#------------------------------------------------------------------------------
#$Date: 2023-04-20 02:52:45 +0300 (Thu, 20 Apr 2023) $
#$Revision: 282754 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/28/7712826.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_7712826
loop_
_publ_author_name
'Tatarin, Sergei V.'
'Smirnov, Daniil E.'
'Taydakov, Ilya V.'
'Metlin, Mikhail T.'
'Emets, Victor'
'Bezzubov, Stanislav'
_publ_section_title
;
 Tailoring the π-system of benzimidazole ligands towards stable
 light-harvesting cyclometalated iridium(III) complexes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00200D
_journal_year                    2023
_chemical_formula_moiety         'C92 H60 Cl2 Ir2 N8, 1.67(C H2 Cl2)'
_chemical_formula_sum            'C93.67 H63.34 Cl5.34 Ir2 N8'
_chemical_formula_weight         1874.60
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-12-22
_audit_creation_method
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_audit_update_record
;
2022-12-23 deposited with the CCDC.	2023-04-19 downloaded from the CCDC.
;
_cell_angle_alpha                92.839(3)
_cell_angle_beta                 102.348(3)
_cell_angle_gamma                97.433(3)
_cell_formula_units_Z            4
_cell_length_a                   15.3068(14)
_cell_length_b                   20.1424(17)
_cell_length_c                   26.750(2)
_cell_measurement_reflns_used    9670
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.38
_cell_volume                     7963.5(12)
_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 0.998
_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  0.0464
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            176159
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.500
_diffrn_reflns_theta_min         1.829
_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    3.571
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6316
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0880 before and 0.0535 after correction.
The Ratio of minimum to maximum transmission is 0.8470.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_description       plate
_exptl_crystal_F_000             3705
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CH2Cl2'
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.315
_refine_diff_density_min         -2.246
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1975
_refine_ls_number_reflns         32981
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0195P)²+39.5917P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0745
_refine_ls_wR_factor_ref         0.0774
_reflns_Friedel_coverage         0.000
_reflns_number_gt                28479
_reflns_number_total             32981
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00200d2.cif
_cod_data_source_block           st233
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_cell_volume        7963.4(12)
_cod_database_code               7712826
_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   0.900
_shelx_estimated_absorpt_t_min   0.566
_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
2. Uiso/Uaniso restraints and constraints
Uanis(C47) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(ClA) = Uanis(Cl6)
3. Others
 Fixed Sof: Cl7(0.63) Cl3(0.63) Cl6(0.9) Cl5(0.81) Cl4(0.81) C065(0.9)
 H06E(0.9) H06F(0.9) C068(0.63) H06C(0.63) H06D(0.63) ClA(0.9) C47(0.81)
 H47A(0.81) H47B(0.81)
4.a Secondary CH2 refined with riding coordinates:
 C063(H06A,H06B), C065(H06E,H06F), C068(H06C,H06D), C47(H47A,H47B)
4.b Aromatic/amide H refined with riding coordinates:
 C014(H014), C016(H016), C01D(H01D), C01L(H01L), C01M(H01M), C01O(H01O),
 C01R(H01R), C01U(H01U), C021(H021), C023(H023), C025(H025), C026(H026),
 C19(H19), C028(H028), C02D(H02D), C02G(H02G), C02J(H02J), C02K(H02K), C27(H27),
  C02N(H02N), C13(H13), C02P(H02P), C02Q(H02Q), C42(H42), C25(H25), C14(H14),
 C16(H16), C031(H031), C30(H30), C034(H034), C037(H037), C038(H038), C039(H039),
  C03C(H03C), C17(H17), C44(H44), C45(H45), C28(H28), C03H(H03H), C2(H2),
 C03K(H03K), C03L(H03L), C03M(H03M), C03N(H03N), C03O(H03O), C03P(H03P),
 C03Q(H03Q), C03R(H03R), C03S(H03S), C03T(H03T), C03U(H03U), C43(H43),
 C03X(H03X), C9(H9), C22(H22), C040(H040), C041(H041), C20(H20), C36(H36),
 C29(H29), C046(H046), C32(H32), C048(H048), C049(H049), C04B(H04B), C04E(H04E),
  C04F(H04F), C04G(H04G), C04H(H04H), C37(H37), C15(H15), C04N(H04N),
 C04P(H04P), C04Q(H04Q), C21(H21), C04S(H04S), C04T(H04T), C04U(H04U),
 C04V(H04V), C04W(H04W), C04X(H04X), C04Y(H04Y), C04Z(H04Z), C050(H050),
 C051(H051), C052(H052), C053(H053), C054(H054), C40(H40), C056(H056),
 C057(H057), C058(H058), C059(H059), C05A(H05A), C05D(H05D), C7(H7), C05F(H05F),
  C05G(H05G), C05H(H05H), C05I(H05I), C05J(H05J), C05K(H05K), C38(H38),
 C05M(H05M), C4(H4), C5(H5), C05P(H05P), C05Q(H05Q), C05R(H05R), C05S(H05S),
 C05T(H05T), C05U(H05U), C05V(H05V), C39(H39), C05X(H05X), C05Y(H05Y),
 C05Z(H05Z), C6(H6), C061(H061), C062(H062)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.44410(2) 0.79249(2) 0.86369(2) 0.01254(4) Uani 1 1 d . . . . .
Ir2 Ir 0.45162(2) 0.73833(2) 0.72831(2) 0.01225(4) Uani 1 1 d . . . . .
Ir03 Ir 0.99866(2) 0.19763(2) 0.64022(2) 0.01295(4) Uani 1 1 d . . . . .
Ir04 Ir 0.95836(2) 0.24908(2) 0.76895(2) 0.01309(4) Uani 1 1 d . . . . .
Cl1 Cl 0.44620(7) 0.68531(5) 0.81078(4) 0.0142(2) Uani 1 1 d . . . . .
Cl2 Cl 0.45379(7) 0.84426(5) 0.78166(4) 0.0151(2) Uani 1 1 d . . . . .
Cl07 Cl 0.96656(7) 0.14292(5) 0.71838(4) 0.0151(2) Uani 1 1 d . . . . .
Cl08 Cl 0.98673(7) 0.30290(5) 0.69063(4) 0.0159(2) Uani 1 1 d . . . . .
Cl09 Cl 0.57410(11) 0.52693(9) 0.83902(6) 0.0484(4) Uani 1 1 d . . . . .
Cl0A Cl 0.57692(13) 0.44848(8) 0.74474(7) 0.0543(4) Uani 1 1 d . . . . .
Cl7 Cl 0.62634(18) 1.32060(11) 0.82710(10) 0.0466(6) Uani 0.63 1 d . . P . .
Cl3 Cl 0.6496(2) 1.23229(12) 0.90989(9) 0.0479(6) Uani 0.63 1 d . . P . .
Cl6 Cl -0.2084(2) 0.58279(12) 0.73165(12) 0.0930(6) Uani 0.9 1 d . . P . .
Cl5 Cl 0.0827(2) 0.74736(13) 0.93783(10) 0.0787(8) Uani 0.81 1 d . . P . .
N00G N 0.3153(2) 0.70986(17) 0.70754(15) 0.0154(8) Uani 1 1 d . . . . .
N00H N 0.8213(2) 0.23162(18) 0.74514(15) 0.0173(8) Uani 1 1 d . . . . .
Cl4 Cl 0.0792(2) 0.6921(2) 1.03332(13) 0.1009(11) Uani 0.81 1 d . . P . .
N00J N 1.1313(2) 0.19522(17) 0.67027(14) 0.0155(8) Uani 1 1 d . . . . .
N00K N 0.8692(2) 0.19998(18) 0.60100(14) 0.0157(8) Uani 1 1 d . . . . .
N1 N 0.5780(2) 0.79252(18) 0.89452(15) 0.0166(8) Uani 1 1 d . . . . .
N00M N 0.7732(3) 0.25143(19) 0.54711(15) 0.0197(8) Uani 1 1 d . . . . .
N00N N 1.0938(2) 0.27344(17) 0.80118(14) 0.0145(8) Uani 1 1 d . . . . .
N00O N 1.2466(2) 0.13774(18) 0.68721(15) 0.0170(8) Uani 1 1 d . . . . .
N00P N 1.2096(2) 0.35202(18) 0.83543(15) 0.0179(8) Uani 1 1 d . . . . .
N3 N 0.3090(2) 0.79598(18) 0.84467(15) 0.0157(8) Uani 1 1 d . . . . .
N2 N 0.6867(3) 0.7536(2) 0.94997(15) 0.0212(9) Uani 1 1 d . . . . .
N00S N 0.6885(2) 0.1763(2) 0.75130(15) 0.0200(8) Uani 1 1 d . . . . .
N4 N 0.1925(2) 0.85260(18) 0.84065(15) 0.0176(8) Uani 1 1 d . . . . .
N00U N 0.5872(2) 0.76124(18) 0.73948(14) 0.0160(8) Uani 1 1 d . . . . .
C00W C 1.2808(3) 0.2040(2) 0.70366(18) 0.0184(9) Uani 1 1 d . . . . .
C00X C 1.1187(3) 0.3384(2) 0.81650(17) 0.0165(9) Uani 1 1 d . . . . .
N00Y N 0.7085(2) 0.81485(18) 0.71775(15) 0.0173(8) Uani 1 1 d . . . . .
C00Z C 0.4588(3) 0.7939(2) 0.66938(17) 0.0167(9) Uani 1 1 d . . . . .
C010 C 1.0473(3) 0.3782(2) 0.81996(17) 0.0170(9) Uani 1 1 d . . . . .
C011 C 1.1707(3) 0.2423(2) 0.81347(18) 0.0174(9) Uani 1 1 d . . . . .
C1 C 0.4360(3) 0.7388(2) 0.92343(17) 0.0171(9) Uani 1 1 d . . . . .
C013 C 0.9612(3) -0.0009(2) 0.55977(18) 0.0191(10) Uani 1 1 d . . . . .
C014 C 1.2671(3) 0.1593(2) 0.82898(19) 0.0247(11) Uani 1 1 d . . . . .
H014 H 1.276537 0.113622 0.828128 0.030 Uiso 1 1 calc R U . . .
C015 C 0.9275(3) 0.1936(2) 0.82447(17) 0.0163(9) Uani 1 1 d . . . . .
C016 C 1.1811(3) 0.1747(2) 0.81003(18) 0.0200(10) Uani 1 1 d . . . . .
H016 H 1.131742 0.140771 0.795432 0.024 Uiso 1 1 calc R U . . .
C017 C 1.2441(3) 0.2916(2) 0.83478(18) 0.0178(9) Uani 1 1 d . . . . .
C24 C 0.4410(3) 0.8847(2) 0.89410(17) 0.0170(9) Uani 1 1 d . . . . .
C019 C 0.2370(3) 0.7388(2) 0.69957(17) 0.0149(9) Uani 1 1 d . . . . .
C01A C 0.5477(3) 0.8283(2) 0.66962(17) 0.0161(9) Uani 1 1 d . . . . .
C01B C 0.7421(3) 0.3089(2) 0.52332(18) 0.0213(10) Uani 1 1 d . . . . .
C11 C 0.5954(3) 0.7508(2) 0.93142(18) 0.0185(10) Uani 1 1 d . . . . .
C01D C 0.9839(3) 0.1784(2) 0.86876(17) 0.0164(9) Uani 1 1 d . . . . .
H01D H 1.045752 0.197410 0.875947 0.020 Uiso 1 1 calc R U . . .
C01E C 0.7807(3) 0.1850(2) 0.76926(17) 0.0174(9) Uani 1 1 d . . . . .
C31 C 0.4192(3) 1.0199(2) 0.92054(17) 0.0191(10) Uani 1 1 d . . . . .
C01G C 0.7212(3) 0.2038(2) 0.56900(18) 0.0197(10) Uani 1 1 d . . . . .
C34 C 0.2851(3) 0.8557(2) 0.85398(17) 0.0169(9) Uani 1 1 d . . . . .
C01I C 0.8618(3) 0.2452(2) 0.56672(17) 0.0170(9) Uani 1 1 d . . . . .
C12 C 0.7347(3) 0.7066(2) 0.97977(18) 0.0208(10) Uani 1 1 d . . . . .
C01K C 0.9591(3) 0.3389(2) 0.80410(17) 0.0172(9) Uani 1 1 d . . . . .
C01L C 0.7590(3) 0.6873(2) 0.83090(19) 0.0228(10) Uani 1 1 d . . . . .
H01L H 0.767469 0.656886 0.856993 0.027 Uiso 1 1 calc R U . . .
C01M C 0.9478(3) 0.0648(2) 0.57359(17) 0.0169(9) Uani 1 1 d . . . . .
H01M H 0.893638 0.080339 0.557222 0.020 Uiso 1 1 calc R U . . .
N01N N 0.1993(2) 0.62947(18) 0.67463(15) 0.0171(8) Uani 1 1 d . . . . .
C01O C 0.2237(3) 0.8058(2) 0.70492(18) 0.0185(9) Uani 1 1 d . . . . .
H01O H 0.272703 0.840217 0.718719 0.022 Uiso 1 1 calc R U . . .
C01P C 0.3992(3) 0.8594(2) 0.59827(17) 0.0177(9) Uani 1 1 d . . . . .
C01Q C 0.9444(3) 0.2726(2) 0.55134(17) 0.0176(9) Uani 1 1 d . . . . .
C01R C 0.6727(3) 0.6957(2) 0.80750(18) 0.0183(9) Uani 1 1 d . . . . .
H01R H 0.621683 0.672039 0.816943 0.022 Uiso 1 1 calc R U . . .
C33 C 0.3556(3) 0.9087(2) 0.88016(17) 0.0171(9) Uani 1 1 d . . . . .
C01T C 1.2968(3) 0.0820(2) 0.69200(19) 0.0188(10) Uani 1 1 d . . . . .
C01U C 0.3880(3) 0.8091(2) 0.63241(17) 0.0174(9) Uani 1 1 d . . . . .
H01U H 0.329434 0.784887 0.629775 0.021 Uiso 1 1 calc R U . . .
C01V C 1.0928(3) 0.0829(2) 0.63308(18) 0.0174(9) Uani 1 1 d . . . . .
C01W C 0.8968(3) 0.4340(2) 0.83685(19) 0.0215(10) Uani 1 1 d . . . . .
C35 C 0.1397(3) 0.9071(2) 0.83886(19) 0.0198(10) Uani 1 1 d . . . . .
C26 C 0.5048(3) 0.9974(2) 0.93430(17) 0.0191(10) Uani 1 1 d . . . . .
C01Z C 0.6160(3) 0.8052(2) 0.70844(17) 0.0164(9) Uani 1 1 d . . . . .
C10 C 0.5194(3) 0.7181(2) 0.94952(18) 0.0181(9) Uani 1 1 d . . . . .
C021 C 1.0595(3) 0.4434(2) 0.84269(19) 0.0207(10) Uani 1 1 d . . . . .
H021 H 1.118324 0.468436 0.852199 0.025 Uiso 1 1 calc R U . . .
C022 C 0.8352(3) 0.1616(2) 0.81443(17) 0.0181(9) Uani 1 1 d . . . . .
C023 C 1.1079(3) 0.0183(2) 0.62060(18) 0.0189(10) Uani 1 1 d . . . . .
H023 H 1.162375 0.002988 0.636806 0.023 Uiso 1 1 calc R U . . .
C024 C 0.2912(3) 0.6449(2) 0.69030(18) 0.0175(9) Uani 1 1 d . . . . .
C025 C 1.3818(3) 0.3037(2) 0.73263(19) 0.0240(11) Uani 1 1 d . . . . .
H025 H 1.440895 0.326648 0.746629 0.029 Uiso 1 1 calc R U . . .
C026 C 1.3401(3) 0.2091(2) 0.8493(2) 0.0261(11) Uani 1 1 d . . . . .
H026 H 1.398178 0.196383 0.861274 0.031 Uiso 1 1 calc R U . . .
C19 C 0.8204(3) 0.8243(3) 0.9265(2) 0.0274(11) Uani 1 1 d . . . . .
