#------------------------------------------------------------------------------
#$Date: 2024-10-18 18:16:49 +0300 (Fri, 18 Oct 2024) $
#$Revision: 295543 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/76/7707670.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_7707670
loop_
_publ_author_name
'Kumari, Maya'
'Bera, Sudip Kumar'
'Lahiri, Goutam Kumar'
_publ_section_title
;
 Noninnocence of the deprotonated
 1,2-bis((1H-pyrrol-2-yl)methylene)hydrazine bridge in diruthenium
 frameworks - a function of co-ligands.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9891
_journal_page_last               9903
_journal_paper_doi               10.1039/d1dt01488a
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C30 H36 N4 O8 Ru2'
_chemical_formula_sum            'C30 H36 N4 O8 Ru2'
_chemical_formula_weight         781.78
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-04-11
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_audit_update_record
;
2021-04-26 deposited with the CCDC.	2021-06-14 downloaded from the CCDC.
;
_cell_angle_alpha                100.6410(10)
_cell_angle_beta                 91.2890(10)
_cell_angle_gamma                104.4110(10)
_cell_formula_units_Z            4
_cell_length_a                   9.6955(5)
_cell_length_b                   19.0317(9)
_cell_length_c                   19.4285(6)
_cell_measurement_reflns_used    6851
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      27.57
_cell_measurement_theta_min      2.17
_cell_volume                     3403.6(3)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.927
_diffrn_measured_fraction_theta_max 0.927
_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  0.0530
_diffrn_reflns_av_unetI/netI     0.0833
_diffrn_reflns_Laue_measured_fraction_full 0.927
_diffrn_reflns_Laue_measured_fraction_max 0.927
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20712
_diffrn_reflns_point_group_measured_fraction_full 0.927
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.176
_exptl_absorpt_coefficient_mu    0.937
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4623
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1393 before and 0.0568 after correction.
The Ratio of minimum to maximum transmission is 0.6200.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_description       block
_exptl_crystal_F_000             1582
_refine_diff_density_max         1.989
_refine_diff_density_min         -1.848
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     809
_refine_ls_number_reflns         11114
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0823
_refine_ls_R_factor_gt           0.0668
_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)+(0.1187P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1743
_refine_ls_wR_factor_ref         0.1872
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8646
_reflns_number_total             11114
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt01488a2.cif
_cod_data_source_block           1a
_cod_depositor_comments
;
Adding full bibliography for 7707670--7707674.cif.

2024-10-18
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C57 H72 N15 O12 Ru4'
_cod_original_formula_weight         1563.57
_cod_original_formula_moiety         '2(C30 H36 N4 O8 Ru2)'
_cod_original_formula_units_Z            2
_cod_database_code               7707670
_shelx_shelxl_version_number     2017/1
_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.
;
_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. Uiso/Uaniso restraints and constraints
Uanis(C4) \\sim Ueq, Uanis(C2) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.001
Uanis(C47) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
Uanis(C48) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C1(H1), C13(H13), C18(H18), C5(H5), C3(H3), C23(H23), C28(H28),
 C10(H10), C9(H9), C8(H8), C6(H6), C43(H43), C48(H48), C36(H36), C53(H53),
 C58(H58), C40(H40), C39(H39), C38(H38), C35(H35), C33(H33), C32(H32), C31(H31)
3.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C20(H20A,H20B,
 H20C), C25(H25A,H25B,H25C), C21(H21A,H21B,H21C), C26(H26A,H26B,H26C), C30(H30A,
 H30B,H30C), C45(H45A,H45B,H45C), C41(H41A,H41B,H41C), C50(H50A,H50B,H50C),
 C46(H46A,H46B,H46C), C51(H51A,H51B,H51C), C55(H55A,H55B,H55C), C60(H60A,H60B,
 H60C), C56(H56A,H56B,H56C)
;
_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
Ru1 Ru 0.40623(5) 0.78096(3) 0.48326(2) 0.02469(16) Uani 1 1 d . . . . .
Ru2 Ru 0.26226(6) 0.80953(3) 0.24725(3) 0.03936(18) Uani 1 1 d . . . . .
Ru3 Ru 0.72320(7) 0.76763(3) 0.91379(3) 0.03965(19) Uani 1 1 d . . . . .
Ru4 Ru 0.79954(5) 0.57455(3) 0.71625(3) 0.02920(16) Uani 1 1 d . . . . .
O1 O 0.5608(4) 0.7478(2) 0.4272(2) 0.0325(10) Uani 1 1 d . . . . .
O2 O 0.4984(4) 0.8870(2) 0.4805(2) 0.0286(9) Uani 1 1 d . . . . .
O3 O 0.3187(5) 0.6741(2) 0.4860(2) 0.0311(10) Uani 1 1 d . . . . .
O4 O 0.5294(5) 0.7966(2) 0.5721(2) 0.0320(10) Uani 1 1 d . . . . .
N2 N 0.2687(5) 0.7744(3) 0.3988(3) 0.0276(11) Uani 1 1 d . . . . .
N1 N 0.2459(6) 0.8146(3) 0.5319(3) 0.0310(12) Uani 1 1 d . . . . .
N3 N 0.2910(6) 0.7552(3) 0.3263(3) 0.0334(13) Uani 1 1 d . . . . .
O6 O 0.4622(6) 0.8718(3) 0.2667(3) 0.0495(13) Uani 1 1 d . . . . .
N6 N 0.7712(5) 0.7197(3) 0.8170(3) 0.0284(12) Uani 1 1 d . . . . .
N7 N 0.7068(5) 0.6498(3) 0.7758(3) 0.0277(11) Uani 1 1 d . . . . .
N8 N 0.5929(5) 0.5217(3) 0.6985(3) 0.0291(12) Uani 1 1 d . . . . .
O13 O 1.0092(5) 0.6316(3) 0.7360(3) 0.0442(12) Uani 1 1 d . . . . .
O14 O 0.7828(5) 0.6161(3) 0.6302(2) 0.0425(12) Uani 1 1 d . . . . .
