#------------------------------------------------------------------------------
#$Date: 2021-06-05 20:40:42 +0200 (Sat 05 de Jun de 2021) $
#$Revision: 266039 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/72/7707218.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_7707218
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 F4 Ir2 N8 O4 S, 4.5(C2 H3 N)'
_chemical_formula_sum            'C131 H85.5 F4 Ir2 N12.5 O4 S'
_chemical_formula_weight         2391.07
_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                104.068(4)
_cell_angle_beta                 107.253(4)
_cell_angle_gamma                93.552(4)
_cell_formula_units_Z            2
_cell_length_a                   17.471(2)
_cell_length_b                   17.750(2)
_cell_length_c                   18.145(2)
_cell_measurement_reflns_used    9048
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.36
_cell_volume                     5157.7(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  0.0329
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            84068
_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         1.930
_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    2.671
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6349
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0899 before and 0.0440 after correction.
The Ratio of minimum to maximum transmission is 0.8514.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_description       plate
_exptl_crystal_F_000             2394
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.963
_refine_diff_density_min         -1.802
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1408
_refine_ls_number_reflns         20266
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0297
_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)+(0.0271P)²+16.3796P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0694
_refine_ls_wR_factor_ref         0.0748
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17023
_reflns_number_total             20266
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00820j2.cif
_cod_data_source_block           st39h
_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        5157.9(10)
_cod_original_formula_sum        'C131 H85.50 F4 Ir2 N12.50 O4 S'
_cod_database_code               7707218
_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   0.924
_shelx_estimated_absorpt_t_min   0.740
_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
 N1-C2
 1.15 with sigma of 0.01
 C1-N2
 1.15 with sigma of 0.01
 C3-C2 \\sim C5-C1
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C042 \\sim C041: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004 within 2A
Uanis(C049) \\sim Ueq, Uanis(C04A) \\sim Ueq, Uanis(N04B) \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.01
Uanis(N1) = Uanis(C2) = Uanis(C3) = Uanis(N2) = Uanis(C1) = Uanis(C5)
4. Others
 Fixed Sof: C049(0.5) C04A(0.5) H04G(0.5) H04H(0.5) H04I(0.5) N04B(0.5)
 N1(0.5) C2(0.5) C3(0.5) H3A(0.5) H3B(0.5) H3C(0.5) N2(0.5) C1(0.5) C5(0.5)
 H5A(0.5) H5B(0.5) H5C(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C00S(H00S), C010(H010), C011(H011), C015(H015), C017(H017), C019(H019),
 C01D(H01D), C01E(H01E), C01H(H01H), C01J(H01J), C01M(H01M), C01S(H01S),
 C01T(H01T), C01U(H01U), C01X(H01X), C01Z(H01Z), C020(H020), C022(H022),
 C025(H025), C029(H029), C02A(H02A), C02B(H02B), C02C(H02C), C02E(H02E),
 C02F(H02F), C02H(H02H), C02J(H02J), C02L(H02L), C02M(H02M), C02N(H02N),
 C02P(H02P), C02Q(H02Q), C02R(H02R), C02S(H02S), C02T(H02T), C02U(H02U),
 C02V(H02V), C02W(H02W), C02Y(H02Y), C02Z(H02Z), C030(H030), C031(H031),
 C032(H032), C033(H033), C034(H034), C035(H035), C037(H037), C038(H038),
 C03A(H03A), C03B(H03B), C03C(H03C), C03D(H03D), C03E(H03E), C03F(H03F),
 C03G(H03G), C03H(H03H), C03I(H03I), C03J(H03J), C03K(H03K), C03L(H03L),
 C03M(H03M), C03N(H03N), C03O(H03O), C03P(H03P), C03Q(H03Q), C03R(H03R),
 C03T(H03T), C03U(H03U), C03W(H03W), C03X(H03X), C041(H041), C042(H042)
5.b Idealised Me refined as rotating group:
 C03V(H03S,H03V,H03Y), C043(H04A,H04B,H04C), C044(H04D,H04E,H04F), C04A(H04G,
 H04H,H04I), C3(H3A,H3B,H3C), C5(H5A,H5B,H5C)
;
_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 0.23224(2) 0.22721(2) 0.50206(2) 0.01530(4) Uani 1 1 d . . . . .
Ir02 Ir 0.69514(2) 0.50611(2) 0.89025(2) 0.01708(4) Uani 1 1 d . . . . .
S003 S 0.13548(10) 0.08458(10) 0.72477(9) 0.0654(5) Uani 1 1 d . . . . .
F004 F 0.19789(14) 0.00709(13) 0.22630(14) 0.0307(5) Uani 1 1 d . . . . .
O005 O 0.58470(15) 0.49434(15) 0.92307(15) 0.0193(5) Uani 1 1 d . . . . .
F006 F 0.30205(14) 0.46161(14) 0.38052(15) 0.0315(5) Uani 1 1 d . . . . .
O007 O 0.29629(14) 0.28940(15) 0.62636(15) 0.0191(5) Uani 1 1 d . . . . .
O008 O 0.58510(15) 0.41858(15) 0.80786(15) 0.0202(5) Uani 1 1 d . . . . .
F009 F 0.88657(17) 0.58838(15) 0.72943(17) 0.0393(6) Uani 1 1 d . . . . .
O00A O 0.15678(15) 0.15908(15) 0.54490(16) 0.0209(6) Uani 1 1 d . . . . .
F00B F 0.94715(16) 0.58443(15) 1.16254(16) 0.0415(7) Uani 1 1 d . . . . .
N00C N 0.12940(18) 0.28095(17) 0.47200(18) 0.0176(6) Uani 1 1 d . . . . .
N00D N 0.33698(18) 0.17503(17) 0.51888(18) 0.0179(6) Uani 1 1 d . . . . .
N00E N 0.66584(18) 0.61452(17) 0.87352(19) 0.0188(6) Uani 1 1 d . . . . .
N00F N 0.00279(17) 0.26820(17) 0.39139(18) 0.0177(6) Uani 1 1 d . . . . .
N00G N 0.73404(18) 0.40381(18) 0.91090(19) 0.0195(7) Uani 1 1 d . . . . .
N00H N 0.47067(18) 0.19592(18) 0.54638(19) 0.0190(6) Uani 1 1 d . . . . .
N00I N 0.6834(2) 0.74360(19) 0.9284(2) 0.0256(7) Uani 1 1 d . . . . .
N00J N 0.77946(19) 0.29531(18) 0.86086(19) 0.0216(7) Uani 1 1 d . . . . .
C00K C 0.2992(2) 0.2980(2) 0.4681(2) 0.0172(7) Uani 1 1 d . . . . .
C00L C 0.7802(2) 0.5774(2) 0.9839(2) 0.0206(8) Uani 1 1 d . . . . .
C00M C 0.0993(2) 0.1762(2) 0.3508(2) 0.0167(7) Uani 1 1 d . . . . .
C00N C 0.1784(2) 0.1626(2) 0.3898(2) 0.0179(7) Uani 1 1 d . . . . .
C00O C 0.5390(2) 0.6086(2) 0.7549(2) 0.0216(8) Uani 1 1 d . . . . .
C00P C 0.3994(2) 0.2225(2) 0.5180(2) 0.0180(7) Uani 1 1 d . . . . .
C00Q C 0.0746(2) 0.2399(2) 0.4022(2) 0.0170(7) Uani 1 1 d . . . . .
C00R C 0.6042(2) 0.6459(2) 0.8273(2) 0.0217(8) Uani 1 1 d . . . . .
C00S C 0.5308(2) 0.5287(2) 0.7130(2) 0.0243(8) Uani 1 1 d . . . . .
H00S H 0.571169 0.498067 0.731581 0.029 Uiso 1 1 calc R U . . .
C00T C 0.5499(2) 0.4382(2) 0.8601(2) 0.0186(8) Uani 1 1 d . . . . .
C00U C 0.7797(2) 0.6593(2) 0.9946(2) 0.0215(8) Uani 1 1 d . . . . .
C00V C 0.3285(2) 0.4038(2) 0.4152(2) 0.0222(8) Uani 1 1 d . . . . .
C00W C -0.0706(2) 0.2349(2) 0.3252(2) 0.0218(8) Uani 1 1 d . . . . .
C00X C 0.0125(2) 0.3315(2) 0.4576(2) 0.0190(8) Uani 1 1 d . . . . .
C00Y C 0.4808(2) 0.6555(2) 0.7240(2) 0.0231(8) Uani 1 1 d . . . . .
C00Z C 0.1644(2) 0.0631(2) 0.2680(2) 0.0210(8) Uani 1 1 d . . . . .
C010 C 0.4167(2) 0.3555(2) 0.7750(2) 0.0184(7) Uani 1 1 d . . . . .
H010 H 0.431865 0.353464 0.728519 0.022 Uiso 1 1 calc R U . . .
C011 C 0.2733(2) 0.3570(2) 0.4314(2) 0.0208(8) Uani 1 1 d . . . . .
H011 H 0.218061 0.364686 0.417943 0.025 Uiso 1 1 calc R U . . .
C012 C 0.4696(2) 0.3966(2) 0.8503(2) 0.0200(8) Uani 1 1 d . . . . .
C013 C 0.6135(2) 0.7258(2) 0.8617(2) 0.0255(9) Uani 1 1 d . . . . .
C014 C 0.7130(2) 0.6751(2) 0.9336(2) 0.0220(8) Uani 1 1 d . . . . .
C015 C 0.8051(2) 0.5505(2) 0.8005(2) 0.0234(8) Uani 1 1 d . . . . .
H015 H 0.785552 0.599681 0.805061 0.028 Uiso 1 1 calc R U . . .
C016 C 0.3418(2) 0.3175(2) 0.7675(2) 0.0221(8) Uani 1 1 d . . . . .
C017 C 0.4654(3) 0.4948(3) 0.6459(2) 0.0283(9) Uani 1 1 d . . . . .
H017 H 0.459148 0.440315 0.619914 0.034 Uiso 1 1 calc R U . . .
C018 C 0.7185(3) 0.8194(2) 0.9849(3) 0.0296(9) Uani 1 1 d . . . . .
C019 C 0.4365(2) 0.3372(2) 0.4667(2) 0.0229(8) Uani 1 1 d . . . . .
H019 H 0.491677 0.329593 0.477986 0.028 Uiso 1 1 calc R U . . .
C01A C 0.3825(2) 0.2893(2) 0.4855(2) 0.0192(8) Uani 1 1 d . . . . .
C01B C 0.5485(2) 0.2412(2) 0.5626(2) 0.0186(8) Uani 1 1 d . . . . .
C01C C 0.7759(2) 0.3727(2) 0.8628(2) 0.0197(8) Uani 1 1 d . . . . .
C01D C 0.4092(2) 0.3957(2) 0.4318(2) 0.0240(8) Uani 1 1 d . . . . .
H01D H 0.445152 0.429444 0.419652 0.029 Uiso 1 1 calc R U . . .
C01E C 0.6648(2) 0.4252(2) 1.0502(2) 0.0222(8) Uani 1 1 d . . . . .
H01E H 0.682229 0.472469 1.040229 0.027 Uiso 1 1 calc R U . . .
C01F C 0.6754(2) 0.3525(2) 1.0046(2) 0.0202(8) Uani 1 1 d . . . . .
C01G C 0.7374(2) 0.2774(2) 0.9107(2) 0.0215(8) Uani 1 1 d . . . . .
C01H C 0.6297(3) 0.4283(3) 1.1087(2) 0.0285(9) Uani 1 1 d . . . . .