H19 H 0.867165 0.806629 0.948850 0.033 Uiso 1 1 calc R U . . .
C028 C 1.1049(3) 0.2683(2) 0.56929(18) 0.0194(10) Uani 1 1 d . . . . .
H028 H 1.157674 0.253723 0.588627 0.023 Uiso 1 1 calc R U . . .
C029 C 0.1636(3) 0.6886(2) 0.67975(18) 0.0171(9) Uani 1 1 d . . . . .
C02A C 0.7401(3) 0.7746(2) 0.75598(17) 0.0163(9) Uani 1 1 d . . . . .
C02B C 0.4874(3) 0.8938(2) 0.60000(17) 0.0168(9) Uani 1 1 d . . . . .
C02C C 0.6630(3) 0.7406(2) 0.76918(17) 0.0149(9) Uani 1 1 d . . . . .
C02D C 0.8971(3) -0.0451(2) 0.52225(19) 0.0235(10) Uani 1 1 d . . . . .
H02D H 0.842823 -0.030064 0.505429 0.028 Uiso 1 1 calc R U . . .
C02E C 1.0426(3) -0.0246(2) 0.58396(18) 0.0194(10) Uani 1 1 d . . . . .
C02F C 0.6700(3) 0.2236(2) 0.71574(18) 0.0200(10) Uani 1 1 d . . . . .
C02G C 1.3270(3) -0.0198(2) 0.72950(19) 0.0246(11) Uani 1 1 d . . . . .
H02G H 1.317459 -0.052105 0.753186 0.030 Uiso 1 1 calc R U . . .
C02H C 0.7539(3) 0.2587(2) 0.71209(17) 0.0157(9) Uani 1 1 d . . . . .
C02I C 1.0103(3) 0.1076(2) 0.61003(17) 0.0167(9) Uani 1 1 d . . . . .
C02J C 1.2818(3) 0.0356(2) 0.72682(19) 0.0225(10) Uani 1 1 d . . . . .
H02J H 1.241215 0.041633 0.748474 0.027 Uiso 1 1 calc R U . . .
C02K C 1.3684(3) 0.2344(2) 0.7253(2) 0.0232(10) Uani 1 1 d . . . . .
H02K H 1.416650 0.208929 0.734504 0.028 Uiso 1 1 calc R U . . .
C27 C 0.5803(3) 1.0440(2) 0.96177(18) 0.0223(10) Uani 1 1 d . . . . .
H27 H 0.638059 1.029963 0.971158 0.027 Uiso 1 1 calc R U . . .
C02M C 1.1574(3) 0.1347(2) 0.66559(17) 0.0156(9) Uani 1 1 d . . . . .
C02N C 0.6282(3) 0.1863(3) 0.5620(2) 0.0269(11) Uani 1 1 d . . . . .
H02N H 0.586927 0.209873 0.540565 0.032 Uiso 1 1 calc R U . . .
C13 C 0.7250(4) 0.6412(3) 0.95981(19) 0.0274(11) Uani 1 1 d . . . . .
H13 H 0.682741 0.626273 0.928526 0.033 Uiso 1 1 calc R U . . .
C02P C 0.9120(4) -0.1087(2) 0.5100(2) 0.0284(12) Uani 1 1 d . . . . .
H02P H 0.868018 -0.137244 0.484906 0.034 Uiso 1 1 calc R U . . .
C02Q C 0.8270(3) 0.7661(2) 0.7798(2) 0.0242(11) Uani 1 1 d . . . . .
H02Q H 0.878309 0.789629 0.770421 0.029 Uiso 1 1 calc R U . . .
C02R C 1.0348(3) 0.3299(2) 0.49781(18) 0.0232(11) Uani 1 1 d . . . . .
C02S C 0.7669(3) 0.8662(2) 0.70008(18) 0.0177(9) Uani 1 1 d . . . . .
C42 C 0.0683(3) 0.7545(2) 0.8086(2) 0.0242(11) Uani 1 1 d . . . . .
H42 H 0.018747 0.779095 0.805643 0.029 Uiso 1 1 calc R U . . .
C02U C 1.0230(3) 0.2489(2) 0.58218(17) 0.0169(9) Uani 1 1 d . . . . .
C25 C 0.5128(3) 0.9301(2) 0.92121(17) 0.0183(9) Uani 1 1 d . . . . .
H25 H 0.570004 0.915374 0.931483 0.022 Uiso 1 1 calc R U . . .
C18 C 0.7287(3) 0.8018(2) 0.92362(18) 0.0201(10) Uani 1 1 d . . . . .
C02X C 0.4486(3) 0.6501(2) 0.69039(17) 0.0166(9) Uani 1 1 d . . . . .
C14 C 0.7778(4) 0.5970(3) 0.9859(2) 0.0336(13) Uani 1 1 d . . . . .
H14 H 0.771309 0.551531 0.972560 0.040 Uiso 1 1 calc R U . . .
C16 C 0.8475(4) 0.6850(3) 1.0512(2) 0.0334(13) Uani 1 1 d . . . . .
H16 H 0.889597 0.700035 1.082586 0.040 Uiso 1 1 calc R U . . .
C030 C 0.9843(3) 0.4724(2) 0.85164(19) 0.0220(10) Uani 1 1 d . . . . .
C031 C 0.3243(3) 0.8784(2) 0.56358(18) 0.0210(10) Uani 1 1 d . . . . .
H031 H 0.265356 0.855383 0.561830 0.025 Uiso 1 1 calc R U . . .
C30 C 0.4116(4) 1.0873(2) 0.93469(19) 0.0256(11) Uani 1 1 d . . . . .
H30 H 0.354644 1.102724 0.925696 0.031 Uiso 1 1 calc R U . . .
C46 C 0.2301(3) 0.7507(2) 0.82715(17) 0.0157(9) Uani 1 1 d . . . . .
C034 C 0.1369(3) 0.8201(2) 0.68947(18) 0.0220(10) Uani 1 1 d . . . . .
H034 H 0.126333 0.865458 0.691411 0.026 Uiso 1 1 calc R U . . .
C035 C 0.7822(3) 0.1710(2) 0.60205(17) 0.0169(9) Uani 1 1 d . . . . .
C036 C 1.2628(3) 0.4172(2) 0.84829(19) 0.0191(10) Uani 1 1 d . . . . .
C037 C 0.5166(3) 0.6251(2) 0.67179(18) 0.0218(10) Uani 1 1 d . . . . .
H037 H 0.573518 0.652389 0.676153 0.026 Uiso 1 1 calc R U . . .
C038 C 1.0107(3) 0.1212(2) 0.95021(18) 0.0234(10) Uani 1 1 d . . . . .
H038 H 1.072855 0.139732 0.958062 0.028 Uiso 1 1 calc R U . . .
C039 C 0.8027(3) 0.1194(2) 0.84745(18) 0.0214(10) Uani 1 1 d . . . . .
H039 H 0.741169 0.099355 0.839428 0.026 Uiso 1 1 calc R U . . .
C03A C 0.9536(3) 0.1358(2) 0.90379(18) 0.0188(10) Uani 1 1 d . . . . .
C03B C 1.2079(3) 0.2407(2) 0.69243(17) 0.0164(9) Uani 1 1 d . . . . .
C03C C 0.8867(3) 0.3682(2) 0.81297(18) 0.0196(10) Uani 1 1 d . . . . .
H03C H 0.827760 0.343409 0.802672 0.024 Uiso 1 1 calc R U . . .
C17 C 0.7942(3) 0.7290(3) 1.0258(2) 0.0268(11) Uani 1 1 d . . . . .
H17 H 0.798458 0.773856 1.039883 0.032 Uiso 1 1 calc R U . . .
C44 C 0.1289(3) 0.6496(2) 0.80292(19) 0.0217(10) Uani 1 1 d . . . . .
H44 H 0.117455 0.602099 0.796509 0.026 Uiso 1 1 calc R U . . .
C45 C 0.2176(3) 0.6809(2) 0.81695(18) 0.0177(9) Uani 1 1 d . . . . .
H45 H 0.267129 0.656326 0.819500 0.021 Uiso 1 1 calc R U . . .
C28 C 0.5700(4) 1.1080(2) 0.9745(2) 0.0290(12) Uani 1 1 d . . . . .
H28 H 0.620815 1.138438 0.992795 0.035 Uiso 1 1 calc R U . . .
C03H C 0.0750(3) 0.7026(2) 0.66632(19) 0.0217(10) Uani 1 1 d . . . . .
H03H H 0.025269 0.668035 0.654646 0.026 Uiso 1 1 calc R U . . .
C03I C 0.6267(3) 0.1236(2) 0.76511(18) 0.0208(10) Uani 1 1 d . . . . .
C2 C 0.3588(3) 0.7127(2) 0.93880(18) 0.0212(10) Uani 1 1 d . . . . .
H2 H 0.303069 0.726783 0.923447 0.025 Uiso 1 1 calc R U . . .
C03K C 0.8355(3) 0.7222(3) 0.81752(19) 0.0235(11) Uani 1 1 d . . . . .
H03K H 0.894141 0.715129 0.834956 0.028 Uiso 1 1 calc R U . . .
C03L C 1.3570(3) 0.0753(2) 0.66088(19) 0.0234(10) Uani 1 1 d . . . . .
H03L H 1.367755 0.108144 0.637809 0.028 Uiso 1 1 calc R U . . .
C03M C 0.0633(3) 0.7689(3) 0.67083(19) 0.0263(11) Uani 1 1 d . . . . .
H03M H 0.004175 0.780586 0.661160 0.032 Uiso 1 1 calc R U . . .
C03N C 0.3361(3) 0.9296(3) 0.53248(19) 0.0263(11) Uani 1 1 d . . . . .
H03N H 0.285348 0.942116 0.509680 0.032 Uiso 1 1 calc R U . . .
C03O C 0.7524(3) 0.1179(2) 0.62850(18) 0.0199(10) Uani 1 1 d . . . . .
H03O H 0.793543 0.095622 0.651133 0.024 Uiso 1 1 calc R U . . .
C03P C 0.5883(3) 0.2400(3) 0.6887(2) 0.0270(11) Uani 1 1 d . . . . .
H03P H 0.531965 0.214876 0.690016 0.032 Uiso 1 1 calc R U . . .
C03Q C 0.3514(3) 0.5418(2) 0.66152(19) 0.0242(11) Uani 1 1 d . . . . .
H03Q H 0.296334 0.513290 0.660205 0.029 Uiso 1 1 calc R U . . .
C03R C 0.7582(3) 0.3125(2) 0.68178(18) 0.0207(10) Uani 1 1 d . . . . .
H03R H 0.814491 0.336179 0.678732 0.025 Uiso 1 1 calc R U . . .
C03S C 0.6598(3) 0.0992(3) 0.6202(2) 0.0266(11) Uani 1 1 d . . . . .
H03S H 0.636923 0.062563 0.637036 0.032 Uiso 1 1 calc R U . . .
C03T C 0.5615(3) 0.8765(2) 0.63613(17) 0.0180(9) Uani 1 1 d . . . . .
H03T H 0.620920 0.898140 0.637287 0.022 Uiso 1 1 calc R U . . .
C03U C 0.6729(4) 0.3004(3) 0.4790(2) 0.0386(14) Uani 1 1 d . . . . .
H03U H 0.647602 0.256604 0.463737 0.046 Uiso 1 1 calc R U . . .
C03V C 0.3626(3) 0.6069(2) 0.68158(18) 0.0191(10) Uani 1 1 d . . . . .
C43 C 0.0553(3) 0.6856(2) 0.7978(2) 0.0265(11) Uani 1 1 d . . . . .
H43 H -0.004440 0.662277 0.786828 0.032 Uiso 1 1 calc R U . . .
C03X C 0.7784(3) 0.3720(2) 0.54570(19) 0.0252(11) Uani 1 1 d . . . . .
H03X H 0.823825 0.377335 0.576560 0.030 Uiso 1 1 calc R U . . .
C9 C 0.5232(3) 0.6746(2) 0.98811(18) 0.0217(10) Uani 1 1 d . . . . .
H9 H 0.579628 0.662921 1.005020 0.026 Uiso 1 1 calc R U . . .
C22 C 0.6796(3) 0.8770(2) 0.85858(18) 0.0225(10) Uani 1 1 d . . . . .
H22 H 0.633236 0.895180 0.836236 0.027 Uiso 1 1 calc R U . . .
C040 C 1.0558(3) -0.0916(2) 0.57047(19) 0.0237(11) Uani 1 1 d . . . . .
H040 H 1.109367 -0.107928 0.586860 0.028 Uiso 1 1 calc R U . . .
C041 C 0.6766(3) 0.3304(3) 0.6560(2) 0.0272(11) Uani 1 1 d . . . . .
H041 H 0.677117 0.367530 0.635514 0.033 Uiso 1 1 calc R U . . .
C20 C 0.8382(3) 0.8734(3) 0.89497(19) 0.0290(12) Uani 1 1 d . . . . .
H20 H 0.899441 0.889848 0.895426 0.035 Uiso 1 1 calc R U . . .
C36 C 0.1241(3) 0.9406(2) 0.7951(2) 0.0245(11) Uani 1 1 d . . . . .
H36 H 0.148755 0.928195 0.766880 0.029 Uiso 1 1 calc R U . . .
C044 C 0.5038(4) 0.5599(3) 0.64643(19) 0.0268(11) Uani 1 1 d . . . . .
C29 C 0.4850(4) 1.1301(3) 0.96100(19) 0.0293(12) Uani 1 1 d . . . . .
H29 H 0.478819 1.175158 0.970300 0.035 Uiso 1 1 calc R U . . .
C046 C 0.8399(3) 0.9793(2) 0.70821(19) 0.0232(10) Uani 1 1 d . . . . .
H046 H 0.849354 1.023914 0.723697 0.028 Uiso 1 1 calc R U . . .
C32 C 0.3449(3) 0.9744(2) 0.89287(18) 0.0206(10) Uani 1 1 d . . . . .
H32 H 0.287344 0.988639 0.882886 0.025 Uiso 1 1 calc R U . . .
C048 C 0.4228(4) 0.9633(3) 0.53437(19) 0.0261(11) Uani 1 1 d . . . . .
H048 H 0.430404 0.998757 0.512885 0.031 Uiso 1 1 calc R U . . .
C049 C 1.3305(3) 0.2764(2) 0.85249(19) 0.0224(10) Uani 1 1 d . . . . .
H049 H 1.380334 0.310342 0.866066 0.027 Uiso 1 1 calc R U . . .
C23 C 0.6602(3) 0.8265(2) 0.88896(17) 0.0173(9) Uani 1 1 d . . . . .
C04B C 0.5937(3) 0.2947(3) 0.6597(2) 0.0298(12) Uani 1 1 d . . . . .
H04B H 0.539401 0.308611 0.641794 0.036 Uiso 1 1 calc R U . . .
C04C C 1.1131(4) 0.3088(2) 0.52852(19) 0.0250(11) Uani 1 1 d . . . . .
C04D C 0.1499(3) 0.5654(2) 0.65270(19) 0.0202(10) Uani 1 1 d . . . . .
C04E C 1.1987(4) 0.3298(3) 0.5162(2) 0.0367(14) Uani 1 1 d . . . . .
H04E H 1.252048 0.317144 0.536439 0.044 Uiso 1 1 calc R U . . .
C04F C 0.7789(3) 0.9307(2) 0.72240(19) 0.0214(10) Uani 1 1 d . . . . .
H04F H 0.745913 0.941798 0.747180 0.026 Uiso 1 1 calc R U . . .
C04G C 0.9500(3) 0.3106(2) 0.51058(18) 0.0223(10) Uani 1 1 d . . . . .
H04G H 0.896857 0.324030 0.490786 0.027 Uiso 1 1 calc R U . . .
C04H C 0.9925(4) -0.1324(2) 0.5343(2) 0.0277(12) Uani 1 1 d . . . . .
H04H H 1.002337 -0.176654 0.525512 0.033 Uiso 1 1 calc R U . . .
C37 C 0.0723(4) 0.9925(2) 0.7920(2) 0.0299(12) Uani 1 1 d . . . . .
