#------------------------------------------------------------------------------
#$Date: 2023-03-16 01:59:31 +0200 (Thu, 16 Mar 2023) $
#$Revision: 281899 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/26/7712636.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_7712636
loop_
_publ_author_name
'Volostnykh, Marina V.'
'Kirakosyan, Gayane'
'Sinelshchikova, Anna A.'
'Loboda, Polina'
'Dorovatovskii, Pavel'
'Maxim, Mihailov'
'Tsivadze, Aslan Yu'
'Sokolov, Maksim Nailyevich'
'Gorbunova, Yulia G.'
_publ_section_title
;
 Supramolecular Hybrids Based on Ru(II) Porphyrin and Octahedral Mo(II)
 Iodide Cluster
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00251A
_journal_year                    2023
_chemical_formula_moiety         'C246 H168 I8 Mo6 N30 O18 Ru6'
_chemical_formula_sum            'C246 H168 I8 Mo6 N30 O18 Ru6'
_chemical_formula_weight         6029.35
_chemical_name_common            CP6
_chemical_properties_physical    Photo-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-02-21
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-02-27 deposited with the CCDC.	2023-03-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.56(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   27.408(6)
_cell_length_b                   27.031(5)
_cell_length_c                   22.388(5)
_cell_measurement_reflns_used    21286
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      3.3
_cell_volume                     15724(6)
_computing_cell_refinement       'iMosflm (Battye et al., 2011)'
_computing_data_collection       'Marccd (Doyle, 2011)'
_computing_data_reduction        iMosflm
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rayonix SX165 CCD'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.745
_diffrn_reflns_av_R_equivalents  0.0639
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            86647
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        26.551
_diffrn_reflns_theta_max         26.666
_diffrn_reflns_theta_min         2.012
_exptl_absorpt_coefficient_mu    1.519
_exptl_absorpt_correction_T_max  0.955
_exptl_absorpt_correction_T_min  0.859
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Scala (Evans, 2006)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_description       prism
_exptl_crystal_F_000             5876
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetone, heptane'
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.202
_refine_diff_density_min         -0.781
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     712
_refine_ls_number_reflns         14683
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1074
_refine_ls_R_factor_gt           0.0618
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1045P)²+17.6169P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1813
_refine_ls_wR_factor_ref         0.2134
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7215
_reflns_number_total             14683
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00251a2.cif
_cod_data_source_block           mv716
_cod_original_cell_volume        15723(6)
_cod_database_code               7712636
_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   0.956
_shelx_estimated_absorpt_t_min   0.863
_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. Rigid bond restraints
 O4, C7
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C56, C57
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C58, C59
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C38, C37
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C41) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C57) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
4. Others
 Fixed Sof: O4(0.5)
5.a Me refined with riding coordinates:
 C57(H57A,H57B,H57C), C22(H22A,H22B,H22C), C39(H39A,H39B,H39C)
5.b Aromatic/amide H refined with riding coordinates:
 C47(H47), C64(H64), C26(H26), C36(H36), C37(H37), C40(H40), C41(H41),
 C10(H10), C61(H61), C6(H6), C9(H9), C4(H4), C27(H27), C43(H43), C29(H29),
 C62(H62), C5(H5), C46(H46), C44(H44), C23(H23), C50(H50), C3(H3), C32(H32),
 C12(H12), C20(H20), C49(H49), C19(H19), C31(H31), C11(H11), C24(H24), C15(H15),
  C14(H14), C59(H59), C58(H58), C55(H55), C54(H54)
5.c Fitted hexagon refined as free rotating group:
 C35(C36,C37,C38,C40,C41), C53(C59,C58,C56,C55,C54)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 788 electrons were 
found in a volume of 788Å³ in 1 void per Asymmetric Unit. 
This is consistent with the presence of 
0.5[C16H36N+], 0.5[CHCl3] per Asymmetric Unit 
which account for 6304 electrons per unit cell.
;
_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'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
I2 I 0.44547(3) 0.500000 0.61532(3) 0.1228(3) Uani 1 2 d S T P . .