O15 O 0.8669(5) 0.4945(3) 0.6543(3) 0.0469(13) Uani 1 1 d . . . . .
O16 O 0.8197(5) 0.5336(2) 0.8025(3) 0.0391(11) Uani 1 1 d . . . . .
C4 C 0.1377(7) 0.8196(4) 0.4865(3) 0.0317(14) Uani 1 1 d . U . . .
C2 C 0.0834(7) 0.8569(4) 0.5950(3) 0.0346(15) Uani 1 1 d . U . . .
H2 H 0.036208 0.873925 0.634496 0.041 Uiso 1 1 calc R . . . .
C1 C 0.2125(7) 0.8385(3) 0.5967(3) 0.0332(15) Uani 1 1 d . . . . .
H1 H 0.269609 0.842447 0.638259 0.040 Uiso 1 1 calc R . . . .
O5 O 0.1886(7) 0.8923(3) 0.3036(3) 0.0607(16) Uani 1 1 d . . . . .
O7 O 0.0611(5) 0.7463(4) 0.2300(3) 0.0604(16) Uani 1 1 d . . . . .
O8 O 0.2493(7) 0.8569(3) 0.1627(3) 0.0615(16) Uani 1 1 d . . . . .
N4 N 0.3426(6) 0.7293(3) 0.1959(3) 0.0374(13) Uani 1 1 d . . . . .
O9 O 0.5508(7) 0.6840(3) 0.9244(3) 0.0599(16) Uani 1 1 d . . . . .
O10 O 0.8539(7) 0.7208(3) 0.9582(3) 0.0637(17) Uani 1 1 d . . . . .
O12 O 0.5892(6) 0.8112(3) 0.8660(3) 0.0549(14) Uani 1 1 d . . . . .
O11 O 0.6970(7) 0.8210(3) 1.0117(3) 0.0672(18) Uani 1 1 d . . . . .
N5 N 0.8840(6) 0.8477(3) 0.8955(3) 0.0395(14) Uani 1 1 d . . . . .
C12 C 0.6717(7) 0.7906(4) 0.4103(3) 0.0317(14) Uani 1 1 d . . . . .
C11 C 0.7688(8) 0.7525(4) 0.3674(4) 0.050(2) Uani 1 1 d . . . . .
H11A H 0.809985 0.724219 0.395757 0.075 Uiso 1 1 calc GR . . . .
H11B H 0.845615 0.789553 0.352402 0.075 Uiso 1 1 calc GR . . . .
H11C H 0.714096 0.718880 0.325918 0.075 Uiso 1 1 calc GR . . . .
C13 C 0.7100(7) 0.8674(4) 0.4289(4) 0.0344(15) Uani 1 1 d . . . . .
H13 H 0.801772 0.892626 0.417837 0.041 Uiso 1 1 calc R . . . .
C14 C 0.6238(7) 0.9105(3) 0.4627(3) 0.0309(14) Uani 1 1 d . . . . .
C15 C 0.6796(8) 0.9934(4) 0.4780(4) 0.0463(18) Uani 1 1 d . . . . .
H15A H 0.622759 1.014835 0.449485 0.069 Uiso 1 1 calc GR . . . .
H15B H 0.779615 1.006736 0.466681 0.069 Uiso 1 1 calc GR . . . .
H15C H 0.672896 1.012534 0.527899 0.069 Uiso 1 1 calc GR . . . .
C17 C 0.3717(8) 0.6391(4) 0.5252(3) 0.0339(15) Uani 1 1 d . . . . .
C16 C 0.2955(9) 0.5583(4) 0.5151(4) 0.050(2) Uani 1 1 d . . . . .
H16A H 0.210812 0.552437 0.542293 0.075 Uiso 1 1 calc GR . . . .
H16B H 0.359678 0.531313 0.531349 0.075 Uiso 1 1 calc GR . . . .
H16C H 0.266403 0.538580 0.465263 0.075 Uiso 1 1 calc GR . . . .
C18 C 0.4838(8) 0.6697(4) 0.5767(4) 0.0422(17) Uani 1 1 d . . . . .
H18 H 0.517375 0.636067 0.598964 0.051 Uiso 1 1 calc R . . . .
C19 C 0.5509(8) 0.7437(4) 0.5985(3) 0.0376(16) Uani 1 1 d . . . . .
C20 C 0.6559(9) 0.7683(4) 0.6624(4) 0.056(2) Uani 1 1 d . . . . .
H20A H 0.739720 0.805442 0.653141 0.084 Uiso 1 1 calc GR . . . .
H20B H 0.685651 0.725559 0.672887 0.084 Uiso 1 1 calc GR . . . .
H20C H 0.610422 0.789754 0.702679 0.084 Uiso 1 1 calc GR . . . .
C5 C 0.1575(7) 0.7986(3) 0.4143(3) 0.0303(14) Uani 1 1 d . . . . .
H5 H 0.092045 0.802254 0.378766 0.036 Uiso 1 1 calc R . . . .
C3 C 0.0357(7) 0.8459(3) 0.5255(3) 0.0340(15) Uani 1 1 d . . . . .
H3 H -0.049488 0.854535 0.507814 0.041 Uiso 1 1 calc R . . . .
C24 C 0.4982(11) 0.9426(5) 0.2873(4) 0.060(2) Uani 1 1 d . . . . .
C25 C 0.6547(11) 0.9781(5) 0.2848(5) 0.076(3) Uani 1 1 d . . . . .
H25A H 0.706730 0.939672 0.275928 0.115 Uiso 1 1 calc GR . . . .
H25B H 0.691258 1.011382 0.329771 0.115 Uiso 1 1 calc GR . . . .
H25C H 0.668032 1.006422 0.247027 0.115 Uiso 1 1 calc GR . . . .
C23 C 0.4102(14) 0.9853(6) 0.3108(5) 0.075(3) Uani 1 1 d . . . . .
H23 H 0.451598 1.037086 0.323258 0.090 Uiso 1 1 calc R . . . .
C22 C 0.2672(16) 0.9612(6) 0.3185(5) 0.084(4) Uani 1 1 d . . . . .