H37 H 0.061472 1.015690 0.761687 0.036 Uiso 1 1 calc R U . . .
C3 C 0.3594(3) 0.6656(3) 0.9765(2) 0.0255(11) Uani 1 1 d . . . . .
C15 C 0.8397(4) 0.6193(3) 1.0311(2) 0.0346(13) Uani 1 1 d . . . . .
H15 H 0.876884 0.589470 1.048412 0.041 Uiso 1 1 calc R U . . .
C04L C 0.8611(3) 0.1061(2) 0.89328(18) 0.0214(10) Uani 1 1 d . . . . .
C41 C 0.1570(3) 0.7861(2) 0.82397(19) 0.0187(10) Uani 1 1 d . . . . .
C04N C 0.9778(4) 0.0811(3) 0.98359(19) 0.0275(11) Uani 1 1 d . . . . .
H04N H 1.017171 0.072570 1.014461 0.033 Uiso 1 1 calc R U . . .
C8 C 0.4429(3) 0.6476(2) 1.0024(2) 0.0258(11) Uani 1 1 d . . . . .
C04P C 0.5987(3) 0.1330(3) 0.5875(2) 0.0282(11) Uani 1 1 d . . . . .
H04P H 0.535698 0.118884 0.582908 0.034 Uiso 1 1 calc R U . . .
C04Q C 1.3096(3) 0.3409(2) 0.7198(2) 0.0251(11) Uani 1 1 d . . . . .
H04Q H 1.321549 0.388541 0.724536 0.030 Uiso 1 1 calc R U . . .
C21 C 0.7701(3) 0.9002(3) 0.8622(2) 0.0287(12) Uani 1 1 d . . . . .
H21 H 0.786218 0.935135 0.841841 0.034 Uiso 1 1 calc R U . . .
C04S C 0.8222(4) 0.4629(2) 0.8471(2) 0.0277(11) Uani 1 1 d . . . . .
H04S H 0.763102 0.438268 0.837143 0.033 Uiso 1 1 calc R U . . .
C04T C 0.4971(3) 0.9457(2) 0.56690(18) 0.0221(10) Uani 1 1 d . . . . .
H04T H 0.555513 0.968524 0.567198 0.027 Uiso 1 1 calc R U . . .
C04U C 0.8144(3) 0.8490(3) 0.6637(2) 0.0269(11) Uani 1 1 d . . . . .
H04U H 0.806229 0.804174 0.648973 0.032 Uiso 1 1 calc R U . . .
C04V C 0.9210(4) 0.5638(3) 0.8859(2) 0.0365(14) Uani 1 1 d . . . . .
H04V H 0.928410 0.607543 0.902519 0.044 Uiso 1 1 calc R U . . .
C04W C 0.8345(4) 0.5262(3) 0.8712(2) 0.0343(13) Uani 1 1 d . . . . .
H04W H 0.783944 0.544879 0.878008 0.041 Uiso 1 1 calc R U . . .
C04X C 1.2224(3) 0.3105(2) 0.70066(18) 0.0191(10) Uani 1 1 d . . . . .
H04X H 1.173834 0.336038 0.693297 0.023 Uiso 1 1 calc R U . . .
C04Y C 1.3111(3) 0.4350(2) 0.8980(2) 0.0229(10) Uani 1 1 d . . . . .
H04Y H 1.310057 0.404264 0.923764 0.028 Uiso 1 1 calc R U . . .
C04Z C 1.0439(4) 0.3697(3) 0.45693(19) 0.0311(12) Uani 1 1 d . . . . .
H04Z H 0.992074 0.384358 0.436717 0.037 Uiso 1 1 calc R U . . .
C050 C 0.8869(3) 0.9632(2) 0.6716(2) 0.0263(11) Uani 1 1 d . . . . .
H050 H 0.928286 0.996706 0.661839 0.032 Uiso 1 1 calc R U . . .
C051 C 1.4015(3) 0.0192(3) 0.6642(2) 0.0283(12) Uani 1 1 d . . . . .
H051 H 1.442990 0.013449 0.642994 0.034 Uiso 1 1 calc R U . . .
C052 C 1.2653(3) 0.4611(2) 0.8099(2) 0.0224(10) Uani 1 1 d . . . . .
H052 H 1.232871 0.447834 0.775731 0.027 Uiso 1 1 calc R U . . .
C053 C 0.6347(3) 0.0577(2) 0.75245(19) 0.0237(10) Uani 1 1 d . . . . .
H053 H 0.673463 0.047622 0.730599 0.028 Uiso 1 1 calc R U . . .
C054 C 0.9944(4) 0.5379(2) 0.8764(2) 0.0300(12) Uani 1 1 d . . . . .
H054 H 1.052664 0.563791 0.886443 0.036 Uiso 1 1 calc R U . . .
C40 C 0.1046(4) 0.9244(3) 0.8804(2) 0.0309(12) Uani 1 1 d . . . . .
H40 H 0.115439 0.901096 0.910659 0.037 Uiso 1 1 calc R U . . .
C056 C 0.4746(5) 0.4309(3) 0.5942(2) 0.0434(16) Uani 1 1 d . . . . .
H056 H 0.465172 0.387461 0.576683 0.052 Uiso 1 1 calc R U . . .
C057 C 0.5553(5) 0.4737(3) 0.5973(2) 0.0469(17) Uani 1 1 d . . . . .
H057 H 0.600335 0.459361 0.581451 0.056 Uiso 1 1 calc R U . . .
C058 C 0.8862(4) 0.0520(3) 0.9730(2) 0.0295(12) Uani 1 1 d . . . . .
H058 H 0.864260 0.023933 0.996477 0.035 Uiso 1 1 calc R U . . .
C059 C 0.5202(3) 0.0879(3) 0.8143(2) 0.0277(11) Uani 1 1 d . . . . .
H059 H 0.480194 0.098372 0.835256 0.033 Uiso 1 1 calc R U . . .
C05A C 0.8738(4) 0.8984(3) 0.6492(2) 0.0308(12) Uani 1 1 d . . . . .
H05A H 0.905628 0.887627 0.623788 0.037 Uiso 1 1 calc R U . . .
C05B C 0.4217(4) 0.5167(2) 0.64260(19) 0.0274(12) Uani 1 1 d . . . . .
C05D C 0.5677(3) 0.1392(3) 0.7946(2) 0.0271(11) Uani 1 1 d . . . . .
H05D H 0.559866 0.184564 0.801224 0.032 Uiso 1 1 calc R U . . .
C7 C 0.4426(4) 0.6020(3) 1.0417(2) 0.0349(13) Uani 1 1 d . . . . .
H7 H 0.498012 0.590555 1.060403 0.042 Uiso 1 1 calc R U . . .
C05F C 0.8292(4) 0.0644(3) 0.9287(2) 0.0271(11) Uani 1 1 d . . . . .
H05F H 0.767532 0.044962 0.921640 0.033 Uiso 1 1 calc R U . . .
C05G C 1.3632(3) 0.5434(2) 0.8719(2) 0.0280(12) Uani 1 1 d . . . . .
H05G H 1.397264 0.586955 0.880191 0.034 Uiso 1 1 calc R U . . .
C05H C 0.5704(4) 0.5367(3) 0.6230(2) 0.0386(14) Uani 1 1 d . . . . .
H05H H 0.626100 0.564838 0.625062 0.046 Uiso 1 1 calc R U . . .
C05I C 1.3613(3) 0.4989(2) 0.9099(2) 0.0272(11) Uani 1 1 d . . . . .
H05I H 1.394183 0.512033 0.944072 0.033 Uiso 1 1 calc R U . . .
C05J C 1.3860(3) -0.0284(2) 0.6980(2) 0.0256(11) Uani 1 1 d . . . . .
H05J H 1.415831 -0.067005 0.699540 0.031 Uiso 1 1 calc R U . . .
C05K C 0.5295(3) 0.0218(3) 0.8041(2) 0.0266(11) Uani 1 1 d . . . . .
H05K H 0.497831 -0.012957 0.818909 0.032 Uiso 1 1 calc R U . . .
C38 C 0.0369(3) 1.0103(2) 0.8329(2) 0.0311(13) Uani 1 1 d . . . . .
H38 H 0.001184 1.045707 0.830792 0.037 Uiso 1 1 calc R U . . .
C05M C 0.7484(4) 0.4281(3) 0.5230(2) 0.0330(13) Uani 1 1 d . . . . .
H05M H 0.774670 0.471934 0.537781 0.040 Uiso 1 1 calc R U . . .
C4 C 0.2779(4) 0.6348(3) 0.9885(2) 0.0357(13) Uani 1 1 d . . . . .
H4 H 0.221580 0.645310 0.970278 0.043 Uiso 1 1 calc R U . . .
C5 C 0.2791(4) 0.5904(3) 1.0257(2) 0.0433(15) Uani 1 1 d . . . . .
H5 H 0.224381 0.570202 1.033399 0.052 Uiso 1 1 calc R U . . .
C05P C 0.1437(4) 0.5466(3) 0.6019(2) 0.0288(12) Uani 1 1 d . . . . .
H05P H 0.169402 0.576202 0.580677 0.035 Uiso 1 1 calc R U . . .
C05Q C 0.5856(3) 0.0063(2) 0.77190(19) 0.0242(11) Uani 1 1 d . . . . .
H05Q H 0.590290 -0.039243 0.763278 0.029 Uiso 1 1 calc R U . . .
C05R C 0.6412(5) 0.3570(3) 0.4574(2) 0.0515(18) Uani 1 1 d . . . . .
H05R H 0.592763 0.351825 0.427925 0.062 Uiso 1 1 calc R U . . .
C05S C 0.4094(4) 0.4516(3) 0.6164(2) 0.0375(14) Uani 1 1 d . . . . .
H05S H 0.354771 0.422216 0.614352 0.045 Uiso 1 1 calc R U . . .
C05T C 0.1125(4) 0.5242(2) 0.6844(2) 0.0328(13) Uani 1 1 d . . . . .
H05T H 0.117209 0.538549 0.719372 0.039 Uiso 1 1 calc R U . . .
C05U C 1.3162(3) 0.5248(2) 0.8223(2) 0.0238(11) Uani 1 1 d . . . . .
H05U H 1.318182 0.555314 0.796407 0.029 Uiso 1 1 calc R U . . .
C05V C 1.1264(4) 0.3875(3) 0.4461(2) 0.0423(15) Uani 1 1 d . . . . .
H05V H 1.131210 0.413593 0.417890 0.051 Uiso 1 1 calc R U . . .
C39 C 0.0530(4) 0.9768(3) 0.8770(3) 0.0387(15) Uani 1 1 d . . . . .
H39 H 0.028744 0.989595 0.905279 0.046 Uiso 1 1 calc R U . . .
C05X C 0.6804(5) 0.4200(3) 0.4789(2) 0.0455(16) Uani 1 1 d . . . . .
H05X H 0.660639 0.458477 0.463400 0.055 Uiso 1 1 calc R U . . .
C05Y C 1.2046(4) 0.3677(3) 0.4760(2) 0.0468(17) Uani 1 1 d . . . . .
H05Y H 1.261658 0.380805 0.468159 0.056 Uiso 1 1 calc R U . . .
C05Z C 0.0988(4) 0.4829(3) 0.5823(2) 0.0393(14) Uani 1 1 d . . . . .
H05Z H 0.094455 0.468429 0.547388 0.047 Uiso 1 1 calc R U . . .
C6 C 0.3630(4) 0.5751(3) 1.0524(3) 0.0465(16) Uani 1 1 d . . . . .
H6 H 0.364110 0.545078 1.078781 0.056 Uiso 1 1 calc R U . . .
C061 C 0.0607(4) 0.4409(3) 0.6136(3) 0.0408(15) Uani 1 1 d . . . . .
H061 H 0.029473 0.397831 0.599908 0.049 Uiso 1 1 calc R U . . .
C062 C 0.0675(4) 0.4610(3) 0.6641(3) 0.0454(16) Uani 1 1 d . . . . .
H062 H 0.041465 0.431592 0.685353 0.054 Uiso 1 1 calc R U . . .
C063 C 0.5600(7) 0.5240(4) 0.7722(3) 0.070(2) Uani 1 1 d . . . . .
H06A H 0.498042 0.532591 0.756910 0.084 Uiso 1 1 calc R U . . .
H06B H 0.602810 0.560541 0.763608 0.084 Uiso 1 1 calc R U . . .
C065 C -0.2022(8) 0.5019(5) 0.7119(3) 0.086(3) Uani 0.9 1 d . . P . .
H06E H -0.171037 0.480309 0.741734 0.103 Uiso 0.9 1 calc R U P . .
H06F H -0.264541 0.477594 0.701010 0.103 Uiso 0.9 1 calc R U P . .
C068 C 0.7020(8) 1.2854(4) 0.8734(4) 0.051(3) Uani 0.63 1 d . . P . .
H06C H 0.739897 1.260160 0.855959 0.061 Uiso 0.63 1 calc R U P . .
H06D H 0.742481 1.322011 0.896354 0.061 Uiso 0.63 1 calc R U P . .
ClA Cl -0.1501(2) 0.49200(12) 0.66456(12) 0.0930(6) Uani 0.9 1 d . . P . .
C47 C 0.1250(7) 0.7573(5) 1.0037(4) 0.070(3) Uani 0.81 1 d . U P . .
H47A H 0.191483 0.759327 1.011087 0.084 Uiso 0.81 1 calc R U P . .
H47B H 0.110901 0.800149 1.017541 0.084 Uiso 0.81 1 calc R U P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 Ir1 Cl1 82.78(3) . . ?
N1 Ir1 Cl1 88.08(11) . . ?
N1 Ir1 Cl2 100.04(11) . . ?
N3 Ir1 Cl1 98.37(11) . . ?
N3 Ir1 Cl2 87.29(11) . . ?
N3 Ir1 N1 170.83(15) . . ?
C1 Ir1 Cl1 89.05(13) . . ?
C1 Ir1 Cl2 171.83(13) . . ?
C1 Ir1 N1 79.85(17) . . ?
C1 Ir1 N3 93.68(17) . . ?
C1 Ir1 C24 100.76(18) . . ?
C24 Ir1 Cl1 170.11(13) . . ?
C24 Ir1 Cl2 87.40(13) . . ?
C24 Ir1 N1 94.82(17) . . ?
C24 Ir1 N3 79.92(17) . . ?
Cl2 Ir2 Cl1 83.17(3) . . ?
N00G Ir2 Cl1 86.93(11) . . ?
N00G Ir2 Cl2 98.66(11) . . ?
N00U Ir2 Cl1 98.19(11) . . ?
N00U Ir2 Cl2 87.67(11) . . ?
N00U Ir2 N00G 172.33(15) . . ?
C00Z Ir2 Cl1 171.12(13) . . ?
C00Z Ir2 Cl2 88.02(13) . . ?
C00Z Ir2 N00G 95.53(17) . . ?
C00Z Ir2 N00U 80.28(17) . . ?
C02X Ir2 Cl1 92.50(13) . . ?
C02X Ir2 Cl2 175.65(13) . . ?
C02X Ir2 N00G 80.65(16) . . ?
C02X Ir2 N00U 93.37(17) . . ?
C02X Ir2 C00Z 96.32(18) . . ?
Cl08 Ir03 Cl07 83.10(3) . . ?
N00J Ir03 Cl07 87.22(11) . . ?
N00J Ir03 Cl08 96.61(10) . . ?
N00J Ir03 N00K 172.67(15) . . ?
N00K Ir03 Cl07 99.37(11) . . ?
N00K Ir03 Cl08 87.43(10) . . ?
C02I Ir03 Cl07 88.72(13) . . ?
C02I Ir03 Cl08 171.46(13) . . ?
C02I Ir03 N00J 80.46(17) . . ?
C02I Ir03 N00K 96.38(17) . . ?
C02U Ir03 Cl07 174.54(12) . . ?
C02U Ir03 Cl08 91.44(12) . . ?
C02U Ir03 N00J 93.48(17) . . ?
C02U Ir03 N00K 80.26(17) . . ?
C02U Ir03 C02I 96.73(18) . . ?
Cl08 Ir04 Cl07 83.53(3) . . ?
