#------------------------------------------------------------------------------
#$Date: 2021-06-05 20:40:42 +0200 (Sat 05 de Jun de 2021) $
#$Revision: 266039 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/72/7707217.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_7707217
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         'C130 H92 Ir2 N8 O12 S, 7(C2 H3 N)'
_chemical_formula_sum            'C144 H113 Ir2 N15 O12 S'
_chemical_formula_weight         2661.95
_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   mixed
_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                105.080(3)
_cell_angle_beta                 101.124(3)
_cell_angle_gamma                90.032(4)
_cell_formula_units_Z            2
_cell_length_a                   14.2021(15)
_cell_length_b                   19.393(2)
_cell_length_c                   23.025(2)
_cell_measurement_reflns_used    9699
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      28.20
_cell_measurement_theta_min      2.54
_cell_volume                     5999.5(10)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0541
_diffrn_reflns_av_unetI/netI     0.0500
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            98817
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.870
_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    2.305
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6424
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0666 before and 0.0549 after correction.
The Ratio of minimum to maximum transmission is 0.8615.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_description       block
_exptl_crystal_F_000             2696
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.348
_refine_diff_density_min         -1.867
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1582
_refine_ls_number_reflns         23568
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0168P)²+12.7868P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0648
_refine_ls_wR_factor_ref         0.0693
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18831
_reflns_number_total             23568
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00820j2.cif
_cod_data_source_block           st36h
_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_original_cell_volume        5999.5(11)
_cod_database_code               7707217
_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   0.855
_shelx_estimated_absorpt_t_min   0.724
_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, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C2-C02U
 1.4 with sigma of 0.01
 C2-C04B
 1.35 with sigma of 0.02
 O0-C1 \\sim O0-C0
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C04T) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(S003) = Uanis(S004)
Uanis(C5) = Uanis(C2)
Uanis(O0) = Uanis(C0) = Uanis(C1)
Uanis(S003) = Uanis(C2) = Uanis(C5) = Uanis(S004)
4. Others
 Fixed Sof: S003(0.5) S004(0.5) H04D(0.5) H04E(0.5) H04G(0.5) H04F(0.5)
 C0(0.5) H0A(0.5) H0B(0.5) H0C(0.5) C2(0.5) H2(0.5) C5(0.5) H5(0.5) C1(0.5)
 H1A(0.5) H1B(0.5) H1C(0.5)
 Fixed X: C2(0.14624) C5(0.295469)
 Fixed Y: C2(0.88299) C5(0.91521)
 Fixed Z: C2(0.80014) C5(0.821921)
5.a Aromatic/amide H refined with riding coordinates:
 C00W(H00W), C017(H017), C018(H018), C019(H019), C01A(H01A), C01H(H01H),
 C01J(H01J), C01L(H01L), C01T(H01T), C01V(H01V), C01X(H01X), C022(H022),
 C025(H025), C026(H026), C027(H027), C02A(H02A), C02B(H02B), C02D(H02D),
 C02E(H02E), C02G(H02G), C02J(H02J), C02K(H02K), C02M(H02M), C02N(H02N),
 C02O(H02O), C02Q(H02Q), C02R(H02R), C02T(H02T), C02V(H02V), C02W(H02W),
 C02X(H02X), C02Y(H02Y), C02Z(H02Z), C031(H031), C032(H032), C033(H033),
 C035(H035), C037(H037), C03A(H03A), C03B(H03B), C03C(H03C), C03D(H03D),
 C03E(H03E), C03F(H03F), C03G(H03G), C03H(H03H), C03I(H03I), C03J(H03J),
 C03K(H03K), C03M(H03M), C03N(H03N), C03P(H03Q), C03S(H03X), C03V(H03Y),
 C03X(H03Z), C03Z(H03), C040(H040), C041(H041), C043(H043), C044(H044),
 C049(H049), C04A(H04D), C04A(H04E), C04B(H04G), C04B(H04F), C04E(H04K),
 C04K(H04L), C04P(H04P), C04S(H04S), C2(H2), C5(H5)
5.b Idealised Me refined as rotating group:
 C03O(H03L,H03O,H03P), C03Q(H03R,H03S,H03T), C03R(H03U,H03V,H03W), C03W(H3,H,
 HA), C03Y(H1,HB,HC), C045(H04A,H04B,H04C), C048(H04Z,HD,HE), C04D(H04H,H04I,
 H04J), C04G(H04X,H04Y,HF), C04I(H04,HG,HH), C04O(H04U,H04V,H04W), C04Q(H4,HI,
 HJ), C04R(H04M,H04N,H04O), C04T(H04Q,H04R,H04T), C0(H0A,H0B,H0C)
;
_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 0.42052(2) 0.67917(2) 0.74384(2) 0.01332(4) Uani 1 1 d . . . . .
Ir02 Ir 0.09736(2) 0.26416(2) 0.65196(2) 0.01404(4) Uani 1 1 d . . . . .
S003 S 0.11921(15) 0.88281(11) 0.79669(11) 0.0267(3) Uani 0.5 1 d . . P A 2
S004 S 0.32498(15) 0.91650(11) 0.82206(11) 0.0267(3) Uani 0.5 1 d . . P A 1
O005 O 0.34919(18) 0.77320(13) 0.77936(11) 0.0172(6) Uani 1 1 d . . . . .
O006 O 0.15258(18) 0.38013(13) 0.68852(11) 0.0169(6) Uani 1 1 d . . . . .
O007 O 0.28079(17) 0.62455(13) 0.72459(11) 0.0149(5) Uani 1 1 d . . . . .
O008 O 0.00424(17) 0.35305(13) 0.63748(12) 0.0169(6) Uani 1 1 d . . . . .
O009 O 0.74415(19) 0.82245(14) 0.89920(12) 0.0232(6) Uani 1 1 d . . . . .
O00A O 0.7425(2) 0.91746(15) 0.83908(13) 0.0276(7) Uani 1 1 d . . . . .
O00B O 0.5950(2) 0.50906(16) 0.57567(13) 0.0277(7) Uani 1 1 d . . . . .
O00C O 0.6127(2) 0.39998(15) 0.63788(14) 0.0335(8) Uani 1 1 d . . . . .
O00D O 0.4270(2) 0.12829(16) 0.62053(13) 0.0286(7) Uani 1 1 d . . . . .
O00E O -0.1323(2) 0.04511(16) 0.66493(14) 0.0327(7) Uani 1 1 d . . . . .
N00F N 0.4395(2) 0.62928(16) 0.81530(13) 0.0143(7) Uani 1 1 d . . . . .
N00G N 0.0954(2) 0.26984(16) 0.74256(13) 0.0142(7) Uani 1 1 d . . . . .
O00H O 0.4548(2) 0.10097(16) 0.72701(13) 0.0280(7) Uani 1 1 d . . . . .
N00I N 0.4490(2) 0.52247(16) 0.83438(14) 0.0157(7) Uani 1 1 d . . . . .
N00J N 0.4585(2) 0.80587(16) 0.63179(14) 0.0158(7) Uani 1 1 d . . . . .
N00K N 0.4107(2) 0.72068(16) 0.66939(14) 0.0157(7) Uani 1 1 d . . . . .
O0 O -0.1894(2) 0.00257(17) 0.54714(14) 0.0429(9) Uani 1 1 d D . . . .
N00M N 0.0255(2) 0.17995(17) 0.46369(14) 0.0171(7) Uani 1 1 d . . . . .
N00N N 0.1749(2) 0.25497(16) 0.83139(14) 0.0167(7) Uani 1 1 d . . . . .
N00O N 0.0966(2) 0.24173(16) 0.55800(14) 0.0161(7) Uani 1 1 d . . . . .
C00P C 0.2097(3) 0.2069(2) 0.67149(16) 0.0153(8) Uani 1 1 d . . . . .
C00Q C 0.4987(3) 0.54019(19) 0.73892(16) 0.0145(8) Uani 1 1 d . . . . .
C00R C 0.3833(3) 0.7659(2) 0.58740(17) 0.0163(8) Uani 1 1 d . . . . .
C00S C 0.5448(3) 0.7932(2) 0.73692(17) 0.0166(8) Uani 1 1 d . . . . .
C00T C 0.5402(3) 0.74259(19) 0.77065(16) 0.0155(8) Uani 1 1 d . . . . .
C00U C 0.4731(3) 0.7764(2) 0.68031(17) 0.0169(8) Uani 1 1 d . . . . .
C00V C 0.4637(3) 0.5616(2) 0.79588(16) 0.0153(8) Uani 1 1 d . . . . .
C00W C -0.1056(3) 0.3296(2) 0.72651(17) 0.0191(8) Uani 1 1 d . . . . .
H00W H -0.087166 0.303596 0.689768 0.023 Uiso 1 1 calc R U . . .
C00X C 0.5729(3) 0.4634(2) 0.66195(18) 0.0204(9) Uani 1 1 d . . . . .
C00Y C 0.3376(3) 0.7761(2) 0.52947(17) 0.0166(8) Uani 1 1 d . . . . .
C00Z C 0.5209(3) 0.8614(2) 0.62592(17) 0.0169(8) Uani 1 1 d . . . . .
N010 N 0.6973(3) 0.5702(2) 0.86906(18) 0.0368(10) Uani 1 1 d . . . . .
C011 C -0.0445(3) 0.3347(2) 0.78323(17) 0.0173(8) Uani 1 1 d . . . . .
C012 C 0.2271(3) 0.6711(2) 0.52081(17) 0.0170(8) Uani 1 1 d . . . . .
C013 C 0.4875(3) 0.5937(2) 0.70686(17) 0.0154(8) Uani 1 1 d . . . . .
C014 C 0.0972(3) 0.2963(2) 0.84436(17) 0.0170(8) Uani 1 1 d . . . . .
C015 C 0.0959(3) 0.2263(2) 0.45732(17) 0.0184(8) Uani 1 1 d . . . . .
C016 C 0.2320(3) 0.1997(2) 0.73153(17) 0.0169(8) Uani 1 1 d . . . . .
C017 C 0.2101(3) 0.7371(2) 0.43992(18) 0.0204(9) Uani 1 1 d . . . . .
H017 H 0.156561 0.705682 0.417267 0.025 Uiso 1 1 calc R U . . .
C018 C 0.1296(3) 0.5282(2) 0.69612(16) 0.0156(8) Uani 1 1 d . . . . .
H018 H 0.193222 0.513413 0.705593 0.019 Uiso 1 1 calc R U . . .
C019 C 0.3651(3) 0.8299(2) 0.50400(18) 0.0211(9) Uani 1 1 d . . . . .
H019 H 0.418250 0.862138 0.525777 0.025 Uiso 1 1 calc R U . . .
C01A C 0.5244(3) 0.5796(2) 0.65295(17) 0.0185(8) Uani 1 1 d . . . . .
H01A H 0.520493 0.615002 0.630901 0.022 Uiso 1 1 calc R U . . .
C01B C 0.3355(3) 0.6078(2) 0.96827(17) 0.0167(8) Uani 1 1 d . . . . .
C01C C 0.2028(3) 0.2840(2) 0.41186(18) 0.0197(9) Uani 1 1 d . . . . .
C01D C 0.5661(3) 0.5165(2) 0.63058(17) 0.0199(9) Uani 1 1 d . . . . .
C01E C 0.2570(3) 0.7285(2) 0.49651(17) 0.0174(8) Uani 1 1 d . . . . .
C01F C -0.0191(3) 0.1516(2) 0.55748(18) 0.0182(8) Uani 1 1 d . . . . .
C01G C 0.1394(3) 0.2638(2) 0.51622(17) 0.0176(8) Uani 1 1 d . . . . .
C01H C 0.5410(3) 0.4760(2) 0.71651(17) 0.0176(8) Uani 1 1 d . . . . .
H01H H 0.547857 0.441010 0.739029 0.021 Uiso 1 1 calc R U . . .
C01I C 0.1142(3) 0.6005(2) 0.70365(17) 0.0165(8) Uani 1 1 d . . . . .
C01J C 0.4973(3) 0.9316(2) 0.64158(18) 0.0204(9) Uani 1 1 d . . . . .
H01J H 0.439201 0.944058 0.655497 0.025 Uiso 1 1 calc R U . . .
C01K C -0.0746(3) 0.3679(2) 0.83859(18) 0.0199(9) Uani 1 1 d . . . . .
C01L C 0.2357(3) 0.2919(2) 0.35956(19) 0.0259(10) Uani 1 1 d . . . . .
H01L H 0.287110 0.325756 0.364755 0.031 Uiso 1 1 calc R U . . .
C01M C 0.0468(3) 0.3022(2) 0.78848(17) 0.0166(8) Uani 1 1 d . . . . .
C01N C 0.0710(3) 0.3305(2) 0.90171(17) 0.0189(8) Uani 1 1 d . . . . .
C01O C 0.0288(3) 0.1902(2) 0.52535(17) 0.0165(8) Uani 1 1 d . . . . .
C01P C 0.2806(3) 0.6589(2) 0.57534(17) 0.0166(8) Uani 1 1 d . . . . .
C01Q C 0.0536(3) 0.4773(2) 0.67503(16) 0.0159(8) Uani 1 1 d . . . . .
C01R C 0.4612(3) 0.4467(2) 0.82196(17) 0.0172(8) Uani 1 1 d . . . . .
