#------------------------------------------------------------------------------
#$Date: 2021-06-05 21:40:42 +0300 (Sat, 05 Jun 2021) $
#$Revision: 266039 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/72/7707215.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_7707215
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         'C122 H72 Cl4 Ir2 N8 O4 S, 2(C2 H3 N)'
_chemical_formula_sum            'C126 H78 Cl4 Ir2 N10 O4 S'
_chemical_formula_weight         2354.24
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-03-10
_audit_creation_method
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_audit_update_record
;
2021-03-10 deposited with the CCDC.	2021-04-27 downloaded from the CCDC.
;
_cell_angle_alpha                99.336(8)
_cell_angle_beta                 101.460(9)
_cell_angle_gamma                102.695(8)
_cell_formula_units_Z            2
_cell_length_a                   12.202(3)
_cell_length_b                   20.438(5)
_cell_length_c                   21.092(6)
_cell_measurement_reflns_used    3632
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      24.06
_cell_measurement_theta_min      2.36
_cell_volume                     4911(2)
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker PHOTON III CMOS'
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'CMOS sensor'
_diffrn_measured_fraction_theta_full 1.000
_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  0.1744
_diffrn_reflns_av_unetI/netI     0.1368
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            83962
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.050
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_min         1.287
_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    2.902
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5877
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1050 before and 0.0808 after correction.
The Ratio of minimum to maximum transmission is 0.7884.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_description       needle
_exptl_crystal_F_000             2348
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.073
_refine_diff_density_min         -1.277
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1224
_refine_ls_number_reflns         17415
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.1229
_refine_ls_R_factor_gt           0.0531
_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)+(0.0272P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.1154
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10170
_reflns_number_total             17415
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00820j2.cif
_cod_data_source_block           st37h
_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 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7707205--7707218.cif.
;
_cod_database_code               7707215
_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   0.944
_shelx_estimated_absorpt_t_min   0.594
_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
 N00H-C1E \\sim N00H-C20
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C20 \\sim C1G: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
Uanis(C1G) = Uanis(C23) = Uanis(C25) = Uanis(C24) = Uanis(C1F) = Uanis(C21) =
Uanis(C1E) = Uanis(C22) = Uanis(C1H) = Uanis(C1J) = Uanis(C1I)
Uanis(C0) = Uanis(C2) = Uanis(C5) = Uanis(C3) = Uanis(C4) = Uanis(C7) =
Uanis(C6) = Uanis(C8) = Uanis(C11) = Uanis(C9) = Uanis(C10) = Uanis(C1)
Uanis(C12) = Uanis(C15) = Uanis(C16) = Uanis(C17) = Uanis(C14) = Uanis(C13) =
Uanis(C18) = Uanis(C19) = Uanis(C1A) = Uanis(C1D) = Uanis(C1C) = Uanis(C1B)
4. Others
 Fixed Sof: C20(0.5) C1G(0.5) H1G(0.5) C23(0.5) H23(0.5) C25(0.5) H25(0.5)
 C24(0.5) H24(0.5) C1F(0.5) H1F(0.5) C21(0.5) H21(0.5) C1E(0.5) C22(0.5)
 H22(0.5) C1H(0.5) H1H(0.5) C1J(0.5) H1J(0.5) C1I(0.5) H1I(0.5) C0(0.5) C2(0.5)
 H2(0.5) C5(0.5) H5(0.5) C3(0.5) H3(0.5) C4(0.5) H4(0.5) C7(0.5) H7(0.5)
 C12(0.5) H12(0.5) C15(0.5) H15(0.5) C16(0.5) H16(0.5) C17(0.5) H17(0.5)
 C14(0.5) H14(0.5) C13(0.5) C6(0.5) C8(0.5) H8(0.5) C11(0.5) H11(0.5) C9(0.5)
 H9(0.5) C10(0.5) H10(0.5) C1(0.5) H1(0.5) C18(0.5) H18(0.5) C19(0.5) C1A(0.5)
 H1A(0.5) C1D(0.5) H1D(0.5) C1C(0.5) H1C(0.5) C1B(0.5) H1B(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C00R(H00R), C00X(H00X), C00Z(H00Z), C012(H012), C1G(H1G), C23(H23), C25(H25),
 C24(H24), C1F(H1F), C01A(H01A), C01C(H01C), C01H(H01H), C01I(H01I), C01J(H01J),
  C01L(H01L), C01M(H01M), C01P(H01P), C01Q(H01Q), C01R(H01R), C01S(H01S),
 C01U(H01U), C01W(H01W), C01Y(H01Y), C022(H022), C024(H024), C026(H026),
 C027(H027), C02A(H02A), C21(H21), C22(H22), C1H(H1H), C1J(H1J), C1I(H1I),
 C02D(H02D), C02E(H02E), C02F(H02F), C02I(H02I), C02K(H02K), C02M(H02M),
 C02O(H02O), C02P(H02P), C02Q(H02Q), C02R(H02R), C2(H2), C5(H5), C3(H3), C4(H4),
  C7(H7), C02V(H02V), C02W(H02W), C12(H12), C15(H15), C16(H16), C17(H17),
 C14(H14), C02Y(H02Y), C02Z(H02Z), C031(H031), C033(H033), C036(H036),
 C037(H037), C038(H038), C039(H039), C03A(H03A), C03B(H03B), C03C(H03C),
 C03D(H03D), C03I(H03I), C03K(H03K), C03M(H03M), C03O(H03O), C03Q(H03Q),
 C03T(H03T), C03V(H03V), C03W(H03W), C03Y(H03Y), C03Z(H03Z), C8(H8), C11(H11),
 C9(H9), C10(H10), C1(H1), C18(H18), C1A(H1A), C1D(H1D), C1C(H1C), C1B(H1B)
5.b Fitted hexagon refined as free rotating group:
 C20(C1G,C23,C25,C24,C1F), C21(C1E,C22,C1H,C1J,C1I), C0(C2,C5,C3,C4,C7),
 C12(C15,C16,C17,C14,C13), C6(C8,C11,C9,C10,C1), C18(C19,C1A,C1D,C1C,C1B)
5.c Idealised Me refined as rotating group:
 C03H(H03H,H03J,H03L), C03X(H03E,H03F,H03G)
;
_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
Ir01 Ir 0.30304(3) 0.59496(2) 0.74153(2) 0.02672(10) Uani 1 1 d . . . . .
Ir02 Ir 0.13053(3) 0.15433(2) 0.76683(2) 0.03226(11) Uani 1 1 d . . . . .
Cl03 Cl 0.73105(19) 0.75931(11) 0.71934(12) 0.0417(6) Uani 1 1 d . . . . .
Cl04 Cl 0.4878(2) 0.63228(12) 1.02071(11) 0.0453(6) Uani 1 1 d . . . . .
Cl05 Cl 0.4451(2) 0.19147(13) 1.01807(12) 0.0480(6) Uani 1 1 d . . . . .
S006 S 0.0937(2) 0.71420(12) 0.59273(14) 0.0461(7) Uani 1 1 d . . . . .
Cl07 Cl 0.0025(2) -0.14106(11) 0.68940(13) 0.0507(7) Uani 1 1 d . . . . .
O008 O 0.1632(5) 0.2574(3) 0.7379(3) 0.0308(14) Uani 1 1 d . . . . .
O009 O 0.2040(5) 0.6245(3) 0.6600(3) 0.0301(14) Uani 1 1 d . . . . .
O00A O -0.0102(5) 0.1857(3) 0.7071(3) 0.0340(15) Uani 1 1 d . . . . .
O00B O 0.1727(5) 0.4990(3) 0.7147(3) 0.0300(14) Uani 1 1 d . . . . .
N00C N 0.3898(5) 0.5296(3) 0.6984(3) 0.0250(16) Uani 1 1 d . . . . .
N00D N 0.0511(6) 0.1758(3) 0.8422(3) 0.0309(18) Uani 1 1 d . . . . .
N00E N 0.4576(6) 0.4380(3) 0.7096(3) 0.0276(17) Uani 1 1 d . . . . .
N00F N 0.2259(6) 0.7697(3) 0.8253(3) 0.0320(18) Uani 1 1 d . . . . .
N00G N 0.2305(6) 0.6618(3) 0.7948(3) 0.0294(17) Uani 1 1 d . . . . .
N00H N 0.3801(6) 0.1110(4) 0.6739(4) 0.0348(19) Uani 1 1 d D . . . .
N00I N 0.6902(7) 0.5602(4) 0.7195(4) 0.050(2) Uani 1 1 d . . . . .
N00J N -0.0840(6) 0.1387(3) 0.8929(4) 0.0331(18) Uani 1 1 d . . . . .
C00K C 0.3983(7) 0.7422(4) 0.7849(4) 0.027(2) Uani 1 1 d . . . . .
C00L C 0.2863(7) 0.7272(4) 0.8011(4) 0.026(2) Uani 1 1 d . . . . .
N00M N 0.2160(7) 0.1242(4) 0.6973(4) 0.0363(19) Uani 1 1 d . . . . .
C00N C 0.4535(7) 0.5235(4) 0.8116(4) 0.026(2) Uani 1 1 d . . . . .
C00O C -0.0502(7) 0.2111(4) 0.9123(5) 0.034(2) Uani 1 1 d . . . . .
C00P C 0.3609(7) 0.5119(4) 0.5723(4) 0.028(2) Uani 1 1 d . . . . .
C00Q C 0.4242(7) 0.6818(4) 0.7565(4) 0.029(2) Uani 1 1 d . . . . .
C00R C -0.1017(8) 0.3748(4) 0.9886(4) 0.036(2) Uani 1 1 d . . . . .
H00R H -0.071448 0.422660 0.992449 0.043 Uiso 1 1 calc R U . . .
C00S C 0.0993(7) 0.3047(4) 0.8970(4) 0.029(2) Uani 1 1 d . . . . .
C00T C 0.3647(7) 0.1381(4) 0.7953(5) 0.032(2) Uani 1 1 d . . . . .
C00U C 0.4256(7) 0.4352(4) 0.6423(4) 0.028(2) Uani 1 1 d . . . . .
C00V C 0.0202(7) 0.4062(4) 0.6527(4) 0.031(2) Uani 1 1 d . . . . .
C00W C 0.4370(7) 0.4952(4) 0.7415(4) 0.028(2) Uani 1 1 d . . . . .
C00X C 0.3025(8) 0.1675(4) 0.8956(4) 0.033(2) Uani 1 1 d . . . . .
H00X H 0.244563 0.175216 0.917912 0.039 Uiso 1 1 calc R U . . .
C00Y C 0.0449(7) 0.6256(4) 0.5778(4) 0.029(2) Uani 1 1 d . . . . .
C00Z C 0.6249(8) 0.3957(4) 0.7493(4) 0.035(2) Uani 1 1 d . . . . .
H00Z H 0.669638 0.425367 0.728219 0.042 Uiso 1 1 calc R U . . .
C010 C 0.0488(7) 0.6068(4) 0.8309(4) 0.031(2) Uani 1 1 d . . . . .
C011 C 0.1057(8) 0.5892(4) 0.6226(4) 0.031(2) Uani 1 1 d . . . . .
C012 C 0.4417(8) 0.3482(4) 0.7729(4) 0.032(2) Uani 1 1 d . . . . .
H012 H 0.361380 0.345300 0.766980 0.038 Uiso 1 1 calc R U . . .
C013 C 0.0085(7) 0.2919(4) 0.6726(4) 0.031(2) Uani 1 1 d . . . . .
C014 C 0.0869(8) 0.4798(4) 0.6638(5) 0.033(2) Uani 1 1 d . . . . .
C015 C 0.3627(7) 0.4639(4) 0.5158(4) 0.032(2) Uani 1 1 d . . . . .
C016 C -0.0968(8) 0.2558(4) 0.9517(4) 0.036(2) Uani 1 1 d . . . . .
C017 C 0.3858(7) 0.4932(4) 0.6357(4) 0.029(2) Uani 1 1 d . . . . .