I3 I 0.40561(3) 0.500000 0.35648(3) 0.1216(3) Uani 1 2 d S T P . .
I1 I 0.42488(2) 0.60272(3) 0.48794(3) 0.1325(3) Uani 1 1 d . . . . .
Mo2 Mo 0.42855(3) 0.500000 0.48752(4) 0.1082(4) Uani 1 2 d S T P . .
Ru1 Ru 0.65667(3) 0.79957(4) 0.82557(3) 0.1215(3) Uani 1 1 d . . . . .
Mo1 Mo 0.50947(2) 0.54887(3) 0.56208(3) 0.1072(3) Uani 1 1 d . . . . .
Ru2 Ru 0.07854(3) 0.500000 0.33137(5) 0.1619(7) Uani 1 2 d S T P . .
O3 O 0.3485(3) 0.500000 0.4685(3) 0.138(4) Uani 1 2 d S T P . .
O6 O -0.0334(3) 0.500000 0.2551(5) 0.181(5) Uani 1 2 d S T P . .
N8 N 0.0958(3) 0.5515(6) 0.2768(4) 0.185(5) Uani 1 1 d . . . . .
O1 O 0.5229(2) 0.6073(3) 0.6285(3) 0.134(2) Uani 1 1 d . . . . .
C47 C 0.0517(4) 0.500000 0.4690(8) 0.202(13) Uani 1 2 d S T P . .
H47 H 0.043890 0.500001 0.507395 0.242 Uiso 1 2 calc R U P . .
O5 O 0.7245(3) 0.8808(4) 0.8947(4) 0.180(4) Uani 1 1 d . . . . .
N5 N 0.5965(3) 0.8208(3) 0.8565(3) 0.119(2) Uani 1 1 d . . . . .
O2 O 0.5181(4) 0.5765(4) 0.7192(4) 0.207(4) Uani 1 1 d . . . . .
N6 N 0.6802(3) 0.7527(3) 0.9006(3) 0.123(2) Uani 1 1 d . . . . .
N1 N 0.6086(3) 0.7388(3) 0.7763(3) 0.127(3) Uani 1 1 d . . . . .
C30 C 0.5586(3) 0.8547(5) 0.8260(5) 0.139(4) Uani 1 1 d . . . . .
N2 N 0.1595(3) 0.500000 0.3866(5) 0.149(5) Uani 1 2 d S T P . .
N7 N 0.0689(3) 0.5569(6) 0.3907(4) 0.170(5) Uani 1 1 d . . . . .
N4 N 0.6277(3) 0.8406(4) 0.7454(3) 0.138(3) Uani 1 1 d . . . . .
C2 C 0.5553(4) 0.6538(5) 0.7170(4) 0.139(4) Uani 1 1 d . . . . .
N3 N 0.7135(3) 0.7736(4) 0.7918(4) 0.152(3) Uani 1 1 d . . . . .
C8 C 0.2634(4) 0.500000 0.4583(6) 0.138(5) Uani 1 2 d S T P . .
C64 C 0.1112(6) 0.500000 0.1961(8) 0.159(8) Uani 1 2 d S T P . .
H64 H 0.120460 0.500001 0.158594 0.190 Uiso 1 2 calc R U P . .
C00Q C 0.6978(4) 0.8485(5) 0.8681(5) 0.138(4) Uani 1 1 d . . . . .
C26 C 0.6162(5) 0.8799(6) 0.6479(6) 0.196(6) Uani 1 1 d . . . . .
H26 H 0.622395 0.891128 0.610776 0.235 Uiso 1 1 calc R U . . .
C35 C 0.6002(3) 0.7601(4) 1.0104(3) 0.140(4) Uani 1 1 d G . . . .
C36 C 0.6004(4) 0.7982(3) 1.0522(4) 0.203(7) Uani 1 1 d G . . . .
H36 H 0.612316 0.830125 1.045780 0.244 Uiso 1 1 calc R U . . .