H01H H 0.621942 0.477372 1.138641 0.034 Uiso 1 1 calc R U . . .
C01I C 0.2864(2) 0.2702(2) 0.6864(2) 0.0208(8) Uani 1 1 d . . . . .
C01J C 0.8366(2) 0.7142(2) 1.0601(2) 0.0267(9) Uani 1 1 d . . . . .
H01J H 0.835966 0.768805 1.065755 0.032 Uiso 1 1 calc R U . . .
C01K C -0.0462(2) 0.3780(2) 0.4798(2) 0.0198(8) Uani 1 1 d . . . . .
C01L C 0.7777(2) 0.4960(2) 0.8335(2) 0.0191(8) Uani 1 1 d . . . . .
C01M C 0.5157(2) -0.0336(2) 0.6581(2) 0.0245(8) Uani 1 1 d . . . . .
H01M H 0.491334 -0.074814 0.672448 0.029 Uiso 1 1 calc R U . . .
C01N C 0.0920(2) 0.3404(2) 0.5063(2) 0.0181(7) Uani 1 1 d . . . . .
C01O C 0.1136(2) 0.1057(2) 0.6341(3) 0.0264(9) Uani 1 1 d . . . . .
C01P C 0.7169(2) 0.2040(2) 0.9262(2) 0.0240(8) Uani 1 1 d . . . . .
C01Q C -0.0164(2) 0.4374(2) 0.5541(2) 0.0226(8) Uani 1 1 d . . . . .
C01R C 0.3773(2) -0.0047(2) 0.5914(2) 0.0205(8) Uani 1 1 d . . . . .
C01S C 0.4168(2) 0.6188(3) 0.6531(2) 0.0274(9) Uani 1 1 d . . . . .
H01S H 0.378300 0.649292 0.630511 0.033 Uiso 1 1 calc R U . . .
C01T C 0.3729(2) 0.3639(2) 0.9114(2) 0.0283(9) Uani 1 1 d . . . . .
H01T H 0.357519 0.367004 0.957967 0.034 Uiso 1 1 calc R U . . .
C01U C 0.0552(2) 0.1345(2) 0.2716(2) 0.0209(8) Uani 1 1 d . . . . .
H01U H 0.002849 0.145779 0.246822 0.025 Uiso 1 1 calc R U . . .
C01V C 0.8088(2) 0.4234(2) 0.8245(2) 0.0209(8) Uani 1 1 d . . . . .
C01W C 0.0687(2) 0.4509(2) 0.6029(2) 0.0225(8) Uani 1 1 d . . . . .
C01X C -0.1192(2) 0.1722(2) 0.3282(2) 0.0242(8) Uani 1 1 d . . . . .
H01X H -0.103503 0.150033 0.372183 0.029 Uiso 1 1 calc R U . . .
C01Y C 0.4661(2) 0.0125(2) 0.6174(2) 0.0214(8) Uani 1 1 d . . . . .
C01Z C 0.3201(2) 0.3234(2) 0.8371(2) 0.0280(9) Uani 1 1 d . . . . .
H01Z H 0.268337 0.299249 0.832779 0.034 Uiso 1 1 calc R U . . .
C020 C -0.0726(3) 0.4831(2) 0.5777(3) 0.0271(9) Uani 1 1 d . . . . .
H020 H -0.054255 0.524349 0.626153 0.033 Uiso 1 1 calc R U . . .
C021 C 0.6541(2) 0.2822(2) 1.0227(2) 0.0242(8) Uani 1 1 d . . . . .
C022 C 0.4484(2) 0.4000(2) 0.9188(2) 0.0237(8) Uani 1 1 d . . . . .
H022 H 0.485242 0.426916 0.970239 0.028 Uiso 1 1 calc R U . . .
C023 C 0.4522(2) 0.1263(2) 0.5648(2) 0.0193(8) Uani 1 1 d . . . . .
C024 C 0.7121(2) 0.3461(2) 0.9429(2) 0.0208(8) Uani 1 1 d . . . . .
C025 C 0.6451(2) 0.3553(2) 0.6392(3) 0.0277(9) Uani 1 1 d . . . . .
H025 H 0.663191 0.401228 0.683122 0.033 Uiso 1 1 calc R U . . .
C026 C 0.1699(2) 0.1611(2) 0.6178(2) 0.0213(8) Uani 1 1 d . . . . .
C027 C 0.1247(2) 0.4044(2) 0.5778(2) 0.0207(8) Uani 1 1 d . . . . .
C028 C 0.4874(2) 0.7386(2) 0.7661(2) 0.0240(8) Uani 1 1 d . . . . .
C029 C 0.5748(2) 0.3067(2) 0.6282(2) 0.0222(8) Uani 1 1 d . . . . .
H029 H 0.545344 0.318155 0.665048 0.027 Uiso 1 1 calc R U . . .
C02A C 0.2076(2) 0.4241(2) 0.6208(2) 0.0260(9) Uani 1 1 d . . . . .
H02A H 0.245144 0.395660 0.601264 0.031 Uiso 1 1 calc R U . . .
C02B C 0.0883(2) 0.0768(2) 0.2294(2) 0.0227(8) Uani 1 1 d . . . . .
H02B H 0.059381 0.047648 0.175741 0.027 Uiso 1 1 calc R U . . .
C02C C -0.1531(3) 0.4699(2) 0.5328(3) 0.0315(10) Uani 1 1 d . . . . .
H02C H -0.189627 0.500979 0.551051 0.038 Uiso 1 1 calc R U . . .
C02D C 0.3285(2) 0.0442(2) 0.5526(2) 0.0194(8) Uani 1 1 d . . . . .
C02E C 0.2095(2) 0.1033(2) 0.3458(2) 0.0207(8) Uani 1 1 d . . . . .
H02E H 0.261642 0.090719 0.369447 0.025 Uiso 1 1 calc R U . . .
C02F C 0.8660(2) 0.4082(2) 0.7852(2) 0.0241(8) Uani 1 1 d . . . . .
H02F H 0.886635 0.359526 0.780394 0.029 Uiso 1 1 calc R U . . .
C02G C 0.3692(2) 0.1137(2) 0.5461(2) 0.0179(7) Uani 1 1 d . . . . .
C02H C 0.8934(2) 0.6891(2) 1.1161(3) 0.0304(9) Uani 1 1 d . . . . .
H02H H 0.932859 0.725547 1.160328 0.036 Uiso 1 1 calc R U . . .
C02I C 0.8607(3) 0.5330(2) 0.7612(3) 0.0267(9) Uani 1 1 d . . . . .
C02J C 0.5893(2) 0.0866(2) 0.6192(3) 0.0260(9) Uani 1 1 d . . . . .
H02J H 0.614998 0.127719 0.605807 0.031 Uiso 1 1 calc R U . . .
C02K C 0.5044(2) 0.0757(2) 0.5996(2) 0.0201(8) Uani 1 1 d . . . . .
C02L C 0.1000(3) 0.5103(2) 0.6765(2) 0.0295(9) Uani 1 1 d . . . . .
H02L H 0.063763 0.540461 0.696454 0.035 Uiso 1 1 calc R U . . .
C02M C -0.0912(2) 0.2674(2) 0.2609(2) 0.0268(9) Uani 1 1 d . . . . .
H02M H -0.056367 0.309741 0.259077 0.032 Uiso 1 1 calc R U . . .
C02N C 0.2076(2) -0.0450(2) 0.5283(2) 0.0249(8) Uani 1 1 d . . . . .
H02N H 0.150541 -0.059521 0.505931 0.030 Uiso 1 1 calc R U . . .
C02O C 0.8144(2) 0.2434(2) 0.8101(3) 0.0247(9) Uani 1 1 d . . . . .
C02P C 0.4083(2) 0.5405(3) 0.6159(3) 0.0299(9) Uani 1 1 d . . . . .
H02P H 0.363178 0.517131 0.569336 0.036 Uiso 1 1 calc R U . . .
C02Q C 0.2438(2) 0.0219(2) 0.5196(2) 0.0224(8) Uani 1 1 d . . . . .
H02Q H 0.211525 0.053337 0.491114 0.027 Uiso 1 1 calc R U . . .
C02R C 0.8379(2) 0.5534(2) 1.0422(2) 0.0243(8) Uani 1 1 d . . . . .
H02R H 0.840117 0.499209 1.037686 0.029 Uiso 1 1 calc R U . . .
C02S C 0.6478(3) 0.1360(2) 0.9941(3) 0.0295(9) Uani 1 1 d . . . . .
H02S H 0.617152 0.136598 1.029554 0.035 Uiso 1 1 calc R U . . .
C02T C -0.1811(2) 0.4115(2) 0.4611(3) 0.0316(10) Uani 1 1 d . . . . .
H02T H -0.236881 0.402626 0.430303 0.038 Uiso 1 1 calc R U . . .
C02U C 0.2546(2) -0.0915(2) 0.5699(3) 0.0267(9) Uani 1 1 d . . . . .
H02U H 0.229359 -0.136917 0.577009 0.032 Uiso 1 1 calc R U . . .
C02V C 0.7810(3) 0.8629(3) 0.9749(3) 0.0375(11) Uani 1 1 d . . . . .
H02V H 0.800280 0.843914 0.931020 0.045 Uiso 1 1 calc R U . . .
C02W C 0.2356(3) 0.4836(2) 0.6905(3) 0.0332(10) Uani 1 1 d . . . . .
H02W H 0.291981 0.496210 0.718818 0.040 Uiso 1 1 calc R U . . .
C02X C 0.8914(2) 0.6093(2) 1.1059(2) 0.0278(9) Uani 1 1 d . . . . .
C02Y C 0.6181(3) 0.2882(3) 1.0833(3) 0.0335(10) Uani 1 1 d . . . . .
H02Y H 0.602205 0.242045 1.096073 0.040 Uiso 1 1 calc R U . . .
C02Z C 0.5915(2) 0.2220(2) 0.5098(2) 0.0243(8) Uani 1 1 d . . . . .
H02Z H 0.572953 0.176606 0.465258 0.029 Uiso 1 1 calc R U . . .
C030 C 0.6356(2) 0.0391(2) 0.6572(3) 0.0311(10) Uani 1 1 d . . . . .
H030 H 0.692804 0.046808 0.669401 0.037 Uiso 1 1 calc R U . . .
C031 C 0.3373(2) -0.0717(2) 0.6005(2) 0.0244(8) Uani 1 1 d . . . . .
H031 H 0.368445 -0.104005 0.628668 0.029 Uiso 1 1 calc R U . . .
C032 C 0.5983(2) -0.0208(2) 0.6778(3) 0.0292(9) Uani 1 1 d . . . . .
H032 H 0.630273 -0.052838 0.705620 0.035 Uiso 1 1 calc R U . . .
C033 C 0.6890(2) 0.3372(2) 0.5866(3) 0.0294(9) Uani 1 1 d . . . . .
H033 H 0.736923 0.370694 0.594298 0.035 Uiso 1 1 calc R U . . .
C034 C 0.6892(3) 0.8463(3) 1.0476(3) 0.0403(11) Uani 1 1 d . . . . .
H034 H 0.646562 0.815313 1.053974 0.048 Uiso 1 1 calc R U . . .
C035 C 0.4317(3) 0.8613(3) 0.7821(3) 0.0338(10) Uani 1 1 d . . . . .
H035 H 0.388402 0.889784 0.765704 0.041 Uiso 1 1 calc R U . . .