C20 C 0.5012(10) 0.1107(15) 0.6850(18) 0.036(4) Uani 0.5 1 d DG U P A 2
C1G C 0.5246(10) 0.0478(12) 0.6892(16) 0.0520(18) Uani 0.5 1 d G U P A 2
H1G H 0.462780 0.007992 0.682558 0.062 Uiso 0.5 1 calc R U P A 2
C23 C 0.6385(13) 0.0431(8) 0.7031(12) 0.0520(18) Uani 0.5 1 d G . P A 2
H23 H 0.654517 0.000115 0.705917 0.062 Uiso 0.5 1 calc R U P A 2
C25 C 0.7290(8) 0.1014(7) 0.7127(11) 0.0520(18) Uani 0.5 1 d G . P A 2
H25 H 0.806851 0.098181 0.722217 0.062 Uiso 0.5 1 calc R U P A 2
C24 C 0.7056(13) 0.1643(7) 0.7085(13) 0.0520(18) Uani 0.5 1 d G . P A 2
H24 H 0.767449 0.204124 0.715160 0.062 Uiso 0.5 1 calc R U P A 2
C1F C 0.5917(16) 0.1690(11) 0.6947(16) 0.0520(18) Uani 0.5 1 d G . P A 2
H1F H 0.575713 0.212002 0.691800 0.062 Uiso 0.5 1 calc R U P A 2
C019 C 0.3945(7) 0.5751(4) 0.8229(4) 0.031(2) Uani 1 1 d . . . . .
C01A C 0.0612(8) 0.5382(4) 0.8221(4) 0.039(2) Uani 1 1 d . . . . .
H01A H 0.123430 0.527146 0.805615 0.046 Uiso 1 1 calc R U . . .
C01B C 0.1259(7) 0.7291(4) 0.8362(4) 0.033(2) Uani 1 1 d . . . . .
C01C C 0.6741(8) 0.3541(4) 0.7862(5) 0.041(2) Uani 1 1 d . . . . .
H01C H 0.753083 0.354555 0.789410 0.049 Uiso 1 1 calc R U . . .
C01D C 0.0372(7) 0.2334(4) 0.8827(4) 0.028(2) Uani 1 1 d . . . . .
C01E C 0.0558(8) 0.0590(4) 0.7715(4) 0.035(2) Uani 1 1 d . . . . .
C01F C 0.3859(7) 0.3979(5) 0.5222(5) 0.035(2) Uani 1 1 d . . . . .
C01G C 0.4217(7) 0.3825(4) 0.5860(4) 0.030(2) Uani 1 1 d . . . . .
C01H C 0.0688(7) 0.3606(4) 0.6843(4) 0.030(2) Uani 1 1 d . . . . .
H01H H 0.143417 0.376543 0.713957 0.036 Uiso 1 1 calc R U . . .
C01I C 0.3408(7) 0.5752(4) 0.5654(4) 0.032(2) Uani 1 1 d . . . . .
H01I H 0.339999 0.607064 0.603420 0.038 Uiso 1 1 calc R U . . .
C01J C 0.4432(7) 0.3192(4) 0.5908(5) 0.038(2) Uani 1 1 d . . . . .
H01J H 0.466733 0.309480 0.633204 0.045 Uiso 1 1 calc R U . . .
C01K C 0.0328(7) 0.7480(4) 0.8599(4) 0.030(2) Uani 1 1 d . . . . .
C01L C 0.4056(7) 0.6079(4) 0.8884(4) 0.030(2) Uani 1 1 d . . . . .
H01L H 0.364742 0.641458 0.897672 0.036 Uiso 1 1 calc R U . . .
C01M C -0.1957(8) 0.3536(5) 1.0121(5) 0.043(3) Uani 1 1 d . . . . .
H01M H -0.230024 0.386072 1.032580 0.051 Uiso 1 1 calc R U . . .
C01N C 0.3263(8) 0.1239(4) 0.7238(5) 0.038(2) Uani 1 1 d . . . . .
C01O C 0.4772(7) 0.5909(4) 0.9399(4) 0.028(2) Uani 1 1 d . . . . .
C01P C -0.2415(8) 0.2835(5) 1.0059(5) 0.042(2) Uani 1 1 d . . . . .
H01P H -0.308555 0.268234 1.021500 0.050 Uiso 1 1 calc R U . . .
C01Q C 0.4779(7) 0.8070(4) 0.7962(4) 0.035(2) Uani 1 1 d . . . . .
H01Q H 0.460328 0.847016 0.816800 0.042 Uiso 1 1 calc R U . . .
C01R C -0.1212(7) 0.5693(5) 0.8712(4) 0.041(2) Uani 1 1 d . . . . .
H01R H -0.184939 0.578473 0.887203 0.049 Uiso 1 1 calc R U . . .
C01S C 0.2013(8) 0.3268(4) 0.8770(4) 0.037(2) Uani 1 1 d . . . . .
H01S H 0.231067 0.294269 0.852962 0.044 Uiso 1 1 calc R U . . .
C01T C 0.2214(10) 0.0937(5) 0.4973(5) 0.046(3) Uani 1 1 d . . . . .
C01U C 0.2597(8) 0.3964(4) 0.8922(4) 0.041(2) Uani 1 1 d . . . . .
H01U H 0.327423 0.411843 0.877225 0.049 Uiso 1 1 calc R U . . .
C01V C 0.3015(8) 0.1020(4) 0.6143(5) 0.037(2) Uani 1 1 d . . . . .
C01W C 0.4932(8) 0.3078(4) 0.8105(4) 0.036(2) Uani 1 1 d . . . . .
H01W H 0.448129 0.277435 0.830804 0.043 Uiso 1 1 calc R U . . .
C01X C 0.1990(8) 0.1083(4) 0.6297(5) 0.040(2) Uani 1 1 d . . . . .
C01Y C -0.0520(7) 0.6014(4) 0.5266(4) 0.034(2) Uani 1 1 d . . . . .
H01Y H -0.092839 0.554374 0.511194 0.041 Uiso 1 1 calc R U . . .
C01Z C -0.0212(7) 0.0533(4) 0.8135(4) 0.033(2) Uani 1 1 d . . . . .
C020 C -0.0192(7) 0.1210(4) 0.8510(4) 0.033(2) Uani 1 1 d . . . . .
C021 C 0.2783(8) 0.1517(4) 0.8264(5) 0.037(2) Uani 1 1 d . . . . .
C022 C -0.0982(8) 0.2677(5) 0.6289(5) 0.043(3) Uani 1 1 d . . . . .
H022 H -0.137319 0.220329 0.619729 0.051 Uiso 1 1 calc R U . . .
C023 C 0.0939(9) 0.0977(4) 0.5777(5) 0.040(2) Uani 1 1 d . . . . .
C024 C 0.5303(7) 0.6892(4) 0.7380(4) 0.033(2) Uani 1 1 d . . . . .
H024 H 0.550333 0.649641 0.718465 0.040 Uiso 1 1 calc R U . . .
C025 C 0.4151(8) 0.1716(4) 0.9314(4) 0.034(2) Uani 1 1 d . . . . .
C026 C 0.4748(8) 0.1419(4) 0.8320(5) 0.041(2) Uani 1 1 d . . . . .
H026 H 0.532725 0.133215 0.810043 0.049 Uiso 1 1 calc R U . . .
C027 C -0.1921(8) 0.2364(5) 0.9779(5) 0.041(2) Uani 1 1 d . . . . .
H027 H -0.223349 0.189115 0.976116 0.050 Uiso 1 1 calc R U . . .
C028 C 0.0582(8) 0.2439(4) 0.7071(4) 0.032(2) Uani 1 1 d . . . . .
C029 C -0.0525(8) 0.6933(5) 0.8687(4) 0.036(2) Uani 1 1 d . . . . .
C02A C 0.3437(7) 0.4830(5) 0.4535(4) 0.034(2) Uani 1 1 d . . . . .
H02A H 0.344559 0.452173 0.414828 0.041 Uiso 1 1 calc R U . . .
C02B C -0.0463(8) 0.3285(5) 0.9584(4) 0.038(2) Uani 1 1 d . . . . .
C21 C 0.5735(16) 0.1746(13) 0.6910(18) 0.0520(18) Uani 0.5 1 d G . P A 1
H21 H 0.543968 0.213628 0.688278 0.062 Uiso 0.5 1 calc R U P A 1
C1E C 0.4983(9) 0.1108(15) 0.685(2) 0.0520(18) Uani 0.5 1 d DG . P A 1
C22 C 0.5414(12) 0.0536(12) 0.6888(17) 0.0520(18) Uani 0.5 1 d G . P A 1
H22 H 0.490006 0.010032 0.684631 0.062 Uiso 0.5 1 calc R U P A 1
C1H C 0.6598(13) 0.0603(7) 0.6989(12) 0.0520(18) Uani 0.5 1 d G . P A 1
H1H H 0.689291 0.021287 0.701631 0.062 Uiso 0.5 1 calc R U P A 1
C1J C 0.7350(8) 0.1241(7) 0.7051(11) 0.0520(18) Uani 0.5 1 d G . P A 1
H1J H 0.815916 0.128712 0.711954 0.062 Uiso 0.5 1 calc R U P A 1
C1I C 0.6918(15) 0.1813(8) 0.7011(13) 0.0520(18) Uani 0.5 1 d G . P A 1
H1I H 0.743257 0.224884 0.705279 0.062 Uiso 0.5 1 calc R U P A 1
C02D C 0.5000(8) 0.1585(4) 0.9005(5) 0.040(2) Uani 1 1 d . . . . .
H02D H 0.574879 0.160820 0.925962 0.048 Uiso 1 1 calc R U . . .
C02E C 0.3223(8) 0.5921(5) 0.5053(5) 0.039(2) Uani 1 1 d . . . . .
H02E H 0.308201 0.635322 0.501310 0.047 Uiso 1 1 calc R U . . .
C02F C 0.2165(7) 0.4424(5) 0.9296(5) 0.039(2) Uani 1 1 d . . . . .
H02F H 0.254437 0.490005 0.939381 0.047 Uiso 1 1 calc R U . . .
C02G C 0.0576(8) 0.3519(4) 0.9355(4) 0.037(2) Uani 1 1 d . . . . .
N02H N 0.3393(8) 0.8897(5) 0.6436(5) 0.076(3) Uani 1 1 d . . . . .
C02I C -0.0814(8) -0.0692(4) 0.7770(5) 0.037(2) Uani 1 1 d . . . . .
H02I H -0.128527 -0.112721 0.777383 0.044 Uiso 1 1 calc R U . . .
C02J C 0.1324(7) 0.6629(4) 0.8191(4) 0.032(2) Uani 1 1 d . . . . .
C02K C 0.5254(7) 0.5076(4) 0.8646(4) 0.035(2) Uani 1 1 d . . . . .
H02K H 0.565771 0.473636 0.856126 0.042 Uiso 1 1 calc R U . . .
C02L C 0.3645(10) 0.8387(6) 0.6296(6) 0.054(3) Uani 1 1 d . . . . .
C02M C 0.0186(8) 0.8155(5) 0.8728(4) 0.039(2) Uani 1 1 d . . . . .
H02M H 0.075262 0.852296 0.866359 0.047 Uiso 1 1 calc R U . . .
C02N C -0.0428(8) 0.6233(5) 0.8572(4) 0.038(2) Uani 1 1 d . . . . .
C02O C 0.4306(8) 0.2699(4) 0.5342(5) 0.042(3) Uani 1 1 d . . . . .
H02O H 0.448730 0.227537 0.537920 0.051 Uiso 1 1 calc R U . . .
C02P C 0.6091(8) 0.3121(4) 0.8182(5) 0.041(3) Uani 1 1 d . . . . .
H02P H 0.644869 0.286199 0.845474 0.049 Uiso 1 1 calc R U . . .
C02Q C -0.0182(8) 0.4887(4) 0.8377(4) 0.038(2) Uani 1 1 d . . . . .
H02Q H -0.011108 0.442852 0.831468 0.046 Uiso 1 1 calc R U . . .
C02R C 0.3737(7) 0.3456(5) 0.4674(4) 0.039(2) Uani 1 1 d . . . . .
H02R H 0.351878 0.354208 0.424296 0.047 Uiso 1 1 calc R U . . .
C02S C 0.5096(7) 0.3924(4) 0.7443(4) 0.025(2) Uani 1 1 d . . . . .
C02T C 0.1099(10) 0.0935(5) 0.5125(5) 0.049(3) Uani 1 1 d . . . . .
