#------------------------------------------------------------------------------
#$Date: 2023-05-05 04:59:18 +0300 (Fri, 05 May 2023) $
#$Revision: 283280 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/19/7711973.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_7711973
loop_
_publ_author_name
'Mikhailov, Artem'
'Korobeynikov, Nikita'
'Usoltsev, Andrey'
'Adonin, Sergey A.'
'Kostin, Gennadiy A.'
'Schaniel, Dominik'
_publ_section_title
;
 Bismuth and antimony halometalates containing photoswitchable ruthenium
 nitrosyl complexes.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              919
_journal_page_last               927
_journal_paper_doi               10.1039/d2dt03497b
_journal_volume                  52
_journal_year                    2023
_chemical_formula_moiety         '3(Bi2 Br9), 4(C20 H20 Br N5 O Ru), 4(H2 O)'
_chemical_formula_sum            'C80 H88 Bi6 Br31 N20 O8 Ru4'
_chemical_formula_weight         5593.07
_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   mixed
_audit_creation_date             2022-12-13
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-12-14 deposited with the CCDC.	2022-12-19 downloaded from the CCDC.
;
_cell_angle_alpha                96.349(3)
_cell_angle_beta                 103.183(3)
_cell_angle_gamma                105.167(3)
_cell_formula_units_Z            2
_cell_length_a                   15.1913(13)
_cell_length_b                   17.2926(12)
_cell_length_c                   27.970(3)
_cell_measurement_reflns_used    9870
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      29.39
_cell_measurement_theta_min      2.32
_cell_volume                     6790.5(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_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      150.0
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_av_unetI/netI     0.0793
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            73912
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         1.438
_exptl_absorpt_coefficient_mu    17.348
_exptl_absorpt_correction_T_max  0.7466
_exptl_absorpt_correction_T_min  0.6335
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0858 before and 0.0571 after correction.
The Ratio of minimum to maximum transmission is 0.8485.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear dark orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.735
_exptl_crystal_description       block
_exptl_crystal_F_000             5062
_exptl_crystal_size_max          0.055
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.055
_refine_diff_density_max         3.251
_refine_diff_density_min         -1.934
_refine_diff_density_rms         0.245
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1374
_refine_ls_number_reflns         25709
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0525
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+123.6990P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1066
_refine_ls_wR_factor_ref         0.1150
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19789
_reflns_number_total             25709
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt03497b2.cif
_cod_data_source_block           nk730
_cod_depositor_comments
'Adding full bibliography for 7711973--7711974.cif.'
_cod_original_cell_volume        6790.4(10)
_cod_database_code               7711973
_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   0.449
_shelx_estimated_absorpt_t_min   0.449
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(Br1B) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.002
Uanis(C34) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.001
3. Others
 Sof(Br1A)=1-FVAR(1)
 Sof(Br30)=FVAR(1)
 Sof(Br1B)=1-FVAR(2)
 Sof(Br31)=FVAR(2)
4.a Free rotating group:
 O3(H3A,H3B), O4(H4A,H4B), O2(H2A,H2B), O1(H1A,H1B)
4.b Aromatic/amide H refined with riding coordinates:
 C113(H113), C12(H12), C63(H63), C102(H102), C33(H33), C23(H23), C203(H203),
 C153(H153), C161(H161), C143(H143), C192(H192), C111(H111), C43(H43), C32(H32),
  C42(H42), C121(H121), C142(H142), C202(H202), C193(H193), C13(H13),
 C133(H133), C93(H93), C101(H101), C163(H163), C72(H72), C53(H53), C91(H91),
 C22(H22), C123(H123), C62(H62), C103(H103), C92(H92), C52(H52), C174(H174),
 C82(H82), C152(H152), C112(H112), C54(H54), C172(H172), C11(H11), C83(H83),
 C162(H162), C141(H141), C131(H131), C44(H44), C191(H191), C173(H173),
 C182(H182), C73(H73), C201(H201), C151(H151), C154(H154), C24(H24), C171(H171),
  C51(H51), C204(H204), C61(H61), C31(H31), C144(H144), C14(H14), C71(H71),
 C181(H181), C41(H41), C194(H194), C34(H34), C164(H164), C183(H183), C132(H132),
  C81(H81), C184(H184), C122(H122), C134(H134), C114(H114), C64(H64), C74(H74),
 C124(H124), C94(H94), C21(H21), C104(H104), C84(H84)
;
_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
Bi21 Bi -0.19364(3) 0.03091(2) 0.58636(2) 0.01728(10) Uani 1 1 d . . . . .
Bi11 Bi -0.22419(3) 0.25698(2) 0.59162(2) 0.01820(10) Uani 1 1 d . . . . .
Bi13 Bi 0.18228(3) 0.95009(3) 0.91296(2) 0.02445(11) Uani 1 1 d . . . . .
Bi12 Bi 0.39830(3) 0.54682(3) 0.68895(2) 0.02311(11) Uani 1 1 d . . . . .
Bi23 Bi 0.21548(3) 0.72740(3) 0.92199(2) 0.03375(13) Uani 1 1 d . . . . .
Bi22 Bi 0.58212(4) 0.47755(3) 0.78997(2) 0.03984(14) Uani 1 1 d . . . . .
Ru3 Ru -0.08295(6) 0.67357(5) 0.58215(3) 0.01542(19) Uani 1 1 d . . . . .
Ru2 Ru 0.31944(6) 0.03024(5) 0.66095(3) 0.01580(19) Uani 1 1 d . . . . .
Ru1 Ru -0.33302(6) -0.06130(5) 0.84162(3) 0.0178(2) Uani 1 1 d . . . . .
Ru4 Ru 0.08587(7) 0.31271(6) 0.90359(4) 0.0301(2) Uani 1 1 d . . . . .
Br9 Br -0.35818(8) 0.10326(6) 0.59491(4) 0.0211(2) Uani 1 1 d . . . . .
Br3 Br 0.00309(8) 0.80976(7) 0.63273(4) 0.0239(3) Uani 1 1 d . . . . .
Br8 Br -0.18016(8) 0.14586(7) 0.51379(4) 0.0219(2) Uani 1 1 d . . . . .
Br1 Br -0.47287(8) -0.12770(7) 0.77163(4) 0.0256(3) Uani 1 1 d . . . . .
Br11 Br -0.29804(9) -0.09826(7) 0.51208(5) 0.0267(3) Uani 1 1 d . . . . .
Br15 Br 0.32290(8) 0.45978(7) 0.58343(4) 0.0253(3) Uani 1 1 d . . . . .
Br2 Br 0.45179(8) 0.09662(7) 0.73517(4) 0.0253(3) Uani 1 1 d . . . . .
Br10 Br -0.08952(8) 0.19323(7) 0.65699(5) 0.0281(3) Uani 1 1 d . . . . .
Br12 Br -0.03027(8) 0.00507(7) 0.57807(5) 0.0250(3) Uani 1 1 d . . . . .
Br13 Br -0.20027(9) -0.05452(7) 0.66307(5) 0.0293(3) Uani 1 1 d . . . . .
Br5 Br -0.36618(8) 0.29201(8) 0.52057(5) 0.0278(3) Uani 1 1 d . . . . .
Br7 Br -0.26158(9) 0.33625(7) 0.67009(5) 0.0291(3) Uani 1 1 d . . . . .
Br27 Br 0.18018(9) 0.84883(7) 0.99591(5) 0.0292(3) Uani 1 1 d . . . . .
Br26 Br 0.34584(9) 0.87910(8) 0.90651(5) 0.0301(3) Uani 1 1 d . . . . .
Br14 Br 0.23025(9) 0.56043(8) 0.69926(5) 0.0304(3) Uani 1 1 d . . . . .
Br24 Br 0.28773(9) 1.09161(8) 0.97773(5) 0.0302(3) Uani 1 1 d . . . . .
Br25 Br 0.02176(9) 0.98394(8) 0.91976(5) 0.0334(3) Uani 1 1 d . . . . .
Br4 Br -0.00749(9) 0.17502(7) 0.85771(5) 0.0316(3) Uani 1 1 d . . . . .
Br16 Br 0.44543(9) 0.69135(8) 0.65858(5) 0.0341(3) Uani 1 1 d . . . . .
Br17 Br 0.48927(10) 0.62242(8) 0.78802(5) 0.0361(3) Uani 1 1 d . . . . .
Br21 Br 0.07516(10) 0.77833(9) 0.85243(5) 0.0441(4) Uani 1 1 d . . . . .
Br23 Br 0.18258(11) 1.01801(10) 0.83020(5) 0.0438(4) Uani 1 1 d . . . . .
Br18 Br 0.59257(10) 0.52080(10) 0.69137(5) 0.0425(4) Uani 1 1 d . . . . .
Br28 Br 0.36217(9) 0.69801(9) 0.99413(5) 0.0369(3) Uani 1 1 d . . . . .
Br6 Br -0.08540(9) 0.39802(8) 0.59200(7) 0.0470(4) Uani 1 1 d . . . . .
Br19 Br 0.37728(11) 0.39223(9) 0.73587(8) 0.0600(5) Uani 1 1 d . . . . .
Br20 Br 0.76222(12) 0.58019(10) 0.82917(6) 0.0588(5) Uani 1 1 d . . . . .
Br29 Br 0.24444(14) 0.63721(12) 0.84363(6) 0.0682(6) Uani 1 1 d . . . . .
