 C38 1.42(2) . ?
C39 H39 0.9500 . ?
C39 C38 1.37(2) . ?
C55 H55 0.9500 . ?
C55 C56 1.32(3) . ?
C12 H12 0.9500 . ?
C57 H57 0.9500 . ?
C57 H57A 0.9500 . ?
C57 C56 1.55(2) . ?
C57 C5AA 1.309(16) . ?
C38 H38 0.9500 . ?
C56 H56 0.9500 . ?
O2 C68 1.37(3) . ?
O2 C69 1.412(9) . ?
O02D C4AA 1.34(4) . ?
O02D C8AA 1.461(19) . ?
O1 C68 1.14(3) . ?
O02G C4AA 1.20(4) . ?
C7AA H7AA 0.9500 . ?
C7AA C2AA 1.333(17) . ?
C7AA C3AA 1.341(17) . ?
C2AA H2AA 0.9500 . ?
C3AA H3AA 0.9500 . ?
C3AA C5AA 1.348(17) . ?
C4AA C5AA 1.57(5) . ?
Cl2A C6AA 1.68(4) . ?
Cl2A C0AA 1.75(5) . ?
C6AA H6AA 0.9900 . ?
C6AA H6AB 0.9900 . ?
C6AA Cl0A 1.73(4) . ?
Cl0A C0AA 1.60(5) . ?
C0AA H0AA 0.9900 . ?
C0AA H0AB 0.9900 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C8AA H8AA 0.9800 . ?
C8AA H8AB 0.9800 . ?
C8AA H8AC 0.9800 . ?
Cl1A C1AA 1.744(19) . ?
Cl3A C1AA 1.73(2) . ?
C1AA H1AA 0.9900 . ?
C1AA H1AB 0.9900 . ?
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 C61 C62 -173.9(5) . . . . ?
Ir1 O3 C61 C60 5.2(11) . . . . ?
Ir1 O4 C59 C60 4.5(12) . . . . ?
Ir1 O4 C59 C58 -173.9(5) . . . . ?
Ir1 N1 C34 N2 -167.2(6) . . . . ?
Ir1 N1 C34 C33 15.6(11) . . . . ?
Ir1 N1 C54 C53 -21.8(16) . . . . ?
Ir1 N1 C54 C41 161.2(8) . . . . ?
Ir1 N3 C27 C26 -28.6(16) . . . . ?
Ir1 N3 C27 C14 156.6(8) . . . . ?
Ir1 N3 C7 N4 -162.8(6) . . . . ?
Ir1 N3 C7 C6 20.1(11) . . . . ?
Ir1 C1 C6 C7 -12.3(11) . . . . ?
Ir1 C1 C6 C5 173.1(9) . . . . ?
Ir1 C28 C29 C30 -171.1(8) . . . . ?
Ir1 C28 C33 C34 -9.0(11) . . . . ?
Ir1 C28 C33 C32 173.8(8) . . . . ?
Cl2 C30 C31 C32 178.7(9) . . . . ?
Cl1 C3 C4 C5 177.4(10) . . . . ?
S005 C58 C57 C56 14.1(13) . . . . ?
S005 C55 C56 C57 8.0(18) . . . . ?
O3 C61 C60 C59 -1.6(13) . . . . ?
O4 C59 C58 S005 12.8(10) . . . . ?
O4 C59 C58 C57 -159.1(9) . . . . ?
O4 C59 C58 C2AA 27.7(18) . . . . ?
N1 C34 C33 C28 -5.0(13) . . . . ?
N1 C34 C33 C32 172.1(10) . . . . ?
N3 C27 C26 C21 -179.0(9) . . . . ?
N3 C27 C26 C25 -0.6(15) . . . . ?
N3 C27 C14 N4 1.1(10) . . . . ?
N3 C27 C14 C15 -177.5(8) . . . . ?
N3 C7 C6 C1 -5.9(13) . . . . ?
N3 C7 C6 C5 168.2(11) . . . . ?
N2 C34 C33 C28 178.7(10) . . . . ?
N2 C34 C33 C32 -4.2(19) . . . . ?
N2 C35 C40 C39 -179.0(11) . . . . ?