C37 C 0.5833(4) 0.7895(4) 1.1034(4) 0.196(6) Uani 1 1 d G U . . .
H37 H 0.583442 0.815524 1.131948 0.235 Uiso 1 1 calc R U . . .
C38 C 0.5659(4) 0.7427(5) 1.1128(4) 0.186(6) Uani 1 1 d G U . . .
C40 C 0.5657(5) 0.7047(4) 1.0710(6) 0.294(12) Uani 1 1 d G . . . .
H40 H 0.553807 0.672694 1.077363 0.353 Uiso 1 1 calc R U . . .
C41 C 0.5828(5) 0.7133(3) 1.0198(5) 0.280(12) Uani 1 1 d G U . . .
H41 H 0.582681 0.687294 0.991195 0.336 Uiso 1 1 calc R U . . .
C10 C 0.1959(4) 0.500000 0.3601(5) 0.138(6) Uani 1 2 d S T P . .
H10 H 0.186344 0.500000 0.315385 0.165 Uiso 1 2 calc R U P . .
C61 C 0.1124(4) 0.6303(6) 0.2377(5) 0.156(5) Uani 1 1 d . . . . .
H61 H 0.119009 0.664639 0.235016 0.187 Uiso 1 1 calc R U . . .
C1 C 0.5273(5) 0.6096(5) 0.6829(7) 0.161(5) Uani 1 1 d . . . . .
C6 C 0.5781(4) 0.6842(5) 0.6850(5) 0.140(4) Uani 1 1 d . . . . .
H6 H 0.575125 0.677528 0.642326 0.168 Uiso 1 1 calc R U . . .
C9 C 0.2476(4) 0.500000 0.3947(6) 0.137(5) Uani 1 2 d S T P . .
H9 H 0.272523 0.500000 0.373310 0.164 Uiso 1 2 calc R U P . .
C25 C 0.6488(4) 0.8447(6) 0.6953(5) 0.162(5) Uani 1 1 d . . . . .
C17 C 0.6919(4) 0.8213(6) 0.6920(5) 0.164(5) Uani 1 1 d . . . . .
C45 C 0.7213(4) 0.7207(4) 0.9125(4) 0.128(3) Uani 1 1 d . . . . .
C63 C 0.1053(4) 0.5447(7) 0.2204(5) 0.149(5) Uani 1 1 d . . . . .
C4 C 0.5846(4) 0.7080(5) 0.8058(5) 0.152(4) Uani 1 1 d . . . . .
H4 H 0.586078 0.716120 0.847667 0.182 Uiso 1 1 calc R U . . .
C27 C 0.5763(5) 0.8929(6) 0.6675(6) 0.191(6) Uani 1 1 d . . . . .
H27 H 0.548622 0.913881 0.645680 0.230 Uiso 1 1 calc R U . . .
C34 C 0.6172(4) 0.7727(4) 0.9555(4) 0.114(3) Uani 1 1 d . . . . .
C43 C 0.6884(5) 0.7103(4) 0.9925(5) 0.136(3) Uani 1 1 d . . . . .
H43 H 0.681680 0.698724 1.029164 0.164 Uiso 1 1 calc R U . . .
C29 C 0.5519(4) 0.8726(5) 0.7662(6) 0.164(5) Uani 1 1 d . . . . .
H29 H 0.520909 0.890480 0.747852 0.197 Uiso 1 1 calc R U . . .
C42 C 0.6599(4) 0.7486(4) 0.9495(4) 0.112(3) Uani 1 1 d . . . . .
C48 C 0.0564(3) 0.5511(8) 0.4454(6) 0.190(8) Uani 1 1 d . . . . .
C62 C 0.1152(4) 0.5931(7) 0.1958(5) 0.163(5) Uani 1 1 d . . . . .
H62 H 0.122472 0.598126 0.157408 0.195 Uiso 1 1 calc R U . . .
C52 C 0.0894(3) 0.6312(7) 0.3390(5) 0.164(6) Uani 1 1 d . . . . .
C5 C 0.6060(4) 0.7256(5) 0.7163(4) 0.145(4) Uani 1 1 d . . . . .
