#------------------------------------------------------------------------------
#$Date: 2023-04-20 02:52:45 +0300 (Thu, 20 Apr 2023) $
#$Revision: 282754 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/28/7712831.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_7712831
loop_
_publ_author_name
'Tatarin, Sergei V.'
'Smirnov, Daniil E.'
'Taydakov, Ilya V.'
'Metlin, Mikhail T.'
'Emets, Victor'
'Bezzubov, Stanislav'
_publ_section_title
;
 Tailoring the π-system of benzimidazole ligands towards stable
 light-harvesting cyclometalated iridium(III) complexes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00200D
_journal_year                    2023
_chemical_formula_moiety         'C108 H68 Cl2 Ir2 N8, 4(C7 H8), 3.75(C2 H3 N)'
_chemical_formula_sum            'C143.5 H111.25 Cl2 Ir2 N11.75'
_chemical_formula_weight         2455.49
_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
_atom_sites_solution_primary     iterative
_audit_creation_date             2022-01-19
_audit_creation_method
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_audit_update_record
;
2022-12-23 deposited with the CCDC.	2023-04-19 downloaded from the CCDC.
;
_cell_angle_alpha                112.254(2)
_cell_angle_beta                 90.911(2)
_cell_angle_gamma                93.085(2)
_cell_formula_units_Z            2
_cell_length_a                   17.2379(10)
_cell_length_b                   17.7094(11)
_cell_length_c                   19.7481(12)
_cell_measurement_reflns_used    9877
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      31.52
_cell_measurement_theta_min      2.23
_cell_volume                     5567.1(6)
_computing_cell_refinement       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT v8.38A (Bruker AXS, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker PHOTON II'
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'CMOS sensor'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       '3-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_unetI/netI     0.0151
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            220131
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.000
_diffrn_reflns_theta_min         2.101
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\mS microsource'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.497
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6323
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0612 before and 0.0408 after correction.
The Ratio of minimum to maximum transmission is 0.8474.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_description       block
_exptl_crystal_F_000             2485
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: toluene, CH3CN'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.020
_refine_diff_density_min         -0.922
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1418
_refine_ls_number_reflns         29585
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0235
_refine_ls_R_factor_gt           0.0201
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0172P)²+8.0347P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0482
_refine_ls_wR_factor_ref         0.0501
_reflns_Friedel_coverage         0.000
_reflns_number_gt                27165
_reflns_number_total             29585
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00200d2.cif
_cod_data_source_block           st229neo
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_formula_sum        'C143.50 H111.25 Cl2 Ir2 N11.75'
_cod_database_code               7712831
_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   0.676
_shelx_estimated_absorpt_t_min   0.635
_computing.bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C63-C62 = C61-C60
 1.45 with sigma of 0.02
 N5-C61
 1.15 with sigma of 0.02
 N0-C63
 1.15 with sigma of 0.02
 C69-C55 \\sim C71-C59
 with sigma of 0.02
 C61-C60 \\sim C63-C62
 with sigma of 0.01
 N5-C61 \\sim N0-C63
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(N6) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uiso(C62) = Uiso(C63) = Uiso(N0)
Uiso(C69) = Uiso(C55) = Uiso(C0) = Uiso(C65) = Uiso(C67) = Uiso(C66) = Uiso(C68)
Uiso(C71) = Uiso(C70) = Uiso(C72) = Uiso(C57) = Uiso(C56) = Uiso(C58) =
Uiso(C59)
4. Others
 Fixed Sof: C64(0.75) H64A(0.75) H64B(0.75) H64C(0.75) N0(0.45) C55(0.4)
 C0(0.4) H0(0.4) C65(0.4) H65(0.4) C67(0.4) H67(0.4) C66(0.4) H66(0.4) C68(0.4)
 H68(0.4) C61(0.55) C60(0.55) H60A(0.55) H60B(0.55) H60C(0.55) C69(0.4)
 H69A(0.4) H69B(0.4) H69C(0.4) C58(0.6) H58(0.6) C71(0.6) C70(0.6) H70(0.6)
 C72(0.6) H72(0.6) C57(0.6) H57(0.6) C56(0.6) H56(0.6) C59(0.6) H59A(0.6)
 H59B(0.6) H59C(0.6) C62(0.45) H62A(0.45) H62B(0.45) H62C(0.45) C63(0.45)
 N5(0.55) C1A(0.75) N6(0.75)
5.a Aromatic/amide H refined with riding coordinates:
 C00I(H00I), C52(H52), C25(H25), C53(H53), C00X(H00X), C29(H29), C012(H012),
 C014(H014), C26(H26), C018(H018), C019(H019), C01A(H01A), C01B(H01B),
 C01C(H01C), C50(H50), C01E(H01E), C51(H51), C01J(H01J), C01N(H01N), C01P(H01P),
  C12(H12), C01U(H01U), C01V(H01V), C24(H24), C01Y(H01Y), C01Z(H01Z), C2(H2),
 C021(H021), C023(H023), C23(H23), C44(H44), C17(H17), C39(H39), C02B(H02B),
 C3(H3), C30(H30), C02G(H02G), C02I(H02I), C02J(H02J), C02K(H02K), C45(H45),
 C02M(H02M), C48(H48), C10(H10), C02Q(H02Q), C02R(H02R), C34(H34), C02T(H02T),
 C4(H4), C7(H7), C18(H18), C21(H21), C31(H31), C02Z(H02Z), C030(H030), C9(H9),
 C032(H032), C033(H033), C034(H034), C8(H8), C036(H036), C19(H19), C039(H039),
 C03A(H03A), C03B(H03B), C03C(H03L), C46(H46), C03F(H03F), C35(H35), C47(H47),
 C03J(H03J), C03K(H03K), C37(H37), C36(H36), C20(H20), C03O(H03O), C03P(H03P),
 C03R(H03R), C03S(H03S), C03T(H03T), C03U(H03U), C03Z(H03Z), C040(H040), C0(H0),
  C65(H65), C67(H67), C66(H66), C68(H68), C58(H58), C70(H70), C72(H72),
 C57(H57), C56(H56)
5.b Fitted hexagon refined as free rotating group:
 C55(C0,C65,C67,C66,C68), C58(C71,C70,C72,C57,C56)
5.c Idealised Me refined as rotating group:
 C03I(H03C,H03D,H03E), C03Q(H03M,H03N,H03Q), C03W(H03G,H03H,H03I), C64(H64A,
 H64B,H64C), C046(H04A,H04B,H04C), C048(H04D,H04E,H04F), C60(H60A,H60B,H60C),
 C69(H69A,H69B,H69C), C59(H59A,H59B,H59C), C62(H62A,H62B,H62C)
;
_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 0.74654(2) 0.71973(2) 0.27037(2) 0.01143(2) Uani 1 1 d . . . . .
Ir2 Ir 0.74228(2) 0.57357(2) 0.37146(2) 0.01220(2) Uani 1 1 d . . . . .
Cl1 Cl 0.81506(2) 0.70468(2) 0.37857(2) 0.01409(7) Uani 1 1 d . . . . .
Cl2 Cl 0.67489(2) 0.59065(2) 0.26513(2) 0.01409(7) Uani 1 1 d . . . . .
N005 N 0.67818(8) 0.65094(9) 0.44985(8) 0.0144(3) Uani 1 1 d . . . . .
N006 N 0.80842(9) 0.49615(9) 0.29513(8) 0.0154(3) Uani 1 1 d . . . . .
N3 N 0.65301(8) 0.77482(9) 0.32514(8) 0.0136(3) Uani 1 1 d . . . . .
N1 N 0.84136(8) 0.66573(9) 0.21733(8) 0.0142(3) Uani 1 1 d . . . . .
N009 N 0.83890(9) 0.38224(9) 0.20424(9) 0.0171(3) Uani 1 1 d . . . . .
N4 N 0.52987(8) 0.80695(9) 0.34518(8) 0.0148(3) Uani 1 1 d . . . . .
N00B N 0.65111(9) 0.74194(9) 0.55935(8) 0.0161(3) Uani 1 1 d . . . . .
N2 N 0.96621(8) 0.65162(9) 0.19005(8) 0.0160(3) Uani 1 1 d . . . . .
C00D C 0.70813(10) 0.69940(11) 0.51514(10) 0.0151(3) Uani 1 1 d . . . . .
C00E C 0.77997(10) 0.42693(11) 0.24386(10) 0.0158(3) Uani 1 1 d . . . . .
C1 C 0.79944(10) 0.82875(11) 0.28498(10) 0.0157(3) Uani 1 1 d . . . . .
C28 C 0.69500(10) 0.71484(11) 0.17697(10) 0.0154(3) Uani 1 1 d . . . . .
C00H C 0.58122(10) 0.71901(11) 0.51835(10) 0.0167(3) Uani 1 1 d . . . . .
C00I C 0.83474(11) 0.48345(11) 0.44214(10) 0.0186(3) Uani 1 1 d . . . . .
H00I H 0.817460 0.436257 0.400795 0.022 Uiso 1 1 calc R U . . .
C00J C 0.88896(10) 0.49907(11) 0.28937(10) 0.0163(3) Uani 1 1 d . . . . .
C00K C 0.67060(10) 0.47724(11) 0.36425(10) 0.0175(3) Uani 1 1 d . . . . .
C00L C 0.59889(10) 0.66188(11) 0.44974(10) 0.0157(3) Uani 1 1 d . . . . .
C00M C 0.82744(10) 0.62580(11) 0.51767(10) 0.0156(3) Uani 1 1 d . . . . .
C00N C 0.90871(11) 0.42784(11) 0.23277(10) 0.0172(3) Uani 1 1 d . . . . .
C00O C 0.80429(10) 0.55843(11) 0.45177(10) 0.0156(3) Uani 1 1 d . . . . .
C00P C 0.65697(11) 0.78711(11) 0.63703(10) 0.0180(3) Uani 1 1 d . . . . .
C00Q C 0.78912(10) 0.70213(11) 0.54032(10) 0.0161(3) Uani 1 1 d . . . . .
C52 C 0.68453(11) 0.92429(11) 0.51759(10) 0.0186(3) Uani 1 1 d . . . . .
H52 H 0.722442 0.949648 0.556164 0.022 Uiso 1 1 calc R U . . .
C25 C 0.81590(11) 0.46070(12) 0.06535(10) 0.0195(4) Uani 1 1 d . . . . .
H25 H 0.778833 0.417786 0.038091 0.023 Uiso 1 1 calc R U . . .
C27 C 0.84723(10) 0.58998(11) 0.16039(9) 0.0148(3) Uani 1 1 d . . . . .
C15 C 0.91284(10) 0.70109(11) 0.23418(10) 0.0144(3) Uani 1 1 d . . . . .
C49 C 0.57235(10) 0.85140(11) 0.40962(10) 0.0150(3) Uani 1 1 d . . . . .
C53 C 0.70736(10) 0.86794(11) 0.45147(10) 0.0170(3) Uani 1 1 d . . . . .
H53 H 0.760060 0.854822 0.443792 0.020 Uiso 1 1 calc R U . . .
C00X C 0.88972(11) 0.47606(12) 0.49153(11) 0.0210(4) Uani 1 1 d . . . . .
H00X H 0.907127 0.423766 0.484707 0.025 Uiso 1 1 calc R U . . .
C00Y C 0.88968(10) 0.62061(12) 0.56381(10) 0.0177(3) Uani 1 1 d . . . . .
C43 C 0.45100(10) 0.82335(11) 0.33343(10) 0.0161(3) Uani 1 1 d . . . . .
C010 C 0.65036(11) 0.41274(11) 0.29547(10) 0.0176(3) Uani 1 1 d . . . . .
C29 C 0.73890(11) 0.71748(12) 0.11916(10) 0.0197(4) Uani 1 1 d . . . . .
H29 H 0.792816 0.733365 0.127868 0.024 Uiso 1 1 calc R U . . .
C012 C 0.82300(11) 0.77195(12) 0.59199(10) 0.0187(3) Uani 1 1 d . . . . .
H012 H 0.799363 0.822186 0.602476 0.022 Uiso 1 1 calc R U . . .
C013 C 0.69775(11) 0.39806(11) 0.23210(10) 0.0177(3) Uani 1 1 d . . . . .
C014 C 0.66964(11) 0.35028(12) 0.16344(11) 0.0206(4) Uani 1 1 d . . . . .
H014 H 0.700220 0.345579 0.122600 0.025 Uiso 1 1 calc R U . . .