Br22 Br 0.62973(15) 0.34224(11) 0.77726(8) 0.0721(6) Uani 1 1 d . . . . .
Br30 Br 0.0825(8) 0.5969(7) 0.9445(5) 0.058(2) Uani 0.61(6) 1 d . . P A 1
Br31 Br 0.5729(10) 0.4688(8) 0.8895(4) 0.087(4) Uani 0.67(2) 1 d . . P B 1
O13 O -0.1946(6) 0.5133(5) 0.5281(3) 0.030(2) Uani 1 1 d . . . . .
N13 N -0.1495(6) 0.5735(5) 0.5482(3) 0.0152(19) Uani 1 1 d . . . . .
N52 N 0.2314(6) 0.0814(5) 0.6963(3) 0.019(2) Uani 1 1 d . . . . .
N33 N -0.0882(6) 0.7225(5) 0.5163(3) 0.018(2) Uani 1 1 d . . . . .
N43 N -0.2120(6) 0.6975(5) 0.5834(3) 0.018(2) Uani 1 1 d . . . . .
N41 N -0.3006(7) 0.0384(6) 0.8040(4) 0.023(2) Uani 1 1 d . . . . .
N32 N 0.4068(6) -0.0203(5) 0.6274(3) 0.018(2) Uani 1 1 d . . . . .
N12 N 0.2216(6) -0.0126(6) 0.6085(4) 0.019(2) Uani 1 1 d . . . . .
N23 N 0.0466(6) 0.6561(5) 0.5773(3) 0.016(2) Uani 1 1 d . . . . .
N22 N 0.2881(6) -0.0742(5) 0.6946(4) 0.017(2) Uani 1 1 d . . . . .
N53 N -0.0704(6) 0.6304(5) 0.6515(3) 0.017(2) Uani 1 1 d . . . . .
O11 O -0.1701(6) 0.0095(6) 0.9265(3) 0.042(3) Uani 1 1 d . . . . .
N54 N 0.2122(7) 0.2840(6) 0.9026(4) 0.030(3) Uani 1 1 d . . . . .
N11 N -0.2330(7) -0.0169(6) 0.8924(3) 0.021(2) Uani 1 1 d . . . . .
O12 O 0.1580(6) -0.0372(6) 0.5754(3) 0.043(3) Uani 1 1 d . . . . .
N21 N -0.3743(6) -0.1638(5) 0.8755(3) 0.018(2) Uani 1 1 d . . . . .
N24 N 0.0903(7) 0.2716(6) 0.9715(4) 0.030(3) Uani 1 1 d . . . . .
N31 N -0.4143(7) -0.0038(6) 0.8761(3) 0.022(2) Uani 1 1 d . . . . .
O3 O -0.3516(8) 0.4623(7) 0.5894(4) 0.048(3) Uani 1 1 d G . . . .
H3A H -0.379886 0.493748 0.574020 0.072 Uiso 1 1 d G U . . .
H3B H -0.372648 0.458037 0.615739 0.072 Uiso 1 1 d G U . . .
N51 N -0.2545(7) -0.1205(6) 0.8041(4) 0.026(2) Uani 1 1 d . . . . .
N42 N 0.3617(7) 0.1369(6) 0.6316(3) 0.020(2) Uani 1 1 d . . . . .
C113 C -0.2814(8) 0.6798(7) 0.5401(4) 0.020(2) Uani 1 1 d . . . . .
H113 H -0.269065 0.659837 0.510046 0.024 Uiso 1 1 calc R U . . .
C12 C 0.2776(7) -0.1492(7) 0.6689(4) 0.019(2) Uani 1 1 d . . . . .
H12 H 0.278429 -0.154331 0.634837 0.023 Uiso 1 1 calc R U . . .
C63 C -0.0742(7) 0.6813(7) 0.4756(4) 0.019(2) Uani 1 1 d . . . . .
H63 H -0.066546 0.628721 0.476898 0.022 Uiso 1 1 calc R U . . .
C102 C 0.4704(7) -0.0536(6) 0.6535(4) 0.016(2) Uani 1 1 d . . . . .
H102 H 0.481154 -0.048369 0.688694 0.020 Uiso 1 1 calc R U . . .
C33 C 0.2105(8) 0.6250(6) 0.5623(4) 0.017(2) Uani 1 1 d . . . . .
H33 H 0.265767 0.614028 0.556636 0.021 Uiso 1 1 calc R U . . .
O4 O -0.4882(8) 0.5133(7) 0.5445(6) 0.064(3) Uani 1 1 d G . . . .
H4A H -0.504389 0.461412 0.538992 0.096 Uiso 1 1 d G U . . .
H4B H -0.528359 0.507159 0.562529 0.096 Uiso 1 1 d G U . . .
C23 C 0.1441(8) 0.5680(7) 0.5765(5) 0.027(3) Uani 1 1 d . . . . .
H23 H 0.153636 0.516889 0.581198 0.033 Uiso 1 1 calc R U . . .
C203 C 0.0144(8) 0.6518(7) 0.6855(4) 0.021(3) Uani 1 1 d . . . . .
H203 H 0.068629 0.683824 0.677714 0.025 Uiso 1 1 calc R U . . .
C153 C -0.2311(8) 0.7258(7) 0.6259(5) 0.025(3) Uani 1 1 d . . . . .
H153 H -0.182257 0.741037 0.656273 0.029 Uiso 1 1 calc R U . . .
C161 C -0.1658(9) -0.0825(8) 0.8062(4) 0.029(3) Uani 1 1 d . . . . .
H161 H -0.140699 -0.026612 0.821374 0.034 Uiso 1 1 calc R U . . .
C143 C -0.3195(9) 0.7331(7) 0.6266(5) 0.027(3) Uani 1 1 d . . . . .
H143 H -0.331762 0.749871 0.657279 0.033 Uiso 1 1 calc R U . . .
C192 C 0.0792(9) 0.0663(8) 0.7106(5) 0.030(3) Uani 1 1 d . . . . .
H192 H 0.017156 0.032527 0.707842 0.036 Uiso 1 1 calc R U . . .
C111 C -0.2985(8) 0.0293(8) 0.7561(5) 0.029(3) Uani 1 1 d . . . . .
H111 H -0.306540 -0.023635 0.738930 0.035 Uiso 1 1 calc R U . . .
N34 N -0.0419(8) 0.3380(6) 0.9056(4) 0.035(3) Uani 1 1 d . . . . .
C43 C 0.1943(8) 0.6979(7) 0.5566(4) 0.022(3) Uani 1 1 d . . . . .
H43 H 0.239189 0.739051 0.547465 0.027 Uiso 1 1 calc R U . . .
C32 C 0.2639(8) -0.2099(7) 0.7397(5) 0.027(3) Uani 1 1 d . . . . .
H32 H 0.258557 -0.255750 0.755873 0.032 Uiso 1 1 calc R U . . .
C42 C 0.2696(9) -0.1370(8) 0.7650(5) 0.028(3) Uani 1 1 d . . . . .
H42 H 0.263398 -0.132104 0.798144 0.034 Uiso 1 1 calc R U . . .
C121 C -0.2857(9) 0.0918(8) 0.7313(5) 0.033(3) Uani 1 1 d . . . . .
H121 H -0.286569 0.082017 0.697087 0.040 Uiso 1 1 calc R U . . .
C142 C 0.3276(8) 0.2528(7) 0.6020(5) 0.026(3) Uani 1 1 d . . . . .
H142 H 0.283204 0.281251 0.591163 0.031 Uiso 1 1 calc R U . . .
C202 C 0.1445(8) 0.0353(8) 0.6945(4) 0.027(3) Uani 1 1 d . . . . .
H202 H 0.127059 -0.021299 0.681517 0.033 Uiso 1 1 calc R U . . .
C193 C 0.0238(9) 0.6283(7) 0.7313(5) 0.030(3) Uani 1 1 d . . . . .
H193 H 0.084126 0.643207 0.754764 0.036 Uiso 1 1 calc R U . . .
C13 C 0.0641(8) 0.5849(7) 0.5839(4) 0.022(3) Uani 1 1 d . . . . .
H13 H 0.019434 0.544875 0.593974 0.026 Uiso 1 1 calc R U . . .
C133 C -0.3905(9) 0.7158(7) 0.5819(4) 0.026(3) Uani 1 1 d . . . . .
H133 H -0.451380 0.721329 0.581080 0.031 Uiso 1 1 calc R U . . .
C93 C -0.0923(8) 0.8332(7) 0.4730(4) 0.022(3) Uani 1 1 d . . . . .
H93 H -0.097230 0.886785 0.472956 0.026 Uiso 1 1 calc R U . . .
C101 C -0.4789(9) 0.0287(8) 0.8492(5) 0.031(3) Uani 1 1 d . . . . .
H101 H -0.491568 0.020243 0.813874 0.037 Uiso 1 1 calc R U . . .
C163 C -0.1462(8) 0.5849(7) 0.6625(4) 0.022(3) Uani 1 1 d . . . . .
H163 H -0.205634 0.568812 0.638181 0.027 Uiso 1 1 calc R U . . .
C72 C 0.4414(8) -0.0701(7) 0.5523(4) 0.023(3) Uani 1 1 d . . . . .
H72 H 0.429995 -0.075170 0.517135 0.028 Uiso 1 1 calc R U . . .