C01S C -0.0921(3) 0.0832(2) 0.63268(19) 0.0234(9) Uani 1 1 d . . . . .
C01T C 0.2606(3) 0.5967(2) 0.59223(17) 0.0191(8) Uani 1 1 d . . . . .
H01T H 0.299908 0.586800 0.627165 0.023 Uiso 1 1 calc R U . . .
C01U C 0.4136(3) 0.5674(2) 0.88215(16) 0.0147(8) Uani 1 1 d . . . . .
C01V C 0.2650(3) 0.3544(2) 0.58526(18) 0.0213(9) Uani 1 1 d . . . . .
H01V H 0.246560 0.345759 0.620384 0.026 Uiso 1 1 calc R U . . .
C01W C -0.0141(3) 0.3686(2) 0.89783(18) 0.0200(9) Uani 1 1 d . . . . .
C01X C 0.0979(3) 0.3678(2) 1.01303(19) 0.0255(9) Uani 1 1 d . . . . .
H01X H 0.135173 0.367119 1.051859 0.031 Uiso 1 1 calc R U . . .
C01Y C 0.3727(3) 0.1361(2) 0.71202(18) 0.0203(9) Uani 1 1 d . . . . .
C01Z C 0.0712(3) 0.4000(2) 0.66684(16) 0.0156(8) Uani 1 1 d . . . . .
C020 C 0.2180(3) 0.3151(2) 0.52642(18) 0.0200(9) Uani 1 1 d . . . . .
C021 C -0.0491(3) 0.1373(2) 0.41580(17) 0.0195(9) Uani 1 1 d . . . . .
C022 C 0.3118(3) 0.1621(2) 0.75101(18) 0.0191(8) Uani 1 1 d . . . . .
H022 H 0.323203 0.154831 0.790975 0.023 Uiso 1 1 calc R U . . .
C023 C 0.3432(3) 0.6806(2) 0.96182(17) 0.0169(8) Uani 1 1 d . . . . .
C024 C 0.2002(3) 0.6531(2) 0.72568(17) 0.0164(8) Uani 1 1 d . . . . .
C025 C 0.1260(3) 0.3311(2) 0.96001(17) 0.0211(9) Uani 1 1 d . . . . .
H025 H 0.183293 0.305814 0.962597 0.025 Uiso 1 1 calc R U . . .
C026 C 0.1867(3) 0.7263(2) 0.74579(18) 0.0200(9) Uani 1 1 d . . . . .
H026 H 0.122285 0.740565 0.741031 0.024 Uiso 1 1 calc R U . . .
C027 C -0.1641(3) 0.3994(2) 0.8339(2) 0.0281(10) Uani 1 1 d . . . . .
H027 H -0.185743 0.422838 0.870253 0.034 Uiso 1 1 calc R U . . .
C028 C 0.6764(3) 0.8090(2) 0.84567(17) 0.0190(8) Uani 1 1 d . . . . .
C029 C 0.2595(3) 0.7803(2) 0.77230(17) 0.0181(8) Uani 1 1 d . . . . .
C02A C 0.3161(3) 0.8366(2) 0.44819(19) 0.0247(9) Uani 1 1 d . . . . .
H02A H 0.335218 0.873256 0.431728 0.030 Uiso 1 1 calc R U . . .
C02B C -0.0390(3) 0.4056(2) 0.95378(18) 0.0239(9) Uani 1 1 d . . . . .
H02B H -0.095730 0.431588 0.952504 0.029 Uiso 1 1 calc R U . . .
C02C C 0.1261(3) 0.2332(2) 0.40289(17) 0.0184(8) Uani 1 1 d . . . . .
C02D C 0.1465(3) 0.6240(2) 0.48907(18) 0.0229(9) Uani 1 1 d . . . . .
H02D H 0.106372 0.633188 0.454094 0.027 Uiso 1 1 calc R U . . .
C02E C -0.0404(3) 0.4985(2) 0.66093(17) 0.0187(8) Uani 1 1 d . . . . .
H02E H -0.092882 0.463941 0.646701 0.022 Uiso 1 1 calc R U . . .
C02F C 0.0118(3) 0.1760(2) 0.62164(17) 0.0170(8) Uani 1 1 d . . . . .
C02G C 0.2386(3) 0.7894(2) 0.41606(18) 0.0224(9) Uani 1 1 d . . . . .
H02G H 0.205285 0.793448 0.377247 0.027 Uiso 1 1 calc R U . . .
C02H C 0.3554(3) 0.7121(2) 0.61039(16) 0.0151(8) Uani 1 1 d . . . . .
C02I C 0.3572(3) 0.1492(2) 0.65379(17) 0.0187(8) Uani 1 1 d . . . . .
C02J C 0.1950(3) 0.2518(2) 0.30147(19) 0.0264(10) Uani 1 1 d . . . . .
H02J H 0.217722 0.258483 0.267025 0.032 Uiso 1 1 calc R U . . .
C02K C 0.0856(3) 0.1927(2) 0.34245(18) 0.0248(9) Uani 1 1 d . . . . .
H02K H 0.033501 0.159033 0.336030 0.030 Uiso 1 1 calc R U . . .
C02L C 0.4092(3) 0.6336(2) 0.86998(17) 0.0166(8) Uani 1 1 d . . . . .
C02M C 0.6107(3) 0.8526(2) 0.75821(18) 0.0188(8) Uani 1 1 d . . . . .
H02M H 0.610505 0.886915 0.735297 0.023 Uiso 1 1 calc R U . . .
C02N C 0.2808(3) 0.5228(2) 1.01752(18) 0.0246(9) Uani 1 1 d . . . . .
H02N H 0.243955 0.512337 1.044824 0.030 Uiso 1 1 calc R U . . .
C02O C 0.5596(3) 0.9842(2) 0.63672(19) 0.0243(9) Uani 1 1 d . . . . .
H02O H 0.544262 1.032932 0.647248 0.029 Uiso 1 1 calc R U . . .
C02P C 0.2540(3) 0.2391(2) 0.87489(17) 0.0206(9) Uani 1 1 d . . . . .
C02Q C 0.6676(3) 0.8948(2) 0.60113(19) 0.0249(9) Uani 1 1 d . . . . .
H02Q H 0.726219 0.882441 0.587904 0.030 Uiso 1 1 calc R U . . .
C02R C 0.2848(3) 0.5908(2) 1.01047(18) 0.0228(9) Uani 1 1 d . . . . .
H02R H 0.252871 0.627206 1.034394 0.027 Uiso 1 1 calc R U . . .
C02S C 0.6756(3) 0.8607(2) 0.81272(18) 0.0199(9) Uani 1 1 d . . . . .
C02T C 0.4930(3) 0.3034(2) 0.7900(2) 0.0259(10) Uani 1 1 d . . . . .
H02T H 0.504372 0.253834 0.778555 0.031 Uiso 1 1 calc R U . . .
C02U C 0.2347(3) 0.8549(2) 0.79574(18) 0.0218(9) Uani 1 1 d D . . . .
C02V C 0.6051(3) 0.8421(2) 0.60509(18) 0.0225(9) Uani 1 1 d . . . . .
H02V H 0.619716 0.793180 0.593664 0.027 Uiso 1 1 calc R U . . .
C02W C 0.3270(3) 0.8081(2) 0.99966(19) 0.0284(10) Uani 1 1 d . . . . .
H02W H 0.310202 0.846984 1.029908 0.034 Uiso 1 1 calc R U . . .
C02X C 0.0153(3) 0.4056(2) 1.00975(18) 0.0267(10) Uani 1 1 d . . . . .
H02X H -0.003704 0.431523 1.046338 0.032 Uiso 1 1 calc R U . . .
C02Y C 0.1254(3) 0.5652(2) 0.50807(18) 0.0269(10) Uani 1 1 d . . . . .
H02Y H 0.070195 0.534828 0.486676 0.032 Uiso 1 1 calc R U . . .
C02Z C -0.2205(3) 0.3970(2) 0.77775(19) 0.0280(10) Uani 1 1 d . . . . .
H02Z H -0.280042 0.419471 0.775870 0.034 Uiso 1 1 calc R U . . .
N030 N 0.9878(3) 0.5467(3) 0.8309(2) 0.0482(11) Uani 1 1 d . . . . .
C031 C 0.3368(3) 0.4050(2) 0.59280(19) 0.0296(10) Uani 1 1 d . . . . .
H031 H 0.365477 0.433000 0.632743 0.036 Uiso 1 1 calc R U . . .
C032 C 0.2749(3) 0.1816(2) 0.63343(17) 0.0174(8) Uani 1 1 d . . . . .
H032 H 0.262471 0.186606 0.592736 0.021 Uiso 1 1 calc R U . . .
C033 C -0.1919(3) 0.3619(2) 0.72339(19) 0.0248(9) Uani 1 1 d . . . . .
H033 H -0.231601 0.360376 0.684749 0.030 Uiso 1 1 calc R U . . .
C034 C 0.1704(3) 0.2393(2) 0.76932(17) 0.0161(8) Uani 1 1 d . . . . .
C035 C -0.1309(3) 0.1695(2) 0.39538(18) 0.0232(9) Uani 1 1 d . . . . .
H035 H -0.136849 0.219389 0.410862 0.028 Uiso 1 1 calc R U . . .
C036 C 0.3783(3) 0.5511(2) 0.93172(17) 0.0171(8) Uani 1 1 d . . . . .
C037 C 0.6095(3) 0.7512(2) 0.82466(16) 0.0161(8) Uani 1 1 d . . . . .
H037 H 0.610875 0.716749 0.847476 0.019 Uiso 1 1 calc R U . . .
N038 N 0.9437(3) 0.7432(3) 0.8404(2) 0.0553(13) Uani 1 1 d . . . . .
C039 C 0.2485(3) 0.3249(2) 0.47391(19) 0.0226(9) Uani 1 1 d . . . . .
C03A C 0.3933(3) 0.4004(2) 0.77721(17) 0.0178(8) Uani 1 1 d . . . . .
H03A H 0.336299 0.417844 0.758092 0.021 Uiso 1 1 calc R U . . .
C03B C 0.0203(3) 0.6210(2) 0.68932(19) 0.0229(9) Uani 1 1 d . . . . .
H03B H 0.008441 0.670141 0.694222 0.028 Uiso 1 1 calc R U . . .
C03C C 0.1843(3) 0.5497(2) 0.55846(18) 0.0235(9) Uani 1 1 d . . . . .
H03C H 0.172155 0.507204 0.569558 0.028 Uiso 1 1 calc R U . . .
C03D C -0.0257(3) 0.1401(2) 0.65827(18) 0.0201(9) Uani 1 1 d . . . . .
H03D H -0.004924 0.155160 0.701604 0.024 Uiso 1 1 calc R U . . .
C03E C -0.0874(3) 0.0939(2) 0.53116(18) 0.0219(9) Uani 1 1 d . . . . .
H03E H -0.108492 0.078353 0.487867 0.026 Uiso 1 1 calc R U . . .
C03F C 0.4105(3) 0.3284(2) 0.76118(19) 0.0257(9) Uani 1 1 d . . . . .
H03F H 0.365434 0.295891 0.730284 0.031 Uiso 1 1 calc R U . . .
C03G C 0.5440(3) 0.4223(2) 0.85113(18) 0.0201(9) Uani 1 1 d . . . . .
H03G H 0.589570 0.454844 0.881555 0.024 Uiso 1 1 calc R U . . .
C03H C 0.6443(3) 0.9654(2) 0.61651(19) 0.0269(10) Uani 1 1 d . . . . .
H03H H 0.686681 1.001559 0.613232 0.032 Uiso 1 1 calc R U . . .
C03I C -0.2043(3) 0.1278(2) 0.35190(19) 0.0292(10) Uani 1 1 d . . . . .
H03I H -0.260749 0.149317 0.337062 0.035 Uiso 1 1 calc R U . . .
C03J C -0.0560(3) 0.5702(2) 0.6680(2) 0.0255(10) Uani 1 1 d . . . . .
H03J H -0.119520 0.584969 0.658094 0.031 Uiso 1 1 calc R U . . .
C03K C 0.5596(3) 0.3502(2) 0.83554(19) 0.0252(9) Uani 1 1 d . . . . .
H03K H 0.615403 0.332603 0.855770 0.030 Uiso 1 1 calc R U . . .
C03L C 0.3805(3) 0.6939(2) 0.91216(17) 0.0176(8) Uani 1 1 d . . . . .
C03M C 0.3765(3) 0.4830(2) 0.94237(18) 0.0225(9) Uani 1 1 d . . . . .
H03M H 0.408452 0.445712 0.919344 0.027 Uiso 1 1 calc R U . . .
C03N C -0.0388(3) 0.0652(2) 0.39303(18) 0.0246(9) Uani 1 1 d . . . . .
H03N H 0.018750 0.044024 0.406683 0.029 Uiso 1 1 calc R U . . .
C03O C 0.4692(3) 0.0834(3) 0.7845(2) 0.0343(11) Uani 1 1 d . . . . .
H03L H 0.412459 0.055848 0.786339 0.051 Uiso 1 1 calc R U . . .
H03O H 0.479094 0.127458 0.817986 0.051 Uiso 1 1 calc R U . . .
H03P H 0.525749 0.054819 0.788516 0.051 Uiso 1 1 calc R U . . .