C21 C 0.1736(18) 1.0125(7) 0.3477(7) 0.130(6) Uani 1 1 d . . . . .
H21A H 0.189346 1.054295 0.323348 0.196 Uiso 1 1 calc GR . . . .
H21B H 0.198754 1.031109 0.398067 0.196 Uiso 1 1 calc GR . . . .
H21C H 0.072849 0.984965 0.340318 0.196 Uiso 1 1 calc GR . . . .
C27 C -0.0293(10) 0.7548(8) 0.1853(5) 0.087(4) Uani 1 1 d . . . . .
C26 C -0.1746(10) 0.7085(11) 0.1816(5) 0.147(8) Uani 1 1 d . . . . .
H26A H -0.173554 0.662688 0.197500 0.221 Uiso 1 1 calc GR . . . .
H26B H -0.215809 0.696644 0.133048 0.221 Uiso 1 1 calc GR . . . .
H26C H -0.232337 0.735155 0.211834 0.221 Uiso 1 1 calc GR . . . .
C28 C 0.0025(13) 0.8044(9) 0.1381(6) 0.102(5) Uani 1 1 d . . . . .
H28 H -0.076109 0.807132 0.109498 0.122 Uiso 1 1 calc R . . . .
C29 C 0.1395(13) 0.8511(7) 0.1282(5) 0.080(3) Uani 1 1 d . . . . .
C30 C 0.1502(15) 0.8945(9) 0.0706(6) 0.121(5) Uani 1 1 d . . . . .
H30A H 0.215752 0.943528 0.086821 0.181 Uiso 1 1 calc GR . . . .
H30B H 0.055637 0.899988 0.057882 0.181 Uiso 1 1 calc GR . . . .
H30C H 0.186380 0.868370 0.029530 0.181 Uiso 1 1 calc GR . . . .
C10 C 0.3853(8) 0.7080(5) 0.1321(4) 0.049(2) Uani 1 1 d . . . . .
H10 H 0.373017 0.728823 0.092330 0.059 Uiso 1 1 calc R . . . .
C9 C 0.4508(8) 0.6505(5) 0.1329(4) 0.052(2) Uani 1 1 d . . . . .
H9 H 0.492161 0.626682 0.094464 0.063 Uiso 1 1 calc R . . . .
C8 C 0.4447(8) 0.6344(4) 0.1989(4) 0.0420(17) Uani 1 1 d . . . . .
H8 H 0.478594 0.597104 0.214865 0.050 Uiso 1 1 calc R . . . .
C7 C 0.3788(7) 0.6840(4) 0.2375(3) 0.0366(16) Uani 1 1 d . . . . .
C6 C 0.3485(7) 0.7001(3) 0.3093(3) 0.0317(14) Uani 1 1 d . . . . .
H6 H 0.368878 0.672497 0.342428 0.038 Uiso 1 1 calc R . . . .
C42 C 0.5569(12) 0.6247(5) 0.9437(5) 0.068(3) Uani 1 1 d . . . . .
C43 C 0.6758(14) 0.6127(6) 0.9698(6) 0.083(3) Uani 1 1 d . . . . .
H43 H 0.662924 0.567317 0.985527 0.099 Uiso 1 1 calc R . . . .
C44 C 0.8129(14) 0.6556(6) 0.9773(5) 0.073(3) Uani 1 1 d . . . . .
C45 C 0.9414(16) 0.6345(7) 1.0031(6) 0.119(5) Uani 1 1 d . . . . .
H45A H 0.910135 0.590890 1.024474 0.179 Uiso 1 1 calc GR . . . .
H45B H 0.999457 0.675691 1.038047 0.179 Uiso 1 1 calc GR . . . .
H45C H 0.998346 0.622998 0.963499 0.179 Uiso 1 1 calc GR . . . .
C41 C 0.4119(13) 0.5686(7) 0.9384(6) 0.102(4) Uani 1 1 d . . . . .
H41A H 0.372756 0.572118 0.984653 0.153 Uiso 1 1 calc GR . . . .
H41B H 0.423374 0.518579 0.922434 0.153 Uiso 1 1 calc GR . . . .
H41C H 0.346576 0.579154 0.904868 0.153 Uiso 1 1 calc GR . . . .
C49 C 0.5267(10) 0.8582(5) 0.8968(6) 0.075(3) Uani 1 1 d . . . . .
C50 C 0.4451(14) 0.8903(7) 0.8489(9) 0.133(6) Uani 1 1 d . . . . .
H50A H 0.502732 0.938993 0.843809 0.199 Uiso 1 1 calc GR . . . .
H50B H 0.355475 0.895277 0.869014 0.199 Uiso 1 1 calc GR . . . .
H50C H 0.424166 0.857280 0.802691 0.199 Uiso 1 1 calc GR . . . .
C48 C 0.5292(12) 0.8820(6) 0.9693(6) 0.083(3) Uani 1 1 d . U . . .
H48 H 0.472575 0.915229 0.984738 0.099 Uiso 1 1 calc R . . . .
C47 C 0.6035(11) 0.8630(6) 1.0210(5) 0.068(2) Uani 1 1 d . U . . .
C46 C 0.5996(15) 0.8922(7) 1.0994(6) 0.135(7) Uani 1 1 d . . . . .
H46A H 0.669085 0.875886 1.125745 0.202 Uiso 1 1 calc GR . . . .
H46B H 0.503711 0.873039 1.114068 0.202 Uiso 1 1 calc GR . . . .
H46C H 0.623435 0.946389 1.108608 0.202 Uiso 1 1 calc GR . . . .
C36 C 0.5682(7) 0.6271(3) 0.7772(3) 0.0317(14) Uani 1 1 d . . . . .
H36 H 0.514613 0.655720 0.804953 0.038 Uiso 1 1 calc R . . . .
C37 C 0.5026(7) 0.5568(4) 0.7346(3) 0.0333(15) Uani 1 1 d . . . . .
C52 C 1.0843(8) 0.6568(4) 0.6880(5) 0.056(2) Uani 1 1 d . . . . .