C13 C 0.88051(10) 0.84643(11) 0.30529(10) 0.0154(3) Uani 1 1 d . . . . .
C22 C 0.92553(10) 0.58101(11) 0.14314(10) 0.0158(3) Uani 1 1 d . . . . .
C26 C 0.79075(11) 0.52883(11) 0.12136(10) 0.0173(3) Uani 1 1 d . . . . .
H26 H 0.737411 0.533589 0.132606 0.021 Uiso 1 1 calc R U . . .
C018 C 0.62886(11) 0.47650(12) 0.42441(11) 0.0202(4) Uani 1 1 d . . . . .
H018 H 0.644445 0.514758 0.471925 0.024 Uiso 1 1 calc R U . . .
C019 C 0.56528(12) 0.42149(13) 0.41678(11) 0.0242(4) Uani 1 1 d . . . . .
H019 H 0.538959 0.422283 0.458925 0.029 Uiso 1 1 calc R U . . .
C01A C 0.50503(11) 0.73917(12) 0.53627(11) 0.0199(4) Uani 1 1 d . . . . .
H01A H 0.493081 0.777955 0.582825 0.024 Uiso 1 1 calc R U . . .
C01B C 0.62787(12) 0.86414(12) 0.66589(11) 0.0232(4) Uani 1 1 d . . . . .
H01B H 0.603164 0.886199 0.634782 0.028 Uiso 1 1 calc R U . . .
C01C C 0.94588(11) 0.55751(12) 0.33137(11) 0.0196(4) Uani 1 1 d . . . . .
H01C H 0.932695 0.606287 0.369726 0.023 Uiso 1 1 calc R U . . .
C50 C 0.54916(11) 0.90864(11) 0.47565(10) 0.0177(3) Uani 1 1 d . . . . .
H50 H 0.496488 0.921867 0.483340 0.021 Uiso 1 1 calc R U . . .
C01E C 0.98582(11) 0.41107(12) 0.21607(11) 0.0210(4) Uani 1 1 d . . . . .
H01E H 0.998993 0.362233 0.177782 0.025 Uiso 1 1 calc R U . . .
C01F C 0.83495(11) 0.29668(11) 0.15805(11) 0.0203(4) Uani 1 1 d . . . . .
C14 C 0.93416(10) 0.78196(11) 0.29032(10) 0.0156(3) Uani 1 1 d . . . . .
C51 C 0.60674(11) 0.94491(11) 0.52907(10) 0.0189(3) Uani 1 1 d . . . . .
H51 H 0.593698 0.984753 0.574710 0.023 Uiso 1 1 calc R U . . .
C42 C 0.58121(10) 0.76087(10) 0.29545(10) 0.0141(3) Uani 1 1 d . . . . .
C01J C 0.54084(11) 0.62321(12) 0.39563(11) 0.0192(3) Uani 1 1 d . . . . .
H01J H 0.552659 0.585077 0.348723 0.023 Uiso 1 1 calc R U . . .
C54 C 0.64941(10) 0.83139(10) 0.39673(10) 0.0144(3) Uani 1 1 d . . . . .
C01L C 0.59511(12) 0.30712(12) 0.15163(11) 0.0219(4) Uani 1 1 d . . . . .
C40 C 0.61279(10) 0.69671(11) 0.16230(10) 0.0159(3) Uani 1 1 d . . . . .
C01N C 1.02248(11) 0.54153(12) 0.31488(11) 0.0220(4) Uani 1 1 d . . . . .
H01N H 1.062776 0.580214 0.342449 0.026 Uiso 1 1 calc R U . . .
C01O C 0.92422(11) 0.69506(12) 0.62059(10) 0.0200(4) Uani 1 1 d . . . . .
C01P C 0.91900(11) 0.54386(12) 0.55009(11) 0.0209(4) Uani 1 1 d . . . . .
H01P H 0.959141 0.538723 0.581288 0.025 Uiso 1 1 calc R U . . .
C01Q C 0.58172(11) 0.36041(11) 0.28641(11) 0.0196(4) Uani 1 1 d . . . . .
C01R C 0.89348(11) 0.77088(12) 0.63066(10) 0.0202(4) Uani 1 1 d . . . . .
C41 C 0.55859(10) 0.70680(11) 0.22031(10) 0.0161(3) Uani 1 1 d . . . . .
C12 C 1.00697(11) 0.79821(12) 0.32302(10) 0.0183(3) Uani 1 1 d . . . . .
H12 H 1.040485 0.754829 0.313853 0.022 Uiso 1 1 calc R U . . .
C01U C 0.69053(11) 0.75325(13) 0.68242(11) 0.0224(4) Uani 1 1 d . . . . .
H01U H 0.707109 0.699120 0.662698 0.027 Uiso 1 1 calc R U . . .
C01V C 0.79648(12) 0.24026(13) 0.18101(12) 0.0259(4) Uani 1 1 d . . . . .
H01V H 0.771451 0.257823 0.226413 0.031 Uiso 1 1 calc R U . . .
C24 C 0.89454(12) 0.45331(12) 0.04777(10) 0.0208(4) Uani 1 1 d . . . . .
H24 H 0.909197 0.406126 0.008447 0.025 Uiso 1 1 calc R U . . .
C6 C 0.98833(11) 0.94501(12) 0.37689(10) 0.0201(4) Uani 1 1 d . . . . .
C01Y C 1.04199(11) 0.46922(13) 0.25813(11) 0.0226(4) Uani 1 1 d . . . . .
H01Y H 1.095227 0.460153 0.248507 0.027 Uiso 1 1 calc R U . . .
C01Z C 0.54033(12) 0.36606(13) 0.34876(12) 0.0243(4) Uani 1 1 d . . . . .
H01Z H 0.494842 0.331366 0.343854 0.029 Uiso 1 1 calc R U . . .
C2 C 0.75749(11) 0.89448(11) 0.28612(11) 0.0192(4) Uani 1 1 d . . . . .
H2 H 0.704657 0.884439 0.268999 0.023 Uiso 1 1 calc R U . . .
C021 C 0.44802(11) 0.69987(13) 0.48289(11) 0.0219(4) Uani 1 1 d . . . . .
H021 H 0.395354 0.711520 0.493243 0.026 Uiso 1 1 calc R U . . .
C16 C 1.04394(10) 0.67365(11) 0.17544(10) 0.0176(3) Uani 1 1 d . . . . .
C023 C 0.99104(13) 0.69571(14) 0.66318(12) 0.0279(4) Uani 1 1 d . . . . .
H023 H 1.012178 0.645493 0.658128 0.034 Uiso 1 1 calc R U . . .
C32 C 0.58146(11) 0.66702(12) 0.08903(10) 0.0207(4) Uani 1 1 d . . . . .
C23 C 0.95106(11) 0.51336(11) 0.08656(10) 0.0192(4) Uani 1 1 d . . . . .
H23 H 1.004372 0.508659 0.075190 0.023 Uiso 1 1 calc R U . . .
C026 C 0.55401(12) 0.30642(12) 0.21288(11) 0.0221(4) Uani 1 1 d . . . . .
C44 C 0.43434(11) 0.85946(12) 0.28434(11) 0.0195(4) Uani 1 1 d . . . . .
H44 H 0.474560 0.873105 0.257833 0.023 Uiso 1 1 calc R U . . .
C17 C 1.05525(11) 0.72927(12) 0.14235(11) 0.0219(4) Uani 1 1 d . . . . .
H17 H 1.012414 0.754919 0.131481 0.026 Uiso 1 1 calc R U . . .
C029 C 0.68309(13) 1.18725(14) 0.37519(12) 0.0288(4) Uani 1 1 d . . . . .
C39 C 0.48412(11) 0.67310(11) 0.20453(11) 0.0192(4) Uani 1 1 d . . . . .
H39 H 0.450653 0.678111 0.243554 0.023 Uiso 1 1 calc R U . . .
C02B C 0.46538(11) 0.64302(13) 0.41353(11) 0.0219(4) Uani 1 1 d . . . . .
H02B H 0.424293 0.617680 0.378215 0.026 Uiso 1 1 calc R U . . .
C3 C 0.79062(12) 0.97455(12) 0.31161(12) 0.0233(4) Uani 1 1 d . . . . .
H3 H 0.761392 1.017043 0.308231 0.028 Uiso 1 1 calc R U . . .
C33 C 0.50191(12) 0.63093(12) 0.07302(11) 0.0227(4) Uani 1 1 d . . . . .
C30 C 0.70622(13) 0.69749(14) 0.04864(11) 0.0259(4) Uani 1 1 d . . . . .
H30 H 0.737324 0.703065 0.011318 0.031 Uiso 1 1 calc R U . . .
C11 C 1.03371(11) 0.87892(12) 0.37061(10) 0.0194(4) Uani 1 1 d . . . . .
C02G C 0.63548(14) 0.90856(13) 0.74119(12) 0.0295(5) Uani 1 1 d . . . . .
H02G H 0.614727 0.960740 0.761685 0.035 Uiso 1 1 calc R U . . .
C5 C 0.91144(11) 0.92875(11) 0.34075(10) 0.0184(3) Uani 1 1 d . . . . .
C02I C 0.87272(13) 0.27161(13) 0.09255(11) 0.0259(4) Uani 1 1 d . . . . .
H02I H 0.898519 0.310725 0.077078 0.031 Uiso 1 1 calc R U . . .
C02J C 0.93048(12) 0.84422(13) 0.68072(11) 0.0261(4) Uani 1 1 d . . . . .
H02J H 0.909826 0.894992 0.686926 0.031 Uiso 1 1 calc R U . . .
C02K C 0.56408(13) 0.26260(13) 0.08011(12) 0.0278(4) Uani 1 1 d . . . . .
H02K H 0.591795 0.263720 0.039267 0.033 Uiso 1 1 calc R U . . .
C45 C 0.35769(12) 0.87554(13) 0.27433(12) 0.0248(4) Uani 1 1 d . . . . .
H45 H 0.345319 0.899568 0.240221 0.030 Uiso 1 1 calc R U . . .
C02M C 0.69962(13) 0.79942(15) 0.75702(12) 0.0288(4) Uani 1 1 d . . . . .
H02M H 0.724275 0.777445 0.788211 0.035 Uiso 1 1 calc R U . . .
C38 C 0.45543(11) 0.63072(12) 0.13117(11) 0.0215(4) Uani 1 1 d . . . . .
C48 C 0.39323(11) 0.80579(14) 0.37426(12) 0.0244(4) Uani 1 1 d . . . . .
H48 H 0.405593 0.782599 0.408985 0.029 Uiso 1 1 calc R U . . .
C10 C 1.10571(11) 0.89326(14) 0.41013(11) 0.0243(4) Uani 1 1 d . . . . .
H10 H 1.136331 0.848664 0.405515 0.029 Uiso 1 1 calc R U . . .
C02Q C 0.69036(14) 1.15142(14) 0.42673(13) 0.0293(4) Uani 1 1 d . . . . .
H02Q H 0.727185 1.175183 0.466526 0.035 Uiso 1 1 calc R U . . .
C02R C 1.02606(14) 0.76823(15) 0.71203(13) 0.0340(5) Uani 1 1 d . . . . .
H02R H 1.070983 0.767260 0.740109 0.041 Uiso 1 1 calc R U . . .
C34 C 0.47017(13) 0.59128(14) 0.00110(12) 0.0307(5) Uani 1 1 d . . . . .
H34 H 0.499643 0.591683 -0.039023 0.037 Uiso 1 1 calc R U . . .
C02T C 0.67298(13) 0.87727(14) 0.78625(12) 0.0308(5) Uani 1 1 d . . . . .
H02T H 0.680472 0.909073 0.837115 0.037 Uiso 1 1 calc R U . . .
C4 C 0.86506(12) 0.99233(12) 0.34150(12) 0.0234(4) Uani 1 1 d . . . . .
H4 H 0.885379 1.047540 0.362724 0.028 Uiso 1 1 calc R U . . .
C7 C 1.01844(13) 1.02460(13) 0.42130(12) 0.0270(4) Uani 1 1 d . . . . .
H7 H 0.989942 1.070225 0.424577 0.032 Uiso 1 1 calc R U . . .
C18 C 1.13024(13) 0.74734(13) 0.12509(12) 0.0279(4) Uani 1 1 d . . . . .
H18 H 1.138695 0.785915 0.102736 0.033 Uiso 1 1 calc R U . . .
C21 C 1.10561(12) 0.63492(15) 0.19059(14) 0.0302(5) Uani 1 1 d . . . . .