C03P C 0.3181(3) 0.7400(2) 1.00548(18) 0.0233(9) Uani 1 1 d . . . . .
H03Q H 0.294751 0.732545 1.039460 0.028 Uiso 1 1 calc R U . . .
C03Q C 0.7651(3) 0.7643(2) 0.9256(2) 0.0327(11) Uani 1 1 d . . . . .
H03R H 0.782431 0.723619 0.894903 0.049 Uiso 1 1 calc R U . . .
H03S H 0.708410 0.750589 0.939306 0.049 Uiso 1 1 calc R U . . .
H03T H 0.818856 0.778670 0.960759 0.049 Uiso 1 1 calc R U . . .
C03R C 0.4270(3) 0.1568(3) 0.5689(2) 0.0383(12) Uani 1 1 d . . . . .
H03U H 0.370203 0.137242 0.536968 0.057 Uiso 1 1 calc R U . . .
H03V H 0.485182 0.143544 0.552573 0.057 Uiso 1 1 calc R U . . .
H03W H 0.425546 0.209002 0.581920 0.057 Uiso 1 1 calc R U . . .
C03S C 0.3299(3) 0.4693(2) 0.98519(18) 0.0242(9) Uani 1 1 d . . . . .
H03X H 0.331186 0.423370 0.992706 0.029 Uiso 1 1 calc R U . . .
C03T C -0.1235(3) 0.0600(2) 0.5683(2) 0.0255(10) Uani 1 1 d . . . . .
C03U C 0.7248(3) 0.5788(2) 0.8278(2) 0.0290(10) Uani 1 1 d . . . . .
C03V C 0.3900(3) 0.7650(2) 0.90834(17) 0.0203(9) Uani 1 1 d . . . . .
H03Y H 0.417521 0.773966 0.876364 0.024 Uiso 1 1 calc R U . . .
C03W C 1.1498(3) 0.4850(3) 0.8380(2) 0.0400(12) Uani 1 1 d . . . . .
H3 H 1.147792 0.444606 0.801736 0.060 Uiso 1 1 calc R U . . .
H H 1.162053 0.467705 0.874985 0.060 Uiso 1 1 calc R U . . .
HA H 1.201251 0.519888 0.840341 0.060 Uiso 1 1 calc R U . . .
C03X C 0.1203(3) 0.2014(2) 0.29311(19) 0.0285(10) Uani 1 1 d . . . . .
H03Z H 0.093301 0.172880 0.253010 0.034 Uiso 1 1 calc R U . . .
C03Y C 0.7604(3) 0.5895(3) 0.7754(2) 0.0374(12) Uani 1 1 d . . . . .
H1 H 0.706446 0.597869 0.744843 0.056 Uiso 1 1 calc R U . . .
HB H 0.792290 0.546806 0.757130 0.056 Uiso 1 1 calc R U . . .
HC H 0.806327 0.630943 0.789023 0.056 Uiso 1 1 calc R U . . .
C03Z C 0.3678(3) 0.4151(3) 0.5413(2) 0.0392(12) Uani 1 1 d . . . . .
H03 H 0.418514 0.449403 0.546345 0.047 Uiso 1 1 calc R U . . .
C040 C 0.2457(3) 0.1813(2) 0.89762(19) 0.0324(11) Uani 1 1 d . . . . .
H040 H 0.188429 0.151461 0.886119 0.039 Uiso 1 1 calc R U . . .
C041 C 0.3249(3) 0.3756(2) 0.4838(2) 0.0323(11) Uani 1 1 d . . . . .
H041 H 0.347409 0.382661 0.449391 0.039 Uiso 1 1 calc R U . . .
C042 C 1.0584(4) 0.5186(3) 0.8333(2) 0.0343(11) Uani 1 1 d . . . . .
C043 C 0.3363(3) 0.2833(3) 0.89149(19) 0.0311(11) Uani 1 1 d . . . . .
H043 H 0.339553 0.322928 0.874685 0.037 Uiso 1 1 calc R U . . .
C044 C -0.1963(3) 0.0552(2) 0.32995(19) 0.0309(10) Uani 1 1 d . . . . .
H044 H -0.247784 0.026792 0.301047 0.037 Uiso 1 1 calc R U . . .
C045 C -0.0928(4) 0.0608(3) 0.7295(2) 0.0429(13) Uani 1 1 d . . . . .
H04A H -0.023722 0.053516 0.735828 0.064 Uiso 1 1 calc R U . . .
H04B H -0.124441 0.028935 0.747540 0.064 Uiso 1 1 calc R U . . .
H04C H -0.103456 0.110590 0.749223 0.064 Uiso 1 1 calc R U . . .
C046 C 1.0189(4) 0.7280(3) 0.8593(2) 0.0407(12) Uani 1 1 d . . . . .
C047 C -0.0351(4) 0.1507(3) 0.9052(3) 0.0427(13) Uani 1 1 d . . . . .
C048 C -0.3205(4) 0.1769(3) 0.7182(2) 0.0463(13) Uani 1 1 d . . . . .
H04Z H -0.279142 0.141549 0.698612 0.069 Uiso 1 1 calc R U . . .
HD H -0.306821 0.223363 0.711333 0.069 Uiso 1 1 calc R U . . .
HE H -0.388027 0.161544 0.700467 0.069 Uiso 1 1 calc R U . . .
C049 C -0.1133(3) 0.0237(2) 0.34996(19) 0.0311(10) Uani 1 1 d . . . . .
H049 H -0.107259 -0.026118 0.334280 0.037 Uiso 1 1 calc R U . . .
C04A C 0.2540(3) 0.9807(2) 0.8397(2) 0.0308(10) Uani 1 1 d . . . . .
H04D H 0.279119 1.028514 0.858109 0.037 Uiso 0.5 1 calc R U P A 1
H04E H 0.286150 1.026608 0.856625 0.037 Uiso 0.5 1 calc R U P A 2
C04B C 0.1589(4) 0.9651(3) 0.8278(2) 0.0404(12) Uani 1 1 d D . . . .
H04G H 0.115570 1.001657 0.837468 0.048 Uiso 0.5 1 calc R U P A 2
H04F H 0.109665 0.997536 0.834864 0.048 Uiso 0.5 1 calc R U P A 1
N04C N 1.1144(4) 0.9172(3) 0.9816(2) 0.0673(15) Uani 1 1 d . . . . .
C04D C 0.7399(4) 0.9723(3) 0.8081(2) 0.0475(15) Uani 1 1 d . . . . .
H04H H 0.753602 0.952393 0.767059 0.071 Uiso 1 1 calc R U . . .
H04I H 0.788290 1.010536 0.831474 0.071 Uiso 1 1 calc R U . . .
H04J H 0.676021 0.991805 0.804379 0.071 Uiso 1 1 calc R U . . .
C04E C 0.3607(3) 0.8216(2) 0.94947(19) 0.0260(10) Uani 1 1 d . . . . .
H04K H 0.362970 0.868601 0.944381 0.031 Uiso 1 1 calc R U . . .
C04F C 0.5672(4) 1.0063(3) 0.9363(2) 0.0450(13) Uani 1 1 d . . . . .
C04G C -0.0833(4) 0.2056(3) 0.9427(3) 0.0491(14) Uani 1 1 d . . . . .
H04X H -0.131328 0.225933 0.916106 0.074 Uiso 1 1 calc R U . . .
H04Y H -0.036051 0.243398 0.968577 0.074 Uiso 1 1 calc R U . . .
HF H -0.115101 0.184657 0.968760 0.074 Uiso 1 1 calc R U . . .
N04H N 0.5006(4) 1.0258(3) 0.9111(3) 0.0732(16) Uani 1 1 d . . . . .
C04I C 0.9516(4) 0.9264(3) 0.9099(3) 0.0496(14) Uani 1 1 d . . . . .
H04 H 0.957883 0.964476 0.889787 0.074 Uiso 1 1 calc R U . . .
HG H 0.901731 0.937687 0.934510 0.074 Uiso 1 1 calc R U . . .
HH H 0.933768 0.880881 0.878708 0.074 Uiso 1 1 calc R U . . .
C04J C 1.0428(4) 0.9209(3) 0.9496(3) 0.0475(13) Uani 1 1 d . . . . .
C04K C 0.3270(4) 0.1680(3) 0.9393(2) 0.0494(15) Uani 1 1 d . . . . .
H04L H 0.325251 0.128662 0.956553 0.059 Uiso 1 1 calc R U . . .
N04L N 0.0015(4) 0.1070(3) 0.8760(2) 0.0666(15) Uani 1 1 d . . . . .
N04M N -0.2900(4) 0.1890(4) 0.8345(3) 0.091(2) Uani 1 1 d . . . . .
C04N C -0.3021(4) 0.1832(3) 0.7835(3) 0.0513(15) Uani 1 1 d . . . . .
C04O C 1.1143(3) 0.7100(3) 0.8834(2) 0.0478(14) Uani 1 1 d . . . . .
H04U H 1.141350 0.680104 0.849927 0.072 Uiso 1 1 calc R U . . .
H04V H 1.111385 0.683833 0.914163 0.072 Uiso 1 1 calc R U . . .
H04W H 1.155046 0.753974 0.902478 0.072 Uiso 1 1 calc R U . . .
C04P C 0.4131(4) 0.2699(3) 0.9323(2) 0.0493(15) Uani 1 1 d . . . . .
H04P H 0.469378 0.300931 0.944811 0.059 Uiso 1 1 calc R U . . .
C04Q C 0.6545(5) 0.9835(3) 0.9702(3) 0.0578(16) Uani 1 1 d . . . . .
H4 H 0.667944 0.935309 0.948083 0.087 Uiso 1 1 calc R U . . .
HI H 0.645138 0.983250 1.011215 0.087 Uiso 1 1 calc R U . . .
HJ H 0.708674 1.016762 0.973950 0.087 Uiso 1 1 calc R U . . .
C04R C 0.5661(4) 0.3369(3) 0.6371(4) 0.073(2) Uani 1 1 d . . . . .
H04M H 0.581134 0.298031 0.603988 0.110 Uiso 1 1 calc R U . . .
H04N H 0.496602 0.342438 0.630328 0.110 Uiso 1 1 calc R U . . .
H04O H 0.587731 0.325726 0.676548 0.110 Uiso 1 1 calc R U . . .
C04S C 0.4087(4) 0.2129(3) 0.9545(2) 0.0543(16) Uani 1 1 d . . . . .
H04S H 0.463351 0.202947 0.981462 0.065 Uiso 1 1 calc R U . . .
C04T C 0.6749(5) 0.4703(4) 0.5637(3) 0.086(3) Uani 1 1 d . U . . .
H04Q H 0.653944 0.420713 0.541411 0.129 Uiso 1 1 calc R U . . .
H04R H 0.718305 0.471120 0.602592 0.129 Uiso 1 1 calc R U . . .
H04T H 0.708539 0.491739 0.538835 0.129 Uiso 1 1 calc R U . . .
C0 C -0.1953(9) -0.0368(6) 0.4843(4) 0.0429(9) Uani 0.5 1 d D . P B 2
H0A H -0.231292 -0.010179 0.457220 0.064 Uiso 0.5 1 calc R U P B 2
H0B H -0.228200 -0.083577 0.476892 0.064 Uiso 0.5 1 calc R U P B 2
H0C H -0.130346 -0.043354 0.475883 0.064 Uiso 0.5 1 calc R U P B 2
C2 C 0.146240 0.882990 0.800140 0.0267(3) Uani 0.5 1 d D . P A 1
H2 H 0.086547 0.856015 0.788018 0.032 Uiso 0.5 1 calc R U P A 1
C5 C 0.295469 0.915210 0.821921 0.0267(3) Uani 0.5 1 d . . P A 2
H5 H 0.363256 0.912253 0.827653 0.032 Uiso 0.5 1 calc R U P A 2
C1 C -0.2344(9) -0.0111(7) 0.4808(4) 0.0429(9) Uani 0.5 1 d D . P B 1
H1A H -0.168(8) -0.031(6) 0.459(5) 0.064 Uiso 0.5 1 d . U P C 1
H1B H -0.249(8) 0.023(6) 0.469(5) 0.064 Uiso 0.5 1 d . U P D 1
H1C H -0.274(8) -0.046(6) 0.477(5) 0.064 Uiso 0.5 1 d . U P E 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O005 Ir01 O007 85.28(9) . . ?
N00F Ir01 O005 102.77(11) . . ?
N00F Ir01 O007 80.40(10) . . ?
N00K Ir01 O005 82.98(11) . . ?
N00K Ir01 O007 101.18(11) . . ?
N00K Ir01 N00F 174.18(12) . . ?
C00T Ir01 O005 85.64(12) . . ?
C00T Ir01 O007 170.55(12) . . ?
C00T Ir01 N00F 99.07(13) . . ?
C00T Ir01 N00K 80.30(14) . . ?
C013 Ir01 O005 176.87(13) . . ?
C013 Ir01 O007 95.68(12) . . ?
C013 Ir01 N00F 80.33(13) . . ?
C013 Ir01 N00K 93.91(14) . . ?
C013 Ir01 C00T 93.53(15) . . ?
O006 Ir02 C01Z 29.18(10) . . ?
O008 Ir02 O006 58.45(9) . . ?
O008 Ir02 C01Z 29.27(10) . . ?
N00G Ir02 O006 84.78(11) . . ?