N00H Ir04 Cl07 88.93(11) . . ?
N00H Ir04 Cl08 95.94(11) . . ?
N00H Ir04 N00N 172.56(15) . . ?
N00N Ir04 Cl07 97.69(10) . . ?
N00N Ir04 Cl08 88.20(10) . . ?
C015 Ir04 Cl07 88.67(13) . . ?
C015 Ir04 Cl08 171.32(13) . . ?
C015 Ir04 N00H 80.05(17) . . ?
C015 Ir04 N00N 96.66(16) . . ?
C01K Ir04 Cl07 173.75(13) . . ?
C01K Ir04 Cl08 90.60(13) . . ?
C01K Ir04 N00H 93.81(17) . . ?
C01K Ir04 N00N 79.94(16) . . ?
C01K Ir04 C015 97.32(18) . . ?
Ir2 Cl1 Ir1 96.48(3) . . ?
Ir1 Cl2 Ir2 97.53(4) . . ?
Ir04 Cl07 Ir03 96.38(3) . . ?
Ir04 Cl08 Ir03 96.96(4) . . ?
C019 N00G Ir2 139.1(3) . . ?
C024 N00G Ir2 113.6(3) . . ?
C024 N00G C019 106.7(4) . . ?
C01E N00H Ir04 114.7(3) . . ?
C01E N00H C02H 107.4(4) . . ?
C02H N00H Ir04 137.7(3) . . ?
C02M N00J Ir03 114.5(3) . . ?
C02M N00J C03B 107.6(4) . . ?
C03B N00J Ir03 137.7(3) . . ?
C01I N00K Ir03 114.0(3) . . ?
C01I N00K C035 107.3(4) . . ?
C035 N00K Ir03 138.4(3) . . ?
C11 N1 Ir1 114.7(3) . . ?
C11 N1 C23 107.9(4) . . ?
C23 N1 Ir1 137.4(3) . . ?
C01G N00M C01B 125.3(4) . . ?
C01I N00M C01B 125.1(4) . . ?
C01I N00M C01G 106.7(4) . . ?
C00X N00N Ir04 113.5(3) . . ?
C00X N00N C011 107.1(4) . . ?
C011 N00N Ir04 139.3(3) . . ?
C00W N00O C01T 126.0(4) . . ?
C02M N00O C00W 108.0(4) . . ?
C02M N00O C01T 126.1(4) . . ?
C00X N00P C017 107.6(4) . . ?
C00X N00P C036 126.9(4) . . ?
C017 N00P C036 125.2(4) . . ?
C34 N3 Ir1 114.9(3) . . ?
C34 N3 C46 107.7(4) . . ?
C46 N3 Ir1 137.2(3) . . ?
C11 N2 C12 128.8(4) . . ?
C11 N2 C18 106.5(4) . . ?
C18 N2 C12 122.8(4) . . ?
C01E N00S C02F 106.8(4) . . ?
C01E N00S C03I 124.4(4) . . ?
C02F N00S C03I 128.7(4) . . ?
C34 N4 C35 128.4(4) . . ?
C34 N4 C41 107.0(4) . . ?
C41 N4 C35 124.4(4) . . ?
C01Z N00U Ir2 115.3(3) . . ?
C01Z N00U C02C 107.1(4) . . ?
C02C N00U Ir2 137.4(3) . . ?
N00O C00W C02K 131.0(4) . . ?
N00O C00W C03B 106.5(4) . . ?
C02K C00W C03B 122.4(4) . . ?
N00N C00X N00P 110.8(4) . . ?
N00N C00X C010 117.2(4) . . ?
N00P C00X C010 130.8(4) . . ?
C01Z N00Y C02A 108.0(4) . . ?
C01Z N00Y C02S 128.3(4) . . ?
C02A N00Y C02S 122.7(4) . . ?
C01A C00Z Ir2 115.1(3) . . ?
C01U C00Z Ir2 127.4(3) . . ?
C01U C00Z C01A 117.0(4) . . ?
C01K C010 C00X 111.9(4) . . ?
C021 C010 C00X 125.7(4) . . ?
C021 C010 C01K 121.8(4) . . ?
N00N C011 C016 130.8(4) . . ?
N00N C011 C017 108.2(4) . . ?
C016 C011 C017 121.0(4) . . ?
C10 C1 Ir1 115.5(3) . . ?
C2 C1 Ir1 127.6(3) . . ?
C2 C1 C10 116.4(4) . . ?
C01M C013 C02D 122.8(4) . . ?
C01M C013 C02E 119.1(4) . . ?
C02D C013 C02E 118.1(4) . . ?
C016 C014 H014 119.1 . . ?
C016 C014 C026 121.9(4) . . ?
C026 C014 H014 119.1 . . ?
C01D C015 Ir04 128.9(3) . . ?
C01D C015 C022 116.4(4) . . ?
C022 C015 Ir04 114.6(3) . . ?
C011 C016 H016 121.7 . . ?
C014 C016 C011 116.6(4) . . ?
C014 C016 H016 121.7 . . ?
N00P C017 C011 106.2(4) . . ?
C049 C017 N00P 131.3(4) . . ?
C049 C017 C011 122.4(4) . . ?
C33 C24 Ir1 115.0(3) . . ?
C25 C24 Ir1 127.7(3) . . ?
C25 C24 C33 116.8(4) . . ?
N00G C019 C01O 130.9(4) . . ?
N00G C019 C029 108.6(4) . . ?
C01O C019 C029 120.3(4) . . ?
C00Z C01A C01Z 111.2(4) . . ?
C03T C01A C00Z 122.0(4) . . ?
C03T C01A C01Z 126.7(4) . . ?
C03U C01B N00M 120.1(4) . . ?
C03X C01B N00M 119.3(4) . . ?
C03X C01B C03U 120.6(5) . . ?
N1 C11 N2 111.1(4) . . ?
N1 C11 C10 117.4(4) . . ?
N2 C11 C10 130.9(4) . . ?
C015 C01D H01D 118.5 . . ?
C015 C01D C03A 122.9(4) . . ?
C03A C01D H01D 118.5 . . ?
N00H C01E N00S 111.3(4) . . ?
N00H C01E C022 117.3(4) . . ?
N00S C01E C022 130.3(4) . . ?
C30 C31 C26 119.0(4) . . ?
C32 C31 C26 118.7(4) . . ?
C32 C31 C30 122.3(5) . . ?
C02N C01G N00M 131.8(4) . . ?
C02N C01G C035 121.9(4) . . ?
C035 C01G N00M 106.3(4) . . ?
N3 C34 N4 110.5(4) . . ?
N3 C34 C33 117.5(4) . . ?
N4 C34 C33 131.6(4) . . ?
N00K C01I N00M 111.4(4) . . ?
N00K C01I C01Q 117.0(4) . . ?
N00M C01I C01Q 131.0(4) . . ?
C13 C12 N2 118.9(4) . . ?
C13 C12 C17 121.3(5) . . ?
C17 C12 N2 119.7(4) . . ?
C010 C01K Ir04 114.2(3) . . ?
C03C C01K Ir04 128.5(4) . . ?
C03C C01K C010 117.2(4) . . ?
C01R C01L H01L 118.9 . . ?
C01R C01L C03K 122.1(4) . . ?
C03K C01L H01L 118.9 . . ?
C013 C01M H01M 118.7 . . ?
C02I C01M C013 122.6(4) . . ?
C02I C01M H01M 118.7 . . ?
C024 N01N C029 107.0(4) . . ?
C024 N01N C04D 126.4(4) . . ?
C029 N01N C04D 126.4(4) . . ?
C019 C01O H01O 121.2 . . ?
C034 C01O C019 117.5(4) . . ?
C034 C01O H01O 121.2 . . ?
C01U C01P C02B 119.4(4) . . ?
C01U C01P C031 121.6(4) . . ?
C031 C01P C02B 119.0(4) . . ?
C02U C01Q C01I 111.0(4) . . ?
C04G C01Q C01I 126.5(4) . . ?
C04G C01Q C02U 122.2(4) . . ?
C01L C01R H01R 121.4 . . ?
C01L C01R C02C 117.3(4) . . ?
C02C C01R H01R 121.4 . . ?
C24 C33 C34 111.4(4) . . ?
C32 C33 C24 122.2(4) . . ?
C32 C33 C34 126.4(4) . . ?
C02J C01T N00O 119.0(4) . . ?
C03L C01T N00O 119.2(4) . . ?
C03L C01T C02J 121.8(4) . . ?
C00Z C01U C01P 122.5(4) . . ?
C00Z C01U H01U 118.7 . . ?
C01P C01U H01U 118.7 . . ?
C023 C01V C02I 121.7(4) . . ?
C023 C01V C02M 126.1(4) . . ?
C02I C01V C02M 112.0(4) . . ?
C03C C01W C030 119.5(4) . . ?
C03C C01W C04S 122.0(5) . . ?
C04S C01W C030 118.5(4) . . ?
C36 C35 N4 118.9(4) . . ?
C36 C35 C40 120.9(4) . . ?
C40 C35 N4 120.2(4) . . ?
C31 C26 C27 118.6(4) . . ?
C25 C26 C31 119.5(4) . . ?
C25 C26 C27 121.9(4) . . ?
N00U C01Z N00Y 110.4(4) . . ?
N00U C01Z C01A 117.0(4) . . ?
N00Y C01Z C01A 132.3(4) . . ?
C1 C10 C11 111.1(4) . . ?
C9 C10 C1 122.4(4) . . ?
C9 C10 C11 126.5(4) . . ?
C010 C021 H021 120.0 . . ?
C010 C021 C030 120.1(4) . . ?
C030 C021 H021 120.0 . . ?
C015 C022 C01E 111.7(4) . . ?
C039 C022 C015 122.7(4) . . ?
C039 C022 C01E 125.3(4) . . ?
C01V C023 H023 120.0 . . ?
C01V C023 C02E 120.1(4) . . ?
C02E C023 H023 120.0 . . ?
N00G C024 N01N 111.1(4) . . ?
N00G C024 C03V 117.6(4) . . ?
N01N C024 C03V 130.0(4) . . ?
C02K C025 H025 119.3 . . ?
C02K C025 C04Q 121.3(4) . . ?
C04Q C025 H025 119.3 . . ?
C014 C026 H026 119.1 . . ?
C049 C026 C014 121.9(4) . . ?
C049 C026 H026 119.1 . . ?
C18 C19 H19 122.1 . . ?
C20 C19 H19 122.1 . . ?
C20 C19 C18 115.9(5) . . ?
C02U C028 H028 118.7 . . ?
C02U C028 C04C 122.5(5) . . ?
C04C C028 H028 118.7 . . ?
N01N C029 C019 106.5(4) . . ?
N01N C029 C03H 131.2(4) . . ?
C03H C029 C019 122.2(4) . . ?
N00Y C02A C02C 105.9(4) . . ?
C02Q C02A N00Y 131.3(4) . . ?
C02Q C02A C02C 122.8(4) . . ?
C03T C02B C01P 118.8(4) . . ?
C04T C02B C01P 118.7(4) . . ?
C04T C02B C03T 122.5(4) . . ?
N00U C02C C01R 131.6(4) . . ?
N00U C02C C02A 108.6(4) . . ?
C01R C02C C02A 119.8(4) . . ?
C013 C02D H02D 119.4 . . ?
C02P C02D C013 121.3(5) . . ?
C02P C02D H02D 119.4 . . ?
C013 C02E C040 119.2(4) . . ?
C023 C02E C013 119.3(4) . . ?
C023 C02E C040 121.5(4) . . ?
N00S C02F C02H 106.8(4) . . ?
N00S C02F C03P 131.1(4) . . ?
C03P C02F C02H 122.1(4) . . ?
C02J C02G H02G 119.8 . . ?
C05J C02G H02G 119.8 . . ?
C05J C02G C02J 120.5(5) . . ?
N00H C02H C02F 107.6(4) . . ?
C03R C02H N00H 131.5(4) . . ?
C03R C02H C02F 120.8(4) . . ?
C01M C02I Ir03 128.7(3) . . ?
C01M C02I C01V 117.1(4) . . ?
C01V C02I Ir03 114.0(3) . . ?
C01T C02J H02J 120.6 . . ?
C02G C02J C01T 118.8(5) . . ?
C02G C02J H02J 120.6 . . ?
C00W C02K H02K 121.7 . . ?
C025 C02K C00W 116.5(4) . . ?
C025 C02K H02K 121.7 . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.5(5) . . ?
C28 C27 H27 119.7 . . ?
N00J C02M N00O 110.4(4) . . ?
N00J C02M C01V 116.8(4) . . ?
N00O C02M C01V 132.0(4) . . ?
C01G C02N H02N 121.6 . . ?
C04P C02N C01G 116.8(5) . . ?
C04P C02N H02N 121.6 . . ?
C12 C13 H13 120.3 . . ?
C12 C13 C14 119.4(5) . . ?
C14 C13 H13 120.3 . . ?
C02D C02P H02P 119.7 . . ?
C02D C02P C04H 120.6(5) . . ?
C04H C02P H02P 119.7 . . ?
C02A C02Q H02Q 121.6 . . ?
C03K C02Q C02A 116.8(4) . . ?
C03K C02Q H02Q 121.6 . . ?
C04G C02R C04C 118.1(4) . . ?
C04Z C02R C04C 119.4(5) . . ?
C04Z C02R C04G 122.4(5) . . ?
C04F C02S N00Y 118.7(4) . . ?
C04F C02S C04U 121.3(4) . . ?
C04U C02S N00Y 119.8(4) . . ?
C43 C42 H42 121.4 . . ?
C43 C42 C41 117.1(4) . . ?
C41 C42 H42 121.4 . . ?
C01Q C02U Ir03 114.7(3) . . ?
C028 C02U Ir03 128.6(4) . . ?
C028 C02U C01Q 116.5(4) . . ?
C24 C25 C26 122.7(4) . . ?
C24 C25 H25 118.6 . . ?
C26 C25 H25 118.6 . . ?
N2 C18 C19 131.2(5) . . ?
N2 C18 C23 107.3(4) . . ?
C19 C18 C23 121.5(4) . . ?
C037 C02X Ir2 129.2(4) . . ?
C037 C02X C03V 116.5(4) . . ?
C03V C02X Ir2 114.3(3) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.9(5) . . ?
C15 C14 H14 120.1 . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.2(5) . . ?
C01W C030 C054 119.4(4) . . ?
C021 C030 C01W 119.0(4) . . ?
C021 C030 C054 121.6(5) . . ?
C01P C031 H031 119.6 . . ?
C03N C031 C01P 120.8(5) . . ?
C03N C031 H031 119.6 . . ?
C31 C30 H30 119.6 . . ?
C29 C30 C31 120.8(5) . . ?
C29 C30 H30 119.6 . . ?
N3 C46 C45 130.5(4) . . ?
N3 C46 C41 107.9(4) . . ?
C41 C46 C45 121.4(4) . . ?
C01O C034 H034 119.2 . . ?
C01O C034 C03M 121.6(4) . . ?
C03M C034 H034 119.2 . . ?
N00K C035 C01G 108.2(4) . . ?
N00K C035 C03O 130.6(4) . . ?
C03O C035 C01G 121.2(4) . . ?
C04Y C036 N00P 119.9(4) . . ?
C04Y C036 C052 121.2(4) . . ?
C052 C036 N00P 119.0(4) . . ?
C02X C037 H037 119.0 . . ?
C02X C037 C044 122.0(5) . . ?
C044 C037 H037 119.0 . . ?
C03A C038 H038 119.4 . . ?
C04N C038 H038 119.4 . . ?
C04N C038 C03A 121.2(5) . . ?
C022 C039 H039 120.0 . . ?
C022 C039 C04L 119.9(4) . . ?
C04L C039 H039 120.0 . . ?
C01D C03A C038 123.3(4) . . ?
C01D C03A C04L 119.3(4) . . ?
C038 C03A C04L 117.4(4) . . ?
N00J C03B C00W 107.3(4) . . ?
N00J C03B C04X 132.3(4) . . ?
C04X C03B C00W 120.2(4) . . ?