C53 C 0.1128(8) 0.7116(6) 0.5640(4) 0.019(2) Uani 1 1 d . . . . .
H53 H 0.102787 0.762618 0.559534 0.022 Uiso 1 1 calc R U . . .
C91 C -0.5256(9) 0.0730(8) 0.8721(5) 0.033(3) Uani 1 1 d . . . . .
H91 H -0.571721 0.093036 0.852632 0.039 Uiso 1 1 calc R U . . .
C22 C 0.2660(8) -0.2178(7) 0.6903(5) 0.023(3) Uani 1 1 d . . . . .
H22 H 0.259460 -0.269303 0.671613 0.028 Uiso 1 1 calc R U . . .
C123 C -0.3678(8) 0.6897(7) 0.5380(5) 0.026(3) Uani 1 1 d . . . . .
H123 H -0.413357 0.678796 0.506664 0.031 Uiso 1 1 calc R U . . .
C62 C 0.3967(8) -0.0278(6) 0.5782(4) 0.020(3) Uani 1 1 d . . . . .
H62 H 0.355599 -0.002034 0.559815 0.024 Uiso 1 1 calc R U . . .
C103 C -0.0981(7) 0.7976(7) 0.5137(4) 0.019(2) Uani 1 1 d . . . . .
H103 H -0.109619 0.826645 0.541339 0.023 Uiso 1 1 calc R U . . .
C92 C 0.5193(8) -0.0948(7) 0.6298(5) 0.023(3) Uani 1 1 d . . . . .
H92 H 0.564339 -0.116337 0.648818 0.027 Uiso 1 1 calc R U . . .
C52 C 0.2843(8) -0.0696(8) 0.7424(5) 0.027(3) Uani 1 1 d . . . . .
H52 H 0.292151 -0.017905 0.761316 0.032 Uiso 1 1 calc R U . . .
C174 C 0.3119(10) 0.2329(10) 0.8615(5) 0.044(4) Uani 1 1 d . . . . .
H174 H 0.318836 0.204648 0.832156 0.052 Uiso 1 1 calc R U . . .
C82 C 0.5039(7) -0.1049(7) 0.5797(5) 0.024(3) Uani 1 1 d . . . . .
H82 H 0.535519 -0.135641 0.563341 0.029 Uiso 1 1 calc R U . . .
C152 C 0.2988(8) 0.1781(7) 0.6157(4) 0.020(2) Uani 1 1 d . . . . .
H152 H 0.233853 0.154986 0.613959 0.024 Uiso 1 1 calc R U . . .
C112 C 0.4510(8) 0.1687(7) 0.6318(5) 0.027(3) Uani 1 1 d . . . . .
H112 H 0.495216 0.140030 0.642598 0.032 Uiso 1 1 calc R U . . .
C54 C 0.0999(9) 0.1977(8) 0.9772(5) 0.030(3) Uani 1 1 d . . . . .
H54 H 0.109938 0.165304 0.950428 0.036 Uiso 1 1 calc R U . . .
C172 C 0.1952(9) 0.1969(7) 0.7327(5) 0.029(3) Uani 1 1 d . . . . .
H172 H 0.212972 0.253897 0.744744 0.035 Uiso 1 1 calc R U . . .
C11 C -0.4614(8) -0.1893(7) 0.8819(4) 0.022(3) Uani 1 1 d . . . . .
H11 H -0.505643 -0.160870 0.870779 0.026 Uiso 1 1 calc R U . . .
C83 C -0.0790(8) 0.7903(8) 0.4315(5) 0.024(3) Uani 1 1 d . . . . .
H83 H -0.075539 0.813971 0.402677 0.029 Uiso 1 1 calc R U . . .
C162 C 0.2591(8) 0.1608(7) 0.7163(4) 0.026(3) Uani 1 1 d . . . . .
H162 H 0.322009 0.192972 0.719443 0.031 Uiso 1 1 calc R U . . .
C141 C -0.2701(9) 0.1806(8) 0.8049(5) 0.034(3) Uani 1 1 d . . . . .
H141 H -0.258813 0.233917 0.822720 0.041 Uiso 1 1 calc R U . . .
C131 C -0.2713(9) 0.1698(8) 0.7550(6) 0.037(3) Uani 1 1 d . . . . .
H131 H -0.262534 0.214383 0.737768 0.044 Uiso 1 1 calc R U . . .
N44 N 0.0777(7) 0.3483(7) 0.8335(5) 0.041(3) Uani 1 1 d . . . . .
C44 C 0.0959(9) 0.1676(8) 1.0200(4) 0.033(3) Uani 1 1 d . . . . .
H44 H 0.101473 0.114597 1.022323 0.039 Uiso 1 1 calc R U . . .
C191 C -0.2352(9) -0.2419(8) 0.7642(4) 0.029(3) Uani 1 1 d . . . . .
H191 H -0.260395 -0.298392 0.750349 0.035 Uiso 1 1 calc R U . . .
C173 C -0.1409(9) 0.5605(8) 0.7079(5) 0.030(3) Uani 1 1 d . . . . .
H173 H -0.195885 0.528610 0.715086 0.036 Uiso 1 1 calc R U . . .
C182 C 0.1074(9) 0.1483(8) 0.7310(4) 0.033(3) Uani 1 1 d . . . . .
H182 H 0.065255 0.171072 0.743900 0.039 Uiso 1 1 calc R U . . .
C73 C -0.0709(8) 0.7128(7) 0.4329(5) 0.026(3) Uani 1 1 d . . . . .
H73 H -0.063115 0.681808 0.404776 0.031 Uiso 1 1 calc R U . . .
C201 C -0.2904(9) -0.2006(7) 0.7818(4) 0.024(3) Uani 1 1 d . . . . .
H201 H -0.354923 -0.228255 0.778451 0.029 Uiso 1 1 calc R U . . .
C151 C -0.2852(8) 0.1150(7) 0.8292(5) 0.031(3) Uani 1 1 d . . . . .
H151 H -0.284883 0.123195 0.863439 0.037 Uiso 1 1 calc R U . . .
C154 C -0.0061(9) 0.3328(7) 0.7986(5) 0.030(3) Uani 1 1 d . . . . .
H154 H -0.062483 0.303122 0.805535 0.036 Uiso 1 1 calc R U . . .
C24 C 0.0765(9) 0.2917(9) 1.0551(5) 0.043(4) Uani 1 1 d . . . . .
H24 H 0.069899 0.325896 1.082224 0.052 Uiso 1 1 calc R U . . .
C171 C -0.1074(9) -0.1200(8) 0.7875(5) 0.034(3) Uani 1 1 d . . . . .
H171 H -0.044299 -0.090363 0.789117 0.041 Uiso 1 1 calc R U . . .
C51 C -0.3115(9) -0.2039(8) 0.8917(5) 0.029(3) Uani 1 1 d . . . . .
H51 H -0.248662 -0.183830 0.889039 0.035 Uiso 1 1 calc R U . . .
C204 C 0.2883(10) 0.3111(8) 0.9439(6) 0.041(4) Uani 1 1 d . . . . .
H204 H 0.280497 0.337277 0.973700 0.049 Uiso 1 1 calc R U . . .
C61 C -0.3986(8) 0.0105(7) 0.9259(4) 0.025(3) Uani 1 1 d . . . . .
H61 H -0.355058 -0.012108 0.945228 0.030 Uiso 1 1 calc R U . . .
C31 C -0.4250(9) -0.2973(8) 0.9188(5) 0.033(3) Uani 1 1 d . . . . .
H31 H -0.442972 -0.343392 0.933926 0.039 Uiso 1 1 calc R U . . .
C144 C -0.0119(10) 0.3583(8) 0.7541(5) 0.038(4) Uani 1 1 d . . . . .
H144 H -0.071434 0.344704 0.729976 0.046 Uiso 1 1 calc R U . . .
C14 C 0.0791(10) 0.3183(8) 1.0118(6) 0.038(3) Uani 1 1 d . . . . .
H14 H 0.072974 0.371036 1.008942 0.046 Uiso 1 1 calc R U . . .
C71 C -0.4418(9) 0.0555(8) 0.9501(5) 0.032(3) Uani 1 1 d . . . . .
H71 H -0.427623 0.064036 0.985472 0.039 Uiso 1 1 calc R U . . .
C181 C -0.1431(10) -0.2008(9) 0.7666(5) 0.037(4) Uani 1 1 d . . . . .
H181 H -0.104579 -0.228491 0.753884 0.044 Uiso 1 1 calc R U . . .
C41 C -0.3350(9) -0.2731(8) 0.9121(5) 0.033(3) Uani 1 1 d . . . . .
H41 H -0.291211 -0.302878 0.921142 0.039 Uiso 1 1 calc R U . . .
O14 O 0.2008(8) 0.4738(7) 0.9521(7) 0.119(7) Uani 1 1 d . . . . .
C194 C 0.3747(9) 0.3020(8) 0.9439(5) 0.039(4) Uani 1 1 d . . . . .
H194 H 0.425920 0.322416 0.973181 0.047 Uiso 1 1 calc R U . . .
C34 C 0.0835(9) 0.2150(8) 1.0603(5) 0.037(3) Uani 1 1 d . U . . .
H34 H 0.079919 0.194943 1.090288 0.045 Uiso 1 1 calc R U . . .