C0 C 0.266(2) 0.8418(5) 0.8390(11) 0.0545(19) Uani 0.5 1 d G . P B 2
C2 C 0.2551(18) 0.8697(7) 0.7830(8) 0.0545(19) Uani 0.5 1 d G . P B 2
H2 H 0.224626 0.840481 0.740232 0.065 Uiso 0.5 1 calc R U P B 2
C5 C 0.2887(16) 0.9405(7) 0.7894(7) 0.0545(19) Uani 0.5 1 d G . P B 2
H5 H 0.281168 0.959624 0.751125 0.065 Uiso 0.5 1 calc R U P B 2
C3 C 0.3334(15) 0.9833(5) 0.8520(8) 0.0545(19) Uani 0.5 1 d G . P B 2
H3 H 0.356353 1.031699 0.856374 0.065 Uiso 0.5 1 calc R U P B 2
C4 C 0.3445(15) 0.9554(7) 0.9080(7) 0.0545(19) Uani 0.5 1 d G . P B 2
H4 H 0.374996 0.984631 0.950730 0.065 Uiso 0.5 1 calc R U P B 2
C7 C 0.3109(18) 0.8846(7) 0.9015(9) 0.0545(19) Uani 0.5 1 d G . P B 2
H7 H 0.318454 0.865487 0.939838 0.065 Uiso 0.5 1 calc R U P B 2
C02V C -0.0904(8) 0.3804(4) 0.6096(5) 0.047(3) Uani 1 1 d . . . . .
H02V H -0.125767 0.410415 0.587860 0.056 Uiso 1 1 calc R U . . .
C02W C 0.5810(8) 0.8126(4) 0.7775(5) 0.039(2) Uani 1 1 d . . . . .
H02W H 0.634550 0.856141 0.784546 0.047 Uiso 1 1 calc R U . . .
C12 C -0.1409(11) 0.0542(10) 0.9614(12) 0.0485(16) Uani 0.5 1 d G . P C 2
H12 H -0.066529 0.067840 0.991222 0.058 Uiso 0.5 1 calc R U P C 2
C15 C -0.2247(11) -0.0011(9) 0.9675(9) 0.0485(16) Uani 0.5 1 d G . P C 2
H15 H -0.207659 -0.025252 1.001524 0.058 Uiso 0.5 1 calc R U P C 2
C16 C -0.3336(11) -0.0211(8) 0.9238(9) 0.0485(16) Uani 0.5 1 d G . P C 2
H16 H -0.390883 -0.058877 0.928030 0.058 Uiso 0.5 1 calc R U P C 2
C17 C -0.3586(14) 0.0142(9) 0.8741(9) 0.0485(16) Uani 0.5 1 d G . P C 2
H17 H -0.432977 0.000589 0.844234 0.058 Uiso 0.5 1 calc R U P C 2
C14 C -0.275(2) 0.0695(11) 0.8680(12) 0.0485(16) Uani 0.5 1 d G . P C 2
H14 H -0.291849 0.093681 0.833930 0.058 Uiso 0.5 1 calc R U P C 2
C13 C -0.1659(18) 0.0895(11) 0.9116(14) 0.0485(16) Uani 0.5 1 d G . P C 2
C02Y C -0.0171(9) 0.0888(4) 0.5899(5) 0.049(3) Uani 1 1 d . . . . .
H02Y H -0.026578 0.088490 0.633456 0.059 Uiso 1 1 calc R U . . .
C02Z C -0.1085(8) 0.5041(5) 0.8625(5) 0.046(3) Uani 1 1 d . . . . .
H02Z H -0.161979 0.468983 0.873553 0.055 Uiso 1 1 calc R U . . .
C030 C 0.7707(9) 0.5911(5) 0.7083(5) 0.043(3) Uani 1 1 d . . . . .
C031 C 0.5376(7) 0.5411(4) 0.9291(4) 0.034(2) Uani 1 1 d . . . . .
H031 H 0.585816 0.530545 0.965169 0.041 Uiso 1 1 calc R U . . .
C032 C -0.0071(8) -0.0642(4) 0.7374(5) 0.044(3) Uani 1 1 d . . . . .
C033 C 0.0508(7) 0.5211(4) 0.6211(4) 0.034(2) Uani 1 1 d . . . . .
H033 H -0.018480 0.500518 0.587489 0.041 Uiso 1 1 calc R U . . .
C034 C 0.6050(7) 0.7528(4) 0.7478(4) 0.032(2) Uani 1 1 d . . . . .
C036 C -0.1485(8) 0.3118(5) 0.5984(5) 0.050(3) Uani 1 1 d . . . . .
H036 H -0.223643 0.295236 0.569444 0.060 Uiso 1 1 calc R U . . .
C037 C 0.0636(8) -0.0019(4) 0.7335(4) 0.036(2) Uani 1 1 d . . . . .
H037 H 0.115821 -0.000920 0.705513 0.044 Uiso 1 1 calc R U . . .
C038 C -0.0883(7) -0.0107(4) 0.8168(5) 0.042(3) Uani 1 1 d . . . . .
H038 H -0.137955 -0.013627 0.846234 0.051 Uiso 1 1 calc R U . . .
C039 C 0.1210(8) 0.4210(5) 0.9528(5) 0.042(2) Uani 1 1 d . . . . .
H039 H 0.097079 0.453344 0.980946 0.050 Uiso 1 1 calc R U . . .
C03A C 0.3917(8) 0.2827(5) 0.4728(5) 0.043(3) Uani 1 1 d . . . . .
H03A H 0.377280 0.247839 0.434151 0.051 Uiso 1 1 calc R U . . .
C03B C -0.1596(8) 0.7758(5) 0.9036(5) 0.045(3) Uani 1 1 d . . . . .
H03B H -0.224449 0.784694 0.918598 0.054 Uiso 1 1 calc R U . . .
C03C C -0.0840(8) 0.6561(5) 0.4994(5) 0.042(2) Uani 1 1 d . . . . .
H03C H -0.147650 0.648675 0.462464 0.050 Uiso 1 1 calc R U . . .
C03D C 0.3242(8) 0.5455(5) 0.4490(5) 0.045(3) Uani 1 1 d . . . . .
H03D H 0.311676 0.557710 0.407066 0.053 Uiso 1 1 calc R U . . .
C03H C 0.3961(9) 0.7770(5) 0.6136(5) 0.058(3) Uani 1 1 d . . . . .
H03H H 0.385826 0.764167 0.565577 0.087 Uiso 1 1 calc R U . . .
H03J H 0.347154 0.740594 0.628317 0.087 Uiso 1 1 calc R U . . .
H03L H 0.477468 0.783344 0.635846 0.087 Uiso 1 1 calc R U . . .
C03I C -0.1469(8) 0.7094(5) 0.8906(5) 0.046(3) Uani 1 1 d . . . . .
H03I H -0.204673 0.673134 0.896865 0.056 Uiso 1 1 calc R U . . .
C03K C -0.0749(8) 0.8294(5) 0.8942(5) 0.048(3) Uani 1 1 d . . . . .
H03K H -0.082029 0.875156 0.902565 0.058 Uiso 1 1 calc R U . . .
C03M C -0.1004(11) 0.0782(5) 0.4747(6) 0.061(3) Uani 1 1 d . . . . .
H03M H -0.166307 0.072888 0.439746 0.073 Uiso 1 1 calc R U . . .
C03O C 0.2391(12) 0.0928(5) 0.4340(6) 0.066(3) Uani 1 1 d . . . . .
H03O H 0.177058 0.095243 0.400004 0.080 Uiso 1 1 calc R U . . .
C03P C 0.3168(10) 0.0913(5) 0.5468(5) 0.052(3) Uani 1 1 d . . . . .
C03Q C 0.4201(10) 0.0834(5) 0.5303(5) 0.057(3) Uani 1 1 d . . . . .
H03Q H 0.482215 0.078945 0.563103 0.068 Uiso 1 1 calc R U . . .
C03T C -0.0166(8) 0.7188(5) 0.5304(5) 0.052(3) Uani 1 1 d . . . . .
H03T H -0.028430 0.760424 0.519358 0.063 Uiso 1 1 calc R U . . .
C03V C 0.4306(14) 0.0822(5) 0.4659(6) 0.078(5) Uani 1 1 d . . . . .
H03V H 0.500269 0.077015 0.454618 0.094 Uiso 1 1 calc R U . . .
C03W C 0.0101(11) 0.0840(5) 0.4618(6) 0.062(3) Uani 1 1 d . . . . .
H03W H 0.017267 0.081322 0.417503 0.075 Uiso 1 1 calc R U . . .
C03X C 0.8741(8) 0.6315(5) 0.6922(5) 0.055(3) Uani 1 1 d . . . . .
H03E H 0.851532 0.642526 0.648819 0.082 Uiso 1 1 calc R U . . .
H03F H 0.931229 0.604519 0.691226 0.082 Uiso 1 1 calc R U . . .
H03G H 0.907969 0.674055 0.726039 0.082 Uiso 1 1 calc R U . . .
C03Y C -0.1112(10) 0.0805(5) 0.5391(5) 0.054(3) Uani 1 1 d . . . . .
H03Y H -0.185392 0.076272 0.548022 0.064 Uiso 1 1 calc R U . . .
C03Z C 0.3404(14) 0.0885(5) 0.4180(6) 0.077(5) Uani 1 1 d . . . . .
H03Z H 0.349012 0.089748 0.374447 0.092 Uiso 1 1 calc R U . . .
C6 C 0.267(2) 0.8431(5) 0.8432(11) 0.0545(19) Uani 0.5 1 d G . P B 1
C8 C 0.2570(17) 0.8864(7) 0.7992(8) 0.0545(19) Uani 0.5 1 d G . P B 1
H8 H 0.218757 0.867925 0.753842 0.065 Uiso 0.5 1 calc R U P B 1
C11 C 0.3035(15) 0.9569(7) 0.8214(7) 0.0545(19) Uani 0.5 1 d G . P B 1
H11 H 0.297055 0.986547 0.791321 0.065 Uiso 0.5 1 calc R U P B 1
C9 C 0.3595(14) 0.9840(5) 0.8877(8) 0.0545(19) Uani 0.5 1 d G . P B 1
H9 H 0.391326 1.032140 0.902943 0.065 Uiso 0.5 1 calc R U P B 1
C10 C 0.3690(15) 0.9406(7) 0.9318(7) 0.0545(19) Uani 0.5 1 d G . P B 1
H10 H 0.407300 0.959112 0.977088 0.065 Uiso 0.5 1 calc R U P B 1
C1 C 0.3225(19) 0.8701(7) 0.9095(10) 0.0545(19) Uani 0.5 1 d G . P B 1
H1 H 0.329003 0.840490 0.939610 0.065 Uiso 0.5 1 calc R U P B 1
C18 C -0.1154(12) 0.0615(10) 0.9638(12) 0.0485(16) Uani 0.5 1 d G . P C 1
H18 H -0.037001 0.081071 0.987576 0.058 Uiso 0.5 1 calc R U P C 1
C19 C -0.1643(18) 0.0899(11) 0.9132(14) 0.0485(16) Uani 0.5 1 d G . P C 1
C1A C -0.2790(19) 0.0613(10) 0.8784(11) 0.0485(16) Uani 0.5 1 d G . P C 1
H1A H -0.312485 0.080696 0.843798 0.058 Uiso 0.5 1 calc R U P C 1
C1D C -0.3448(13) 0.0043(9) 0.8942(9) 0.0485(16) Uani 0.5 1 d G . P C 1
H1D H -0.423159 -0.015215 0.870397 0.058 Uiso 0.5 1 calc R U P C 1
C1C C -0.2958(11) -0.0240(7) 0.9448(9) 0.0485(16) Uani 0.5 1 d G . P C 1
H1C H -0.340755 -0.062985 0.955586 0.058 Uiso 0.5 1 calc R U P C 1
C1B C -0.1811(11) 0.0046(9) 0.9796(9) 0.0485(16) Uani 0.5 1 d G . P C 1
H1B H -0.147677 -0.014843 1.014176 0.058 Uiso 0.5 1 calc R U P C 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O00B Ir01 O009 87.2(2) . . ?
N00C Ir01 O009 105.0(2) . . ?
N00C Ir01 O00B 78.9(2) . . ?
N00G Ir01 O009 81.2(2) . . ?
N00G Ir01 O00B 103.9(2) . . ?
N00G Ir01 N00C 173.4(3) . . ?
C00Q Ir01 O009 89.1(3) . . ?
C00Q Ir01 O00B 174.0(3) . . ?
C00Q Ir01 N00C 97.5(3) . . ?
C00Q Ir01 N00G 80.2(3) . . ?
C00Q Ir01 C019 88.3(3) . . ?
C019 Ir01 O009 174.8(3) . . ?
C019 Ir01 O00B 95.8(3) . . ?
C019 Ir01 N00C 79.9(3) . . ?
C019 Ir01 N00G 93.9(3) . . ?