N00G Ir02 O008 100.82(10) . . ?
N00G Ir02 N00O 171.35(12) . . ?
N00G Ir02 C01Z 92.91(11) . . ?
N00O Ir02 O006 103.64(11) . . ?
N00O Ir02 O008 85.49(11) . . ?
N00O Ir02 C01Z 95.43(11) . . ?
C00P Ir02 O006 105.60(12) . . ?
C00P Ir02 O008 163.62(12) . . ?
C00P Ir02 N00G 79.91(13) . . ?
C00P Ir02 N00O 95.71(13) . . ?
C00P Ir02 C01Z 134.71(13) . . ?
C02F Ir02 O006 162.84(12) . . ?
C02F Ir02 O008 105.75(12) . . ?
C02F Ir02 N00G 92.47(14) . . ?
C02F Ir02 N00O 80.05(14) . . ?
C02F Ir02 C00P 90.52(15) . . ?
C02F Ir02 C01Z 134.66(13) . . ?
C04B S003 C02U 91.5(2) . . ?
C04A S004 C02U 92.9(2) . . ?
C029 O005 Ir01 127.0(2) . . ?
C01Z O006 Ir02 90.3(2) . . ?
C024 O007 Ir01 127.0(2) . . ?
C01Z O008 Ir02 91.9(2) . . ?
C028 O009 C03Q 116.8(3) . . ?
C02S O00A C04D 116.3(3) . . ?
C01D O00B C04T 120.2(4) . . ?
C00X O00C C04R 117.7(4) . . ?
C02I O00D C03R 117.2(3) . . ?
C01S O00E C045 116.3(3) . . ?
C00V N00F Ir01 110.7(2) . . ?
C00V N00F C02L 105.6(3) . . ?
C02L N00F Ir01 140.0(3) . . ?
C01M N00G Ir02 140.4(2) . . ?
C034 N00G Ir02 112.6(2) . . ?
C034 N00G C01M 106.5(3) . . ?
C01Y O00H C03O 116.5(3) . . ?
C00V N00I C01R 123.2(3) . . ?
C00V N00I C01U 107.5(3) . . ?
C01U N00I C01R 129.1(3) . . ?
C00R N00J C00Z 127.8(3) . . ?
C00U N00J C00R 107.6(3) . . ?
C00U N00J C00Z 124.0(3) . . ?
C00U N00K Ir01 112.3(2) . . ?
C00U N00K C02H 107.2(3) . . ?
C02H N00K Ir01 140.4(2) . . ?
C03T O0 C0 115.3(5) . . ?
C03T O0 C1 113.7(5) . . ?
C015 N00M C021 127.5(3) . . ?
C01O N00M C015 107.6(3) . . ?
C01O N00M C021 124.2(3) . . ?
C014 N00N C02P 127.3(3) . . ?
C034 N00N C014 107.6(3) . . ?
C034 N00N C02P 124.6(3) . . ?
C01G N00O Ir02 141.7(3) . . ?
C01O N00O Ir02 111.2(2) . . ?
C01O N00O C01G 107.0(3) . . ?
C016 C00P Ir02 116.5(3) . . ?
C032 C00P Ir02 125.7(3) . . ?
C032 C00P C016 117.3(3) . . ?
C013 C00Q C00V 111.8(3) . . ?
C01H C00Q C00V 126.6(3) . . ?
C01H C00Q C013 121.5(3) . . ?
N00J C00R C00Y 130.0(3) . . ?
C02H C00R N00J 106.7(3) . . ?
C02H C00R C00Y 123.3(3) . . ?
C00T C00S C00U 111.6(3) . . ?
C02M C00S C00T 122.2(3) . . ?
C02M C00S C00U 126.2(3) . . ?
C00S C00T Ir01 114.8(3) . . ?
C037 C00T Ir01 127.4(3) . . ?
C037 C00T C00S 116.7(3) . . ?
N00J C00U C00S 131.3(3) . . ?
N00K C00U N00J 110.2(3) . . ?
N00K C00U C00S 118.3(3) . . ?
N00F C00V N00I 111.6(3) . . ?
N00F C00V C00Q 118.7(3) . . ?
N00I C00V C00Q 129.7(3) . . ?
C011 C00W H00W 119.6 . . ?
C033 C00W H00W 119.6 . . ?
C033 C00W C011 120.8(4) . . ?
O00C C00X C01D 119.0(3) . . ?
C01H C00X O00C 121.8(4) . . ?
C01H C00X C01D 119.2(4) . . ?
C019 C00Y C00R 124.9(4) . . ?
C019 C00Y C01E 118.8(3) . . ?
C01E C00Y C00R 116.2(3) . . ?
C01J C00Z N00J 120.1(3) . . ?
C01J C00Z C02V 121.4(4) . . ?
C02V C00Z N00J 118.5(3) . . ?
C00W C011 C01K 120.2(3) . . ?
C00W C011 C01M 122.6(3) . . ?
C01K C011 C01M 117.1(3) . . ?
C01P C012 C01E 120.9(3) . . ?
C01P C012 C02D 117.7(4) . . ?
C02D C012 C01E 121.3(3) . . ?
C00Q C013 Ir01 115.8(3) . . ?
C01A C013 Ir01 128.2(3) . . ?
C01A C013 C00Q 116.0(3) . . ?
N00N C014 C01N 130.9(3) . . ?
C01M C014 N00N 105.8(3) . . ?
C01M C014 C01N 123.3(3) . . ?
N00M C015 C02C 129.8(3) . . ?
C01G C015 N00M 106.2(3) . . ?
C01G C015 C02C 123.9(4) . . ?
C00P C016 C022 121.4(4) . . ?
C00P C016 C034 112.0(3) . . ?
C022 C016 C034 126.4(3) . . ?
C01E C017 H017 119.0 . . ?
C02G C017 H017 119.0 . . ?
C02G C017 C01E 122.1(4) . . ?
C01I C018 H018 119.5 . . ?
C01Q C018 H018 119.5 . . ?
C01Q C018 C01I 121.1(3) . . ?
C00Y C019 H019 119.4 . . ?
C02A C019 C00Y 121.1(4) . . ?
C02A C019 H019 119.4 . . ?
C013 C01A H01A 118.6 . . ?
C01D C01A C013 122.7(4) . . ?
C01D C01A H01A 118.6 . . ?
C02R C01B C023 122.0(4) . . ?
C036 C01B C023 120.8(3) . . ?
C036 C01B C02R 117.2(4) . . ?
C01L C01C C039 121.4(4) . . ?
C02C C01C C01L 118.2(4) . . ?
C02C C01C C039 120.4(3) . . ?
O00B C01D C00X 123.8(4) . . ?
O00B C01D C01A 116.1(3) . . ?
C01A C01D C00X 120.0(3) . . ?
C00Y C01E C012 120.6(3) . . ?
C017 C01E C00Y 117.9(4) . . ?
C017 C01E C012 121.5(3) . . ?
C02F C01F C01O 112.4(3) . . ?
C03E C01F C01O 126.7(4) . . ?
C03E C01F C02F 120.8(4) . . ?
N00O C01G C020 130.0(3) . . ?
C015 C01G N00O 109.2(3) . . ?
C015 C01G C020 120.7(4) . . ?
C00Q C01H H01H 119.8 . . ?
C00X C01H C00Q 120.4(4) . . ?
C00X C01H H01H 119.8 . . ?
C018 C01I C024 118.4(3) . . ?
C018 C01I C03B 118.5(3) . . ?
C03B C01I C024 123.1(3) . . ?
C00Z C01J H01J 120.5 . . ?
C00Z C01J C02O 118.9(4) . . ?
C02O C01J H01J 120.5 . . ?
C011 C01K C01W 120.4(3) . . ?
C027 C01K C011 117.5(4) . . ?
C027 C01K C01W 122.2(4) . . ?
C01C C01L H01L 119.3 . . ?
C02J C01L C01C 121.5(4) . . ?
C02J C01L H01L 119.3 . . ?
N00G C01M C011 129.0(3) . . ?
C014 C01M N00G 109.6(3) . . ?
C014 C01M C011 121.3(3) . . ?
C01W C01N C014 115.8(3) . . ?
C025 C01N C014 124.6(4) . . ?
C025 C01N C01W 119.5(4) . . ?
N00M C01O C01F 130.9(3) . . ?
N00O C01O N00M 110.0(3) . . ?
N00O C01O C01F 118.8(3) . . ?
C012 C01P C02H 116.5(3) . . ?
C01T C01P C012 119.9(3) . . ?
C01T C01P C02H 123.5(3) . . ?
C018 C01Q C01Z 120.5(3) . . ?
C018 C01Q C02E 119.9(3) . . ?
C02E C01Q C01Z 119.6(3) . . ?
C03A C01R N00I 118.9(3) . . ?
C03G C01R N00I 119.2(3) . . ?
C03G C01R C03A 121.7(4) . . ?
O00E C01S C03D 125.1(4) . . ?
O00E C01S C03T 114.9(4) . . ?
C03D C01S C03T 120.0(4) . . ?
C01P C01T H01T 119.7 . . ?
C03C C01T C01P 120.6(4) . . ?
C03C C01T H01T 119.7 . . ?
N00I C01U C036 129.8(3) . . ?
C02L C01U N00I 105.9(3) . . ?
C02L C01U C036 124.0(3) . . ?
C020 C01V H01V 119.5 . . ?
C031 C01V H01V 119.5 . . ?
C031 C01V C020 121.1(4) . . ?
C01N C01W C01K 121.4(3) . . ?
C02B C01W C01K 121.6(4) . . ?
C02B C01W C01N 116.9(4) . . ?
C025 C01X H01X 120.0 . . ?
C025 C01X C02X 119.9(4) . . ?
C02X C01X H01X 120.0 . . ?
O00H C01Y C02I 115.5(3) . . ?
C022 C01Y O00H 124.5(4) . . ?
C022 C01Y C02I 119.8(3) . . ?
O006 C01Z Ir02 60.56(19) . . ?
O006 C01Z O008 119.3(3) . . ?
O006 C01Z C01Q 120.8(3) . . ?
O008 C01Z Ir02 58.79(19) . . ?
O008 C01Z C01Q 119.9(3) . . ?
C01Q C01Z Ir02 178.6(3) . . ?
C01V C020 C01G 123.0(4) . . ?
C01V C020 C039 119.8(4) . . ?
C039 C020 C01G 117.2(4) . . ?
C035 C021 N00M 119.0(4) . . ?
C035 C021 C03N 121.3(4) . . ?
C03N C021 N00M 119.6(4) . . ?
C016 C022 H022 120.2 . . ?
C01Y C022 C016 119.6(4) . . ?
C01Y C022 H022 120.2 . . ?
C03L C023 C01B 120.4(3) . . ?
C03P C023 C01B 121.5(4) . . ?
C03P C023 C03L 118.0(4) . . ?
O007 C024 C01I 114.5(3) . . ?
O007 C024 C026 125.9(3) . . ?
C026 C024 C01I 119.6(3) . . ?
C01N C025 H025 119.5 . . ?
C01X C025 C01N 121.0(4) . . ?
C01X C025 H025 119.5 . . ?
C024 C026 H026 117.1 . . ?
C024 C026 C029 125.9(4) . . ?
C029 C026 H026 117.1 . . ?
C01K C027 H027 119.4 . . ?
C02Z C027 C01K 121.1(4) . . ?
C02Z C027 H027 119.4 . . ?
O009 C028 C02S 114.9(3) . . ?
O009 C028 C037 124.9(3) . . ?
C037 C028 C02S 120.1(3) . . ?
O005 C029 C026 126.9(4) . . ?
O005 C029 C02U 112.9(3) . . ?
C026 C029 C02U 120.2(4) . . ?
C019 C02A H02A 120.2 . . ?
C019 C02A C02G 119.6(4) . . ?
C02G C02A H02A 120.2 . . ?
C01W C02B H02B 118.7 . . ?
C02X C02B C01W 122.6(4) . . ?
C02X C02B H02B 118.7 . . ?
C01C C02C C015 116.3(3) . . ?
C01C C02C C02K 119.0(4) . . ?
C02K C02C C015 124.7(4) . . ?
C012 C02D H02D 119.5 . . ?
C02Y C02D C012 121.1(4) . . ?
C02Y C02D H02D 119.5 . . ?
C01Q C02E H02E 120.4 . . ?
C03J C02E C01Q 119.2(4) . . ?
C03J C02E H02E 120.4 . . ?
C01F C02F Ir02 115.9(3) . . ?
C03D C02F Ir02 125.8(3) . . ?
C03D C02F C01F 118.1(4) . . ?
C017 C02G C02A 120.4(4) . . ?
C017 C02G H02G 119.8 . . ?
C02A C02G H02G 119.8 . . ?
N00K C02H C01P 130.1(3) . . ?
C00R C02H N00K 108.3(3) . . ?
C00R C02H C01P 121.6(3) . . ?
O00D C02I C01Y 115.9(3) . . ?
O00D C02I C032 124.1(3) . . ?
C032 C02I C01Y 120.0(3) . . ?
C01L C02J H02J 120.0 . . ?
C01L C02J C03X 120.0(4) . . ?
C03X C02J H02J 120.0 . . ?
C02C C02K H02K 119.5 . . ?
C03X C02K C02C 121.0(4) . . ?
C03X C02K H02K 119.5 . . ?