H5 H 0.623926 0.745155 0.694855 0.174 Uiso 1 1 calc R U . . .
C46 C 0.7529(4) 0.7146(5) 0.8768(5) 0.165(5) Uani 1 1 d . . . . .
H46 H 0.780162 0.691529 0.891955 0.198 Uiso 1 1 calc R U . . .
C44 C 0.7276(5) 0.6937(5) 0.9696(5) 0.156(4) Uani 1 1 d . . . . .
H44 H 0.753088 0.669541 0.988126 0.187 Uiso 1 1 calc R U . . .
C33 C 0.5876(4) 0.8075(4) 0.9110(5) 0.126(3) Uani 1 1 d . . . . .
C16 C 0.7225(4) 0.7870(6) 0.7358(6) 0.168(5) Uani 1 1 d . . . . .
C23 C 0.7105(7) 0.8111(10) 0.5341(8) 0.304(14) Uani 1 1 d . . . . .
H23 H 0.700814 0.788627 0.499759 0.365 Uiso 1 1 calc R U . . .
C50 C 0.0665(4) 0.6294(7) 0.4397(5) 0.183(7) Uani 1 1 d . . . . .
H50 H 0.067979 0.664032 0.447213 0.219 Uiso 1 1 calc R U . . .
C18 C 0.7094(4) 0.8329(7) 0.6346(6) 0.177(6) Uani 1 1 d . . . . .
C13 C 0.7495(5) 0.7386(7) 0.8206(6) 0.179(6) Uani 1 1 d . . . . .
C3 C 0.5582(5) 0.6655(5) 0.7793(5) 0.155(4) Uani 1 1 d . . . . .
H3 H 0.542585 0.644945 0.802460 0.186 Uiso 1 1 calc R U . . .
C32 C 0.5414(4) 0.8323(5) 0.9139(5) 0.144(4) Uani 1 1 d . . . . .
H32 H 0.526337 0.829454 0.946581 0.173 Uiso 1 1 calc R U . . .
C01R C 0.0105(5) 0.500000 0.2835(7) 0.156(6) Uani 1 2 d S T P . .
C12 C 0.2249(5) 0.500000 0.4875(6) 0.200(10) Uani 1 2 d S T P . .
H12 H 0.233509 0.500000 0.532063 0.240 Uiso 1 2 calc R U P . .
C21 C 0.7394(6) 0.8503(9) 0.5284(7) 0.215(8) Uani 1 1 d . . . . .
C20 C 0.7543(5) 0.8827(7) 0.5791(7) 0.192(6) Uani 1 1 d . . . . .
H20 H 0.774424 0.911164 0.577966 0.231 Uiso 1 1 calc R U . . .
C28 C 0.5832(4) 0.8686(5) 0.7293(5) 0.157(5) Uani 1 1 d . . . . .
C49 C 0.0563(4) 0.5970(8) 0.4779(6) 0.199(8) Uani 1 1 d . . . . .
H49 H 0.050373 0.602493 0.516929 0.238 Uiso 1 1 calc R U . . .
C57 C 0.1034(7) 0.8445(8) 0.3562(8) 0.253(10) Uani 1 1 d . U . . .
H57A H 0.139106 0.856007 0.366935 0.380 Uiso 1 1 calc R U . . .
H57B H 0.083323 0.857693 0.314955 0.380 Uiso 1 1 calc R U . . .
H57C H 0.088624 0.856138 0.388212 0.380 Uiso 1 1 calc R U . . .
C19 C 0.7387(4) 0.8723(6) 0.6333(6) 0.183(6) Uani 1 1 d . . . . .
H19 H 0.749365 0.893713 0.668800 0.220 Uiso 1 1 calc R U . . .
C31 C 0.5239(4) 0.8602(5) 0.8614(6) 0.154(4) Uani 1 1 d . . . . .
H31 H 0.493700 0.880047 0.849963 0.185 Uiso 1 1 calc R U . . .
