#------------------------------------------------------------------------------
#$Date: 2021-06-05 21:40:42 +0300 (Sat, 05 Jun 2021) $
#$Revision: 266039 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/72/7707213.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_7707213
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         'C73 H53 Ir N4 O8 S, 0.45(C H4 O)'
_chemical_formula_sum            'C73.45 H54.8 Ir N4 O8.45 S'
_chemical_formula_weight         1352.87
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2020-12-23
_audit_creation_method
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_audit_update_record
;
2020-12-23 deposited with the CCDC.	2021-04-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.0818(17)
_cell_length_b                   11.7771(8)
_cell_length_c                   22.3446(16)
_cell_measurement_reflns_used    9657
_cell_measurement_temperature    150
_cell_measurement_theta_max      30.221
_cell_measurement_theta_min      2.543
_cell_volume                     6074.1(7)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0385
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            70959
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.000
_diffrn_reflns_theta_min         1.941
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    2.296
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8622
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0833 before and 0.0491 after correction. The Ratio of minimum to maximum transmission is 0.8622. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'light brown'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_description       block
_exptl_crystal_F_000             2736
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CH2Cl2, CH3OH'
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.589
_refine_diff_density_min         -1.156
_refine_diff_density_rms         0.107
_refine_ls_abs_structure_details
;
 Flack x determined using 5985 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.011(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     699
_refine_ls_number_reflns         16116
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0400
_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)+(0.0543P)²+8.9077P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.1010
_reflns_Friedel_coverage         0.950
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                13959
_reflns_number_total             16116
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00820j2.cif
_cod_data_source_block           st36_b
_cod_depositor_comments
'Adding full bibliography for 7707205--7707218.cif.'
_cod_original_formula_sum        'C73.45 H54.80 Ir N4 O8.45 S'
_cod_database_code               7707213
_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   0.683
_shelx_estimated_absorpt_t_min   0.527
_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, All O(H) groups
2. Restrained distances
 C86-C87
 2.4 with sigma of 0.01
 O1AA-C2AA
 1.43 with sigma of 0.02
 S1-C62
 1.7 with sigma of 0.001
 C60-C59
 1.4 with sigma of 0.001
 S2-C66
 1.7 with sigma of 0.001
 S2-C91
 1.72 with sigma of 0.02
 C87-C4AA
 1.5 with sigma of 0.02
 O1-C72
 1.23 with sigma of 0.02
 S2-C91 \\sim S2-C66
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C62) = Uanis(C3AA) = Uanis(C61) = Uanis(C60) = Uanis(C89) = Uanis(C59) =
Uanis(C0AA) = Uanis(C4AA) = Uanis(S1)
Uanis(C8) = Uanis(C1AA) = Uanis(C9) = Uanis(C9AA) = Uanis(C10) = Uanis(C8AA) =
Uanis(C7AA) = Uanis(C11) = Uanis(C6AA) = Uanis(C12) = Uanis(C13) = Uanis(C5AA)
Uanis(S2) = Uanis(C70)
Uanis(C91) = Uanis(C69)
Uanis(C70) = Uanis(S2) = Uanis(C71) = Uanis(C91) = Uanis(C69) = Uanis(C68) =
Uanis(C67) = Uanis(C66)
Uanis(C35) = Uanis(C36) = Uanis(C37) = Uanis(C38) = Uanis(C39) = Uanis(C40)
Uiso(O9) = Uiso(C86)
Uiso(C87) = Uiso(O10)
4. Others
 Fixed Sof: C3AA(0.33333) H3AA(0.33333) H60A(0.33333) H60(0.66667)
 C89(0.33333) H89(0.33333) C4AA(0.33333) C0AA(0.33333) H0AA(0.33333)
 C61(0.66667) H61(0.66667) C70(0.66667) H70(0.66667) C71(0.66667) C69(0.66667)
 H69(0.66667) H68(0.66667) H68A(0.33333) C1AA(0.66667) C5AA(0.66667)
 H5AA(0.66667) C6AA(0.66667) H6AA(0.66667) C7AA(0.66667) H7AA(0.66667)
 C8AA(0.66667) H8AA(0.66667) C9AA(0.66667) H9AA(0.66667) C0BA(0.33333)
 C5BA(0.33333) H5BA(0.33333) C4BA(0.33333) H4BA(0.33333) C3BA(0.33333)
 H3BA(0.33333) C2BA(0.33333) H2BA(0.33333) C1BA(0.33333) H1BA(0.33333)
 C59(0.66667) H59(0.66667) O2(0.66667) O1(0.66667) C73(0.66667) H73A(0.66667)
 H73B(0.66667) H73C(0.66667) C72(0.66667) O9(0.33333) O10(0.33333) S2(0.33333)
 C87(0.33333) C86(0.33333) H86A(0.33333) H86B(0.33333) H86C(0.33333)
 C8(0.33333) C13(0.33333) H13(0.33333) C12(0.33333) H12(0.33333) C11(0.33333)
 H11(0.33333) C10(0.33333) H10(0.33333) C9(0.33333) H9(0.33333) C35(0.66667)
 C36(0.66667) H36(0.66667) C37(0.66667) H37(0.66667) C38(0.66667) H38(0.66667)
 C39(0.66667) H39(0.66667) C40(0.66667) H40(0.66667) C91(0.33333) H91(0.33333)
 S1(0.66667) O1AA(0.45) H1AA(0.45) C2AA(0.45) H2AA(0.45) H2AB(0.45) H2AC(0.45)
5.a Riding coordinates:
 O1AA(H1AA)
5.b Aromatic/amide H refined with riding coordinates:
 C18(H18), C23(H23), C19(H19), C3AA(H3AA), C60(H60A), C60(H60), C89(H89),
 C0AA(H0AA), C61(H61), C29(H29), C70(H70), C69(H69), C68(H68), C68(H68A),
 C67(H67), C16(H16), C64(H64), C24(H24), C46(H46), C50(H50), C25(H25), C17(H17),
  C5(H5), C5AA(H5AA), C6AA(H6AA), C7AA(H7AA), C8AA(H8AA), C9AA(H9AA), C22(H22),
 C43(H43), C49(H49), C32(H32), C2(H2), C52(H52), C51(H51), C44(H44), C45(H45),
 C5BA(H5BA), C4BA(H4BA), C3BA(H3BA), C2BA(H2BA), C1BA(H1BA), C59(H59), C13(H13),
  C12(H12), C11(H11), C10(H10), C9(H9), C36(H36), C37(H37), C38(H38), C39(H39),
 C40(H40), C91(H91)
5.c Fitted hexagon refined as free rotating group:
 C62(C3AA,C60,C89,C4AA,C0AA), C66(C70,C71,C69,C68,C67), C1AA(C5AA,C6AA,C7AA,
 C8AA,C9AA), C0BA(C5BA,C4BA,C3BA,C2BA,C1BA), C8(C13,C12,C11,C10,C9)
5.d Idealised Me refined as rotating group:
 C57(H57A,H57B,H57C), C56(H56A,H56B,H56C), C58(H58A,H58B,H58C), C55(H55A,H55B,
 H55C), C73(H73A,H73B,H73C), C86(H86A,H86B,H86C), C2AA(H2AA,H2AB,H2AC)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'
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 -0.39794(2) -0.33868(2) -0.52824(6) 0.02283(7) Uani 1 1 d . . . . .
O4 O -0.4102(2) -0.2327(4) -0.6056(2) 0.0302(10) Uani 1 1 d . . . . .
C63 C -0.5077(3) -0.1893(6) -0.5207(4) 0.0308(17) Uani 1 1 d . . . . .
O5 O -0.3328(3) -0.4416(6) -0.2985(2) 0.0459(14) Uani 1 1 d . . . . .
C53 C -0.3787(3) -0.0596(6) -0.4320(3) 0.0276(13) Uani 1 1 d . . . . .
N2 N -0.5026(2) -0.6188(5) -0.5166(2) 0.0234(12) Uani 1 1 d . . . . .
C18 C -0.6134(4) -0.8054(7) -0.6977(4) 0.0426(19) Uani 1 1 d . . . . .
H18 H -0.637477 -0.845816 -0.724791 0.051 Uiso 1 1 calc R U . . .
C15 C -0.5427(3) -0.6874(6) -0.6177(3) 0.0277(13) Uani 1 1 d . . . . .
C14 C -0.5071(3) -0.6193(6) -0.5793(3) 0.0268(13) Uani 1 1 d . . . . .
N4 N -0.2665(2) -0.1070(4) -0.5409(2) 0.0228(12) Uani 1 1 d . . . . .
C57 C -0.4570(3) -0.6721(6) -0.2753(3) 0.0350(16) Uani 1 1 d . . . . .
H57A H -0.459929 -0.731341 -0.305998 0.053 Uiso 1 1 calc R U . . .