C01K C03C C01W 122.5(4) . . ?
C01K C03C H03C 118.7 . . ?
C01W C03C H03C 118.7 . . ?
C12 C17 C16 119.0(5) . . ?
C12 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
C45 C44 H44 118.9 . . ?
C45 C44 C43 122.3(4) . . ?
C43 C44 H44 118.9 . . ?
C46 C45 H45 121.9 . . ?
C44 C45 C46 116.3(4) . . ?
C44 C45 H45 121.9 . . ?
C27 C28 H28 119.6 . . ?
C27 C28 C29 120.8(5) . . ?
C29 C28 H28 119.6 . . ?
C029 C03H H03H 121.7 . . ?
C03M C03H C029 116.7(4) . . ?
C03M C03H H03H 121.7 . . ?
C053 C03I N00S 118.5(4) . . ?
C05D C03I N00S 120.0(4) . . ?
C05D C03I C053 121.2(5) . . ?
C1 C2 H2 118.6 . . ?
C1 C2 C3 122.7(4) . . ?
C3 C2 H2 118.6 . . ?
C01L C03K H03K 119.4 . . ?
C02Q C03K C01L 121.2(4) . . ?
C02Q C03K H03K 119.4 . . ?
C01T C03L H03L 120.8 . . ?
C01T C03L C051 118.4(5) . . ?
C051 C03L H03L 120.8 . . ?
C034 C03M H03M 119.2 . . ?
C03H C03M C034 121.6(4) . . ?
C03H C03M H03M 119.2 . . ?
C031 C03N H03N 120.0 . . ?
C031 C03N C048 120.1(5) . . ?
C048 C03N H03N 120.0 . . ?
C035 C03O H03O 121.6 . . ?
C03S C03O C035 116.8(4) . . ?
C03S C03O H03O 121.6 . . ?
C02F C03P H03P 121.8 . . ?
C04B C03P C02F 116.3(5) . . ?
C04B C03P H03P 121.8 . . ?
C03V C03Q H03Q 119.8 . . ?
C03V C03Q C05B 120.3(5) . . ?
C05B C03Q H03Q 119.8 . . ?
C02H C03R H03R 121.4 . . ?
C02H C03R C041 117.2(4) . . ?
C041 C03R H03R 121.4 . . ?
C03O C03S H03S 119.2 . . ?
C03O C03S C04P 121.6(5) . . ?
C04P C03S H03S 119.2 . . ?
C01A C03T C02B 120.2(4) . . ?
C01A C03T H03T 119.9 . . ?
C02B C03T H03T 119.9 . . ?
C01B C03U H03U 120.3 . . ?
C01B C03U C05R 119.3(5) . . ?
C05R C03U H03U 120.3 . . ?
C02X C03V C024 110.8(4) . . ?
C03Q C03V C024 126.5(4) . . ?
C03Q C03V C02X 122.2(4) . . ?
C42 C43 C44 121.0(4) . . ?
C42 C43 H43 119.5 . . ?
C44 C43 H43 119.5 . . ?
C01B C03X H03X 120.1 . . ?
C01B C03X C05M 119.7(5) . . ?
C05M C03X H03X 120.1 . . ?
C10 C9 H9 120.0 . . ?
C10 C9 C8 119.9(4) . . ?
C8 C9 H9 120.0 . . ?
C23 C22 H22 121.6 . . ?
C23 C22 C21 116.7(5) . . ?
C21 C22 H22 121.6 . . ?
C02E C040 H040 119.6 . . ?
C04H C040 C02E 120.9(5) . . ?
C04H C040 H040 119.6 . . ?
C03R C041 H041 119.3 . . ?
C03R C041 C04B 121.4(5) . . ?
C04B C041 H041 119.3 . . ?
C19 C20 H20 118.7 . . ?
C19 C20 C21 122.7(5) . . ?
C21 C20 H20 118.7 . . ?
C35 C36 H36 119.9 . . ?
C35 C36 C37 120.1(5) . . ?
C37 C36 H36 119.9 . . ?
C037 C044 C05H 122.0(5) . . ?
C05B C044 C037 119.9(5) . . ?
C05B C044 C05H 118.1(5) . . ?
C30 C29 C28 120.3(5) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C04F C046 H046 119.9 . . ?
C050 C046 H046 119.9 . . ?
C050 C046 C04F 120.3(5) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.1(4) . . ?
C33 C32 H32 119.9 . . ?
C03N C048 H048 119.6 . . ?
C04T C048 C03N 120.8(5) . . ?
C04T C048 H048 119.6 . . ?
C017 C049 H049 121.9 . . ?
C026 C049 C017 116.2(4) . . ?
C026 C049 H049 121.9 . . ?
N1 C23 C18 107.2(4) . . ?
C22 C23 N1 131.2(4) . . ?
C22 C23 C18 121.6(4) . . ?
C03P C04B C041 122.2(5) . . ?
C03P C04B H04B 118.9 . . ?
C041 C04B H04B 118.9 . . ?
C028 C04C C02R 120.1(4) . . ?
C028 C04C C04E 122.1(5) . . ?
C02R C04C C04E 117.8(5) . . ?
C05P C04D N01N 119.6(4) . . ?
C05P C04D C05T 122.4(5) . . ?
C05T C04D N01N 117.9(4) . . ?
C04C C04E H04E 119.6 . . ?
C05Y C04E C04C 120.9(6) . . ?
C05Y C04E H04E 119.6 . . ?
C02S C04F C046 119.1(4) . . ?
C02S C04F H04F 120.5 . . ?
C046 C04F H04F 120.5 . . ?
C01Q C04G C02R 120.5(5) . . ?
C01Q C04G H04G 119.8 . . ?
C02R C04G H04G 119.8 . . ?
C02P C04H H04H 120.0 . . ?
C040 C04H C02P 120.0(4) . . ?
C040 C04H H04H 120.0 . . ?
C36 C37 H37 120.1 . . ?
C38 C37 C36 119.7(5) . . ?
C38 C37 H37 120.1 . . ?
C2 C3 C4 121.7(5) . . ?
C8 C3 C2 119.3(4) . . ?
C8 C3 C4 119.0(5) . . ?
C14 C15 C16 120.1(5) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C039 C04L C03A 118.8(4) . . ?
C039 C04L C05F 121.3(4) . . ?
C05F C04L C03A 119.9(4) . . ?
N4 C41 C46 106.8(4) . . ?
C42 C41 N4 131.3(4) . . ?
C42 C41 C46 121.8(4) . . ?
C038 C04N H04N 119.4 . . ?
C038 C04N C058 121.1(5) . . ?
C058 C04N H04N 119.4 . . ?
C9 C8 C3 119.1(4) . . ?
C9 C8 C7 122.4(5) . . ?
C3 C8 C7 118.5(5) . . ?
C02N C04P C03S 121.6(5) . . ?
C02N C04P H04P 119.2 . . ?
C03S C04P H04P 119.2 . . ?
C025 C04Q H04Q 119.0 . . ?
C04X C04Q C025 122.0(4) . . ?
C04X C04Q H04Q 119.0 . . ?
C22 C21 C20 121.6(5) . . ?
C22 C21 H21 119.2 . . ?
C20 C21 H21 119.2 . . ?
C01W C04S H04S 119.7 . . ?
C04W C04S C01W 120.5(5) . . ?
C04W C04S H04S 119.7 . . ?
C02B C04T H04T 119.7 . . ?
C048 C04T C02B 120.7(5) . . ?
C048 C04T H04T 119.7 . . ?
C02S C04U H04U 120.5 . . ?
C05A C04U C02S 119.0(5) . . ?
C05A C04U H04U 120.5 . . ?
C04W C04V H04V 119.7 . . ?
C054 C04V H04V 119.7 . . ?
C054 C04V C04W 120.5(5) . . ?
C04S C04W C04V 120.7(5) . . ?
C04S C04W H04W 119.6 . . ?
C04V C04W H04W 119.6 . . ?
C03B C04X H04X 121.3 . . ?
C04Q C04X C03B 117.4(4) . . ?
C04Q C04X H04X 121.3 . . ?
C036 C04Y H04Y 120.5 . . ?
C036 C04Y C05I 119.1(5) . . ?
C05I C04Y H04Y 120.5 . . ?
C02R C04Z H04Z 119.7 . . ?
C05V C04Z C02R 120.7(5) . . ?
C05V C04Z H04Z 119.7 . . ?
C046 C050 H050 120.0 . . ?
C05A C050 C046 120.1(4) . . ?
C05A C050 H050 120.0 . . ?
C03L C051 H051 119.7 . . ?
C05J C051 C03L 120.5(5) . . ?
C05J C051 H051 119.7 . . ?
C036 C052 H052 120.4 . . ?
C036 C052 C05U 119.3(5) . . ?
C05U C052 H052 120.4 . . ?
C03I C053 H053 120.3 . . ?
C03I C053 C05Q 119.5(5) . . ?
C05Q C053 H053 120.3 . . ?
C030 C054 H054 119.8 . . ?
C04V C054 C030 120.3(5) . . ?
C04V C054 H054 119.8 . . ?
C35 C40 H40 120.7 . . ?
C35 C40 C39 118.6(5) . . ?
C39 C40 H40 120.7 . . ?
C057 C056 H056 120.1 . . ?
C05S C056 H056 120.1 . . ?
C05S C056 C057 119.7(5) . . ?
C056 C057 H057 119.6 . . ?
C05H C057 C056 120.9(6) . . ?
C05H C057 H057 119.6 . . ?
C04N C058 H058 120.2 . . ?
C05F C058 C04N 119.6(5) . . ?
C05F C058 H058 120.2 . . ?
C05D C059 H059 119.4 . . ?
C05D C059 C05K 121.3(5) . . ?
C05K C059 H059 119.4 . . ?
C04U C05A H05A 119.8 . . ?
C050 C05A C04U 120.3(5) . . ?
C050 C05A H05A 119.8 . . ?
C03Q C05B C05S 122.1(5) . . ?
C044 C05B C03Q 118.4(4) . . ?
C044 C05B C05S 119.3(5) . . ?
C03I C05D C059 118.8(5) . . ?
C03I C05D H05D 120.6 . . ?
C059 C05D H05D 120.6 . . ?
C8 C7 H7 120.0 . . ?
C6 C7 C8 120.0(5) . . ?
C6 C7 H7 120.0 . . ?
C04L C05F H05F 119.6 . . ?
C058 C05F C04L 120.9(5) . . ?
C058 C05F H05F 119.6 . . ?
C05I C05G H05G 119.8 . . ?
C05U C05G H05G 119.8 . . ?
C05U C05G C05I 120.4(5) . . ?
C044 C05H H05H 119.6 . . ?
C057 C05H C044 120.8(6) . . ?
C057 C05H H05H 119.6 . . ?
C04Y C05I H05I 119.9 . . ?
C05G C05I C04Y 120.1(5) . . ?
C05G C05I H05I 119.9 . . ?
C02G C05J C051 120.0(4) . . ?
C02G C05J H05J 120.0 . . ?
C051 C05J H05J 120.0 . . ?
C059 C05K H05K 120.3 . . ?
C059 C05K C05Q 119.4(5) . . ?
C05Q C05K H05K 120.3 . . ?
C37 C38 H38 119.9 . . ?
C37 C38 C39 120.1(5) . . ?
C39 C38 H38 119.9 . . ?
C03X C05M H05M 120.0 . . ?
C05X C05M C03X 120.0(5) . . ?
C05X C05M H05M 120.0 . . ?
C3 C4 H4 119.3 . . ?
C5 C4 C3 121.3(5) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 H5 120.6 . . ?
C4 C5 C6 118.8(5) . . ?
C6 C5 H5 120.6 . . ?
C04D C05P H05P 120.8 . . ?
C04D C05P C05Z 118.4(5) . . ?
C05Z C05P H05P 120.8 . . ?
C053 C05Q C05K 119.7(5) . . ?
C053 C05Q H05Q 120.2 . . ?
C05K C05Q H05Q 120.2 . . ?
C03U C05R H05R 120.2 . . ?
C05X C05R C03U 119.7(6) . . ?
C05X C05R H05R 120.2 . . ?
C056 C05S C05B 121.2(6) . . ?
C056 C05S H05S 119.4 . . ?
C05B C05S H05S 119.4 . . ?
C04D C05T H05T 120.8 . . ?
C04D C05T C062 118.4(5) . . ?
C062 C05T H05T 120.8 . . ?
C052 C05U H05U 120.0 . . ?
C05G C05U C052 119.9(5) . . ?
C05G C05U H05U 120.0 . . ?
C04Z C05V H05V 119.6 . . ?
C04Z C05V C05Y 120.8(5) . . ?
C05Y C05V H05V 119.6 . . ?
C40 C39 H39 119.7 . . ?
C38 C39 C40 120.6(5) . . ?
C38 C39 H39 119.7 . . ?
C05M C05X H05X 119.7 . . ?
C05R C05X C05M 120.7(5) . . ?
C05R C05X H05X 119.7 . . ?
C04E C05Y C05V 120.3(6) . . ?
C04E C05Y H05Y 119.9 . . ?
C05V C05Y H05Y 119.9 . . ?
C05P C05Z H05Z 120.0 . . ?
C061 C05Z C05P 120.0(5) . . ?
C061 C05Z H05Z 120.0 . . ?
C7 C6 C5 122.1(5) . . ?
C7 C6 H6 118.9 . . ?
C5 C6 H6 118.9 . . ?
C05Z C061 H061 119.7 . . ?
C062 C061 C05Z 120.5(5) . . ?
C062 C061 H061 119.7 . . ?
C05T C062 H062 119.9 . . ?
C061 C062 C05T 120.3(6) . . ?
C061 C062 H062 119.9 . . ?
Cl09 C063 H06A 108.7 . . ?
Cl09 C063 H06B 108.7 . . ?
Cl0A C063 Cl09 114.0(4) . . ?
Cl0A C063 H06A 108.7 . . ?
Cl0A C063 H06B 108.7 . . ?
H06A C063 H06B 107.6 . . ?
Cl6 C065 H06E 108.2 . . ?
Cl6 C065 H06F 108.2 . . ?
H06E C065 H06F 107.4 . . ?
ClA C065 Cl6 116.3(6) . . ?
ClA C065 H06E 108.2 . . ?
ClA C065 H06F 108.2 . . ?
Cl7 C068 H06C 108.9 . . ?
Cl7 C068 H06D 108.9 . . ?
Cl3 C068 Cl7 113.4(7) . . ?
Cl3 C068 H06C 108.9 . . ?
Cl3 C068 H06D 108.9 . . ?
H06C C068 H06D 107.7 . . ?
Cl5 C47 H47A 109.4 . . ?
Cl5 C47 H47B 109.4 . . ?
Cl4 C47 Cl5 111.1(6) . . ?
Cl4 C47 H47A 109.4 . . ?
Cl4 C47 H47B 109.4 . . ?
H47A C47 H47B 108.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 Cl1 2.5297(10) . ?
Ir1 Cl2 2.4999(11) . ?
Ir1 N1 2.039(4) . ?
Ir1 N3 2.033(4) . ?
Ir1 C1 1.989(5) . ?
Ir1 C24 2.001(4) . ?
Ir2 Cl1 2.5106(10) . ?
Ir2 Cl2 2.5001(10) . ?
Ir2 N00G 2.039(4) . ?
Ir2 N00U 2.020(4) . ?
Ir2 C00Z 1.992(4) . ?
Ir2 C02X 1.992(4) . ?
Ir03 Cl07 2.5207(11) . ?
Ir03 Cl08 2.5040(10) . ?
Ir03 N00J 2.026(4) . ?
Ir03 N00K 2.042(4) . ?
Ir03 C02I 1.993(4) . ?
Ir03 C02U 1.981(5) . ?
Ir04 Cl07 2.5047(10) . ?
Ir04 Cl08 2.4990(11) . ?
Ir04 N00H 2.036(4) . ?
Ir04 N00N 2.053(4) . ?
Ir04 C015 2.001(4) . ?
Ir04 C01K 1.995(4) . ?
Cl09 C063 1.750(7) . ?
Cl0A C063 1.731(8) . ?