N2 C35 C36 C37 178.3(12) . . . . ?
N2 C41 C54 N1 3.0(11) . . . . ?
N2 C41 C54 C53 -174.2(9) . . . . ?
N2 C41 C42 C47 -178.5(10) . . . . ?
N2 C41 C42 C43 3.1(18) . . . . ?
C62 C67 C66 C65 0.0 . . . . ?
C62 C67 C66 C68 179(2) . . . . ?
C62 C61 C60 C59 177.5(8) . . . . ?
C67 C62 C63 C64 0.0 . . . . ?
C67 C62 C61 O3 -3.4(8) . . . . ?
C67 C62 C61 C60 177.4(7) . . . . ?
C67 C66 C65 C64 0.0 . . . . ?
C67 C66 C68 O2 -14(3) . . . . ?
C67 C66 C68 O1 168(2) . . . . ?
C66 C65 C64 C63 0.0 . . . . ?
C65 C66 C68 O2 164.9(14) . . . . ?
C65 C66 C68 O1 -14(4) . . . . ?
C65 C64 C63 C62 0.0 . . . . ?
C63 C62 C67 C66 0.0 . . . . ?
C63 C62 C61 O3 173.4(7) . . . . ?
C63 C62 C61 C60 -5.8(12) . . . . ?
C63 C62 S02F C65 2.8(6) . . . . ?
N4 C7 C6 C1 177.8(10) . . . . ?
N4 C7 C6 C5 -8.1(19) . . . . ?
N4 C8 C9 C10 -175.3(9) . . . . ?
N4 C8 C13 C12 177.9(11) . . . . ?
C61 C62 C67 C66 177.4(6) . . . . ?
C61 C62 C63 C64 -176.4(8) . . . . ?
C61 C62 S02F C65 178.1(6) . . . . ?
C61 C60 C59 O4 -3.8(14) . . . . ?
C61 C60 C59 C58 174.5(8) . . . . ?
C60 C59 C58 S005 -165.7(7) . . . . ?
C60 C59 C58 C57 22.4(13) . . . . ?
C60 C59 C58 C2AA -150.8(17) . . . . ?
C21 C20 C15 C14 -2.5(13) . . . . ?
C21 C20 C15 C16 180.0(8) . . . . ?
C21 C20 C19 C18 179.8(9) . . . . ?
C21 C26 C25 C24 -1.6(15) . . . . ?
C21 C22 C23 C24 -0.5(17) . . . . ?
C34 N1 C54 C53 174.1(9) . . . . ?
C34 N1 C54 C41 -2.9(11) . . . . ?
C34 N2 C35 C40 -82.4(13) . . . . ?
C34 N2 C35 C36 98.1(13) . . . . ?
C34 N2 C41 C54 -2.1(11) . . . . ?
C34 N2 C41 C42 178.3(10) . . . . ?
C34 C33 C32 C31 -178.0(11) . . . . ?
C59 C58 C57 C56 -173.6(11) . . . . ?
C59 C58 C57 C5AA 173.0(18) . . . . ?
C59 C58 C2AA C7AA -177(2) . . . . ?
C53 C48 C47 C42 0.6(14) . . . . ?
C53 C48 C47 C46 177.8(9) . . . . ?
C53 C48 C49 C50 -3.1(14) . . . . ?
C53 C52 C51 C50 -1.0(14) . . . . ?
C20 C21 C26 C27 -0.9(13) . . . . ?
C20 C21 C26 C25 -179.4(8) . . . . ?
C20 C21 C22 C23 -179.6(10) . . . . ?
C20 C15 C14 N4 178.5(9) . . . . ?
C20 C15 C14 C27 -3.3(14) . . . . ?
C20 C15 C16 C17 0.9(13) . . . . ?
C20 C19 C18 C17 -0.4(16) . . . . ?
C58 S005 C55 C56 0.1(11) . . . . ?
C58 C57 C56 C55 -14.8(19) . . . . ?
C58 C57 C5AA C3AA 14(3) . . . . ?
C58 C57 C5AA C4AA -160(2) . . . . ?