H57B H -0.492615 -0.626810 -0.275110 0.053 Uiso 1 1 calc R U . . .
H57C H -0.451580 -0.707419 -0.236026 0.053 Uiso 1 1 calc R U . . .
C23 C -0.4299(4) -0.5257(8) -0.7845(4) 0.0436(19) Uani 1 1 d . . . . .
H23 H -0.418777 -0.529487 -0.825376 0.052 Uiso 1 1 calc R U . . .
C19 C -0.5711(4) -0.7338(6) -0.7196(3) 0.0371(17) Uani 1 1 d . . . . .
H19 H -0.566670 -0.725325 -0.761589 0.045 Uiso 1 1 calc R U . . .
O8 O -0.2613(2) -0.6217(4) -0.6611(3) 0.0347(11) Uani 1 1 d . . . . .
C62 C -0.5667(3) -0.1676(7) -0.4950(2) 0.0597(8) Uani 1 1 d DG . . . .
C3AA C -0.6052(4) -0.0786(7) -0.5042(4) 0.0597(8) Uani 0.3333 1 d G . P A 2
H3AA H -0.595127 -0.017962 -0.530192 0.072 Uiso 0.3333 1 calc R U P A 2
C60 C -0.6585(3) -0.0783(7) -0.4752(4) 0.0597(8) Uani 1 1 d DG . . A .
H60A H -0.684865 -0.017427 -0.481471 0.072 Uiso 0.3333 1 calc R U P B 2
H60 H -0.691963 -0.032041 -0.479830 0.072 Uiso 0.6667 1 calc R U P C 1
C89 C -0.6733(4) -0.1670(11) -0.4372(6) 0.0597(8) Uani 0.3333 1 d G . P A 2
H89 H -0.709747 -0.166788 -0.417371 0.072 Uiso 0.3333 1 calc R U P A 2
C4AA C -0.6348(5) -0.2560(11) -0.4280(8) 0.0597(8) Uani 0.3333 1 d DG . P A 2
C0AA C -0.5815(5) -0.2564(8) -0.4570(6) 0.0597(8) Uani 0.3333 1 d G . P A 2
H0AA H -0.555153 -0.317222 -0.450711 0.072 Uiso 0.3333 1 calc R U P A 2
C61 C -0.6094(5) -0.0884(14) -0.5142(7) 0.0597(8) Uani 0.6667 1 d . . P A 1
H61 H -0.605635 -0.045533 -0.549983 0.072 Uiso 0.6667 1 calc R U P A 1
N3 N -0.3425(2) -0.2068(5) -0.5070(2) 0.0251(11) Uani 1 1 d . . . . .
C29 C -0.3166(3) -0.5037(5) -0.5924(3) 0.0249(13) Uani 1 1 d . . . . .
H29 H -0.343001 -0.563617 -0.584324 0.030 Uiso 1 1 calc R U . . .
C66 C -0.4324(2) -0.0690(4) -0.6599(2) 0.0387(7) Uani 1 1 d DG . . . .
C70 C -0.3869(3) -0.1097(5) -0.6946(3) 0.0387(7) Uani 0.6667 1 d G . P D 1
H70 H -0.369293 -0.180259 -0.685066 0.046 Uiso 0.6667 1 calc R U P D 1
C71 C -0.3673(3) -0.0470(6) -0.7432(3) 0.0387(7) Uani 0.6667 1 d G . P D 1
C69 C -0.3931(3) 0.0563(6) -0.7572(3) 0.0387(7) Uani 0.6667 1 d G . P D 1
H69 H -0.379663 0.099120 -0.790436 0.046 Uiso 0.6667 1 calc R U P D 1
C68 C -0.4386(3) 0.0970(4) -0.7225(2) 0.0387(7) Uani 1 1 d G . . D .
H68 H -0.456198 0.167554 -0.731994 0.046 Uiso 0.6667 1 calc R U P E 1
H68A H -0.450207 0.170232 -0.735543 0.046 Uiso 0.3333 1 calc R U P F 2
C67 C -0.4582(2) 0.0343(4) -0.6738(2) 0.0387(7) Uani 1 1 d G . . D .
H67 H -0.489280 0.062082 -0.650088 0.046 Uiso 1 1 calc R U . . .
C16 C -0.5868(3) -0.7621(6) -0.5967(3) 0.0326(15) Uani 1 1 d . . . . .
H16 H -0.592454 -0.772330 -0.554893 0.039 Uiso 1 1 calc R U . . .
C64 C -0.4917(3) -0.1255(7) -0.5704(4) 0.0365(16) Uani 1 1 d . . . . .
H64 H -0.514347 -0.060166 -0.579042 0.044 Uiso 1 1 calc R U . . .
C28 C -0.3254(3) -0.3963(5) -0.5654(3) 0.0227(12) Uani 1 1 d . . . . .
N1 N -0.4470(2) -0.4789(5) -0.5504(2) 0.0235(10) Uani 1 1 d . . . . .
C24 C -0.4022(3) -0.4485(7) -0.7456(4) 0.0392(17) Uani 1 1 d . . . . .
H24 H -0.373287 -0.398747 -0.760744 0.047 Uiso 1 1 calc R U . . .
C46 C -0.3234(3) 0.2470(7) -0.4337(4) 0.0406(18) Uani 1 1 d . . . . .
H46 H -0.350406 0.280704 -0.407041 0.049 Uiso 1 1 calc R U . . .
C3 C -0.3645(3) -0.4607(6) -0.3486(3) 0.0325(15) Uani 1 1 d . . . . .
C20 C -0.5339(3) -0.6720(6) -0.6801(3) 0.0289(14) Uani 1 1 d . . . . .
C33 C -0.2820(3) -0.3127(5) -0.5747(3) 0.0240(13) Uani 1 1 d . . . . .
C26 C -0.4591(3) -0.5203(6) -0.6626(3) 0.0257(13) Uani 1 1 d . . . . .
O3 O -0.4799(2) -0.2715(4) -0.4980(2) 0.0303(10) Uani 1 1 d . . . . .
C54 C -0.3429(3) -0.0996(5) -0.4798(3) 0.0264(13) Uani 1 1 d . . . . .
C41 C -0.2971(3) -0.0367(5) -0.5014(3) 0.0247(13) Uani 1 1 d . . . . .
C50 C -0.4380(4) 0.0244(8) -0.3321(4) 0.0427(19) Uani 1 1 d . . . . .
H50 H -0.457973 0.051916 -0.297836 0.051 Uiso 1 1 calc R U . . .
C25 C -0.4166(3) -0.4447(6) -0.6862(3) 0.0306(14) Uani 1 1 d . . . . .
H25 H -0.398245 -0.391419 -0.660521 0.037 Uiso 1 1 calc R U . . .
C65 C -0.4447(3) -0.1489(6) -0.6095(3) 0.0303(14) Uani 1 1 d . . . . .
C17 C -0.6210(4) -0.8191(7) -0.6367(4) 0.0381(17) Uani 1 1 d . . . . .
H17 H -0.650320 -0.868762 -0.622448 0.046 Uiso 1 1 calc R U . . .
C5 C -0.4444(3) -0.5693(6) -0.3903(3) 0.0278(14) Uani 1 1 d . . . . .
H5 H -0.474621 -0.623454 -0.386096 0.033 Uiso 1 1 calc R U . . .
C7 C -0.4646(3) -0.5347(6) -0.5013(3) 0.0238(12) Uani 1 1 d . . . . .
C1AA C -0.5279(5) -0.6992(7) -0.4781(5) 0.0355(10) Uani 0.6667 1 d G . P G 2
C5AA C -0.5763(4) -0.6737(6) -0.4436(5) 0.0355(10) Uani 0.6667 1 d G . P G 2
H5AA H -0.593115 -0.600202 -0.445559 0.043 Uiso 0.6667 1 calc R U P G 2
C6AA C -0.6001(3) -0.7559(7) -0.4064(4) 0.0355(10) Uani 0.6667 1 d G . P G 2
H6AA H -0.633210 -0.738522 -0.382818 0.043 Uiso 0.6667 1 calc R U P G 2
C7AA C -0.5755(3) -0.8635(6) -0.4036(3) 0.0355(10) Uani 0.6667 1 d G . P G 2
H7AA H -0.591777 -0.919638 -0.378088 0.043 Uiso 0.6667 1 calc R U P G 2
C8AA C -0.5271(3) -0.8889(6) -0.4380(4) 0.0355(10) Uani 0.6667 1 d G . P G 2
H8AA H -0.510247 -0.962435 -0.436098 0.043 Uiso 0.6667 1 calc R U P G 2
C9AA C -0.5033(4) -0.8067(8) -0.4753(4) 0.0355(10) Uani 0.6667 1 d G . P G 2
H9AA H -0.470151 -0.824116 -0.498839 0.043 Uiso 0.6667 1 calc R U P G 2
C21 C -0.4888(3) -0.5953(6) -0.7026(3) 0.0311(14) Uani 1 1 d . . . . .