Cl7 C068 1.750(12) . ?
Cl3 C068 1.719(9) . ?
Cl6 C065 1.708(9) . ?
Cl5 C47 1.733(10) . ?
N00G C019 1.380(5) . ?
N00G C024 1.342(5) . ?
N00H C01E 1.329(6) . ?
N00H C02H 1.396(6) . ?
Cl4 C47 1.716(11) . ?
N00J C02M 1.339(5) . ?
N00J C03B 1.391(6) . ?
N00K C01I 1.323(6) . ?
N00K C035 1.389(6) . ?
N1 C11 1.334(6) . ?
N1 C23 1.394(6) . ?
N00M C01B 1.435(6) . ?
N00M C01G 1.398(6) . ?
N00M C01I 1.370(6) . ?
N00N C00X 1.333(5) . ?
N00N C011 1.389(6) . ?
N00O C00W 1.383(6) . ?
N00O C01T 1.435(5) . ?
N00O C02M 1.356(6) . ?
N00P C00X 1.361(6) . ?
N00P C017 1.389(5) . ?
N00P C036 1.437(6) . ?
N3 C34 1.328(6) . ?
N3 C46 1.392(6) . ?
N2 C11 1.373(6) . ?
N2 C12 1.440(6) . ?
N2 C18 1.397(6) . ?
N00S C01E 1.375(6) . ?
N00S C02F 1.392(6) . ?
N00S C03I 1.444(6) . ?
N4 C34 1.378(6) . ?
N4 C35 1.441(5) . ?
N4 C41 1.391(6) . ?
N00U C01Z 1.341(6) . ?
N00U C02C 1.384(6) . ?
C00W C02K 1.388(6) . ?
C00W C03B 1.405(6) . ?
C00X C010 1.451(6) . ?
N00Y C01Z 1.369(6) . ?
N00Y C02A 1.382(6) . ?
N00Y C02S 1.444(5) . ?
C00Z C01A 1.442(6) . ?
C00Z C01U 1.381(6) . ?
C010 C01K 1.441(6) . ?
C010 C021 1.392(6) . ?
C011 C016 1.393(6) . ?
C011 C017 1.398(6) . ?
C1 C10 1.442(6) . ?
C1 C2 1.382(6) . ?
C013 C01M 1.409(6) . ?
C013 C02D 1.424(6) . ?
C013 C02E 1.428(7) . ?
C014 H014 0.9500 . ?
C014 C016 1.386(7) . ?
C014 C026 1.396(7) . ?
C015 C01D 1.381(6) . ?
C015 C022 1.439(6) . ?
C016 H016 0.9500 . ?
C017 C049 1.385(6) . ?
C24 C33 1.432(6) . ?
C24 C25 1.379(6) . ?
C019 C01O 1.395(6) . ?
C019 C029 1.401(6) . ?
C01A C01Z 1.448(6) . ?
C01A C03T 1.380(6) . ?
C01B C03U 1.398(7) . ?
C01B C03X 1.371(7) . ?
C11 C10 1.447(6) . ?
C01D H01D 0.9500 . ?
C01D C03A 1.411(6) . ?
C01E C022 1.451(6) . ?
C31 C26 1.421(7) . ?
C31 C30 1.417(6) . ?
C31 C32 1.409(6) . ?
C01G C02N 1.392(7) . ?
C01G C035 1.397(6) . ?
C34 C33 1.450(6) . ?
C01I C01Q 1.462(6) . ?
C12 C13 1.375(7) . ?
C12 C17 1.382(7) . ?
C01K C03C 1.379(6) . ?
C01L H01L 0.9500 . ?
C01L C01R 1.371(6) . ?
C01L C03K 1.409(7) . ?
C01M H01M 0.9500 . ?
C01M C02I 1.383(6) . ?
N01N C024 1.368(6) . ?
N01N C029 1.386(6) . ?
N01N C04D 1.437(5) . ?
C01O H01O 0.9500 . ?
C01O C034 1.376(6) . ?
C01P C01U 1.415(6) . ?
C01P C02B 1.426(6) . ?
C01P C031 1.419(6) . ?
C01Q C02U 1.456(6) . ?
C01Q C04G 1.373(7) . ?
C01R H01R 0.9500 . ?
C01R C02C 1.397(6) . ?
C33 C32 1.389(6) . ?
C01T C02J 1.385(7) . ?
C01T C03L 1.383(7) . ?
C01U H01U 0.9500 . ?
C01V C023 1.388(6) . ?
C01V C02I 1.443(6) . ?
C01V C02M 1.449(6) . ?
C01W C030 1.422(7) . ?
C01W C03C 1.417(6) . ?
C01W C04S 1.417(7) . ?
C35 C36 1.372(7) . ?
C35 C40 1.383(7) . ?
C26 C27 1.429(6) . ?
C26 C25 1.412(6) . ?
C10 C9 1.383(7) . ?
C021 H021 0.9500 . ?
C021 C030 1.415(6) . ?
C022 C039 1.379(6) . ?
C023 H023 0.9500 . ?
C023 C02E 1.407(6) . ?
C024 C03V 1.465(6) . ?
C025 H025 0.9500 . ?
C025 C02K 1.382(7) . ?
C025 C04Q 1.406(7) . ?
C026 H026 0.9500 . ?
C026 C049 1.383(7) . ?
C19 H19 0.9500 . ?
C19 C18 1.402(7) . ?
C19 C20 1.368(7) . ?
C028 H028 0.9500 . ?
C028 C02U 1.383(6) . ?
C028 C04C 1.411(7) . ?
C029 C03H 1.396(6) . ?
C02A C02C 1.407(6) . ?
C02A C02Q 1.381(6) . ?
C02B C03T 1.417(6) . ?
C02B C04T 1.417(6) . ?
C02D H02D 0.9500 . ?
C02D C02P 1.366(7) . ?
C02E C040 1.429(6) . ?
C02F C02H 1.409(6) . ?
C02F C03P 1.393(7) . ?
C02G H02G 0.9500 . ?
C02G C02J 1.384(7) . ?
C02G C05J 1.380(7) . ?
C02H C03R 1.389(6) . ?
C02J H02J 0.9500 . ?
C02K H02K 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.355(7) . ?
C02N H02N 0.9500 . ?
C02N C04P 1.378(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.393(7) . ?
C02P H02P 0.9500 . ?
C02P C04H 1.418(8) . ?
C02Q H02Q 0.9500 . ?
C02Q C03K 1.373(7) . ?
C02R C04C 1.428(7) . ?
C02R C04G 1.423(7) . ?
C02R C04Z 1.408(7) . ?
C02S C04F 1.376(7) . ?
C02S C04U 1.388(7) . ?
C42 H42 0.9500 . ?
C42 C43 1.383(7) . ?
C42 C41 1.389(6) . ?
C25 H25 0.9500 . ?
C18 C23 1.404(6) . ?
C02X C037 1.385(6) . ?
C02X C03V 1.448(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.381(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.387(7) . ?
C16 C15 1.386(8) . ?
C030 C054 1.422(7) . ?
C031 H031 0.9500 . ?
C031 C03N 1.375(7) . ?
C30 H30 0.9500 . ?
C30 C29 1.361(7) . ?
C46 C45 1.399(6) . ?
C46 C41 1.394(6) . ?
C034 H034 0.9500 . ?
C034 C03M 1.410(7) . ?
C035 C03O 1.393(6) . ?
C036 C04Y 1.382(7) . ?
C036 C052 1.390(7) . ?
C037 H037 0.9500 . ?
C037 C044 1.418(7) . ?
C038 H038 0.9500 . ?
C038 C03A 1.425(6) . ?
C038 C04N 1.366(7) . ?
C039 H039 0.9500 . ?
C039 C04L 1.414(6) . ?
C03A C04L 1.427(7) . ?
C03B C04X 1.394(6) . ?
C03C H03C 0.9500 . ?
C17 H17 0.9500 . ?
C44 H44 0.9500 . ?
C44 C45 1.386(6) . ?
C44 C43 1.403(7) . ?
C45 H45 0.9500 . ?
C28 H28 0.9500 . ?
C28 C29 1.411(8) . ?
C03H H03H 0.9500 . ?
C03H C03M 1.372(7) . ?
C03I C053 1.381(7) . ?
C03I C05D 1.374(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.418(7) . ?
C03K H03K 0.9500 . ?
C03L H03L 0.9500 . ?
C03L C051 1.390(7) . ?
C03M H03M 0.9500 . ?
C03N H03N 0.9500 . ?
C03N C048 1.400(7) . ?
C03O H03O 0.9500 . ?
C03O C03S 1.386(7) . ?
C03P H03P 0.9500 . ?
C03P C04B 1.382(7) . ?
C03Q H03Q 0.9500 . ?
C03Q C03V 1.366(6) . ?
C03Q C05B 1.421(7) . ?
C03R H03R 0.9500 . ?
C03R C041 1.392(7) . ?
C03S H03S 0.9500 . ?
C03S C04P 1.406(7) . ?
C03T H03T 0.9500 . ?
C03U H03U 0.9500 . ?
C03U C05R 1.399(8) . ?
C43 H43 0.9500 . ?
C03X H03X 0.9500 . ?
C03X C05M 1.394(7) . ?
C9 H9 0.9500 . ?
C9 C8 1.414(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.376(7) . ?
C22 C21 1.384(7) . ?
C040 H040 0.9500 . ?
C040 C04H 1.365(7) . ?
C041 H041 0.9500 . ?
C041 C04B 1.400(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.397(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.387(7) . ?
C044 C05B 1.414(8) . ?
C044 C05H 1.422(7) . ?
C29 H29 0.9500 . ?
C046 H046 0.9500 . ?
C046 C04F 1.388(6) . ?
C046 C050 1.384(7) . ?
C32 H32 0.9500 . ?
C048 H048 0.9500 . ?
C048 C04T 1.373(7) . ?
C049 H049 0.9500 . ?
C04B H04B 0.9500 . ?
C04C C04E 1.435(7) . ?
C04D C05P 1.372(7) . ?
C04D C05T 1.375(7) . ?
C04E H04E 0.9500 . ?
C04E C05Y 1.361(8) . ?
C04F H04F 0.9500 . ?
C04G H04G 0.9500 . ?
C04H H04H 0.9500 . ?
C37 H37 0.9500 . ?
C37 C38 1.372(8) . ?
C3 C8 1.418(7) . ?
C3 C4 1.426(7) . ?
C15 H15 0.9500 . ?
C04L C05F 1.418(7) . ?
C04N H04N 0.9500 . ?
C04N C058 1.410(7) . ?
C8 C7 1.431(7) . ?
C04P H04P 0.9500 . ?
C04Q H04Q 0.9500 . ?
C04Q C04X 1.373(7) . ?
C21 H21 0.9500 . ?
C04S H04S 0.9500 . ?
C04S C04W 1.372(7) . ?
C04T H04T 0.9500 . ?
C04U H04U 0.9500 . ?
C04U C05A 1.386(7) . ?
C04V H04V 0.9500 . ?
C04V C04W 1.402(8) . ?
C04V C054 1.364(7) . ?
C04W H04W 0.9500 . ?
C04X H04X 0.9500 . ?
C04Y H04Y 0.9500 . ?
C04Y C05I 1.395(7) . ?
C04Z H04Z 0.9500 . ?
C04Z C05V 1.363(8) . ?
C050 H050 0.9500 . ?
C050 C05A 1.379(7) . ?
C051 H051 0.9500 . ?
C051 C05J 1.383(7) . ?
C052 H052 0.9500 . ?
C052 C05U 1.398(6) . ?
C053 H053 0.9500 . ?
C053 C05Q 1.388(7) . ?
C054 H054 0.9500 . ?
C40 H40 0.9500 . ?
C40 C39 1.392(7) . ?
C056 H056 0.9500 . ?
C056 C057 1.397(10) . ?
C056 C05S 1.364(9) . ?
C057 H057 0.9500 . ?
C057 C05H 1.380(8) . ?
C058 H058 0.9500 . ?
C058 C05F 1.368(7) . ?
C059 H059 0.9500 . ?
C059 C05D 1.377(7) . ?
C059 C05K 1.379(7) . ?
C05A H05A 0.9500 . ?
C05B C05S 1.425(7) . ?
C05D H05D 0.9500 . ?
C7 H7 0.9500 . ?
C7 C6 1.362(8) . ?
C05F H05F 0.9500 . ?
C05G H05G 0.9500 . ?
C05G C05I 1.393(7) . ?
C05G C05U 1.375(7) . ?
C05H H05H 0.9500 . ?
C05I H05I 0.9500 . ?
C05J H05J 0.9500 . ?
C05K H05K 0.9500 . ?
C05K C05Q 1.391(7) . ?
C38 H38 0.9500 . ?
C38 C39 1.381(8) . ?
C05M H05M 0.9500 . ?
C05M C05X 1.382(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.371(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.409(9) . ?
C05P H05P 0.9500 . ?
C05P C05Z 1.394(7) . ?
C05Q H05Q 0.9500 . ?
C05R H05R 0.9500 . ?
C05R C05X 1.375(9) . ?
C05S H05S 0.9500 . ?
C05T H05T 0.9500 . ?
C05T C062 1.391(7) . ?
C05U H05U 0.9500 . ?
C05V H05V 0.9500 . ?
C05V C05Y 1.406(9) . ?
C39 H39 0.9500 . ?
C05X H05X 0.9500 . ?
C05Y H05Y 0.9500 . ?
C05Z H05Z 0.9500 . ?
C05Z C061 1.381(9) . ?
C6 H6 0.9500 . ?
C061 H061 0.9500 . ?
C061 C062 1.370(9) . ?
C062 H062 0.9500 . ?
C063 H06A 0.9900 . ?
C063 H06B 0.9900 . ?
C065 H06E 0.9900 . ?
C065 H06F 0.9900 . ?
C065 ClA 1.652(10) . ?
C068 H06C 0.9900 . ?
C068 H06D 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir1 N1 C11 N2 179.8(3) . . . . ?
Ir1 N1 C11 C10 -7.9(5) . . . . ?
Ir1 N1 C23 C18 179.2(3) . . . . ?
Ir1 N1 C23 C22 1.7(8) . . . . ?
Ir1 N3 C34 N4 -179.0(3) . . . . ?
Ir1 N3 C34 C33 -5.2(5) . . . . ?
Ir1 N3 C46 C45 1.5(8) . . . . ?
Ir1 N3 C46 C41 177.1(3) . . . . ?
Ir1 C1 C10 C11 9.7(5) . . . . ?
Ir1 C1 C10 C9 -172.9(4) . . . . ?
Ir1 C1 C2 C3 168.8(4) . . . . ?
Ir1 C24 C33 C34 10.2(5) . . . . ?
Ir1 C24 C33 C32 -172.1(4) . . . . ?
Ir1 C24 C25 C26 170.2(3) . . . . ?
Ir2 N00G C019 C01O -1.9(8) . . . . ?
Ir2 N00G C019 C029 173.5(4) . . . . ?
Ir2 N00G C024 N01N -177.1(3) . . . . ?
Ir2 N00G C024 C03V -8.7(5) . . . . ?
Ir2 N00U C01Z N00Y -177.4(3) . . . . ?
Ir2 N00U C01Z C01A -2.8(5) . . . . ?
Ir2 N00U C02C C01R -5.1(8) . . . . ?
Ir2 N00U C02C C02A 176.0(3) . . . . ?
Ir2 C00Z C01A C01Z 10.2(5) . . . . ?
Ir2 C00Z C01A C03T -169.9(3) . . . . ?
Ir2 C00Z C01U C01P 167.2(3) . . . . ?
Ir2 C02X C037 C044 178.4(4) . . . . ?
Ir2 C02X C03V C024 15.4(5) . . . . ?
Ir2 C02X C03V C03Q -172.3(4) . . . . ?
Ir03 N00J C02M N00O -179.3(3) . . . . ?
Ir03 N00J C02M C01V 9.8(5) . . . . ?
Ir03 N00J C03B C00W -178.2(3) . . . . ?
Ir03 N00J C03B C04X -3.3(8) . . . . ?
Ir03 N00K C01I N00M -171.1(3) . . . . ?