C036 C 0.5560(3) 0.7755(2) 0.8340(3) 0.0289(9) Uani 1 1 d . . . . .
C037 C -0.1290(2) 0.3662(2) 0.4340(3) 0.0268(9) Uani 1 1 d . . . . .
H037 H -0.148642 0.326724 0.384195 0.032 Uiso 1 1 calc R U . . .
C038 C 0.6055(3) 0.3594(3) 1.1241(3) 0.0334(10) Uani 1 1 d . . . . .
H038 H 0.579731 0.361755 1.163743 0.040 Uiso 1 1 calc R U . . .
C039 C 0.6726(2) 0.2075(2) 0.9808(2) 0.0251(9) Uani 1 1 d . . . . .
C03A C 0.8853(3) 0.2159(2) 0.8420(3) 0.0327(10) Uani 1 1 d . . . . .
H03A H 0.912494 0.231088 0.898196 0.039 Uiso 1 1 calc R U . . .
C03B C 0.1810(3) 0.5256(3) 0.7198(3) 0.0373(11) Uani 1 1 d . . . . .
H03B H 0.199851 0.564833 0.769724 0.045 Uiso 1 1 calc R U . . .
C03C C -0.2131(3) 0.1748(3) 0.2027(3) 0.0378(11) Uani 1 1 d . . . . .
H03C H -0.262972 0.154538 0.160748 0.045 Uiso 1 1 calc R U . . .
C03D C -0.1637(3) 0.2370(3) 0.1994(3) 0.0355(10) Uani 1 1 d . . . . .
H03D H -0.179334 0.258773 0.155130 0.043 Uiso 1 1 calc R U . . .
C03E C 0.7345(3) 0.1307(2) 0.8884(3) 0.0317(10) Uani 1 1 d . . . . .
H03E H 0.763668 0.128081 0.851405 0.038 Uiso 1 1 calc R U . . .
C03F C -0.1913(3) 0.1419(3) 0.2660(3) 0.0343(10) Uani 1 1 d . . . . .
H03F H -0.225459 0.098614 0.266998 0.041 Uiso 1 1 calc R U . . .
C03G C 0.8929(2) 0.4638(2) 0.7532(3) 0.0267(9) Uani 1 1 d . . . . .
H03G H 0.932195 0.454576 0.726605 0.032 Uiso 1 1 calc R U . . .
C03H C 0.6666(3) 0.0660(3) 0.9576(3) 0.0354(10) Uani 1 1 d . . . . .
H03H H 0.649966 0.019133 0.968687 0.042 Uiso 1 1 calc R U . . .
C03I C 0.7755(3) 0.2228(2) 0.7275(3) 0.0290(9) Uani 1 1 d . . . . .
H03I H 0.726755 0.242312 0.706111 0.035 Uiso 1 1 calc R U . . .
C03J C 0.2303(2) 0.2095(2) 0.6843(2) 0.0282(9) Uani 1 1 d . . . . .
H03J H 0.233878 0.200116 0.734432 0.034 Uiso 1 1 calc R U . . .
C03K C 0.6627(2) 0.2705(3) 0.5231(3) 0.0291(9) Uani 1 1 d . . . . .
H03K H 0.693670 0.257471 0.487909 0.035 Uiso 1 1 calc R U . . .
C03L C 0.0399(3) 0.0659(3) 0.5825(3) 0.0396(11) Uani 1 1 d . . . . .
H03L H 0.016066 0.070299 0.529626 0.047 Uiso 1 1 calc R U . . .
C03M C 0.5006(3) 0.8984(3) 0.8451(3) 0.0421(12) Uani 1 1 d . . . . .
H03M H 0.505705 0.952887 0.870398 0.051 Uiso 1 1 calc R U . . .
C03N C 0.9166(3) 0.1650(3) 0.7898(4) 0.0432(13) Uani 1 1 d . . . . .
H03N H 0.964390 0.143942 0.810827 0.052 Uiso 1 1 calc R U . . .
C03O C 0.7099(3) 0.0634(3) 0.9046(3) 0.0370(11) Uani 1 1 d . . . . .
H03O H 0.722713 0.014593 0.879229 0.044 Uiso 1 1 calc R U . . .
C03P C 0.4257(3) 0.7836(3) 0.7431(3) 0.0289(9) Uani 1 1 d . . . . .
H03P H 0.378294 0.759330 0.699190 0.035 Uiso 1 1 calc R U . . .
C03Q C 0.0471(3) 0.0226(3) 0.6936(3) 0.0469(13) Uani 1 1 d . . . . .
H03Q H 0.030863 -0.004893 0.726618 0.056 Uiso 1 1 calc R U . . .
C03R C 0.5619(3) 0.8562(3) 0.8711(3) 0.0412(12) Uani 1 1 d . . . . .
H03R H 0.608913 0.882015 0.914724 0.049 Uiso 1 1 calc R U . . .
C03S C -0.0552(3) 0.3756(3) 0.0698(4) 0.0514(14) Uani 1 1 d . . . . .
C03T C 0.8154(3) 0.9356(3) 1.0306(3) 0.0493(13) Uani 1 1 d . . . . .
H03T H 0.859249 0.966125 1.025617 0.059 Uiso 1 1 calc R U . . .
C03U C 0.0034(3) 0.0165(3) 0.6189(3) 0.0443(12) Uani 1 1 d . . . . .
H03U H -0.046812 -0.016970 0.591867 0.053 Uiso 1 1 calc R U . . .
C03V C -0.0186(4) -0.2843(3) 0.3347(3) 0.0492(13) Uani 1 1 d . . . . .
H03S H -0.025676 -0.250931 0.298049 0.074 Uiso 1 1 calc R U . . .
H03V H -0.071047 -0.299918 0.340066 0.074 Uiso 1 1 calc R U . . .
H03Y H 0.003167 -0.331279 0.313206 0.074 Uiso 1 1 calc R U . . .
C03W C 0.8782(3) 0.1454(3) 0.7082(3) 0.0440(13) Uani 1 1 d . . . . .
H03W H 0.900644 0.111879 0.673323 0.053 Uiso 1 1 calc R U . . .
C03X C 0.8081(3) 0.1735(3) 0.6765(3) 0.0381(11) Uani 1 1 d . . . . .
H03X H 0.782110 0.159476 0.620037 0.046 Uiso 1 1 calc R U . . .
C03Y C 0.0362(4) -0.2420(3) 0.4112(3) 0.0467(13) Uani 1 1 d . . . . .
N03Z N 0.0789(4) -0.2075(3) 0.4720(3) 0.087(2) Uani 1 1 d . . . . .
N040 N -0.1009(4) 0.3538(4) 0.0959(5) 0.090(2) Uani 1 1 d . . . . .
C041 C 0.7228(4) 0.9191(3) 1.1014(3) 0.0557(12) Uani 1 1 d . U . . .
H041 H 0.702441 0.938833 1.144279 0.067 Uiso 1 1 calc R U . . .
C042 C 0.7852(4) 0.9626(3) 1.0925(3) 0.0587(13) Uani 1 1 d . U . . .
H042 H 0.808224 1.012268 1.129854 0.070 Uiso 1 1 calc R U . . .
C043 C 0.0020(4) 0.4050(4) 0.0371(4) 0.0613(16) Uani 1 1 d . . . . .
H04A H -0.026437 0.408428 -0.017071 0.092 Uiso 1 1 calc R U . . .
H04B H 0.042394 0.369366 0.034768 0.092 Uiso 1 1 calc R U . . .
H04C H 0.029035 0.457233 0.071332 0.092 Uiso 1 1 calc R U . . .
C044 C 0.4903(5) 0.8191(4) 1.2055(4) 0.077(2) Uani 1 1 d . . . . .
H04D H 0.473352 0.772983 1.158771 0.115 Uiso 1 1 calc R U . . .
H04E H 0.442286 0.838543 1.216265 0.115 Uiso 1 1 calc R U . . .
H04F H 0.523612 0.804463 1.252373 0.115 Uiso 1 1 calc R U . . .
C046 C 0.5369(5) 0.8799(5) 1.1896(4) 0.078(2) Uani 1 1 d . . . . .
N047 N 0.5738(6) 0.9297(5) 1.1785(6) 0.124(3) Uani 1 1 d . . . . .
C049 C 1.0351(7) 0.8907(6) 0.9982(6) 0.046(2) Uani 0.5 1 d . U P . .
C04A C 1.0682(7) 0.8536(6) 0.9421(5) 0.047(3) Uani 0.5 1 d . U P . .
H04G H 1.068865 0.885649 0.905186 0.071 Uiso 0.5 1 calc R U P . .
H04H H 1.035666 0.802344 0.911904 0.071 Uiso 0.5 1 calc R U P . .
H04I H 1.123688 0.846363 0.968978 0.071 Uiso 0.5 1 calc R U P . .
N04B N 1.0139(6) 0.9224(7) 1.0437(7) 0.083(4) Uani 0.5 1 d . U P . .
N1 N 0.2167(11) 0.2479(8) 0.2298(10) 0.084(2) Uani 0.5 1 d D . P A 1
C2 C 0.1547(13) 0.2491(19) 0.1826(14) 0.084(2) Uani 0.5 1 d D . P A 1
C3 C 0.0875(10) 0.2544(7) 0.1182(9) 0.084(2) Uani 0.5 1 d D . P A 1
H3A H 0.104551 0.253375 0.071214 0.126 Uiso 0.5 1 calc R U P A 1
H3B H 0.066357 0.303560 0.133830 0.126 Uiso 0.5 1 calc R U P A 1
H3C H 0.045123 0.209894 0.105081 0.126 Uiso 0.5 1 calc R U P A 1
N2 N 0.3129(9) 0.2218(6) 0.2710(7) 0.084(2) Uani 0.5 1 d D . P B 2
C1 C 0.2494(10) 0.2349(10) 0.2318(10) 0.084(2) Uani 0.5 1 d D . P B 2
C5 C 0.1707(13) 0.2480(19) 0.1797(14) 0.084(2) Uani 0.5 1 d D . P B 2
H5A H 0.141246 0.197836 0.142334 0.126 Uiso 0.5 1 calc R U P B 2
H5B H 0.180632 0.284163 0.149301 0.126 Uiso 0.5 1 calc R U P B 2
H5C H 0.138413 0.270666 0.213100 0.126 Uiso 0.5 1 calc R U P B 2
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'
F F 0.0171 0.0103 '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
O00A Ir01 O007 87.61(9) . . ?
N00C Ir01 O007 104.46(11) . . ?
N00C Ir01 O00A 82.39(11) . . ?
N00D Ir01 O007 80.37(11) . . ?
N00D Ir01 O00A 103.28(11) . . ?
N00D Ir01 N00C 172.84(12) . . ?
C00K Ir01 O007 89.52(12) . . ?
C00K Ir01 O00A 175.13(12) . . ?
C00K Ir01 N00C 94.54(13) . . ?
C00K Ir01 N00D 80.08(13) . . ?
C00N Ir01 O007 175.19(12) . . ?
C00N Ir01 O00A 91.11(12) . . ?
C00N Ir01 N00C 79.95(13) . . ?
C00N Ir01 N00D 95.42(13) . . ?
C00N Ir01 C00K 92.07(14) . . ?
O005 Ir02 O008 58.94(9) . . ?
O005 Ir02 C00T 29.59(10) . . ?
O008 Ir02 C00T 29.41(10) . . ?
N00E Ir02 O005 86.86(11) . . ?
N00E Ir02 O008 104.51(11) . . ?
N00E Ir02 C00T 97.82(12) . . ?