C22 C -0.4726(4) -0.5949(7) -0.7635(3) 0.0380(17) Uani 1 1 d . . . . .
H22 H -0.491978 -0.644240 -0.790524 0.046 Uiso 1 1 calc R U . . .
C43 C -0.2455(3) 0.1524(5) -0.5137(3) 0.0321(17) Uani 1 1 d . . . . .
H43 H -0.218437 0.119993 -0.540791 0.039 Uiso 1 1 calc R U . . .
C49 C -0.3991(3) 0.0930(7) -0.3609(4) 0.0400(18) Uani 1 1 d . . . . .
H49 H -0.392178 0.167363 -0.346128 0.048 Uiso 1 1 calc R U . . .
C1 C -0.3936(3) -0.4257(6) -0.4519(3) 0.0239(12) Uani 1 1 d . . . . .
C32 C -0.2340(3) -0.3336(5) -0.6119(3) 0.0245(13) Uani 1 1 d . . . . .
H32 H -0.205331 -0.276685 -0.617483 0.029 Uiso 1 1 calc R U . . .
O6 O -0.4092(2) -0.6011(6) -0.2882(3) 0.0450(15) Uani 1 1 d . . . . .
C2 C -0.3579(3) -0.4029(6) -0.4021(3) 0.0294(14) Uani 1 1 d . . . . .
H2 H -0.328702 -0.346467 -0.405336 0.035 Uiso 1 1 calc R U . . .
C52 C -0.4191(3) -0.1272(6) -0.4009(3) 0.0289(14) Uani 1 1 d . . . . .
H52 H -0.425934 -0.202858 -0.413849 0.035 Uiso 1 1 calc R U . . .
C56 C -0.3064(4) -0.7066(7) -0.6583(4) 0.0427(19) Uani 1 1 d . . . . .
H56A H -0.295732 -0.771286 -0.683617 0.064 Uiso 1 1 calc R U . . .
H56B H -0.342871 -0.673850 -0.672618 0.064 Uiso 1 1 calc R U . . .
H56C H -0.311067 -0.732147 -0.616886 0.064 Uiso 1 1 calc R U . . .
C51 C -0.4486(3) -0.0859(7) -0.3527(3) 0.0354(16) Uani 1 1 d . . . . .
H51 H -0.476414 -0.132241 -0.333047 0.042 Uiso 1 1 calc R U . . .
C30 C -0.2703(3) -0.5233(6) -0.6303(3) 0.0263(13) Uani 1 1 d . . . . .
C4 C -0.4074(3) -0.5459(6) -0.3431(3) 0.0290(14) Uani 1 1 d . . . . .
C44 C -0.2428(4) 0.2668(6) -0.5011(4) 0.0389(17) Uani 1 1 d . . . . .
H44 H -0.214206 0.313181 -0.519482 0.047 Uiso 1 1 calc R U . . .
C58 C -0.2939(5) -0.3475(10) -0.3005(5) 0.065(3) Uani 1 1 d . . . . .
H58A H -0.262445 -0.363920 -0.328680 0.097 Uiso 1 1 calc R U . . .
H58B H -0.277753 -0.334313 -0.260592 0.097 Uiso 1 1 calc R U . . .
H58C H -0.314846 -0.279555 -0.313775 0.097 Uiso 1 1 calc R U . . .
C45 C -0.2832(4) 0.3146(7) -0.4605(4) 0.044(2) Uani 1 1 d . . . . .
H45 H -0.282196 0.393572 -0.451919 0.053 Uiso 1 1 calc R U . . .
C42 C -0.2883(3) 0.0821(6) -0.4868(3) 0.0267(13) Uani 1 1 d . . . . .
C34 C -0.2949(2) -0.2085(5) -0.5426(3) 0.0224(14) Uani 1 1 d . . . . .
O7 O -0.1847(2) -0.4633(4) -0.6803(3) 0.0363(12) Uani 1 1 d . . . . .
C31 C -0.2288(3) -0.4366(6) -0.6403(3) 0.0266(13) Uani 1 1 d . . . . .
C27 C -0.4712(3) -0.5336(5) -0.5995(3) 0.0241(12) Uani 1 1 d . . . . .
C0BA C -0.2170(10) -0.079(3) -0.5711(10) 0.025(5) Uiso 0.3333 1 d G . P H 2
C5BA C -0.1593(11) -0.090(2) -0.5544(8) 0.051(9) Uiso 0.3333 1 d G . P H 2
H5BA H -0.149678 -0.109652 -0.514341 0.061 Uiso 0.3333 1 calc R U P H 2
C4BA C -0.1156(8) -0.073(2) -0.5962(12) 0.048(7) Uiso 0.3333 1 d G . P H 2
H4BA H -0.076164 -0.080452 -0.584791 0.057 Uiso 0.3333 1 calc R U P H 2
C3BA C -0.1297(10) -0.044(2) -0.6548(10) 0.069(10) Uiso 0.3333 1 d G . P H 2
H3BA H -0.099811 -0.032326 -0.683415 0.082 Uiso 0.3333 1 calc R U P H 2
C2BA C -0.1874(12) -0.033(2) -0.6716(8) 0.050(7) Uiso 0.3333 1 d G . P H 2
H2BA H -0.196972 -0.013399 -0.711591 0.060 Uiso 0.3333 1 calc R U P H 2
C1BA C -0.2310(8) -0.050(3) -0.6297(12) 0.067(12) Uiso 0.3333 1 d G . P H 2
H1BA H -0.270487 -0.042599 -0.641142 0.080 Uiso 0.3333 1 calc R U P H 2
C6 C -0.4362(3) -0.5109(6) -0.4450(3) 0.0245(12) Uani 1 1 d . . . . .
C55 C -0.1375(3) -0.3860(7) -0.6837(4) 0.0408(18) Uani 1 1 d . . . . .
H55A H -0.108409 -0.415307 -0.711576 0.061 Uiso 1 1 calc R U . . .
H55B H -0.120185 -0.377181 -0.643917 0.061 Uiso 1 1 calc R U . . .
H55C H -0.151500 -0.312098 -0.697829 0.061 Uiso 1 1 calc R U . . .
C47 C -0.3266(3) 0.1274(6) -0.4442(3) 0.0313(14) Uani 1 1 d . . . . .
C48 C -0.3685(3) 0.0545(6) -0.4132(3) 0.0319(15) Uani 1 1 d . . . . .