O008 Ir02 C028 29.1(2) . . ?
O00A Ir02 O008 59.01(19) . . ?
O00A Ir02 C028 29.9(2) . . ?
N00D Ir02 O008 99.4(2) . . ?
N00D Ir02 O00A 84.0(3) . . ?
N00D Ir02 C028 92.3(3) . . ?
N00M Ir02 O008 86.7(2) . . ?
N00M Ir02 O00A 101.9(3) . . ?
N00M Ir02 N00D 173.1(3) . . ?
N00M Ir02 C028 94.6(3) . . ?
C01E Ir02 O008 162.1(3) . . ?
C01E Ir02 O00A 103.5(3) . . ?
C01E Ir02 N00D 80.7(3) . . ?
C01E Ir02 N00M 94.4(3) . . ?
C01E Ir02 C021 90.9(3) . . ?
C01E Ir02 C028 133.3(3) . . ?
C021 Ir02 O008 106.8(3) . . ?
C021 Ir02 O00A 165.2(3) . . ?
C021 Ir02 N00D 95.0(3) . . ?
C021 Ir02 N00M 80.1(3) . . ?
C021 Ir02 C028 135.8(3) . . ?
C03T S006 C00Y 91.9(4) . . ?
C028 O008 Ir02 90.2(5) . . ?
C011 O009 Ir01 125.8(5) . . ?
C028 O00A Ir02 92.3(5) . . ?
C014 O00B Ir01 126.1(5) . . ?
C00W N00C Ir01 112.0(5) . . ?
C00W N00C C017 105.4(7) . . ?
C017 N00C Ir01 138.6(6) . . ?
C01D N00D Ir02 138.6(6) . . ?
C020 N00D Ir02 113.0(6) . . ?
C020 N00D C01D 107.8(7) . . ?
C00U N00E C02S 129.5(7) . . ?
C00W N00E C00U 107.8(7) . . ?
C00W N00E C02S 122.7(7) . . ?
C00L N00F C01B 108.1(7) . . ?
C00L N00F C0 122.9(11) . . ?
C00L N00F C6 124.6(11) . . ?
C01B N00F C0 129.0(12) . . ?
C01B N00F C6 127.0(11) . . ?
C00L N00G Ir01 111.7(5) . . ?
C00L N00G C02J 106.1(7) . . ?
C02J N00G Ir01 141.4(5) . . ?
C01N N00H C20 123.6(16) . . ?
C01N N00H C01V 108.3(8) . . ?
C01N N00H C1E 123.5(18) . . ?
C01V N00H C20 128.1(16) . . ?
C01V N00H C1E 128.2(18) . . ?
C00O N00J C13 130.6(14) . . ?
C00O N00J C19 130.0(14) . . ?
C020 N00J C00O 106.6(7) . . ?
C020 N00J C13 122.8(14) . . ?
C020 N00J C19 123.3(14) . . ?
C00Q C00K C00L 111.5(7) . . ?
C00Q C00K C01Q 120.9(8) . . ?
C01Q C00K C00L 127.6(8) . . ?
N00F C00L C00K 130.9(7) . . ?
N00G C00L N00F 110.5(7) . . ?
N00G C00L C00K 118.5(7) . . ?
C01N N00M Ir02 113.3(6) . . ?
C01N N00M C01X 107.2(8) . . ?
C01X N00M Ir02 139.3(7) . . ?
C019 C00N C00W 112.4(8) . . ?
C02K C00N C00W 126.6(8) . . ?
C02K C00N C019 120.9(8) . . ?
N00J C00O C016 129.5(8) . . ?
C01D C00O N00J 106.7(7) . . ?
C01D C00O C016 123.7(7) . . ?
C015 C00P C017 117.2(8) . . ?
C01I C00P C015 120.1(8) . . ?
C01I C00P C017 122.7(8) . . ?
C00K C00Q Ir01 116.5(6) . . ?
C024 C00Q Ir01 126.1(6) . . ?
C024 C00Q C00K 117.3(8) . . ?
C01M C00R H00R 118.7 . . ?
C01M C00R C02B 122.7(8) . . ?
C02B C00R H00R 118.7 . . ?
C01S C00S C01D 122.1(8) . . ?
C01S C00S C02G 120.3(8) . . ?
C02G C00S C01D 117.5(8) . . ?
C021 C00T C01N 112.3(8) . . ?
C026 C00T C01N 126.4(9) . . ?
C026 C00T C021 121.2(9) . . ?
N00E C00U C017 106.2(7) . . ?
N00E C00U C01G 130.6(8) . . ?
C017 C00U C01G 123.1(8) . . ?
C01H C00V C014 120.2(7) . . ?
C01H C00V C02V 117.9(8) . . ?
C02V C00V C014 121.9(8) . . ?
N00C C00W C00N 117.0(8) . . ?
N00E C00W N00C 111.4(7) . . ?
N00E C00W C00N 131.5(8) . . ?
C021 C00X H00X 120.9 . . ?
C021 C00X C025 118.2(9) . . ?
C025 C00X H00X 120.9 . . ?
C011 C00Y S006 118.0(6) . . ?
C01Y C00Y S006 111.3(6) . . ?
C01Y C00Y C011 130.5(8) . . ?
C01C C00Z H00Z 121.0 . . ?
C02S C00Z H00Z 121.0 . . ?
C02S C00Z C01C 118.1(8) . . ?
C01A C010 C02J 122.3(8) . . ?
C02N C010 C01A 120.2(8) . . ?
C02N C010 C02J 117.3(8) . . ?
O009 C011 C00Y 115.5(7) . . ?
O009 C011 C033 126.6(8) . . ?
C033 C011 C00Y 117.9(8) . . ?
C01W C012 H012 120.6 . . ?
C02S C012 H012 120.6 . . ?
C02S C012 C01W 118.8(9) . . ?
C01H C013 C028 120.5(8) . . ?
C022 C013 C01H 120.6(8) . . ?
C022 C013 C028 118.9(8) . . ?
O00B C014 C00V 113.9(8) . . ?
O00B C014 C033 126.3(7) . . ?
C033 C014 C00V 119.8(8) . . ?
C00P C015 C01F 120.8(8) . . ?
C00P C015 C02A 117.8(8) . . ?
C02A C015 C01F 121.3(8) . . ?
C00O C016 C02B 115.3(8) . . ?
C027 C016 C00O 126.2(8) . . ?
C027 C016 C02B 118.1(8) . . ?
N00C C017 C00P 129.5(8) . . ?
C00U C017 N00C 109.1(7) . . ?
C00U C017 C00P 121.0(8) . . ?
C1G C20 N00H 115.8(17) . . ?
C1G C20 C1F 120.0 . . ?
C1F C20 N00H 124.1(17) . . ?
C20 C1G H1G 120.0 . . ?
C20 C1G C23 120.0 . . ?
C23 C1G H1G 120.0 . . ?
C1G C23 H23 120.0 . . ?
C1G C23 C25 120.0 . . ?
C25 C23 H23 120.0 . . ?
C23 C25 H25 120.0 . . ?
C23 C25 C24 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C24 H24 120.0 . . ?
C1F C24 C25 120.0 . . ?
C1F C24 H24 120.0 . . ?
C20 C1F H1F 120.0 . . ?
C24 C1F C20 120.0 . . ?
C24 C1F H1F 120.0 . . ?
C00N C019 Ir01 115.7(6) . . ?
C01L C019 Ir01 126.0(7) . . ?
C01L C019 C00N 118.3(8) . . ?
C010 C01A H01A 120.6 . . ?
C02Q C01A C010 118.8(9) . . ?
C02Q C01A H01A 120.6 . . ?
N00F C01B C01K 130.6(8) . . ?
C02J C01B N00F 105.3(8) . . ?
C02J C01B C01K 124.1(8) . . ?
C00Z C01C H01C 119.6 . . ?
C02P C01C C00Z 120.7(9) . . ?
C02P C01C H01C 119.6 . . ?
N00D C01D C00S 131.0(8) . . ?
C00O C01D N00D 107.7(7) . . ?
C00O C01D C00S 121.3(8) . . ?
C01Z C01E Ir02 115.4(6) . . ?
C037 C01E Ir02 126.9(7) . . ?
C037 C01E C01Z 117.4(8) . . ?
C01G C01F C015 121.4(8) . . ?
C02R C01F C015 122.7(9) . . ?
C02R C01F C01G 115.9(8) . . ?
C01F C01G C00U 115.2(8) . . ?
C01J C01G C00U 124.4(8) . . ?
C01J C01G C01F 120.3(8) . . ?
C00V C01H H01H 119.9 . . ?
C013 C01H C00V 120.3(8) . . ?
C013 C01H H01H 119.9 . . ?
C00P C01I H01I 119.5 . . ?
C02E C01I C00P 121.0(8) . . ?
C02E C01I H01I 119.5 . . ?
C01G C01J H01J 119.6 . . ?
C02O C01J C01G 120.8(9) . . ?
C02O C01J H01J 119.6 . . ?
C029 C01K C01B 115.7(8) . . ?
C029 C01K C02M 118.9(8) . . ?
C02M C01K C01B 125.4(8) . . ?
C019 C01L H01L 120.3 . . ?
C01O C01L C019 119.4(8) . . ?
C01O C01L H01L 120.3 . . ?
C00R C01M H01M 120.5 . . ?
C00R C01M C01P 119.0(9) . . ?
C01P C01M H01M 120.5 . . ?
N00H C01N C00T 133.3(9) . . ?
N00M C01N N00H 109.1(8) . . ?
N00M C01N C00T 117.6(8) . . ?
C01L C01O Cl04 118.0(7) . . ?
C01L C01O C031 122.7(8) . . ?
C031 C01O Cl04 119.3(7) . . ?
C01M C01P H01P 119.4 . . ?
C027 C01P C01M 121.2(9) . . ?
C027 C01P H01P 119.4 . . ?
C00K C01Q H01Q 119.8 . . ?
C02W C01Q C00K 120.4(8) . . ?
C02W C01Q H01Q 119.8 . . ?
C02N C01R H01R 119.0 . . ?
C02Z C01R H01R 119.0 . . ?
C02Z C01R C02N 122.0(9) . . ?
C00S C01S H01S 119.7 . . ?
C01U C01S C00S 120.5(9) . . ?
C01U C01S H01S 119.7 . . ?
C03O C01T C02T 122.9(11) . . ?
C03O C01T C03P 116.4(11) . . ?
C03P C01T C02T 120.6(9) . . ?
C01S C01U H01U 120.8 . . ?
C02F C01U C01S 118.4(9) . . ?
C02F C01U H01U 120.8 . . ?
N00H C01V C01X 106.2(8) . . ?
N00H C01V C03P 130.2(9) . . ?
C01X C01V C03P 123.6(10) . . ?
C012 C01W H01W 120.0 . . ?
C02P C01W C012 120.0(9) . . ?
C02P C01W H01W 120.0 . . ?
N00M C01X C01V 109.2(9) . . ?
N00M C01X C023 129.8(9) . . ?
C01V C01X C023 121.0(9) . . ?
C00Y C01Y H01Y 124.4 . . ?
C00Y C01Y C03C 111.2(8) . . ?
C03C C01Y H01Y 124.4 . . ?
C01E C01Z C020 111.5(7) . . ?
C038 C01Z C01E 121.6(8) . . ?
C038 C01Z C020 126.9(8) . . ?
N00D C020 N00J 111.0(7) . . ?
N00D C020 C01Z 118.4(8) . . ?
N00J C020 C01Z 130.4(8) . . ?
C00T C021 Ir02 116.2(7) . . ?
C00X C021 Ir02 124.3(7) . . ?
C00X C021 C00T 119.3(9) . . ?
C013 C022 H022 120.0 . . ?
C036 C022 C013 120.1(9) . . ?
C036 C022 H022 120.0 . . ?
C02T C023 C01X 115.5(9) . . ?
C02Y C023 C01X 123.2(9) . . ?
C02Y C023 C02T 121.2(10) . . ?
C00Q C024 H024 119.6 . . ?
C034 C024 C00Q 120.8(8) . . ?
C034 C024 H024 119.6 . . ?
C00X C025 Cl05 118.0(7) . . ?
C02D C025 Cl05 119.7(7) . . ?
C02D C025 C00X 122.3(9) . . ?
C00T C026 H026 120.1 . . ?
C02D C026 C00T 119.8(9) . . ?
C02D C026 H026 120.1 . . ?
C016 C027 H027 119.2 . . ?