N00G Ir02 O005 96.88(11) . . ?
N00G Ir02 O008 80.12(11) . . ?
N00G Ir02 N00E 175.15(12) . . ?
N00G Ir02 C00T 86.92(12) . . ?
C00L Ir02 O005 107.90(12) . . ?
C00L Ir02 O008 165.16(13) . . ?
C00L Ir02 N00E 80.11(14) . . ?
C00L Ir02 N00G 95.76(14) . . ?
C00L Ir02 C00T 136.84(13) . . ?
C00L Ir02 C01L 87.27(15) . . ?
C01L Ir02 O005 164.80(12) . . ?
C01L Ir02 O008 105.89(12) . . ?
C01L Ir02 N00E 96.97(14) . . ?
C01L Ir02 N00G 80.21(14) . . ?
C01L Ir02 C00T 135.28(13) . . ?
C03Q S003 C01O 91.7(2) . . ?
C00T O005 Ir02 92.3(2) . . ?
C01I O007 Ir01 124.8(2) . . ?
C00T O008 Ir02 89.2(2) . . ?
C026 O00A Ir01 124.5(2) . . ?
C00Q N00C Ir01 112.3(2) . . ?
C00Q N00C C01N 106.6(3) . . ?
C01N N00C Ir01 140.1(2) . . ?
C00P N00D Ir01 111.5(2) . . ?
C00P N00D C02G 106.5(3) . . ?
C02G N00D Ir01 140.4(2) . . ?
C00R N00E Ir02 140.1(3) . . ?
C014 N00E Ir02 112.2(2) . . ?
C014 N00E C00R 106.5(3) . . ?
C00Q N00F C00W 125.5(3) . . ?
C00Q N00F C00X 107.3(3) . . ?
C00X N00F C00W 127.1(3) . . ?
C01C N00G Ir02 112.1(2) . . ?
C01C N00G C024 107.4(3) . . ?
C024 N00G Ir02 137.5(3) . . ?
C00P N00H C01B 122.6(3) . . ?
C00P N00H C023 107.1(3) . . ?
C023 N00H C01B 129.8(3) . . ?
C013 N00I C018 127.7(3) . . ?
C014 N00I C013 107.5(3) . . ?
C014 N00I C018 124.7(3) . . ?
C01C N00J C01G 107.4(3) . . ?
C01C N00J C02O 123.9(3) . . ?
C01G N00J C02O 128.5(3) . . ?
C011 C00K Ir01 126.7(3) . . ?
C011 C00K C01A 117.0(3) . . ?
C01A C00K Ir01 116.3(3) . . ?
C00U C00L Ir02 117.1(3) . . ?
C02R C00L Ir02 125.2(3) . . ?
C02R C00L C00U 117.7(3) . . ?
C00N C00M C00Q 111.1(3) . . ?
C01U C00M C00N 122.1(3) . . ?
C01U C00M C00Q 126.7(3) . . ?
C00M C00N Ir01 116.8(3) . . ?
C02E C00N Ir01 126.6(3) . . ?
C02E C00N C00M 116.5(3) . . ?
C00S C00O C00R 123.1(4) . . ?
C00S C00O C00Y 119.2(4) . . ?
C00Y C00O C00R 117.7(3) . . ?
N00D C00P N00H 110.9(3) . . ?
N00D C00P C01A 118.6(3) . . ?
N00H C00P C01A 130.5(3) . . ?
N00C C00Q N00F 110.9(3) . . ?
N00C C00Q C00M 118.4(3) . . ?
N00F C00Q C00M 130.7(3) . . ?
N00E C00R C00O 130.4(3) . . ?
C013 C00R N00E 109.0(3) . . ?
C013 C00R C00O 120.6(4) . . ?
C00O C00S H00S 119.5 . . ?
C017 C00S C00O 120.9(4) . . ?
C017 C00S H00S 119.5 . . ?
O005 C00T Ir02 58.09(18) . . ?
O005 C00T C012 119.1(3) . . ?
O008 C00T Ir02 61.38(18) . . ?
O008 C00T O005 119.3(3) . . ?
O008 C00T C012 121.6(3) . . ?
C012 C00T Ir02 174.2(3) . . ?
C00L C00U C014 111.5(3) . . ?
C01J C00U C00L 121.2(4) . . ?
C01J C00U C014 127.3(4) . . ?
F006 C00V C011 118.5(3) . . ?
F006 C00V C01D 117.8(3) . . ?
C01D C00V C011 123.7(3) . . ?
C01X C00W N00F 118.9(4) . . ?
C01X C00W C02M 121.7(4) . . ?
C02M C00W N00F 119.4(4) . . ?
N00F C00X C01K 130.2(3) . . ?
C01N C00X N00F 106.7(3) . . ?
C01N C00X C01K 123.0(3) . . ?
C00O C00Y C028 120.7(4) . . ?
C01S C00Y C00O 117.7(4) . . ?
C01S C00Y C028 121.7(4) . . ?
F004 C00Z C02B 117.9(3) . . ?
F004 C00Z C02E 118.1(3) . . ?
C02B C00Z C02E 124.0(3) . . ?
C012 C010 H010 119.8 . . ?
C016 C010 H010 119.8 . . ?
C016 C010 C012 120.3(3) . . ?
C00K C011 H011 120.2 . . ?
C00V C011 C00K 119.6(3) . . ?
C00V C011 H011 120.2 . . ?
C010 C012 C00T 121.5(3) . . ?
C022 C012 C00T 118.0(3) . . ?
C022 C012 C010 120.5(3) . . ?
N00I C013 C036 129.7(4) . . ?
C00R C013 N00I 106.3(3) . . ?
C00R C013 C036 123.7(4) . . ?
N00E C014 N00I 110.6(3) . . ?
N00E C014 C00U 118.8(3) . . ?
N00I C014 C00U 130.4(4) . . ?
C01L C015 H015 120.2 . . ?
C02I C015 H015 120.2 . . ?
C02I C015 C01L 119.5(4) . . ?
C010 C016 C01I 120.0(3) . . ?
C010 C016 C01Z 118.5(4) . . ?
C01Z C016 C01I 121.5(3) . . ?
C00S C017 H017 120.2 . . ?
C00S C017 C02P 119.7(4) . . ?
C02P C017 H017 120.2 . . ?
C02V C018 N00I 119.0(4) . . ?
C034 C018 N00I 119.4(4) . . ?
C034 C018 C02V 121.6(4) . . ?
C01A C019 H019 120.2 . . ?
C01D C019 H019 120.2 . . ?
C01D C019 C01A 119.7(3) . . ?
C00K C01A C00P 110.9(3) . . ?
C019 C01A C00K 121.7(3) . . ?
C019 C01A C00P 127.1(3) . . ?
C029 C01B N00H 118.4(3) . . ?
C02Z C01B N00H 119.7(3) . . ?
C02Z C01B C029 121.7(3) . . ?
N00G C01C N00J 109.9(3) . . ?
N00G C01C C01V 117.8(3) . . ?
N00J C01C C01V 132.3(3) . . ?
C00V C01D C019 118.3(4) . . ?
C00V C01D H01D 120.9 . . ?
C019 C01D H01D 120.9 . . ?
C01F C01E H01E 119.8 . . ?
C01H C01E H01E 119.8 . . ?
C01H C01E C01F 120.4(4) . . ?
C01E C01F C021 119.9(3) . . ?
C01E C01F C024 122.6(3) . . ?
C021 C01F C024 117.3(3) . . ?
N00J C01G C01P 131.2(3) . . ?
C024 C01G N00J 106.0(3) . . ?
C024 C01G C01P 122.7(4) . . ?
C01E C01H H01H 120.1 . . ?
C01E C01H C038 119.8(4) . . ?
C038 C01H H01H 120.1 . . ?
O007 C01I C016 116.2(3) . . ?
O007 C01I C03J 126.6(4) . . ?
C03J C01I C016 117.2(3) . . ?
C00U C01J H01J 120.0 . . ?
C02H C01J C00U 120.0(4) . . ?
C02H C01J H01J 120.0 . . ?
C01Q C01K C00X 115.8(3) . . ?
C037 C01K C00X 124.1(4) . . ?
C037 C01K C01Q 120.1(3) . . ?
C015 C01L Ir02 127.1(3) . . ?
C015 C01L C01V 117.7(3) . . ?
C01V C01L Ir02 115.2(3) . . ?
C01Y C01M H01M 119.1 . . ?
C032 C01M H01M 119.1 . . ?
C032 C01M C01Y 121.7(4) . . ?
N00C C01N C027 129.9(3) . . ?
C00X C01N N00C 108.5(3) . . ?
C00X C01N C027 121.6(3) . . ?
C026 C01O S003 121.8(3) . . ?
C03L C01O S003 111.2(3) . . ?
C03L C01O C026 127.0(4) . . ?
C039 C01P C01G 115.8(4) . . ?
C03E C01P C01G 124.7(4) . . ?
C03E C01P C039 119.4(4) . . ?
C01K C01Q C01W 121.3(3) . . ?
C020 C01Q C01K 117.0(4) . . ?
C020 C01Q C01W 121.7(4) . . ?
C02D C01R C01Y 120.6(3) . . ?
C031 C01R C01Y 121.9(3) . . ?
C031 C01R C02D 117.4(3) . . ?
C00Y C01S H01S 119.1 . . ?
C02P C01S C00Y 121.8(4) . . ?
C02P C01S H01S 119.1 . . ?
C01Z C01T H01T 119.8 . . ?
C01Z C01T C022 120.4(4) . . ?
C022 C01T H01T 119.8 . . ?
C00M C01U H01U 120.1 . . ?
C02B C01U C00M 119.8(3) . . ?
C02B C01U H01U 120.1 . . ?
C01L C01V C01C 111.7(3) . . ?
C02F C01V C01C 127.1(4) . . ?
C02F C01V C01L 121.2(3) . . ?
C027 C01W C01Q 120.8(3) . . ?
C02L C01W C01Q 122.4(4) . . ?
C02L C01W C027 116.8(4) . . ?
C00W C01X H01X 120.5 . . ?
C00W C01X C03F 119.0(4) . . ?
C03F C01X H01X 120.5 . . ?
C01M C01Y C01R 121.6(4) . . ?
C01M C01Y C02K 117.9(3) . . ?
C02K C01Y C01R 120.5(3) . . ?
C016 C01Z H01Z 119.6 . . ?
C01T C01Z C016 120.8(4) . . ?
C01T C01Z H01Z 119.6 . . ?
C01Q C020 H020 119.0 . . ?
C02C C020 C01Q 122.0(4) . . ?
C02C C020 H020 119.0 . . ?
C01F C021 C039 119.9(3) . . ?
C02Y C021 C01F 117.6(4) . . ?
C02Y C021 C039 122.5(4) . . ?
C012 C022 H022 120.3 . . ?
C01T C022 C012 119.4(4) . . ?
C01T C022 H022 120.3 . . ?
N00H C023 C02K 130.6(3) . . ?
C02G C023 N00H 106.3(3) . . ?
C02G C023 C02K 123.1(3) . . ?
N00G C024 C01F 128.9(3) . . ?
C01G C024 N00G 109.2(3) . . ?
C01G C024 C01F 121.7(3) . . ?
C029 C025 H025 119.8 . . ?
C033 C025 H025 119.8 . . ?
C033 C025 C029 120.5(4) . . ?
O00A C026 C01O 116.0(3) . . ?
O00A C026 C03J 127.5(3) . . ?
C03J C026 C01O 116.5(4) . . ?