C59 C -0.6450(6) -0.1535(11) -0.4287(5) 0.0597(8) Uani 0.6667 1 d D . P A 1
H59 H -0.671865 -0.163645 -0.396981 0.072 Uiso 0.6667 1 calc R U P A 1
O2 O -0.2882(6) -0.1758(11) -0.7661(5) 0.073(3) Uani 0.6667 1 d . . P D 1
O1 O -0.2973(4) -0.0445(11) -0.8315(4) 0.064(3) Uani 0.6667 1 d D . P D 1
C73 C -0.2409(7) -0.2185(17) -0.7955(8) 0.072(5) Uani 0.6667 1 d . . P D 1
H73A H -0.234930 -0.176069 -0.832733 0.108 Uiso 0.6667 1 calc R U P D 1
H73B H -0.247487 -0.298753 -0.804805 0.108 Uiso 0.6667 1 calc R U P D 1
H73C H -0.206576 -0.211092 -0.770036 0.108 Uiso 0.6667 1 calc R U P D 1
C72 C -0.3141(7) -0.0830(15) -0.7871(6) 0.060(4) Uani 0.6667 1 d D . P D 1
O9 O -0.7105(8) -0.3265(15) -0.3526(9) 0.046(3) Uiso 0.3333 1 d . . P A 2
O10 O -0.6506(7) -0.4513(13) -0.3958(7) 0.030(3) Uiso 0.3333 1 d . . P A 2
S2 S -0.3812(2) -0.0986(5) -0.7120(2) 0.0387(7) Uani 0.3333 1 d D . P D 2
C87 C -0.6685(9) -0.3520(16) -0.3926(9) 0.030(3) Uiso 0.3333 1 d D . P A 2
C86 C -0.7393(10) -0.426(2) -0.3247(11) 0.046(3) Uiso 0.3333 1 d D . P A 2
H86A H -0.779140 -0.431862 -0.339614 0.069 Uiso 0.3333 1 calc R U P A 2
H86B H -0.739913 -0.416429 -0.281122 0.069 Uiso 0.3333 1 calc R U P A 2
H86C H -0.717963 -0.495177 -0.334905 0.069 Uiso 0.3333 1 calc R U P A 2
C8 C -0.5331(9) -0.6910(16) -0.4744(10) 0.0355(10) Uani 0.3333 1 d G . P G 1
C13 C -0.5819(9) -0.6437(12) -0.4477(10) 0.0355(10) Uani 0.3333 1 d G . P G 1
H13 H -0.592802 -0.567833 -0.456828 0.043 Uiso 0.3333 1 calc R U P G 1
C12 C -0.6146(7) -0.7072(14) -0.4077(8) 0.0355(10) Uani 0.3333 1 d G . P G 1
H12 H -0.647933 -0.674839 -0.389428 0.043 Uiso 0.3333 1 calc R U P G 1
C11 C -0.5986(7) -0.8182(13) -0.3943(7) 0.0355(10) Uani 0.3333 1 d G . P G 1
H11 H -0.621025 -0.861595 -0.366952 0.043 Uiso 0.3333 1 calc R U P G 1
C10 C -0.5499(7) -0.8655(11) -0.4210(8) 0.0355(10) Uani 0.3333 1 d G . P G 1
H10 H -0.538985 -0.941347 -0.411875 0.043 Uiso 0.3333 1 calc R U P G 1
C9 C -0.5172(7) -0.8020(16) -0.4610(8) 0.0355(10) Uani 0.3333 1 d G . P G 1
H9 H -0.483854 -0.834342 -0.479275 0.043 Uiso 0.3333 1 calc R U P G 1
C35 C -0.2140(7) -0.0847(17) -0.5743(7) 0.0269(11) Uani 0.6667 1 d . . P H 1
C36 C -0.2144(6) -0.0517(10) -0.6318(5) 0.0269(11) Uani 0.6667 1 d . . P H 1
H36 H -0.250054 -0.036697 -0.651401 0.032 Uiso 0.6667 1 calc R U P H 1
C37 C -0.1624(6) -0.0394(10) -0.6625(5) 0.0269(11) Uani 0.6667 1 d . . P H 1
H37 H -0.162525 -0.015137 -0.703011 0.032 Uiso 0.6667 1 calc R U P H 1
C38 C -0.1107(5) -0.0625(9) -0.6340(5) 0.0269(11) Uani 0.6667 1 d . . P H 1
H38 H -0.075541 -0.058729 -0.655917 0.032 Uiso 0.6667 1 calc R U P H 1
C39 C -0.1094(5) -0.0921(9) -0.5719(5) 0.0269(11) Uani 0.6667 1 d . . P H 1
H39 H -0.073621 -0.104256 -0.551846 0.032 Uiso 0.6667 1 calc R U P H 1
C40 C -0.1617(5) -0.1027(10) -0.5419(5) 0.0269(11) Uani 0.6667 1 d . . P H 1
H40 H -0.162589 -0.121575 -0.500580 0.032 Uiso 0.6667 1 calc R U P H 1
C91 C -0.3975(11) 0.0246(15) -0.7469(11) 0.0387(7) Uani 0.3333 1 d D . P D 2
H91 H -0.378592 0.044188 -0.783268 0.046 Uiso 0.3333 1 calc R U P D 2
S1 S -0.57939(16) -0.2297(4) -0.42771(15) 0.0597(8) Uani 0.6667 1 d D . P A 1
O1AA O -0.7211(9) -0.4527(18) -0.3557(9) 0.082(5) Uiso 0.45 1 d D . P I 1
H1AA H -0.717463 -0.391969 -0.378348 0.124 Uiso 0.45 1 d R U P I 1
C2AA C -0.7593(10) -0.471(2) -0.3051(10) 0.061(6) Uiso 0.45 1 d D . P I 1
H2AA H -0.799664 -0.468369 -0.318607 0.092 Uiso 0.45 1 calc R U P I 1
H2AB H -0.752789 -0.411458 -0.275188 0.092 Uiso 0.45 1 calc R U P I 1
H2AC H -0.751211 -0.545341 -0.287327 0.092 Uiso 0.45 1 calc R U P I 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'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Ir1 O3 85.61(18) . . ?
N3 Ir1 O4 80.2(2) . . ?
N3 Ir1 O3 101.30(19) . . ?
C28 Ir1 O4 88.5(2) . . ?
C28 Ir1 N3 80.3(2) . . ?
C28 Ir1 N1 95.1(2) . . ?
C28 Ir1 O3 173.5(2) . . ?
C28 Ir1 C1 98.0(2) . . ?
N1 Ir1 O4 101.5(2) . . ?
N1 Ir1 N3 175.0(2) . . ?
N1 Ir1 O3 83.53(19) . . ?
C1 Ir1 O4 173.3(2) . . ?
C1 Ir1 N3 99.1(2) . . ?
C1 Ir1 N1 79.7(2) . . ?
C1 Ir1 O3 88.0(2) . . ?
C65 O4 Ir1 126.0(5) . . ?
C64 C63 C62 117.0(6) . . ?
O3 C63 C62 115.9(7) . . ?
O3 C63 C64 126.7(6) . . ?
C3 O5 C58 116.2(7) . . ?
C52 C53 C54 124.3(6) . . ?
C52 C53 C48 119.8(6) . . ?
C48 C53 C54 115.7(6) . . ?
C14 N2 C1AA 125.3(7) . . ?
C14 N2 C8 127.6(12) . . ?
C7 N2 C14 107.4(5) . . ?
C7 N2 C1AA 126.9(7) . . ?
C7 N2 C8 124.9(12) . . ?
C19 C18 H18 119.7 . . ?
C19 C18 C17 120.7(7) . . ?
C17 C18 H18 119.7 . . ?
C16 C15 C14 123.9(7) . . ?
C20 C15 C14 115.7(6) . . ?
C20 C15 C16 120.3(7) . . ?
N2 C14 C15 129.8(6) . . ?
C27 C14 N2 106.3(6) . . ?
C27 C14 C15 123.8(7) . . ?
C41 N4 C35 129.7(9) . . ?
C34 N4 C41 107.1(5) . . ?
C34 N4 C0BA 126.8(14) . . ?
C34 N4 C35 123.2(9) . . ?
C0BA N4 C41 126.0(15) . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
O6 C57 H57A 109.5 . . ?
O6 C57 H57B 109.5 . . ?
O6 C57 H57C 109.5 . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.1(7) . . ?
C18 C19 H19 119.4 . . ?
C18 C19 C20 121.2(7) . . ?
C20 C19 H19 119.4 . . ?
C30 O8 C56 117.2(6) . . ?
C63 C62 S1 115.0(5) . . ?
C3AA C62 C63 130.8(5) . . ?
C3AA C62 C0AA 120.0 . . ?
C0AA C62 C63 109.2(5) . . ?
C61 C62 C63 128.7(8) . . ?
C61 C62 S1 115.4(7) . . ?
C62 C3AA H3AA 120.0 . . ?
C62 C3AA C60 120.0 . . ?
C60 C3AA H3AA 120.0 . . ?
C3AA C60 H60A 120.0 . . ?
C89 C60 C3AA 120.0 . . ?
C89 C60 H60A 120.0 . . ?
C61 C60 H60 128.6 . . ?
C59 C60 H60 128.6 . . ?
C59 C60 C61 102.8(10) . . ?
C60 C89 H89 120.0 . . ?
C60 C89 C4AA 120.0 . . ?
C4AA C89 H89 120.0 . . ?
C89 C4AA C0AA 120.0 . . ?
C89 C4AA C87 107.3(10) . . ?
C0AA C4AA C87 131.7(10) . . ?
C62 C0AA H0AA 120.0 . . ?
C4AA C0AA C62 120.0 . . ?
C4AA C0AA H0AA 120.0 . . ?
C62 C61 C60 114.8(12) . . ?
C62 C61 H61 122.6 . . ?
C60 C61 H61 122.6 . . ?
C54 N3 Ir1 140.5(4) . . ?
C34 N3 Ir1 110.8(4) . . ?
C34 N3 C54 105.9(5) . . ?
C28 C29 H29 119.3 . . ?
C30 C29 H29 119.3 . . ?
C30 C29 C28 121.5(6) . . ?
C70 C66 C67 120.0 . . ?
C70 C66 C65 110.3(4) . . ?
C67 C66 C65 129.7(4) . . ?
C67 C66 S2 109.0(3) . . ?
C65 C66 S2 121.3(4) . . ?
C66 C70 H70 120.0 . . ?
C71 C70 C66 120.0 . . ?
C71 C70 H70 120.0 . . ?
C70 C71 C69 120.0 . . ?
C70 C71 C72 125.4(6) . . ?
C69 C71 C72 114.6(6) . . ?
C71 C69 H69 120.0 . . ?
C68 C69 C71 120.0 . . ?
C68 C69 H69 120.0 . . ?
C69 C68 H68 120.0 . . ?
C69 C68 C67 120.0 . . ?
C67 C68 H68 120.0 . . ?
C67 C68 H68A 129.1 . . ?
C91 C68 H68A 129.1 . . ?
C91 C68 C67 101.8(7) . . ?
C66 C67 H67 120.0 . . ?
C68 C67 C66 120.0 . . ?
C68 C67 H67 120.0 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 119.9(7) . . ?