C01P C027 C016 121.7(9) . . ?
C01P C027 H027 119.2 . . ?
O008 C028 Ir02 60.7(4) . . ?
O008 C028 O00A 118.5(8) . . ?
O008 C028 C013 123.3(7) . . ?
O00A C028 Ir02 57.8(4) . . ?
O00A C028 C013 118.2(8) . . ?
C013 C028 Ir02 175.9(6) . . ?
C01K C029 C02N 121.7(8) . . ?
C03I C029 C01K 117.6(9) . . ?
C03I C029 C02N 120.6(8) . . ?
C015 C02A H02A 119.9 . . ?
C03D C02A C015 120.2(9) . . ?
C03D C02A H02A 119.9 . . ?
C00R C02B C016 117.1(8) . . ?
C00R C02B C02G 122.4(8) . . ?
C016 C02B C02G 120.5(8) . . ?
C1E C21 H21 120.0 . . ?
C1E C21 C1I 120.0 . . ?
C1I C21 H21 120.0 . . ?
C21 C1E N00H 114.2(18) . . ?
C21 C1E C22 120.0 . . ?
C22 C1E N00H 125.8(18) . . ?
C1E C22 H22 120.0 . . ?
C1H C22 C1E 120.0 . . ?
C1H C22 H22 120.0 . . ?
C22 C1H H1H 120.0 . . ?
C22 C1H C1J 120.0 . . ?
C1J C1H H1H 120.0 . . ?
C1H C1J H1J 120.0 . . ?
C1H C1J C1I 120.0 . . ?
C1I C1J H1J 120.0 . . ?
C21 C1I H1I 120.0 . . ?
C1J C1I C21 120.0 . . ?
C1J C1I H1I 120.0 . . ?
C025 C02D C026 119.2(9) . . ?
C025 C02D H02D 120.4 . . ?
C026 C02D H02D 120.4 . . ?
C01I C02E H02E 120.1 . . ?
C01I C02E C03D 119.8(9) . . ?
C03D C02E H02E 120.1 . . ?
C01U C02F H02F 119.2 . . ?
C039 C02F C01U 121.7(8) . . ?
C039 C02F H02F 119.2 . . ?
C00S C02G C02B 120.4(8) . . ?
C039 C02G C00S 118.0(8) . . ?
C039 C02G C02B 121.6(9) . . ?
C032 C02I H02I 120.3 . . ?
C032 C02I C038 119.4(8) . . ?
C038 C02I H02I 120.3 . . ?
N00G C02J C010 129.4(8) . . ?
C01B C02J N00G 109.9(7) . . ?
C01B C02J C010 120.6(8) . . ?
C00N C02K H02K 119.8 . . ?
C031 C02K C00N 120.5(8) . . ?
C031 C02K H02K 119.8 . . ?
N02H C02L C03H 179.2(14) . . ?
C01K C02M H02M 119.0 . . ?
C03K C02M C01K 121.9(9) . . ?
C03K C02M H02M 119.0 . . ?
C010 C02N C029 120.2(8) . . ?
C01R C02N C010 117.3(9) . . ?
C01R C02N C029 122.6(9) . . ?
C01J C02O H02O 120.2 . . ?
C03A C02O C01J 119.6(9) . . ?
C03A C02O H02O 120.2 . . ?
C01C C02P H02P 119.9 . . ?
C01W C02P C01C 120.1(9) . . ?
C01W C02P H02P 119.9 . . ?
C01A C02Q H02Q 119.3 . . ?
C01A C02Q C02Z 121.3(9) . . ?
C02Z C02Q H02Q 119.3 . . ?
C01F C02R H02R 118.4 . . ?
C03A C02R C01F 123.2(9) . . ?
C03A C02R H02R 118.4 . . ?
C00Z C02S N00E 119.4(7) . . ?
C00Z C02S C012 122.2(8) . . ?
C012 C02S N00E 118.5(7) . . ?
C023 C02T C01T 122.5(10) . . ?
C03W C02T C01T 121.0(10) . . ?
C03W C02T C023 116.4(11) . . ?
C2 C0 N00F 113.9(13) . . ?
C2 C0 C7 120.0 . . ?
C7 C0 N00F 126.0(13) . . ?
C0 C2 H2 120.0 . . ?
C5 C2 C0 120.0 . . ?
C5 C2 H2 120.0 . . ?
C2 C5 H5 120.0 . . ?
C2 C5 C3 120.0 . . ?
C3 C5 H5 120.0 . . ?
C5 C3 H3 120.0 . . ?
C4 C3 C5 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C7 120.0 . . ?
C7 C4 H4 120.0 . . ?
C0 C7 H7 120.0 . . ?
C4 C7 C0 120.0 . . ?
C4 C7 H7 120.0 . . ?
C00V C02V H02V 119.6 . . ?
C036 C02V C00V 120.8(9) . . ?
C036 C02V H02V 119.6 . . ?
C01Q C02W H02W 120.8 . . ?
C01Q C02W C034 118.5(8) . . ?
C034 C02W H02W 120.8 . . ?
C15 C12 H12 120.0 . . ?
C15 C12 C13 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C15 H15 120.0 . . ?
C16 C15 C12 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C14 120.0 . . ?
C14 C17 H17 120.0 . . ?
C17 C14 H14 120.0 . . ?
C17 C14 C13 120.0 . . ?
C13 C14 H14 120.0 . . ?
C12 C13 N00J 125.5(16) . . ?
C14 C13 N00J 113.6(16) . . ?
C14 C13 C12 120.0 . . ?
C023 C02Y H02Y 120.0 . . ?
C03Y C02Y C023 120.0(11) . . ?
C03Y C02Y H02Y 120.0 . . ?
C01R C02Z C02Q 120.3(9) . . ?
C01R C02Z H02Z 119.8 . . ?
C02Q C02Z H02Z 119.8 . . ?
N00I C030 C03X 178.6(11) . . ?
C01O C031 H031 120.9 . . ?
C02K C031 C01O 118.3(8) . . ?
C02K C031 H031 120.9 . . ?
C02I C032 Cl07 117.7(7) . . ?
C02I C032 C037 123.5(8) . . ?
C037 C032 Cl07 118.7(7) . . ?
C011 C033 C014 127.0(8) . . ?
C011 C033 H033 116.5 . . ?
C014 C033 H033 116.5 . . ?
C024 C034 Cl03 118.7(7) . . ?
C024 C034 C02W 122.0(8) . . ?
C02W C034 Cl03 119.2(6) . . ?
C022 C036 C02V 120.3(9) . . ?
C022 C036 H036 119.8 . . ?
C02V C036 H036 119.8 . . ?
C01E C037 H037 120.7 . . ?
C032 C037 C01E 118.7(9) . . ?
C032 C037 H037 120.7 . . ?
C01Z C038 H038 120.4 . . ?
C02I C038 C01Z 119.3(9) . . ?
C02I C038 H038 120.4 . . ?
C02F C039 C02G 120.9(9) . . ?
C02F C039 H039 119.5 . . ?
C02G C039 H039 119.5 . . ?
C02O C03A H03A 120.0 . . ?
C02R C03A C02O 120.1(8) . . ?
C02R C03A H03A 120.0 . . ?
C03I C03B H03B 120.7 . . ?
C03I C03B C03K 118.6(9) . . ?
C03K C03B H03B 120.7 . . ?
C01Y C03C H03C 122.8 . . ?
C03T C03C C01Y 114.3(9) . . ?
C03T C03C H03C 122.8 . . ?
C02A C03D C02E 121.1(9) . . ?
C02A C03D H03D 119.4 . . ?
C02E C03D H03D 119.4 . . ?
C02L C03H H03H 109.5 . . ?
C02L C03H H03J 109.5 . . ?
C02L C03H H03L 109.5 . . ?
H03H C03H H03J 109.5 . . ?
H03H C03H H03L 109.5 . . ?
H03J C03H H03L 109.5 . . ?
C029 C03I H03I 118.4 . . ?
C03B C03I C029 123.1(9) . . ?
C03B C03I H03I 118.4 . . ?
C02M C03K C03B 119.8(10) . . ?
C02M C03K H03K 120.1 . . ?
C03B C03K H03K 120.1 . . ?
C03W C03M H03M 120.5 . . ?
C03Y C03M H03M 120.5 . . ?
C03Y C03M C03W 119.0(11) . . ?
C01T C03O H03O 118.2 . . ?
C03Z C03O C01T 123.6(13) . . ?
C03Z C03O H03O 118.2 . . ?
C01T C03P C01V 115.3(10) . . ?
C03Q C03P C01T 120.4(10) . . ?
C03Q C03P C01V 124.1(11) . . ?
C03P C03Q H03Q 120.2 . . ?
C03V C03Q C03P 119.5(13) . . ?
C03V C03Q H03Q 120.2 . . ?
S006 C03T H03T 124.4 . . ?
C03C C03T S006 111.2(8) . . ?
C03C C03T H03T 124.4 . . ?
C03Q C03V H03V 119.8 . . ?
C03Z C03V C03Q 120.5(13) . . ?
C03Z C03V H03V 119.8 . . ?
C02T C03W C03M 122.1(11) . . ?
C02T C03W H03W 119.0 . . ?
C03M C03W H03W 119.0 . . ?
C030 C03X H03E 109.5 . . ?
C030 C03X H03F 109.5 . . ?
C030 C03X H03G 109.5 . . ?
H03E C03X H03F 109.5 . . ?
H03E C03X H03G 109.5 . . ?
H03F C03X H03G 109.5 . . ?
C02Y C03Y C03M 121.2(12) . . ?
C02Y C03Y H03Y 119.4 . . ?
C03M C03Y H03Y 119.4 . . ?
C03O C03Z C03V 119.3(12) . . ?
C03O C03Z H03Z 120.3 . . ?
C03V C03Z H03Z 120.3 . . ?
C8 C6 N00F 124.7(13) . . ?
C8 C6 C1 120.0 . . ?
C1 C6 N00F 115.2(13) . . ?
C6 C8 H8 120.0 . . ?
C6 C8 C11 120.0 . . ?
C11 C8 H8 120.0 . . ?
C8 C11 H11 120.0 . . ?
C9 C11 C8 120.0 . . ?
C9 C11 H11 120.0 . . ?
C11 C9 H9 120.0 . . ?
C11 C9 C10 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 120.0 . . ?
C1 C10 C9 120.0 . . ?
C1 C10 H10 120.0 . . ?
C6 C1 H1 120.0 . . ?
C10 C1 C6 120.0 . . ?
C10 C1 H1 120.0 . . ?
C19 C18 H18 120.0 . . ?
C19 C18 C1B 120.0 . . ?
C1B C18 H18 120.0 . . ?
C18 C19 N00J 114.7(15) . . ?
C18 C19 C1A 120.0 . . ?
C1A C19 N00J 124.1(15) . . ?
C19 C1A H1A 120.0 . . ?
C19 C1A C1D 120.0 . . ?
C1D C1A H1A 120.0 . . ?
C1A C1D H1D 120.0 . . ?
C1C C1D C1A 120.0 . . ?
C1C C1D H1D 120.0 . . ?
C1D C1C H1C 120.0 . . ?
C1D C1C C1B 120.0 . . ?
C1B C1C H1C 120.0 . . ?
C18 C1B H1B 120.0 . . ?
C1C C1B C18 120.0 . . ?
C1C C1B H1B 120.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir01 O009 2.149(6) . ?
Ir01 O00B 2.146(5) . ?
Ir01 N00C 2.085(7) . ?
Ir01 N00G 2.083(7) . ?
Ir01 C00Q 1.979(8) . ?
Ir01 C019 2.004(9) . ?
Ir02 O008 2.263(5) . ?
Ir02 O00A 2.198(6) . ?
Ir02 N00D 2.057(7) . ?
Ir02 N00M 2.053(7) . ?
Ir02 C01E 1.989(8) . ?
Ir02 C021 1.999(9) . ?
Ir02 C028 2.595(9) . ?
Cl03 C034 1.746(9) . ?
Cl04 C01O 1.743(8) . ?
Cl05 C025 1.752(9) . ?
S006 C00Y 1.731(8) . ?
S006 C03T 1.715(10) . ?
Cl07 C032 1.767(9) . ?
O008 C028 1.262(10) . ?
O009 C011 1.281(10) . ?
O00A C028 1.295(9) . ?
O00B C014 1.279(10) . ?
N00C C00W 1.353(10) . ?
N00C C017 1.394(10) . ?
N00D C01D 1.402(10) . ?
