#------------------------------------------------------------------------------
#$Date: 2025-08-21 16:09:30 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301850 $
#$URL: svn://www.crystallography.net/cod/cif/7/04/65/7046506.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_7046506
loop_
_publ_author_name
'Adeyemo, Aderonke Ajibola'
'Shettar, Abhijith'
'Bhat, Imtiyaz Ahmad'
'Kondaiah, Paturu'
'Mukherjee, Partha Sarathi'
_publ_section_title
;
 Coordination-driven self-assembly of ruthenium(ii) architectures:
 synthesis, characterization and cytotoxicity studies.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8466
_journal_page_last               8475
_journal_paper_doi               10.1039/c8dt00962g
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C152 H160 N12 O16 Ru8, 4(C F3 O3 S)'
_chemical_formula_sum            'C156 H160 F12 N12 O28 Ru8 S4'
_chemical_formula_weight         3815.75
_chemical_properties_physical    Air-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-05-22
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-05-25 deposited with the CCDC.
2018-05-31 downloaded from the CCDC.
;
_cell_angle_alpha                98.060(5)
_cell_angle_beta                 92.328(6)
_cell_angle_gamma                104.762(5)
_cell_formula_units_Z            1
_cell_length_a                   15.822(3)
_cell_length_b                   17.332(3)
_cell_length_c                   19.086(4)
_cell_measurement_reflns_used    8866
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      3.01
_cell_measurement_theta_min      26.50
_cell_volume                     4995.2(17)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'D8 QUEST Bruker CMOS Detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0649
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            115632
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         3.012
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.699
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5690
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_description       Block
_exptl_crystal_F_000             1928
_exptl_crystal_recrystallization_method 'Solvent Diffusion'
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         3.580
_refine_diff_density_min         -0.985
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.185
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     993
_refine_ls_number_reflns         17566
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.186
_refine_ls_R_factor_all          0.1207
_refine_ls_R_factor_gt           0.0825
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1580P)²+2.3850P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2315
_refine_ls_wR_factor_ref         0.2576
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11846
_reflns_number_total             17566
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt00962g2.cif
_cod_data_source_block           MA-1
_cod_depositor_comments          'Adding full bibliography for 7046506.cif.'
_cod_original_cell_volume        4995.3(18)
_cod_database_code               7046506
_shelx_shelxl_version_number     2014/7
_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   0.873
_shelx_estimated_absorpt_t_min   0.767
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C037-C03I
 1.54 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C03I) \\sim Ueq, Uanis(C03B) \\sim Ueq, Uanis(C037) \\sim Ueq: with sigma
of 0.0009 and sigma for terminal atoms of 0.0018
: with sigma of 0.00009 and sigma for terminal atoms of 0.00018
4.a Ternary CH refined with riding coordinates:
 C027(H027), C02N(H02N), C02Y(H02Z), C037(H037)
4.b Aromatic/amide H refined with riding coordinates:
 C00U(H00U), C016(H016), C01A(H01A), C01B(H01B), C01C(H01C), C01D(H01D),
 C01E(H01E), C01F(H01F), C01G(H01G), C01H(H01H), C01I(H01I), C01J(H01J),
 C01K(H01K), C01L(H01L), C01M(H01M), C01N(H01N), C01P(H01P), C01Q(H01Q),
 C01R(H01R), C01S(H01S), C01U(H01U), C01V(H01V), C01W(H01W), C01X(H01X),
 C01Z(H01Z), C020(H020), C021(H021), C022(H022), C023(H023), C024(H024),
 C025(H025), C026(H026), C029(H029), C02A(H02A), C02C(H02C), C02D(H02D),
 C02E(H02E), C02G(H02H), C02H(H02I), C02O(H02O)
4.c Idealised Me refined as rotating group:
 C02F(H02B,H02F,H02G), C02P(H02J,H02K,H02L), C02S(H02M,H02P,H02Q), C02U(H02R,
 H02S,H02T), C02V(H02U,H02V,H02W), C02X(H02X,H02Y,H), C030(H03A,H03B,H03C),
 C032(H03D,H03E,H03F), C03B(H03G,H03H,H03I), C03G(H03J,H03K,H03L), C03I(H03M,
 H03N,H03O), C03J(H03P,H03Q,H03R)
;
_olex2_submission_original_sample_id MMA-1
_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
Ru01 Ru 0.01175(4) 0.69254(3) 0.70358(3) 0.03407(18) Uani 1 1 d . .
Ru02 Ru 0.79204(4) 0.75231(3) 0.05403(3) 0.03525(19) Uani 1 1 d . .
Ru03 Ru 0.12591(4) 0.09870(3) 0.66845(3) 0.03500(18) Uani 1 1 d . .
Ru04 Ru 0.71227(4) 0.12277(3) 0.11307(3) 0.03978(19) Uani 1 1 d . .
S005 S 0.96232(12) 1.04449(11) 0.13791(10) 0.0384(4) Uani 1 1 d . .
S006 S 0.10052(17) 0.65204(16) 0.39767(13) 0.0631(6) Uani 1 1 d . .
O008 O 0.7393(3) 0.8190(3) 0.1355(2) 0.0335(11) Uani 1 1 d . .
O009 O 0.9298(3) 0.8484(3) 0.2449(2) 0.0323(11) Uani 1 1 d . .
O00A O 0.8342(3) 0.2074(3) 0.1125(2) 0.0341(11) Uani 1 1 d . .
O00B O 0.8765(3) 0.2084(3) 0.2939(2) 0.0337(11) Uani 1 1 d . .
O00C O 0.9393(3) 0.2891(3) 0.1891(2) 0.0341(11) Uani 1 1 d . .
O00D O 0.7701(3) 0.8740(3) 0.2496(2) 0.0349(11) Uani 1 1 d . .
O00E O 0.8931(3) 0.7793(3) 0.1356(2) 0.0352(11) Uani 1 1 d . .
O00F O 0.7623(3) 0.1355(3) 0.2190(3) 0.0396(12) Uani 1 1 d . .
F00H F 1.0776(3) 0.9830(3) 0.1961(3) 0.0644(14) Uani 1 1 d . .