C17 C16 H16 120.0 . . ?
C63 C64 H64 116.9 . . ?
C63 C64 C65 126.1(7) . . ?
C65 C64 H64 116.9 . . ?
C29 C28 Ir1 127.2(5) . . ?
C29 C28 C33 117.0(6) . . ?
C33 C28 Ir1 114.8(4) . . ?
C7 N1 Ir1 111.3(4) . . ?
C7 N1 C27 107.2(5) . . ?
C27 N1 Ir1 141.4(5) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.5(8) . . ?
C25 C24 H24 119.8 . . ?
C45 C46 H46 118.6 . . ?
C45 C46 C47 122.7(7) . . ?
C47 C46 H46 118.6 . . ?
O5 C3 C2 124.9(7) . . ?
O5 C3 C4 115.1(6) . . ?
C2 C3 C4 120.0(6) . . ?
C15 C20 C19 117.0(7) . . ?
C15 C20 C21 121.1(6) . . ?
C19 C20 C21 121.9(7) . . ?
C28 C33 C34 111.6(5) . . ?
C32 C33 C28 121.4(6) . . ?
C32 C33 C34 127.0(6) . . ?
C25 C26 C21 119.0(6) . . ?
C25 C26 C27 124.2(6) . . ?
C21 C26 C27 116.7(6) . . ?
C63 O3 Ir1 126.8(5) . . ?
N3 C54 C53 128.6(6) . . ?
C41 C54 C53 121.9(6) . . ?
C41 C54 N3 109.1(5) . . ?
N4 C41 C42 129.9(6) . . ?
C54 C41 N4 106.8(5) . . ?
C54 C41 C42 123.1(6) . . ?
C49 C50 H50 119.8 . . ?
C49 C50 C51 120.5(7) . . ?
C51 C50 H50 119.8 . . ?
C24 C25 C26 120.4(7) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
O4 C65 C66 115.0(6) . . ?
O4 C65 C64 126.0(7) . . ?
C64 C65 C66 119.1(6) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 C18 120.9(8) . . ?
C16 C17 H17 119.5 . . ?
C4 C5 H5 120.7 . . ?
C4 C5 C6 118.6(6) . . ?
C6 C5 H5 120.7 . . ?
N2 C7 C6 130.5(6) . . ?
N1 C7 N2 110.2(5) . . ?
N1 C7 C6 118.6(6) . . ?
C5AA C1AA N2 121.9(7) . . ?
C5AA C1AA C9AA 120.0 . . ?
C9AA C1AA N2 118.1(7) . . ?
C1AA C5AA H5AA 120.0 . . ?
C6AA C5AA C1AA 120.0 . . ?
C6AA C5AA H5AA 120.0 . . ?
C5AA C6AA H6AA 120.0 . . ?
C5AA C6AA C7AA 120.0 . . ?
C7AA C6AA H6AA 120.0 . . ?
C6AA C7AA H7AA 120.0 . . ?
C8AA C7AA C6AA 120.0 . . ?
C8AA C7AA H7AA 120.0 . . ?
C7AA C8AA H8AA 120.0 . . ?
C7AA C8AA C9AA 120.0 . . ?
C9AA C8AA H8AA 120.0 . . ?
C1AA C9AA H9AA 120.0 . . ?
C8AA C9AA C1AA 120.0 . . ?
C8AA C9AA H9AA 120.0 . . ?
C26 C21 C20 120.4(6) . . ?
C22 C21 C20 121.4(7) . . ?
C22 C21 C26 118.2(7) . . ?
C23 C22 C21 121.7(8) . . ?
C23 C22 H22 119.1 . . ?
C21 C22 H22 119.1 . . ?
C44 C43 H43 119.5 . . ?
C44 C43 C42 121.0(7) . . ?
C42 C43 H43 119.5 . . ?
C50 C49 H49 119.4 . . ?
C50 C49 C48 121.3(7) . . ?
C48 C49 H49 119.4 . . ?
C2 C1 Ir1 127.4(5) . . ?
C2 C1 C6 117.1(6) . . ?
C6 C1 Ir1 115.1(5) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 C33 119.7(6) . . ?
C31 C32 H32 120.1 . . ?
C4 O6 C57 118.7(6) . . ?
C3 C2 C1 121.6(6) . . ?
C3 C2 H2 119.2 . . ?
C1 C2 H2 119.2 . . ?
C53 C52 H52 119.4 . . ?
C51 C52 C53 121.2(7) . . ?
C51 C52 H52 119.4 . . ?
O8 C56 H56A 109.5 . . ?
O8 C56 H56B 109.5 . . ?
O8 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C50 C51 H51 119.9 . . ?
C52 C51 C50 120.2(7) . . ?
C52 C51 H51 119.9 . . ?
O8 C30 C29 124.7(6) . . ?
O8 C30 C31 115.4(6) . . ?
C29 C30 C31 119.9(6) . . ?
C5 C4 C3 120.4(6) . . ?
C5 C4 O6 124.1(6) . . ?
O6 C4 C3 115.5(6) . . ?
C43 C44 H44 120.4 . . ?
C43 C44 C45 119.3(7) . . ?
C45 C44 H44 120.4 . . ?
O5 C58 H58A 109.5 . . ?
O5 C58 H58B 109.5 . . ?
O5 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C46 C45 C44 119.8(7) . . ?
C46 C45 H45 120.1 . . ?
C44 C45 H45 120.1 . . ?
C43 C42 C41 124.2(6) . . ?
C47 C42 C41 115.5(6) . . ?
C47 C42 C43 120.2(6) . . ?
N4 C34 C33 131.0(5) . . ?
N3 C34 N4 111.0(5) . . ?
N3 C34 C33 117.9(6) . . ?
C31 O7 C55 116.7(5) . . ?
C32 C31 C30 120.3(6) . . ?
C32 C31 O7 124.0(6) . . ?
O7 C31 C30 115.7(6) . . ?
C14 C27 N1 108.8(6) . . ?
C14 C27 C26 121.0(6) . . ?
N1 C27 C26 129.9(6) . . ?
N4 C0BA C5BA 130.2(19) . . ?
N4 C0BA C1BA 109.1(19) . . ?
C5BA C0BA C1BA 120.0 . . ?
C0BA C5BA H5BA 120.0 . . ?
C0BA C5BA C4BA 120.0 . . ?
C4BA C5BA H5BA 120.0 . . ?
C5BA C4BA H4BA 120.0 . . ?
C3BA C4BA C5BA 120.0 . . ?
C3BA C4BA H4BA 120.0 . . ?
C4BA C3BA H3BA 120.0 . . ?
C2BA C3BA C4BA 120.0 . . ?
C2BA C3BA H3BA 120.0 . . ?
C3BA C2BA H2BA 120.0 . . ?
C3BA C2BA C1BA 120.0 . . ?
C1BA C2BA H2BA 120.0 . . ?
C0BA C1BA H1BA 120.0 . . ?
C2BA C1BA C0BA 120.0 . . ?
C2BA C1BA H1BA 120.0 . . ?
C5 C6 C7 126.6(6) . . ?
C1 C6 C5 122.2(6) . . ?
C1 C6 C7 111.0(6) . . ?
O7 C55 H55A 109.5 . . ?
O7 C55 H55B 109.5 . . ?
O7 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C46 C47 C48 122.3(7) . . ?
C42 C47 C46 116.9(7) . . ?
C42 C47 C48 120.8(6) . . ?
C53 C48 C49 117.0(7) . . ?
C53 C48 C47 121.5(6) . . ?
C49 C48 C47 121.5(7) . . ?
C60 C59 H59 119.2 . . ?
C60 C59 S1 121.6(9) . . ?
S1 C59 H59 119.2 . . ?
C72 O2 C73 119.3(14) . . ?
O2 C73 H73A 109.5 . . ?
O2 C73 H73B 109.5 . . ?
O2 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
O2 C72 C71 109.9(10) . . ?
O1 C72 C71 131.9(15) . . ?
O1 C72 O2 118.2(16) . . ?
C87 O9 C86 115.1(17) . . ?
C91 S2 C66 89.2(9) . . ?
O9 C87 C4AA 121.6(16) . . ?
O10 C87 C4AA 118.7(16) . . ?
O10 C87 O9 119.0(16) . . ?
O9 C86 H86A 109.5 . . ?
O9 C86 H86B 109.5 . . ?
O9 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C13 C8 N2 115.9(13) . . ?
C13 C8 C9 120.0 . . ?
C9 C8 N2 124.1(13) . . ?
C8 C13 H13 120.0 . . ?
C12 C13 C8 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C12 H12 120.0 . . ?
C11 C12 C13 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C11 H11 120.0 . . ?
C12 C11 C10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C10 H10 120.0 . . ?
C9 C10 C11 120.0 . . ?
C9 C10 H10 120.0 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0 . . ?