C164 C 0.2249(10) 0.2421(10) 0.8625(6) 0.046(4) Uani 1 1 d . . . . .
H164 H 0.172538 0.218371 0.834032 0.055 Uiso 1 1 calc R U . . .
N14 N 0.1546(8) 0.4132(8) 0.9343(6) 0.059(4) Uani 1 1 d . . . . .
C183 C -0.0545(9) 0.5833(8) 0.7426(5) 0.028(3) Uani 1 1 d . . . . .
H183 H -0.049161 0.567751 0.774381 0.034 Uiso 1 1 calc R U . . .
C132 C 0.4218(8) 0.2858(8) 0.6043(5) 0.030(3) Uani 1 1 d . . . . .
H132 H 0.443556 0.338719 0.597021 0.036 Uiso 1 1 calc R U . . .
C81 C -0.5052(9) 0.0883(8) 0.9236(5) 0.033(3) Uani 1 1 d . . . . .
H81 H -0.534808 0.120904 0.940153 0.039 Uiso 1 1 calc R U . . .
C184 C 0.3877(10) 0.2634(8) 0.9019(6) 0.040(4) Uani 1 1 d . . . . .
H184 H 0.448094 0.258230 0.901026 0.048 Uiso 1 1 calc R U . . .
C122 C 0.4823(9) 0.2430(8) 0.6167(5) 0.038(3) Uani 1 1 d . . . . .
H122 H 0.546028 0.262856 0.615280 0.045 Uiso 1 1 calc R U . . .
C134 C 0.0673(11) 0.4034(8) 0.7439(6) 0.052(4) Uani 1 1 d . . . . .
H134 H 0.062914 0.423580 0.713498 0.062 Uiso 1 1 calc R U . . .
C114 C 0.1563(10) 0.3915(9) 0.8215(7) 0.055(5) Uani 1 1 d . . . . .
H114 H 0.216064 0.402433 0.845070 0.066 Uiso 1 1 calc R U . . .
C64 C -0.0584(10) 0.4042(9) 0.8917(6) 0.050(4) Uani 1 1 d . . . . .
H64 H -0.012119 0.439574 0.879892 0.060 Uiso 1 1 calc R U . . .
C74 C -0.1399(11) 0.4247(10) 0.8933(7) 0.065(6) Uani 1 1 d . . . . .
H74 H -0.148820 0.473146 0.882867 0.078 Uiso 1 1 calc R U . . .
C124 C 0.1540(11) 0.4196(10) 0.7781(7) 0.058(5) Uani 1 1 d . . . . .
H124 H 0.210430 0.449661 0.771394 0.070 Uiso 1 1 calc R U . . .
C94 C -0.1898(10) 0.3059(9) 0.9252(6) 0.046(4) Uani 1 1 d . . . . .
H94 H -0.234862 0.270280 0.937605 0.056 Uiso 1 1 calc R U . . .
C21 C -0.4884(10) -0.2552(8) 0.9039(5) 0.034(3) Uani 1 1 d . . . . .
H21 H -0.549957 -0.271521 0.908835 0.041 Uiso 1 1 calc R U . . .
C104 C -0.1073(9) 0.2876(8) 0.9226(5) 0.037(3) Uani 1 1 d . . . . .
H104 H -0.096701 0.239439 0.932853 0.044 Uiso 1 1 calc R U . . .
C84 C -0.2079(11) 0.3745(10) 0.9102(7) 0.061(5) Uani 1 1 d . . . . .
H84 H -0.264886 0.386693 0.911516 0.073 Uiso 1 1 calc R U . . .
O2 O 0.3682(9) 0.5129(8) 0.8863(6) 0.086(5) Uani 1 1 d G . . . .
H2A H 0.392394 0.487293 0.866661 0.129 Uiso 1 1 d G U . . .
H2B H 0.341719 0.542459 0.867999 0.129 Uiso 1 1 d G U . . .
O1 O 0.4317(13) 0.5211(12) 0.9815(9) 0.135(7) Uani 1 1 d G . . . .
H1A H 0.401255 0.527191 0.952510 0.202 Uiso 1 1 d G U . . .
H1B H 0.387928 0.504076 0.996468 0.202 Uiso 1 1 d G U . . .
Br1A Br 0.0876(11) 0.5979(9) 0.927(2) 0.088(8) Uani 0.39(6) 1 d . . P A 2
Br1B Br 0.5340(6) 0.4358(6) 0.8749(4) 0.055(2) Uani 0.33(2) 1 d . 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'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
Ru Ru -1.2594 0.8363 '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
Br8 Bi21 Br9 79.00(3) . . ?
Br8 Bi21 Br10 78.93(3) . . ?
Br11 Bi21 Br9 96.89(4) . . ?
Br11 Bi21 Br8 92.00(4) . . ?
Br11 Bi21 Br10 170.09(4) . . ?
Br11 Bi21 Br13 95.76(4) . . ?
Br10 Bi21 Br9 77.61(3) . . ?
Br12 Bi21 Br9 166.39(3) . . ?
Br12 Bi21 Br8 90.47(4) . . ?
Br12 Bi21 Br11 92.03(4) . . ?
Br12 Bi21 Br10 92.02(4) . . ?
Br12 Bi21 Br13 92.26(4) . . ?
Br13 Bi21 Br9 97.03(4) . . ?
Br13 Bi21 Br8 171.67(4) . . ?
Br13 Bi21 Br10 93.11(4) . . ?
Br9 Bi11 Br8 81.32(3) . . ?
Br9 Bi11 Br10 82.48(3) . . ?
Br10 Bi11 Br8 79.81(3) . . ?
Br5 Bi11 Br9 90.33(4) . . ?
Br5 Bi11 Br8 93.44(4) . . ?
Br5 Bi11 Br10 170.77(4) . . ?
Br7 Bi11 Br9 92.10(4) . . ?
Br7 Bi11 Br8 170.46(4) . . ?
Br7 Bi11 Br10 92.55(4) . . ?
Br7 Bi11 Br5 93.50(4) . . ?
Br7 Bi11 Br6 89.03(5) . . ?
Br6 Bi11 Br9 175.40(4) . . ?
Br6 Bi11 Br8 97.01(4) . . ?
Br6 Bi11 Br10 93.01(4) . . ?
Br6 Bi11 Br5 94.06(4) . . ?
Br27 Bi13 Br26 79.32(4) . . ?
Br27 Bi13 Br21 78.72(4) . . ?
Br24 Bi13 Br27 93.36(4) . . ?
Br24 Bi13 Br26 97.46(4) . . ?
Br24 Bi13 Br21 171.54(4) . . ?
Br25 Bi13 Br27 93.06(4) . . ?
Br25 Bi13 Br26 169.36(4) . . ?
Br25 Bi13 Br24 90.34(4) . . ?
Br25 Bi13 Br21 93.03(4) . . ?
Br25 Bi13 Br23 91.39(5) . . ?
Br21 Bi13 Br26 78.28(4) . . ?
Br23 Bi13 Br27 171.01(4) . . ?
Br23 Bi13 Br26 95.19(4) . . ?
Br23 Bi13 Br24 94.43(5) . . ?
Br23 Bi13 Br21 93.25(5) . . ?
Br15 Bi12 Br18 90.05(4) . . ?
Br15 Bi12 Br19 95.86(5) . . ?
Br14 Bi12 Br15 95.24(4) . . ?
Br14 Bi12 Br16 93.61(4) . . ?
Br14 Bi12 Br17 91.71(4) . . ?
Br14 Bi12 Br18 171.59(4) . . ?
Br14 Bi12 Br19 92.51(4) . . ?
Br16 Bi12 Br15 90.79(4) . . ?
Br16 Bi12 Br17 90.55(4) . . ?
Br16 Bi12 Br18 92.85(4) . . ?
Br16 Bi12 Br19 170.52(5) . . ?
Br17 Bi12 Br15 172.83(4) . . ?
Br17 Bi12 Br18 82.85(4) . . ?
Br17 Bi12 Br19 82.03(5) . . ?
Br19 Bi12 Br18 80.42(4) . . ?
Br26 Bi23 Br27 81.41(4) . . ?
Br21 Bi23 Br27 81.66(4) . . ?
Br21 Bi23 Br26 82.02(4) . . ?
Br28 Bi23 Br27 93.63(4) . . ?
Br28 Bi23 Br26 92.44(4) . . ?
Br28 Bi23 Br21 173.18(5) . . ?
Br28 Bi23 Br30 89.2(2) . . ?
Br29 Bi23 Br27 169.57(5) . . ?
Br29 Bi23 Br26 91.20(6) . . ?
Br29 Bi23 Br21 90.08(4) . . ?
Br29 Bi23 Br28 94.03(5) . . ?
Br29 Bi23 Br30 96.09(18) . . ?
Br30 Bi23 Br27 91.08(17) . . ?
Br30 Bi23 Br26 172.40(17) . . ?
Br30 Bi23 Br21 95.8(2) . . ?
Br1A Bi23 Br27 99.1(12) . . ?
Br1A Bi23 Br26 173.2(9) . . ?
Br1A Bi23 Br21 91.3(7) . . ?
Br1A Bi23 Br28 94.3(8) . . ?
Br1A Bi23 Br29 87.4(13) . . ?
Br18 Bi22 Br17 78.64(4) . . ?