C11 C 0.1736(4) 0.500000 0.4488(6) 0.157(7) Uani 1 2 d S T P . .
H11 H 0.147417 0.500000 0.468267 0.189 Uiso 1 2 calc R U P . .
C22 C 0.7601(7) 0.8518(10) 0.4692(7) 0.326(14) Uani 1 1 d . . . . .
H22A H 0.780250 0.881959 0.470854 0.489 Uiso 1 1 calc R U . . .
H22B H 0.781790 0.822782 0.470232 0.489 Uiso 1 1 calc R U . . .
H22C H 0.730792 0.851457 0.430157 0.489 Uiso 1 1 calc R U . . .
C7 C 0.3193(5) 0.500000 0.4982(7) 0.182(8) Uani 1 2 d S TU P . .
C39 C 0.5458(7) 0.7283(8) 1.1696(7) 0.270(10) Uani 1 1 d . . . . .
H39A H 0.535673 0.693397 1.166060 0.405 Uiso 1 1 calc R U . . .
H39B H 0.573220 0.733782 1.209562 0.405 Uiso 1 1 calc R U . . .
H39C H 0.515989 0.748909 1.168163 0.405 Uiso 1 1 calc R U . . .
C60 C 0.0969(4) 0.6049(8) 0.2869(5) 0.170(6) Uani 1 1 d . . . . .
C51 C 0.0753(5) 0.6076(8) 0.3856(6) 0.182(8) Uani 1 1 d . . . . .
C24 C 0.6939(6) 0.8004(8) 0.5840(6) 0.252(10) Uani 1 1 d . . . . .
H24 H 0.672978 0.772400 0.584087 0.303 Uiso 1 1 calc R U . . .
C15 C 0.7683(5) 0.7597(8) 0.7323(7) 0.220(8) Uani 1 1 d . . . . .
H15 H 0.783078 0.761443 0.699335 0.264 Uiso 1 1 calc R U . . .
C14 C 0.7848(6) 0.7324(7) 0.7841(7) 0.218(7) Uani 1 1 d . . . . .
H14 H 0.814662 0.712092 0.795604 0.262 Uiso 1 1 calc R U . . .
C53 C 0.0936(4) 0.6856(5) 0.3423(4) 0.176(6) Uani 1 1 d G . . . .
C59 C 0.1416(3) 0.7079(6) 0.3569(4) 0.208(8) Uani 1 1 d G U . . .
H59 H 0.171516 0.688243 0.362893 0.249 Uiso 1 1 calc R U . . .
C58 C 0.1460(4) 0.7591(6) 0.3628(4) 0.229(9) Uani 1 1 d G U . . .
H58 H 0.178834 0.774326 0.372822 0.275 Uiso 1 1 calc R U . . .
C56 C 0.1023(6) 0.7879(5) 0.3541(5) 0.205(7) Uani 1 1 d G U . . .
C55 C 0.0542(4) 0.7656(6) 0.3395(4) 0.217(8) Uani 1 1 d G . . . .
H55 H 0.024307 0.785284 0.333509 0.260 Uiso 1 1 calc R U . . .
C54 C 0.0498(2) 0.7145(6) 0.3336(4) 0.228(10) Uani 1 1 d G . . . .
H54 H 0.016989 0.699201 0.323580 0.273 Uiso 1 1 calc R U . . .
O4 O 0.3297(4) 0.4660(7) 0.5500(6) 0.179(7) Uani 0.5 1 d . U P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0026 0.0018 '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'
I I -0.6530 1.9740 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.5899 0.7499 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0049 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0092 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2736 0.9117 '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
Mo2 I2 Mo1 57.91(3) . . ?
Mo2 I2 Mo1 57.92(3) . 6_565 ?
Mo1 I2 Mo1 57.37(4) . 6_565 ?
Mo1 I3 Mo2 56.81(3) 2_656 . ?
Mo1 I3 Mo2 56.81(3) 5_666 . ?
Mo1 I3 Mo1 56.53(4) 2_656 5_666 ?