C10 C9 H9 120.0 . . ?
C36 C35 N4 122.8(13) . . ?
C36 C35 C40 122.3(11) . . ?
C40 C35 N4 115.0(11) . . ?
C35 C36 H36 120.0 . . ?
C35 C36 C37 119.9(13) . . ?
C37 C36 H36 120.0 . . ?
C36 C37 H37 120.1 . . ?
C38 C37 C36 119.9(10) . . ?
C38 C37 H37 120.1 . . ?
C37 C38 H38 119.5 . . ?
C37 C38 C39 121.0(9) . . ?
C39 C38 H38 119.5 . . ?
C38 C39 H39 120.9 . . ?
C40 C39 C38 118.1(10) . . ?
C40 C39 H39 120.9 . . ?
C35 C40 H40 120.7 . . ?
C39 C40 C35 118.7(11) . . ?
C39 C40 H40 120.7 . . ?
C68 C91 S2 119.8(15) . . ?
C68 C91 H91 120.1 . . ?
S2 C91 H91 120.1 . . ?
C62 S1 C59 85.3(5) . . ?
C2AA O1AA H1AA 128.8 . . ?
O1AA C2AA H2AA 109.5 . . ?
O1AA C2AA H2AB 109.5 . . ?
O1AA C2AA H2AC 109.5 . . ?
H2AA C2AA H2AB 109.5 . . ?
H2AA C2AA H2AC 109.5 . . ?
H2AB C2AA H2AC 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 O4 2.152(5) . ?
Ir1 N3 2.068(6) . ?
Ir1 C28 1.987(6) . ?
Ir1 N1 2.062(6) . ?
Ir1 O3 2.159(5) . ?
Ir1 C1 1.993(7) . ?
O4 C65 1.270(8) . ?
C63 C62 1.499(9) . ?
C63 C64 1.392(12) . ?
C63 O3 1.267(8) . ?
O5 C3 1.356(9) . ?
O5 C58 1.427(11) . ?
C53 C54 1.432(9) . ?
C53 C52 1.408(10) . ?
C53 C48 1.427(10) . ?
N2 C14 1.404(9) . ?
N2 C7 1.367(8) . ?
N2 C1AA 1.405(7) . ?
N2 C8 1.452(11) . ?
C18 H18 0.9500 . ?
C18 C19 1.379(12) . ?
C18 C17 1.383(12) . ?
C15 C14 1.434(10) . ?
C15 C16 1.424(10) . ?
C15 C20 1.421(10) . ?
C14 C27 1.381(9) . ?
N4 C41 1.401(8) . ?
N4 C34 1.364(8) . ?
N4 C0BA 1.368(18) . ?
N4 C35 1.446(13) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C57 O6 1.413(9) . ?
C23 H23 0.9500 . ?
C23 C24 1.412(12) . ?
C23 C22 1.362(12) . ?
C19 H19 0.9500 . ?
C19 C20 1.430(10) . ?
O8 C56 1.443(9) . ?
O8 C30 1.364(8) . ?
C62 C3AA 1.3900 . ?
C62 C0AA 1.3900 . ?
C62 C61 1.423(17) . ?
C62 S1 1.6977(15) . ?
C3AA H3AA 0.9500 . ?
C3AA C60 1.3900 . ?
C60 H60A 0.9500 . ?
C60 H60 0.9500 . ?
C60 C89 1.3900 . ?
C60 C61 1.435(15) . ?
C60 C59 1.4005(15) . ?
C89 H89 0.9500 . ?
C89 C4AA 1.3900 . ?
C4AA C0AA 1.3900 . ?
C4AA C87 1.583(16) . ?
C0AA H0AA 0.9500 . ?
C61 H61 0.9500 . ?
N3 C54 1.401(8) . ?
N3 C34 1.357(8) . ?
C29 H29 0.9500 . ?
C29 C28 1.417(9) . ?
C29 C30 1.381(9) . ?
C66 C70 1.3900 . ?
C66 C67 1.3900 . ?
C66 C65 1.494(8) . ?
C66 S2 1.6948(14) . ?
C70 H70 0.9500 . ?
C70 C71 1.3900 . ?
C71 C69 1.3900 . ?
C71 C72 1.626(17) . ?
C69 H69 0.9500 . ?
C69 C68 1.3900 . ?
C68 H68 0.9500 . ?
C68 H68A 0.9500 . ?
C68 C67 1.3900 . ?
C68 C91 1.39(2) . ?
C67 H67 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.370(11) . ?
C64 H64 0.9500 . ?
C64 C65 1.421(10) . ?
C28 C33 1.422(9) . ?
N1 C7 1.342(8) . ?
N1 C27 1.390(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.370(11) . ?
C46 H46 0.9500 . ?
C46 C45 1.360(12) . ?
C46 C47 1.430(10) . ?
C3 C2 1.383(10) . ?
C3 C4 1.415(10) . ?
C20 C21 1.466(10) . ?
C33 C32 1.406(9) . ?
C33 C34 1.451(8) . ?
C26 C25 1.424(10) . ?
C26 C21 1.432(10) . ?
C26 C27 1.445(9) . ?
C54 C41 1.379(9) . ?
C41 C42 1.451(9) . ?
C50 H50 0.9500 . ?
C50 C49 1.369(12) . ?
C50 C51 1.401(12) . ?
C25 H25 0.9500 . ?
C17 H17 0.9500 . ?
C5 H5 0.9500 . ?
C5 C4 1.385(10) . ?
C5 C6 1.414(10) . ?
C7 C6 1.446(9) . ?
C1AA C5AA 1.3900 . ?
C1AA C9AA 1.3900 . ?
C5AA H5AA 0.9500 . ?
C5AA C6AA 1.3900 . ?
C6AA H6AA 0.9500 . ?
C6AA C7AA 1.3900 . ?
C7AA H7AA 0.9500 . ?
C7AA C8AA 1.3900 . ?
C8AA H8AA 0.9500 . ?
C8AA C9AA 1.3900 . ?
C9AA H9AA 0.9500 . ?
C21 C22 1.411(10) . ?
C22 H22 0.9500 . ?
C43 H43 0.9500 . ?
C43 C44 1.378(9) . ?
C43 C42 1.421(10) . ?
C49 H49 0.9500 . ?
C49 C48 1.439(10) . ?
C1 C2 1.410(9) . ?
C1 C6 1.413(9) . ?
C32 H32 0.9500 . ?
C32 C31 1.374(9) . ?
O6 C4 1.390(9) . ?
C2 H2 0.9500 . ?
C52 H52 0.9500 . ?
C52 C51 1.364(10) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C51 H51 0.9500 . ?
C30 C31 1.418(9) . ?
C44 H44 0.9500 . ?
C44 C45 1.418(11) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C45 H45 0.9500 . ?
C42 C47 1.405(10) . ?
O7 C31 1.391(8) . ?
O7 C55 1.422(9) . ?
C0BA C5BA 1.3900 . ?
C0BA C1BA 1.3900 . ?
C5BA H5BA 0.9500 . ?
C5BA C4BA 1.3900 . ?
C4BA H4BA 0.9500 . ?
C4BA C3BA 1.3900 . ?
C3BA H3BA 0.9500 . ?
C3BA C2BA 1.3900 . ?
C2BA H2BA 0.9500 . ?
C2BA C1BA 1.3900 . ?
C1BA H1BA 0.9500 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C47 C48 1.467(11) . ?
C59 H59 0.9500 . ?
C59 S1 1.760(14) . ?
O2 C73 1.369(18) . ?
O2 C72 1.332(19) . ?
O1 C72 1.156(15) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
O9 C87 1.35(3) . ?
O9 C86 1.48(3) . ?
O10 C87 1.24(3) . ?
S2 C91 1.690(12) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C8 C13 1.3900 . ?
C8 C9 1.3900 . ?
C13 H13 0.9500 . ?
C13 C12 1.3900 . ?
C12 H12 0.9500 . ?
C12 C11 1.3900 . ?
C11 H11 0.9500 . ?
C11 C10 1.3900 . ?
C10 H10 0.9500 . ?
C10 C9 1.3900 . ?
C9 H9 0.9500 . ?
C35 C36 1.342(15) . ?
C35 C40 1.424(16) . ?
C36 H36 0.9500 . ?
C36 C37 1.388(17) . ?
C37 H37 0.9500 . ?
C37 C38 1.380(17) . ?
C38 H38 0.9500 . ?
C38 C39 1.430(15) . ?
C39 H39 0.9500 . ?
C39 C40 1.387(14) . ?
C40 H40 0.9500 . ?
C91 H91 0.9500 . ?
O1AA H1AA 0.8795 . ?
O1AA C2AA 1.45(2) . ?
C2AA H2AA 0.9800 . ?
C2AA H2AB 0.9800 . ?
C2AA H2AC 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir1 O4 C65 C66 162.1(4) . . . . ?