C51 C 1.2399(9) 0.6891(5) 0.7091(7) 0.087(4) Uani 1 1 d . . . . .
H51A H 1.280235 0.651748 0.724590 0.130 Uiso 1 1 calc GR . . . .
H51B H 1.252077 0.731870 0.747688 0.130 Uiso 1 1 calc GR . . . .
H51C H 1.289282 0.704853 0.668955 0.130 Uiso 1 1 calc GR . . . .
C53 C 1.0299(11) 0.6606(4) 0.6220(5) 0.060(3) Uani 1 1 d . . . . .
H53 H 1.098484 0.677256 0.590542 0.072 Uiso 1 1 calc R . . . .
C54 C 0.8902(10) 0.6434(4) 0.5972(4) 0.053(2) Uani 1 1 d . . . . .
C55 C 0.8504(12) 0.6602(5) 0.5269(4) 0.076(3) Uani 1 1 d . . . . .
H55A H 0.803986 0.613825 0.494530 0.113 Uiso 1 1 calc GR . . . .
H55B H 0.936866 0.685314 0.507201 0.113 Uiso 1 1 calc GR . . . .
H55C H 0.784761 0.692150 0.533667 0.113 Uiso 1 1 calc GR . . . .
C57 C 0.9289(7) 0.4523(4) 0.6779(5) 0.051(2) Uani 1 1 d . . . . .
C58 C 0.9431(8) 0.4462(4) 0.7471(5) 0.057(2) Uani 1 1 d . . . . .
H58 H 0.996584 0.413186 0.756936 0.068 Uiso 1 1 calc R . . . .
C59 C 0.8875(8) 0.4834(4) 0.8048(5) 0.051(2) Uani 1 1 d . . . . .
C60 C 0.9031(9) 0.4655(5) 0.8745(5) 0.065(3) Uani 1 1 d . . . . .
H60A H 1.000439 0.489204 0.895254 0.098 Uiso 1 1 calc GR . . . .
H60B H 0.884303 0.411803 0.870011 0.098 Uiso 1 1 calc GR . . . .
H60C H 0.834828 0.483727 0.904841 0.098 Uiso 1 1 calc GR . . . .
C56 C 0.9829(8) 0.4014(4) 0.6226(5) 0.070(3) Uani 1 1 d . . . . .
H56A H 0.904642 0.373730 0.587651 0.105 Uiso 1 1 calc GR . . . .
H56B H 1.019943 0.366753 0.644531 0.105 Uiso 1 1 calc GR . . . .
H56C H 1.059455 0.430595 0.599578 0.105 Uiso 1 1 calc GR . . . .
C40 C 0.5121(7) 0.4603(4) 0.6574(4) 0.0389(16) Uani 1 1 d . . . . .
H40 H 0.547428 0.425688 0.625686 0.047 Uiso 1 1 calc R . . . .
C39 C 0.3689(8) 0.4545(4) 0.6681(4) 0.0472(19) Uani 1 1 d . . . . .
H39 H 0.290775 0.415511 0.645402 0.057 Uiso 1 1 calc R . . . .
C38 C 0.3599(8) 0.5151(4) 0.7173(4) 0.0449(18) Uani 1 1 d . . . . .
H38 H 0.276177 0.526224 0.735655 0.054 Uiso 1 1 calc R . . . .
C35 C 0.8818(7) 0.7596(3) 0.7914(3) 0.0293(14) Uani 1 1 d . . . . .
H35 H 0.916602 0.741786 0.747981 0.035 Uiso 1 1 calc R . . . .
C34 C 0.9464(7) 0.8309(4) 0.8324(4) 0.0365(16) Uani 1 1 d . . . . .
C33 C 1.0513(9) 0.8910(4) 0.8228(5) 0.056(2) Uani 1 1 d . . . . .
H33 H 1.109194 0.894003 0.784124 0.067 Uiso 1 1 calc R . . . .
C32 C 1.0558(10) 0.9460(5) 0.8807(5) 0.071(3) Uani 1 1 d . . . . .
H32 H 1.118058 0.994448 0.889551 0.086 Uiso 1 1 calc R . . . .
C31 C 0.9520(10) 0.9173(5) 0.9237(5) 0.061(2) Uani 1 1 d . . . . .
H31 H 0.932443 0.943856 0.967237 0.073 Uiso 1 1 calc R . . . .
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'
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
O1 Ru1 N2 96.71(19) . . ?
O2 Ru1 O1 90.91(17) . . ?
O2 Ru1 O3 178.57(17) . . ?
O2 Ru1 O4 86.64(17) . . ?
O2 Ru1 N2 90.23(18) . . ?
O2 Ru1 N1 88.24(18) . . ?
O3 Ru1 O1 87.87(17) . . ?
O3 Ru1 N2 90.67(18) . . ?
O3 Ru1 N1 93.03(19) . . ?
O4 Ru1 O1 89.60(18) . . ?
O4 Ru1 O3 92.60(17) . . ?
O4 Ru1 N2 173.00(19) . . ?
O4 Ru1 N1 94.7(2) . . ?
N1 Ru1 O1 175.57(19) . . ?
N1 Ru1 N2 79.0(2) . . ?
O6 Ru2 N3 90.3(2) . . ?
O6 Ru2 O5 90.6(3) . . ?
O6 Ru2 O7 178.6(2) . . ?
O6 Ru2 O8 87.5(2) . . ?
O6 Ru2 N4 87.3(2) . . ?
O5 Ru2 N3 99.1(2) . . ?
O7 Ru2 N3 88.4(2) . . ?
O7 Ru2 O5 89.1(3) . . ?
O7 Ru2 O8 93.8(3) . . ?
O8 Ru2 N3 173.3(2) . . ?
O8 Ru2 O5 87.3(2) . . ?
N4 Ru2 N3 78.9(2) . . ?
N4 Ru2 O5 177.1(2) . . ?
N4 Ru2 O7 93.0(2) . . ?
N4 Ru2 O8 94.7(2) . . ?