N00I N 0.1050(4) 0.6271(3) 0.6805(3) 0.0325(13) Uani 1 1 d . .
N00J N 0.1689(4) 0.2196(3) 0.6530(3) 0.0348(14) Uani 1 1 d . .
N00K N 0.6130(4) 0.4512(3) 0.1966(3) 0.0363(14) Uani 1 1 d . .
N00L N 0.7327(4) 0.6552(3) 0.1051(3) 0.0340(13) Uani 1 1 d . .
N00M N 0.2358(4) 0.4544(3) 0.6014(3) 0.0368(14) Uani 1 1 d . .
N00N N 0.6770(4) 0.2309(3) 0.1447(3) 0.0362(14) Uani 1 1 d . .
O00P O 0.8987(4) 0.9708(3) 0.1412(4) 0.073(2) Uani 1 1 d . .
C00Q C 0.8745(4) 0.2316(4) 0.1724(4) 0.0307(15) Uani 1 1 d . .
O00R O 0.9570(4) 1.0741(5) 0.0725(3) 0.080(2) Uani 1 1 d . .
O00S O 0.0617(4) 0.5914(4) 0.3382(4) 0.0714(19) Uani 1 1 d . .
C00T C 0.8783(5) 0.8231(4) 0.1914(4) 0.0333(16) Uani 1 1 d . .
C00U C 0.2728(5) 0.3298(4) 0.6130(4) 0.0351(16) Uani 1 1 d . .
H00U H 0.3291 0.3502 0.5971 0.042 Uiso 1 1 calc R .
C00V C 0.8351(5) 0.1872(4) 0.2348(4) 0.0353(17) Uani 1 1 d . .
C00W C 0.6522(4) 0.5178(4) 0.1656(3) 0.0292(15) Uani 1 1 d . .
C00X C 0.7882(5) 0.8401(4) 0.1908(4) 0.0327(16) Uani 1 1 d . .
C00Y C 0.6371(4) 0.3801(4) 0.1811(4) 0.0303(15) Uani 1 1 d . .
C00Z C 0.4393(4) 0.4693(4) 0.3599(4) 0.0310(15) Uani 1 1 d . .
O010 O 0.9713(5) 1.1035(4) 0.2007(4) 0.076(2) Uani 1 1 d . .
C011 C 0.2859(4) 0.4648(4) 0.5393(4) 0.0325(16) Uani 1 1 d . .
C012 C 0.3835(4) 0.4719(4) 0.4213(4) 0.0343(16) Uani 1 1 d . .
O013 O 0.0857(4) 0.7319(4) 0.3936(4) 0.077(2) Uani 1 1 d . .
C014 C 0.2141(4) 0.3769(4) 0.6195(3) 0.0295(15) Uani 1 1 d . .
C015 C 0.5513(4) 0.4589(4) 0.2501(4) 0.0361(17) Uani 1 1 d . .
C016 C 0.1203(4) 0.5719(4) 0.7203(3) 0.0304(15) Uani 1 1 d . .
H016 H 0.0994 0.5719 0.7662 0.037 Uiso 1 1 calc R .
C017 C 0.1976(4) 0.5131(4) 0.6294(4) 0.0315(15) Uani 1 1 d . .
C018 C -0.0582(5) 0.7152(4) 0.6105(4) 0.0385(17) Uani 1 1 d . .
C019 C -0.1208(4) 0.6349(4) 0.7265(4) 0.0409(18) Uani 1 1 d . .
C01A C 0.4084(5) 0.5296(4) 0.4816(4) 0.0367(17) Uani 1 1 d . .
H01A H 0.4592 0.5730 0.4823 0.044 Uiso 1 1 calc R .
C01B C 0.1646(5) 0.5165(4) 0.6964(4) 0.0394(18) Uani 1 1 d . .
H01B H 0.1733 0.4791 0.7261 0.047 Uiso 1 1 calc R .
C01C C 0.3608(5) 0.5254(4) 0.5410(4) 0.0372(17) Uani 1 1 d . .
H01C H 0.3801 0.5644 0.5825 0.045 Uiso 1 1 calc R .
C01D C 0.5031(5) 0.5368(4) 0.3477(4) 0.0392(17) Uani 1 1 d . .
H01D H 0.5080 0.5876 0.3761 0.047 Uiso 1 1 calc R .
C01E C -0.0984(5) 0.5929(5) 0.6655(4) 0.0448(19) Uani 1 1 d . .
H01E H -0.1033 0.5368 0.6627 0.054 Uiso 1 1 calc R .
C01F C 0.1402(5) 0.6274(4) 0.6174(4) 0.0415(18) Uani 1 1 d . .
H01F H 0.1325 0.6668 0.5897 0.050 Uiso 1 1 calc R .
C01G C 0.7382(4) 0.5346(4) 0.1488(4) 0.0348(16) Uani 1 1 d . .
H01G H 0.7724 0.4987 0.1575 0.042 Uiso 1 1 calc R .
C01H C 0.6777(5) 0.2815(4) 0.0973(4) 0.0396(17) Uani 1 1 d . .
H01H H 0.6923 0.2650 0.0508 0.047 Uiso 1 1 calc R .
C01I C 0.2483(5) 0.2516(4) 0.6302(4) 0.0383(17) Uani 1 1 d . .
H01I H 0.2890 0.2197 0.6256 0.046 Uiso 1 1 calc R .
C01J C -0.0685(5) 0.6323(5) 0.6077(4) 0.0433(18) Uani 1 1 d . .
H01J H -0.0551 0.6019 0.5662 0.052 Uiso 1 1 calc R .
C01K C 0.1868(5) 0.5741(4) 0.5905(4) 0.0423(18) Uani 1 1 d . .
H01K H 0.2115 0.5784 0.5461 0.051 Uiso 1 1 calc R .
C01L C 0.1121(5) 0.2657(4) 0.6577(4) 0.0396(17) Uani 1 1 d . .
H01L H 0.0559 0.2436 0.6729 0.048 Uiso 1 1 calc R .
C01M C 0.1303(5) 0.3429(4) 0.6418(3) 0.0349(17) Uani 1 1 d . .
H01M H 0.0876 0.3728 0.6456 0.042 Uiso 1 1 calc R .