Ir03 N00K C01I C01Q 16.8(5) . . . . ?
Ir03 N00K C035 C01G 170.0(3) . . . . ?
Ir03 N00K C035 C03O -11.6(8) . . . . ?
Ir04 N00H C01E N00S 179.8(3) . . . . ?
Ir04 N00H C01E C022 10.5(5) . . . . ?
Ir04 N00H C02H C02F -176.8(3) . . . . ?
Ir04 N00H C02H C03R -0.9(8) . . . . ?
Ir04 N00N C00X N00P -177.3(3) . . . . ?
Ir04 N00N C00X C010 14.3(5) . . . . ?
Ir04 N00N C011 C016 -4.7(8) . . . . ?
Ir04 N00N C011 C017 178.9(3) . . . . ?
Ir04 C015 C01D C03A -177.1(3) . . . . ?
Ir04 C015 C022 C01E -8.8(5) . . . . ?
Ir04 C015 C022 C039 177.5(4) . . . . ?
Ir04 C01K C03C C01W -177.5(4) . . . . ?
N00G C019 C01O C034 174.1(5) . . . . ?
N00G C019 C029 N01N -1.6(5) . . . . ?
N00G C019 C029 C03H -178.2(4) . . . . ?
N00G C024 C03V C02X -4.1(6) . . . . ?
N00G C024 C03V C03Q -176.0(5) . . . . ?
N00H C01E C022 C015 -1.3(6) . . . . ?
N00H C01E C022 C039 172.3(4) . . . . ?
N00H C02H C03R C041 -174.7(5) . . . . ?
N00J C03B C04X C04Q -174.3(5) . . . . ?
N00K C01I C01Q C02U -6.4(5) . . . . ?
N00K C01I C01Q C04G 167.9(4) . . . . ?
N00K C035 C03O C03S -178.0(5) . . . . ?
N1 C11 C10 C1 -1.0(6) . . . . ?
N1 C11 C10 C9 -178.3(4) . . . . ?
N00M C01B C03U C05R 177.7(5) . . . . ?
N00M C01B C03X C05M -179.7(5) . . . . ?
N00M C01G C02N C04P 175.7(5) . . . . ?
N00M C01G C035 N00K 1.6(5) . . . . ?
N00M C01G C035 C03O -177.0(4) . . . . ?
N00M C01I C01Q C02U -176.7(4) . . . . ?
N00M C01I C01Q C04G -2.4(8) . . . . ?
N00N C00X C010 C01K -1.8(6) . . . . ?
N00N C00X C010 C021 169.1(4) . . . . ?
N00N C011 C016 C014 -175.6(5) . . . . ?
N00N C011 C017 N00P 0.6(5) . . . . ?
N00N C011 C017 C049 178.1(4) . . . . ?
N00O C00W C02K C025 173.4(5) . . . . ?
N00O C00W C03B N00J 1.0(5) . . . . ?
N00O C00W C03B C04X -174.6(4) . . . . ?
N00O C01T C02J C02G 176.8(4) . . . . ?
N00O C01T C03L C051 -176.7(4) . . . . ?
N00P C00X C010 C01K -167.4(5) . . . . ?
N00P C00X C010 C021 3.5(8) . . . . ?
N00P C017 C049 C026 175.0(5) . . . . ?
N00P C036 C04Y C05I -179.1(4) . . . . ?
N00P C036 C052 C05U 179.3(4) . . . . ?
N3 C34 C33 C24 -3.2(6) . . . . ?
N3 C34 C33 C32 179.2(4) . . . . ?
N3 C46 C45 C44 175.9(5) . . . . ?
N3 C46 C41 N4 -1.2(5) . . . . ?
N3 C46 C41 C42 -178.6(4) . . . . ?
N2 C11 C10 C1 169.5(5) . . . . ?
N2 C11 C10 C9 -7.8(8) . . . . ?
N2 C12 C13 C14 173.7(5) . . . . ?
N2 C12 C17 C16 -172.7(5) . . . . ?
N2 C18 C23 N1 -0.5(5) . . . . ?
N2 C18 C23 C22 177.2(4) . . . . ?
N00S C01E C022 C015 -168.1(5) . . . . ?
N00S C01E C022 C039 5.5(8) . . . . ?
N00S C02F C02H N00H 0.5(5) . . . . ?
N00S C02F C02H C03R -176.0(4) . . . . ?
N00S C02F C03P C04B 173.7(5) . . . . ?
N00S C03I C053 C05Q 170.4(4) . . . . ?
N00S C03I C05D C059 -169.5(4) . . . . ?
N4 C34 C33 C24 169.1(5) . . . . ?
N4 C34 C33 C32 -8.5(8) . . . . ?
N4 C35 C36 C37 179.0(4) . . . . ?
N4 C35 C40 C39 -179.2(5) . . . . ?
C00W N00O C01T C02J 108.7(5) . . . . ?
C00W N00O C01T C03L -72.9(6) . . . . ?
C00W N00O C02M N00J -3.9(5) . . . . ?
C00W N00O C02M C01V 165.1(5) . . . . ?
C00W C03B C04X C04Q 0.1(7) . . . . ?
C00X N00N C011 C016 173.7(5) . . . . ?
C00X N00N C011 C017 -2.7(5) . . . . ?
C00X N00P C017 C011 1.6(5) . . . . ?
C00X N00P C017 C049 -175.5(5) . . . . ?
C00X N00P C036 C04Y 119.6(5) . . . . ?
C00X N00P C036 C052 -61.1(6) . . . . ?
C00X C010 C01K Ir04 -12.1(5) . . . . ?
C00X C010 C01K C03C 170.4(4) . . . . ?
C00X C010 C021 C030 -168.8(4) . . . . ?
N00Y C02A C02C N00U -0.6(5) . . . . ?
N00Y C02A C02C C01R -179.7(4) . . . . ?
N00Y C02A C02Q C03K 179.0(5) . . . . ?
N00Y C02S C04F C046 175.5(4) . . . . ?
N00Y C02S C04U C05A -176.6(5) . . . . ?
C00Z C01A C01Z N00U -4.8(6) . . . . ?
C00Z C01A C01Z N00Y 168.4(5) . . . . ?
C00Z C01A C03T C02B 0.1(7) . . . . ?
C010 C01K C03C C01W -0.3(7) . . . . ?
C010 C021 C030 C01W -0.3(7) . . . . ?
C010 C021 C030 C054 177.7(5) . . . . ?
C011 N00N C00X N00P 3.8(5) . . . . ?
C011 N00N C00X C010 -164.6(4) . . . . ?
C011 C017 C049 C026 -1.8(7) . . . . ?
C1 C10 C9 C8 1.6(7) . . . . ?
C1 C2 C3 C8 4.4(8) . . . . ?
C1 C2 C3 C4 -174.3(5) . . . . ?
C013 C01M C02I Ir03 -172.7(3) . . . . ?
C013 C01M C02I C01V 1.6(7) . . . . ?
C013 C02D C02P C04H -0.2(8) . . . . ?
C013 C02E C040 C04H 1.1(7) . . . . ?
C014 C026 C049 C017 0.5(8) . . . . ?
C015 C01D C03A C038 -178.4(4) . . . . ?
C015 C01D C03A C04L 0.8(7) . . . . ?
C015 C022 C039 C04L -0.1(7) . . . . ?
C016 C011 C017 N00P -176.1(4) . . . . ?
C016 C011 C017 C049 1.3(7) . . . . ?
C016 C014 C026 C049 1.2(8) . . . . ?
C017 N00P C00X N00N -3.4(5) . . . . ?
C017 N00P C00X C010 162.9(5) . . . . ?
C017 N00P C036 C04Y -68.2(6) . . . . ?
C017 N00P C036 C052 111.1(5) . . . . ?
C017 C011 C016 C014 0.4(7) . . . . ?
C24 C33 C32 C31 -0.3(7) . . . . ?
C019 N00G C024 N01N -4.2(5) . . . . ?
C019 N00G C024 C03V 164.2(4) . . . . ?
C019 C01O C034 C03M 2.5(7) . . . . ?
C019 C029 C03H C03M 3.4(7) . . . . ?
C01A C00Z C01U C01P -4.5(7) . . . . ?
C01B N00M C01G C02N 21.0(8) . . . . ?
C01B N00M C01G C035 -160.4(4) . . . . ?
C01B N00M C01I N00K 158.1(4) . . . . ?
C01B N00M C01I C01Q -31.2(7) . . . . ?
C01B C03U C05R C05X 2.1(10) . . . . ?
C01B C03X C05M C05X 1.9(8) . . . . ?
C11 N1 C23 C18 1.5(5) . . . . ?
C11 N1 C23 C22 -175.9(5) . . . . ?
C11 N2 C12 C13 58.7(7) . . . . ?
C11 N2 C12 C17 -125.9(5) . . . . ?
C11 N2 C18 C19 -178.9(5) . . . . ?
C11 N2 C18 C23 -0.6(5) . . . . ?
C11 C10 C9 C8 178.6(5) . . . . ?
C01D C015 C022 C01E 175.6(4) . . . . ?
C01D C015 C022 C039 1.8(7) . . . . ?
C01D C03A C04L C039 1.0(7) . . . . ?
C01D C03A C04L C05F -178.5(4) . . . . ?
C01E N00H C02H C02F -2.8(5) . . . . ?
C01E N00H C02H C03R 173.2(5) . . . . ?
C01E N00S C02F C02H 1.9(5) . . . . ?
C01E N00S C02F C03P -175.1(5) . . . . ?
C01E N00S C03I C053 -61.9(6) . . . . ?
C01E N00S C03I C05D 111.9(5) . . . . ?
C01E C022 C039 C04L -173.0(4) . . . . ?
C31 C26 C27 C28 0.3(7) . . . . ?
C31 C26 C25 C24 1.8(7) . . . . ?
C31 C30 C29 C28 0.2(8) . . . . ?
C01G N00M C01B C03U -63.7(7) . . . . ?
C01G N00M C01B C03X 113.5(5) . . . . ?
C01G N00M C01I N00K -3.2(5) . . . . ?
C01G N00M C01I C01Q 167.5(4) . . . . ?
C01G C02N C04P C03S 1.7(8) . . . . ?
C01G C035 C03O C03S 0.3(7) . . . . ?
C34 N3 C46 C45 -172.9(5) . . . . ?
C34 N3 C46 C41 2.7(5) . . . . ?
C34 N4 C35 C36 85.8(6) . . . . ?
C34 N4 C35 C40 -95.0(6) . . . . ?
C34 N4 C41 C42 176.4(5) . . . . ?
C34 N4 C41 C46 -0.7(5) . . . . ?
C34 C33 C32 C31 177.1(4) . . . . ?
C01I N00K C035 C01G -3.6(5) . . . . ?
C01I N00K C035 C03O 174.9(5) . . . . ?
C01I N00M C01B C03U 138.4(5) . . . . ?
C01I N00M C01B C03X -44.3(7) . . . . ?
C01I N00M C01G C02N -177.7(5) . . . . ?
C01I N00M C01G C035 0.9(5) . . . . ?
C01I C01Q C02U Ir03 -7.4(5) . . . . ?
C01I C01Q C02U C028 176.4(4) . . . . ?
C01I C01Q C04G C02R -175.4(4) . . . . ?
C12 N2 C11 N1 -163.0(4) . . . . ?
C12 N2 C11 C10 26.0(8) . . . . ?
C12 N2 C18 C19 -13.1(8) . . . . ?
C12 N2 C18 C23 165.2(4) . . . . ?
C12 C13 C14 C15 -0.6(8) . . . . ?
C01K C010 C021 C030 1.1(7) . . . . ?
C01L C01R C02C N00U -178.5(5) . . . . ?
C01L C01R C02C C02A 0.4(7) . . . . ?
C01M C013 C02D C02P -179.6(5) . . . . ?
C01M C013 C02E C023 -0.6(6) . . . . ?
C01M C013 C02E C040 179.2(4) . . . . ?
N01N C024 C03V C02X 161.6(5) . . . . ?
N01N C024 C03V C03Q -10.3(8) . . . . ?
N01N C029 C03H C03M -172.2(5) . . . . ?
N01N C04D C05P C05Z 177.2(5) . . . . ?
N01N C04D C05T C062 -177.5(5) . . . . ?
C01O C019 C029 N01N 174.4(4) . . . . ?
C01O C019 C029 C03H -2.2(7) . . . . ?
C01O C034 C03M C03H -1.2(8) . . . . ?
C01P C02B C03T C01A -1.4(7) . . . . ?
C01P C02B C04T C048 1.0(7) . . . . ?
C01P C031 C03N C048 0.7(7) . . . . ?
C01R C01L C03K C02Q -0.6(8) . . . . ?
C33 C24 C25 C26 -1.1(7) . . . . ?
C01T N00O C00W C02K 4.1(8) . . . . ?
C01T N00O C00W C03B -178.5(4) . . . . ?
C01T N00O C02M N00J 176.3(4) . . . . ?
C01T N00O C02M C01V -14.6(8) . . . . ?
C01T C03L C051 C05J -0.3(8) . . . . ?
C01U C00Z C01A C01Z -177.0(4) . . . . ?
C01U C00Z C01A C03T 2.8(7) . . . . ?
C01U C01P C02B C03T -0.1(6) . . . . ?
C01U C01P C02B C04T -177.7(4) . . . . ?
C01U C01P C031 C03N 176.8(5) . . . . ?
C01V C023 C02E C013 0.2(7) . . . . ?
C01V C023 C02E C040 -179.6(4) . . . . ?
C01W C030 C054 C04V -0.1(8) . . . . ?
C01W C04S C04W C04V 0.4(9) . . . . ?
C35 N4 C34 N3 -172.0(4) . . . . ?
C35 N4 C34 C33 15.3(8) . . . . ?
C35 N4 C41 C42 -8.9(8) . . . . ?
C35 N4 C41 C46 174.0(4) . . . . ?
C35 C36 C37 C38 0.0(8) . . . . ?
C35 C40 C39 C38 0.5(9) . . . . ?
C26 C31 C30 C29 0.1(7) . . . . ?
C26 C31 C32 C33 0.9(7) . . . . ?
C26 C27 C28 C29 0.0(8) . . . . ?
C01Z N00U C02C C01R -180.0(5) . . . . ?
C01Z N00U C02C C02A 1.1(5) . . . . ?
C01Z N00Y C02A C02C -0.1(5) . . . . ?
C01Z N00Y C02A C02Q -179.1(5) . . . . ?
C01Z N00Y C02S C04F 74.1(6) . . . . ?
C01Z N00Y C02S C04U -110.2(6) . . . . ?
C01Z C01A C03T C02B 179.9(4) . . . . ?
C10 C1 C2 C3 -2.7(7) . . . . ?
C10 C9 C8 C3 0.1(7) . . . . ?
C10 C9 C8 C7 179.5(5) . . . . ?
C021 C010 C01K Ir04 176.7(4) . . . . ?
C021 C010 C01K C03C -0.8(7) . . . . ?
C021 C030 C054 C04V -178.1(5) . . . . ?
C022 C015 C01D C03A -2.1(7) . . . . ?
C022 C039 C04L C03A -1.3(7) . . . . ?
C022 C039 C04L C05F 178.2(5) . . . . ?
C023 C01V C02I Ir03 173.1(3) . . . . ?
C023 C01V C02I C01M -2.0(7) . . . . ?
C023 C01V C02M N00J 175.9(4) . . . . ?
C023 C01V C02M N00O 7.4(8) . . . . ?
C023 C02E C040 C04H -179.1(4) . . . . ?
C024 N00G C019 C01O -171.9(5) . . . . ?
C024 N00G C019 C029 3.5(5) . . . . ?
C024 N01N C029 C019 -0.9(5) . . . . ?
C024 N01N C029 C03H 175.3(5) . . . . ?
C024 N01N C04D C05P -79.1(6) . . . . ?
C024 N01N C04D C05T 99.1(6) . . . . ?
C025 C04Q C04X C03B -2.3(7) . . . . ?
C026 C014 C016 C011 -1.6(7) . . . . ?
C19 C18 C23 N1 177.9(4) . . . . ?