N00F C02L C03L 129.9(4) . . ?
C01U C02L N00F 109.4(3) . . ?
C01U C02L C03L 120.6(3) . . ?
C00S C02M H02M 120.3 . . ?
C02S C02M C00S 119.3(4) . . ?
C02S C02M H02M 120.3 . . ?
C02R C02N H02N 119.7 . . ?
C02R C02N C03S 120.6(4) . . ?
C03S C02N H02N 119.7 . . ?
C01J C02O H02O 120.0 . . ?
C03H C02O C01J 120.1(4) . . ?
C03H C02O H02O 120.0 . . ?
C040 C02P N00N 119.7(4) . . ?
C040 C02P C043 122.5(4) . . ?
C043 C02P N00N 117.8(4) . . ?
C02V C02Q H02Q 120.2 . . ?
C03H C02Q H02Q 120.2 . . ?
C03H C02Q C02V 119.6(4) . . ?
C01B C02R H02R 119.3 . . ?
C02N C02R C01B 121.4(4) . . ?
C02N C02R H02R 119.3 . . ?
O00A C02S C028 115.3(3) . . ?
C02M C02S O00A 124.8(3) . . ?
C02M C02S C028 119.9(4) . . ?
C03F C02T H02T 119.7 . . ?
C03F C02T C03K 120.6(4) . . ?
C03K C02T H02T 119.7 . . ?
C029 C02U S003 124.9(3) . . ?
C029 C02U S004 117.1(3) . . ?
C2 C02U S004 112.9(3) . . ?
C2 C02U C029 130.0(3) . . ?
C5 C02U S003 106.3(2) . . ?
C5 C02U C029 128.7(3) . . ?
C00Z C02V H02V 120.3 . . ?
C02Q C02V C00Z 119.3(4) . . ?
C02Q C02V H02V 120.3 . . ?
C03P C02W H02W 119.3 . . ?
C03P C02W C04E 121.3(4) . . ?
C04E C02W H02W 119.3 . . ?
C01X C02X H02X 120.0 . . ?
C02B C02X C01X 120.0(4) . . ?
C02B C02X H02X 120.0 . . ?
C02D C02Y H02Y 119.8 . . ?
C02D C02Y C03C 120.5(4) . . ?
C03C C02Y H02Y 119.8 . . ?
C027 C02Z H02Z 119.5 . . ?
C027 C02Z C033 121.1(4) . . ?
C033 C02Z H02Z 119.5 . . ?
C01V C031 H031 120.2 . . ?
C01V C031 C03Z 119.6(4) . . ?
C03Z C031 H031 120.2 . . ?
C00P C032 H032 119.3 . . ?
C02I C032 C00P 121.4(4) . . ?
C02I C032 H032 119.3 . . ?
C00W C033 C02Z 119.1(4) . . ?
C00W C033 H033 120.4 . . ?
C02Z C033 H033 120.4 . . ?
N00G C034 N00N 110.3(3) . . ?
N00G C034 C016 118.4(3) . . ?
N00N C034 C016 131.3(3) . . ?
C021 C035 H035 120.6 . . ?
C021 C035 C03I 118.8(4) . . ?
C03I C035 H035 120.6 . . ?
C01B C036 C01U 115.5(3) . . ?
C03M C036 C01B 119.5(4) . . ?
C03M C036 C01U 124.7(4) . . ?
C00T C037 H037 119.2 . . ?
C028 C037 C00T 121.6(3) . . ?
C028 C037 H037 119.2 . . ?
C020 C039 C01C 121.5(4) . . ?
C041 C039 C01C 121.3(4) . . ?
C041 C039 C020 117.3(4) . . ?
C01R C03A H03A 120.8 . . ?
C03F C03A C01R 118.5(4) . . ?
C03F C03A H03A 120.8 . . ?
C01I C03B H03B 119.6 . . ?
C03J C03B C01I 120.7(4) . . ?
C03J C03B H03B 119.6 . . ?
C01T C03C C02Y 119.7(4) . . ?
C01T C03C H03C 120.2 . . ?
C02Y C03C H03C 120.2 . . ?
C01S C03D C02F 121.2(4) . . ?
C01S C03D H03D 119.4 . . ?
C02F C03D H03D 119.4 . . ?
C01F C03E H03E 120.1 . . ?
C03T C03E C01F 119.8(4) . . ?
C03T C03E H03E 120.1 . . ?
C02T C03F H03F 119.8 . . ?
C03A C03F C02T 120.3(4) . . ?
C03A C03F H03F 119.8 . . ?
C01R C03G H03G 120.3 . . ?
C03K C03G C01R 119.3(4) . . ?
C03K C03G H03G 120.3 . . ?
C02O C03H H03H 119.7 . . ?
C02Q C03H C02O 120.6(4) . . ?
C02Q C03H H03H 119.7 . . ?
C035 C03I H03I 119.7 . . ?
C044 C03I C035 120.6(4) . . ?
C044 C03I H03I 119.7 . . ?
C02E C03J C03B 120.6(4) . . ?
C02E C03J H03J 119.7 . . ?
C03B C03J H03J 119.7 . . ?
C02T C03K H03K 120.2 . . ?
C03G C03K C02T 119.6(4) . . ?
C03G C03K H03K 120.2 . . ?
C02L C03L C023 117.2(4) . . ?
C03V C03L C023 119.1(4) . . ?
C03V C03L C02L 123.7(4) . . ?
C036 C03M H03M 119.3 . . ?
C03S C03M C036 121.3(4) . . ?
C03S C03M H03M 119.3 . . ?
C021 C03N H03N 120.3 . . ?
C021 C03N C049 119.3(4) . . ?
C049 C03N H03N 120.3 . . ?
O00H C03O H03L 109.5 . . ?
O00H C03O H03O 109.5 . . ?
O00H C03O H03P 109.5 . . ?
H03L C03O H03O 109.5 . . ?
H03L C03O H03P 109.5 . . ?
H03O C03O H03P 109.5 . . ?
C023 C03P H03Q 119.4 . . ?
C02W C03P C023 121.2(4) . . ?
C02W C03P H03Q 119.4 . . ?
O009 C03Q H03R 109.5 . . ?
O009 C03Q H03S 109.5 . . ?
O009 C03Q H03T 109.5 . . ?
H03R C03Q H03S 109.5 . . ?
H03R C03Q H03T 109.5 . . ?
H03S C03Q H03T 109.5 . . ?
O00D C03R H03U 109.5 . . ?
O00D C03R H03V 109.5 . . ?
O00D C03R H03W 109.5 . . ?
H03U C03R H03V 109.5 . . ?
H03U C03R H03W 109.5 . . ?
H03V C03R H03W 109.5 . . ?
C02N C03S H03X 120.2 . . ?
C03M C03S C02N 119.6(4) . . ?
C03M C03S H03X 120.2 . . ?
O0 C03T C01S 115.6(4) . . ?
C03E C03T O0 124.3(4) . . ?
C03E C03T C01S 120.0(4) . . ?
N010 C03U C03Y 179.6(6) . . ?
C03L C03V H03Y 119.0 . . ?
C04E C03V C03L 122.0(4) . . ?
C04E C03V H03Y 119.0 . . ?
H3 C03W H 109.5 . . ?
H3 C03W HA 109.5 . . ?
H C03W HA 109.5 . . ?
C042 C03W H3 109.5 . . ?
C042 C03W H 109.5 . . ?
C042 C03W HA 109.5 . . ?
C02J C03X H03Z 119.9 . . ?
C02K C03X C02J 120.3(4) . . ?
C02K C03X H03Z 119.9 . . ?
C03U C03Y H1 109.5 . . ?
C03U C03Y HB 109.5 . . ?
C03U C03Y HC 109.5 . . ?
H1 C03Y HB 109.5 . . ?
H1 C03Y HC 109.5 . . ?
HB C03Y HC 109.5 . . ?
C031 C03Z H03 120.0 . . ?
C041 C03Z C031 120.0(4) . . ?
C041 C03Z H03 120.0 . . ?
C02P C040 H040 121.6 . . ?
C02P C040 C04K 116.7(5) . . ?
C04K C040 H040 121.6 . . ?
C039 C041 H041 118.9 . . ?
C03Z C041 C039 122.2(4) . . ?
C03Z C041 H041 118.9 . . ?
N030 C042 C03W 178.1(6) . . ?
C02P C043 H043 120.2 . . ?
C04P C043 C02P 119.7(5) . . ?
C04P C043 H043 120.2 . . ?
C03I C044 H044 120.0 . . ?
C03I C044 C049 120.1(4) . . ?
C049 C044 H044 120.0 . . ?
O00E C045 H04A 109.5 . . ?
O00E C045 H04B 109.5 . . ?
O00E C045 H04C 109.5 . . ?
H04A C045 H04B 109.5 . . ?
H04A C045 H04C 109.5 . . ?
H04B C045 H04C 109.5 . . ?
N038 C046 C04O 179.1(6) . . ?
N04L C047 C04G 179.0(6) . . ?
H04Z C048 HD 109.5 . . ?
H04Z C048 HE 109.5 . . ?
HD C048 HE 109.5 . . ?
C04N C048 H04Z 109.5 . . ?
C04N C048 HD 109.5 . . ?
C04N C048 HE 109.5 . . ?
C03N C049 H049 120.1 . . ?
C044 C049 C03N 119.8(4) . . ?
C044 C049 H049 120.1 . . ?
S004 C04A H04D 120.7 . . ?
C04B C04A S004 118.7(4) . . ?
C04B C04A H04D 120.7 . . ?
C04B C04A H04E 127.3 . . ?
C04B C04A C5 105.3(4) . . ?
C5 C04A H04E 127.3 . . ?
S003 C04B H04G 120.5 . . ?
C04A C04B S003 119.0(4) . . ?
C04A C04B H04G 120.5 . . ?
C04A C04B H04F 127.2 . . ?
C04A C04B C2 105.6(3) . . ?
C2 C04B H04F 127.2 . . ?
O00A C04D H04H 109.5 . . ?
O00A C04D H04I 109.5 . . ?
O00A C04D H04J 109.5 . . ?
H04H C04D H04I 109.5 . . ?
H04H C04D H04J 109.5 . . ?
H04I C04D H04J 109.5 . . ?
C02W C04E H04K 120.9 . . ?
C03V C04E C02W 118.3(4) . . ?
C03V C04E H04K 120.9 . . ?
N04H C04F C04Q 178.1(6) . . ?
C047 C04G H04X 109.5 . . ?
C047 C04G H04Y 109.5 . . ?
C047 C04G HF 109.5 . . ?
H04X C04G H04Y 109.5 . . ?
H04X C04G HF 109.5 . . ?
H04Y C04G HF 109.5 . . ?
H04 C04I HG 109.5 . . ?
H04 C04I HH 109.5 . . ?
HG C04I HH 109.5 . . ?
C04J C04I H04 109.5 . . ?
C04J C04I HG 109.5 . . ?
C04J C04I HH 109.5 . . ?
N04C C04J C04I 179.1(7) . . ?
C040 C04K H04L 120.3 . . ?
C04S C04K C040 119.4(5) . . ?
C04S C04K H04L 120.3 . . ?
N04M C04N C048 178.1(6) . . ?
C046 C04O H04U 109.5 . . ?
C046 C04O H04V 109.5 . . ?
C046 C04O H04W 109.5 . . ?
H04U C04O H04V 109.5 . . ?
H04U C04O H04W 109.5 . . ?
H04V C04O H04W 109.5 . . ?
C043 C04P H04P 120.2 . . ?
C04S C04P C043 119.6(5) . . ?
C04S C04P H04P 120.2 . . ?
C04F C04Q H4 109.5 . . ?
C04F C04Q HI 109.5 . . ?
C04F C04Q HJ 109.5 . . ?
H4 C04Q HI 109.5 . . ?
H4 C04Q HJ 109.5 . . ?
HI C04Q HJ 109.5 . . ?
O00C C04R H04M 109.5 . . ?
O00C C04R H04N 109.5 . . ?
O00C C04R H04O 109.5 . . ?
H04M C04R H04N 109.5 . . ?
H04M C04R H04O 109.5 . . ?
H04N C04R H04O 109.5 . . ?
C04K C04S H04S 119.0 . . ?
C04P C04S C04K 122.1(5) . . ?
C04P C04S H04S 119.0 . . ?
O00B C04T H04Q 109.5 . . ?
O00B C04T H04R 109.5 . . ?
O00B C04T H04T 109.5 . . ?
H04Q C04T H04R 109.5 . . ?
H04Q C04T H04T 109.5 . . ?
H04R C04T H04T 109.5 . . ?
O0 C0 H0A 109.5 . . ?
O0 C0 H0B 109.5 . . ?
O0 C0 H0C 109.5 . . ?
H0A C0 H0B 109.5 . . ?
H0A C0 H0C 109.5 . . ?
H0B C0 H0C 109.5 . . ?
C02U C2 C04B 109.8(2) . . ?
C02U C2 H2 125.1 . . ?
C04B C2 H2 125.1 . . ?
C02U C5 C04A 117.8(2) . . ?
C02U C5 H5 121.1 . . ?
C04A C5 H5 121.1 . . ?
O0 C1 H1A 100(6) . . ?
O0 C1 H1B 116(8) . . ?
O0 C1 H1C 100(7) . . ?
H1A C1 H1B 104(10) . . ?