C01N C 0.5596(5) 0.5309(4) 0.2945(4) 0.0378(17) Uani 1 1 d . .
H01N H 0.6046 0.5772 0.2886 0.045 Uiso 1 1 calc R .
C01O C -0.0002(6) 0.0400(4) 0.6064(4) 0.047(2) Uani 1 1 d . .
C01P C 0.7751(5) 0.6017(4) 0.1202(4) 0.0345(16) Uani 1 1 d . .
H01P H 0.8349 0.6109 0.1104 0.041 Uiso 1 1 calc R .
C01Q C 0.6355(5) 0.3266(4) 0.2299(4) 0.0376(17) Uani 1 1 d . .
H01Q H 0.6203 0.3397 0.2769 0.045 Uiso 1 1 calc R .
C01R C 0.0984(6) -0.0328(4) 0.6568(4) 0.0452(19) Uani 1 1 d . .
H01R H 0.1072 -0.0685 0.6883 0.054 Uiso 1 1 calc R .
C01S C 0.3076(4) 0.4113(4) 0.4211(4) 0.0374(17) Uani 1 1 d . .
H01S H 0.2887 0.3710 0.3805 0.045 Uiso 1 1 calc R .
F01T F 1.1323(4) 1.0836(5) 0.1469(4) 0.125(3) Uani 1 1 d . .
C01U C -0.0816(5) 0.7574(5) 0.6727(5) 0.049(2) Uani 1 1 d . .
H01U H -0.0764 0.8136 0.6755 0.059 Uiso 1 1 calc R .
C01V C 0.6560(5) 0.2559(5) 0.2095(4) 0.0425(18) Uani 1 1 d . .
H01V H 0.6554 0.2214 0.2441 0.051 Uiso 1 1 calc R .
C01W C 0.6592(5) 0.3543(4) 0.1106(4) 0.0417(18) Uani 1 1 d . .
H01W H 0.6608 0.3872 0.0746 0.050 Uiso 1 1 calc R .
C01X C 0.0211(5) -0.0104(4) 0.6554(4) 0.0384(17) Uani 1 1 d . .
H01X H -0.0203 -0.0288 0.6880 0.046 Uiso 1 1 calc R .
C01Y C 0.1665(5) -0.0034(4) 0.6116(4) 0.047(2) Uani 1 1 d . .
C01Z C 0.0695(6) 0.0670(5) 0.5606(4) 0.049(2) Uani 1 1 d . .
H01Z H 0.0603 0.1003 0.5271 0.059 Uiso 1 1 calc R .
C020 C 0.2586(5) 0.4088(4) 0.4798(4) 0.0396(17) Uani 1 1 d . .
H020 H 0.2055 0.3676 0.4784 0.048 Uiso 1 1 calc R .
C021 C 0.6058(5) 0.5735(4) 0.1487(4) 0.0403(18) Uani 1 1 d . .
H021 H 0.5456 0.5652 0.1571 0.048 Uiso 1 1 calc R .
C022 C 0.8126(7) 0.6784(5) -0.0406(4) 0.051(2) Uani 1 1 d . .
H022 H 0.8182 0.6246 -0.0470 0.062 Uiso 1 1 calc R .
C023 C 0.6484(5) 0.6389(4) 0.1201(4) 0.0430(19) Uani 1 1 d . .
H023 H 0.6160 0.6758 0.1100 0.052 Uiso 1 1 calc R .
C024 C 0.1507(6) 0.0458(4) 0.5638(4) 0.0448(19) Uani 1 1 d . .
H024 H 0.1942 0.0654 0.5331 0.054 Uiso 1 1 calc R .
C025 C 0.7463(6) 0.0324(5) 0.0362(5) 0.056(2) Uani 1 1 d . .
H025 H 0.8017 0.0269 0.0224 0.067 Uiso 1 1 calc R .
C026 C 0.8777(6) 0.8201(6) -0.0145(4) 0.053(2) Uani 1 1 d . .
H026 H 0.9278 0.8649 -0.0035 0.063 Uiso 1 1 calc R .
C027 C -0.1528(5) 0.5959(5) 0.7910(5) 0.053(2) Uani 1 1 d . .
H027 H -0.1323 0.6381 0.8338 0.063 Uiso 1 1 calc R .
C028 C 0.7002(6) 0.0778(5) -0.0002(5) 0.052(2) Uani 1 1 d . .
C029 C -0.1117(5) 0.7195(5) 0.7293(5) 0.049(2) Uani 1 1 d . .
H029 H -0.1264 0.7498 0.7703 0.059 Uiso 1 1 calc R .
C02A C 0.4305(5) 0.3972(4) 0.3132(4) 0.0450(19) Uani 1 1 d . .
H02A H 0.3862 0.3504 0.3192 0.054 Uiso 1 1 calc R .
F02B F 1.0742(6) 0.9713(8) 0.0850(4) 0.172(5) Uani 1 1 d . .
C02C C 0.4850(5) 0.3925(5) 0.2582(5) 0.048(2) Uani 1 1 d . .
H02C H 0.4765 0.3434 0.2263 0.058 Uiso 1 1 calc R .
C02D C 0.5810(5) 0.0480(5) 0.0790(5) 0.058(2) Uani 1 1 d . .
H02D H 0.5256 0.0532 0.0931 0.070 Uiso 1 1 calc R .
C02E C 0.6183(6) 0.0841(5) 0.0217(4) 0.049(2) Uani 1 1 d . .
H02E H 0.5870 0.1136 -0.0028 0.059 Uiso 1 1 calc R .
C02F C -0.0217(6) 0.7587(5) 0.5506(4) 0.053(2) Uani 1 1 d . .
H02B H 0.0148 0.8128 0.5701 0.080 Uiso 1 1 calc GR .
H02F H -0.0701 0.7632 0.5191 0.080 Uiso 1 1 calc GR .
H02G H 0.0140 0.7282 0.5237 0.080 Uiso 1 1 calc GR .
C02G C 0.7272(7) 0.6905(5) -0.0491(4) 0.057(2) Uani 1 1 d . .
H02H H 0.6771 0.6458 -0.0609 0.069 Uiso 1 1 calc R .