O9 Ru3 N6 96.9(2) . . ?
O10 Ru3 N6 89.3(2) . . ?
O10 Ru3 O9 91.1(3) . . ?
O10 Ru3 O12 177.7(2) . . ?
O10 Ru3 O11 88.0(3) . . ?
O12 Ru3 N6 88.9(2) . . ?
O12 Ru3 O9 87.8(2) . . ?
O12 Ru3 O11 94.0(3) . . ?
O11 Ru3 N6 174.1(2) . . ?
O11 Ru3 O9 88.4(2) . . ?
N5 Ru3 N6 79.8(2) . . ?
N5 Ru3 O9 175.3(2) . . ?
N5 Ru3 O10 92.2(3) . . ?
N5 Ru3 O12 88.9(2) . . ?
N5 Ru3 O11 95.1(2) . . ?
N8 Ru4 N7 78.8(2) . . ?
N8 Ru4 O13 178.1(2) . . ?
N8 Ru4 O14 88.2(2) . . ?
N8 Ru4 O15 94.7(2) . . ?
N8 Ru4 O16 92.7(2) . . ?
O13 Ru4 N7 99.38(19) . . ?
O14 Ru4 N7 92.46(19) . . ?
O14 Ru4 O13 91.6(2) . . ?
O14 Ru4 O15 86.6(2) . . ?
O14 Ru4 O16 179.1(2) . . ?
O15 Ru4 N7 173.4(2) . . ?
O15 Ru4 O13 87.18(19) . . ?
O16 Ru4 N7 87.83(19) . . ?
O16 Ru4 O13 87.5(2) . . ?
O16 Ru4 O15 93.2(2) . . ?
C12 O1 Ru1 125.2(4) . . ?
C14 O2 Ru1 124.6(4) . . ?
C17 O3 Ru1 122.7(4) . . ?
C19 O4 Ru1 123.0(4) . . ?
N3 N2 Ru1 127.4(4) . . ?
C5 N2 Ru1 114.9(4) . . ?
C5 N2 N3 117.2(5) . . ?
C4 N1 Ru1 114.1(4) . . ?
C1 N1 Ru1 139.3(5) . . ?
C1 N1 C4 106.5(5) . . ?
N2 N3 Ru2 128.2(4) . . ?
C6 N3 Ru2 115.8(4) . . ?
C6 N3 N2 115.6(5) . . ?
C24 O6 Ru2 125.0(6) . . ?
N7 N6 Ru3 129.4(4) . . ?
C35 N6 Ru3 114.8(4) . . ?
C35 N6 N7 115.8(5) . . ?
N6 N7 Ru4 129.6(4) . . ?
C36 N7 Ru4 114.6(4) . . ?
C36 N7 N6 115.8(5) . . ?
C37 N8 Ru4 115.1(4) . . ?
C40 N8 Ru4 137.8(5) . . ?
C40 N8 C37 107.0(6) . . ?
C52 O13 Ru4 122.0(6) . . ?
C54 O14 Ru4 123.7(6) . . ?
C57 O15 Ru4 123.2(6) . . ?
C59 O16 Ru4 122.7(5) . . ?
N1 C4 C5 114.7(6) . . ?
N1 C4 C3 109.2(6) . . ?
C3 C4 C5 136.1(6) . . ?
C1 C2 H2 126.2 . . ?
C3 C2 H2 126.2 . . ?
C3 C2 C1 107.5(6) . . ?
N1 C1 C2 110.7(6) . . ?
N1 C1 H1 124.7 . . ?
C2 C1 H1 124.7 . . ?
C22 O5 Ru2 121.7(7) . . ?
C27 O7 Ru2 122.9(7) . . ?
C29 O8 Ru2 124.8(8) . . ?
C10 N4 Ru2 139.0(6) . . ?
C10 N4 C7 106.2(6) . . ?
C7 N4 Ru2 114.5(4) . . ?
C42 O9 Ru3 125.2(7) . . ?
C44 O10 Ru3 124.1(7) . . ?
C49 O12 Ru3 124.8(7) . . ?
C47 O11 Ru3 120.5(6) . . ?
C34 N5 Ru3 114.7(4) . . ?
C31 N5 Ru3 139.6(6) . . ?
C31 N5 C34 105.6(7) . . ?
O1 C12 C11 115.1(6) . . ?
O1 C12 C13 125.9(6) . . ?
C13 C12 C11 119.0(6) . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C12 C13 H13 117.4 . . ?
C12 C13 C14 125.2(6) . . ?
C14 C13 H13 117.4 . . ?
O2 C14 C13 126.5(6) . . ?
O2 C14 C15 114.7(6) . . ?
C13 C14 C15 118.8(6) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O3 C17 C16 113.9(6) . . ?
O3 C17 C18 126.2(6) . . ?
C18 C17 C16 119.8(6) . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C17 C18 H18 116.7 . . ?
C19 C18 C17 126.6(6) . . ?
C19 C18 H18 116.7 . . ?
O4 C19 C18 126.5(6) . . ?
O4 C19 C20 113.9(6) . . ?
C18 C19 C20 119.5(6) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N2 C5 C4 117.0(6) . . ?
N2 C5 H5 121.5 . . ?
C4 C5 H5 121.5 . . ?
C4 C3 H3 127.0 . . ?
C2 C3 C4 106.1(6) . . ?
C2 C3 H3 127.0 . . ?
O6 C24 C25 114.5(9) . . ?
O6 C24 C23 126.1(9) . . ?
C23 C24 C25 119.4(9) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C23 H23 116.8 . . ?
C24 C23 C22 126.4(10) . . ?
C22 C23 H23 116.8 . . ?
O5 C22 C23 126.7(9) . . ?
O5 C22 C21 109.4(12) . . ?
C23 C22 C21 123.9(12) . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O7 C27 C26 117.2(12) . . ?
O7 C27 C28 124.9(10) . . ?
C28 C27 C26 117.8(10) . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C27 C28 H28 116.1 . . ?
C27 C28 C29 127.8(9) . . ?