H1A C1 H1C 111(10) . . ?
H1B C1 H1C 123(10) . . ?
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 O005 2.137(2) . ?
Ir01 O007 2.161(2) . ?
Ir01 N00F 2.091(3) . ?
Ir01 N00K 2.057(3) . ?
Ir01 C00T 1.995(4) . ?
Ir01 C013 1.990(4) . ?
Ir02 O006 2.267(2) . ?
Ir02 O008 2.228(2) . ?
Ir02 N00G 2.066(3) . ?
Ir02 N00O 2.091(3) . ?
Ir02 C00P 1.991(4) . ?
Ir02 C01Z 2.603(4) . ?
Ir02 C02F 1.985(4) . ?
S003 C02U 1.730(4) . ?
S003 C04B 1.620(5) . ?
S004 C02U 1.661(4) . ?
S004 C04A 1.622(5) . ?
O005 C029 1.266(5) . ?
O006 C01Z 1.269(4) . ?
O007 C024 1.273(4) . ?
O008 C01Z 1.274(4) . ?
O009 C028 1.374(4) . ?
O009 C03Q 1.419(5) . ?
O00A C02S 1.382(5) . ?
O00A C04D 1.424(5) . ?
O00B C01D 1.376(4) . ?
O00B C04T 1.393(6) . ?
O00C C00X 1.380(5) . ?
O00C C04R 1.384(6) . ?
O00D C02I 1.367(4) . ?
O00D C03R 1.435(5) . ?
O00E C01S 1.368(5) . ?
O00E C045 1.435(5) . ?
N00F C00V 1.341(5) . ?
N00F C02L 1.390(5) . ?
N00G C01M 1.387(5) . ?
N00G C034 1.343(5) . ?
O00H C01Y 1.383(4) . ?
O00H C03O 1.428(5) . ?
N00I C00V 1.350(5) . ?
N00I C01R 1.439(5) . ?
N00I C01U 1.392(5) . ?
N00J C00R 1.397(5) . ?
N00J C00U 1.364(5) . ?
N00J C00Z 1.444(5) . ?
N00K C00U 1.337(5) . ?
N00K C02H 1.400(5) . ?
O0 C03T 1.377(5) . ?
O0 C0 1.436(9) . ?
O0 C1 1.492(10) . ?
N00M C015 1.398(5) . ?
N00M C01O 1.373(5) . ?
N00M C021 1.447(5) . ?
N00N C014 1.398(5) . ?
N00N C02P 1.444(5) . ?
N00N C034 1.370(5) . ?
N00O C01G 1.385(5) . ?
N00O C01O 1.349(5) . ?
C00P C016 1.401(5) . ?
C00P C032 1.398(5) . ?
C00Q C00V 1.452(5) . ?
C00Q C013 1.414(5) . ?
C00Q C01H 1.401(5) . ?
C00R C00Y 1.430(5) . ?
C00R C02H 1.375(5) . ?
C00S C00T 1.411(5) . ?
C00S C00U 1.453(5) . ?
C00S C02M 1.403(5) . ?
C00T C037 1.401(5) . ?
C00W H00W 0.9500 . ?
C00W C011 1.402(5) . ?
C00W C033 1.375(5) . ?
C00X C01D 1.398(5) . ?
C00X C01H 1.379(5) . ?
C00Y C019 1.412(5) . ?
C00Y C01E 1.427(5) . ?
C00Z C01J 1.375(5) . ?
C00Z C02V 1.389(5) . ?
N010 C03U 1.144(6) . ?
C011 C01K 1.417(5) . ?
C011 C01M 1.440(5) . ?
C012 C01E 1.465(5) . ?
C012 C01P 1.413(5) . ?
C012 C02D 1.417(5) . ?
C013 C01A 1.402(5) . ?
C014 C01M 1.379(5) . ?
C014 C01N 1.434(5) . ?
C015 C01G 1.383(5) . ?
C015 C02C 1.438(5) . ?
C016 C022 1.411(5) . ?
C016 C034 1.435(5) . ?
C017 H017 0.9500 . ?
C017 C01E 1.396(5) . ?
C017 C02G 1.367(6) . ?
C018 H018 0.9500 . ?
C018 C01I 1.391(5) . ?
C018 C01Q 1.386(5) . ?
C019 H019 0.9500 . ?
C019 C02A 1.376(5) . ?
C01A H01A 0.9500 . ?
C01A C01D 1.380(5) . ?
C01B C023 1.464(5) . ?
C01B C02R 1.417(5) . ?
C01B C036 1.415(5) . ?
C01C C01L 1.416(5) . ?
C01C C02C 1.415(5) . ?
C01C C039 1.464(6) . ?
C01F C01O 1.433(5) . ?
C01F C02F 1.409(5) . ?
C01F C03E 1.408(5) . ?
C01G C020 1.437(5) . ?
C01H H01H 0.9500 . ?
C01I C024 1.509(5) . ?
C01I C03B 1.394(5) . ?
C01J H01J 0.9500 . ?
C01J C02O 1.390(5) . ?
C01K C01W 1.462(5) . ?
C01K C027 1.408(5) . ?
C01L H01L 0.9500 . ?
C01L C02J 1.374(6) . ?
C01N C01W 1.417(5) . ?
C01N C025 1.414(5) . ?
C01P C01T 1.404(5) . ?
C01P C02H 1.443(5) . ?
C01Q C01Z 1.488(5) . ?
C01Q C02E 1.401(5) . ?
C01R C03A 1.391(5) . ?
C01R C03G 1.385(5) . ?
C01S C03D 1.378(5) . ?
C01S C03T 1.414(6) . ?
C01T H01T 0.9500 . ?
C01T C03C 1.384(5) . ?
C01U C02L 1.382(5) . ?
C01U C036 1.437(5) . ?
C01V H01V 0.9500 . ?
C01V C020 1.405(5) . ?
C01V C031 1.369(6) . ?
C01W C02B 1.413(5) . ?
C01X H01X 0.9500 . ?
C01X C025 1.375(5) . ?
C01X C02X 1.385(6) . ?
C01Y C022 1.368(5) . ?
C01Y C02I 1.405(5) . ?
C020 C039 1.417(5) . ?
C021 C035 1.379(6) . ?
C021 C03N 1.380(5) . ?
C022 H022 0.9500 . ?
C023 C03L 1.429(5) . ?
C023 C03P 1.414(5) . ?
C024 C026 1.400(5) . ?
C025 H025 0.9500 . ?
C026 H026 0.9500 . ?
C026 C029 1.401(5) . ?
C027 H027 0.9500 . ?
C027 C02Z 1.373(6) . ?
C028 C02S 1.405(5) . ?
C028 C037 1.390(5) . ?
C029 C02U 1.474(5) . ?
C02A H02A 0.9500 . ?
C02A C02G 1.389(6) . ?
C02B H02B 0.9500 . ?
C02B C02X 1.368(6) . ?
C02C C02K 1.416(5) . ?
C02D H02D 0.9500 . ?
C02D C02Y 1.376(6) . ?
C02E H02E 0.9500 . ?
C02E C03J 1.381(5) . ?
C02F C03D 1.399(5) . ?
C02G H02G 0.9500 . ?
C02I C032 1.386(5) . ?
C02J H02J 0.9500 . ?
C02J C03X 1.393(6) . ?
C02K H02K 0.9500 . ?
C02K C03X 1.370(6) . ?
C02L C03L 1.428(5) . ?
C02M H02M 0.9500 . ?
C02M C02S 1.379(5) . ?
C02N H02N 0.9500 . ?
C02N C02R 1.372(6) . ?
C02N C03S 1.384(6) . ?
C02O H02O 0.9500 . ?
C02O C03H 1.387(6) . ?
C02P C040 1.370(6) . ?
C02P C043 1.380(6) . ?
C02Q H02Q 0.9500 . ?
C02Q C02V 1.387(6) . ?
C02Q C03H 1.379(6) . ?
C02R H02R 0.9500 . ?
C02T H02T 0.9500 . ?
C02T C03F 1.385(6) . ?
C02T C03K 1.393(6) . ?
C02U C2 1.381(4) . ?
C02U C5 1.381(4) . ?
C02V H02V 0.9500 . ?
C02W H02W 0.9500 . ?
C02W C03P 1.369(6) . ?
C02W C04E 1.416(6) . ?
C02X H02X 0.9500 . ?
C02Y H02Y 0.9500 . ?
C02Y C03C 1.394(6) . ?
C02Z H02Z 0.9500 . ?
C02Z C033 1.395(6) . ?
N030 C042 1.140(6) . ?
C031 H031 0.9500 . ?
C031 C03Z 1.399(6) . ?
C032 H032 0.9500 . ?
C033 H033 0.9500 . ?
C035 H035 0.9500 . ?
C035 C03I 1.385(6) . ?
C036 C03M 1.406(5) . ?
C037 H037 0.9500 . ?
N038 C046 1.143(6) . ?
C039 C041 1.408(6) . ?
C03A H03A 0.9500 . ?
C03A C03F 1.384(5) . ?
C03B H03B 0.9500 . ?
C03B C03J 1.388(6) . ?
C03C H03C 0.9500 . ?
C03D H03D 0.9500 . ?
C03E H03E 0.9500 . ?
C03E C03T 1.372(6) . ?
C03F H03F 0.9500 . ?
C03G H03G 0.9500 . ?
C03G C03K 1.379(5) . ?
C03H H03H 0.9500 . ?
C03I H03I 0.9500 . ?
C03I C044 1.379(6) . ?
C03J H03J 0.9500 . ?
C03K H03K 0.9500 . ?
C03L C03V 1.412(6) . ?
C03M H03M 0.9500 . ?
C03M C03S 1.367(5) . ?
C03N H03N 0.9500 . ?
C03N C049 1.389(6) . ?
C03O H03L 0.9800 . ?
C03O H03O 0.9800 . ?
C03O H03P 0.9800 . ?
C03P H03Q 0.9500 . ?
C03Q H03R 0.9800 . ?
C03Q H03S 0.9800 . ?
C03Q H03T 0.9800 . ?
C03R H03U 0.9800 . ?
C03R H03V 0.9800 . ?
C03R H03W 0.9800 . ?
C03S H03X 0.9500 . ?
C03U C03Y 1.455(6) . ?
C03V H03Y 0.9500 . ?
C03V C04E 1.373(6) . ?
C03W H3 0.9800 . ?
C03W H 0.9800 . ?
C03W HA 0.9800 . ?
C03W C042 1.452(7) . ?
C03X H03Z 0.9500 . ?
C03Y H1 0.9800 . ?
C03Y HB 0.9800 . ?
C03Y HC 0.9800 . ?
C03Z H03 0.9500 . ?
C03Z C041 1.368(6) . ?
C040 H040 0.9500 . ?
C040 C04K 1.422(7) . ?
C041 H041 0.9500 . ?
C043 H043 0.9500 . ?
C043 C04P 1.369(6) . ?
C044 H044 0.9500 . ?
C044 C049 1.382(6) . ?
C045 H04A 0.9800 . ?
C045 H04B 0.9800 . ?
C045 H04C 0.9800 . ?
C046 C04O 1.440(7) . ?
C047 C04G 1.448(7) . ?
C047 N04L 1.131(6) . ?
C048 H04Z 0.9800 . ?
C048 HD 0.9800 . ?
C048 HE 0.9800 . ?
C048 C04N 1.448(7) . ?
C049 H049 0.9500 . ?
C04A H04D 0.9500 . ?
C04A H04E 0.9500 . ?
C04A C04B 1.343(6) . ?
C04A C5 1.398(4) . ?
C04B H04G 0.9500 . ?
C04B H04F 0.9500 . ?
C04B C2 1.549(5) . ?
N04C C04J 1.149(7) . ?
C04D H04H 0.9800 . ?
C04D H04I 0.9800 . ?
C04D H04J 0.9800 . ?
C04E H04K 0.9500 . ?
C04F N04H 1.131(7) . ?
C04F C04Q 1.465(8) . ?
C04G H04X 0.9800 . ?
C04G H04Y 0.9800 . ?
C04G HF 0.9800 . ?
C04I H04 0.9800 . ?
C04I HG 0.9800 . ?
C04I HH 0.9800 . ?
C04I C04J 1.456(7) . ?
C04K H04L 0.9500 . ?
C04K C04S 1.381(8) . ?
N04M C04N 1.129(7) . ?
C04O H04U 0.9800 . ?
C04O H04V 0.9800 . ?
C04O H04W 0.9800 . ?
C04P H04P 0.9500 . ?
C04P C04S 1.341(8) . ?
C04Q H4 0.9800 . ?
C04Q HI 0.9800 . ?
C04Q HJ 0.9800 . ?
C04R H04M 0.9800 . ?
C04R H04N 0.9800 . ?
C04R H04O 0.9800 . ?
C04S H04S 0.9500 . ?
C04T H04Q 0.9800 . ?
C04T H04R 0.9800 . ?
C04T H04T 0.9800 . ?
C0 H0A 0.9800 . ?
C0 H0B 0.9800 . ?
C0 H0C 0.9800 . ?
C2 H2 0.9500 . ?
C5 H5 0.9500 . ?
C1 H1A 1.16(11) . ?
C1 H1B 0.79(11) . ?
C1 H1C 0.86(12) . ?
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 O005 C029 C026 8.0(6) . . . . ?