C01W C027 C01N 116.8(3) . . ?
C02A C027 C01N 123.4(3) . . ?
C02A C027 C01W 119.8(4) . . ?
C036 C028 C00Y 120.4(4) . . ?
C03P C028 C00Y 121.8(4) . . ?
C03P C028 C036 117.8(4) . . ?
C01B C029 C025 118.7(4) . . ?
C01B C029 H029 120.7 . . ?
C025 C029 H029 120.7 . . ?
C027 C02A H02A 119.4 . . ?
C02W C02A C027 121.2(4) . . ?
C02W C02A H02A 119.4 . . ?
C00Z C02B C01U 117.6(3) . . ?
C00Z C02B H02B 121.2 . . ?
C01U C02B H02B 121.2 . . ?
C020 C02C H02C 119.9 . . ?
C020 C02C C02T 120.2(4) . . ?
C02T C02C H02C 119.9 . . ?
C01R C02D C02G 117.3(3) . . ?
C02Q C02D C01R 119.8(3) . . ?
C02Q C02D C02G 122.8(3) . . ?
C00N C02E H02E 120.1 . . ?
C00Z C02E C00N 119.8(3) . . ?
C00Z C02E H02E 120.1 . . ?
C01V C02F H02F 120.0 . . ?
C03G C02F C01V 120.1(4) . . ?
C03G C02F H02F 120.0 . . ?
N00D C02G C02D 129.4(3) . . ?
C023 C02G N00D 109.1(3) . . ?
C023 C02G C02D 121.4(3) . . ?
C01J C02H H02H 121.0 . . ?
C01J C02H C02X 118.0(4) . . ?
C02X C02H H02H 121.0 . . ?
F009 C02I C015 118.0(4) . . ?
F009 C02I C03G 118.2(3) . . ?
C03G C02I C015 123.8(4) . . ?
C02K C02J H02J 119.4 . . ?
C030 C02J H02J 119.4 . . ?
C030 C02J C02K 121.2(4) . . ?
C01Y C02K C023 116.3(3) . . ?
C02J C02K C01Y 119.1(3) . . ?
C02J C02K C023 124.5(4) . . ?
C01W C02L H02L 119.0 . . ?
C03B C02L C01W 122.0(4) . . ?
C03B C02L H02L 119.0 . . ?
C00W C02M H02M 120.6 . . ?
C03D C02M C00W 118.7(4) . . ?
C03D C02M H02M 120.6 . . ?
C02Q C02N H02N 120.0 . . ?
C02Q C02N C02U 120.1(4) . . ?
C02U C02N H02N 120.0 . . ?
C03A C02O N00J 120.9(4) . . ?
C03A C02O C03I 120.7(4) . . ?
C03I C02O N00J 118.3(4) . . ?
C017 C02P H02P 119.8 . . ?
C01S C02P C017 120.5(4) . . ?
C01S C02P H02P 119.8 . . ?
C02D C02Q H02Q 119.7 . . ?
C02N C02Q C02D 120.5(4) . . ?
C02N C02Q H02Q 119.7 . . ?
C00L C02R H02R 120.5 . . ?
C02X C02R C00L 119.1(4) . . ?
C02X C02R H02R 120.5 . . ?
C039 C02S H02S 119.0 . . ?
C03H C02S H02S 119.0 . . ?
C03H C02S C039 122.1(4) . . ?
C02C C02T H02T 119.7 . . ?
C037 C02T C02C 120.6(4) . . ?
C037 C02T H02T 119.7 . . ?
C02N C02U H02U 119.9 . . ?
C031 C02U C02N 120.1(4) . . ?
C031 C02U H02U 119.9 . . ?
C018 C02V H02V 120.7 . . ?
C018 C02V C03T 118.6(5) . . ?
C03T C02V H02V 120.7 . . ?
C02A C02W H02W 120.1 . . ?
C02A C02W C03B 119.8(4) . . ?
C03B C02W H02W 120.1 . . ?
F00B C02X C02H 117.8(4) . . ?
C02R C02X F00B 118.1(4) . . ?
C02R C02X C02H 124.1(4) . . ?
C021 C02Y H02Y 119.5 . . ?
C038 C02Y C021 120.9(4) . . ?
C038 C02Y H02Y 119.5 . . ?
C01B C02Z H02Z 120.7 . . ?
C01B C02Z C03K 118.5(4) . . ?
C03K C02Z H02Z 120.7 . . ?
C02J C030 H030 120.2 . . ?
C02J C030 C032 119.6(4) . . ?
C032 C030 H030 120.2 . . ?
C01R C031 H031 119.1 . . ?
C02U C031 C01R 121.9(4) . . ?
C02U C031 H031 119.1 . . ?
C01M C032 C030 120.4(4) . . ?
C01M C032 H032 119.8 . . ?
C030 C032 H032 119.8 . . ?
C025 C033 H033 120.2 . . ?
C03K C033 C025 119.6(4) . . ?
C03K C033 H033 120.2 . . ?
C018 C034 H034 120.4 . . ?
C018 C034 C041 119.2(5) . . ?
C041 C034 H034 120.4 . . ?
C03M C035 H035 119.9 . . ?
C03P C035 H035 119.9 . . ?
C03P C035 C03M 120.2(4) . . ?
C028 C036 C013 116.4(4) . . ?
C03R C036 C013 124.7(4) . . ?
C03R C036 C028 118.9(4) . . ?
C01K C037 H037 119.9 . . ?
C02T C037 C01K 120.2(4) . . ?
C02T C037 H037 119.9 . . ?
C01H C038 H038 119.4 . . ?
C02Y C038 C01H 121.3(4) . . ?
C02Y C038 H038 119.4 . . ?
C01P C039 C021 121.6(4) . . ?
C02S C039 C01P 117.3(4) . . ?
C02S C039 C021 121.1(4) . . ?
C02O C03A H03A 120.7 . . ?
C02O C03A C03N 118.7(5) . . ?
C03N C03A H03A 120.7 . . ?
C02L C03B C02W 120.0(4) . . ?
C02L C03B H03B 120.0 . . ?
C02W C03B H03B 120.0 . . ?
C03D C03C H03C 119.4 . . ?
C03F C03C H03C 119.4 . . ?
C03F C03C C03D 121.1(4) . . ?
C02M C03D H03D 120.1 . . ?
C03C C03D C02M 119.8(4) . . ?
C03C C03D H03D 120.1 . . ?
C01P C03E H03E 119.7 . . ?
C03O C03E C01P 120.7(4) . . ?
C03O C03E H03E 119.7 . . ?
C01X C03F H03F 120.2 . . ?
C03C C03F C01X 119.7(4) . . ?
C03C C03F H03F 120.2 . . ?
C02F C03G H03G 121.2 . . ?
C02I C03G C02F 117.7(4) . . ?
C02I C03G H03G 121.2 . . ?
C02S C03H H03H 120.0 . . ?
C02S C03H C03O 120.0(4) . . ?
C03O C03H H03H 120.0 . . ?
C02O C03I H03I 120.1 . . ?
C03X C03I C02O 119.9(4) . . ?
C03X C03I H03I 120.1 . . ?
C01I C03J H03J 116.0 . . ?
C026 C03J C01I 128.1(4) . . ?
C026 C03J H03J 116.0 . . ?
C02Z C03K H03K 119.5 . . ?
C033 C03K C02Z 120.9(4) . . ?
C033 C03K H03K 119.5 . . ?
C01O C03L H03L 124.4 . . ?
C01O C03L C03U 111.1(5) . . ?
C03U C03L H03L 124.4 . . ?
C035 C03M H03M 120.1 . . ?
C03R C03M C035 119.9(4) . . ?
C03R C03M H03M 120.1 . . ?
C03A C03N H03N 119.9 . . ?
C03W C03N C03A 120.2(4) . . ?
C03W C03N H03N 119.9 . . ?
C03E C03O C03H 120.5(4) . . ?
C03E C03O H03O 119.8 . . ?
C03H C03O H03O 119.8 . . ?
C028 C03P H03P 119.0 . . ?
C035 C03P C028 122.0(4) . . ?
C035 C03P H03P 119.0 . . ?
S003 C03Q H03Q 123.5 . . ?
C03U C03Q S003 113.0(4) . . ?
C03U C03Q H03Q 123.5 . . ?
C036 C03R H03R 119.4 . . ?
C03M C03R C036 121.1(4) . . ?
C03M C03R H03R 119.4 . . ?
N040 C03S C043 178.7(7) . . ?
C02V C03T H03T 120.2 . . ?
C042 C03T C02V 119.6(5) . . ?
C042 C03T H03T 120.2 . . ?
C03L C03U H03U 123.5 . . ?
C03Q C03U C03L 112.9(4) . . ?
C03Q C03U H03U 123.5 . . ?
H03S C03V H03V 109.5 . . ?
H03S C03V H03Y 109.5 . . ?
H03V C03V H03Y 109.5 . . ?
C03Y C03V H03S 109.5 . . ?
C03Y C03V H03V 109.5 . . ?
C03Y C03V H03Y 109.5 . . ?
C03N C03W H03W 119.5 . . ?
C03X C03W C03N 121.1(4) . . ?
C03X C03W H03W 119.5 . . ?
C03I C03X H03X 120.3 . . ?
C03W C03X C03I 119.4(5) . . ?
C03W C03X H03X 120.3 . . ?
N03Z C03Y C03V 178.9(8) . . ?
C034 C041 H041 120.0 . . ?
C042 C041 C034 119.9(6) . . ?
C042 C041 H041 120.0 . . ?
C03T C042 H042 119.4 . . ?
C041 C042 C03T 121.2(5) . . ?
C041 C042 H042 119.4 . . ?
C03S C043 H04A 109.5 . . ?
C03S C043 H04B 109.5 . . ?
C03S C043 H04C 109.5 . . ?
H04A C043 H04B 109.5 . . ?
H04A C043 H04C 109.5 . . ?
H04B C043 H04C 109.5 . . ?
H04D C044 H04E 109.5 . . ?
H04D C044 H04F 109.5 . . ?
H04E C044 H04F 109.5 . . ?
C046 C044 H04D 109.5 . . ?
C046 C044 H04E 109.5 . . ?
C046 C044 H04F 109.5 . . ?
N047 C046 C044 178.3(9) . . ?
N04B C049 C04A 175.5(14) . . ?
C049 C04A H04G 109.5 . . ?
C049 C04A H04H 109.5 . . ?
C049 C04A H04I 109.5 . . ?
H04G C04A H04H 109.5 . . ?
H04G C04A H04I 109.5 . . ?
H04H C04A H04I 109.5 . . ?
N1 C2 C3 171(2) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N2 C1 C5 177.2(19) . . ?
C1 C5 H5A 109.5 . . ?
C1 C5 H5B 109.5 . . ?
C1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir01 O007 2.167(3) . ?
Ir01 O00A 2.162(2) . ?
Ir01 N00C 2.078(3) . ?
Ir01 N00D 2.078(3) . ?
Ir01 C00K 1.987(4) . ?
Ir01 C00N 1.986(4) . ?
Ir02 O005 2.194(2) . ?
Ir02 O008 2.267(3) . ?
Ir02 N00E 2.091(3) . ?
Ir02 N00G 2.057(3) . ?
Ir02 C00L 1.980(4) . ?
Ir02 C00T 2.583(4) . ?
Ir02 C01L 1.999(4) . ?
S003 C01O 1.715(4) . ?
S003 C03Q 1.698(5) . ?
F004 C00Z 1.369(4) . ?