C29 C28 H28 116.1 . . ?
O8 C29 C28 124.4(10) . . ?
O8 C29 C30 116.9(12) . . ?
C28 C29 C30 118.7(11) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N4 C10 H10 125.1 . . ?
N4 C10 C9 109.8(7) . . ?
C9 C10 H10 125.1 . . ?
C10 C9 H9 126.0 . . ?
C8 C9 C10 107.9(7) . . ?
C8 C9 H9 126.0 . . ?
C9 C8 H8 127.1 . . ?
C9 C8 C7 105.8(7) . . ?
C7 C8 H8 127.1 . . ?
N4 C7 C8 110.3(6) . . ?
N4 C7 C6 115.2(6) . . ?
C8 C7 C6 134.4(7) . . ?
N3 C6 C7 115.6(6) . . ?
N3 C6 H6 122.2 . . ?
C7 C6 H6 122.2 . . ?
O9 C42 C43 124.2(10) . . ?
O9 C42 C41 113.4(10) . . ?
C43 C42 C41 122.3(9) . . ?
C42 C43 H43 115.0 . . ?
C42 C43 C44 130.1(9) . . ?
C44 C43 H43 115.0 . . ?
O10 C44 C43 124.6(9) . . ?
O10 C44 C45 109.6(11) . . ?
C43 C44 C45 125.7(10) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O12 C49 C50 115.2(10) . . ?
O12 C49 C48 125.7(10) . . ?
C48 C49 C50 119.1(10) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C48 H48 116.1 . . ?
C47 C48 C49 127.8(11) . . ?
C47 C48 H48 116.1 . . ?
O11 C47 C48 126.7(9) . . ?
O11 C47 C46 109.1(10) . . ?
C48 C47 C46 124.0(11) . . ?
C47 C46 H46A 109.5 . . ?
C47 C46 H46B 109.5 . . ?
C47 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N7 C36 H36 122.1 . . ?
N7 C36 C37 115.8(6) . . ?
C37 C36 H36 122.1 . . ?
N8 C37 C36 115.6(6) . . ?
N8 C37 C38 110.1(6) . . ?
C38 C37 C36 134.2(7) . . ?
O13 C52 C51 115.0(9) . . ?
O13 C52 C53 125.1(7) . . ?
C53 C52 C51 119.7(8) . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
C52 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C52 C53 H53 116.0 . . ?
C54 C53 C52 128.1(7) . . ?
C54 C53 H53 116.0 . . ?
O14 C54 C53 125.2(8) . . ?
O14 C54 C55 114.3(8) . . ?
C53 C54 C55 120.5(8) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O15 C57 C58 126.4(7) . . ?
O15 C57 C56 114.5(9) . . ?
C58 C57 C56 119.1(8) . . ?
C57 C58 H58 116.4 . . ?
C57 C58 C59 127.3(7) . . ?
C59 C58 H58 116.4 . . ?
O16 C59 C58 125.3(7) . . ?
O16 C59 C60 114.8(8) . . ?
C58 C59 C60 119.9(8) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C57 C56 H56A 109.5 . . ?
C57 C56 H56B 109.5 . . ?
C57 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N8 C40 H40 125.0 . . ?
N8 C40 C39 110.0(7) . . ?
C39 C40 H40 125.0 . . ?
C40 C39 H39 126.0 . . ?
C38 C39 C40 108.1(7) . . ?
C38 C39 H39 126.0 . . ?
C37 C38 H38 127.6 . . ?
C39 C38 C37 104.8(7) . . ?
C39 C38 H38 127.6 . . ?
N6 C35 H35 122.0 . . ?
N6 C35 C34 116.1(6) . . ?
C34 C35 H35 122.0 . . ?
N5 C34 C35 114.6(6) . . ?
C33 C34 N5 110.3(6) . . ?
C33 C34 C35 134.9(7) . . ?
C34 C33 H33 126.9 . . ?
C34 C33 C32 106.2(8) . . ?
C32 C33 H33 126.9 . . ?
C33 C32 H32 126.4 . . ?
C33 C32 C31 107.2(7) . . ?
C31 C32 H32 126.4 . . ?
N5 C31 C32 110.7(7) . . ?
N5 C31 H31 124.6 . . ?
C32 C31 H31 124.6 . . ?
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
Ru1 O1 2.030(4) . ?
Ru1 O2 2.004(4) . ?
Ru1 O3 2.010(4) . ?
Ru1 O4 2.009(4) . ?
Ru1 N2 2.056(5) . ?
Ru1 N1 2.014(5) . ?
Ru2 N3 2.054(6) . ?
Ru2 O6 1.991(5) . ?
Ru2 O5 2.037(6) . ?
Ru2 O7 2.005(5) . ?
Ru2 O8 2.029(5) . ?
Ru2 N4 2.000(6) . ?
Ru3 N6 2.050(5) . ?
Ru3 O9 2.045(6) . ?
Ru3 O10 1.986(6) . ?
Ru3 O12 2.002(6) . ?
Ru3 O11 2.038(5) . ?
Ru3 N5 1.980(6) . ?
Ru4 N7 2.067(5) . ?
Ru4 N8 1.995(5) . ?
Ru4 O13 2.043(5) . ?
Ru4 O14 1.996(5) . ?
Ru4 O15 2.012(5) . ?
Ru4 O16 1.999(5) . ?
O1 C12 1.267(8) . ?
O2 C14 1.267(7) . ?
O3 C17 1.275(8) . ?
O4 C19 1.269(8) . ?
N2 N3 1.423(7) . ?
N2 C5 1.296(8) . ?
N1 C4 1.388(8) . ?
N1 C1 1.333(8) . ?
N3 C6 1.300(8) . ?
O6 C24 1.287(9) . ?
N6 N7 1.405(7) . ?
N6 C35 1.316(8) . ?
N7 C36 1.308(8) . ?
N8 C37 1.360(8) . ?
N8 C40 1.338(8) . ?
O13 C52 1.285(10) . ?
O14 C54 1.285(9) . ?
O15 C57 1.256(10) . ?