Ir01 O005 C029 C02U -172.2(2) . . . . ?
Ir01 O007 C024 C01I 173.9(2) . . . . ?
Ir01 O007 C024 C026 -7.0(5) . . . . ?
Ir01 N00F C00V N00I -161.9(2) . . . . ?
Ir01 N00F C00V C00Q 17.0(4) . . . . ?
Ir01 N00F C02L C01U 153.5(3) . . . . ?
Ir01 N00F C02L C03L -29.2(6) . . . . ?
Ir01 N00K C00U N00J -174.9(2) . . . . ?
Ir01 N00K C00U C00S 8.1(4) . . . . ?
Ir01 N00K C02H C00R 172.9(3) . . . . ?
Ir01 N00K C02H C01P -6.9(7) . . . . ?
Ir01 C00T C037 C028 -163.7(3) . . . . ?
Ir01 C013 C01A C01D -177.2(3) . . . . ?
Ir02 O006 C01Z O008 -0.9(3) . . . . ?
Ir02 O006 C01Z C01Q 179.4(3) . . . . ?
Ir02 O008 C01Z O006 1.0(3) . . . . ?
Ir02 O008 C01Z C01Q -179.4(3) . . . . ?
Ir02 N00G C01M C011 17.5(7) . . . . ?
Ir02 N00G C01M C014 -165.8(3) . . . . ?
Ir02 N00G C034 N00N 169.7(2) . . . . ?
Ir02 N00G C034 C016 -8.3(4) . . . . ?
Ir02 N00O C01G C015 -175.0(3) . . . . ?
Ir02 N00O C01G C020 6.6(7) . . . . ?
Ir02 N00O C01O N00M 176.0(2) . . . . ?
Ir02 N00O C01O C01F -10.0(4) . . . . ?
Ir02 C00P C016 C022 -178.1(3) . . . . ?
Ir02 C00P C016 C034 -3.1(4) . . . . ?
Ir02 C00P C032 C02I 172.5(3) . . . . ?
Ir02 C02F C03D C01S 173.5(3) . . . . ?
S003 C02U C5 C04A -2.4(4) . . . . ?
S004 C02U C2 C04B 1.0(4) . . . . ?
S004 C04A C04B C2 1.6(5) . . . . ?
O005 C029 C02U S003 -176.8(3) . . . . ?
O005 C029 C02U S004 4.3(5) . . . . ?
O005 C029 C02U C2 -175.1(3) . . . . ?
O005 C029 C02U C5 1.7(6) . . . . ?
O007 C024 C026 C029 -4.9(6) . . . . ?
O009 C028 C02S O00A -0.3(5) . . . . ?
O009 C028 C02S C02M 179.9(3) . . . . ?
O009 C028 C037 C00T 177.5(3) . . . . ?
O00C C00X C01D O00B 1.5(6) . . . . ?
O00C C00X C01D C01A 178.4(4) . . . . ?
O00C C00X C01H C00Q -178.4(3) . . . . ?
O00D C02I C032 C00P -174.8(4) . . . . ?
O00E C01S C03D C02F 179.9(4) . . . . ?
O00E C01S C03T O0 -0.2(6) . . . . ?
O00E C01S C03T C03E -179.4(4) . . . . ?
N00F C02L C03L C023 173.7(4) . . . . ?
N00F C02L C03L C03V -8.4(6) . . . . ?
O00H C01Y C022 C016 177.5(4) . . . . ?
O00H C01Y C02I O00D -2.6(5) . . . . ?
O00H C01Y C02I C032 177.4(3) . . . . ?
N00I C01R C03A C03F 173.6(3) . . . . ?
N00I C01R C03G C03K -174.7(3) . . . . ?
N00I C01U C02L N00F 1.0(4) . . . . ?
N00I C01U C02L C03L -176.5(3) . . . . ?
N00I C01U C036 C01B -172.0(3) . . . . ?
N00I C01U C036 C03M 2.6(6) . . . . ?
N00J C00R C00Y C019 3.3(7) . . . . ?
N00J C00R C00Y C01E -175.3(4) . . . . ?
N00J C00R C02H N00K 2.1(4) . . . . ?
N00J C00R C02H C01P -178.0(3) . . . . ?
N00J C00Z C01J C02O 178.7(3) . . . . ?
N00J C00Z C02V C02Q -177.8(3) . . . . ?
N00M C015 C01G N00O -0.4(4) . . . . ?
N00M C015 C01G C020 178.1(3) . . . . ?
N00M C015 C02C C01C -177.7(4) . . . . ?
N00M C015 C02C C02K 1.5(7) . . . . ?
N00M C021 C035 C03I -176.6(4) . . . . ?
N00M C021 C03N C049 175.9(4) . . . . ?
N00N C014 C01M N00G -4.1(4) . . . . ?
N00N C014 C01M C011 172.9(3) . . . . ?
N00N C014 C01N C01W -179.8(4) . . . . ?
N00N C014 C01N C025 3.2(7) . . . . ?
N00N C02P C040 C04K 178.8(4) . . . . ?
N00N C02P C043 C04P -179.6(4) . . . . ?
N00O C01G C020 C01V -1.5(6) . . . . ?
N00O C01G C020 C039 178.0(4) . . . . ?
C00P C016 C022 C01Y 4.4(6) . . . . ?
C00P C016 C034 N00G 7.6(5) . . . . ?
C00P C016 C034 N00N -169.9(4) . . . . ?
C00Q C013 C01A C01D 2.4(5) . . . . ?
C00R N00J C00U N00K -0.7(4) . . . . ?
C00R N00J C00U C00S 175.8(4) . . . . ?
C00R N00J C00Z C01J 91.4(5) . . . . ?
C00R N00J C00Z C02V -89.5(5) . . . . ?
C00R C00Y C019 C02A -179.1(4) . . . . ?
C00R C00Y C01E C012 -2.3(5) . . . . ?
C00R C00Y C01E C017 179.6(3) . . . . ?
C00S C00T C037 C028 3.4(5) . . . . ?
C00S C02M C02S O00A -178.6(4) . . . . ?
C00S C02M C02S C028 1.2(6) . . . . ?
C00T C00S C00U N00J -172.3(4) . . . . ?
C00T C00S C00U N00K 3.9(5) . . . . ?
C00T C00S C02M C02S 2.5(6) . . . . ?
C00U N00J C00R C00Y 177.0(4) . . . . ?
C00U N00J C00R C02H -0.9(4) . . . . ?
C00U N00J C00Z C01J -98.7(4) . . . . ?
C00U N00J C00Z C02V 80.4(5) . . . . ?
C00U N00K C02H C00R -2.6(4) . . . . ?
C00U N00K C02H C01P 177.5(4) . . . . ?
C00U C00S C00T Ir01 -14.6(4) . . . . ?
C00U C00S C00T C037 176.7(3) . . . . ?
C00U C00S C02M C02S -179.1(4) . . . . ?
C00V N00F C02L C01U -1.3(4) . . . . ?
C00V N00F C02L C03L 176.0(4) . . . . ?
C00V N00I C01R C03A -73.0(5) . . . . ?
C00V N00I C01R C03G 101.7(4) . . . . ?
C00V N00I C01U C02L -0.4(4) . . . . ?
C00V N00I C01U C036 173.6(4) . . . . ?
C00V C00Q C013 Ir01 -3.9(4) . . . . ?
C00V C00Q C013 C01A 176.4(3) . . . . ?
C00V C00Q C01H C00X -178.7(4) . . . . ?
C00W C011 C01K C01W 175.5(4) . . . . ?
C00W C011 C01K C027 -4.5(6) . . . . ?
C00W C011 C01M N00G 8.7(6) . . . . ?
C00W C011 C01M C014 -167.7(4) . . . . ?
C00Y C00R C02H N00K -176.0(3) . . . . ?
C00Y C00R C02H C01P 3.9(6) . . . . ?
C00Y C019 C02A C02G -0.4(6) . . . . ?
C00Z N00J C00R C00Y -11.8(6) . . . . ?
C00Z N00J C00R C02H 170.3(3) . . . . ?
C00Z N00J C00U N00K -172.4(3) . . . . ?
C00Z N00J C00U C00S 4.1(6) . . . . ?
C00Z C01J C02O C03H -0.2(6) . . . . ?
C011 C00W C033 C02Z -3.2(6) . . . . ?
C011 C01K C01W C01N -6.3(6) . . . . ?
C011 C01K C01W C02B 175.4(4) . . . . ?
C011 C01K C027 C02Z 1.1(6) . . . . ?
C012 C01P C01T C03C -4.9(6) . . . . ?
C012 C01P C02H N00K 170.0(4) . . . . ?
C012 C01P C02H C00R -9.9(5) . . . . ?
C012 C02D C02Y C03C -1.4(6) . . . . ?
C013 C00Q C00V N00F -9.4(5) . . . . ?
C013 C00Q C00V N00I 169.4(4) . . . . ?
C013 C00Q C01H C00X -0.2(6) . . . . ?
C013 C01A C01D O00B 177.1(3) . . . . ?
C013 C01A C01D C00X 0.0(6) . . . . ?
C014 N00N C02P C040 87.5(5) . . . . ?
C014 N00N C02P C043 -93.2(5) . . . . ?
C014 N00N C034 N00G 1.4(4) . . . . ?
C014 N00N C034 C016 179.1(4) . . . . ?
C014 C01N C01W C01K 4.6(6) . . . . ?
C014 C01N C01W C02B -177.1(3) . . . . ?
C014 C01N C025 C01X 177.2(4) . . . . ?
C015 N00M C01O N00O 1.2(4) . . . . ?
C015 N00M C01O C01F -171.8(4) . . . . ?
C015 N00M C021 C035 -80.2(5) . . . . ?
C015 N00M C021 C03N 102.0(5) . . . . ?
C015 C01G C020 C01V -179.7(4) . . . . ?
C015 C01G C020 C039 -0.2(6) . . . . ?
C015 C02C C02K C03X -178.3(4) . . . . ?
C016 C00P C032 C02I 1.3(6) . . . . ?
C018 C01I C024 O007 12.3(5) . . . . ?
C018 C01I C024 C026 -166.8(3) . . . . ?
C018 C01I C03B C03J -0.1(6) . . . . ?
C018 C01Q C01Z O006 12.1(5) . . . . ?
C018 C01Q C01Z O008 -167.5(3) . . . . ?
C018 C01Q C02E C03J 0.4(6) . . . . ?
C019 C00Y C01E C012 179.0(3) . . . . ?
C019 C00Y C01E C017 0.9(5) . . . . ?
C019 C02A C02G C017 0.9(6) . . . . ?
C01B C023 C03L C02L 0.1(5) . . . . ?
C01B C023 C03L C03V -177.9(3) . . . . ?
C01B C023 C03P C02W 178.9(4) . . . . ?
C01B C036 C03M C03S 3.6(6) . . . . ?
C01C C01L C02J C03X -0.8(6) . . . . ?
C01C C02C C02K C03X 0.9(6) . . . . ?
C01C C039 C041 C03Z 179.1(4) . . . . ?
C01D C00X C01H C00Q 2.7(6) . . . . ?
C01E C00Y C019 C02A -0.5(6) . . . . ?
C01E C012 C01P C01T -169.2(3) . . . . ?
C01E C012 C01P C02H 9.7(5) . . . . ?
C01E C012 C02D C02Y 172.2(4) . . . . ?
C01E C017 C02G C02A -0.5(6) . . . . ?
C01F C02F C03D C01S -1.0(6) . . . . ?
C01F C03E C03T O0 -179.1(4) . . . . ?
C01F C03E C03T C01S 0.0(6) . . . . ?
C01G N00O C01O N00M -1.5(4) . . . . ?
C01G N00O C01O C01F 172.5(3) . . . . ?
C01G C015 C02C C01C -2.4(6) . . . . ?
C01G C015 C02C C02K 176.7(4) . . . . ?
C01G C020 C039 C01C -0.8(6) . . . . ?
C01G C020 C039 C041 179.4(4) . . . . ?
C01H C00Q C00V N00F 169.3(3) . . . . ?
C01H C00Q C00V N00I -11.9(6) . . . . ?
C01H C00Q C013 Ir01 177.3(3) . . . . ?
C01H C00Q C013 C01A -2.3(5) . . . . ?
C01H C00X C01D O00B -179.5(4) . . . . ?
C01H C00X C01D C01A -2.6(6) . . . . ?
C01I C018 C01Q C01Z 179.6(3) . . . . ?
C01I C018 C01Q C02E 0.0(6) . . . . ?
C01I C024 C026 C029 174.1(4) . . . . ?
C01I C03B C03J C02E 0.5(6) . . . . ?
C01J C00Z C02V C02Q 1.3(6) . . . . ?
C01J C02O C03H C02Q -0.1(6) . . . . ?
C01K C011 C01M N00G -176.3(4) . . . . ?
C01K C011 C01M C014 7.3(6) . . . . ?
C01K C01W C02B C02X 178.4(4) . . . . ?
C01K C027 C02Z C033 1.2(7) . . . . ?
C01L C01C C02C C015 179.2(3) . . . . ?
C01L C01C C02C C02K -0.1(6) . . . . ?
C01L C01C C039 C020 -177.5(4) . . . . ?
C01L C01C C039 C041 2.2(6) . . . . ?
C01L C02J C03X C02K 1.6(6) . . . . ?