C02H C 0.7962(7) 0.8332(5) -0.0217(4) 0.061(3) Uani 1 1 d . .
H02I H 0.7919 0.8874 -0.0144 0.073 Uiso 1 1 calc R .
O02I O 0.0786(7) 0.6226(6) 0.4621(4) 0.118(3) Uani 1 1 d . .
F02J F 0.2388(6) 0.5992(5) 0.3963(6) 0.166(4) Uani 1 1 d . .
C02K C 0.7189(6) 0.7713(6) -0.0394(4) 0.057(2) Uani 1 1 d . .
C02L C 0.8883(6) 0.7420(6) -0.0232(4) 0.061(2) Uani 1 1 d . .
C02M C 0.6281(6) 0.0034(5) 0.1154(5) 0.058(2) Uani 1 1 d . .
C02N C 0.2544(6) -0.0241(5) 0.6194(5) 0.055(2) Uani 1 1 d . .
H02N H 0.2606 -0.0381 0.6680 0.066 Uiso 1 1 calc R .
C02O C 0.7089(6) -0.0035(5) 0.0924(6) 0.070(3) Uani 1 1 d . .
H02O H 0.7397 -0.0341 0.1161 0.083 Uiso 1 1 calc R .
C02P C -0.0779(6) 0.0692(5) 0.6086(5) 0.060(2) Uani 1 1 d . .
H02J H -0.0921 0.0796 0.6579 0.090 Uiso 1 1 calc GR .
H02K H -0.1270 0.0284 0.5811 0.090 Uiso 1 1 calc GR .
H02L H -0.0674 0.1193 0.5882 0.090 Uiso 1 1 calc GR .
C02R C 1.0649(6) 1.0174(6) 0.1410(5) 0.059(2) Uani 1 1 d . .
C02S C 0.3329(6) 0.0430(6) 0.6119(6) 0.068(3) Uani 1 1 d . .
H02M H 0.3252 0.0630 0.5671 0.102 Uiso 1 1 calc GR .
H02P H 0.3855 0.0230 0.6120 0.102 Uiso 1 1 calc GR .
H02Q H 0.3394 0.0871 0.6517 0.102 Uiso 1 1 calc GR .
C02U C -0.1177(6) 0.5259(6) 0.8021(5) 0.067(3) Uani 1 1 d . .
H02R H -0.1482 0.4785 0.7677 0.100 Uiso 1 1 calc GR .
H02S H -0.1272 0.5141 0.8504 0.100 Uiso 1 1 calc GR .
H02T H -0.0548 0.5392 0.7957 0.100 Uiso 1 1 calc GR .
C02V C -0.2530(6) 0.5757(7) 0.7837(5) 0.076(3) Uani 1 1 d . .
H02U H -0.2716 0.6259 0.7878 0.114 Uiso 1 1 calc GR .
H02V H -0.2766 0.5453 0.8213 0.114 Uiso 1 1 calc GR .
H02W H -0.2750 0.5431 0.7372 0.114 Uiso 1 1 calc GR .
C02X C 0.7425(9) 0.1201(7) -0.0580(5) 0.091(4) Uani 1 1 d . .
H02X H 0.7143 0.1626 -0.0663 0.137 Uiso 1 1 calc GR .
H02Y H 0.7359 0.0812 -0.1017 0.137 Uiso 1 1 calc GR .
H H 0.8049 0.1443 -0.0439 0.137 Uiso 1 1 calc GR .
C02Y C 0.5936(8) -0.0312(6) 0.1815(7) 0.088(4) Uani 1 1 d . .
H02Z H 0.6461 -0.0294 0.2133 0.106 Uiso 1 1 calc R .
C030 C 0.9738(8) 0.7270(11) -0.0095(5) 0.122(6) Uani 1 1 d . .
H03A H 1.0034 0.7615 0.0343 0.182 Uiso 1 1 calc GR .
H03B H 1.0096 0.7393 -0.0493 0.182 Uiso 1 1 calc GR .
H03C H 0.9659 0.6702 -0.0044 0.182 Uiso 1 1 calc GR .
F031 F 0.2585(6) 0.7241(7) 0.4508(7) 0.217(6) Uani 1 1 d . .
C032 C 0.2477(8) -0.1004(7) 0.5665(6) 0.089(4) Uani 1 1 d . .
H03D H 0.1901 -0.1382 0.5671 0.133 Uiso 1 1 calc GR .
H03E H 0.2937 -0.1256 0.5796 0.133 Uiso 1 1 calc GR .
H03F H 0.2552 -0.0863 0.5187 0.133 Uiso 1 1 calc GR .
C037 C 0.6355(9) 0.7981(9) -0.0470(8) 0.112(4) Uani 1 1 d D U
H037 H 0.6425 0.8458 -0.0091 0.135 Uiso 1 1 calc R .
C03B C 0.6310(10) 0.8299(10) -0.1167(8) 0.128(5) Uani 1 1 d . U
H03G H 0.6799 0.8780 -0.1162 0.192 Uiso 1 1 calc GR .
H03H H 0.5754 0.8442 -0.1230 0.192 Uiso 1 1 calc GR .
H03I H 0.6349 0.7882 -0.1559 0.192 Uiso 1 1 calc GR .
C03G C 0.5432(9) -0.1165(8) 0.1647(9) 0.121(5) Uani 1 1 d . .
H03J H 0.4884 -0.1205 0.1369 0.182 Uiso 1 1 calc GR .
H03K H 0.5300 -0.1382 0.2089 0.182 Uiso 1 1 calc GR .
H03L H 0.5779 -0.1475 0.1371 0.182 Uiso 1 1 calc GR .
C03I C 0.5580(11) 0.7432(10) -0.0358(9) 0.150(6) Uani 1 1 d D U
H03M H 0.5603 0.6883 -0.0549 0.226 Uiso 1 1 calc GR .
H03N H 0.5083 0.7556 -0.0598 0.226 Uiso 1 1 calc GR .
H03O H 0.5509 0.7470 0.0152 0.226 Uiso 1 1 calc GR .
C03J C 0.5370(14) 0.0206(10) 0.2264(10) 0.177(9) Uani 1 1 d . .