Ir1 O4 C65 C64 -16.8(10) . . . . ?
Ir1 N3 C54 C53 32.0(12) . . . . ?
Ir1 N3 C54 C41 -155.2(6) . . . . ?
Ir1 N3 C34 N4 163.0(4) . . . . ?
Ir1 N3 C34 C33 -17.6(7) . . . . ?
Ir1 C28 C33 C32 -165.7(5) . . . . ?
Ir1 C28 C33 C34 13.2(7) . . . . ?
Ir1 N1 C7 N2 172.7(4) . . . . ?
Ir1 N1 C7 C6 -16.1(7) . . . . ?
Ir1 N1 C27 C14 -171.4(5) . . . . ?
Ir1 N1 C27 C26 15.7(11) . . . . ?
Ir1 C1 C2 C3 171.2(5) . . . . ?
Ir1 C1 C6 C5 -170.9(5) . . . . ?
Ir1 C1 C6 C7 14.3(7) . . . . ?
C63 C62 C3AA C60 179.3(9) . . . . ?
C63 C62 C0AA C4AA -179.4(8) . . . . ?
C63 C62 C61 C60 -172.2(10) . . . . ?
C63 C62 S1 C59 173.6(8) . . . . ?
C63 C64 C65 O4 0.9(13) . . . . ?
C63 C64 C65 C66 -178.0(7) . . . . ?
O5 C3 C2 C1 -178.3(7) . . . . ?
O5 C3 C4 C5 176.8(7) . . . . ?
O5 C3 C4 O6 -2.8(10) . . . . ?
C53 C54 C41 N4 171.3(6) . . . . ?
C53 C54 C41 C42 -12.7(10) . . . . ?
C53 C52 C51 C50 -1.7(11) . . . . ?
N2 C14 C27 N1 -2.2(7) . . . . ?
N2 C14 C27 C26 171.4(6) . . . . ?
N2 C7 C6 C5 -3.6(11) . . . . ?
N2 C7 C6 C1 170.9(6) . . . . ?
N2 C1AA C5AA C6AA 179.6(11) . . . . ?
N2 C1AA C9AA C8AA -179.6(10) . . . . ?
N2 C8 C13 C12 179(2) . . . . ?
N2 C8 C9 C10 -178(2) . . . . ?
C18 C19 C20 C15 -0.4(11) . . . . ?
C18 C19 C20 C21 -179.9(7) . . . . ?
C15 C14 C27 N1 174.8(6) . . . . ?
C15 C14 C27 C26 -11.5(10) . . . . ?
C15 C16 C17 C18 0.1(13) . . . . ?
C15 C20 C21 C26 -10.2(10) . . . . ?
C15 C20 C21 C22 168.3(7) . . . . ?
C14 N2 C7 N1 2.8(7) . . . . ?
C14 N2 C7 C6 -167.0(7) . . . . ?
C14 N2 C1AA C5AA -105.9(8) . . . . ?
C14 N2 C1AA C9AA 73.8(9) . . . . ?
C14 N2 C8 C13 -98.4(13) . . . . ?
C14 N2 C8 C9 80.1(17) . . . . ?
C14 C15 C16 C17 176.3(7) . . . . ?
C14 C15 C20 C19 -176.5(6) . . . . ?
C14 C15 C20 C21 3.0(9) . . . . ?
N4 C41 C42 C43 2.6(11) . . . . ?
N4 C41 C42 C47 -179.2(6) . . . . ?
N4 C0BA C5BA C4BA 170(3) . . . . ?
N4 C0BA C1BA C2BA -172(2) . . . . ?
N4 C35 C36 C37 -175.4(14) . . . . ?
N4 C35 C40 C39 174.9(12) . . . . ?
C57 O6 C4 C3 168.8(7) . . . . ?
C57 O6 C4 C5 -10.8(11) . . . . ?
C23 C24 C25 C26 1.2(11) . . . . ?
C19 C18 C17 C16 -0.1(14) . . . . ?
C19 C20 C21 C26 169.2(7) . . . . ?
C19 C20 C21 C22 -12.3(10) . . . . ?
O8 C30 C31 C32 179.4(6) . . . . ?
O8 C30 C31 O7 0.4(9) . . . . ?
C62 C63 C64 C65 -164.8(8) . . . . ?
C62 C63 O3 Ir1 173.8(5) . . . . ?
C62 C3AA C60 C89 0.0 . . . . ?
C3AA C62 C0AA C4AA 0.0 . . . . ?
C3AA C60 C89 C4AA 0.0 . . . . ?
C60 C89 C4AA C0AA 0.0 . . . . ?
C60 C89 C4AA C87 -169.9(17) . . . . ?
C60 C59 S1 C62 -3.0(12) . . . . ?
C89 C4AA C0AA C62 0.0 . . . . ?
C89 C4AA C87 O9 -33(2) . . . . ?
C89 C4AA C87 O10 157.0(16) . . . . ?
C0AA C62 C3AA C60 0.0 . . . . ?
C0AA C4AA C87 O9 159.1(15) . . . . ?
C0AA C4AA C87 O10 -11(3) . . . . ?
C61 C62 S1 C59 3.5(11) . . . . ?
C61 C60 C59 S1 1.5(15) . . . . ?
N3 C54 C41 N4 -2.1(7) . . . . ?
N3 C54 C41 C42 173.9(6) . . . . ?
C29 C28 C33 C32 3.6(9) . . . . ?
C29 C28 C33 C34 -177.5(6) . . . . ?
C29 C30 C31 C32 0.7(10) . . . . ?
C29 C30 C31 O7 -178.3(6) . . . . ?
C66 C70 C71 C69 0.0 . . . . ?
C66 C70 C71 C72 179.1(10) . . . . ?
C66 S2 C91 C68 3(2) . . . . ?
C70 C66 C67 C68 0.0 . . . . ?
C70 C66 C65 O4 4.1(7) . . . . ?
C70 C66 C65 C64 -176.9(6) . . . . ?
C70 C71 C69 C68 0.0 . . . . ?
C70 C71 C72 O2 -6.3(16) . . . . ?
C70 C71 C72 O1 171.9(14) . . . . ?
C71 C69 C68 C67 0.0 . . . . ?
C69 C71 C72 O2 172.8(10) . . . . ?
C69 C71 C72 O1 -9(2) . . . . ?
C69 C68 C67 C66 0.0 . . . . ?
C67 C66 C70 C71 0.0 . . . . ?
C67 C66 C65 O4 -174.2(5) . . . . ?
C67 C66 C65 C64 4.8(10) . . . . ?
C67 C66 S2 C91 0.1(11) . . . . ?
C67 C68 C91 S2 -4(2) . . . . ?
C16 C15 C14 N2 7.4(11) . . . . ?
C16 C15 C14 C27 -168.9(7) . . . . ?
C16 C15 C20 C19 0.4(10) . . . . ?
C16 C15 C20 C21 179.9(6) . . . . ?
C64 C63 C62 C3AA -14.9(12) . . . . ?
C64 C63 C62 C0AA 164.5(9) . . . . ?
C64 C63 C62 C61 -0.9(16) . . . . ?
C64 C63 C62 S1 -169.5(6) . . . . ?
C64 C63 O3 Ir1 0.9(11) . . . . ?
C28 C29 C30 O8 -175.2(6) . . . . ?
C28 C29 C30 C31 3.4(10) . . . . ?
C28 C33 C32 C31 0.3(10) . . . . ?
C28 C33 C34 N4 -177.1(6) . . . . ?
C28 C33 C34 N3 3.6(8) . . . . ?
N1 C7 C6 C5 -172.7(6) . . . . ?
N1 C7 C6 C1 1.8(8) . . . . ?
C24 C23 C22 C21 -2.6(12) . . . . ?
C46 C47 C48 C53 168.0(7) . . . . ?
C46 C47 C48 C49 -15.0(11) . . . . ?
C20 C15 C14 N2 -175.8(6) . . . . ?
C20 C15 C14 C27 7.8(10) . . . . ?
C20 C15 C16 C17 -0.2(11) . . . . ?
C20 C21 C22 C23 -178.5(7) . . . . ?
C33 C32 C31 C30 -2.5(10) . . . . ?
C33 C32 C31 O7 176.5(6) . . . . ?
C26 C21 C22 C23 0.0(11) . . . . ?
O3 C63 C62 C3AA 171.6(7) . . . . ?
O3 C63 C62 C0AA -9.1(11) . . . . ?
O3 C63 C62 C61 -174.5(11) . . . . ?
O3 C63 C62 S1 16.9(10) . . . . ?
O3 C63 C64 C65 8.0(14) . . . . ?
C54 C53 C52 C51 174.8(7) . . . . ?
C54 C53 C48 C49 -173.1(7) . . . . ?
C54 C53 C48 C47 4.0(10) . . . . ?
C54 N3 C34 N4 -2.1(7) . . . . ?