H21 H 1.097239 0.596089 0.212679 0.036 Uiso 1 1 calc R U . . .
C31 C 0.62956(13) 0.66990(14) 0.03312(11) 0.0264(4) Uani 1 1 d . . . . .
H31 H 0.608892 0.652656 -0.015648 0.032 Uiso 1 1 calc R U . . .
C02Z C 0.79508(15) 0.15754(14) 0.13657(15) 0.0363(5) Uani 1 1 d . . . . .
H02Z H 0.767718 0.118465 0.151071 0.044 Uiso 1 1 calc R U . . .
C030 C 1.10681(16) 0.99524(15) 0.13090(14) 0.0367(5) Uani 1 1 d . . . . .
H030 H 1.155253 1.018058 0.122842 0.044 Uiso 1 1 calc R U . . .
C9 C 1.13177(13) 0.97134(15) 0.45526(12) 0.0297(5) Uani 1 1 d . . . . .
H9 H 1.179200 0.980315 0.483145 0.036 Uiso 1 1 calc R U . . .
C032 C 0.64541(15) 1.08233(15) 0.42138(15) 0.0357(5) Uani 1 1 d . . . . .
H032 H 0.651381 1.059313 0.457337 0.043 Uiso 1 1 calc R U . . .
C033 C 0.48401(13) 0.25697(14) 0.19937(13) 0.0298(5) Uani 1 1 d . . . . .
H033 H 0.456741 0.252910 0.239407 0.036 Uiso 1 1 calc R U . . .
C034 C 0.97101(17) 0.95975(17) 0.09835(14) 0.0420(6) Uani 1 1 d . . . . .
H034 H 0.927025 0.958149 0.068120 0.050 Uiso 1 1 calc R U . . .
C8 C 1.08835(13) 1.03725(14) 0.45993(13) 0.0316(5) Uani 1 1 d . . . . .
H8 H 1.107145 1.091259 0.489984 0.038 Uiso 1 1 calc R U . . .
C036 C 0.99637(14) 0.84296(15) 0.72073(13) 0.0326(5) Uani 1 1 d . . . . .
H036 H 1.021351 0.892613 0.753973 0.039 Uiso 1 1 calc R U . . .
C037 C 0.87591(16) 0.72141(17) -0.09528(16) 0.0422(6) Uani 1 1 d . . . . .
C19 C 1.19219(12) 0.70950(14) 0.14030(13) 0.0314(5) Uani 1 1 d . . . . .
H19 H 1.243193 0.721866 0.128273 0.038 Uiso 1 1 calc R U . . .
C039 C 0.58373(15) 1.08075(18) 0.31207(15) 0.0456(7) Uani 1 1 d . . . . .
H039 H 0.547021 1.056364 0.272263 0.055 Uiso 1 1 calc R U . . .
C03A C 0.62916(15) 1.15087(17) 0.31774(14) 0.0379(6) Uani 1 1 d . . . . .
H03A H 0.622921 1.173792 0.281748 0.045 Uiso 1 1 calc R U . . .
C03B C 0.59192(15) 1.04676(16) 0.36396(16) 0.0413(6) Uani 1 1 d . . . . .
H03B H 0.560912 0.999200 0.360096 0.050 Uiso 1 1 calc R U . . .
C03C C 0.82419(16) 0.65936(17) -0.13644(14) 0.0410(6) Uani 1 1 d . . . . .
H03L H 0.797260 0.663094 -0.177291 0.049 Uiso 1 1 calc R U . . .
C46 C 0.29931(12) 0.85658(14) 0.31405(12) 0.0269(4) Uani 1 1 d . . . . .
H46 H 0.247054 0.867216 0.306719 0.032 Uiso 1 1 calc R U . . .
C03E C 1.10108(14) 0.96401(14) 0.18570(13) 0.0308(5) Uani 1 1 d . . . . .
C03F C 0.83354(16) 0.13184(14) 0.07104(15) 0.0383(6) Uani 1 1 d . . . . .
H03F H 0.832905 0.075286 0.041138 0.046 Uiso 1 1 calc R U . . .
C35 C 0.39688(14) 0.55186(15) -0.01192(14) 0.0367(6) Uani 1 1 d . . . . .
H35 H 0.376846 0.525271 -0.060874 0.044 Uiso 1 1 calc R U . . .
C47 C 0.31695(12) 0.82244(15) 0.36394(13) 0.0297(5) Uani 1 1 d . . . . .
H47 H 0.276952 0.810191 0.391440 0.036 Uiso 1 1 calc R U . . .
C03I C 0.73230(17) 1.26328(16) 0.38271(16) 0.0410(6) Uani 1 1 d . . . . .
H03C H 0.748650 1.293047 0.434209 0.062 Uiso 1 1 calc R U . . .
H03D H 0.701922 1.298279 0.365609 0.062 Uiso 1 1 calc R U . . .
H03E H 0.778309 1.247896 0.353201 0.062 Uiso 1 1 calc R U . . .
C03J C 0.45463(14) 0.21448(15) 0.12897(14) 0.0363(5) Uani 1 1 d . . . . .
H03J H 0.406788 0.182618 0.121224 0.044 Uiso 1 1 calc R U . . .
C03K C 1.04202(18) 0.99290(15) 0.08851(14) 0.0398(6) Uani 1 1 d . . . . .
H03K H 1.046320 1.014709 0.051463 0.048 Uiso 1 1 calc R U . . .
C37 C 0.38028(12) 0.59018(13) 0.11629(13) 0.0274(4) Uani 1 1 d . . . . .
H37 H 0.349150 0.590422 0.155629 0.033 Uiso 1 1 calc R U . . .
C36 C 0.35214(13) 0.55050(14) 0.04533(14) 0.0342(5) Uani 1 1 d . . . . .
H36 H 0.302231 0.522278 0.035571 0.041 Uiso 1 1 calc R U . . .
C20 C 1.18018(13) 0.65375(17) 0.17295(15) 0.0373(6) Uani 1 1 d . . . . .
H20 H 1.223063 0.627951 0.183508 0.045 Uiso 1 1 calc R U . . .
C03O C 0.87254(15) 0.18845(14) 0.04955(13) 0.0347(5) Uani 1 1 d . . . . .
H03O H 0.899476 0.170730 0.005163 0.042 Uiso 1 1 calc R U . . .
C03P C 0.91491(16) 0.71380(19) -0.03504(15) 0.0435(6) Uani 1 1 d . . . . .
H03P H 0.950893 0.756591 -0.005495 0.052 Uiso 1 1 calc R U . . .
C03Q C 1.01538(18) 0.74474(17) 0.49124(15) 0.0451(7) Uani 1 1 d . . . . .
H03M H 0.987566 0.767350 0.460298 0.068 Uiso 1 1 calc R U . . .
H03N H 1.017225 0.783783 0.542163 0.068 Uiso 1 1 calc R U . . .
H03Q H 0.988285 0.693295 0.487920 0.068 Uiso 1 1 calc R U . . .
C03R C 1.02934(14) 0.93102(14) 0.19590(12) 0.0308(5) Uani 1 1 d . . . . .
H03R H 1.024818 0.909606 0.233192 0.037 Uiso 1 1 calc R U . . .
C03S C 0.49427(14) 0.21765(15) 0.06884(13) 0.0350(5) Uani 1 1 d . . . . .
H03S H 0.473095 0.188948 0.020563 0.042 Uiso 1 1 calc R U . . .
C03T C 0.90206(15) 0.64649(18) -0.01838(15) 0.0415(6) Uani 1 1 d . . . . .
H03T H 0.928898 0.642713 0.022493 0.050 Uiso 1 1 calc R U . . .
C03U C 0.96455(16) 0.92866(17) 0.15309(15) 0.0396(6) Uani 1 1 d . . . . .
H03U H 0.915941 0.905989 0.160941 0.048 Uiso 1 1 calc R U . . .
C03V C 1.09418(18) 0.72956(15) 0.46650(14) 0.0386(6) Uani 1 1 d . . . . .
C03W C 1.17125(16) 0.96608(18) 0.23289(16) 0.0431(6) Uani 1 1 d . . . . .
H03G H 1.201609 0.918949 0.207486 0.065 Uiso 1 1 calc R U . . .
H03H H 1.154373 0.963956 0.279325 0.065 Uiso 1 1 calc R U . . .
H03I H 1.203430 1.016667 0.242571 0.065 Uiso 1 1 calc R U . . .
N03X N 1.15559(16) 0.71793(16) 0.44634(16) 0.0541(6) Uani 1 1 d . . . . .
C03Y C 0.73195(16) 0.43024(19) 0.66690(16) 0.0454(6) Uani 1 1 d . . . . .
C03Z C 0.84914(16) 0.58249(17) -0.06153(16) 0.0421(6) Uani 1 1 d . . . . .
H03Z H 0.840871 0.534991 -0.050485 0.051 Uiso 1 1 calc R U . . .
C040 C 0.81002(16) 0.58886(18) -0.11891(15) 0.0420(6) Uani 1 1 d . . . . .
H040 H 0.773168 0.546436 -0.147469 0.050 Uiso 1 1 calc R U . . .
N043 N 0.7189(2) 0.4121(2) 0.71443(17) 0.0701(9) Uani 1 1 d . . . . .
C64 C 0.5515(3) 0.5393(2) 0.7915(2) 0.0469(9) Uani 0.75 1 d . . P . .
H64A H 0.501553 0.531942 0.764733 0.070 Uiso 0.75 1 calc R U P . .
H64B H 0.546643 0.576746 0.842420 0.070 Uiso 0.75 1 calc R U P . .
H64C H 0.566610 0.486313 0.790522 0.070 Uiso 0.75 1 calc R U P . .
N0 N 0.7326(17) 0.9217(17) -0.0177(10) 0.109(3) Uiso 0.45 1 d D . P A 1
C046 C 0.8923(2) 0.7936(2) -0.1151(2) 0.0629(9) Uani 1 1 d . . . . .
H04A H 0.891081 0.776082 -0.168513 0.094 Uiso 1 1 calc R U . . .
H04B H 0.943774 0.819223 -0.094967 0.094 Uiso 1 1 calc R U . . .
H04C H 0.852793 0.833090 -0.094845 0.094 Uiso 1 1 calc R U . . .
C55 C 0.3888(3) 0.8886(4) 0.0809(4) 0.0649(10) Uiso 0.4 1 d DG . P B 2
C0 C 0.4451(4) 0.8561(4) 0.1112(5) 0.0649(10) Uiso 0.4 1 d G . P B 2
H0 H 0.432729 0.807822 0.120061 0.078 Uiso 0.4 1 calc R U P B 2
C65 C 0.5194(4) 0.8943(4) 0.1285(5) 0.0649(10) Uiso 0.4 1 d G . P B 2
H65 H 0.557803 0.872092 0.149262 0.078 Uiso 0.4 1 calc R U P B 2
C67 C 0.5374(3) 0.9650(4) 0.1156(4) 0.0649(10) Uiso 0.4 1 d G . P B 2
H67 H 0.588193 0.991051 0.127414 0.078 Uiso 0.4 1 calc R U P B 2
C66 C 0.4812(4) 0.9974(3) 0.0852(4) 0.0649(10) Uiso 0.4 1 d G . P B 2
H66 H 0.493509 1.045741 0.076366 0.078 Uiso 0.4 1 calc R U P B 2
C68 C 0.4069(4) 0.9593(4) 0.0679(4) 0.0649(10) Uiso 0.4 1 d G . P B 2
H68 H 0.368435 0.981471 0.047164 0.078 Uiso 0.4 1 calc R U P B 2
C048 C 0.7440(2) 0.4554(2) 0.6057(2) 0.0601(9) Uani 1 1 d . . . . .
H04D H 0.721048 0.412944 0.560785 0.090 Uiso 1 1 calc R U . . .
H04E H 0.799908 0.463427 0.600172 0.090 Uiso 1 1 calc R U . . .
H04F H 0.719299 0.506692 0.614854 0.090 Uiso 1 1 calc R U . . .