H03P H 0.5733 0.0758 0.2422 0.266 Uiso 1 1 calc GR .
H03Q H 0.5174 -0.0046 0.2679 0.266 Uiso 1 1 calc GR .
H03R H 0.4858 0.0221 0.1965 0.266 Uiso 1 1 calc GR .
C1 C 0.2086(11) 0.6649(10) 0.3981(9) 0.124(5) Uiso 1 1 d . U
F14 F 0.2412(6) 0.6924(6) 0.3389(5) 0.140(3) Uiso 1 1 d . U
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O00B Ru01 C018 96.3(2) 2_666 .
O00B Ru01 C019 154.6(2) 2_666 .
O00B Ru01 C01E 161.6(3) 2_666 .
O00B Ru01 C01J 123.4(2) 2_666 .
O00B Ru01 C01U 94.9(2) 2_666 .
O00B Ru01 C029 117.5(3) 2_666 .
O00C Ru01 O00B 78.57(18) 2_666 2_666
O00C Ru01 C018 156.6(2) 2_666 .
O00C Ru01 C019 93.1(2) 2_666 .
O00C Ru01 C01E 119.3(3) 2_666 .
O00C Ru01 C01J 157.6(2) 2_666 .
O00C Ru01 C01U 119.3(3) 2_666 .
O00C Ru01 C029 93.7(3) 2_666 .
N00I Ru01 O00B 81.6(2) . 2_666
N00I Ru01 O00C 87.2(2) . 2_666
N00I Ru01 C018 114.8(2) . .
N00I Ru01 C019 122.3(3) . .
N00I Ru01 C01E 94.6(3) . .
N00I Ru01 C01J 91.6(3) . .
N00I Ru01 C01U 152.3(3) . .
N00I Ru01 C029 160.6(3) . .
C019 Ru01 C018 81.9(3) . .
C019 Ru01 C01U 68.1(3) . .
C019 Ru01 C029 38.4(3) . .
C01E Ru01 C018 68.9(3) . .
C01E Ru01 C019 37.7(3) . .
C01E Ru01 C01J 38.5(3) . .
C01E Ru01 C01U 80.1(3) . .
C01E Ru01 C029 68.1(3) . .
C01J Ru01 C018 37.5(3) . .
C01J Ru01 C019 68.8(3) . .
C01J Ru01 C01U 67.3(3) . .
C01J Ru01 C029 80.2(3) . .
C01U Ru01 C018 37.9(3) . .
C029 Ru01 C018 68.2(3) . .
C029 Ru01 C01U 36.9(3) . .
O008 Ru02 C022 165.6(3) . .
O008 Ru02 C026 117.5(3) . .
O008 Ru02 C02G 127.3(3) . .
O008 Ru02 C02H 96.6(3) . .
O008 Ru02 C02K 99.7(3) . .
O008 Ru02 C02L 152.3(3) . .
O00E Ru02 O008 78.98(18) . .
O00E Ru02 C022 115.1(3) . .
O00E Ru02 C026 91.7(3) . .
O00E Ru02 C02G 153.3(3) . .
O00E Ru02 C02H 119.1(3) . .
O00E Ru02 C02K 156.7(3) . .
O00E Ru02 C02L 89.0(3) . .
N00L Ru02 O008 82.61(19) . .
N00L Ru02 O00E 85.7(2) . .
N00L Ru02 C022 95.2(3) . .
N00L Ru02 C026 158.9(3) . .
N00L Ru02 C02G 92.5(3) . .
N00L Ru02 C02H 154.6(3) . .
N00L Ru02 C02K 117.3(3) . .
N00L Ru02 C02L 121.6(3) . .
C022 Ru02 C026 67.0(3) . .
C022 Ru02 C02G 38.4(3) . .
C022 Ru02 C02K 68.6(3) . .
C022 Ru02 C02L 37.6(3) . .
C026 Ru02 C02G 80.4(3) . .
C026 Ru02 C02K 68.1(3) . .
C026 Ru02 C02L 37.4(3) . .
C02G Ru02 C02K 38.1(3) . .
C02G Ru02 C02L 69.2(4) . .
C02H Ru02 C022 79.2(3) . .
C02H Ru02 C026 37.1(4) . .
C02H Ru02 C02G 67.7(3) . .
C02H Ru02 C02K 37.6(3) . .
C02H Ru02 C02L 67.6(4) . .
C02L Ru02 C02K 81.7(3) . .
O009 Ru03 O00D 78.15(18) 2_666 2_666
O009 Ru03 C01O 95.1(3) 2_666 .
O009 Ru03 C01R 114.4(2) 2_666 .
O009 Ru03 C01X 91.9(2) 2_666 .
O009 Ru03 C01Y 151.2(3) 2_666 .
O009 Ru03 C01Z 125.8(3) 2_666 .
O009 Ru03 C024 164.3(3) 2_666 .
O00D Ru03 C01O 160.7(3) 2_666 .
O00D Ru03 C01R 97.1(3) 2_666 .
O00D Ru03 C01X 122.5(2) 2_666 .
O00D Ru03 C01Y 93.9(2) 2_666 .
O00D Ru03 C01Z 154.9(3) 2_666 .
O00D Ru03 C024 117.4(3) 2_666 .
N00J Ru03 O009 81.65(19) . 2_666
N00J Ru03 O00D 87.1(2) . 2_666
N00J Ru03 C01O 110.0(3) . .
N00J Ru03 C01R 163.9(3) . .
N00J Ru03 C01X 147.9(3) . .
N00J Ru03 C01Y 126.0(3) . .
N00J Ru03 C01Z 89.4(3) . .
N00J Ru03 C024 96.4(2) . .
C01R Ru03 C01O 69.0(3) . .
C01R Ru03 C01Y 38.5(3) . .
C01X Ru03 C01O 38.9(3) . .
C01X Ru03 C01R 36.9(3) . .
C01X Ru03 C01Y 68.9(3) . .
C01X Ru03 C024 81.5(3) . .
C01Y Ru03 C01O 83.3(3) . .
C01Z Ru03 C01O 39.1(3) . .
C01Z Ru03 C01R 80.2(3) . .
C01Z Ru03 C01X 69.0(3) . .