N00D C020 1.317(10) . ?
N00E C00U 1.384(10) . ?
N00E C00W 1.352(10) . ?
N00E C02S 1.450(10) . ?
N00F C00L 1.359(10) . ?
N00F C01B 1.400(10) . ?
N00F C0 1.408(11) . ?
N00F C6 1.432(11) . ?
N00G C00L 1.333(9) . ?
N00G C02J 1.396(10) . ?
N00H C20 1.451(11) . ?
N00H C01N 1.369(11) . ?
N00H C01V 1.378(11) . ?
N00H C1E 1.415(12) . ?
N00I C030 1.134(11) . ?
N00J C00O 1.414(10) . ?
N00J C020 1.356(10) . ?
N00J C13 1.416(12) . ?
N00J C19 1.418(12) . ?
C00K C00L 1.454(11) . ?
C00K C00Q 1.410(11) . ?
C00K C01Q 1.413(10) . ?
N00M C01N 1.353(11) . ?
N00M C01X 1.371(11) . ?
C00N C00W 1.453(11) . ?
C00N C019 1.419(11) . ?
C00N C02K 1.406(11) . ?
C00O C016 1.420(12) . ?
C00O C01D 1.370(11) . ?
C00P C015 1.421(12) . ?
C00P C017 1.444(11) . ?
C00P C01I 1.394(11) . ?
C00Q C024 1.409(11) . ?
C00R H00R 0.9500 . ?
C00R C01M 1.352(12) . ?
C00R C02B 1.419(12) . ?
C00S C01D 1.438(10) . ?
C00S C01S 1.397(11) . ?
C00S C02G 1.405(12) . ?
C00T C01N 1.446(12) . ?
C00T C021 1.401(12) . ?
C00T C026 1.390(12) . ?
C00U C017 1.392(11) . ?
C00U C01G 1.452(11) . ?
C00V C014 1.502(11) . ?
C00V C01H 1.398(11) . ?
C00V C02V 1.404(11) . ?
C00X H00X 0.9500 . ?
C00X C021 1.399(12) . ?
C00X C025 1.407(12) . ?
C00Y C011 1.481(11) . ?
C00Y C01Y 1.368(11) . ?
C00Z H00Z 0.9500 . ?
C00Z C01C 1.392(12) . ?
C00Z C02S 1.375(11) . ?
C010 C01A 1.430(12) . ?
C010 C02J 1.447(11) . ?
C010 C02N 1.422(12) . ?
C011 C033 1.397(11) . ?
C012 H012 0.9500 . ?
C012 C01W 1.395(11) . ?
C012 C02S 1.384(11) . ?
C013 C01H 1.391(10) . ?
C013 C022 1.372(11) . ?
C013 C028 1.475(11) . ?
C014 C033 1.404(12) . ?
C015 C01F 1.459(12) . ?
C015 C02A 1.422(12) . ?
C016 C027 1.392(12) . ?
C016 C02B 1.450(11) . ?
C20 C1G 1.3900 . ?
C20 C1F 1.3900 . ?
C1G H1G 0.9500 . ?
C1G C23 1.3900 . ?
C23 H23 0.9500 . ?
C23 C25 1.3900 . ?
C25 H25 0.9500 . ?
C25 C24 1.3900 . ?
C24 H24 0.9500 . ?
C24 C1F 1.3900 . ?
C1F H1F 0.9500 . ?
C019 C01L 1.401(11) . ?
C01A H01A 0.9500 . ?
C01A C02Q 1.370(11) . ?
C01B C01K 1.430(11) . ?
C01B C02J 1.367(11) . ?
C01C H01C 0.9500 . ?
C01C C02P 1.388(12) . ?
C01E C01Z 1.413(12) . ?
C01E C037 1.400(11) . ?
C01F C01G 1.437(12) . ?
C01F C02R 1.402(12) . ?
C01G C01J 1.392(11) . ?
C01H H01H 0.9500 . ?
C01I H01I 0.9500 . ?
C01I C02E 1.356(11) . ?
C01J H01J 0.9500 . ?
C01J C02O 1.390(12) . ?
C01K C029 1.415(11) . ?
C01K C02M 1.418(11) . ?
C01L H01L 0.9500 . ?
C01L C01O 1.393(11) . ?
C01M H01M 0.9500 . ?
C01M C01P 1.394(12) . ?
C01O C031 1.396(11) . ?
C01P H01P 0.9500 . ?
C01P C027 1.361(12) . ?
C01Q H01Q 0.9500 . ?
C01Q C02W 1.378(12) . ?
C01R H01R 0.9500 . ?
C01R C02N 1.406(12) . ?
C01R C02Z 1.362(12) . ?
C01S H01S 0.9500 . ?
C01S C01U 1.395(11) . ?
C01T C02T 1.457(14) . ?
C01T C03O 1.394(14) . ?
C01T C03P 1.417(14) . ?
C01U H01U 0.9500 . ?
C01U C02F 1.390(12) . ?
C01V C01X 1.381(12) . ?
C01V C03P 1.460(13) . ?
C01W H01W 0.9500 . ?
C01W C02P 1.372(12) . ?
C01X C023 1.461(13) . ?
C01Y H01Y 0.9500 . ?
C01Y C03C 1.429(12) . ?
C01Z C020 1.472(11) . ?
C01Z C038 1.403(11) . ?
C022 H022 0.9500 . ?
C022 C036 1.370(12) . ?
C023 C02T 1.420(13) . ?
C023 C02Y 1.406(13) . ?
C024 H024 0.9500 . ?
C024 C034 1.372(11) . ?
C025 C02D 1.379(12) . ?
C026 H026 0.9500 . ?
C026 C02D 1.385(12) . ?
C027 H027 0.9500 . ?
C029 C02N 1.447(12) . ?
C029 C03I 1.406(12) . ?
C02A H02A 0.9500 . ?
C02A C03D 1.364(12) . ?
C02B C02G 1.456(12) . ?
C21 H21 0.9500 . ?
C21 C1E 1.3900 . ?
C21 C1I 1.3900 . ?
C1E C22 1.3900 . ?
C22 H22 0.9500 . ?
C22 C1H 1.3900 . ?
C1H H1H 0.9500 . ?
C1H C1J 1.3900 . ?
C1J H1J 0.9500 . ?
C1J C1I 1.3900 . ?
C1I H1I 0.9500 . ?
C02D H02D 0.9500 . ?
C02E H02E 0.9500 . ?
C02E C03D 1.404(13) . ?
C02F H02F 0.9500 . ?
C02F C039 1.363(12) . ?
C02G C039 1.403(11) . ?
N02H C02L 1.158(13) . ?
C02I H02I 0.9500 . ?
C02I C032 1.348(12) . ?
C02I C038 1.372(12) . ?
C02K H02K 0.9500 . ?
C02K C031 1.383(11) . ?
C02L C03H 1.408(14) . ?
C02M H02M 0.9500 . ?
C02M C03K 1.375(12) . ?
C02O H02O 0.9500 . ?
C02O C03A 1.375(12) . ?
C02P H02P 0.9500 . ?
C02Q H02Q 0.9500 . ?
C02Q C02Z 1.384(12) . ?
C02R H02R 0.9500 . ?
C02R C03A 1.371(12) . ?
C02T C03W 1.404(14) . ?
C0 C2 1.3900 . ?
C0 C7 1.3900 . ?
C2 H2 0.9500 . ?
C2 C5 1.3900 . ?
C5 H5 0.9500 . ?
C5 C3 1.3900 . ?
C3 H3 0.9500 . ?
C3 C4 1.3900 . ?
C4 H4 0.9500 . ?
C4 C7 1.3900 . ?
C7 H7 0.9500 . ?
C02V H02V 0.9500 . ?
C02V C036 1.382(11) . ?
C02W H02W 0.9500 . ?
C02W C034 1.397(11) . ?
C12 H12 0.9500 . ?
C12 C15 1.3900 . ?
C12 C13 1.3900 . ?
C15 H15 0.9500 . ?
C15 C16 1.3900 . ?
C16 H16 0.9500 . ?
C16 C17 1.3900 . ?
C17 H17 0.9500 . ?
C17 C14 1.3900 . ?
C14 H14 0.9500 . ?
C14 C13 1.3900 . ?
C02Y H02Y 0.9500 . ?
C02Y C03Y 1.365(13) . ?
C02Z H02Z 0.9500 . ?
C030 C03X 1.480(13) . ?
C031 H031 0.9500 . ?
C032 C037 1.396(11) . ?
C033 H033 0.9500 . ?
C036 H036 0.9500 . ?
C037 H037 0.9500 . ?
C038 H038 0.9500 . ?
C039 H039 0.9500 . ?
C03A H03A 0.9500 . ?
C03B H03B 0.9500 . ?
C03B C03I 1.389(13) . ?
C03B C03K 1.401(12) . ?
C03C H03C 0.9500 . ?
C03C C03T 1.341(12) . ?
C03D H03D 0.9500 . ?
C03H H03H 0.9800 . ?
C03H H03J 0.9800 . ?
C03H H03L 0.9800 . ?
C03I H03I 0.9500 . ?
C03K H03K 0.9500 . ?
C03M H03M 0.9500 . ?
C03M C03W 1.412(15) . ?
C03M C03Y 1.384(14) . ?
C03O H03O 0.9500 . ?
C03O C03Z 1.360(16) . ?
C03P C03Q 1.408(14) . ?
C03Q H03Q 0.9500 . ?
C03Q C03V 1.387(14) . ?
C03T H03T 0.9500 . ?
C03V H03V 0.9500 . ?
C03V C03Z 1.382(17) . ?
C03W H03W 0.9500 . ?
C03X H03E 0.9800 . ?
C03X H03F 0.9800 . ?
C03X H03G 0.9800 . ?
C03Y H03Y 0.9500 . ?
C03Z H03Z 0.9500 . ?
C6 C8 1.3900 . ?
C6 C1 1.3900 . ?
C8 H8 0.9500 . ?
C8 C11 1.3900 . ?
C11 H11 0.9500 . ?
C11 C9 1.3900 . ?
C9 H9 0.9500 . ?
C9 C10 1.3900 . ?
C10 H10 0.9500 . ?
C10 C1 1.3900 . ?
C1 H1 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.3900 . ?
C18 C1B 1.3900 . ?
C19 C1A 1.3900 . ?
C1A H1A 0.9500 . ?
C1A C1D 1.3900 . ?
C1D H1D 0.9500 . ?
C1D C1C 1.3900 . ?
C1C H1C 0.9500 . ?
C1C C1B 1.3900 . ?
C1B H1B 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir01 O009 C011 C00Y 169.4(5) . . . . ?
Ir01 O009 C011 C033 -9.6(12) . . . . ?
Ir01 O00B C014 C00V 171.6(5) . . . . ?
Ir01 O00B C014 C033 -10.2(12) . . . . ?
Ir01 N00C C00W N00E 159.1(5) . . . . ?
Ir01 N00C C00W C00N -19.3(8) . . . . ?
Ir01 N00C C017 C00P 36.5(13) . . . . ?
Ir01 N00C C017 C00U -151.2(6) . . . . ?
Ir01 N00G C00L N00F 169.2(5) . . . . ?
Ir01 N00G C00L C00K -13.3(9) . . . . ?
Ir01 N00G C02J C010 19.6(16) . . . . ?
Ir01 N00G C02J C01B -164.3(7) . . . . ?
Ir01 C00Q C024 C034 176.5(7) . . . . ?
Ir01 C019 C01L C01O -176.8(6) . . . . ?
Ir02 O008 C028 O00A 0.6(8) . . . . ?
Ir02 O008 C028 C013 179.0(8) . . . . ?
Ir02 O00A C028 O008 -0.7(8) . . . . ?
Ir02 O00A C028 C013 -179.1(7) . . . . ?
Ir02 N00D C01D C00O 165.4(7) . . . . ?
Ir02 N00D C01D C00S -16.9(15) . . . . ?
Ir02 N00D C020 N00J -169.6(6) . . . . ?
Ir02 N00D C020 C01Z 7.2(10) . . . . ?
Ir02 N00M C01N N00H -173.1(5) . . . . ?
Ir02 N00M C01N C00T 5.5(10) . . . . ?
Ir02 N00M C01X C01V 170.5(7) . . . . ?
Ir02 N00M C01X C023 -10.2(15) . . . . ?
Ir02 C01E C01Z C020 -6.5(10) . . . . ?
Ir02 C01E C01Z C038 173.9(7) . . . . ?