C54 N3 C34 C33 177.3(5) . . . . ?
C54 C41 C42 C43 -172.4(7) . . . . ?
C54 C41 C42 C47 5.8(10) . . . . ?
C41 N4 C34 N3 0.8(7) . . . . ?
C41 N4 C34 C33 -178.4(6) . . . . ?
C41 N4 C0BA C5BA 89(2) . . . . ?
C41 N4 C0BA C1BA -100.6(14) . . . . ?
C41 N4 C35 C36 -97.4(15) . . . . ?
C41 N4 C35 C40 83.9(15) . . . . ?
C41 C42 C47 C46 -173.1(7) . . . . ?
C41 C42 C47 C48 5.6(10) . . . . ?
C50 C49 C48 C53 -2.6(12) . . . . ?
C50 C49 C48 C47 -179.8(8) . . . . ?
C25 C26 C21 C20 -178.3(6) . . . . ?
C25 C26 C21 C22 3.1(10) . . . . ?
C25 C26 C27 C14 -171.0(6) . . . . ?
C25 C26 C27 N1 1.2(11) . . . . ?
C65 C66 C70 C71 -178.5(6) . . . . ?
C65 C66 C67 C68 178.1(7) . . . . ?
C65 C66 S2 C91 179.1(10) . . . . ?
C17 C18 C19 C20 0.2(13) . . . . ?
C7 N2 C14 C15 -177.1(7) . . . . ?
C7 N2 C14 C27 -0.3(7) . . . . ?
C7 N2 C1AA C5AA 81.9(9) . . . . ?
C7 N2 C1AA C9AA -98.5(8) . . . . ?
C7 N2 C8 C13 79.9(14) . . . . ?
C7 N2 C8 C9 -101.6(15) . . . . ?
C7 N1 C27 C14 4.0(7) . . . . ?
C7 N1 C27 C26 -168.9(7) . . . . ?
C1AA N2 C14 C15 9.4(11) . . . . ?
C1AA N2 C14 C27 -173.8(7) . . . . ?
C1AA N2 C7 N1 176.2(7) . . . . ?
C1AA N2 C7 C6 6.4(11) . . . . ?
C1AA C5AA C6AA C7AA 0.0 . . . . ?
C5AA C1AA C9AA C8AA 0.0 . . . . ?
C5AA C6AA C7AA C8AA 0.0 . . . . ?
C6AA C7AA C8AA C9AA 0.0 . . . . ?
C7AA C8AA C9AA C1AA 0.0 . . . . ?
C9AA C1AA C5AA C6AA 0.0 . . . . ?
C21 C26 C25 C24 -3.7(10) . . . . ?
C21 C26 C27 C14 3.8(9) . . . . ?
C21 C26 C27 N1 175.9(6) . . . . ?
C22 C23 C24 C25 2.0(12) . . . . ?
C43 C44 C45 C46 1.0(13) . . . . ?
C43 C42 C47 C46 5.1(10) . . . . ?
C43 C42 C47 C48 -176.1(7) . . . . ?
C49 C50 C51 C52 1.6(12) . . . . ?
C32 C33 C34 N4 1.7(11) . . . . ?
C32 C33 C34 N3 -177.5(6) . . . . ?
C2 C3 C4 C5 -2.2(11) . . . . ?
C2 C3 C4 O6 178.2(7) . . . . ?
C2 C1 C6 C5 1.7(9) . . . . ?
C2 C1 C6 C7 -173.1(6) . . . . ?
C52 C53 C54 N3 3.8(11) . . . . ?
C52 C53 C54 C41 -168.2(7) . . . . ?
C52 C53 C48 C49 2.6(10) . . . . ?
C52 C53 C48 C47 179.7(7) . . . . ?
C56 O8 C30 C29 6.4(10) . . . . ?
C56 O8 C30 C31 -172.2(7) . . . . ?
C51 C50 C49 C48 0.6(13) . . . . ?
C30 C29 C28 Ir1 162.4(5) . . . . ?
C30 C29 C28 C33 -5.4(9) . . . . ?
C4 C3 C2 C1 0.6(11) . . . . ?
C4 C5 C6 C7 170.6(7) . . . . ?
C4 C5 C6 C1 -3.2(10) . . . . ?
C44 C43 C42 C41 174.6(7) . . . . ?
C44 C43 C42 C47 -3.5(11) . . . . ?
C58 O5 C3 C2 6.0(12) . . . . ?
C58 O5 C3 C4 -172.9(8) . . . . ?
C45 C46 C47 C42 -3.9(12) . . . . ?
C45 C46 C47 C48 177.3(8) . . . . ?
C42 C43 C44 C45 0.3(12) . . . . ?
C42 C47 C48 C53 -10.7(11) . . . . ?
C42 C47 C48 C49 166.3(7) . . . . ?
C34 N4 C41 C54 0.8(7) . . . . ?
C34 N4 C41 C42 -174.8(6) . . . . ?
C34 N4 C0BA C5BA -90(2) . . . . ?
C34 N4 C0BA C1BA 80.7(17) . . . . ?
C34 N4 C35 C36 84.2(16) . . . . ?
C34 N4 C35 C40 -94.5(13) . . . . ?
C34 N3 C54 C53 -170.2(7) . . . . ?
C34 N3 C54 C41 2.6(7) . . . . ?
C34 C33 C32 C31 -178.5(6) . . . . ?
C27 N1 C7 N2 -4.2(7) . . . . ?
C27 N1 C7 C6 167.0(6) . . . . ?
C27 C26 C25 C24 170.9(7) . . . . ?
C27 C26 C21 C20 6.7(9) . . . . ?
C27 C26 C21 C22 -171.9(6) . . . . ?
C0BA N4 C41 C54 -178.1(15) . . . . ?
C0BA N4 C41 C42 6.2(17) . . . . ?
C0BA N4 C34 N3 179.8(15) . . . . ?
C0BA N4 C34 C33 0.5(17) . . . . ?
C0BA C5BA C4BA C3BA 0.0 . . . . ?
C5BA C0BA C1BA C2BA 0.0 . . . . ?
C5BA C4BA C3BA C2BA 0.0 . . . . ?
C4BA C3BA C2BA C1BA 0.0 . . . . ?
C3BA C2BA C1BA C0BA 0.0 . . . . ?
C1BA C0BA C5BA C4BA 0.0 . . . . ?
C6 C5 C4 C3 3.4(11) . . . . ?
C6 C5 C4 O6 -177.0(7) . . . . ?
C6 C1 C2 C3 -0.3(10) . . . . ?
C55 O7 C31 C32 11.2(10) . . . . ?
C55 O7 C31 C30 -169.8(7) . . . . ?
C47 C46 C45 C44 0.8(14) . . . . ?
C48 C53 C54 N3 179.3(7) . . . . ?
C48 C53 C54 C41 7.3(10) . . . . ?
C48 C53 C52 C51 -0.5(11) . . . . ?
C59 C60 C61 C62 1.3(16) . . . . ?
C73 O2 C72 C71 -178.0(13) . . . . ?
C73 O2 C72 O1 4(2) . . . . ?
C72 C71 C69 C68 -179.2(9) . . . . ?
S2 C66 C67 C68 -3.0(5) . . . . ?
S2 C66 C65 O4 7.0(10) . . . . ?
S2 C66 C65 C64 -174.0(7) . . . . ?
C87 C4AA C0AA C62 167(2) . . . . ?
C86 O9 C87 C4AA 178.0(19) . . . . ?
C86 O9 C87 O10 -12(3) . . . . ?
C8 N2 C14 C15 1.4(15) . . . . ?
C8 N2 C14 C27 178.3(11) . . . . ?
C8 N2 C7 N1 -175.8(11) . . . . ?
C8 N2 C7 C6 14.4(14) . . . . ?
C8 C13 C12 C11 0.0 . . . . ?
C13 C8 C9 C10 0.0 . . . . ?
C13 C12 C11 C10 0.0 . . . . ?
C12 C11 C10 C9 0.0 . . . . ?
C11 C10 C9 C8 0.0 . . . . ?
C9 C8 C13 C12 0.0 . . . . ?
C35 N4 C41 C54 -177.7(10) . . . . ?
C35 N4 C41 C42 6.6(13) . . . . ?
C35 N4 C34 N3 179.5(9) . . . . ?
C35 N4 C34 C33 0.3(12) . . . . ?
C35 C36 C37 C38 0.8(16) . . . . ?
C36 C35 C40 C39 -3.9(18) . . . . ?
C36 C37 C38 C39 -4.0(16) . . . . ?
C37 C38 C39 C40 3.3(15) . . . . ?
C38 C39 C40 C35 0.6(15) . . . . ?
C40 C35 C36 C37 3.2(19) . . . . ?
C91 C68 C67 C66 4.5(13) . . . . ?
S1 C62 C61 C60 -3.7(16) . . . . ?