O005 C00T 1.276(4) . ?
F006 C00V 1.364(4) . ?
O007 C01I 1.271(4) . ?
O008 C00T 1.268(4) . ?
F009 C02I 1.370(4) . ?
O00A C026 1.265(5) . ?
F00B C02X 1.371(5) . ?
N00C C00Q 1.340(5) . ?
N00C C01N 1.392(5) . ?
N00D C00P 1.343(5) . ?
N00D C02G 1.384(5) . ?
N00E C00R 1.393(5) . ?
N00E C014 1.346(5) . ?
N00F C00Q 1.359(5) . ?
N00F C00W 1.443(5) . ?
N00F C00X 1.391(5) . ?
N00G C01C 1.340(5) . ?
N00G C024 1.380(5) . ?
N00H C00P 1.359(5) . ?
N00H C01B 1.447(4) . ?
N00H C023 1.400(5) . ?
N00I C013 1.395(5) . ?
N00I C014 1.362(5) . ?
N00I C018 1.447(5) . ?
N00J C01C 1.371(5) . ?
N00J C01G 1.402(5) . ?
N00J C02O 1.435(5) . ?
C00K C011 1.401(5) . ?
C00K C01A 1.421(5) . ?
C00L C00U 1.420(5) . ?
C00L C02R 1.398(5) . ?
C00M C00N 1.418(5) . ?
C00M C00Q 1.456(5) . ?
C00M C01U 1.400(5) . ?
C00N C02E 1.402(5) . ?
C00O C00R 1.435(5) . ?
C00O C00S 1.413(5) . ?
C00O C00Y 1.424(5) . ?
C00P C01A 1.456(5) . ?
C00R C013 1.381(6) . ?
C00S H00S 0.9500 . ?
C00S C017 1.373(6) . ?
C00T C012 1.484(5) . ?
C00U C014 1.446(5) . ?
C00U C01J 1.403(5) . ?
C00V C011 1.377(5) . ?
C00V C01D 1.376(5) . ?
C00W C01X 1.380(6) . ?
C00W C02M 1.388(6) . ?
C00X C01K 1.444(5) . ?
C00X C01N 1.382(5) . ?
C00Y C01S 1.407(6) . ?
C00Y C028 1.468(6) . ?
C00Z C02B 1.373(5) . ?
C00Z C02E 1.379(5) . ?
C010 H010 0.9500 . ?
C010 C012 1.392(5) . ?
C010 C016 1.388(5) . ?
C011 H011 0.9500 . ?
C012 C022 1.388(5) . ?
C013 C036 1.437(6) . ?
C015 H015 0.9500 . ?
C015 C01L 1.385(5) . ?
C015 C02I 1.376(5) . ?
C016 C01I 1.504(5) . ?
C016 C01Z 1.404(6) . ?
C017 H017 0.9500 . ?
C017 C02P 1.395(6) . ?
C018 C02V 1.381(6) . ?
C018 C034 1.376(6) . ?
C019 H019 0.9500 . ?
C019 C01A 1.400(5) . ?
C019 C01D 1.381(5) . ?
C01B C029 1.384(5) . ?
C01B C02Z 1.378(5) . ?
C01C C01V 1.449(5) . ?
C01D H01D 0.9500 . ?
C01E H01E 0.9500 . ?
C01E C01F 1.409(5) . ?
C01E C01H 1.366(6) . ?
C01F C021 1.421(5) . ?
C01F C024 1.433(5) . ?
C01G C01P 1.443(5) . ?
C01G C024 1.378(5) . ?
C01H H01H 0.9500 . ?
C01H C038 1.387(6) . ?
C01I C03J 1.396(5) . ?
C01J H01J 0.9500 . ?
C01J C02H 1.376(6) . ?
C01K C01Q 1.422(5) . ?
C01K C037 1.412(5) . ?
C01L C01V 1.421(5) . ?
C01M H01M 0.9500 . ?
C01M C01Y 1.403(5) . ?
C01M C032 1.369(6) . ?
C01N C027 1.436(5) . ?
C01O C026 1.489(5) . ?
C01O C03L 1.373(6) . ?
C01P C039 1.419(6) . ?
C01P C03E 1.414(6) . ?
C01Q C01W 1.457(6) . ?
C01Q C020 1.409(5) . ?
C01R C01Y 1.470(5) . ?
C01R C02D 1.418(5) . ?
C01R C031 1.410(5) . ?
C01S H01S 0.9500 . ?
C01S C02P 1.366(6) . ?
C01T H01T 0.9500 . ?
C01T C01Z 1.377(6) . ?
C01T C022 1.384(5) . ?
C01U H01U 0.9500 . ?
C01U C02B 1.388(5) . ?
C01V C02F 1.395(5) . ?
C01W C027 1.423(5) . ?
C01W C02L 1.415(6) . ?
C01X H01X 0.9500 . ?
C01X C03F 1.389(6) . ?
C01Y C02K 1.422(5) . ?
C01Z H01Z 0.9500 . ?
C020 H020 0.9500 . ?
C020 C02C 1.371(6) . ?
C021 C02Y 1.407(6) . ?
C021 C039 1.466(6) . ?
C022 H022 0.9500 . ?
C023 C02G 1.378(5) . ?
C023 C02K 1.441(5) . ?
C025 H025 0.9500 . ?
C025 C029 1.391(5) . ?
C025 C033 1.384(6) . ?
C026 C03J 1.392(5) . ?
C027 C02A 1.402(5) . ?
C028 C036 1.421(6) . ?
C028 C03P 1.406(6) . ?
C029 H029 0.9500 . ?
C02A H02A 0.9500 . ?
C02A C02W 1.368(6) . ?
C02B H02B 0.9500 . ?
C02C H02C 0.9500 . ?
C02C C02T 1.383(6) . ?
C02D C02G 1.433(5) . ?
C02D C02Q 1.411(5) . ?
C02E H02E 0.9500 . ?
C02F H02F 0.9500 . ?
C02F C03G 1.385(5) . ?
C02H H02H 0.9500 . ?
C02H C02X 1.380(6) . ?
C02I C03G 1.376(6) . ?
C02J H02J 0.9500 . ?
C02J C02K 1.408(5) . ?
C02J C030 1.371(6) . ?
C02L H02L 0.9500 . ?
C02L C03B 1.372(6) . ?
C02M H02M 0.9500 . ?
C02M C03D 1.388(6) . ?
C02N H02N 0.9500 . ?
C02N C02Q 1.375(5) . ?
C02N C02U 1.394(6) . ?
C02O C03A 1.377(6) . ?
C02O C03I 1.393(6) . ?
C02P H02P 0.9500 . ?
C02Q H02Q 0.9500 . ?
C02R H02R 0.9500 . ?
C02R C02X 1.371(6) . ?
C02S H02S 0.9500 . ?
C02S C039 1.415(6) . ?
C02S C03H 1.367(6) . ?
C02T H02T 0.9500 . ?
C02T C037 1.372(6) . ?
C02U H02U 0.9500 . ?
C02U C031 1.373(6) . ?
C02V H02V 0.9500 . ?
C02V C03T 1.398(7) . ?
C02W H02W 0.9500 . ?
C02W C03B 1.395(6) . ?
C02Y H02Y 0.9500 . ?
C02Y C038 1.367(6) . ?
C02Z H02Z 0.9500 . ?
C02Z C03K 1.391(6) . ?
C030 H030 0.9500 . ?
C030 C032 1.396(6) . ?
C031 H031 0.9500 . ?
C032 H032 0.9500 . ?
C033 H033 0.9500 . ?
C033 C03K 1.377(6) . ?
C034 H034 0.9500 . ?
C034 C041 1.385(7) . ?
C035 H035 0.9500 . ?
C035 C03M 1.381(7) . ?
C035 C03P 1.371(6) . ?
C036 C03R 1.410(6) . ?
C037 H037 0.9500 . ?
C038 H038 0.9500 . ?
C03A H03A 0.9500 . ?
C03A C03N 1.400(6) . ?
C03B H03B 0.9500 . ?
C03C H03C 0.9500 . ?
C03C C03D 1.383(7) . ?
C03C C03F 1.378(7) . ?
C03D H03D 0.9500 . ?
C03E H03E 0.9500 . ?
C03E C03O 1.372(6) . ?
C03F H03F 0.9500 . ?
C03G H03G 0.9500 . ?
C03H H03H 0.9500 . ?
C03H C03O 1.384(6) . ?
C03I H03I 0.9500 . ?
C03I C03X 1.388(6) . ?
C03J H03J 0.9500 . ?
C03K H03K 0.9500 . ?
C03L H03L 0.9500 . ?
C03L C03U 1.439(6) . ?
C03M H03M 0.9500 . ?
C03M C03R 1.380(6) . ?
C03N H03N 0.9500 . ?
C03N C03W 1.377(8) . ?
C03O H03O 0.9500 . ?
C03P H03P 0.9500 . ?
C03Q H03Q 0.9500 . ?
C03Q C03U 1.319(7) . ?
C03R H03R 0.9500 . ?
C03S N040 1.134(7) . ?
C03S C043 1.435(8) . ?
C03T H03T 0.9500 . ?
C03T C042 1.375(8) . ?
C03U H03U 0.9500 . ?
C03V H03S 0.9800 . ?
C03V H03V 0.9800 . ?
C03V H03Y 0.9800 . ?
C03V C03Y 1.422(7) . ?
C03W H03W 0.9500 . ?
C03W C03X 1.369(7) . ?
C03X H03X 0.9500 . ?
C03Y N03Z 1.131(7) . ?
C041 H041 0.9500 . ?
C041 C042 1.368(9) . ?
C042 H042 0.9500 . ?
C043 H04A 0.9800 . ?
C043 H04B 0.9800 . ?
C043 H04C 0.9800 . ?
C044 H04D 0.9800 . ?
C044 H04E 0.9800 . ?
C044 H04F 0.9800 . ?
C044 C046 1.448(11) . ?
C046 N047 1.154(11) . ?
C049 C04A 1.369(14) . ?
C049 N04B 1.057(13) . ?
C04A H04G 0.9800 . ?
C04A H04H 0.9800 . ?
C04A H04I 0.9800 . ?
N1 C2 1.170(10) . ?
C2 C3 1.42(2) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
N2 C1 1.199(9) . ?
C1 C5 1.49(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir01 O007 C01I C016 175.3(2) . . . . ?
Ir01 O007 C01I C03J -4.0(5) . . . . ?
Ir01 O00A C026 C01O -176.1(2) . . . . ?
Ir01 O00A C026 C03J 4.4(6) . . . . ?
Ir01 N00C C00Q N00F 168.7(2) . . . . ?
Ir01 N00C C00Q C00M -12.5(4) . . . . ?
Ir01 N00C C01N C00X -164.0(3) . . . . ?
Ir01 N00C C01N C027 18.0(6) . . . . ?
Ir01 N00D C00P N00H 166.4(2) . . . . ?
Ir01 N00D C00P C01A -16.1(4) . . . . ?
Ir01 N00D C02G C023 -161.1(3) . . . . ?
Ir01 N00D C02G C02D 21.7(6) . . . . ?
Ir01 C00K C011 C00V 176.7(3) . . . . ?
Ir01 C00K C01A C00P 6.2(4) . . . . ?
Ir01 C00K C01A C019 -178.1(3) . . . . ?
Ir01 C00N C02E C00Z 179.6(3) . . . . ?
Ir02 O005 C00T O008 -5.0(3) . . . . ?
Ir02 O005 C00T C012 174.1(3) . . . . ?