Br18 Bi22 Br19 83.46(5) . . ?
Br19 Bi22 Br17 77.02(4) . . ?
Br20 Bi22 Br17 93.40(5) . . ?
Br20 Bi22 Br18 88.16(5) . . ?
Br20 Bi22 Br19 168.33(5) . . ?
Br20 Bi22 Br31 87.5(3) . . ?
Br20 Bi22 Br1B 101.5(2) . . ?
Br22 Bi22 Br17 168.85(6) . . ?
Br22 Bi22 Br18 96.74(6) . . ?
Br22 Bi22 Br19 92.44(6) . . ?
Br22 Bi22 Br20 96.61(6) . . ?
Br22 Bi22 Br31 94.22(14) . . ?
Br22 Bi22 Br1B 88.9(2) . . ?
Br31 Bi22 Br17 91.11(9) . . ?
Br31 Bi22 Br18 168.6(2) . . ?
Br31 Bi22 Br19 99.2(3) . . ?
Br1B Bi22 Br17 93.9(2) . . ?
Br1B Bi22 Br18 168.26(19) . . ?
Br1B Bi22 Br19 86.0(2) . . ?
N13 Ru3 Br3 176.5(3) . . ?
N13 Ru3 N33 92.3(4) . . ?
N13 Ru3 N43 88.7(4) . . ?
N13 Ru3 N23 92.9(4) . . ?
N13 Ru3 N53 91.1(4) . . ?
N33 Ru3 Br3 90.4(3) . . ?
N33 Ru3 N43 88.2(3) . . ?
N33 Ru3 N53 176.4(4) . . ?
N43 Ru3 Br3 89.2(2) . . ?
N43 Ru3 N53 93.0(3) . . ?
N23 Ru3 Br3 89.4(2) . . ?
N23 Ru3 N33 87.8(3) . . ?
N23 Ru3 N43 175.7(3) . . ?
N23 Ru3 N53 90.9(3) . . ?
N53 Ru3 Br3 86.3(2) . . ?
N52 Ru2 Br2 88.2(2) . . ?
N32 Ru2 Br2 91.1(2) . . ?
N32 Ru2 N52 179.1(3) . . ?
N32 Ru2 N22 88.8(3) . . ?
N32 Ru2 N42 89.8(4) . . ?
N12 Ru2 Br2 176.6(3) . . ?
N12 Ru2 N52 88.8(4) . . ?
N12 Ru2 N32 91.9(4) . . ?
N12 Ru2 N22 92.8(4) . . ?
N12 Ru2 N42 91.7(4) . . ?
N22 Ru2 Br2 88.9(3) . . ?
N22 Ru2 N52 90.7(3) . . ?
N42 Ru2 Br2 86.7(2) . . ?
N42 Ru2 N52 90.7(4) . . ?
N42 Ru2 N22 175.3(4) . . ?
N41 Ru1 Br1 89.0(3) . . ?
N41 Ru1 N51 89.9(4) . . ?
N11 Ru1 Br1 178.1(3) . . ?
N11 Ru1 N41 92.8(4) . . ?
N11 Ru1 N21 91.0(4) . . ?
N11 Ru1 N31 91.0(4) . . ?
N11 Ru1 N51 91.0(4) . . ?
N21 Ru1 Br1 87.2(2) . . ?
N21 Ru1 N41 176.1(4) . . ?
N21 Ru1 N51 90.6(4) . . ?
N31 Ru1 Br1 89.7(3) . . ?
N31 Ru1 N41 89.4(4) . . ?
N31 Ru1 N21 90.0(4) . . ?
N31 Ru1 N51 177.9(4) . . ?
N51 Ru1 Br1 88.3(3) . . ?
N54 Ru4 Br4 90.2(3) . . ?
N54 Ru4 N34 178.1(4) . . ?
N24 Ru4 Br4 90.3(3) . . ?
N24 Ru4 N54 89.1(4) . . ?
N24 Ru4 N34 89.3(4) . . ?
N24 Ru4 N44 177.2(4) . . ?
N34 Ru4 Br4 88.7(3) . . ?
N44 Ru4 Br4 86.9(3) . . ?
N44 Ru4 N54 90.8(4) . . ?
N44 Ru4 N34 90.6(4) . . ?
N14 Ru4 Br4 177.5(5) . . ?
N14 Ru4 N54 89.0(5) . . ?
N14 Ru4 N24 92.0(6) . . ?
N14 Ru4 N34 92.2(5) . . ?
N14 Ru4 N44 90.7(6) . . ?
Bi11 Br9 Bi21 84.12(3) . . ?
Bi21 Br8 Bi11 84.03(3) . . ?
Bi11 Br10 Bi21 84.89(3) . . ?
Bi23 Br27 Bi13 83.34(4) . . ?
Bi23 Br26 Bi13 83.57(4) . . ?
Bi12 Br17 Bi22 84.19(4) . . ?
Bi23 Br21 Bi13 84.61(4) . . ?
Bi22 Br18 Bi12 83.11(4) . . ?
Bi22 Br19 Bi12 82.33(4) . . ?
O13 N13 Ru3 175.8(9) . . ?
C202 N52 Ru2 119.5(8) . . ?
C202 N52 C162 119.7(10) . . ?
C162 N52 Ru2 120.5(8) . . ?
C63 N33 Ru3 120.2(7) . . ?
C103 N33 Ru3 122.0(7) . . ?
C103 N33 C63 117.6(9) . . ?
C113 N43 Ru3 118.8(7) . . ?
C113 N43 C153 117.8(10) . . ?
C153 N43 Ru3 123.3(8) . . ?
C111 N41 Ru1 123.2(8) . . ?
C111 N41 C151 118.5(11) . . ?
C151 N41 Ru1 118.3(8) . . ?
C102 N32 Ru2 122.0(7) . . ?
C62 N32 Ru2 121.1(7) . . ?
C62 N32 C102 116.7(9) . . ?
O12 N12 Ru2 177.1(9) . . ?
C13 N23 Ru3 120.5(7) . . ?
C53 N23 Ru3 122.7(7) . . ?
C53 N23 C13 116.6(10) . . ?
C12 N22 Ru2 120.2(7) . . ?
C52 N22 Ru2 122.6(8) . . ?
C52 N22 C12 117.0(10) . . ?
C203 N53 Ru3 119.9(7) . . ?
C163 N53 Ru3 121.0(7) . . ?
C163 N53 C203 119.1(10) . . ?
C204 N54 Ru4 119.8(10) . . ?
C164 N54 Ru4 123.7(9) . . ?
C164 N54 C204 116.4(12) . . ?
O11 N11 Ru1 176.8(10) . . ?
C11 N21 Ru1 121.6(7) . . ?
C11 N21 C51 118.9(10) . . ?
C51 N21 Ru1 119.6(8) . . ?
C54 N24 Ru4 121.9(9) . . ?
C54 N24 C14 117.1(11) . . ?
C14 N24 Ru4 120.9(9) . . ?
C101 N31 Ru1 121.5(8) . . ?
C61 N31 Ru1 121.5(8) . . ?
C61 N31 C101 116.7(10) . . ?
H3A O3 H3B 104.5 . . ?
C161 N51 Ru1 120.3(8) . . ?
C161 N51 C201 117.9(10) . . ?
C201 N51 Ru1 121.4(8) . . ?
C152 N42 Ru2 120.4(8) . . ?
C112 N42 Ru2 121.0(8) . . ?
C112 N42 C152 118.4(10) . . ?
N43 C113 H113 118.7 . . ?
C123 C113 N43 122.5(11) . . ?
C123 C113 H113 118.7 . . ?
N22 C12 H12 118.7 . . ?
N22 C12 C22 122.7(11) . . ?
C22 C12 H12 118.7 . . ?
N33 C63 H63 118.7 . . ?
N33 C63 C73 122.5(10) . . ?
C73 C63 H63 118.7 . . ?
N32 C102 H102 119.4 . . ?
N32 C102 C92 121.1(10) . . ?
C92 C102 H102 119.4 . . ?
C23 C33 H33 121.1 . . ?
C43 C33 H33 121.1 . . ?
C43 C33 C23 117.8(11) . . ?
H4A O4 H4B 84.4 . . ?
C33 C23 H23 119.9 . . ?
C13 C23 C33 120.1(11) . . ?
C13 C23 H23 119.9 . . ?
N53 C203 H203 119.4 . . ?
N53 C203 C193 121.2(11) . . ?
C193 C203 H203 119.4 . . ?
N43 C153 H153 118.9 . . ?
N43 C153 C143 122.3(11) . . ?
C143 C153 H153 118.9 . . ?
N51 C161 H161 118.3 . . ?
N51 C161 C171 123.4(12) . . ?
C171 C161 H161 118.3 . . ?
C153 C143 H143 120.2 . . ?
C153 C143 C133 119.7(11) . . ?
C133 C143 H143 120.2 . . ?
C202 C192 H192 121.3 . . ?
C202 C192 C182 117.4(12) . . ?
C182 C192 H192 121.3 . . ?
N41 C111 H111 118.5 . . ?
N41 C111 C121 122.9(13) . . ?
C121 C111 H111 118.5 . . ?
C64 N34 Ru4 120.7(11) . . ?
C64 N34 C104 118.8(13) . . ?
C104 N34 Ru4 120.5(8) . . ?
C33 C43 H43 120.0 . . ?