O16 C59 1.295(9) . ?
C4 C5 1.417(9) . ?
C4 C3 1.395(9) . ?
C2 H2 0.9500 . ?
C2 C1 1.382(9) . ?
C2 C3 1.378(9) . ?
C1 H1 0.9500 . ?
O5 C22 1.318(13) . ?
O7 C27 1.278(11) . ?
O8 C29 1.216(11) . ?
N4 C10 1.339(9) . ?
N4 C7 1.384(9) . ?
O9 C42 1.268(10) . ?
O10 C44 1.327(11) . ?
O12 C49 1.270(10) . ?
O11 C47 1.345(11) . ?
N5 C34 1.399(9) . ?
N5 C31 1.330(10) . ?
C12 C11 1.503(9) . ?
C12 C13 1.390(9) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C13 H13 0.9500 . ?
C13 C14 1.404(9) . ?
C14 C15 1.505(9) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C17 C16 1.505(9) . ?
C17 C18 1.394(10) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C18 H18 0.9500 . ?
C18 C19 1.378(10) . ?
C19 C20 1.513(9) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C5 H5 0.9500 . ?
C3 H3 0.9500 . ?
C24 C25 1.505(13) . ?
C24 C23 1.350(14) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C23 H23 0.9500 . ?
C23 C22 1.369(15) . ?
C22 C21 1.536(15) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C27 C26 1.456(15) . ?
C27 C28 1.420(19) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C28 H28 0.9500 . ?
C28 C29 1.441(17) . ?
C29 C30 1.500(14) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C10 H10 0.9500 . ?
C10 C9 1.397(12) . ?
C9 H9 0.9500 . ?
C9 C8 1.371(11) . ?
C8 H8 0.9500 . ?
C8 C7 1.385(10) . ?
C7 C6 1.425(9) . ?
C6 H6 0.9500 . ?
C42 C43 1.335(15) . ?
C42 C41 1.527(14) . ?
C43 H43 0.9500 . ?
C43 C44 1.365(15) . ?
C44 C45 1.504(15) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C49 C50 1.511(16) . ?
C49 C48 1.394(14) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C48 H48 0.9500 . ?
C48 C47 1.375(14) . ?
C47 C46 1.527(13) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C36 H36 0.9500 . ?
C36 C37 1.422(9) . ?
C37 C38 1.411(10) . ?
C52 C51 1.496(12) . ?
C52 C53 1.397(13) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C53 H53 0.9500 . ?
C53 C54 1.366(13) . ?
C54 C55 1.521(12) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C57 C58 1.378(12) . ?
C57 C56 1.503(11) . ?
C58 H58 0.9500 . ?
C58 C59 1.404(12) . ?
C59 C60 1.470(11) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C40 H40 0.9500 . ?
C40 C39 1.388(10) . ?
C39 H39 0.9500 . ?
C39 C38 1.378(11) . ?
C38 H38 0.9500 . ?
C35 H35 0.9500 . ?
C35 C34 1.423(9) . ?
C34 C33 1.373(11) . ?
C33 H33 0.9500 . ?
C33 C32 1.380(12) . ?
C32 H32 0.9500 . ?
C32 C31 1.394(12) . ?
C31 H31 0.9500 . ?
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
Ru1 O1 C12 C11 -178.8(4) . . . . ?
Ru1 O1 C12 C13 2.3(9) . . . . ?
Ru1 O2 C14 C13 13.7(9) . . . . ?
Ru1 O2 C14 C15 -168.6(4) . . . . ?
Ru1 O3 C17 C16 -175.7(4) . . . . ?
Ru1 O3 C17 C18 8.1(9) . . . . ?
Ru1 O4 C19 C18 -7.9(10) . . . . ?
Ru1 O4 C19 C20 175.6(5) . . . . ?
Ru1 N2 N3 Ru2 -131.1(4) . . . . ?
Ru1 N2 N3 C6 42.3(7) . . . . ?
Ru1 N2 C5 C4 -5.8(7) . . . . ?
Ru1 N1 C4 C5 1.3(7) . . . . ?
Ru1 N1 C4 C3 -177.8(4) . . . . ?
Ru1 N1 C1 C2 177.1(5) . . . . ?
Ru2 N3 C6 C7 -2.0(7) . . . . ?
Ru2 O6 C24 C25 -168.7(5) . . . . ?
Ru2 O6 C24 C23 12.3(12) . . . . ?
Ru2 O5 C22 C23 -12.2(13) . . . . ?
Ru2 O5 C22 C21 168.6(7) . . . . ?
Ru2 O7 C27 C26 -175.7(8) . . . . ?
Ru2 O7 C27 C28 6.0(15) . . . . ?
Ru2 O8 C29 C28 -5.7(14) . . . . ?
Ru2 O8 C29 C30 175.9(7) . . . . ?
Ru2 N4 C10 C9 171.8(6) . . . . ?
Ru2 N4 C7 C8 -174.8(4) . . . . ?
Ru2 N4 C7 C6 2.1(7) . . . . ?
Ru3 N6 N7 Ru4 -139.3(4) . . . . ?
Ru3 N6 N7 C36 37.5(7) . . . . ?
Ru3 N6 C35 C34 -3.2(7) . . . . ?
Ru3 O9 C42 C43 10.2(13) . . . . ?
Ru3 O9 C42 C41 -173.2(6) . . . . ?
Ru3 O10 C44 C43 -1.0(13) . . . . ?
Ru3 O10 C44 C45 175.0(7) . . . . ?
Ru3 O12 C49 C50 172.7(8) . . . . ?
Ru3 O12 C49 C48 -6.7(15) . . . . ?
Ru3 O11 C47 C48 -7.6(14) . . . . ?
Ru3 O11 C47 C46 176.6(6) . . . . ?
Ru3 N5 C34 C35 1.2(7) . . . . ?
Ru3 N5 C34 C33 176.9(5) . . . . ?
Ru3 N5 C31 C32 -175.9(7) . . . . ?
Ru4 N7 C36 C37 -3.7(7) . . . . ?