Mo2 I1 Mo1 56.80(3) . 2_656 ?
Mo2 I1 Mo1 57.12(3) . . ?
Mo1 I1 Mo1 56.70(3) . 2_656 ?
I2 Mo2 I3 176.91(4) . . ?
I2 Mo2 I1 89.47(2) . . ?
I2 Mo2 I1 89.47(2) . 6_565 ?
I1 Mo2 I3 90.42(2) . . ?
I1 Mo2 I3 90.42(2) 6_565 . ?
I1 Mo2 I1 175.71(4) . 6_565 ?
Mo1 Mo2 I2 121.09(4) 2_656 . ?
Mo1 Mo2 I2 61.10(3) . . ?
Mo1 Mo2 I2 121.09(4) 5_666 . ?
Mo1 Mo2 I2 61.10(3) 6_565 . ?
Mo1 Mo2 I3 61.45(3) 5_666 . ?
Mo1 Mo2 I3 61.45(3) 2_656 . ?
Mo1 Mo2 I3 121.43(4) 6_565 . ?
Mo1 Mo2 I3 121.43(4) . . ?
Mo1 Mo2 I1 62.18(3) 5_666 6_565 ?
Mo1 Mo2 I1 121.78(3) 5_666 . ?
Mo1 Mo2 I1 62.18(2) 2_656 . ?
Mo1 Mo2 I1 121.15(4) . 6_565 ?
Mo1 Mo2 I1 61.71(3) 6_565 6_565 ?
Mo1 Mo2 I1 61.71(3) . . ?
Mo1 Mo2 I1 121.79(3) 2_656 6_565 ?
Mo1 Mo2 I1 121.15(4) 6_565 . ?
Mo1 Mo2 Mo1 59.99(3) 5_666 6_565 ?
Mo1 Mo2 Mo1 59.99(3) 2_656 . ?
Mo1 Mo2 Mo1 89.59(4) 5_666 . ?
Mo1 Mo2 Mo1 59.47(5) . 6_565 ?
Mo1 Mo2 Mo1 59.61(4) 2_656 5_666 ?
Mo1 Mo2 Mo1 89.59(4) 2_656 6_565 ?
O3 Mo2 I2 91.7(2) . . ?
O3 Mo2 I3 85.2(2) . . ?
O3 Mo2 I1 87.94(2) . . ?
O3 Mo2 I1 87.94(2) . 6_565 ?
O3 Mo2 Mo1 137.36(14) . 6_565 ?
O3 Mo2 Mo1 132.97(15) . 5_666 ?
O3 Mo2 Mo1 132.97(15) . 2_656 ?
O3 Mo2 Mo1 137.35(14) . . ?
N5 Ru1 N1 87.7(3) . . ?
N6 Ru1 N5 88.5(3) . . ?
N6 Ru1 N1 86.0(3) . . ?
N6 Ru1 N4 173.7(3) . . ?
N6 Ru1 N3 90.7(4) . . ?
N4 Ru1 N5 90.8(3) . . ?
N4 Ru1 N1 87.7(3) . . ?
N4 Ru1 N3 89.4(4) . . ?
N3 Ru1 N5 175.6(4) . . ?
N3 Ru1 N1 87.9(4) . . ?
C00Q Ru1 N5 92.9(4) . . ?
C00Q Ru1 N6 92.3(4) . . ?
C00Q Ru1 N1 178.2(4) . . ?
C00Q Ru1 N4 94.0(4) . . ?
C00Q Ru1 N3 91.4(4) . . ?
I2 Mo1 I3 90.22(3) . 5_666 ?
I2 Mo1 I1 89.12(3) . . ?
I2 Mo1 I1 177.09(4) . 2_656 ?
I3 Mo1 I1 175.70(3) 5_666 . ?
I3 Mo1 I1 89.94(3) 5_666 2_656 ?
I1 Mo1 I1 90.51(4) . 2_656 ?
Mo2 Mo1 I2 121.51(4) 5_666 . ?
Mo2 Mo1 I2 60.98(3) . . ?