C33 C43 C53 120.0(10) . . ?
C53 C43 H43 120.0 . . ?
C42 C32 H32 120.0 . . ?
C42 C32 C22 120.0(11) . . ?
C22 C32 H32 120.0 . . ?
C32 C42 H42 120.2 . . ?
C32 C42 C52 119.6(12) . . ?
C52 C42 H42 120.2 . . ?
C111 C121 H121 119.7 . . ?
C111 C121 C131 120.6(13) . . ?
C131 C121 H121 119.7 . . ?
C152 C142 H142 120.4 . . ?
C152 C142 C132 119.1(11) . . ?
C132 C142 H142 120.4 . . ?
N52 C202 C192 123.0(12) . . ?
N52 C202 H202 118.5 . . ?
C192 C202 H202 118.5 . . ?
C203 C193 H193 120.4 . . ?
C183 C193 C203 119.2(12) . . ?
C183 C193 H193 120.4 . . ?
N23 C13 C23 122.4(11) . . ?
N23 C13 H13 118.8 . . ?
C23 C13 H13 118.8 . . ?
C143 C133 H133 121.5 . . ?
C143 C133 C123 116.9(11) . . ?
C123 C133 H133 121.5 . . ?
C103 C93 H93 120.3 . . ?
C103 C93 C83 119.4(10) . . ?
C83 C93 H93 120.3 . . ?
N31 C101 H101 119.1 . . ?
C91 C101 N31 121.7(12) . . ?
C91 C101 H101 119.1 . . ?
N53 C163 H163 118.9 . . ?
N53 C163 C173 122.1(10) . . ?
C173 C163 H163 118.9 . . ?
C62 C72 H72 121.4 . . ?
C62 C72 C82 117.3(11) . . ?
C82 C72 H72 121.4 . . ?
N23 C53 C43 123.1(10) . . ?
N23 C53 H53 118.5 . . ?
C43 C53 H53 118.5 . . ?
C101 C91 H91 120.1 . . ?
C101 C91 C81 119.7(12) . . ?
C81 C91 H91 120.1 . . ?
C12 C22 C32 118.2(11) . . ?
C12 C22 H22 120.9 . . ?
C32 C22 H22 120.9 . . ?
C113 C123 C133 120.6(12) . . ?
C113 C123 H123 119.7 . . ?
C133 C123 H123 119.7 . . ?
N32 C62 C72 124.7(11) . . ?
N32 C62 H62 117.6 . . ?
C72 C62 H62 117.6 . . ?
N33 C103 C93 122.5(11) . . ?
N33 C103 H103 118.7 . . ?
C93 C103 H103 118.7 . . ?
C102 C92 H92 119.6 . . ?
C82 C92 C102 120.8(11) . . ?
C82 C92 H92 119.6 . . ?
N22 C52 C42 122.4(11) . . ?
N22 C52 H52 118.8 . . ?
C42 C52 H52 118.8 . . ?
C164 C174 H174 119.5 . . ?
C184 C174 H174 119.5 . . ?
C184 C174 C164 121.0(14) . . ?
C72 C82 H82 120.3 . . ?
C92 C82 C72 119.3(11) . . ?
C92 C82 H82 120.3 . . ?
N42 C152 C142 121.1(10) . . ?
N42 C152 H152 119.4 . . ?
C142 C152 H152 119.4 . . ?
N42 C112 H112 119.0 . . ?
N42 C112 C122 122.1(11) . . ?
C122 C112 H112 119.0 . . ?
N24 C54 H54 118.7 . . ?
N24 C54 C44 122.6(12) . . ?
C44 C54 H54 118.7 . . ?
C162 C172 H172 120.7 . . ?
C182 C172 H172 120.7 . . ?
C182 C172 C162 118.7(12) . . ?
N21 C11 H11 119.1 . . ?
N21 C11 C21 121.9(11) . . ?
C21 C11 H11 119.1 . . ?
C93 C83 H83 120.5 . . ?
C73 C83 C93 119.0(11) . . ?
C73 C83 H83 120.5 . . ?
N52 C162 C172 120.3(11) . . ?
N52 C162 H162 119.9 . . ?
C172 C162 H162 119.9 . . ?
C131 C141 H141 119.6 . . ?
C151 C141 H141 119.6 . . ?
C151 C141 C131 120.8(13) . . ?
C121 C131 C141 117.3(12) . . ?
C121 C131 H131 121.4 . . ?
C141 C131 H131 121.4 . . ?
C154 N44 Ru4 122.0(9) . . ?
C154 N44 C114 116.3(12) . . ?
C114 N44 Ru4 121.6(9) . . ?
C54 C44 H44 120.2 . . ?
C54 C44 C34 119.7(13) . . ?
C34 C44 H44 120.2 . . ?
C201 C191 H191 120.3 . . ?
C201 C191 C181 119.3(12) . . ?
C181 C191 H191 120.3 . . ?
C163 C173 H173 120.8 . . ?
C163 C173 C183 118.5(11) . . ?
C183 C173 H173 120.8 . . ?
C192 C182 H182 119.6 . . ?
C172 C182 C192 120.8(12) . . ?
C172 C182 H182 119.6 . . ?
C63 C73 C83 118.9(11) . . ?
C63 C73 H73 120.6 . . ?
C83 C73 H73 120.6 . . ?
N51 C201 C191 121.5(12) . . ?
N51 C201 H201 119.3 . . ?
C191 C201 H201 119.3 . . ?
N41 C151 C141 119.8(13) . . ?
N41 C151 H151 120.1 . . ?
C141 C151 H151 120.1 . . ?
N44 C154 H154 118.9 . . ?
N44 C154 C144 122.1(13) . . ?
C144 C154 H154 118.9 . . ?
C14 C24 H24 119.8 . . ?
C14 C24 C34 120.4(13) . . ?
C34 C24 H24 119.8 . . ?
C161 C171 H171 120.9 . . ?
C181 C171 C161 118.2(13) . . ?
C181 C171 H171 120.9 . . ?
N21 C51 H51 118.8 . . ?
N21 C51 C41 122.5(12) . . ?
C41 C51 H51 118.8 . . ?
N54 C204 H204 118.7 . . ?
C194 C204 N54 122.6(14) . . ?
C194 C204 H204 118.7 . . ?
N31 C61 H61 118.3 . . ?
N31 C61 C71 123.5(11) . . ?
C71 C61 H61 118.3 . . ?
C41 C31 H31 119.7 . . ?
C21 C31 H31 119.7 . . ?
C21 C31 C41 120.6(12) . . ?
C154 C144 H144 119.9 . . ?
C154 C144 C134 120.1(13) . . ?
C134 C144 H144 119.9 . . ?
N24 C14 H14 118.9 . . ?
C24 C14 N24 122.3(13) . . ?
C24 C14 H14 118.9 . . ?
C61 C71 H71 120.0 . . ?
C61 C71 C81 120.0(12) . . ?
C81 C71 H71 120.0 . . ?
C191 C181 H181 120.2 . . ?
C171 C181 C191 119.6(12) . . ?
C171 C181 H181 120.2 . . ?
C51 C41 C31 117.2(12) . . ?
C51 C41 H41 121.4 . . ?
C31 C41 H41 121.4 . . ?
C204 C194 H194 119.9 . . ?
C204 C194 C184 120.1(13) . . ?
C184 C194 H194 119.9 . . ?
C44 C34 H34 121.1 . . ?
C24 C34 C44 117.9(14) . . ?
C24 C34 H34 121.1 . . ?
N54 C164 C174 121.8(13) . . ?
N54 C164 H164 119.1 . . ?
C174 C164 H164 119.1 . . ?
O14 N14 Ru4 175.9(15) . . ?
C193 C183 C173 119.9(12) . . ?
C193 C183 H183 120.1 . . ?
C173 C183 H183 120.1 . . ?
C142 C132 H132 120.1 . . ?
C122 C132 C142 119.7(12) . . ?
C122 C132 H132 120.1 . . ?
C91 C81 H81 120.9 . . ?
C71 C81 C91 118.3(12) . . ?
C71 C81 H81 120.9 . . ?
C174 C184 C194 117.9(13) . . ?
C174 C184 H184 121.0 . . ?
C194 C184 H184 121.0 . . ?
C112 C122 H122 120.4 . . ?
C132 C122 C112 119.2(12) . . ?
C132 C122 H122 120.4 . . ?
C144 C134 H134 120.2 . . ?
C144 C134 C124 119.5(15) . . ?
C124 C134 H134 120.2 . . ?
N44 C114 H114 118.1 . . ?
C124 C114 N44 123.8(14) . . ?
C124 C114 H114 118.1 . . ?
N34 C64 H64 118.5 . . ?
N34 C64 C74 123.1(17) . . ?
C74 C64 H64 118.5 . . ?
C64 C74 H74 120.2 . . ?
C84 C74 C64 119.6(16) . . ?
C84 C74 H74 120.2 . . ?
C134 C124 H124 121.0 . . ?
C114 C124 C134 118.1(14) . . ?
C114 C124 H124 121.0 . . ?
C104 C94 H94 119.3 . . ?
C84 C94 H94 119.3 . . ?
C84 C94 C104 121.4(16) . . ?
C11 C21 C31 118.8(12) . . ?
C11 C21 H21 120.6 . . ?
C31 C21 H21 120.6 . . ?