C01Z Ru03 C01Y 68.4(3) . .
C01Z Ru03 C024 38.5(3) . .
C024 Ru03 C01O 70.8(3) . .
C024 Ru03 C01R 67.9(3) . .
C024 Ru03 C01Y 37.1(3) . .
O00A Ru04 C025 93.3(3) . .
O00A Ru04 C028 95.3(3) . .
O00A Ru04 C02D 160.6(3) . .
O00A Ru04 C02E 122.7(3) . .
O00A Ru04 C02M 154.3(3) . .
O00A Ru04 C02O 117.6(3) . .
O00F Ru04 O00A 78.90(18) . .
O00F Ru04 N00N 85.8(2) . .
O00F Ru04 C025 117.4(3) . .
O00F Ru04 C028 155.2(3) . .
O00F Ru04 C02D 120.1(3) . .
O00F Ru04 C02E 158.2(3) . .
O00F Ru04 C02M 93.0(3) . .
O00F Ru04 C02O 92.9(3) . .
N00N Ru04 O00A 79.8(2) . .
N00N Ru04 C025 154.2(3) . .
N00N Ru04 C028 117.1(3) . .
N00N Ru04 C02D 96.8(3) . .
N00N Ru04 C02E 94.4(3) . .
N00N Ru04 C02M 124.3(3) . .
N00N Ru04 C02O 162.0(3) . .
C028 Ru04 C025 38.3(3) . .
C02D Ru04 C025 81.5(3) . .
C02D Ru04 C028 69.1(3) . .
C02E Ru04 C025 68.3(3) . .
C02E Ru04 C028 37.8(3) . .
C02E Ru04 C02D 38.1(3) . .
C02E Ru04 C02M 68.8(3) . .
C02M Ru04 C025 68.7(4) . .
C02M Ru04 C028 81.8(3) . .
C02M Ru04 C02D 38.4(3) . .
C02O Ru04 C025 37.5(4) . .
C02O Ru04 C028 68.3(4) . .
C02O Ru04 C02D 68.4(3) . .
C02O Ru04 C02E 80.1(3) . .
C02O Ru04 C02M 37.7(4) . .
O00P S005 O00R 114.1(5) . .
O00P S005 O010 113.4(5) . .
O00P S005 C02R 103.8(4) . .
O00R S005 O010 115.3(5) . .
O00R S005 C02R 105.3(4) . .
O010 S005 C02R 103.3(4) . .
O00S S006 O013 114.4(4) . .
O00S S006 C1 106.7(7) . .
O013 S006 C1 106.0(7) . .
O02I S006 O00S 110.3(6) . .
O02I S006 O013 114.4(5) . .
O02I S006 C1 104.1(7) . .
C00X O008 Ru02 112.4(4) . .
C00T O009 Ru03 113.3(4) . 2_666
C00Q O00A Ru04 113.9(4) . .
C00V O00B Ru01 113.1(4) . 2_666
C00Q O00C Ru01 114.9(4) . 2_666
C00X O00D Ru03 113.7(4) . 2_666
C00T O00E Ru02 113.3(4) . .
C00V O00F Ru04 114.7(5) . .
C016 N00I Ru01 122.9(4) . .
C01F N00I Ru01 119.6(4) . .
C01F N00I C016 116.3(6) . .
C01I N00J Ru03 123.2(5) . .
C01L N00J Ru03 119.2(5) . .
C01L N00J C01I 117.1(6) . .
C00W N00K C015 119.4(5) . .
C00Y N00K C00W 120.4(5) . .
C00Y N00K C015 120.0(5) . .
C01P N00L Ru02 121.5(5) . .
C01P N00L C023 115.2(6) . .
C023 N00L Ru02 123.1(5) . .
C014 N00M C011 116.1(5) . .
C017 N00M C011 120.0(5) . .
C017 N00M C014 122.4(5) . .
C01H N00N Ru04 118.6(5) . .
C01V N00N Ru04 125.7(5) . .
C01V N00N C01H 115.7(6) . .
O00A C00Q C00V 116.7(6) . .
O00C C00Q O00A 127.4(7) . .
O00C C00Q C00V 115.8(6) . .
O009 C00T O00E 124.6(6) . .
O009 C00T C00X 119.4(6) . .
O00E C00T C00X 115.9(6) . .
C014 C00U C01I 119.2(6) . .
O00B C00V O00F 127.3(7) . .
O00B C00V C00Q 117.4(6) . .
O00F C00V C00Q 115.2(6) . .
N00K C00W C021 121.9(6) . .
C01G C00W N00K 123.0(6) . .
C01G C00W C021 115.2(6) . .
O008 C00X O00D 125.9(7) . .
O008 C00X C00T 118.9(6) . .
O00D C00X C00T 115.1(6) . .
N00K C00Y C01Q 122.8(6) . .
N00K C00Y C01W 120.6(6) . .
C01Q C00Y C01W 116.4(6) . .
C01D C00Z C012 122.1(6) . .
C01D C00Z C02A 117.2(6) . .
C02A C00Z C012 120.6(6) . .
C01C C011 N00M 121.9(6) . .
C020 C011 N00M 117.8(6) . .
C020 C011 C01C 120.1(7) . .
C01A C012 C00Z 122.6(6) . .
C01S C012 C00Z 119.5(7) . .
C01S C012 C01A 117.7(7) . .
N00M C014 C01M 121.2(6) . .
C00U C014 N00M 120.6(6) . .
C00U C014 C01M 118.1(6) . .
C01N C015 N00K 121.2(6) . .
C01N C015 C02C 119.2(7) . .
C02C C015 N00K 119.5(6) . .
N00I C016 C01B 122.4(6) . .
N00M C017 C01B 123.5(6) . .
N00M C017 C01K 121.1(6) . .
C01B C017 C01K 115.4(6) . .
C01J C018 Ru01 70.0(4) . .
C01J C018 C01U 117.3(7) . .
C01J C018 C02F 121.5(7) . .
C01U C018 Ru01 70.7(4) . .
C01U C018 C02F 121.2(7) . .
C02F C018 Ru01 129.0(5) . .
C01E C019 Ru01 69.7(4) . .