Ir02 C01E C037 C032 -171.6(7) . . . . ?
Cl04 C01O C031 C02K 178.3(6) . . . . ?
Cl05 C025 C02D C026 179.2(7) . . . . ?
S006 C00Y C011 O009 -14.3(10) . . . . ?
S006 C00Y C011 C033 164.7(7) . . . . ?
S006 C00Y C01Y C03C 1.1(10) . . . . ?
Cl07 C032 C037 C01E 179.9(7) . . . . ?
O009 C011 C033 C014 6.1(15) . . . . ?
O00B C014 C033 C011 5.0(15) . . . . ?
N00E C00U C017 N00C -2.1(9) . . . . ?
N00E C00U C017 C00P 170.9(7) . . . . ?
N00E C00U C01G C01F -178.7(8) . . . . ?
N00E C00U C01G C01J 5.3(14) . . . . ?
N00F C01B C01K C029 -176.5(9) . . . . ?
N00F C01B C01K C02M 5.6(16) . . . . ?
N00F C01B C02J N00G -3.1(10) . . . . ?
N00F C01B C02J C010 173.4(8) . . . . ?
N00F C0 C2 C5 178.3(18) . . . . ?
N00F C0 C7 C4 -178(2) . . . . ?
N00F C6 C8 C11 -178(2) . . . . ?
N00F C6 C1 C10 177.7(18) . . . . ?
N00H C20 C1G C23 -177(3) . . . . ?
N00H C20 C1F C24 177(3) . . . . ?
N00H C01V C01X N00M 2.8(10) . . . . ?
N00H C01V C01X C023 -176.5(7) . . . . ?
N00H C01V C03P C01T -171.2(8) . . . . ?
N00H C01V C03P C03Q 4.7(16) . . . . ?
N00H C1E C22 C1H 179(3) . . . . ?
N00J C00O C016 C027 -2.8(17) . . . . ?
N00J C00O C016 C02B -175.9(9) . . . . ?
N00J C00O C01D N00D 3.9(10) . . . . ?
N00J C00O C01D C00S -174.1(8) . . . . ?
N00J C19 C1A C1D 167(2) . . . . ?
C00K C00Q C024 C034 0.4(13) . . . . ?
C00K C01Q C02W C034 -0.6(14) . . . . ?
C00L N00F C01B C01K -178.7(9) . . . . ?
C00L N00F C01B C02J 1.3(10) . . . . ?
C00L N00F C0 C2 76.2(14) . . . . ?
C00L N00F C0 C7 -105.6(14) . . . . ?
C00L N00F C6 C8 84.1(16) . . . . ?
C00L N00F C6 C1 -93.5(13) . . . . ?
C00L N00G C02J C010 -172.3(9) . . . . ?
C00L N00G C02J C01B 3.8(10) . . . . ?
C00L C00K C00Q Ir01 3.1(9) . . . . ?
C00L C00K C00Q C024 179.6(7) . . . . ?
C00L C00K C01Q C02W -179.7(9) . . . . ?
N00M C01X C023 C02T 169.6(9) . . . . ?
N00M C01X C023 C02Y -13.4(15) . . . . ?
C00N C019 C01L C01O 2.5(12) . . . . ?
C00N C02K C031 C01O -0.2(12) . . . . ?
C00O N00J C020 N00D -0.5(10) . . . . ?
C00O N00J C020 C01Z -176.8(9) . . . . ?
C00O N00J C13 C12 -95.6(19) . . . . ?
C00O N00J C13 C14 94.9(16) . . . . ?
C00O N00J C19 C18 -96.0(16) . . . . ?
C00O N00J C19 C1A 96.4(18) . . . . ?
C00O C016 C027 C01P -169.3(9) . . . . ?
C00O C016 C02B C00R 170.7(8) . . . . ?
C00O C016 C02B C02G -10.1(13) . . . . ?
C00P C015 C01F C01G -7.9(12) . . . . ?
C00P C015 C01F C02R 171.4(8) . . . . ?
C00P C015 C02A C03D -0.1(12) . . . . ?
C00P C01I C02E C03D -0.4(13) . . . . ?
C00Q C00K C00L N00F -175.8(8) . . . . ?
C00Q C00K C00L N00G 7.2(11) . . . . ?
C00Q C00K C01Q C02W 2.2(13) . . . . ?
C00Q C024 C034 Cl03 -176.1(7) . . . . ?
C00Q C024 C034 C02W 1.2(14) . . . . ?
C00R C01M C01P C027 1.3(15) . . . . ?
C00R C02B C02G C00S -170.2(9) . . . . ?
C00R C02B C02G C039 11.9(14) . . . . ?
C00S C01S C01U C02F 2.5(13) . . . . ?
C00S C02G C039 C02F 3.7(14) . . . . ?
C00T C026 C02D C025 -0.6(13) . . . . ?
C00U N00E C00W N00C 1.6(9) . . . . ?
C00U N00E C00W C00N 179.7(8) . . . . ?
C00U N00E C02S C00Z 74.8(11) . . . . ?
C00U N00E C02S C012 -106.9(10) . . . . ?
C00U C01G C01J C02O 175.9(8) . . . . ?
C00V C014 C033 C011 -176.8(8) . . . . ?
C00V C02V C036 C022 -0.6(16) . . . . ?
C00W N00C C017 C00P -169.2(8) . . . . ?
C00W N00C C017 C00U 3.0(8) . . . . ?
C00W N00E C00U C017 0.3(9) . . . . ?
C00W N00E C00U C01G -175.0(8) . . . . ?
C00W N00E C02S C00Z -101.9(9) . . . . ?
C00W N00E C02S C012 76.4(10) . . . . ?
C00W C00N C019 Ir01 0.9(9) . . . . ?
C00W C00N C019 C01L -178.4(7) . . . . ?
C00W C00N C02K C031 176.6(7) . . . . ?
C00X C025 C02D C026 1.2(13) . . . . ?
C00Y S006 C03T C03C -1.6(8) . . . . ?
C00Y C011 C033 C014 -172.8(8) . . . . ?
C00Y C01Y C03C C03T -2.3(12) . . . . ?
C00Z C01C C02P C01W 4.0(14) . . . . ?
C010 C01A C02Q C02Z -0.8(14) . . . . ?
C011 C00Y C01Y C03C 176.4(8) . . . . ?
C012 C01W C02P C01C -2.9(13) . . . . ?
C013 C022 C036 C02V 2.4(16) . . . . ?
C014 C00V C01H C013 -178.2(8) . . . . ?
C014 C00V C02V C036 177.8(9) . . . . ?
C015 C00P C017 N00C -179.9(8) . . . . ?
C015 C00P C017 C00U 8.7(11) . . . . ?
C015 C00P C01I C02E 0.2(12) . . . . ?
C015 C01F C01G C00U 3.8(12) . . . . ?
C015 C01F C01G C01J 179.9(8) . . . . ?
C015 C01F C02R C03A -177.9(8) . . . . ?
C015 C02A C03D C02E -0.1(13) . . . . ?
C016 C00O C01D N00D -173.3(8) . . . . ?
C016 C00O C01D C00S 8.7(14) . . . . ?
C016 C02B C02G C00S 10.6(14) . . . . ?
C016 C02B C02G C039 -167.3(9) . . . . ?
C017 N00C C00W N00E -2.9(9) . . . . ?
C017 N00C C00W C00N 178.8(7) . . . . ?
C017 C00P C015 C01F 1.6(12) . . . . ?
C017 C00P C015 C02A -177.1(7) . . . . ?
C017 C00P C01I C02E 177.3(8) . . . . ?
C017 C00U C01G C01F 6.7(11) . . . . ?
C017 C00U C01G C01J -169.3(8) . . . . ?
C20 N00H C01N N00M 176.6(15) . . . . ?
C20 N00H C01N C00T -2(2) . . . . ?
C20 N00H C01V C01X -178.5(16) . . . . ?
C20 N00H C01V C03P -2(2) . . . . ?
C20 C1G C23 C25 0.0 . . . . ?
C1G C20 C1F C24 0.0 . . . . ?
C1G C23 C25 C24 0.0 . . . . ?
C23 C25 C24 C1F 0.0 . . . . ?
C25 C24 C1F C20 0.0 . . . . ?
C1F C20 C1G C23 0.0 . . . . ?
C019 C00N C00W N00C 12.5(10) . . . . ?
C019 C00N C00W N00E -165.4(8) . . . . ?
C019 C00N C02K C031 1.6(12) . . . . ?
C019 C01L C01O Cl04 -179.5(6) . . . . ?
C019 C01L C01O C031 -1.2(13) . . . . ?
C01A C010 C02J N00G 4.3(15) . . . . ?
C01A C010 C02J C01B -171.4(8) . . . . ?
C01A C010 C02N C01R -2.5(12) . . . . ?
C01A C010 C02N C029 177.4(8) . . . . ?
C01A C02Q C02Z C01R 0.8(14) . . . . ?
C01B N00F C00L N00G 1.0(10) . . . . ?
C01B N00F C00L C00K -176.1(9) . . . . ?
C01B N00F C0 C2 -107.6(13) . . . . ?
C01B N00F C0 C7 70.6(19) . . . . ?
C01B N00F C6 C8 -103.8(15) . . . . ?
C01B N00F C6 C1 78.6(15) . . . . ?
C01B C01K C029 C02N 2.7(13) . . . . ?
C01B C01K C029 C03I -178.7(8) . . . . ?
C01B C01K C02M C03K 178.6(9) . . . . ?
C01C C00Z C02S N00E 176.3(7) . . . . ?
C01C C00Z C02S C012 -1.9(13) . . . . ?
C01D N00D C020 N00J 3.0(10) . . . . ?
C01D N00D C020 C01Z 179.8(8) . . . . ?
C01D C00O C016 C027 173.7(9) . . . . ?
C01D C00O C016 C02B 0.6(14) . . . . ?
C01D C00S C01S C01U -179.5(8) . . . . ?
C01D C00S C02G C02B -1.3(13) . . . . ?
C01D C00S C02G C039 176.7(8) . . . . ?
C01E C01Z C020 N00D -0.7(12) . . . . ?
C01E C01Z C020 N00J 175.4(9) . . . . ?
C01E C01Z C038 C02I -1.8(14) . . . . ?
C01F C015 C02A C03D -178.9(8) . . . . ?
C01F C01G C01J C02O 0.1(13) . . . . ?
C01F C02R C03A C02O -4.2(14) . . . . ?
C01G C00U C017 N00C 173.7(7) . . . . ?
C01G C00U C017 C00P -13.3(12) . . . . ?
C01G C01F C02R C03A 1.5(13) . . . . ?
C01G C01J C02O C03A -2.8(14) . . . . ?
C01H C00V C014 O00B -16.6(12) . . . . ?
C01H C00V C014 C033 165.1(8) . . . . ?
C01H C00V C02V C036 -0.7(15) . . . . ?
C01H C013 C022 C036 -2.7(15) . . . . ?
C01H C013 C028 O008 -14.3(14) . . . . ?
C01H C013 C028 O00A 164.1(8) . . . . ?
C01I C00P C015 C01F 178.8(8) . . . . ?
C01I C00P C015 C02A 0.1(12) . . . . ?
C01I C00P C017 N00C 3.0(13) . . . . ?
C01I C00P C017 C00U -168.4(8) . . . . ?
C01I C02E C03D C02A 0.4(14) . . . . ?
C01J C02O C03A C02R 4.8(14) . . . . ?
C01K C01B C02J N00G 176.9(8) . . . . ?
C01K C01B C02J C010 -6.6(14) . . . . ?
C01K C029 C02N C010 -5.7(13) . . . . ?
C01K C029 C02N C01R 174.3(8) . . . . ?
C01K C029 C03I C03B 0.2(14) . . . . ?
C01K C02M C03K C03B -0.3(15) . . . . ?
C01L C01O C031 C02K 0.0(13) . . . . ?
C01M C00R C02B C016 1.7(14) . . . . ?
C01M C00R C02B C02G -177.5(9) . . . . ?
C01M C01P C027 C016 -2.8(15) . . . . ?
C01N N00H C20 C1G 90.4(17) . . . . ?
C01N N00H C20 C1F -86(2) . . . . ?
C01N N00H C01V C01X -1.2(9) . . . . ?
C01N N00H C01V C03P 175.8(9) . . . . ?
C01N N00H C1E C21 -88.5(19) . . . . ?
C01N N00H C1E C22 92(2) . . . . ?
C01N N00M C01X C01V -3.4(10) . . . . ?