N34 C104 C94 120.1(13) . . ?
N34 C104 H104 119.9 . . ?
C94 C104 H104 119.9 . . ?
C74 C84 H84 121.5 . . ?
C94 C84 C74 117.0(15) . . ?
C94 C84 H84 121.5 . . ?
H2A O2 H2B 104.5 . . ?
H1A O1 H1B 104.5 . . ?
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
Bi21 Br9 3.1167(12) . ?
Bi21 Br8 2.9970(12) . ?
Bi21 Br11 2.7272(12) . ?
Bi21 Br10 3.0510(13) . ?
Bi21 Br12 2.6893(12) . ?
Bi21 Br13 2.7418(13) . ?
Bi11 Br9 2.9198(11) . ?
Bi11 Br8 3.0481(12) . ?
Bi11 Br10 2.9435(12) . ?
Bi11 Br5 2.8221(13) . ?
Bi11 Br7 2.7073(13) . ?
Bi11 Br6 2.7726(13) . ?
Bi13 Br27 3.0583(14) . ?
Bi13 Br26 3.0763(13) . ?
Bi13 Br24 2.7353(14) . ?
Bi13 Br25 2.6943(13) . ?
Bi13 Br21 3.0721(15) . ?
Bi13 Br23 2.7094(15) . ?
Bi12 Br15 2.9768(13) . ?
Bi12 Br14 2.7001(13) . ?
Bi12 Br16 2.7001(13) . ?
Bi12 Br17 2.7936(14) . ?
Bi12 Br18 3.0865(14) . ?
Bi12 Br19 3.0807(17) . ?
Bi23 Br27 3.0178(13) . ?
Bi23 Br26 2.9858(15) . ?
Bi23 Br21 2.9281(14) . ?
Bi23 Br28 2.8396(14) . ?
Bi23 Br29 2.7336(16) . ?
Bi23 Br30 2.843(15) . ?
Bi23 Br1A 2.59(2) . ?
Bi22 Br17 3.1800(14) . ?
Bi22 Br18 2.9637(16) . ?
Bi22 Br19 3.0177(18) . ?
Bi22 Br20 2.7383(18) . ?
Bi22 Br22 2.6350(17) . ?
Bi22 Br31 2.837(5) . ?
Bi22 Br1B 2.755(9) . ?
Ru3 Br3 2.4628(14) . ?
Ru3 N13 1.789(9) . ?
Ru3 N33 2.105(9) . ?
Ru3 N43 2.113(9) . ?
Ru3 N23 2.099(9) . ?
Ru3 N53 2.140(9) . ?
Ru2 Br2 2.4558(14) . ?
Ru2 N52 2.140(9) . ?
Ru2 N32 2.098(9) . ?
Ru2 N12 1.761(9) . ?
Ru2 N22 2.122(9) . ?
Ru2 N42 2.108(9) . ?
Ru1 Br1 2.4481(14) . ?
Ru1 N41 2.125(9) . ?
Ru1 N11 1.754(9) . ?
Ru1 N21 2.120(9) . ?
Ru1 N31 2.102(9) . ?
Ru1 N51 2.131(10) . ?
Ru4 Br4 2.4606(16) . ?
Ru4 N54 2.108(11) . ?
Ru4 N24 2.092(11) . ?
Ru4 N34 2.111(11) . ?
Ru4 N44 2.105(12) . ?
Ru4 N14 1.777(14) . ?
O13 N13 1.091(11) . ?
N52 C202 1.337(15) . ?
N52 C162 1.340(14) . ?
N33 C63 1.361(14) . ?
N33 C103 1.354(14) . ?
N43 C113 1.357(14) . ?
N43 C153 1.357(15) . ?
N41 C111 1.339(15) . ?
N41 C151 1.367(15) . ?
N32 C102 1.365(13) . ?
N32 C62 1.336(14) . ?
N12 O12 1.123(12) . ?
N23 C13 1.350(14) . ?
N23 C53 1.348(13) . ?
N22 C12 1.363(14) . ?
N22 C52 1.348(15) . ?
N53 C203 1.347(14) . ?
N53 C163 1.335(14) . ?
O11 N11 1.137(12) . ?
N54 C204 1.370(16) . ?
N54 C164 1.348(18) . ?
N21 C11 1.340(15) . ?
N21 C51 1.348(14) . ?
N24 C54 1.346(16) . ?
N24 C14 1.384(17) . ?
N31 C101 1.374(15) . ?
N31 C61 1.340(15) . ?
O3 H3A 0.8697 . ?
O3 H3B 0.8694 . ?
N51 C161 1.320(16) . ?
N51 C201 1.365(15) . ?
N42 C152 1.361(13) . ?
N42 C112 1.322(15) . ?
C113 H113 0.9500 . ?
C113 C123 1.355(16) . ?
C12 H12 0.9500 . ?
C12 C22 1.376(16) . ?
C63 H63 0.9500 . ?
C63 C73 1.372(16) . ?
C102 H102 0.9500 . ?
C102 C92 1.377(15) . ?
C33 H33 0.9500 . ?
C33 C23 1.377(16) . ?
C33 C43 1.365(15) . ?
O4 H4A 0.8526 . ?
O4 H4B 0.8690 . ?
C23 H23 0.9500 . ?
C23 C13 1.377(16) . ?
C203 H203 0.9500 . ?
C203 C193 1.373(16) . ?
C153 H153 0.9500 . ?
C153 C143 1.385(17) . ?
C161 H161 0.9500 . ?
C161 C171 1.385(17) . ?
C143 H143 0.9500 . ?
C143 C133 1.396(17) . ?
C192 H192 0.9500 . ?
C192 C202 1.381(17) . ?
C192 C182 1.383(18) . ?
C111 H111 0.9500 . ?
C111 C121 1.343(18) . ?
N34 C64 1.314(18) . ?
N34 C104 1.352(17) . ?
C43 H43 0.9500 . ?
C43 C53 1.375(16) . ?
C32 H32 0.9500 . ?
C32 C42 1.347(17) . ?
C32 C22 1.382(17) . ?
C42 H42 0.9500 . ?
C42 C52 1.378(17) . ?
C121 H121 0.9500 . ?
C121 C131 1.372(19) . ?
C142 H142 0.9500 . ?
C142 C152 1.377(16) . ?
C142 C132 1.379(16) . ?
C202 H202 0.9500 . ?
C193 H193 0.9500 . ?
C193 C183 1.364(17) . ?
C13 H13 0.9500 . ?
C133 H133 0.9500 . ?
C133 C123 1.407(17) . ?
C93 H93 0.9500 . ?
C93 C103 1.361(16) . ?
C93 C83 1.389(17) . ?
C101 H101 0.9500 . ?
C101 C91 1.372(17) . ?
C163 H163 0.9500 . ?
C163 C173 1.372(17) . ?
C72 H72 0.9500 . ?
C72 C62 1.373(16) . ?
C72 C82 1.385(16) . ?
C53 H53 0.9500 . ?
C91 H91 0.9500 . ?
C91 C81 1.383(18) . ?
C22 H22 0.9500 . ?
C123 H123 0.9500 . ?
C62 H62 0.9500 . ?
C103 H103 0.9500 . ?
C92 H92 0.9500 . ?
C92 C82 1.350(17) . ?
C52 H52 0.9500 . ?
C174 H174 0.9500 . ?
C174 C164 1.38(2) . ?
C174 C184 1.356(19) . ?
C82 H82 0.9500 . ?
C152 H152 0.9500 . ?
C112 H112 0.9500 . ?
C112 C122 1.396(17) . ?
C54 H54 0.9500 . ?
C54 C44 1.364(18) . ?
C172 H172 0.9500 . ?
C172 C162 1.416(16) . ?
C172 C182 1.364(18) . ?
C11 H11 0.9500 . ?
C11 C21 1.368(17) . ?
C83 H83 0.9500 . ?
C83 C73 1.382(16) . ?
C162 H162 0.9500 . ?
C141 H141 0.9500 . ?
C141 C131 1.385(19) . ?
C141 C151 1.381(18) . ?
C131 H131 0.9500 . ?
N44 C154 1.356(16) . ?
N44 C114 1.367(18) . ?
C44 H44 0.9500 . ?
C44 C34 1.397(18) . ?
C191 H191 0.9500 . ?
C191 C201 1.372(16) . ?
C191 C181 1.375(19) . ?
C173 H173 0.9500 . ?
C173 C183 1.373(17) . ?
C182 H182 0.9500 . ?
C73 H73 0.9500 . ?
C201 H201 0.9500 . ?
C151 H151 0.9500 . ?
C154 H154 0.9500 . ?
C154 C144 1.359(18) . ?
C24 H24 0.9500 . ?
C24 C14 1.35(2) . ?
C24 C34 1.38(2) . ?
C171 H171 0.9500 . ?
C171 C181 1.366(19) . ?
C51 H51 0.9500 . ?
C51 C41 1.379(18) . ?
C204 H204 0.9500 . ?
C204 C194 1.362(19) . ?
C61 H61 0.9500 . ?
C61 C71 1.359(17) . ?
C31 H31 0.9500 . ?
C31 C41 1.384(18) . ?
C31 C21 1.372(18) . ?
C144 H144 0.9500 . ?
C144 C134 1.36(2) . ?
C14 H14 0.9500 . ?
C71 H71 0.9500 . ?