C01E C019 C027 123.7(7) . .
C01E C019 C029 117.9(7) . .
C027 C019 Ru01 129.6(5) . .
C029 C019 Ru01 71.1(4) . .
C029 C019 C027 118.4(7) . .
C012 C01A C01C 121.6(7) . .
C016 C01B C017 121.9(6) . .
C011 C01C C01A 119.4(7) . .
C00Z C01D C01N 120.9(7) . .
C019 C01E Ru01 72.6(4) . .
C019 C01E C01J 121.2(7) . .
C01J C01E Ru01 71.6(5) . .
N00I C01F C01K 124.4(7) . .
C01P C01G C00W 121.3(7) . .
N00N C01H C01W 125.2(7) . .
N00J C01I C00U 122.8(6) . .
C018 C01J Ru01 72.5(4) . .
C018 C01J C01E 121.1(7) . .
C01E C01J Ru01 69.9(4) . .
C01F C01K C017 119.3(7) . .
N00J C01L C01M 124.2(7) . .
C01L C01M C014 118.6(6) . .
C015 C01N C01D 120.9(7) . .
C01X C01O Ru03 68.6(4) . .
C01X C01O C01Z 113.7(7) . .
C01Z C01O Ru03 68.4(4) . .
C02P C01O Ru03 125.8(5) . .
C02P C01O C01X 123.3(8) . .
C02P C01O C01Z 122.7(8) . .
N00L C01P C01G 124.1(7) . .
C01V C01Q C00Y 119.4(7) . .
C01X C01R Ru03 70.1(4) . .
C01X C01R C01Y 121.5(7) . .
C01Y C01R Ru03 71.1(4) . .
C012 C01S C020 120.6(7) . .
C018 C01U Ru01 71.4(4) . .
C029 C01U Ru01 71.5(5) . .
C029 C01U C018 122.2(7) . .
N00N C01V C01Q 125.3(7) . .
C01H C01W C00Y 118.0(6) . .
C01O C01X Ru03 72.5(4) . .
C01R C01X Ru03 72.9(4) . .
C01R C01X C01O 123.1(7) . .
C01R C01Y Ru03 70.4(4) . .
C01R C01Y C02N 119.7(7) . .
C024 C01Y Ru03 70.5(4) . .
C024 C01Y C01R 118.3(7) . .
C024 C01Y C02N 122.0(8) . .
C02N C01Y Ru03 128.6(5) . .
C01O C01Z Ru03 72.4(4) . .
C024 C01Z Ru03 71.6(4) . .
C024 C01Z C01O 123.1(7) . .
C011 C020 C01S 120.5(7) . .
C023 C021 C00W 119.2(7) . .
C02G C022 Ru02 72.0(5) . .
C02L C022 Ru02 72.5(5) . .
C02L C022 C02G 123.0(8) . .
N00L C023 C021 124.9(7) . .
C01Y C024 Ru03 72.4(4) . .
C01Y C024 C01Z 120.3(7) . .
C01Z C024 Ru03 69.9(4) . .
C028 C025 Ru04 70.8(5) . .
C02O C025 Ru04 70.4(5) . .
C02O C025 C028 119.1(8) . .
C02H C026 Ru02 70.5(5) . .
C02H C026 C02L 121.0(8) . .
C02L C026 Ru02 72.0(5) . .
C019 C027 C02V 106.7(7) . .
C02U C027 C019 114.5(7) . .
C02U C027 C02V 113.8(8) . .
C025 C028 Ru04 70.9(5) . .
C025 C028 C02X 119.1(9) . .
C02E C028 Ru04 70.4(5) . .
C02E C028 C025 118.6(8) . .
C02E C028 C02X 122.2(9) . .
C02X C028 Ru04 128.0(6) . .
C019 C029 Ru01 70.5(4) . .
C01U C029 Ru01 71.6(4) . .
C01U C029 C019 120.3(8) . .
C02C C02A C00Z 121.5(7) . .
C015 C02C C02A 120.1(7) . .
C02E C02D Ru04 70.6(4) . .
C02E C02D C02M 118.8(8) . .
C02M C02D Ru04 70.6(4) . .
C028 C02E Ru04 71.8(5) . .
C028 C02E C02D 122.0(8) . .
C02D C02E Ru04 71.3(4) . .
C022 C02G Ru02 69.6(5) . .
C02K C02G Ru02 71.5(5) . .
C02K C02G C022 118.4(8) . .
C026 C02H Ru02 72.4(5) . .
C026 C02H C02K 123.6(8) . .
C02K C02H Ru02 73.2(5) . .
C02G C02K Ru02 70.5(5) . .
C02G C02K C037 127.4(10) . .
C02H C02K Ru02 69.2(5) . .
C02H C02K C02G 116.9(8) . .
C02H C02K C037 115.8(10) . .
C037 C02K Ru02 131.6(7) . .
C022 C02L Ru02 69.8(5) . .
C022 C02L C030 121.3(11) . .
C026 C02L Ru02 70.6(5) . .
C026 C02L C022 117.1(8) . .
C026 C02L C030 121.5(11) . .
C030 C02L Ru02 126.6(6) . .
C02D C02M Ru04 70.9(4) . .
C02D C02M C02Y 120.5(9) . .
C02O C02M Ru04 70.8(5) . .
C02O C02M C02D 118.7(9) . .
C02O C02M C02Y 120.7(10) . .
C02Y C02M Ru04 126.4(6) . .
C02S C02N C01Y 114.8(7) . .
C02S C02N C032 112.8(8) . .
C032 C02N C01Y 106.8(8) . .
C025 C02O Ru04 72.1(5) . .
C025 C02O C02M 122.8(9) . .
C02M C02O Ru04 71.4(5) . .
F00H C02R S005 113.5(6) . .
F00H C02R F01T 105.0(7) . .
F01T C02R S005 110.3(7) . .
F02B C02R S005 113.2(7) . .
F02B C02R F00H 108.1(9) . .
F02B C02R F01T 106.1(9) . .
C02M C02Y C03J 113.8(10) . .
C03G C02Y C02M 112.4(10) . .
C03G C02Y C03J 109.9(11) . .
C02K C037 C03B 109.5(11) . .