Ru4 N8 C37 C36 2.4(7) . . . . ?
Ru4 N8 C37 C38 179.3(4) . . . . ?
Ru4 N8 C40 C39 -178.0(5) . . . . ?
Ru4 O13 C52 C51 -172.9(5) . . . . ?
Ru4 O13 C52 C53 12.0(10) . . . . ?
Ru4 O14 C54 C53 -12.8(10) . . . . ?
Ru4 O14 C54 C55 170.6(5) . . . . ?
Ru4 O15 C57 C58 9.7(10) . . . . ?
Ru4 O15 C57 C56 -174.3(5) . . . . ?
Ru4 O16 C59 C58 -6.4(10) . . . . ?
Ru4 O16 C59 C60 174.3(5) . . . . ?
O1 C12 C13 C14 -7.8(11) . . . . ?
O3 C17 C18 C19 5.2(12) . . . . ?
N2 N3 C6 C7 -176.3(5) . . . . ?
N1 C4 C5 N2 3.1(8) . . . . ?
N1 C4 C3 C2 0.1(7) . . . . ?
N3 N2 C5 C4 -178.3(5) . . . . ?
O6 C24 C23 C22 1.4(16) . . . . ?
N6 N7 C36 C37 179.0(5) . . . . ?
N6 C35 C34 N5 1.4(9) . . . . ?
N6 C35 C34 C33 -172.9(8) . . . . ?
N7 N6 C35 C34 179.2(5) . . . . ?
N7 C36 C37 N8 0.9(9) . . . . ?
N7 C36 C37 C38 -175.0(7) . . . . ?
N8 C37 C38 C39 -1.5(8) . . . . ?
N8 C40 C39 C38 0.5(9) . . . . ?
O13 C52 C53 C54 4.3(13) . . . . ?
O15 C57 C58 C59 2.5(13) . . . . ?
C4 N1 C1 C2 1.8(7) . . . . ?
C1 N1 C4 C5 177.9(6) . . . . ?
C1 N1 C4 C3 -1.1(7) . . . . ?
C1 C2 C3 C4 1.0(7) . . . . ?
O7 C27 C28 C29 3(2) . . . . ?
N4 C10 C9 C8 1.7(9) . . . . ?
N4 C7 C6 N3 -0.1(8) . . . . ?
O9 C42 C43 C44 -4.9(19) . . . . ?
O12 C49 C48 C47 3.6(19) . . . . ?
N5 C34 C33 C32 0.4(10) . . . . ?
C12 C13 C14 O2 -1.1(11) . . . . ?
C12 C13 C14 C15 -178.8(6) . . . . ?
C11 C12 C13 C14 173.4(7) . . . . ?
C17 C18 C19 O4 -5.4(13) . . . . ?
C17 C18 C19 C20 170.9(7) . . . . ?
C16 C17 C18 C19 -170.7(7) . . . . ?
C5 N2 N3 Ru2 40.4(7) . . . . ?
C5 N2 N3 C6 -146.2(6) . . . . ?
C5 C4 C3 C2 -178.7(8) . . . . ?
C3 C4 C5 N2 -178.2(7) . . . . ?
C3 C2 C1 N1 -1.8(8) . . . . ?
C24 C23 C22 O5 -1.0(17) . . . . ?
C24 C23 C22 C21 178.2(10) . . . . ?
C25 C24 C23 C22 -177.6(9) . . . . ?
C27 C28 C29 O8 -3.6(19) . . . . ?
C27 C28 C29 C30 174.7(12) . . . . ?
C26 C27 C28 C29 -174.9(12) . . . . ?
C10 N4 C7 C8 0.1(8) . . . . ?
C10 N4 C7 C6 177.0(6) . . . . ?
C10 C9 C8 C7 -1.5(8) . . . . ?
C9 C8 C7 N4 0.9(8) . . . . ?
C9 C8 C7 C6 -175.2(7) . . . . ?
C8 C7 C6 N3 175.9(7) . . . . ?
C7 N4 C10 C9 -1.1(8) . . . . ?
C42 C43 C44 O10 -0.4(19) . . . . ?
C42 C43 C44 C45 -175.7(12) . . . . ?
C41 C42 C43 C44 178.8(10) . . . . ?
C49 C48 C47 O11 4.6(19) . . . . ?
C49 C48 C47 C46 179.9(11) . . . . ?
C50 C49 C48 C47 -175.8(11) . . . . ?
C36 C37 C38 C39 174.6(7) . . . . ?
C37 N8 C40 C39 -1.5(8) . . . . ?
C52 C53 C54 O14 -4.1(13) . . . . ?
C52 C53 C54 C55 172.3(8) . . . . ?
C51 C52 C53 C54 -170.6(8) . . . . ?
C57 C58 C59 O16 -4.4(13) . . . . ?
C57 C58 C59 C60 174.9(7) . . . . ?
C56 C57 C58 C59 -173.3(7) . . . . ?
C40 N8 C37 C36 -175.0(6) . . . . ?
C40 N8 C37 C38 1.9(8) . . . . ?
C40 C39 C38 C37 0.6(8) . . . . ?
C35 N6 N7 Ru4 37.8(7) . . . . ?
C35 N6 N7 C36 -145.3(6) . . . . ?
C35 C34 C33 C32 174.9(8) . . . . ?
C34 N5 C31 C32 0.2(10) . . . . ?
C34 C33 C32 C31 -0.3(11) . . . . ?
C33 C32 C31 N5 0.0(12) . . . . ?
C31 N5 C34 C35 -176.1(7) . . . . ?
C31 N5 C34 C33 -0.4(9) . . . . ?
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 0.072 -0.013 0.223 41.5 1.5 ?
2 0.000 0.000 0.500 14.5 0.6 ?
3 -0.072 0.013 0.777 41.5 1.5 ?
4 -0.209 0.287 0.092 64.3 10.2 ?
5 0.209 0.713 0.908 64.3 11.0 ?
6 0.204 0.463 0.833 7.2 0.1 ?
7 0.796 0.537 0.167 7.2 0.0 ?