C71 C81 1.361(17) . ?
C181 H181 0.9500 . ?
C41 H41 0.9500 . ?
O14 N14 1.086(15) . ?
C194 H194 0.9500 . ?
C194 C184 1.37(2) . ?
C34 H34 0.9500 . ?
C164 H164 0.9500 . ?
C183 H183 0.9500 . ?
C132 H132 0.9500 . ?
C132 C122 1.334(17) . ?
C81 H81 0.9500 . ?
C184 H184 0.9500 . ?
C122 H122 0.9500 . ?
C134 H134 0.9500 . ?
C134 C124 1.38(2) . ?
C114 H114 0.9500 . ?
C114 C124 1.35(2) . ?
C64 H64 0.9500 . ?
C64 C74 1.38(2) . ?
C74 H74 0.9500 . ?
C74 C84 1.37(3) . ?
C124 H124 0.9500 . ?
C94 H94 0.9500 . ?
C94 C104 1.386(19) . ?
C94 C84 1.37(2) . ?
C21 H21 0.9500 . ?
C104 H104 0.9500 . ?
C84 H84 0.9500 . ?
O2 H2A 0.8707 . ?
O2 H2B 0.8700 . ?
O1 H1A 0.8697 . ?
O1 H1B 0.8699 . ?
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
Ru3 N33 C63 C73 -175.7(8) . . . . ?
Ru3 N33 C103 C93 173.4(8) . . . . ?
Ru3 N43 C113 C123 176.8(9) . . . . ?
Ru3 N43 C153 C143 -173.2(9) . . . . ?
Ru3 N23 C13 C23 173.8(9) . . . . ?
Ru3 N23 C53 C43 -174.2(8) . . . . ?
Ru3 N53 C203 C193 176.8(9) . . . . ?
Ru3 N53 C163 C173 -176.0(9) . . . . ?
Ru2 N52 C202 C192 -171.4(9) . . . . ?
Ru2 N52 C162 C172 170.3(9) . . . . ?
Ru2 N32 C102 C92 172.4(8) . . . . ?
Ru2 N32 C62 C72 -170.5(9) . . . . ?
Ru2 N22 C12 C22 173.9(8) . . . . ?
Ru2 N22 C52 C42 -176.0(9) . . . . ?
Ru2 N42 C152 C142 172.2(9) . . . . ?
Ru2 N42 C112 C122 -174.3(10) . . . . ?
Ru1 N41 C111 C121 174.4(9) . . . . ?
Ru1 N41 C151 C141 -175.7(9) . . . . ?
Ru1 N21 C11 C21 -179.7(9) . . . . ?
Ru1 N21 C51 C41 -177.1(10) . . . . ?
Ru1 N31 C101 C91 -173.7(10) . . . . ?
Ru1 N31 C61 C71 172.3(10) . . . . ?
Ru1 N51 C161 C171 172.7(10) . . . . ?
Ru1 N51 C201 C191 -170.3(9) . . . . ?
Ru4 N54 C204 C194 -173.0(11) . . . . ?
Ru4 N54 C164 C174 172.3(11) . . . . ?
Ru4 N24 C54 C44 -175.0(10) . . . . ?
Ru4 N24 C14 C24 176.4(10) . . . . ?
Ru4 N34 C64 C74 -178.5(12) . . . . ?
Ru4 N34 C104 C94 178.1(10) . . . . ?
Ru4 N44 C154 C144 177.5(10) . . . . ?
Ru4 N44 C114 C124 -176.2(14) . . . . ?
N33 C63 C73 C83 2.1(17) . . . . ?
N43 C113 C123 C133 -2.8(18) . . . . ?
N43 C153 C143 C133 -3.9(18) . . . . ?
N41 C111 C121 C131 1.8(19) . . . . ?
N32 C102 C92 C82 -1.6(17) . . . . ?
N22 C12 C22 C32 0.6(17) . . . . ?
N53 C203 C193 C183 -0.9(18) . . . . ?
N53 C163 C173 C183 -0.7(18) . . . . ?
N54 C204 C194 C184 -1(2) . . . . ?
N21 C11 C21 C31 -1.5(19) . . . . ?
N21 C51 C41 C31 -4.6(19) . . . . ?
N24 C54 C44 C34 -2(2) . . . . ?
N31 C101 C91 C81 2(2) . . . . ?
N31 C61 C71 C81 1(2) . . . . ?
N51 C161 C171 C181 -1(2) . . . . ?
N42 C112 C122 C132 4(2) . . . . ?
C113 N43 C153 C143 3.2(16) . . . . ?
C12 N22 C52 C42 -0.7(16) . . . . ?
C63 N33 C103 C93 -1.7(16) . . . . ?
C102 N32 C62 C72 3.7(16) . . . . ?
C102 C92 C82 C72 3.1(17) . . . . ?
C33 C23 C13 N23 0.6(19) . . . . ?
C33 C43 C53 N23 0.5(17) . . . . ?
C23 C33 C43 C53 -1.3(17) . . . . ?
C203 N53 C163 C173 1.3(17) . . . . ?
C203 C193 C183 C173 1.5(19) . . . . ?
C153 N43 C113 C123 0.2(16) . . . . ?
C153 C143 C133 C123 1.3(17) . . . . ?
C161 N51 C201 C191 3.1(17) . . . . ?
C161 C171 C181 C191 0.9(19) . . . . ?
C143 C133 C123 C113 1.9(17) . . . . ?
C111 N41 C151 C141 1.4(17) . . . . ?
C111 C121 C131 C141 0.4(19) . . . . ?
N34 C64 C74 C84 0(3) . . . . ?
C43 C33 C23 C13 0.8(18) . . . . ?
C32 C42 C52 N22 3.9(19) . . . . ?
C42 C32 C22 C12 2.6(18) . . . . ?
C142 C132 C122 C112 -6(2) . . . . ?
C202 N52 C162 C172 -3.8(17) . . . . ?
C202 C192 C182 C172 3.0(18) . . . . ?
C13 N23 C53 C43 0.8(16) . . . . ?
C93 C83 C73 C63 -1.3(17) . . . . ?
C101 N31 C61 C71 -1.1(18) . . . . ?
C101 C91 C81 C71 -3(2) . . . . ?
C163 N53 C203 C193 -0.6(16) . . . . ?
C163 C173 C183 C193 -0.8(19) . . . . ?
C53 N23 C13 C23 -1.3(17) . . . . ?
C22 C32 C42 C52 -4.8(18) . . . . ?
C62 N32 C102 C92 -1.7(15) . . . . ?
C62 C72 C82 C92 -1.2(16) . . . . ?
C103 N33 C63 C73 -0.6(16) . . . . ?
C103 C93 C83 C73 -0.8(17) . . . . ?
C52 N22 C12 C22 -1.5(16) . . . . ?
C82 C72 C62 N32 -2.3(17) . . . . ?
C152 N42 C112 C122 0.6(18) . . . . ?
C152 C142 C132 C122 4(2) . . . . ?
C112 N42 C152 C142 -2.7(17) . . . . ?
C54 N24 C14 C24 -0.8(19) . . . . ?
C54 C44 C34 C24 -1(2) . . . . ?
C11 N21 C51 C41 3.8(17) . . . . ?
C83 C93 C103 N33 2.4(17) . . . . ?
C162 N52 C202 C192 2.7(18) . . . . ?
C162 C172 C182 C192 -4.1(18) . . . . ?
C131 C141 C151 N41 0.7(19) . . . . ?
N44 C154 C144 C134 -2(2) . . . . ?
N44 C114 C124 C134 0(3) . . . . ?
C182 C192 C202 N52 -2.2(18) . . . . ?
C182 C172 C162 N52 4.5(18) . . . . ?
C201 N51 C161 C171 -0.7(18) . . . . ?
C201 C191 C181 C171 1.3(19) . . . . ?
C151 N41 C111 C121 -2.6(17) . . . . ?
C151 C141 C131 C121 -1.5(19) . . . . ?
C154 N44 C114 C124 1(2) . . . . ?
C154 C144 C134 C124 3(2) . . . . ?
C51 N21 C11 C21 -0.6(17) . . . . ?
C204 N54 C164 C174 -5(2) . . . . ?
C204 C194 C184 C174 -2(2) . . . . ?
C61 N31 C101 C91 -0.4(18) . . . . ?
C61 C71 C81 C91 1(2) . . . . ?
C144 C134 C124 C114 -2(3) . . . . ?
C14 N24 C54 C44 2.2(18) . . . . ?
C14 C24 C34 C44 2(2) . . . . ?
C181 C191 C201 N51 -3.4(18) . . . . ?
C41 C31 C21 C11 1(2) . . . . ?
C34 C24 C14 N24 -1(2) . . . . ?
C164 N54 C204 C194 5(2) . . . . ?
C164 C174 C184 C194 2(2) . . . . ?
C132 C142 C152 N42 0.5(18) . . . . ?
C184 C174 C164 N54 2(2) . . . . ?
C114 N44 C154 C144 0(2) . . . . ?
C64 N34 C104 C94 0(2) . . . . ?
C64 C74 C84 C94 1(3) . . . . ?
C21 C31 C41 C51 2(2) . . . . ?
C104 N34 C64 C74 0(2) . . . . ?
C104 C94 C84 C74 -1(2) . . . . ?
C84 C94 C104 N34 1(2) . . . . ?