C01N N00M C01X C023 175.9(9) . . . . ?
C01N C00T C021 Ir02 -3.8(9) . . . . ?
C01N C00T C021 C00X -179.0(8) . . . . ?
C01N C00T C026 C02D 177.7(8) . . . . ?
C01Q C00K C00L N00F 5.9(15) . . . . ?
C01Q C00K C00L N00G -171.0(8) . . . . ?
C01Q C00K C00Q Ir01 -178.5(6) . . . . ?
C01Q C00K C00Q C024 -2.1(12) . . . . ?
C01Q C02W C034 Cl03 176.3(7) . . . . ?
C01Q C02W C034 C024 -1.1(14) . . . . ?
C01S C00S C01D N00D -9.3(15) . . . . ?
C01S C00S C01D C00O 168.2(9) . . . . ?
C01S C00S C02G C02B -177.8(8) . . . . ?
C01S C00S C02G C039 0.2(13) . . . . ?
C01S C01U C02F C039 1.5(14) . . . . ?
C01T C02T C03W C03M 175.0(9) . . . . ?
C01T C03O C03Z C03V 2.4(17) . . . . ?
C01T C03P C03Q C03V 3.9(14) . . . . ?
C01U C02F C039 C02G -4.6(15) . . . . ?
C01V N00H C20 C1G -92.7(18) . . . . ?
C01V N00H C20 C1F 91(2) . . . . ?
C01V N00H C01N N00M -0.9(10) . . . . ?
C01V N00H C01N C00T -179.1(9) . . . . ?
C01V N00H C1E C21 88.5(19) . . . . ?
C01V N00H C1E C22 -91(2) . . . . ?
C01V C01X C023 C02T -11.3(12) . . . . ?
C01V C01X C023 C02Y 165.8(9) . . . . ?
C01V C03P C03Q C03V -171.9(9) . . . . ?
C01W C012 C02S N00E -175.3(7) . . . . ?
C01W C012 C02S C00Z 3.0(13) . . . . ?
C01X N00M C01N N00H 2.6(10) . . . . ?
C01X N00M C01N C00T -178.9(7) . . . . ?
C01X C01V C03P C01T 5.3(13) . . . . ?
C01X C01V C03P C03Q -178.7(9) . . . . ?
C01X C023 C02T C01T 5.1(13) . . . . ?
C01X C023 C02T C03W -179.4(8) . . . . ?
C01X C023 C02Y C03Y 178.6(8) . . . . ?
C01Y C00Y C011 O009 170.6(8) . . . . ?
C01Y C00Y C011 C033 -10.4(14) . . . . ?
C01Y C03C C03T S006 2.5(11) . . . . ?
C01Z C01E C037 C032 1.9(13) . . . . ?
C020 N00D C01D C00O -4.3(10) . . . . ?
C020 N00D C01D C00S 173.5(9) . . . . ?
C020 N00J C00O C016 174.8(9) . . . . ?
C020 N00J C00O C01D -2.2(10) . . . . ?
C020 N00J C13 C12 83(2) . . . . ?
C020 N00J C13 C14 -86.7(15) . . . . ?
C020 N00J C19 C18 80.5(17) . . . . ?
C020 N00J C19 C1A -87.1(18) . . . . ?
C020 C01Z C038 C02I 178.6(9) . . . . ?
C021 C00T C01N N00H 176.9(9) . . . . ?
C021 C00T C01N N00M -1.2(11) . . . . ?
C021 C00T C026 C02D 0.9(13) . . . . ?
C021 C00X C025 Cl05 179.9(6) . . . . ?
C021 C00X C025 C02D -2.1(12) . . . . ?
C022 C013 C01H C00V 1.4(13) . . . . ?
C022 C013 C028 O008 165.8(9) . . . . ?
C022 C013 C028 O00A -15.8(13) . . . . ?
C023 C02T C03W C03M -0.5(14) . . . . ?
C023 C02Y C03Y C03M 2.4(14) . . . . ?
C025 C00X C021 Ir02 -172.4(6) . . . . ?
C025 C00X C021 C00T 2.3(12) . . . . ?
C026 C00T C01N N00H -0.1(16) . . . . ?
C026 C00T C01N N00M -178.2(8) . . . . ?
C026 C00T C021 Ir02 173.4(6) . . . . ?
C026 C00T C021 C00X -1.8(12) . . . . ?
C027 C016 C02B C00R -3.0(13) . . . . ?
C027 C016 C02B C02G 176.3(9) . . . . ?
C028 C013 C01H C00V -178.5(8) . . . . ?
C028 C013 C022 C036 177.1(9) . . . . ?
C029 C01K C02M C03K 0.8(14) . . . . ?
C02A C015 C01F C01G 170.8(8) . . . . ?
C02A C015 C01F C02R -9.9(13) . . . . ?
C02B C00R C01M C01P -0.8(15) . . . . ?
C02B C016 C027 C01P 3.6(14) . . . . ?
C02B C02G C039 C02F -178.3(9) . . . . ?
C21 C1E C22 C1H 0.0 . . . . ?
C1E N00H C01N N00M 176.6(16) . . . . ?
C1E N00H C01N C00T -2(2) . . . . ?
C1E N00H C01V C01X -178.5(17) . . . . ?
C1E N00H C01V C03P -2(2) . . . . ?
C1E C21 C1I C1J 0.0 . . . . ?
C1E C22 C1H C1J 0.0 . . . . ?
C22 C1H C1J C1I 0.0 . . . . ?
C1H C1J C1I C21 0.0 . . . . ?
C1I C21 C1E N00H -179(3) . . . . ?
C1I C21 C1E C22 0.0 . . . . ?
C02G C00S C01D N00D 174.4(9) . . . . ?
C02G C00S C01D C00O -8.2(13) . . . . ?
C02G C00S C01S C01U -3.3(13) . . . . ?
C02I C032 C037 C01E -1.2(15) . . . . ?
C02J N00G C00L N00F -2.9(9) . . . . ?
C02J N00G C00L C00K 174.7(7) . . . . ?
C02J C010 C01A C02Q 176.4(8) . . . . ?
C02J C010 C02N C01R -177.4(8) . . . . ?
C02J C010 C02N C029 2.5(12) . . . . ?
C02J C01B C01K C029 3.5(13) . . . . ?
C02J C01B C01K C02M -174.4(9) . . . . ?
C02K C00N C00W N00C -162.9(8) . . . . ?
C02K C00N C00W N00E 19.2(14) . . . . ?
C02K C00N C019 Ir01 176.6(6) . . . . ?
C02K C00N C019 C01L -2.7(12) . . . . ?
C02M C01K C029 C02N -179.3(8) . . . . ?
C02M C01K C029 C03I -0.7(13) . . . . ?
C02N C010 C01A C02Q 1.7(13) . . . . ?
C02N C010 C02J N00G 179.1(8) . . . . ?
C02N C010 C02J C01B 3.4(13) . . . . ?
C02N C01R C02Z C02Q -1.6(15) . . . . ?
C02N C029 C03I C03B 178.8(9) . . . . ?
C02R C01F C01G C00U -175.6(7) . . . . ?
C02R C01F C01G C01J 0.6(12) . . . . ?
C02S N00E C00U C017 -176.8(7) . . . . ?
C02S N00E C00U C01G 7.9(14) . . . . ?
C02S N00E C00W N00C 179.0(6) . . . . ?
C02S N00E C00W C00N -3.0(13) . . . . ?
C02S C00Z C01C C02P -1.6(13) . . . . ?
C02S C012 C01W C02P -0.5(12) . . . . ?
C02T C01T C03O C03Z -175.6(10) . . . . ?
C02T C01T C03P C01V -11.4(13) . . . . ?
C02T C01T C03P C03Q 172.5(9) . . . . ?
C02T C023 C02Y C03Y -4.5(14) . . . . ?
C0 N00F C00L N00G 177.9(12) . . . . ?
C0 N00F C00L C00K 0.7(18) . . . . ?
C0 N00F C01B C01K 4.7(19) . . . . ?
C0 N00F C01B C02J -175.3(14) . . . . ?
C0 C2 C5 C3 0.0 . . . . ?
C2 C0 C7 C4 0.0 . . . . ?
C2 C5 C3 C4 0.0 . . . . ?
C5 C3 C4 C7 0.0 . . . . ?
C3 C4 C7 C0 0.0 . . . . ?
C7 C0 C2 C5 0.0 . . . . ?
C02V C00V C014 O00B 165.0(8) . . . . ?
C02V C00V C014 C033 -13.4(13) . . . . ?
C02V C00V C01H C013 0.3(13) . . . . ?
C12 C15 C16 C17 0.0 . . . . ?
C15 C12 C13 N00J -169(3) . . . . ?
C15 C12 C13 C14 0.0 . . . . ?
C15 C16 C17 C14 0.0 . . . . ?
C16 C17 C14 C13 0.0 . . . . ?
C17 C14 C13 N00J 170(2) . . . . ?
C17 C14 C13 C12 0.0 . . . . ?
C13 N00J C00O C016 -7(2) . . . . ?
C13 N00J C00O C01D 176.4(16) . . . . ?
C13 N00J C020 N00D -179.3(14) . . . . ?
C13 N00J C020 C01Z 4.5(19) . . . . ?
C13 C12 C15 C16 0.0 . . . . ?
C02Y C023 C02T C01T -172.0(8) . . . . ?
C02Y C023 C02T C03W 3.5(13) . . . . ?
C02Z C01R C02N C010 2.5(13) . . . . ?
C02Z C01R C02N C029 -177.5(9) . . . . ?
C032 C02I C038 C01Z 2.5(15) . . . . ?
C037 C01E C01Z C020 179.2(8) . . . . ?
C037 C01E C01Z C038 -0.4(13) . . . . ?
C038 C01Z C020 N00D 178.9(9) . . . . ?
C038 C01Z C020 N00J -5.0(16) . . . . ?
C038 C02I C032 Cl07 177.8(8) . . . . ?
C038 C02I C032 C037 -1.0(16) . . . . ?
C03I C029 C02N C010 175.8(9) . . . . ?
C03I C029 C02N C01R -4.3(14) . . . . ?
C03I C03B C03K C02M -0.3(14) . . . . ?
C03K C03B C03I C029 0.3(15) . . . . ?
C03O C01T C02T C023 -177.0(9) . . . . ?
C03O C01T C02T C03W 7.7(15) . . . . ?
C03O C01T C03P C01V 171.8(8) . . . . ?
C03O C01T C03P C03Q -4.3(14) . . . . ?
C03P C01T C02T C023 6.4(14) . . . . ?
C03P C01T C02T C03W -168.9(9) . . . . ?
C03P C01T C03O C03Z 1.2(16) . . . . ?
C03P C01V C01X N00M -174.4(8) . . . . ?
C03P C01V C01X C023 6.2(14) . . . . ?
C03P C03Q C03V C03Z -0.2(15) . . . . ?
C03Q C03V C03Z C03O -2.9(17) . . . . ?
C03T S006 C00Y C011 -175.8(7) . . . . ?
C03T S006 C00Y C01Y 0.2(7) . . . . ?
C03W C03M C03Y C02Y 0.6(15) . . . . ?
C03Y C03M C03W C02T -1.5(15) . . . . ?
C6 N00F C00L N00G 174.4(12) . . . . ?
C6 N00F C00L C00K -2.7(18) . . . . ?
C6 N00F C01B C01K 8.1(18) . . . . ?
C6 N00F C01B C02J -171.9(13) . . . . ?
C6 C8 C11 C9 0.0 . . . . ?
C8 C6 C1 C10 0.0 . . . . ?
C8 C11 C9 C10 0.0 . . . . ?
C11 C9 C10 C1 0.0 . . . . ?
C9 C10 C1 C6 0.0 . . . . ?
C1 C6 C8 C11 0.0 . . . . ?
C18 C19 C1A C1D 0.0 . . . . ?
C19 N00J C00O C016 -8(2) . . . . ?
C19 N00J C00O C01D 174.8(15) . . . . ?
C19 N00J C020 N00D -177.7(14) . . . . ?
C19 N00J C020 C01Z 6.0(19) . . . . ?
C19 C18 C1B C1C 0.0 . . . . ?
C19 C1A C1D C1C 0.0 . . . . ?
C1A C1D C1C C1B 0.0 . . . . ?
C1D C1C C1B C18 0.0 . . . . ?
C1B C18 C19 N00J -168(2) . . . . ?
C1B C18 C19 C1A 0.0 . . . . ?