C01M N00G C034 N00N -3.9(4) . . . . ?
C01M N00G C034 C016 178.1(3) . . . . ?
C01M C011 C01K C01W 0.3(6) . . . . ?
C01M C011 C01K C027 -179.6(4) . . . . ?
C01M C014 C01N C01W 3.2(6) . . . . ?
C01M C014 C01N C025 -173.8(4) . . . . ?
C01N C014 C01M N00G 173.5(3) . . . . ?
C01N C014 C01M C011 -9.4(6) . . . . ?
C01N C01W C02B C02X 0.0(6) . . . . ?
C01O N00M C015 C01G -0.5(4) . . . . ?
C01O N00M C015 C02C 175.5(4) . . . . ?
C01O N00M C021 C035 88.5(5) . . . . ?
C01O N00M C021 C03N -89.2(5) . . . . ?
C01O N00O C01G C015 1.2(4) . . . . ?
C01O N00O C01G C020 -177.2(4) . . . . ?
C01O C01F C02F Ir02 8.4(4) . . . . ?
C01O C01F C02F C03D -176.6(3) . . . . ?
C01O C01F C03E C03T 176.7(4) . . . . ?
C01P C012 C01E C00Y -3.9(5) . . . . ?
C01P C012 C01E C017 174.1(4) . . . . ?
C01P C012 C02D C02Y -4.9(6) . . . . ?
C01P C01T C03C C02Y -1.5(6) . . . . ?
C01Q C018 C01I C024 -178.9(3) . . . . ?
C01Q C018 C01I C03B -0.2(5) . . . . ?
C01Q C02E C03J C03B -0.6(6) . . . . ?
C01R N00I C00V N00F 174.6(3) . . . . ?
C01R N00I C00V C00Q -4.3(6) . . . . ?
C01R N00I C01U C02L -175.0(3) . . . . ?
C01R N00I C01U C036 -1.0(6) . . . . ?
C01R C03A C03F C02T 1.0(6) . . . . ?
C01R C03G C03K C02T 1.3(6) . . . . ?
C01T C01P C02H N00K -11.2(6) . . . . ?
C01T C01P C02H C00R 169.0(4) . . . . ?
C01U N00I C00V N00F -0.4(4) . . . . ?
C01U N00I C00V C00Q -179.2(4) . . . . ?
C01U N00I C01R C03A 100.7(4) . . . . ?
C01U N00I C01R C03G -84.5(5) . . . . ?
C01U C02L C03L C023 -9.2(5) . . . . ?
C01U C02L C03L C03V 168.6(4) . . . . ?
C01U C036 C03M C03S -170.8(4) . . . . ?
C01V C020 C039 C01C 178.8(4) . . . . ?
C01V C020 C039 C041 -1.0(6) . . . . ?
C01V C031 C03Z C041 1.4(7) . . . . ?
C01W C01K C027 C02Z -178.8(4) . . . . ?
C01W C01N C025 C01X 0.4(6) . . . . ?
C01W C02B C02X C01X -0.5(7) . . . . ?
C01Y C02I C032 C00P 5.1(6) . . . . ?
C01Z C01Q C02E C03J -179.2(4) . . . . ?
C020 C01V C031 C03Z -3.5(7) . . . . ?
C020 C039 C041 C03Z -1.1(7) . . . . ?
C021 N00M C015 C01G 169.8(3) . . . . ?
C021 N00M C015 C02C -14.3(6) . . . . ?
C021 N00M C01O N00O -169.4(3) . . . . ?
C021 N00M C01O C01F 17.5(6) . . . . ?
C021 C035 C03I C044 0.8(6) . . . . ?
C021 C03N C049 C044 0.7(6) . . . . ?
C022 C016 C034 N00G -177.7(4) . . . . ?
C022 C016 C034 N00N 4.8(7) . . . . ?
C022 C01Y C02I O00D 173.1(4) . . . . ?
C022 C01Y C02I C032 -6.9(6) . . . . ?
C023 C01B C02R C02N -177.8(4) . . . . ?
C023 C01B C036 C01U -10.3(5) . . . . ?
C023 C01B C036 C03M 174.8(3) . . . . ?
C023 C03L C03V C04E -2.8(6) . . . . ?
C024 C01I C03B C03J 178.6(4) . . . . ?
C024 C026 C029 O005 4.4(7) . . . . ?
C024 C026 C029 C02U -175.4(4) . . . . ?
C025 C01N C01W C01K -178.3(4) . . . . ?
C025 C01N C01W C02B 0.0(6) . . . . ?
C025 C01X C02X C02B 0.9(7) . . . . ?
C026 C029 C02U S003 3.1(5) . . . . ?
C026 C029 C02U S004 -175.9(3) . . . . ?
C026 C029 C02U C2 4.8(6) . . . . ?
C026 C029 C02U C5 -178.5(3) . . . . ?
C027 C01K C01W C01N 173.6(4) . . . . ?
C027 C01K C01W C02B -4.7(6) . . . . ?
C027 C02Z C033 C00W -0.2(7) . . . . ?
C029 C02U C2 C04B -179.7(4) . . . . ?
C029 C02U C5 C04A 178.9(4) . . . . ?
C02C C015 C01G N00O -176.7(3) . . . . ?
C02C C015 C01G C020 1.9(6) . . . . ?
C02C C01C C01L C02J 0.0(6) . . . . ?
C02C C01C C039 C020 0.2(6) . . . . ?
C02C C01C C039 C041 179.9(4) . . . . ?
C02C C02K C03X C02J -1.6(6) . . . . ?
C02D C012 C01E C00Y 179.1(4) . . . . ?
C02D C012 C01E C017 -2.9(6) . . . . ?
C02D C012 C01P C01T 7.9(5) . . . . ?
C02D C012 C01P C02H -173.2(3) . . . . ?
C02D C02Y C03C C01T 4.6(6) . . . . ?
C02E C01Q C01Z O006 -168.3(3) . . . . ?
C02E C01Q C01Z O008 12.1(5) . . . . ?
C02F C01F C01O N00M 174.2(4) . . . . ?
C02F C01F C01O N00O 1.6(5) . . . . ?
C02F C01F C03E C03T -0.9(6) . . . . ?
C02G C017 C01E C00Y -0.4(6) . . . . ?
C02G C017 C01E C012 -178.4(4) . . . . ?
C02H N00K C00U N00J 2.0(4) . . . . ?
C02H N00K C00U C00S -175.0(3) . . . . ?
C02H C00R C00Y C019 -179.1(4) . . . . ?
C02H C00R C00Y C01E 2.3(6) . . . . ?
C02H C01P C01T C03C 176.3(4) . . . . ?
C02I C01Y C022 C016 2.2(6) . . . . ?
C02L N00F C00V N00I 1.0(4) . . . . ?
C02L N00F C00V C00Q 180.0(3) . . . . ?
C02L C01U C036 C01B 1.1(5) . . . . ?
C02L C01U C036 C03M 175.7(4) . . . . ?
C02L C03L C03V C04E 179.3(4) . . . . ?
C02M C00S C00T Ir01 164.0(3) . . . . ?
C02M C00S C00T C037 -4.7(5) . . . . ?
C02M C00S C00U N00J 9.1(7) . . . . ?
C02M C00S C00U N00K -174.6(4) . . . . ?
C02P N00N C014 C01M 173.7(4) . . . . ?
C02P N00N C014 C01N -3.7(7) . . . . ?
C02P N00N C034 N00G -170.9(3) . . . . ?
C02P N00N C034 C016 6.7(6) . . . . ?
C02P C040 C04K C04S -0.1(7) . . . . ?
C02P C043 C04P C04S 1.8(7) . . . . ?
C02R C01B C023 C03L -169.4(4) . . . . ?
C02R C01B C023 C03P 13.3(6) . . . . ?
C02R C01B C036 C01U 169.1(3) . . . . ?
C02R C01B C036 C03M -5.8(5) . . . . ?
C02R C02N C03S C03M -5.2(6) . . . . ?
C02S C028 C037 C00T 0.1(6) . . . . ?
C02U S003 C04B C04A 0.6(4) . . . . ?
C02U S004 C04A C04B -1.0(4) . . . . ?
C02V C00Z C01J C02O -0.4(6) . . . . ?
C02V C02Q C03H C02O 0.9(6) . . . . ?
C02X C01X C025 C01N -0.9(6) . . . . ?
C031 C01V C020 C01G -177.1(4) . . . . ?
C031 C01V C020 C039 3.3(6) . . . . ?
C031 C03Z C041 C039 1.0(8) . . . . ?
C032 C00P C016 C022 -6.1(5) . . . . ?
C032 C00P C016 C034 168.9(3) . . . . ?
C033 C00W C011 C01K 5.6(6) . . . . ?
C033 C00W C011 C01M -179.5(4) . . . . ?
C034 N00G C01M C011 -171.7(4) . . . . ?
C034 N00G C01M C014 5.0(4) . . . . ?
C034 N00N C014 C01M 1.7(4) . . . . ?
C034 N00N C014 C01N -175.7(4) . . . . ?
C034 N00N C02P C040 -101.7(5) . . . . ?
C034 N00N C02P C043 77.7(5) . . . . ?
C034 C016 C022 C01Y -169.8(4) . . . . ?
C035 C021 C03N C049 -1.8(6) . . . . ?
C035 C03I C044 C049 -1.9(7) . . . . ?
C036 C01B C023 C03L 10.0(5) . . . . ?
C036 C01B C023 C03P -167.3(3) . . . . ?
C036 C01B C02R C02N 2.8(6) . . . . ?
C036 C01U C02L N00F -173.4(3) . . . . ?
C036 C01U C02L C03L 9.0(6) . . . . ?
C036 C03M C03S C02N 2.0(6) . . . . ?
C037 C028 C02S O00A 177.3(3) . . . . ?
C037 C028 C02S C02M -2.5(6) . . . . ?
C039 C01C C01L C02J 177.8(4) . . . . ?
C039 C01C C02C C015 1.4(5) . . . . ?
C039 C01C C02C C02K -177.9(4) . . . . ?
C03A C01R C03G C03K 0.0(6) . . . . ?
C03B C01I C024 O007 -166.3(4) . . . . ?
C03B C01I C024 C026 14.5(6) . . . . ?
C03D C01S C03T O0 179.6(4) . . . . ?
C03D C01S C03T C03E 0.4(6) . . . . ?
C03E C01F C01O N00M -3.7(7) . . . . ?
C03E C01F C01O N00O -176.2(4) . . . . ?
C03E C01F C02F Ir02 -173.6(3) . . . . ?
C03E C01F C02F C03D 1.4(6) . . . . ?
C03F C02T C03K C03G -1.4(6) . . . . ?
C03G C01R C03A C03F -1.1(6) . . . . ?
C03H C02Q C02V C00Z -1.5(6) . . . . ?
C03I C044 C049 C03N 1.1(7) . . . . ?
C03K C02T C03F C03A 0.3(6) . . . . ?
C03L C023 C03P C02W 1.6(6) . . . . ?
C03L C03V C04E C02W 5.0(6) . . . . ?
C03N C021 C035 C03I 1.1(6) . . . . ?
C03O O00H C01Y C022 8.1(6) . . . . ?
C03O O00H C01Y C02I -176.5(4) . . . . ?
C03P C023 C03L C02L 177.4(3) . . . . ?
C03P C023 C03L C03V -0.5(5) . . . . ?
C03P C02W C04E C03V -3.9(6) . . . . ?
C03Q O009 C028 C02S -164.0(4) . . . . ?
C03Q O009 C028 C037 18.4(6) . . . . ?
C03R O00D C02I C01Y -164.2(4) . . . . ?
C03R O00D C02I C032 15.8(6) . . . . ?
C03S C02N C02R C01B 2.7(6) . . . . ?
C03T C01S C03D C02F 0.2(6) . . . . ?
C040 C02P C043 C04P -0.2(7) . . . . ?
C040 C04K C04S C04P 1.7(8) . . . . ?
C043 C02P C040 C04K -0.6(6) . . . . ?
C043 C04P C04S C04K -2.5(8) . . . . ?
C045 O00E C01S C03D -7.8(6) . . . . ?
C045 O00E C01S C03T 171.9(4) . . . . ?
C04A S004 C02U C029 -179.5(3) . . . . ?
C04A S004 C02U C2 -0.1(3) . . . . ?
C04A C04B C2 C02U -1.6(4) . . . . ?
C04B S003 C02U C029 179.7(4) . . . . ?
C04B S003 C02U C5 1.0(3) . . . . ?
C04B C04A C5 C02U 2.8(5) . . . . ?
C04D O00A C02S C028 -177.0(4) . . . . ?
C04D O00A C02S C02M 2.8(6) . . . . ?
C04E C02W C03P C023 0.6(6) . . . . ?
C04R O00C C00X C01D -135.3(5) . . . . ?
C04R O00C C00X C01H 45.7(6) . . . . ?
C04T O00B C01D C00X -35.0(7) . . . . ?
C04T O00B C01D C01A 148.0(5) . . . . ?
C0 O0 C03T C01S -158.5(7) . . . . ?
C0 O0 C03T C03E 20.7(9) . . . . ?
C5 C04A C04B S003 -1.9(5) . . . . ?
C1 O0 C03T C01S 168.9(6) . . . . ?
C1 O0 C03T C03E -12.0(8) . . . . ?