Ir02 O008 C00T O005 4.9(3) . . . . ?
Ir02 O008 C00T C012 -174.2(3) . . . . ?
Ir02 N00E C00R C00O -16.7(7) . . . . ?
Ir02 N00E C00R C013 163.9(3) . . . . ?
Ir02 N00E C014 N00I -169.2(2) . . . . ?
Ir02 N00E C014 C00U 6.0(4) . . . . ?
Ir02 N00G C01C N00J -161.9(2) . . . . ?
Ir02 N00G C01C C01V 18.7(4) . . . . ?
Ir02 N00G C024 C01F -30.6(6) . . . . ?
Ir02 N00G C024 C01G 154.5(3) . . . . ?
Ir02 C00L C00U C014 1.7(4) . . . . ?
Ir02 C00L C00U C01J 178.8(3) . . . . ?
Ir02 C00L C02R C02X -177.3(3) . . . . ?
Ir02 C01L C01V C01C -2.9(4) . . . . ?
Ir02 C01L C01V C02F 179.2(3) . . . . ?
S003 C01O C026 O00A 164.9(3) . . . . ?
S003 C01O C026 C03J -15.6(5) . . . . ?
S003 C01O C03L C03U -1.5(5) . . . . ?
S003 C03Q C03U C03L -1.9(6) . . . . ?
F004 C00Z C02B C01U -179.0(3) . . . . ?
F004 C00Z C02E C00N 178.2(3) . . . . ?
O005 C00T C012 C010 157.4(3) . . . . ?
O005 C00T C012 C022 -22.4(5) . . . . ?
F006 C00V C011 C00K -179.1(3) . . . . ?
F006 C00V C01D C019 -179.8(3) . . . . ?
O007 C01I C03J C026 -5.1(7) . . . . ?
O008 C00T C012 C010 -23.5(5) . . . . ?
O008 C00T C012 C022 156.7(4) . . . . ?
F009 C02I C03G C02F -179.7(4) . . . . ?
O00A C026 C03J C01I 4.9(7) . . . . ?
N00C C01N C027 C01W -172.8(4) . . . . ?
N00C C01N C027 C02A 9.9(6) . . . . ?
N00D C00P C01A C00K 7.1(5) . . . . ?
N00D C00P C01A C019 -168.3(4) . . . . ?
N00E C00R C013 N00I 1.9(4) . . . . ?
N00E C00R C013 C036 -173.9(4) . . . . ?
N00F C00W C01X C03F 177.6(3) . . . . ?
N00F C00W C02M C03D -177.2(4) . . . . ?
N00F C00X C01K C01Q 177.5(4) . . . . ?
N00F C00X C01K C037 -0.7(6) . . . . ?
N00F C00X C01N N00C -2.6(4) . . . . ?
N00F C00X C01N C027 175.6(3) . . . . ?
N00G C01C C01V C01L -10.8(5) . . . . ?
N00G C01C C01V C02F 166.9(4) . . . . ?
N00H C00P C01A C00K -176.0(4) . . . . ?
N00H C00P C01A C019 8.6(7) . . . . ?
N00H C01B C029 C025 -173.0(3) . . . . ?
N00H C01B C02Z C03K 174.4(3) . . . . ?
N00H C023 C02G N00D -1.7(4) . . . . ?
N00H C023 C02G C02D 175.8(3) . . . . ?
N00H C023 C02K C01Y 174.4(4) . . . . ?
N00H C023 C02K C02J -3.1(7) . . . . ?
N00I C013 C036 C028 -176.1(4) . . . . ?
N00I C013 C036 C03R 1.4(7) . . . . ?
N00I C018 C02V C03T -179.0(4) . . . . ?
N00I C018 C034 C041 -179.7(4) . . . . ?
N00J C01C C01V C01L 170.0(4) . . . . ?
N00J C01C C01V C02F -12.2(7) . . . . ?
N00J C01G C01P C039 -179.7(4) . . . . ?
N00J C01G C01P C03E -2.8(7) . . . . ?
N00J C01G C024 N00G 3.1(4) . . . . ?
N00J C01G C024 C01F -172.3(3) . . . . ?
N00J C02O C03A C03N 179.6(4) . . . . ?
N00J C02O C03I C03X 179.1(4) . . . . ?
C00L C00U C014 N00E -5.2(5) . . . . ?
C00L C00U C014 N00I 168.9(4) . . . . ?
C00L C00U C01J C02H -1.0(6) . . . . ?
C00L C02R C02X F00B 179.6(4) . . . . ?
C00L C02R C02X C02H -1.5(7) . . . . ?
C00M C00N C02E C00Z 1.8(5) . . . . ?
C00M C01U C02B C00Z -0.3(6) . . . . ?
C00N C00M C00Q N00C 6.8(5) . . . . ?
C00N C00M C00Q N00F -174.8(4) . . . . ?
C00N C00M C01U C02B 1.4(6) . . . . ?
C00O C00R C013 N00I -177.5(3) . . . . ?
C00O C00R C013 C036 6.7(6) . . . . ?
C00O C00S C017 C02P 3.4(6) . . . . ?
C00O C00Y C01S C02P 2.1(6) . . . . ?
C00O C00Y C028 C036 6.0(6) . . . . ?
C00O C00Y C028 C03P -171.6(4) . . . . ?
C00P N00D C02G C023 2.5(4) . . . . ?
C00P N00D C02G C02D -174.8(4) . . . . ?
C00P N00H C01B C029 71.6(5) . . . . ?
C00P N00H C01B C02Z -103.5(4) . . . . ?
C00P N00H C023 C02G 0.2(4) . . . . ?
C00P N00H C023 C02K -177.2(4) . . . . ?
C00Q N00C C01N C00X 3.1(4) . . . . ?
C00Q N00C C01N C027 -174.9(4) . . . . ?
C00Q N00F C00W C01X 82.3(5) . . . . ?
C00Q N00F C00W C02M -98.8(4) . . . . ?
C00Q N00F C00X C01K -173.8(4) . . . . ?
C00Q N00F C00X C01N 1.2(4) . . . . ?
C00Q C00M C00N Ir01 2.8(4) . . . . ?
C00Q C00M C00N C02E -179.1(3) . . . . ?
C00Q C00M C01U C02B 177.9(4) . . . . ?
C00R N00E C014 N00I 0.9(4) . . . . ?
C00R N00E C014 C00U 176.1(3) . . . . ?
C00R C00O C00S C017 177.0(4) . . . . ?
C00R C00O C00Y C01S -179.7(3) . . . . ?
C00R C00O C00Y C028 -0.8(5) . . . . ?
C00R C013 C036 C028 -1.4(6) . . . . ?
C00R C013 C036 C03R 176.1(4) . . . . ?
C00S C00O C00R N00E -5.4(6) . . . . ?
C00S C00O C00R C013 173.9(4) . . . . ?
C00S C00O C00Y C01S 0.9(5) . . . . ?
C00S C00O C00Y C028 179.9(3) . . . . ?
C00S C017 C02P C01S -0.3(6) . . . . ?
C00T C012 C022 C01T 178.0(4) . . . . ?
C00U C00L C02R C02X -0.5(6) . . . . ?
C00U C01J C02H C02X -0.9(6) . . . . ?
C00W N00F C00Q N00C -176.1(3) . . . . ?
C00W N00F C00Q C00M 5.4(6) . . . . ?
C00W N00F C00X C01K 2.9(6) . . . . ?
C00W N00F C00X C01N 177.9(3) . . . . ?
C00W C01X C03F C03C -0.1(6) . . . . ?
C00W C02M C03D C03C -0.7(6) . . . . ?
C00X N00F C00Q N00C 0.7(4) . . . . ?
C00X N00F C00Q C00M -177.8(4) . . . . ?
C00X N00F C00W C01X -93.8(5) . . . . ?
C00X N00F C00W C02M 85.0(5) . . . . ?
C00X C01K C01Q C01W 1.5(5) . . . . ?
C00X C01K C01Q C020 -179.3(3) . . . . ?
C00X C01K C037 C02T 177.8(4) . . . . ?
C00X C01N C027 C01W 9.4(5) . . . . ?
C00X C01N C027 C02A -167.9(4) . . . . ?
C00Y C00O C00R N00E 175.4(4) . . . . ?
C00Y C00O C00R C013 -5.3(5) . . . . ?
C00Y C00O C00S C017 -3.7(6) . . . . ?
C00Y C01S C02P C017 -2.5(6) . . . . ?
C00Y C028 C036 C013 -4.8(6) . . . . ?
C00Y C028 C036 C03R 177.5(4) . . . . ?
C00Y C028 C03P C035 -179.8(4) . . . . ?
C010 C012 C022 C01T -1.8(6) . . . . ?
C010 C016 C01I O007 -24.8(5) . . . . ?
C010 C016 C01I C03J 154.5(4) . . . . ?
C010 C016 C01Z C01T -2.1(6) . . . . ?
C011 C00K C01A C00P -175.9(3) . . . . ?
C011 C00K C01A C019 -0.2(5) . . . . ?
C011 C00V C01D C019 0.1(6) . . . . ?
C012 C010 C016 C01I -177.3(3) . . . . ?
C012 C010 C016 C01Z 1.8(6) . . . . ?
C013 N00I C014 N00E 0.2(4) . . . . ?
C013 N00I C014 C00U -174.2(4) . . . . ?
C013 N00I C018 C02V -97.2(5) . . . . ?
C013 N00I C018 C034 83.2(6) . . . . ?
C013 C036 C03R C03M -174.1(5) . . . . ?
C014 N00E C00R C00O 177.6(4) . . . . ?
C014 N00E C00R C013 -1.8(4) . . . . ?
C014 N00I C013 C00R -1.3(4) . . . . ?
C014 N00I C013 C036 174.1(4) . . . . ?
C014 N00I C018 C02V 85.2(5) . . . . ?
C014 N00I C018 C034 -94.4(5) . . . . ?
C014 C00U C01J C02H 175.5(4) . . . . ?
C015 C01L C01V C01C 179.2(3) . . . . ?
C015 C01L C01V C02F 1.3(6) . . . . ?
C015 C02I C03G C02F 1.5(7) . . . . ?
C016 C010 C012 C00T -179.7(3) . . . . ?
C016 C010 C012 C022 0.1(6) . . . . ?
C016 C01I C03J C026 175.7(4) . . . . ?
C018 N00I C013 C00R -179.2(4) . . . . ?
C018 N00I C013 C036 -3.8(7) . . . . ?
C018 N00I C014 N00E 178.2(4) . . . . ?
C018 N00I C014 C00U 3.8(7) . . . . ?
C018 C02V C03T C042 -1.4(7) . . . . ?
C018 C034 C041 C042 -1.3(8) . . . . ?
C01A C00K C011 C00V -0.9(5) . . . . ?
C01A C019 C01D C00V -1.2(6) . . . . ?
C01B N00H C00P N00D -171.1(3) . . . . ?
C01B N00H C00P C01A 11.8(6) . . . . ?
C01B N00H C023 C02G 172.0(4) . . . . ?
C01B N00H C023 C02K -5.4(7) . . . . ?
C01B C02Z C03K C033 -1.4(6) . . . . ?
C01C N00G C024 C01F 171.8(4) . . . . ?
C01C N00G C024 C01G -3.1(4) . . . . ?
C01C N00J C01G C01P 174.8(4) . . . . ?
C01C N00J C01G C024 -1.9(4) . . . . ?
C01C N00J C02O C03A 111.1(5) . . . . ?