C27 N3 C7 N4 2.6(10) . . . . ?
C27 N3 C7 C6 -174.5(8) . . . . ?
C27 C26 C25 C24 -180.0(10) . . . . ?
C2 C1 C6 C7 174.1(9) . . . . ?
C2 C1 C6 C5 -0.4(16) . . . . ?
C2 C3 C4 C5 -2(2) . . . . ?
C48 C53 C52 C51 -2.8(14) . . . . ?
C48 C53 C54 N1 174.0(9) . . . . ?
C48 C53 C54 C41 -9.5(13) . . . . ?
C48 C47 C42 C41 -4.8(14) . . . . ?
C48 C47 C42 C43 173.7(10) . . . . ?
C48 C47 C46 C45 -173.7(11) . . . . ?
C48 C49 C50 C51 -0.6(15) . . . . ?
C35 N2 C34 N1 174.0(9) . . . . ?
C35 N2 C34 C33 -9.5(17) . . . . ?
C35 N2 C41 C54 -175.4(10) . . . . ?
C35 N2 C41 C42 4.9(18) . . . . ?
C35 C40 C39 C38 0(2) . . . . ?
C35 C36 C37 C38 1(2) . . . . ?
C7 N3 C27 C26 172.5(9) . . . . ?
C7 N3 C27 C14 -2.3(10) . . . . ?
C7 N4 C8 C9 99.6(11) . . . . ?
C7 N4 C8 C13 -79.1(12) . . . . ?
C7 N4 C14 C27 0.4(10) . . . . ?
C7 N4 C14 C15 178.9(9) . . . . ?
C1 C2 C3 Cl1 -177.7(9) . . . . ?
C1 C2 C3 C4 2.1(19) . . . . ?
C15 C20 C19 C18 -0.5(15) . . . . ?
C15 C16 C17 C18 -1.7(14) . . . . ?
C28 C29 C30 Cl2 -180.0(8) . . . . ?
C28 C29 C30 C31 -2.7(18) . . . . ?
C28 C33 C32 C31 -1.2(17) . . . . ?
C19 C20 C15 C14 177.8(8) . . . . ?
C19 C20 C15 C16 0.2(13) . . . . ?
C47 C48 C49 C50 172.6(9) . . . . ?
C47 C42 C43 C44 2.4(17) . . . . ?
C47 C46 C45 C44 -2(2) . . . . ?
C8 N4 C7 N3 165.2(8) . . . . ?
C8 N4 C7 C6 -18.2(16) . . . . ?
C8 N4 C14 C27 -165.6(9) . . . . ?
C8 N4 C14 C15 12.9(16) . . . . ?
C8 C9 C10 C11 -3.0(17) . . . . ?
C8 C13 C12 C11 -2(2) . . . . ?
C29 C28 C33 C34 177.1(9) . . . . ?
C29 C28 C33 C32 -0.1(15) . . . . ?
C29 C30 C31 C32 1.4(18) . . . . ?
C26 C21 C20 C15 4.6(13) . . . . ?
C26 C21 C20 C19 -175.7(9) . . . . ?
C26 C21 C22 C23 -0.2(15) . . . . ?
C26 C27 C14 N4 -174.2(8) . . . . ?
C26 C27 C14 C15 7.2(14) . . . . ?
C26 C25 C24 C23 0.8(17) . . . . ?
C14 N4 C7 N3 -1.9(11) . . . . ?
C14 N4 C7 C6 174.6(10) . . . . ?
C14 N4 C8 C9 -96.1(12) . . . . ?
C14 N4 C8 C13 85.1(12) . . . . ?
C14 C27 C26 C21 -4.9(13) . . . . ?
C14 C27 C26 C25 173.6(9) . . . . ?
C14 C15 C16 C17 -176.6(9) . . . . ?
C40 C35 C36 C37 -1.2(19) . . . . ?
C40 C39 C38 C37 0(2) . . . . ?
C41 N2 C34 N1 0.2(11) . . . . ?
C41 N2 C34 C33 176.7(11) . . . . ?
C41 N2 C35 C40 90.1(14) . . . . ?
C41 N2 C35 C36 -89.4(14) . . . . ?