C61 C 0.7432(4) 0.9155(4) 0.0219(4) 0.0429(13) Uani 0.55 1 d D . P C 2
C60 C 0.7624(3) 0.8937(4) 0.0850(4) 0.0513(14) Uani 0.55 1 d D . P C 2
H60A H 0.802186 0.853645 0.071614 0.077 Uiso 0.55 1 calc R U P C 2
H60B H 0.715591 0.870230 0.099089 0.077 Uiso 0.55 1 calc R U P C 2
H60C H 0.782196 0.942911 0.126279 0.077 Uiso 0.55 1 calc R U P C 2
C69 C 0.3136(5) 0.8441(6) 0.0683(6) 0.0649(10) Uiso 0.4 1 d D . P B 2
H69A H 0.319320 0.790572 0.070990 0.097 Uiso 0.4 1 calc R U P B 2
H69B H 0.292394 0.836652 0.019663 0.097 Uiso 0.4 1 calc R U P B 2
H69C H 0.278247 0.875036 0.105638 0.097 Uiso 0.4 1 calc R U P B 2
C58 C 0.44259(19) 0.9750(2) 0.0802(2) 0.0460(4) Uiso 0.6 1 d G . P D 1
H58 H 0.409892 1.005936 0.062876 0.055 Uiso 0.6 1 calc R U P D 1
C71 C 0.41262(16) 0.9040(2) 0.0872(2) 0.0460(4) Uiso 0.6 1 d DG . P D 1
C70 C 0.4605(2) 0.8588(2) 0.1125(3) 0.0460(4) Uiso 0.6 1 d G . P D 1
H70 H 0.439974 0.810251 0.117263 0.055 Uiso 0.6 1 calc R U P D 1
C72 C 0.53827(19) 0.8846(2) 0.1308(2) 0.0460(4) Uiso 0.6 1 d G . P D 1
H72 H 0.570968 0.853689 0.148068 0.055 Uiso 0.6 1 calc R U P D 1
C57 C 0.56824(16) 0.9556(2) 0.1238(2) 0.0460(4) Uiso 0.6 1 d G . P D 1
H57 H 0.621424 0.973250 0.136277 0.055 Uiso 0.6 1 calc R U P D 1
C56 C 0.5204(2) 1.00083(17) 0.0985(2) 0.0460(4) Uiso 0.6 1 d G . P D 1
H56 H 0.540888 1.049374 0.093681 0.055 Uiso 0.6 1 calc R U P D 1
C59 C 0.3265(3) 0.8794(3) 0.0654(3) 0.0460(4) Uiso 0.6 1 d D . P D 1
H59A H 0.294867 0.906599 0.107491 0.069 Uiso 0.6 1 calc R U P D 1
H59B H 0.317658 0.820021 0.049715 0.069 Uiso 0.6 1 calc R U P D 1
H59C H 0.312013 0.895913 0.025060 0.069 Uiso 0.6 1 calc R U P D 1
C62 C 0.7353(9) 0.9273(9) 0.1194(7) 0.109(3) Uiso 0.45 1 d D . P A 1
H62A H 0.731198 0.873082 0.122109 0.164 Uiso 0.45 1 calc R U P A 1
H62B H 0.691512 0.958318 0.143744 0.164 Uiso 0.45 1 calc R U P A 1
H62C H 0.784224 0.956414 0.143682 0.164 Uiso 0.45 1 calc R U P A 1
C63 C 0.7338(12) 0.9179(13) 0.0402(8) 0.109(3) Uiso 0.45 1 d D . P A 1
N5 N 0.7316(8) 0.9321(8) -0.0277(4) 0.068(2) Uani 0.55 1 d D . P C 2
C1A C 0.6094(2) 0.5726(2) 0.7580(2) 0.0449(9) Uani 0.75 1 d . . P . .
N6 N 0.6558(3) 0.5968(2) 0.7300(3) 0.0746(13) Uani 0.75 1 d . U P . .
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'
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
Cl2 Ir1 Cl1 81.480(13) . . ?
N3 Ir1 Cl1 96.51(4) . . ?
N3 Ir1 Cl2 84.28(4) . . ?
N3 Ir1 N1 178.92(6) . . ?
N1 Ir1 Cl1 82.60(4) . . ?
N1 Ir1 Cl2 96.17(4) . . ?
C1 Ir1 Cl1 95.65(5) . . ?
C1 Ir1 Cl2 174.01(5) . . ?
C1 Ir1 N3 90.85(6) . . ?
C1 Ir1 N1 88.64(7) . . ?
C28 Ir1 Cl1 171.84(5) . . ?
C28 Ir1 Cl2 93.05(5) . . ?
C28 Ir1 N3 88.92(6) . . ?
C28 Ir1 N1 92.03(6) . . ?
C28 Ir1 C1 90.34(7) . . ?
Cl2 Ir2 Cl1 81.407(13) . . ?
N005 Ir2 Cl1 83.34(4) . . ?
N005 Ir2 Cl2 96.16(4) . . ?
N005 Ir2 N006 178.49(6) . . ?
N006 Ir2 Cl1 96.58(4) . . ?
N006 Ir2 Cl2 85.32(4) . . ?
C00K Ir2 Cl1 171.74(5) . . ?
C00K Ir2 Cl2 92.86(5) . . ?
C00K Ir2 N005 91.42(7) . . ?
C00K Ir2 N006 88.83(7) . . ?
C00O Ir2 Cl1 96.65(5) . . ?
C00O Ir2 Cl2 175.23(5) . . ?
C00O Ir2 N005 87.92(7) . . ?
C00O Ir2 N006 90.59(7) . . ?
C00O Ir2 C00K 89.51(7) . . ?
Ir1 Cl1 Ir2 97.850(14) . . ?
Ir1 Cl2 Ir2 99.261(14) . . ?
C00D N005 Ir2 122.71(12) . . ?
C00D N005 C00L 107.36(15) . . ?
C00L N005 Ir2 129.85(12) . . ?
C00E N006 Ir2 123.21(12) . . ?
C00E N006 C00J 107.28(15) . . ?
C00J N006 Ir2 129.24(12) . . ?
C42 N3 Ir1 123.30(12) . . ?
C42 N3 C54 107.30(14) . . ?
C54 N3 Ir1 129.39(12) . . ?
C27 N1 Ir1 130.34(12) . . ?
C15 N1 Ir1 122.53(12) . . ?
C15 N1 C27 107.13(14) . . ?
C00E N009 C00N 106.98(15) . . ?
C00E N009 C01F 127.61(16) . . ?
C00N N009 C01F 123.13(15) . . ?
C49 N4 C43 121.96(15) . . ?
C42 N4 C49 107.28(14) . . ?
C42 N4 C43 129.57(15) . . ?
C00D N00B C00H 107.20(15) . . ?
C00D N00B C00P 127.33(15) . . ?
C00H N00B C00P 124.17(15) . . ?
C15 N2 C22 107.33(14) . . ?
C15 N2 C16 128.66(15) . . ?
C22 N2 C16 121.37(15) . . ?
N005 C00D N00B 110.82(15) . . ?
N005 C00D C00Q 125.15(16) . . ?
N00B C00D C00Q 123.78(16) . . ?
N006 C00E N009 110.95(16) . . ?
N006 C00E C013 125.39(16) . . ?
N009 C00E C013 123.58(16) . . ?
C13 C1 Ir1 121.34(13) . . ?
C2 C1 Ir1 121.70(13) . . ?
C2 C1 C13 116.35(16) . . ?
C29 C28 Ir1 120.94(13) . . ?
C29 C28 C40 116.60(16) . . ?
C40 C28 Ir1 121.86(13) . . ?
N00B C00H C00L 106.13(15) . . ?
N00B C00H C01A 131.96(17) . . ?
C01A C00H C00L 121.78(17) . . ?
C00O C00I H00I 119.0 . . ?
C00X C00I H00I 119.0 . . ?
C00X C00I C00O 121.90(18) . . ?
N006 C00J C00N 108.60(16) . . ?
C01C C00J N006 130.22(17) . . ?
C01C C00J C00N 121.13(17) . . ?
C010 C00K Ir2 121.48(14) . . ?
C018 C00K Ir2 121.28(14) . . ?
C018 C00K C010 116.52(17) . . ?
N005 C00L C00H 108.49(16) . . ?
N005 C00L C01J 130.14(17) . . ?
C01J C00L C00H 121.30(16) . . ?
C00O C00M C00Q 121.66(16) . . ?
C00O C00M C00Y 120.87(16) . . ?
C00Y C00M C00Q 117.48(16) . . ?
C00J C00N N009 106.18(15) . . ?
C01E C00N N009 131.67(17) . . ?
C01E C00N C00J 122.07(18) . . ?
C00I C00O Ir2 121.47(13) . . ?
C00I C00O C00M 116.69(16) . . ?
C00M C00O Ir2 121.41(13) . . ?
C01B C00P N00B 119.27(17) . . ?
C01U C00P N00B 119.91(17) . . ?
C01U C00P C01B 120.82(18) . . ?
C00M C00Q C00D 118.04(16) . . ?
C012 C00Q C00D 120.32(16) . . ?
C012 C00Q C00M 120.93(16) . . ?
C53 C52 H52 119.1 . . ?
C53 C52 C51 121.83(17) . . ?
C51 C52 H52 119.1 . . ?
C26 C25 H25 119.0 . . ?
C26 C25 C24 121.98(17) . . ?
C24 C25 H25 119.0 . . ?
N1 C27 C22 108.34(15) . . ?
C26 C27 N1 131.39(16) . . ?
C26 C27 C22 120.26(16) . . ?
N1 C15 N2 110.78(15) . . ?
N1 C15 C14 126.01(15) . . ?
N2 C15 C14 123.20(15) . . ?
N4 C49 C50 130.50(16) . . ?
N4 C49 C54 106.51(15) . . ?
C50 C49 C54 122.93(17) . . ?
C52 C53 H53 121.5 . . ?
C52 C53 C54 117.04(16) . . ?
C54 C53 H53 121.5 . . ?
C00I C00X H00X 119.7 . . ?
C01P C00X C00I 120.64(18) . . ?
C01P C00X H00X 119.7 . . ?
C00M C00Y C01O 119.47(17) . . ?
C01P C00Y C00M 118.56(17) . . ?
C01P C00Y C01O 121.86(17) . . ?
C44 C43 N4 119.96(16) . . ?
C44 C43 C48 120.97(17) . . ?
C48 C43 N4 119.01(16) . . ?
C00K C010 C013 121.81(17) . . ?
C00K C010 C01Q 120.77(17) . . ?
C01Q C010 C013 117.42(17) . . ?
C28 C29 H29 118.9 . . ?
C28 C29 C30 122.21(18) . . ?
C30 C29 H29 118.9 . . ?
C00Q C012 H012 119.4 . . ?
C00Q C012 C01R 121.15(17) . . ?
C01R C012 H012 119.4 . . ?
C010 C013 C00E 118.70(16) . . ?
C014 C013 C00E 119.66(17) . . ?
C014 C013 C010 121.20(17) . . ?
C013 C014 H014 119.4 . . ?
C013 C014 C01L 121.29(18) . . ?
C01L C014 H014 119.4 . . ?
C1 C13 C14 121.75(16) . . ?
C5 C13 C1 120.64(16) . . ?
C5 C13 C14 117.60(16) . . ?
N2 C22 C27 106.42(15) . . ?
N2 C22 C23 130.54(17) . . ?
C23 C22 C27 122.99(17) . . ?
C25 C26 C27 117.08(17) . . ?
C25 C26 H26 121.5 . . ?
C27 C26 H26 121.5 . . ?
C00K C018 H018 118.9 . . ?
C019 C018 C00K 122.16(18) . . ?
C019 C018 H018 118.9 . . ?
C018 C019 H019 119.7 . . ?
C01Z C019 C018 120.54(19) . . ?
C01Z C019 H019 119.7 . . ?
C00H C01A H01A 121.7 . . ?
C021 C01A C00H 116.51(18) . . ?
C021 C01A H01A 121.7 . . ?
C00P C01B H01B 120.5 . . ?
C00P C01B C02G 119.0(2) . . ?
C02G C01B H01B 120.5 . . ?
C00J C01C H01C 121.4 . . ?
C01N C01C C00J 117.14(18) . . ?
C01N C01C H01C 121.4 . . ?
C49 C50 H50 121.8 . . ?
C51 C50 C49 116.38(17) . . ?
C51 C50 H50 121.8 . . ?
C00N C01E H01E 121.8 . . ?
C01Y C01E C00N 116.46(18) . . ?
C01Y C01E H01E 121.8 . . ?
C01V C01F N009 119.83(18) . . ?
C02I C01F N009 119.19(18) . . ?
C02I C01F C01V 120.91(19) . . ?
C13 C14 C15 119.46(15) . . ?
C12 C14 C15 119.63(16) . . ?
C12 C14 C13 120.61(16) . . ?