C01C N00J C02O C03I -67.7(5) . . . . ?
C01C C01V C02F C03G -178.4(4) . . . . ?
C01D C00V C011 C00K 0.9(6) . . . . ?
C01D C019 C01A C00K 1.3(6) . . . . ?
C01D C019 C01A C00P 176.3(4) . . . . ?
C01E C01F C021 C02Y 4.0(6) . . . . ?
C01E C01F C021 C039 -173.8(4) . . . . ?
C01E C01F C024 N00G -8.2(6) . . . . ?
C01E C01F C024 C01G 166.2(4) . . . . ?
C01E C01H C038 C02Y 1.8(7) . . . . ?
C01F C01E C01H C038 1.0(6) . . . . ?
C01F C021 C02Y C038 -1.2(6) . . . . ?
C01F C021 C039 C01P 4.7(6) . . . . ?
C01F C021 C039 C02S -176.2(4) . . . . ?
C01G N00J C01C N00G 0.0(4) . . . . ?
C01G N00J C01C C01V 179.2(4) . . . . ?
C01G N00J C02O C03A -75.1(5) . . . . ?
C01G N00J C02O C03I 106.1(5) . . . . ?
C01G C01P C039 C021 -4.1(6) . . . . ?
C01G C01P C039 C02S 176.7(4) . . . . ?
C01G C01P C03E C03O -177.4(4) . . . . ?
C01H C01E C01F C021 -4.0(6) . . . . ?
C01H C01E C01F C024 -179.7(4) . . . . ?
C01I C016 C01Z C01T 176.9(4) . . . . ?
C01J C00U C014 N00E 178.0(4) . . . . ?
C01J C00U C014 N00I -8.0(7) . . . . ?
C01J C02H C02X F00B -178.9(4) . . . . ?
C01J C02H C02X C02R 2.2(7) . . . . ?
C01K C00X C01N N00C 172.9(3) . . . . ?
C01K C00X C01N C027 -8.9(6) . . . . ?
C01K C01Q C01W C027 -0.5(6) . . . . ?
C01K C01Q C01W C02L 179.1(4) . . . . ?
C01K C01Q C020 C02C 2.0(6) . . . . ?
C01L C015 C02I F009 -179.8(4) . . . . ?
C01L C015 C02I C03G -1.1(7) . . . . ?
C01L C01V C02F C03G -0.8(6) . . . . ?
C01M C01Y C02K C023 -174.1(3) . . . . ?
C01M C01Y C02K C02J 3.5(6) . . . . ?
C01N N00C C00Q N00F -2.3(4) . . . . ?
C01N N00C C00Q C00M 176.4(3) . . . . ?
C01N C00X C01K C01Q 3.2(5) . . . . ?
C01N C00X C01K C037 -175.1(4) . . . . ?
C01N C027 C02A C02W -177.3(4) . . . . ?
C01O S003 C03Q C03U 0.9(5) . . . . ?
C01O C026 C03J C01I -174.6(4) . . . . ?
C01O C03L C03U C03Q 2.2(6) . . . . ?
C01P C01G C024 N00G -174.0(3) . . . . ?
C01P C01G C024 C01F 10.6(6) . . . . ?
C01P C03E C03O C03H 0.7(7) . . . . ?
C01Q C01K C037 C02T -0.4(6) . . . . ?
C01Q C01W C027 C01N -4.8(5) . . . . ?
C01Q C01W C027 C02A 172.7(4) . . . . ?
C01Q C01W C02L C03B -176.2(4) . . . . ?
C01Q C020 C02C C02T -1.5(6) . . . . ?
C01R C01Y C02K C023 7.7(5) . . . . ?
C01R C01Y C02K C02J -174.7(4) . . . . ?
C01R C02D C02G N00D -172.8(4) . . . . ?
C01R C02D C02G C023 10.2(5) . . . . ?
C01R C02D C02Q C02N 3.3(6) . . . . ?
C01S C00Y C028 C036 -175.1(4) . . . . ?
C01S C00Y C028 C03P 7.3(6) . . . . ?
C01U C00M C00N Ir01 179.8(3) . . . . ?
C01U C00M C00N C02E -2.1(5) . . . . ?
C01U C00M C00Q N00C -170.0(4) . . . . ?
C01U C00M C00Q N00F 8.4(6) . . . . ?
C01V C02F C03G C02I -0.5(6) . . . . ?
C01W C01Q C020 C02C -178.8(4) . . . . ?
C01W C027 C02A C02W 5.4(6) . . . . ?
C01W C02L C03B C02W 1.8(7) . . . . ?
C01X C00W C02M C03D 1.7(6) . . . . ?
C01Y C01M C032 C030 -0.3(7) . . . . ?
C01Y C01R C02D C02G -5.1(5) . . . . ?
C01Y C01R C02D C02Q 172.5(3) . . . . ?
C01Y C01R C031 C02U -174.1(4) . . . . ?
C01Z C016 C01I O007 156.1(4) . . . . ?
C01Z C016 C01I C03J -24.5(6) . . . . ?
C01Z C01T C022 C012 1.4(6) . . . . ?
C020 C01Q C01W C027 -179.6(4) . . . . ?
C020 C01Q C01W C02L 0.0(6) . . . . ?
C020 C02C C02T C037 0.0(6) . . . . ?
C021 C01F C024 N00G 175.9(4) . . . . ?
C021 C01F C024 C01G -9.7(5) . . . . ?
C021 C02Y C038 C01H -1.7(7) . . . . ?
C022 C01T C01Z C016 0.5(7) . . . . ?
C023 N00H C00P N00D 1.4(4) . . . . ?
C023 N00H C00P C01A -175.7(4) . . . . ?
C023 N00H C01B C029 -99.1(5) . . . . ?
C023 N00H C01B C02Z 85.8(5) . . . . ?
C024 N00G C01C N00J 1.9(4) . . . . ?
C024 N00G C01C C01V -177.4(3) . . . . ?
C024 C01F C021 C02Y 179.9(4) . . . . ?
C024 C01F C021 C039 2.1(5) . . . . ?
C024 C01G C01P C039 -3.4(6) . . . . ?
C024 C01G C01P C03E 173.4(4) . . . . ?
C025 C033 C03K C02Z 1.7(6) . . . . ?
C026 C01O C03L C03U 179.0(4) . . . . ?
C027 C01W C02L C03B 3.5(6) . . . . ?
C027 C02A C02W C03B 0.1(7) . . . . ?
C028 C00Y C01S C02P -176.8(4) . . . . ?
C028 C036 C03R C03M 3.3(7) . . . . ?
C029 C01B C02Z C03K -0.5(6) . . . . ?
C029 C025 C033 C03K -0.1(6) . . . . ?
C02A C02W C03B C02L -3.7(7) . . . . ?
C02B C00Z C02E C00N -0.8(6) . . . . ?
C02C C02T C037 C01K 1.0(6) . . . . ?
C02D C01R C01Y C01M 178.0(4) . . . . ?
C02D C01R C01Y C02K -3.9(6) . . . . ?
C02D C01R C031 C02U 3.1(6) . . . . ?
C02E C00Z C02B C01U 0.0(6) . . . . ?
C02G N00D C00P N00H -2.4(4) . . . . ?
C02G N00D C00P C01A 175.1(3) . . . . ?
C02G C023 C02K C01Y -2.7(5) . . . . ?
C02G C023 C02K C02J 179.8(4) . . . . ?
C02G C02D C02Q C02N -179.3(4) . . . . ?
C02I C015 C01L Ir02 -178.0(3) . . . . ?
C02I C015 C01L C01V -0.3(6) . . . . ?
C02J C030 C032 C01M 1.9(7) . . . . ?
C02K C023 C02G N00D 176.0(3) . . . . ?
C02K C023 C02G C02D -6.5(6) . . . . ?
C02K C02J C030 C032 -0.8(7) . . . . ?
C02L C01W C027 C01N 175.6(3) . . . . ?
C02L C01W C027 C02A -7.0(5) . . . . ?
C02M C00W C01X C03F -1.2(6) . . . . ?
C02N C02U C031 C01R 0.1(6) . . . . ?
C02O N00J C01C N00G 174.9(3) . . . . ?
C02O N00J C01C C01V -5.9(7) . . . . ?
C02O N00J C01G C01P 0.3(7) . . . . ?
C02O N00J C01G C024 -176.5(4) . . . . ?
C02O C03A C03N C03W 2.2(7) . . . . ?
C02O C03I C03X C03W 0.4(6) . . . . ?
C02Q C02D C02G N00D 9.7(6) . . . . ?
C02Q C02D C02G C023 -167.3(4) . . . . ?
C02Q C02N C02U C031 -1.6(6) . . . . ?
C02R C00L C00U C014 -175.3(3) . . . . ?
C02R C00L C00U C01J 1.8(6) . . . . ?
C02S C03H C03O C03E 0.2(7) . . . . ?
C02U C02N C02Q C02D -0.1(6) . . . . ?
C02V C018 C034 C041 0.7(7) . . . . ?
C02V C03T C042 C041 0.8(9) . . . . ?
C02Y C021 C039 C01P -173.0(4) . . . . ?
C02Y C021 C039 C02S 6.2(6) . . . . ?
C02Z C01B C029 C025 2.0(6) . . . . ?
C030 C02J C02K C01Y -2.0(6) . . . . ?
C030 C02J C02K C023 175.5(4) . . . . ?
C031 C01R C01Y C01M -4.9(6) . . . . ?
C031 C01R C01Y C02K 173.1(4) . . . . ?
C031 C01R C02D C02G 177.8(3) . . . . ?
C031 C01R C02D C02Q -4.7(5) . . . . ?
C032 C01M C01Y C01R 175.7(4) . . . . ?
C032 C01M C01Y C02K -2.4(6) . . . . ?
C033 C025 C029 C01B -1.7(6) . . . . ?
C034 C018 C02V C03T 0.6(7) . . . . ?
C034 C041 C042 C03T 0.5(9) . . . . ?
C035 C03M C03R C036 0.5(8) . . . . ?
C036 C028 C03P C035 2.6(6) . . . . ?
C037 C01K C01Q C01W 179.8(4) . . . . ?
C037 C01K C01Q C020 -1.0(5) . . . . ?
C039 C01P C03E C03O -0.6(7) . . . . ?
C039 C021 C02Y C038 176.5(4) . . . . ?
C039 C02S C03H C03O -1.2(7) . . . . ?
C03A C02O C03I C03X 0.3(6) . . . . ?
C03A C03N C03W C03X -1.5(7) . . . . ?
C03D C03C C03F C01X 1.1(7) . . . . ?
C03E C01P C039 C021 178.9(4) . . . . ?
C03E C01P C039 C02S -0.3(6) . . . . ?
C03F C03C C03D C02M -0.6(7) . . . . ?
C03H C02S C039 C01P 1.3(6) . . . . ?
C03H C02S C039 C021 -177.9(4) . . . . ?
C03I C02O C03A C03N -1.6(6) . . . . ?
C03L C01O C026 O00A -15.6(6) . . . . ?
C03L C01O C026 C03J 163.9(4) . . . . ?
C03M C035 C03P C028 1.3(7) . . . . ?
C03N C03W C03X C03I 0.2(7) . . . . ?
C03P C028 C036 C013 172.9(4) . . . . ?
C03P C028 C036 C03R -4.8(6) . . . . ?
C03P C035 C03M C03R -2.9(7) . . . . ?
C03Q S003 C01O C026 180.0(4) . . . . ?
C03Q S003 C01O C03L 0.4(4) . . . . ?