C41 C42 C43 C44 -179.3(11) . . . . ?
C52 C53 C48 C47 -170.8(9) . . . . ?
C52 C53 C48 C49 4.8(13) . . . . ?
C52 C53 C54 N1 -8.8(15) . . . . ?
C52 C53 C54 C41 167.8(9) . . . . ?
C52 C51 C50 C49 2.7(15) . . . . ?
C25 C24 C23 C22 0.2(18) . . . . ?
C54 N1 C34 N2 1.7(11) . . . . ?
C54 N1 C34 C33 -175.5(8) . . . . ?
C54 C53 C48 C47 6.5(13) . . . . ?
C54 C53 C48 C49 -177.9(8) . . . . ?
C54 C53 C52 C51 -180.0(9) . . . . ?
C54 C41 C42 C47 1.9(15) . . . . ?
C54 C41 C42 C43 -176.5(10) . . . . ?
C22 C21 C20 C15 -176.1(9) . . . . ?
C22 C21 C20 C19 3.7(14) . . . . ?
C22 C21 C26 C27 179.7(9) . . . . ?
C22 C21 C26 C25 1.2(14) . . . . ?
C49 C48 C47 C42 -174.9(9) . . . . ?
C49 C48 C47 C46 2.3(15) . . . . ?
C16 C15 C14 N4 -4.1(16) . . . . ?
C16 C15 C14 C27 174.2(9) . . . . ?
C16 C17 C18 C19 1.5(15) . . . . ?
C6 C5 C4 C3 1(2) . . . . ?
C9 C8 C13 C12 -0.9(18) . . . . ?
C9 C10 C11 C12 0(2) . . . . ?
C42 C47 C46 C45 3.6(16) . . . . ?
C42 C41 C54 N1 -177.3(9) . . . . ?
C42 C41 C54 C53 5.4(15) . . . . ?
C42 C43 C44 C45 -1(2) . . . . ?
C33 C28 C29 C30 2.0(15) . . . . ?
C33 C32 C31 C30 0.6(17) . . . . ?
C13 C8 C9 C10 3.4(16) . . . . ?
C43 C44 C45 C46 0(2) . . . . ?
C3 C2 C1 Ir1 -173.3(9) . . . . ?
C3 C2 C1 C6 -0.6(16) . . . . ?
C46 C47 C42 C41 177.8(9) . . . . ?
C46 C47 C42 C43 -3.7(15) . . . . ?
C36 C35 C40 C39 0.5(17) . . . . ?
C36 C37 C38 C39 -1(3) . . . . ?
C4 C5 C6 C7 -173.5(11) . . . . ?
C4 C5 C6 C1 0.1(18) . . . . ?
C10 C11 C12 C13 2(2) . . . . ?
C55 S005 C58 C59 177.6(9) . . . . ?
C55 S005 C58 C57 -9.3(9) . . . . ?
C57 C58 C2AA C7AA 9(3) . . . . ?
O02D C4AA C5AA C57 12(5) . . . . ?
O02D C4AA C5AA C3AA -162(3) . . . . ?
S02F C62 C63 C64 -2.2(4) . . . . ?
S02F C62 C61 O3 0.0(10) . . . . ?
S02F C62 C61 C60 -179.2(6) . . . . ?
S02F C65 C64 C63 2.1(4) . . . . ?
O02G C4AA C5AA C57 -171(3) . . . . ?
O02G C4AA C5AA C3AA 15(5) . . . . ?
C7AA C3AA C5AA C57 -10(3) . . . . ?
C7AA C3AA C5AA C4AA 164(3) . . . . ?
C68 C66 C65 C64 -179.1(13) . . . . ?
C2AA C58 C57 C5AA -13(2) . . . . ?
C2AA C7AA C3AA C5AA 7(3) . . . . ?
C3AA C7AA C2AA C58 -6(4) . . . . ?
C69 O2 C68 C66 172.5(17) . . . . ?
C69 O2 C68 O1 -9(3) . . . . ?
C8AA O02D C4AA O02G 9(5) . . . . ?
C8AA O02D C4AA C5AA -174(3) . . . . ?