C52 C51 H51 119.3 . . ?
C50 C51 C52 121.49(17) . . ?
C50 C51 H51 119.3 . . ?
N3 C42 N4 110.51(15) . . ?
N3 C42 C41 125.73(15) . . ?
N4 C42 C41 123.74(15) . . ?
C00L C01J H01J 121.6 . . ?
C02B C01J C00L 116.85(18) . . ?
C02B C01J H01J 121.6 . . ?
N3 C54 C49 108.39(15) . . ?
N3 C54 C53 131.29(16) . . ?
C49 C54 C53 120.31(16) . . ?
C026 C01L C014 118.97(18) . . ?
C02K C01L C014 120.86(19) . . ?
C02K C01L C026 120.10(19) . . ?
C28 C40 C41 122.20(16) . . ?
C32 C40 C28 120.39(17) . . ?
C32 C40 C41 117.41(16) . . ?
C01C C01N H01N 119.3 . . ?
C01C C01N C01Y 121.42(18) . . ?
C01Y C01N H01N 119.3 . . ?
C01R C01O C00Y 119.35(17) . . ?
C023 C01O C00Y 122.58(18) . . ?
C023 C01O C01R 117.92(18) . . ?
C00X C01P C00Y 120.22(17) . . ?
C00X C01P H01P 119.9 . . ?
C00Y C01P H01P 119.9 . . ?
C010 C01Q C026 119.40(18) . . ?
C01Z C01Q C010 118.62(18) . . ?
C01Z C01Q C026 121.88(18) . . ?
C01O C01R C012 119.31(17) . . ?
C02J C01R C012 120.57(18) . . ?
C02J C01R C01O 120.07(18) . . ?
C40 C41 C42 119.62(16) . . ?
C39 C41 C42 119.24(17) . . ?
C39 C41 C40 120.80(17) . . ?
C14 C12 H12 119.3 . . ?
C14 C12 C11 121.43(17) . . ?
C11 C12 H12 119.3 . . ?
C00P C01U H01U 120.4 . . ?
C00P C01U C02M 119.24(19) . . ?
C02M C01U H01U 120.4 . . ?
C01F C01V H01V 120.5 . . ?
C01F C01V C02Z 119.1(2) . . ?
C02Z C01V H01V 120.5 . . ?
C25 C24 H24 119.3 . . ?
C23 C24 C25 121.34(17) . . ?
C23 C24 H24 119.3 . . ?
C11 C6 C5 119.33(17) . . ?
C11 C6 C7 117.95(18) . . ?
C7 C6 C5 122.65(19) . . ?
C01E C01Y C01N 121.77(18) . . ?
C01E C01Y H01Y 119.1 . . ?
C01N C01Y H01Y 119.1 . . ?
C019 C01Z C01Q 120.42(19) . . ?
C019 C01Z H01Z 119.8 . . ?
C01Q C01Z H01Z 119.8 . . ?
C1 C2 H2 118.9 . . ?
C1 C2 C3 122.20(18) . . ?
C3 C2 H2 118.9 . . ?
C01A C021 H021 119.0 . . ?
C01A C021 C02B 122.04(17) . . ?
C02B C021 H021 119.0 . . ?
C17 C16 N2 119.47(17) . . ?
C17 C16 C21 121.03(18) . . ?
C21 C16 N2 119.38(18) . . ?
C01O C023 H023 119.5 . . ?
C02R C023 C01O 121.0(2) . . ?
C02R C023 H023 119.5 . . ?
C40 C32 C33 119.69(18) . . ?
C31 C32 C40 118.81(18) . . ?
C31 C32 C33 121.43(18) . . ?
C22 C23 H23 121.8 . . ?
C24 C23 C22 116.33(17) . . ?
C24 C23 H23 121.8 . . ?
C01L C026 C01Q 119.58(18) . . ?
C033 C026 C01L 117.70(19) . . ?
C033 C026 C01Q 122.56(19) . . ?
C43 C44 H44 120.5 . . ?
C43 C44 C45 119.02(18) . . ?
C45 C44 H44 120.5 . . ?
C16 C17 H17 120.4 . . ?
C16 C17 C18 119.21(19) . . ?
C18 C17 H17 120.4 . . ?
C02Q C029 C03I 120.7(2) . . ?
C03A C029 C02Q 117.7(2) . . ?
C03A C029 C03I 121.7(2) . . ?
C41 C39 H39 119.2 . . ?
C41 C39 C38 121.64(18) . . ?
C38 C39 H39 119.2 . . ?
C01J C02B C021 121.51(18) . . ?
C01J C02B H02B 119.2 . . ?
C021 C02B H02B 119.2 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.58(18) . . ?
C4 C3 H3 119.7 . . ?
C38 C33 C32 119.33(17) . . ?
C34 C33 C32 122.9(2) . . ?
C34 C33 C38 117.70(19) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 C29 120.43(19) . . ?
C31 C30 H30 119.8 . . ?
C6 C11 C12 119.37(17) . . ?
C6 C11 C10 119.94(18) . . ?
C10 C11 C12 120.69(19) . . ?
C01B C02G H02G 119.7 . . ?
C02T C02G C01B 120.5(2) . . ?
C02T C02G H02G 119.7 . . ?
C13 C5 C6 119.52(17) . . ?
C4 C5 C13 118.44(17) . . ?
C4 C5 C6 122.02(17) . . ?
C01F C02I H02I 120.3 . . ?
C01F C02I C03O 119.4(2) . . ?
C03O C02I H02I 120.3 . . ?
C01R C02J H02J 119.7 . . ?
C036 C02J C01R 120.6(2) . . ?
C036 C02J H02J 119.7 . . ?
C01L C02K H02K 119.6 . . ?
C03S C02K C01L 120.7(2) . . ?
C03S C02K H02K 119.6 . . ?
C44 C45 H45 119.9 . . ?
C46 C45 C44 120.23(19) . . ?
C46 C45 H45 119.9 . . ?
C01U C02M H02M 119.8 . . ?
C02T C02M C01U 120.5(2) . . ?
C02T C02M H02M 119.8 . . ?
C33 C38 C39 119.31(18) . . ?
C33 C38 C37 120.11(19) . . ?
C37 C38 C39 120.6(2) . . ?
C43 C48 H48 120.3 . . ?
C43 C48 C47 119.40(19) . . ?
C47 C48 H48 120.3 . . ?
C11 C10 H10 119.7 . . ?
C9 C10 C11 120.5(2) . . ?
C9 C10 H10 119.7 . . ?
C029 C02Q H02Q 119.2 . . ?
C032 C02Q C029 121.7(2) . . ?
C032 C02Q H02Q 119.2 . . ?
C023 C02R H02R 119.6 . . ?
C023 C02R C036 120.9(2) . . ?
C036 C02R H02R 119.6 . . ?
C33 C34 H34 119.5 . . ?
C35 C34 C33 121.0(2) . . ?
C35 C34 H34 119.5 . . ?
C02G C02T C02M 119.8(2) . . ?
C02G C02T H02T 120.1 . . ?
C02M C02T H02T 120.1 . . ?
C3 C4 C5 120.14(18) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C6 C7 H7 119.4 . . ?
C8 C7 C6 121.2(2) . . ?
C8 C7 H7 119.4 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.3(2) . . ?
C19 C18 H18 119.9 . . ?
C16 C21 H21 120.5 . . ?
C16 C21 C20 119.0(2) . . ?
C20 C21 H21 120.5 . . ?
C32 C31 H31 119.8 . . ?
C30 C31 C32 120.34(18) . . ?
C30 C31 H31 119.8 . . ?
C01V C02Z H02Z 119.8 . . ?
C03F C02Z C01V 120.3(2) . . ?
C03F C02Z H02Z 119.8 . . ?
C03E C030 H030 120.2 . . ?
C03K C030 H030 120.2 . . ?
C03K C030 C03E 119.7(3) . . ?
C10 C9 H9 120.1 . . ?
C10 C9 C8 119.8(2) . . ?
C8 C9 H9 120.1 . . ?
C02Q C032 H032 120.0 . . ?
C03B C032 C02Q 120.1(2) . . ?
C03B C032 H032 120.0 . . ?
C026 C033 H033 119.5 . . ?
C03J C033 C026 121.0(2) . . ?
C03J C033 H033 119.5 . . ?
C03K C034 H034 120.4 . . ?
C03K C034 C03U 119.1(2) . . ?
C03U C034 H034 120.4 . . ?
C7 C8 C9 120.5(2) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C02J C036 C02R 119.5(2) . . ?
C02J C036 H036 120.2 . . ?
C02R C036 H036 120.2 . . ?
C03C C037 C03P 118.1(3) . . ?
C03C C037 C046 120.6(3) . . ?
C03P C037 C046 121.3(3) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.0(2) . . ?
C20 C19 H19 120.0 . . ?
C03A C039 H039 119.8 . . ?
C03B C039 H039 119.8 . . ?
C03B C039 C03A 120.4(3) . . ?
C029 C03A C039 120.8(3) . . ?
C029 C03A H03A 119.6 . . ?
C039 C03A H03A 119.6 . . ?
C032 C03B C039 119.5(3) . . ?
C032 C03B H03B 120.3 . . ?
C039 C03B H03B 120.3 . . ?
C037 C03C H03L 119.6 . . ?
C037 C03C C040 120.8(3) . . ?
C040 C03C H03L 119.6 . . ?
C45 C46 H46 119.9 . . ?
C47 C46 C45 120.16(18) . . ?
C47 C46 H46 119.9 . . ?
C030 C03E C03W 120.6(2) . . ?
C03R C03E C030 118.6(2) . . ?
C03R C03E C03W 120.8(2) . . ?
C02Z C03F H03F 120.0 . . ?
C03O C03F C02Z 119.9(2) . . ?
C03O C03F H03F 120.0 . . ?
C34 C35 H35 119.5 . . ?
C34 C35 C36 121.0(2) . . ?
C36 C35 H35 119.5 . . ?
C48 C47 H47 119.9 . . ?
C46 C47 C48 120.2(2) . . ?
C46 C47 H47 119.9 . . ?
C029 C03I H03C 109.5 . . ?
C029 C03I H03D 109.5 . . ?
C029 C03I H03E 109.5 . . ?
H03C C03I H03D 109.5 . . ?
H03C C03I H03E 109.5 . . ?
H03D C03I H03E 109.5 . . ?
C033 C03J H03J 119.6 . . ?
C033 C03J C03S 120.9(2) . . ?
C03S C03J H03J 119.6 . . ?
C030 C03K C034 121.7(2) . . ?
C030 C03K H03K 119.1 . . ?
C034 C03K H03K 119.1 . . ?
C38 C37 H37 119.8 . . ?
C36 C37 C38 120.4(2) . . ?
C36 C37 H37 119.8 . . ?
C35 C36 H36 120.2 . . ?
C37 C36 C35 119.7(2) . . ?
C37 C36 H36 120.2 . . ?
C21 C20 H20 119.7 . . ?
C19 C20 C21 120.5(2) . . ?
C19 C20 H20 119.7 . . ?
C02I C03O H03O 119.8 . . ?
C03F C03O C02I 120.4(2) . . ?
C03F C03O H03O 119.8 . . ?
C037 C03P H03P 119.3 . . ?
C03T C03P C037 121.4(3) . . ?
C03T C03P H03P 119.3 . . ?
H03M C03Q H03N 109.5 . . ?
H03M C03Q H03Q 109.5 . . ?
H03N C03Q H03Q 109.5 . . ?
C03V C03Q H03M 109.5 . . ?
C03V C03Q H03N 109.5 . . ?
C03V C03Q H03Q 109.5 . . ?
C03E C03R H03R 119.3 . . ?
C03U C03R C03E 121.5(2) . . ?
C03U C03R H03R 119.3 . . ?
C02K C03S C03J 119.5(2) . . ?
C02K C03S H03S 120.3 . . ?
C03J C03S H03S 120.3 . . ?
C03P C03T H03T 119.9 . . ?
C03P C03T C03Z 120.1(3) . . ?
C03Z C03T H03T 119.9 . . ?
C034 C03U H03U 120.3 . . ?
C03R C03U C034 119.4(3) . . ?
C03R C03U H03U 120.3 . . ?
N03X C03V C03Q 179.1(3) . . ?
C03E C03W H03G 109.5 . . ?
C03E C03W H03H 109.5 . . ?
C03E C03W H03I 109.5 . . ?
H03G C03W H03H 109.5 . . ?