C19 C18 C23 C22 -4.3(7) . . . . ?
C19 C20 C21 C22 -1.9(8) . . . . ?
C028 C04C C04E C05Y 178.6(5) . . . . ?
C029 C019 C01O C034 -0.8(7) . . . . ?
C029 N01N C024 N00G 3.2(5) . . . . ?
C029 N01N C024 C03V -163.3(5) . . . . ?
C029 N01N C04D C05P 94.9(6) . . . . ?
C029 N01N C04D C05T -87.0(6) . . . . ?
C029 C03H C03M C034 -1.7(7) . . . . ?
C02A N00Y C01Z N00U 0.8(5) . . . . ?
C02A N00Y C01Z C01A -172.7(5) . . . . ?
C02A N00Y C02S C04F -92.7(5) . . . . ?
C02A N00Y C02S C04U 83.0(6) . . . . ?
C02A C02Q C03K C01L 0.4(7) . . . . ?
C02B C01P C01U C00Z 3.2(7) . . . . ?
C02B C01P C031 C03N -0.8(7) . . . . ?
C02C N00U C01Z N00Y -1.2(5) . . . . ?
C02C N00U C01Z C01A 173.4(4) . . . . ?
C02C C02A C02Q C03K 0.2(7) . . . . ?
C02D C013 C01M C02I -180.0(4) . . . . ?
C02D C013 C02E C023 179.0(4) . . . . ?
C02D C013 C02E C040 -1.2(6) . . . . ?
C02D C02P C04H C040 0.1(8) . . . . ?
C02E C013 C01M C02I -0.3(7) . . . . ?
C02E C013 C02D C02P 0.8(7) . . . . ?
C02E C040 C04H C02P -0.6(7) . . . . ?
C02F N00S C01E N00H -3.9(5) . . . . ?
C02F N00S C01E C022 163.6(5) . . . . ?
C02F N00S C03I C053 112.8(5) . . . . ?
C02F N00S C03I C05D -73.5(7) . . . . ?
C02F C02H C03R C041 0.8(7) . . . . ?
C02F C03P C04B C041 2.5(8) . . . . ?
C02H N00H C01E N00S 4.2(5) . . . . ?
C02H N00H C01E C022 -165.1(4) . . . . ?
C02H C02F C03P C04B -2.9(7) . . . . ?
C02H C03R C041 C04B -1.2(7) . . . . ?
C02I C01V C023 C02E 1.1(7) . . . . ?
C02I C01V C02M N00J 1.4(6) . . . . ?
C02I C01V C02M N00O -167.1(5) . . . . ?
C02J C01T C03L C051 1.6(7) . . . . ?
C02J C02G C05J C051 1.3(8) . . . . ?
C02K C00W C03B N00J 178.6(4) . . . . ?
C02K C00W C03B C04X 3.0(7) . . . . ?
C02K C025 C04Q C04X 1.7(8) . . . . ?
C27 C26 C25 C24 -179.1(4) . . . . ?
C27 C28 C29 C30 -0.2(8) . . . . ?
C02M N00J C03B C00W -3.3(5) . . . . ?
C02M N00J C03B C04X 171.5(5) . . . . ?
C02M N00O C00W C02K -175.7(5) . . . . ?
C02M N00O C00W C03B 1.7(5) . . . . ?
C02M N00O C01T C02J -71.6(6) . . . . ?
C02M N00O C01T C03L 106.8(5) . . . . ?
C02M C01V C023 C02E -172.8(4) . . . . ?
C02M C01V C02I Ir03 -12.1(5) . . . . ?
C02M C01V C02I C01M 172.7(4) . . . . ?
C02N C01G C035 N00K -179.6(4) . . . . ?
C02N C01G C035 C03O 1.8(7) . . . . ?
C13 C12 C17 C16 2.5(8) . . . . ?
C13 C14 C15 C16 1.7(8) . . . . ?
C02Q C02A C02C N00U 178.5(4) . . . . ?
C02Q C02A C02C C01R -0.6(7) . . . . ?
C02R C04C C04E C05Y -1.1(8) . . . . ?
C02R C04Z C05V C05Y -1.3(9) . . . . ?
C02S N00Y C01Z N00U -167.6(4) . . . . ?
C02S N00Y C01Z C01A 18.9(8) . . . . ?
C02S N00Y C02A C02C 169.1(4) . . . . ?
C02S N00Y C02A C02Q -9.9(8) . . . . ?
C02S C04U C05A C050 1.5(8) . . . . ?
C02U C01Q C04G C02R -1.7(7) . . . . ?
C02U C028 C04C C02R -1.8(7) . . . . ?
C02U C028 C04C C04E 178.6(5) . . . . ?
C25 C24 C33 C34 -177.4(4) . . . . ?
C25 C24 C33 C32 0.3(7) . . . . ?
C25 C26 C27 C28 -178.9(5) . . . . ?
C18 N2 C11 N1 1.7(5) . . . . ?
C18 N2 C11 C10 -169.3(5) . . . . ?
C18 N2 C12 C13 -103.7(5) . . . . ?
C18 N2 C12 C17 71.6(6) . . . . ?
C18 C19 C20 C21 0.5(8) . . . . ?
C02X C037 C044 C05B -4.3(7) . . . . ?
C02X C037 C044 C05H 173.8(5) . . . . ?
C030 C01W C03C C01K 1.2(7) . . . . ?
C030 C01W C04S C04W -0.7(8) . . . . ?
C031 C01P C01U C00Z -174.4(4) . . . . ?
C031 C01P C02B C03T 177.5(4) . . . . ?
C031 C01P C02B C04T -0.1(7) . . . . ?
C031 C03N C048 C04T 0.3(8) . . . . ?
C30 C31 C26 C27 -0.3(7) . . . . ?
C30 C31 C26 C25 178.9(4) . . . . ?
C30 C31 C32 C33 -179.6(4) . . . . ?
C46 N3 C34 N4 -3.2(5) . . . . ?
C46 N3 C34 C33 170.6(4) . . . . ?
C035 N00K C01I N00M 4.3(5) . . . . ?
C035 N00K C01I C01Q -167.9(4) . . . . ?
C035 C01G C02N C04P -2.7(7) . . . . ?
C035 C03O C03S C04P -1.3(7) . . . . ?
C036 N00P C00X N00N 169.9(4) . . . . ?
C036 N00P C00X C010 -23.8(8) . . . . ?
C036 N00P C017 C011 -171.9(4) . . . . ?
C036 N00P C017 C049 11.0(8) . . . . ?
C036 C04Y C05I C05G -0.8(7) . . . . ?
C036 C052 C05U C05G 0.3(7) . . . . ?
C037 C02X C03V C024 -164.8(4) . . . . ?
C037 C02X C03V C03Q 7.5(7) . . . . ?
C037 C044 C05B C03Q 4.2(7) . . . . ?
C037 C044 C05B C05S 179.2(5) . . . . ?
C037 C044 C05H C057 -178.1(5) . . . . ?
C038 C03A C04L C039 -179.8(4) . . . . ?
C038 C03A C04L C05F 0.7(7) . . . . ?
C038 C04N C058 C05F -0.4(8) . . . . ?
C039 C04L C05F C058 -179.8(5) . . . . ?
C03A C038 C04N C058 0.8(8) . . . . ?
C03A C04L C05F C058 -0.3(8) . . . . ?
C03B N00J C02M N00O 4.5(5) . . . . ?
C03B N00J C02M C01V -166.4(4) . . . . ?
C03B C00W C02K C025 -3.6(7) . . . . ?
C03C C01W C030 C021 -0.8(7) . . . . ?
C03C C01W C030 C054 -178.9(5) . . . . ?
C03C C01W C04S C04W 178.7(5) . . . . ?
C17 C12 C13 C14 -1.6(8) . . . . ?
C17 C16 C15 C14 -0.8(8) . . . . ?
C45 C46 C41 N4 174.9(4) . . . . ?
C45 C46 C41 C42 -2.6(7) . . . . ?
C45 C44 C43 C42 -2.5(8) . . . . ?
C03I N00S C01E N00H 171.8(4) . . . . ?
C03I N00S C01E C022 -20.8(8) . . . . ?
C03I N00S C02F C02H -173.4(4) . . . . ?
C03I N00S C02F C03P 9.5(8) . . . . ?
C03I C053 C05Q C05K -0.4(7) . . . . ?
C2 C1 C10 C11 -177.8(4) . . . . ?
C2 C1 C10 C9 -0.3(7) . . . . ?
C2 C3 C8 C9 -3.0(8) . . . . ?
C2 C3 C8 C7 177.6(5) . . . . ?
C2 C3 C4 C5 -178.7(6) . . . . ?
C03K C01L C01R C02C 0.2(7) . . . . ?
C03L C01T C02J C02G -1.5(7) . . . . ?
C03L C051 C05J C02G -1.2(8) . . . . ?
C03N C048 C04T C02B -1.2(8) . . . . ?
C03O C03S C04P C02N 0.3(8) . . . . ?
C03P C02F C02H N00H 177.8(4) . . . . ?
C03P C02F C02H C03R 1.3(7) . . . . ?
C03Q C05B C05S C056 173.6(5) . . . . ?
C03R C041 C04B C03P -0.4(8) . . . . ?
C03T C01A C01Z N00U 175.3(4) . . . . ?
C03T C01A C01Z N00Y -11.5(8) . . . . ?
C03T C02B C04T C048 -176.5(5) . . . . ?
C03U C01B C03X C05M -2.5(8) . . . . ?
C03U C05R C05X C05M -2.7(11) . . . . ?
C03V C02X C037 C044 -1.4(7) . . . . ?
C03V C03Q C05B C044 1.8(7) . . . . ?
C03V C03Q C05B C05S -173.1(5) . . . . ?
C43 C42 C41 N4 -175.0(5) . . . . ?
C43 C42 C41 C46 1.7(7) . . . . ?
C43 C44 C45 C46 1.6(7) . . . . ?
C03X C01B C03U C05R 0.5(9) . . . . ?
C03X C05M C05X C05R 0.6(10) . . . . ?
C9 C8 C7 C6 -177.1(6) . . . . ?
C20 C19 C18 N2 -179.5(5) . . . . ?
C20 C19 C18 C23 2.5(7) . . . . ?
C36 C35 C40 C39 -0.1(8) . . . . ?
C36 C37 C38 C39 0.3(8) . . . . ?
C044 C05B C05S C056 -1.2(8) . . . . ?
C046 C050 C05A C04U -0.8(8) . . . . ?
C32 C31 C26 C27 179.2(4) . . . . ?
C32 C31 C26 C25 -1.7(7) . . . . ?
C32 C31 C30 C29 -179.4(5) . . . . ?
C23 N1 C11 N2 -2.0(5) . . . . ?
C23 N1 C11 C10 170.3(4) . . . . ?
C23 C22 C21 C20 0.1(8) . . . . ?
C04C C028 C02U Ir03 -175.7(4) . . . . ?
C04C C028 C02U C01Q 0.0(6) . . . . ?
C04C C02R C04G C01Q -0.1(7) . . . . ?
C04C C02R C04Z C05V 0.9(8) . . . . ?
C04C C04E C05Y C05V 0.7(10) . . . . ?
C04D N01N C024 N00G 178.1(4) . . . . ?
C04D N01N C024 C03V 11.6(8) . . . . ?
C04D N01N C029 C019 -175.8(4) . . . . ?
C04D N01N C029 C03H 0.4(8) . . . . ?
C04D C05P C05Z C061 1.0(8) . . . . ?
C04D C05T C062 C061 -0.4(9) . . . . ?
C04F C02S C04U C05A -1.0(8) . . . . ?
C04F C046 C050 C05A -0.4(8) . . . . ?
C04G C01Q C02U Ir03 178.1(3) . . . . ?
C04G C01Q C02U C028 1.8(6) . . . . ?
C04G C02R C04C C028 1.9(7) . . . . ?
C04G C02R C04C C04E -178.5(5) . . . . ?
C04G C02R C04Z C05V 179.6(5) . . . . ?
C37 C38 C39 C40 -0.5(9) . . . . ?
C3 C8 C7 C6 2.3(9) . . . . ?
C3 C4 C5 C6 -0.1(10) . . . . ?
C15 C16 C17 C12 -1.3(8) . . . . ?
C41 N4 C34 N3 2.5(5) . . . . ?
C41 N4 C34 C33 -170.2(5) . . . . ?
C41 N4 C35 C36 -87.7(6) . . . . ?
C41 N4 C35 C40 91.4(6) . . . . ?
C41 C42 C43 C44 0.8(8) . . . . ?
C41 C46 C45 C44 0.9(7) . . . . ?
C04N C038 C03A C01D 178.3(5) . . . . ?
C04N C038 C03A C04L -0.9(7) . . . . ?
C04N C058 C05F C04L 0.2(8) . . . . ?
C8 C3 C4 C5 2.6(9) . . . . ?
C8 C7 C6 C5 0.2(10) . . . . ?
C04Q C025 C02K C00W 1.3(8) . . . . ?
C21 C22 C23 N1 -180.0(5) . . . . ?
C21 C22 C23 C18 2.9(7) . . . . ?
C04S C01W C030 C021 178.6(5) . . . . ?
C04S C01W C030 C054 0.5(7) . . . . ?
C04S C01W C03C C01K -178.2(5) . . . . ?
C04T C02B C03T C01A 176.1(4) . . . . ?
C04U C02S C04F C046 -0.2(7) . . . . ?
C04W C04V C054 C030 -0.2(9) . . . . ?
C04Y C036 C052 C05U -1.4(7) . . . . ?
C04Z C02R C04C C028 -179.4(4) . . . . ?
C04Z C02R C04C C04E 0.3(7) . . . . ?
C04Z C02R C04G C01Q -178.9(5) . . . . ?
C04Z C05V C05Y C04E 0.6(10) . . . . ?
C050 C046 C04F C02S 0.9(7) . . . . ?
C052 C036 C04Y C05I 1.6(7) . . . . ?
C053 C03I C05D C059 4.1(8) . . . . ?
C054 C04V C04W C04S 0.0(9) . . . . ?
C40 C35 C36 C37 -0.1(8) . . . . ?
C056 C057 C05H C044 -0.9(9) . . . . ?
C057 C056 C05S C05B 0.4(9) . . . . ?
C059 C05K C05Q C053 3.0(8) . . . . ?
C05B C03Q C03V C024 163.3(5) . . . . ?
C05B C03Q C03V C02X -7.8(7) . . . . ?
C05B C044 C05H C057 0.0(8) . . . . ?
C05D C03I C053 C05Q -3.3(7) . . . . ?
C05D C059 C05K C05Q -2.2(8) . . . . ?
C05H C044 C05B C03Q -174.0(5) . . . . ?
C05H C044 C05B C05S 1.0(7) . . . . ?
C05I C05G C05U C052 0.6(7) . . . . ?
C05J C02G C02J C01T 0.0(7) . . . . ?
C05K C059 C05D C03I -1.3(8) . . . . ?
C4 C3 C8 C9 175.8(5) . . . . ?
C4 C3 C8 C7 -3.6(8) . . . . ?
C4 C5 C6 C7 -1.4(11) . . . . ?
C05P C04D C05T C062 0.6(8) . . . . ?
C05P C05Z C061 C062 -0.8(9) . . . . ?
C05S C056 C057 C05H 0.7(9) . . . . ?
C05T C04D C05P C05Z -0.9(8) . . . . ?
C05U C05G C05I C04Y -0.3(8) . . . . ?
C05Z C061 C062 C05T 0.5(10) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.000 48.7 25.6 ?
2 0.334 0.234 0.474 258.7 126.3 '3 CH2Cl2'
3 0.163 0.765 0.584 11.4 0.0 ?
4 0.230 0.077 0.970 39.8 5.8 ?
5 0.444 0.398 0.826 7.3 0.0 ?
6 0.666 0.766 0.526 258.7 125.5 '3 CH2Cl2'
7 0.556 0.602 0.174 7.3 0.0 ?
8 0.770 0.923 0.030 39.8 5.8 ?
9 0.837 0.235 0.416 11.4 0.0 ?