C03I C037 C02K 116.5(13) . .
C03I C037 C03B 113.0(14) . .
F02J C1 S006 117.7(12) . .
F02J C1 F031 108.0(13) . .
F02J C1 F14 100.1(13) . .
F031 C1 S006 115.5(12) . .
F14 C1 S006 112.2(12) . .
F14 C1 F031 101.0(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru01 O00B 2.122(5) 2_666
Ru01 O00C 2.111(5) 2_666
Ru01 N00I 2.103(5) .
Ru01 C018 2.189(7) .
Ru01 C019 2.173(7) .
Ru01 C01E 2.135(8) .
Ru01 C01J 2.156(8) .
Ru01 C01U 2.181(7) .
Ru01 C029 2.180(7) .
Ru02 O008 2.131(4) .
Ru02 O00E 2.100(5) .
Ru02 N00L 2.096(5) .
Ru02 C022 2.149(7) .
Ru02 C026 2.166(7) .
Ru02 C02G 2.181(8) .
Ru02 C02H 2.143(8) .
Ru02 C02K 2.194(9) .
Ru02 C02L 2.184(8) .
Ru03 O009 2.111(4) 2_666
Ru03 O00D 2.136(5) 2_666
Ru03 N00J 2.098(5) .
Ru03 C01O 2.203(8) .
Ru03 C01R 2.187(7) .
Ru03 C01X 2.151(7) .
Ru03 C01Y 2.195(7) .
Ru03 C01Z 2.150(8) .
Ru03 C024 2.172(7) .
Ru04 O00A 2.106(4) .
Ru04 O00F 2.101(5) .
Ru04 N00N 2.105(6) .
Ru04 C025 2.177(8) .
Ru04 C028 2.176(9) .
Ru04 C02D 2.168(7) .
Ru04 C02E 2.158(7) .
Ru04 C02M 2.164(7) .
Ru04 C02O 2.155(8) .
S005 O00P 1.422(6) .
S005 O00R 1.422(6) .
S005 O010 1.438(6) .
S005 C02R 1.802(9) .
S006 O00S 1.432(6) .
S006 O013 1.474(7) .
S006 O02I 1.419(8) .
S006 C1 1.666(17) .
O008 C00X 1.236(8) .
O009 Ru03 2.111(4) 2_666
O009 C00T 1.235(8) .
O00A C00Q 1.248(8) .
O00B Ru01 2.122(5) 2_666
O00B C00V 1.241(8) .
O00C Ru01 2.111(5) 2_666
O00C C00Q 1.229(8) .
O00D Ru03 2.136(5) 2_666
O00D C00X 1.271(8) .
O00E C00T 1.283(8) .
O00F C00V 1.261(8) .
F00H C02R 1.312(10) .
N00I C016 1.364(8) .
N00I C01F 1.346(9) .
N00J C01I 1.354(9) .
N00J C01L 1.344(9) .
N00K C00W 1.387(8) .
N00K C00Y 1.378(8) .
N00K C015 1.458(9) .
N00L C01P 1.330(9) .
N00L C023 1.343(9) .
N00M C011 1.460(8) .
N00M C014 1.395(8) .
N00M C017 1.370(9) .
N00N C01H 1.344(9) .
N00N C01V 1.337(9) .
C00Q C00V 1.572(10) .
C00T C00X 1.527(10) .
C00U C014 1.384(9) .
C00U C01I 1.400(10) .
C00W C01G 1.378(9) .
C00W C021 1.416(10) .
C00Y C01Q 1.401(10) .
C00Y C01W 1.442(10) .
C00Z C012 1.498(9) .
C00Z C01D 1.391(9) .
C00Z C02A 1.403(10) .
C011 C01C 1.364(10) .
C011 C020 1.363(10) .
C012 C01A 1.386(10) .
C012 C01S 1.378(10) .
C014 C01M 1.415(10) .
C015 C01N 1.380(9) .
C015 C02C 1.377(10) .
C016 C01B 1.367(9) .
C017 C01B 1.398(10) .
C017 C01K 1.415(10) .
C018 C01J 1.396(10) .
C018 C01U 1.418(11) .
C018 C02F 1.511(11) .
C019 C01E 1.392(11) .
C019 C027 1.527(11) .
C019 C029 1.430(11) .
C01A C01C 1.386(10) .
C01D C01N 1.391(10) .
C01E C01J 1.414(11) .
C01F C01K 1.381(10) .
C01G C01P 1.360(9) .
C01H C01W 1.359(10) .
C01L C01M 1.374(10) .
C01O C01X 1.451(11) .
C01O C01Z 1.459(12) .
C01O C02P 1.444(12) .
C01Q C01V 1.355(10) .
C01R C01X 1.375(11) .
C01R C01Y 1.444(11) .
C01S C020 1.387(10) .
F01T C02R 1.340(11) .
C01U C029 1.381(12) .
C01Y C024 1.391(11) .
C01Y C02N 1.528(12) .
C01Z C024 1.425(12) .
C021 C023 1.360(10) .
C022 C02G 1.424(13) .
C022 C02L 1.398(13) .
C025 C028 1.428(12) .
C025 C02O 1.392(14) .
C026 C02H 1.371(13) .
C026 C02L 1.394(13) .
C027 C02U 1.494(12) .
C027 C02V 1.530(12) .
C028 C02E 1.403(12) .
C028 C02X 1.496(13) .
C02A C02C 1.392(11) .
F02B C02R 1.279(11) .
C02D C02E 1.412(12) .
C02D C02M 1.426(13) .
C02G C02K 1.427(13) .
C02H C02K 1.400(13) .
F02J C1 1.340(17) .
C02K C037 1.514(16) .
C02L C030 1.462(13) .
C02M C02O 1.397(13) .
C02M C02Y 1.533(14) .
C02N C02S 1.498(12) .
C02N C032 1.524(12) .
C02Y C03G 1.473(15) .
C02Y C03J 1.61(2) .
F031 C1 1.385(17) .
C037 C03B 1.515(18) .
C037 C03I 1.393(14) .
C1 F14 1.359(17) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139172822
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
1 -0.331 -0.164 -0.664 1601.8 295.4