H03G C03W H03I 109.5 . . ?
H03H C03W H03I 109.5 . . ?
N043 C03Y C048 176.5(3) . . ?
C03T C03Z H03Z 120.2 . . ?
C040 C03Z C03T 119.7(3) . . ?
C040 C03Z H03Z 120.2 . . ?
C03C C040 H040 120.0 . . ?
C03Z C040 C03C 119.9(3) . . ?
C03Z C040 H040 120.0 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C1A C64 H64A 109.5 . . ?
C1A C64 H64B 109.5 . . ?
C1A C64 H64C 109.5 . . ?
C037 C046 H04A 109.5 . . ?
C037 C046 H04B 109.5 . . ?
C037 C046 H04C 109.5 . . ?
H04A C046 H04B 109.5 . . ?
H04A C046 H04C 109.5 . . ?
H04B C046 H04C 109.5 . . ?
C0 C55 C68 120.0 . . ?
C0 C55 C69 113.8(6) . . ?
C68 C55 C69 126.2(6) . . ?
C55 C0 H0 120.0 . . ?
C65 C0 C55 120.0 . . ?
C65 C0 H0 120.0 . . ?
C0 C65 H65 120.0 . . ?
C67 C65 C0 120.0 . . ?
C67 C65 H65 120.0 . . ?
C65 C67 H67 120.0 . . ?
C65 C67 C66 120.0 . . ?
C66 C67 H67 120.0 . . ?
C67 C66 H66 120.0 . . ?
C68 C66 C67 120.0 . . ?
C68 C66 H66 120.0 . . ?
C55 C68 H68 120.0 . . ?
C66 C68 C55 120.0 . . ?
C66 C68 H68 120.0 . . ?
C03Y C048 H04D 109.5 . . ?
C03Y C048 H04E 109.5 . . ?
C03Y C048 H04F 109.5 . . ?
H04D C048 H04E 109.5 . . ?
H04D C048 H04F 109.5 . . ?
H04E C048 H04F 109.5 . . ?
N5 C61 C60 177.1(9) . . ?
C61 C60 H60A 109.5 . . ?
C61 C60 H60B 109.5 . . ?
C61 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C55 C69 H69A 109.5 . . ?
C55 C69 H69B 109.5 . . ?
C55 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C71 C58 H58 120.0 . . ?
C71 C58 C56 120.0 . . ?
C56 C58 H58 120.0 . . ?
C58 C71 C59 116.8(3) . . ?
C70 C71 C58 120.0 . . ?
C70 C71 C59 123.2(3) . . ?
C71 C70 H70 120.0 . . ?
C71 C70 C72 120.0 . . ?
C72 C70 H70 120.0 . . ?
C70 C72 H72 120.0 . . ?
C70 C72 C57 120.0 . . ?
C57 C72 H72 120.0 . . ?
C72 C57 H57 120.0 . . ?
C56 C57 C72 120.0 . . ?
C56 C57 H57 120.0 . . ?
C58 C56 H56 120.0 . . ?
C57 C56 C58 120.0 . . ?
C57 C56 H56 120.0 . . ?
C71 C59 H59A 109.5 . . ?
C71 C59 H59B 109.5 . . ?
C71 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C63 C62 H62A 109.5 . . ?
C63 C62 H62B 109.5 . . ?
C63 C62 H62C 109.5 . . ?
N0 C63 C62 171(3) . . ?
N6 C1A C64 178.0(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 Cl1 2.5332(4) . ?
Ir1 Cl2 2.5050(4) . ?
Ir1 N3 2.0362(14) . ?
Ir1 N1 2.0366(14) . ?
Ir1 C1 2.0055(18) . ?
Ir1 C28 2.0045(18) . ?
Ir2 Cl1 2.5336(4) . ?
Ir2 Cl2 2.5083(4) . ?
Ir2 N005 2.0262(15) . ?
Ir2 N006 2.0272(15) . ?
Ir2 C00K 2.0102(18) . ?
Ir2 C00O 2.0071(18) . ?
N005 C00D 1.326(2) . ?
N005 C00L 1.391(2) . ?
N006 C00E 1.322(2) . ?
N006 C00J 1.395(2) . ?
N3 C42 1.331(2) . ?
N3 C54 1.394(2) . ?
N1 C27 1.396(2) . ?
N1 C15 1.329(2) . ?
N009 C00E 1.383(2) . ?
N009 C00N 1.395(2) . ?
N009 C01F 1.440(2) . ?
N4 C49 1.387(2) . ?
N4 C43 1.439(2) . ?
N4 C42 1.383(2) . ?
N00B C00D 1.380(2) . ?
N00B C00H 1.392(2) . ?
N00B C00P 1.435(2) . ?
N2 C15 1.381(2) . ?
N2 C22 1.386(2) . ?
N2 C16 1.439(2) . ?
C00D C00Q 1.467(2) . ?
C00E C013 1.465(3) . ?
C1 C13 1.432(2) . ?
C1 C2 1.396(2) . ?
C28 C29 1.394(3) . ?
C28 C40 1.436(2) . ?
C00H C00L 1.400(2) . ?
C00H C01A 1.395(2) . ?
C00I H00I 0.9500 . ?
C00I C00O 1.401(2) . ?
C00I C00X 1.395(3) . ?
C00J C00N 1.395(2) . ?
C00J C01C 1.391(3) . ?
C00K C010 1.428(3) . ?
C00K C018 1.403(3) . ?
C00L C01J 1.396(3) . ?
C00M C00O 1.426(2) . ?
C00M C00Q 1.453(2) . ?
C00M C00Y 1.426(2) . ?
C00N C01E 1.395(3) . ?
C00P C01B 1.390(3) . ?
C00P C01U 1.388(3) . ?
C00Q C012 1.363(3) . ?
C52 H52 0.9500 . ?
C52 C53 1.388(3) . ?
C52 C51 1.408(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.389(3) . ?
C25 C24 1.405(3) . ?
C27 C22 1.400(2) . ?
C27 C26 1.395(2) . ?
C15 C14 1.464(2) . ?
C49 C50 1.395(2) . ?
C49 C54 1.396(2) . ?
C53 H53 0.9500 . ?
C53 C54 1.397(2) . ?
C00X H00X 0.9500 . ?
C00X C01P 1.378(3) . ?
C00Y C01O 1.458(3) . ?
C00Y C01P 1.405(3) . ?
C43 C44 1.383(3) . ?
C43 C48 1.386(3) . ?
C010 C013 1.453(3) . ?
C010 C01Q 1.429(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.401(3) . ?
C012 H012 0.9500 . ?
C012 C01R 1.430(3) . ?
C013 C014 1.362(3) . ?
C014 H014 0.9500 . ?
C014 C01L 1.428(3) . ?
C13 C14 1.454(2) . ?
C13 C5 1.425(2) . ?
C22 C23 1.391(2) . ?
C26 H26 0.9500 . ?
C018 H018 0.9500 . ?
C018 C019 1.393(3) . ?
C019 H019 0.9500 . ?
C019 C01Z 1.375(3) . ?
C01A H01A 0.9500 . ?
C01A C021 1.378(3) . ?
C01B H01B 0.9500 . ?
C01B C02G 1.394(3) . ?
C01C H01C 0.9500 . ?
C01C C01N 1.383(3) . ?
C50 H50 0.9500 . ?
C50 C51 1.377(3) . ?
C01E H01E 0.9500 . ?
C01E C01Y 1.381(3) . ?
C01F C01V 1.388(3) . ?
C01F C02I 1.384(3) . ?
C14 C12 1.367(2) . ?
C51 H51 0.9500 . ?
C42 C41 1.461(2) . ?
C01J H01J 0.9500 . ?
C01J C02B 1.382(3) . ?
C01L C026 1.415(3) . ?
C01L C02K 1.411(3) . ?
C40 C41 1.454(2) . ?
C40 C32 1.425(2) . ?
C01N H01N 0.9500 . ?
C01N C01Y 1.407(3) . ?
C01O C01R 1.415(3) . ?
C01O C023 1.412(3) . ?
C01P H01P 0.9500 . ?
C01Q C01Z 1.406(3) . ?
C01Q C026 1.459(3) . ?
C01R C02J 1.410(3) . ?
C41 C39 1.366(2) . ?
C12 H12 0.9500 . ?
C12 C11 1.427(3) . ?
C01U H01U 0.9500 . ?
C01U C02M 1.389(3) . ?
C01V H01V 0.9500 . ?
C01V C02Z 1.392(3) . ?
C24 H24 0.9500 . ?
C24 C23 1.384(3) . ?
C6 C11 1.410(3) . ?
C6 C5 1.457(3) . ?
C6 C7 1.413(3) . ?
C01Y H01Y 0.9500 . ?
C01Z H01Z 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.398(3) . ?
C021 H021 0.9500 . ?
C021 C02B 1.407(3) . ?
C16 C17 1.381(3) . ?
C16 C21 1.383(3) . ?
C023 H023 0.9500 . ?
C023 C02R 1.380(3) . ?
C32 C33 1.459(3) . ?
C32 C31 1.406(3) . ?
C23 H23 0.9500 . ?
C026 C033 1.412(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.393(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.393(3) . ?
C029 C02Q 1.396(3) . ?
C029 C03A 1.384(4) . ?
C029 C03I 1.509(3) . ?
C39 H39 0.9500 . ?
C39 C38 1.421(3) . ?
C02B H02B 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.373(3) . ?
C33 C38 1.412(3) . ?
C33 C34 1.410(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.372(3) . ?
C11 C10 1.414(3) . ?
C02G H02G 0.9500 . ?
C02G C02T 1.382(3) . ?
C5 C4 1.411(3) . ?
C02I H02I 0.9500 . ?
C02I C03O 1.394(3) . ?
C02J H02J 0.9500 . ?
C02J C036 1.379(3) . ?
C02K H02K 0.9500 . ?
C02K C03S 1.373(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.389(3) . ?
C02M H02M 0.9500 . ?
C02M C02T 1.385(3) . ?
C38 C37 1.417(3) . ?
C48 H48 0.9500 . ?
C48 C47 1.391(3) . ?
C10 H10 0.9500 . ?
C10 C9 1.377(3) . ?
C02Q H02Q 0.9500 . ?
C02Q C032 1.381(3) . ?
C02R H02R 0.9500 . ?
C02R C036 1.395(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.382(3) . ?
C02T H02T 0.9500 . ?
C4 H4 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.377(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.378(3) . ?
C21 H21 0.9500 . ?
C21 C20 1.393(3) . ?
C31 H31 0.9500 . ?
C02Z H02Z 0.9500 . ?
C02Z C03F 1.391(4) . ?
C030 H030 0.9500 . ?
C030 C03E 1.392(3) . ?
C030 C03K 1.374(4) . ?
C9 H9 0.9500 . ?
C9 C8 1.395(4) . ?
C032 H032 0.9500 . ?
C032 C03B 1.377(4) . ?
C033 H033 0.9500 . ?
C033 C03J 1.378(3) . ?
C034 H034 0.9500 . ?
C034 C03K 1.378(4) . ?
C034 C03U 1.390(4) . ?
C8 H8 0.9500 . ?
C036 H036 0.9500 . ?
C037 C03C 1.363(4) . ?
C037 C03P 1.411(4) . ?
C037 C046 1.487(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.378(4) . ?
C039 H039 0.9500 . ?
C039 C03A 1.398(4) . ?
C039 C03B 1.380(4) . ?
C03A H03A 0.9500 . ?
C03B H03B 0.9500 . ?
C03C H03L 0.9500 . ?
C03C C040 1.427(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.375(3) . ?
C03E C03R 1.390(3) . ?
C03E C03W 1.505(3) . ?
C03F H03F 0.9500 . ?
C03F C03O 1.377(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.386(4) . ?
C47 H47 0.9500 . ?
C03I H03C 0.9800 . ?
C03I H03D 0.9800 . ?
C03I H03E 0.9800 . ?
C03J H03J 0.9500 . ?
C03J C03S 1.397(3) . ?
C03K H03K 0.9500 . ?
C37 H37 0.9500 . ?
C37 C36 1.374(3) . ?
C36 H36 0.9500 . ?
C20 H20 0.9500 . ?
C03O H03O 0.9500 . ?
C03P H03P 0.9500 . ?
C03P C03T 1.360(4) . ?
C03Q H03M 0.9800 . ?
C03Q H03N 0.9800 . ?
C03Q H03Q 0.9800 . ?
C03Q C03V 1.455(4) . ?
C03R H03R 0.9500 . ?
C03R C03U 1.379(3) . ?
C03S H03S 0.9500 . ?
C03T H03T 0.9500 . ?
C03T C03Z 1.405(4) . ?
C03U H03U 0.9500 . ?
C03V N03X 1.139(4) . ?
C03W H03G 0.9800 . ?
C03W H03H 0.9800 . ?
C03W H03I 0.9800 . ?
C03Y N043 1.124(4) . ?
C03Y C048 1.451(5) . ?
C03Z H03Z 0.9500 . ?
C03Z C040 1.353(4) . ?
C040 H040 0.9500 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C64 C1A 1.428(6) . ?
N0 C63 1.169(9) . ?
C046 H04A 0.9800 . ?
C046 H04B 0.9800 . ?
C046 H04C 0.9800 . ?
C55 C0 1.3900 . ?
C55 C68 1.3900 . ?
C55 C69 1.447(10) . ?
C0 H0 0.9500 . ?
C0 C65 1.3900 . ?
C65 H65 0.9500 . ?
C65 C67 1.3900 . ?
C67 H67 0.9500 . ?
C67 C66 1.3900 . ?
C66 H66 0.9500 . ?
C66 C68 1.3900 . ?
C68 H68 0.9500 . ?
C048 H04D 0.9800 . ?
C048 H04E 0.9800 . ?
C048 H04F 0.9800 . ?
C61 C60 1.475(7) . ?
C61 N5 1.143(7) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C58 H58 0.9500 . ?
C58 C71 1.3900 . ?
C58 C56 1.3900 . ?
C71 C70 1.3900 . ?
C71 C59 1.531(5) . ?
C70 H70 0.9500 . ?
C70 C72 1.3900 . ?
C72 H72 0.9500 . ?
C72 C57 1.3900 . ?
C57 H57 0.9500 . ?
C57 C56 1.3900 . ?
C56 H56 0.9500 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C62 C63 1.509(9) . ?
C1A N6 1.132(6) . ?
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 N3 C42 N4 -179.70(11) . . . . ?
Ir1 N3 C42 C41 -1.5(2) . . . . ?
Ir1 N3 C54 C49 -179.91(12) . . . . ?
Ir1 N3 C54 C53 1.1(3) . . . . ?
Ir1 N1 C27 C22 -179.90(12) . . . . ?
Ir1 N1 C27 C26 1.4(3) . . . . ?
Ir1 N1 C15 N2 -179.97(11) . . . . ?
Ir1 N1 C15 C14 -1.2(3) . . . . ?
Ir1 C1 C13 C14 23.4(2) . . . . ?
Ir1 C1 C13 C5 -157.06(14) . . . . ?
Ir1 C1 C2 C3 165.86(15) . . . . ?
Ir1 C28 C29 C30 166.54(16) . . . . ?
Ir1 C28 C40 C41 20.4(2) . . . . ?
Ir1 C28 C40 C32 -158.97(14) . . . . ?
Ir2 N005 C00D N00B -176.36(11) . . . . ?
Ir2 N005 C00D C00Q -2.0(2) . . . . ?
Ir2 N005 C00L C00H 176.38(12) . . . . ?
Ir2 N005 C00L C01J -0.4(3) . . . . ?
Ir2 N006 C00E N009 -173.67(11) . . . . ?
Ir2 N006 C00E C013 3.2(3) . . . . ?
Ir2 N006 C00J C00N 173.36(12) . . . . ?
Ir2 N006 C00J C01C -4.0(3) . . . . ?
Ir2 C00K C010 C013 20.8(2) . . . . ?
Ir2 C00K C010 C01Q -158.63(14) . . . . ?
Ir2 C00K C018 C019 163.47(15) . . . . ?
N005 C00D C00Q C00M -36.7(3) . . . . ?
N005 C00D C00Q C012 152.88(18) . . . . ?
N005 C00L C01J C02B 175.39(18) . . . . ?
N006 C00E C013 C010 -37.5(3) . . . . ?
N006 C00E C013 C014 150.03(19) . . . . ?
N006 C00J C00N N009 0.4(2) . . . . ?
N006 C00J C00N C01E -176.76(17) . . . . ?
N006 C00J C01C C01N 176.58(19) . . . . ?
N3 C42 C41 C40 -31.9(3) . . . . ?
N3 C42 C41 C39 154.71(18) . . . . ?
N1 C27 C22 N2 0.1(2) . . . . ?
N1 C27 C22 C23 -177.43(17) . . . . ?
N1 C27 C26 C25 177.92(18) . . . . ?
N1 C15 C14 C13 -32.8(3) . . . . ?
N1 C15 C14 C12 153.43(18) . . . . ?
N009 C00E C013 C010 139.02(18) . . . . ?
N009 C00E C013 C014 -33.4(3) . . . . ?
N009 C00N C01E C01Y -176.92(19) . . . . ?
N009 C01F C01V C02Z -178.23(19) . . . . ?
N009 C01F C02I C03O 176.60(19) . . . . ?
N4 C49 C50 C51 -177.47(18) . . . . ?
N4 C49 C54 N3 -0.41(19) . . . . ?
N4 C49 C54 C53 178.72(16) . . . . ?
N4 C43 C44 C45 -179.37(17) . . . . ?
N4 C43 C48 C47 179.17(19) . . . . ?
N4 C42 C41 C40 146.06(17) . . . . ?
N4 C42 C41 C39 -27.3(3) . . . . ?
N00B C00D C00Q C00M 136.88(18) . . . . ?
N00B C00D C00Q C012 -33.5(3) . . . . ?
N00B C00H C00L N005 0.0(2) . . . . ?
N00B C00H C00L C01J 177.12(17) . . . . ?
N00B C00H C01A C021 -175.12(19) . . . . ?
N00B C00P C01B C02G -178.41(18) . . . . ?
N00B C00P C01U C02M 176.53(18) . . . . ?
N2 C15 C14 C13 145.85(17) . . . . ?
N2 C15 C14 C12 -28.0(3) . . . . ?
N2 C22 C23 C24 -177.72(19) . . . . ?
N2 C16 C17 C18 -176.88(18) . . . . ?
N2 C16 C21 C20 176.9(2) . . . . ?
C00D N005 C00L C00H -0.5(2) . . . . ?
C00D N005 C00L C01J -177.24(19) . . . . ?
C00D N00B C00H C00L 0.45(19) . . . . ?
C00D N00B C00H C01A 176.16(19) . . . . ?
C00D N00B C00P C01B 135.2(2) . . . . ?
C00D N00B C00P C01U -45.6(3) . . . . ?
C00D C00Q C012 C01R 163.98(17) . . . . ?
C00E N006 C00J C00N -0.8(2) . . . . ?
C00E N006 C00J C01C -178.14(19) . . . . ?
C00E N009 C00N C00J 0.2(2) . . . . ?
C00E N009 C00N C01E 176.9(2) . . . . ?
C00E N009 C01F C01V -42.7(3) . . . . ?
C00E N009 C01F C02I 140.1(2) . . . . ?
C00E C013 C014 C01L 166.81(17) . . . . ?
C1 C13 C14 C15 19.9(3) . . . . ?
C1 C13 C14 C12 -166.34(17) . . . . ?
C1 C13 C5 C6 164.86(17) . . . . ?
C1 C13 C5 C4 -13.2(3) . . . . ?
C1 C2 C3 C4 -4.6(3) . . . . ?
C28 C29 C30 C31 -3.7(3) . . . . ?
C28 C40 C41 C42 20.9(3) . . . . ?
C28 C40 C41 C39 -165.77(17) . . . . ?
C28 C40 C32 C33 165.63(17) . . . . ?
C28 C40 C32 C31 -11.5(3) . . . . ?
C00H N00B C00D N005 -0.8(2) . . . . ?
C00H N00B C00D C00Q -175.18(16) . . . . ?
C00H N00B C00P C01B -59.5(3) . . . . ?
C00H N00B C00P C01U 119.7(2) . . . . ?
C00H C00L C01J C02B -1.0(3) . . . . ?
C00H C01A C021 C02B -0.7(3) . . . . ?
C00I C00X C01P C00Y 4.6(3) . . . . ?
C00J N006 C00E N009 0.9(2) . . . . ?
C00J N006 C00E C013 177.83(17) . . . . ?
C00J C00N C01E C01Y -0.6(3) . . . . ?
C00J C01C C01N C01Y -0.1(3) . . . . ?
C00K C010 C013 C00E 23.4(3) . . . . ?
C00K C010 C013 C014 -164.30(18) . . . . ?
C00K C010 C01Q C01Z -8.8(3) . . . . ?
C00K C010 C01Q C026 167.55(17) . . . . ?
C00K C018 C019 C01Z -1.0(3) . . . . ?
C00L N005 C00D N00B 0.8(2) . . . . ?
C00L N005 C00D C00Q 175.08(17) . . . . ?
C00L C00H C01A C021 0.0(3) . . . . ?
C00L C01J C02B C021 0.4(3) . . . . ?
C00M C00Q C012 C01R -6.1(3) . . . . ?
C00M C00Y C01O C01R 2.3(3) . . . . ?
C00M C00Y C01O C023 -173.25(18) . . . . ?
C00M C00Y C01P C00X 2.3(3) . . . . ?
C00N N009 C00E N006 -0.7(2) . . . . ?
C00N N009 C00E C013 -177.68(17) . . . . ?
C00N N009 C01F C01V 117.9(2) . . . . ?
C00N N009 C01F C02I -59.3(3) . . . . ?
C00N C00J C01C C01N -0.5(3) . . . . ?
C00N C01E C01Y C01N 0.0(3) . . . . ?
C00O C00I C00X C01P -3.3(3) . . . . ?
C00O C00M C00Q C00D 26.5(3) . . . . ?
C00O C00M C00Q C012 -163.21(18) . . . . ?
C00O C00M C00Y C01O 165.41(17) . . . . ?
C00O C00M C00Y C01P -10.8(3) . . . . ?
C00P N00B C00D N005 166.49(17) . . . . ?
C00P N00B C00D C00Q -7.9(3) . . . . ?
C00P N00B C00H C00L -167.31(16) . . . . ?
C00P N00B C00H C01A 8.4(3) . . . . ?
C00P C01B C02G C02T 1.5(3) . . . . ?
C00P C01U C02M C02T 2.3(3) . . . . ?
C00Q C00M C00O Ir2 19.2(2) . . . . ?
C00Q C00M C00O C00I -168.34(17) . . . . ?
C00Q C00M C00Y C01O -14.4(3) . . . . ?
C00Q C00M C00Y C01P 169.44(17) . . . . ?
C00Q C012 C01R C01O -6.5(3) . . . . ?
C00Q C012 C01R C02J 176.09(19) . . . . ?
C52 C53 C54 N3 178.50(18) . . . . ?
C52 C53 C54 C49 -0.4(3) . . . . ?
C25 C24 C23 C22 -0.4(3) . . . . ?
C27 N1 C15 N2 0.4(2) . . . . ?
C27 N1 C15 C14 179.12(17) . . . . ?
C27 C22 C23 C24 -0.9(3) . . . . ?
C15 N1 C27 C22 -0.3(2) . . . . ?
C15 N1 C27 C26 -178.94(19) . . . . ?
C15 N2 C22 C27 0.1(2) . . . . ?
C15 N2 C22 C23 177.37(19) . . . . ?
C15 N2 C16 C17 -61.5(3) . . . . ?
C15 N2 C16 C21 122.6(2) . . . . ?
C15 C14 C12 C11 171.51(17) . . . . ?
C49 N4 C43 C44 108.6(2) . . . . ?
C49 N4 C43 C48 -68.6(2) . . . . ?
C49 N4 C42 N3 -0.6(2) . . . . ?
C49 N4 C42 C41 -178.82(16) . . . . ?
C49 C50 C51 C52 -0.8(3) . . . . ?
C53 C52 C51 C50 1.5(3) . . . . ?
C00X C00I C00O Ir2 167.58(15) . . . . ?
C00X C00I C00O C00M -4.9(3) . . . . ?
C00Y C00M C00O Ir2 -160.59(14) . . . . ?
C00Y C00M C00O C00I 11.9(3) . . . . ?
C00Y C00M C00Q C00D -153.78(16) . . . . ?
C00Y C00M C00Q C012 16.5(3) . . . . ?
C00Y C01O C01R C012 8.4(3) . . . . ?
C00Y C01O C01R C02J -174.26(18) . . . . ?
C00Y C01O C023 C02R 174.4(2) . . . . ?
C43 N4 C49 C50 9.2(3) . . . . ?
C43 N4 C49 C54 -168.06(16) . . . . ?
C43 N4 C42 N3 166.92(17) . . . . ?
C43 N4 C42 C41 -11.3(3) . . . . ?
C43 C44 C45 C46 1.0(3) . . . . ?
C43 C48 C47 C46 -0.5(4) . . . . ?
C010 C00K C018 C019 -6.9(3) . . . . ?
C010 C013 C014 C01L -5.5(3) . . . . ?
C010 C01Q C01Z C019 0.6(3) . . . . ?
C010 C01Q C026 C01L -0.5(3) . . . . ?
C010 C01Q C026 C033 -175.80(19) . . . . ?
C29 C28 C40 C41 -168.37(17) . . . . ?
C29 C28 C40 C32 12.2(3) . . . . ?
C29 C30 C31 C32 4.7(3) . . . . ?
C012 C01R C02J C036 176.8(2) . . . . ?
C013 C010 C01Q C01Z 171.73(17) . . . . ?
C013 C010 C01Q C026 -11.9(3) . . . . ?
C013 C014 C01L C026 -7.5(3) . . . . ?
C013 C014 C01L C02K 175.35(19) . . . . ?
C014 C01L C026 C01Q 10.4(3) . . . . ?
C014 C01L C026 C033 -174.09(19) . . . . ?
C014 C01L C02K C03S 176.6(2) . . . . ?
C13 C1 C2 C3 -5.4(3) . . . . ?
C13 C14 C12 C11 -2.2(3) . . . . ?
C13 C5 C4 C3 3.0(3) . . . . ?
C22 N2 C15 N1 -0.3(2) . . . . ?
C22 N2 C15 C14 -179.12(16) . . . . ?
C22 N2 C16 C17 97.7(2) . . . . ?
C22 N2 C16 C21 -78.3(2) . . . . ?
C22 C27 C26 C25 -0.6(3) . . . . ?
C26 C25 C24 C23 1.1(3) . . . . ?
C26 C27 C22 N2 178.93(16) . . . . ?
C26 C27 C22 C23 1.4(3) . . . . ?
C018 C00K C010 C013 -168.87(17) . . . . ?
C018 C00K C010 C01Q 11.7(3) . . . . ?
C018 C019 C01Z C01Q 4.2(3) . . . . ?
C01A C00H C00L N005 -176.25(16) . . . . ?
C01A C00H C00L C01J 0.9(3) . . . . ?
C01A C021 C02B C01J 0.5(3) . . . . ?
C01B C00P C01U C02M -4.3(3) . . . . ?
C01B C02G C02T C02M -3.4(3) . . . . ?
C01C C00J C00N N009 177.99(17) . . . . ?
C01C C00J C00N C01E 0.9(3) . . . . ?
C01C C01N C01Y C01E 0.3(3) . . . . ?
C50 C49 C54 N3 -177.97(16) . . . . ?
C50 C49 C54 C53 1.2(3) . . . . ?
C01F N009 C00E N006 162.36(17) . . . . ?
C01F N009 C00E C013 -14.6(3) . . . . ?
C01F N009 C00N C00J -163.82(17) . . . . ?
C01F N009 C00N C01E 12.9(3) . . . . ?
C01F C01V C02Z C03F 1.7(4) . . . . ?
C01F C02I C03O C03F 1.6(4) . . . . ?
C14 C13 C5 C6 -15.6(3) . . . . ?
C14 C13 C5 C4 166.33(17) . . . . ?
C14 C12 C11 C6 -8.2(3) . . . . ?
C14 C12 C11 C10 173.11(18) . . . . ?
C51 C52 C53 C54 -0.9(3) . . . . ?
C42 N3 C54 C49 0.1(2) . . . . ?
C42 N3 C54 C53 -178.94(19) . . . . ?
C42 N4 C49 C50 177.90(19) . . . . ?
C42 N4 C49 C54 0.60(19) . . . . ?
C42 N4 C43 C44 -57.4(3) . . . . ?
C42 N4 C43 C48 125.5(2) . . . . ?
C42 C41 C39 C38 170.02(17) . . . . ?
C54 N3 C42 N4 0.3(2) . . . . ?
C54 N3 C42 C41 178.51(17) . . . . ?
C54 C49 C50 C51 -0.6(3) . . . . ?
C01L C026 C033 C03J -3.5(3) . . . . ?
C01L C02K C03S C03J -1.6(4) . . . . ?
C40 C28 C29 C30 -4.7(3) . . . . ?
C40 C41 C39 C38 -3.3(3) . . . . ?
C40 C32 C33 C38 4.0(3) . . . . ?
C40 C32 C33 C34 -171.95(19) . . . . ?
C40 C32 C31 C30 2.9(3) . . . . ?
C01O C00Y C01P C00X -173.77(18) . . . . ?
C01O C01R C02J C036 -0.6(3) . . . . ?
C01O C023 C02R C036 0.0(4) . . . . ?
C01P C00Y C01O C01R 178.38(18) . . . . ?
C01P C00Y C01O C023 2.8(3) . . . . ?
C01Q C010 C013 C00E -157.19(17) . . . . ?
C01Q C010 C013 C014 15.1(3) . . . . ?
C01Q C026 C033 C03J 171.9(2) . . . . ?
C01R C01O C023 C02R -1.3(3) . . . . ?
C01R C02J C036 C02R -0.7(4) . . . . ?
C41 C40 C32 C33 -13.8(3) . . . . ?
C41 C40 C32 C31 169.08(18) . . . . ?
C41 C39 C38 C33 -7.0(3) . . . . ?
C41 C39 C38 C37 174.45(18) . . . . ?
C12 C11 C10 C9 179.15(19) . . . . ?
C01U C00P C01B C02G 2.4(3) . . . . ?
C01U C02M C02T C02G 1.5(3) . . . . ?
C01V C01F C02I C03O -0.6(3) . . . . ?
C01V C02Z C03F C03O -0.7(4) . . . . ?
C24 C25 C26 C27 -0.6(3) . . . . ?
C6 C11 C10 C9 0.5(3) . . . . ?
C6 C5 C4 C3 -175.02(19) . . . . ?
C6 C7 C8 C9 0.9(3) . . . . ?
C01Z C01Q C026 C01L 175.75(19) . . . . ?
C01Z C01Q C026 C033 0.4(3) . . . . ?
C2 C1 C13 C14 -165.37(17) . . . . ?
C2 C1 C13 C5 14.2(3) . . . . ?
C2 C3 C4 C5 5.8(3) . . . . ?
C16 N2 C15 N1 161.14(17) . . . . ?
C16 N2 C15 C14 -17.7(3) . . . . ?
C16 N2 C22 C27 -162.95(16) . . . . ?
C16 N2 C22 C23 14.3(3) . . . . ?
C16 C17 C18 C19 0.6(3) . . . . ?
C16 C21 C20 C19 -0.6(4) . . . . ?
C023 C01O C01R C012 -175.89(18) . . . . ?
C023 C01O C01R C02J 1.5(3) . . . . ?
C023 C02R C036 C02J 0.9(4) . . . . ?
C32 C40 C41 C42 -159.62(16) . . . . ?
C32 C40 C41 C39 13.7(3) . . . . ?
C32 C33 C38 C39 6.5(3) . . . . ?
C32 C33 C38 C37 -174.92(18) . . . . ?
C32 C33 C34 C35 174.4(2) . . . . ?
C026 C01L C02K C03S -0.5(3) . . . . ?
C026 C01Q C01Z C019 -175.64(19) . . . . ?
C026 C033 C03J C03S 1.5(4) . . . . ?
C44 C43 C48 C47 2.0(3) . . . . ?
C44 C45 C46 C47 0.6(3) . . . . ?
C17 C16 C21 C20 1.0(3) . . . . ?
C17 C18 C19 C20 -0.2(4) . . . . ?
C029 C02Q C032 C03B 0.3(3) . . . . ?
C39 C38 C37 C36 178.8(2) . . . . ?
C33 C32 C31 C30 -174.2(2) . . . . ?
C33 C38 C37 C36 0.3(3) . . . . ?
C33 C34 C35 C36 0.4(4) . . . . ?
C11 C6 C5 C13 5.6(3) . . . . ?
C11 C6 C5 C4 -176.35(18) . . . . ?
C11 C6 C7 C8 -2.8(3) . . . . ?
C11 C10 C9 C8 -2.5(3) . . . . ?
C5 C13 C14 C15 -159.65(17) . . . . ?
C5 C13 C14 C12 14.1(3) . . . . ?
C5 C6 C11 C12 6.4(3) . . . . ?
C5 C6 C11 C10 -174.91(18) . . . . ?
C5 C6 C7 C8 174.1(2) . . . . ?
C02I C01F C01V C02Z -1.1(3) . . . . ?
C02K C01L C026 C01Q -172.50(19) . . . . ?
C02K C01L C026 C033 3.0(3) . . . . ?
C45 C46 C47 C48 -0.8(4) . . . . ?
C38 C33 C34 C35 -1.6(3) . . . . ?
C38 C37 C36 C35 -1.5(3) . . . . ?
C48 C43 C44 C45 -2.3(3) . . . . ?
C10 C9 C8 C7 1.8(3) . . . . ?
C02Q C029 C03A C039 0.1(3) . . . . ?
C02Q C032 C03B C039 0.0(4) . . . . ?
C34 C33 C38 C39 -177.28(18) . . . . ?
C34 C33 C38 C37 1.3(3) . . . . ?
C34 C35 C36 C37 1.2(4) . . . . ?
C7 C6 C11 C12 -176.57(18) . . . . ?
C7 C6 C11 C10 2.1(3) . . . . ?
C7 C6 C5 C13 -171.28(18) . . . . ?
C7 C6 C5 C4 6.8(3) . . . . ?
C18 C19 C20 C21 0.2(4) . . . . ?
C21 C16 C17 C18 -1.0(3) . . . . ?
C31 C32 C33 C38 -178.93(19) . . . . ?
C31 C32 C33 C34 5.1(3) . . . . ?
C02Z C03F C03O C02I -1.0(4) . . . . ?
C030 C03E C03R C03U 0.1(3) . . . . ?
C033 C03J C03S C02K 1.1(4) . . . . ?
C037 C03C C040 C03Z -1.1(4) . . . . ?
C037 C03P C03T C03Z 0.1(4) . . . . ?
C03A C029 C02Q C032 -0.3(3) . . . . ?
C03A C039 C03B C032 -0.2(4) . . . . ?
C03B C039 C03A C029 0.1(4) . . . . ?
C03C C037 C03P C03T 0.4(4) . . . . ?
C03E C030 C03K C034 -0.5(4) . . . . ?
C03E C03R C03U C034 0.2(4) . . . . ?
C03I C029 C02Q C032 179.3(2) . . . . ?
C03I C029 C03A C039 -179.5(2) . . . . ?
C03K C030 C03E C03R 0.1(3) . . . . ?
C03K C030 C03E C03W -179.9(2) . . . . ?
C03K C034 C03U C03R -0.5(4) . . . . ?
C03P C037 C03C C040 0.0(4) . . . . ?
C03P C03T C03Z C040 -1.2(4) . . . . ?
C03T C03Z C040 C03C 1.7(4) . . . . ?
C03U C034 C03K C030 0.7(4) . . . . ?
C03W C03E C03R C03U -180.0(2) . . . . ?
C046 C037 C03C C040 178.1(3) . . . . ?
C046 C037 C03P C03T -177.6(3) . . . . ?
C55 C0 C65 C67 0.0 . . . . ?
C0 C55 C68 C66 0.0 . . . . ?
C0 C65 C67 C66 0.0 . . . . ?
C65 C67 C66 C68 0.0 . . . . ?
C67 C66 C68 C55 0.0 . . . . ?
C68 C55 C0 C65 0.0 . . . . ?
C69 C55 C0 C65 -177.8(8) . . . . ?
C69 C55 C68 C66 177.5(9) . . . . ?
C58 C71 C70 C72 0.0 . . . . ?
C71 C58 C56 C57 0.0 . . . . ?
C71 C70 C72 C57 0.0 . . . . ?
C70 C72 C57 C56 0.0 . . . . ?
C72 C57 C56 C58 0.0 . . . . ?
C56 C58 C71 C70 0.0 . . . . ?
C56 C58 C71 C59 -179.6(4) . . . . ?
C59 C71 C70 C72 179.6(4) . . . . ?