Mo2 Mo1 I3 61.74(3) 5_666 5_666 ?
Mo2 Mo1 I3 121.99(4) . 5_666 ?
Mo2 Mo1 I1 122.06(3) 5_666 . ?
Mo2 Mo1 I1 121.22(3) . 2_656 ?
Mo2 Mo1 I1 61.01(3) 5_666 2_656 ?
Mo2 Mo1 I1 61.17(3) . . ?
Mo2 Mo1 Mo2 90.41(4) 5_666 . ?
Mo2 Mo1 Mo1 60.11(3) 5_666 2_656 ?
Mo1 Mo1 I2 120.88(4) 2_656 . ?
Mo1 Mo1 I2 61.32(2) 6_565 . ?
Mo1 Mo1 I3 121.84(4) 2_656 5_666 ?
Mo1 Mo1 I3 61.74(2) 6_565 5_666 ?
Mo1 Mo1 I1 61.33(3) 2_656 2_656 ?
Mo1 Mo1 I1 121.20(3) 6_565 2_656 ?
Mo1 Mo1 I1 121.42(3) 6_565 . ?
Mo1 Mo1 I1 61.96(3) 2_656 . ?
Mo1 Mo1 Mo2 60.27(2) 6_565 . ?
Mo1 Mo1 Mo2 60.20(2) 6_565 5_666 ?
Mo1 Mo1 Mo2 59.90(3) 2_656 . ?
Mo1 Mo1 Mo1 90.002(1) 6_565 2_656 ?
O1 Mo1 I2 92.62(17) . . ?
O1 Mo1 I3 88.39(18) . 5_666 ?
O1 Mo1 I1 84.47(18) . 2_656 ?
O1 Mo1 I1 87.39(18) . . ?
O1 Mo1 Mo2 137.15(17) . . ?
O1 Mo1 Mo2 132.24(17) . 5_666 ?
O1 Mo1 Mo1 131.73(18) . 2_656 ?
O1 Mo1 Mo1 138.16(18) . 6_565 ?
N8 Ru2 N8 87.9(7) 6_565 . ?
N8 Ru2 N2 87.1(3) . . ?
N8 Ru2 N2 87.1(3) 6_565 . ?
N8 Ru2 N7 88.8(5) . . ?
N8 Ru2 N7 173.5(4) . 6_565 ?
N8 Ru2 N7 173.5(4) 6_565 . ?
N8 Ru2 N7 88.8(5) 6_565 6_565 ?
N7 Ru2 N2 87.2(3) 6_565 . ?
N7 Ru2 N2 87.2(3) . . ?
N7 Ru2 N7 94.0(7) 6_565 . ?
C01R Ru2 N8 92.2(4) . 6_565 ?
C01R Ru2 N8 92.2(4) . . ?
C01R Ru2 N2 179.0(5) . . ?
C01R Ru2 N7 93.5(4) . . ?
C01R Ru2 N7 93.5(4) . 6_565 ?
C7 O3 Mo2 137.0(9) . . ?
C63 N8 Ru2 127.9(13) . . ?
C63 N8 C60 105.8(14) . . ?
C60 N8 Ru2 126.1(8) . . ?
C1 O1 Mo1 134.3(9) . . ?
C48 C47 H47 112.9 . . ?
C48 C47 H47 112.9 6_565 . ?
C48 C47 C48 134.2(19) 6_565 . ?
C30 N5 Ru1 124.8(6) . . ?
C33 N5 Ru1 128.0(7) . . ?
C33 N5 C30 107.1(8) . . ?
C45 N6 Ru1 125.1(6) . . ?
C45 N6 C42 107.9(8) . . ?
C42 N6 Ru1 126.9(7) . . ?
C4 N1 Ru1 121.7(7) . . ?
C4 N1 C5 115.9(10) . . ?
C5 N1 Ru1 121.9(8) . . ?
N5 C30 C31 108.8(10) . . ?
C29 C30 N5 123.8(10) . . ?
C29 C30 C31 126.5(11) . . ?
C10 N2 Ru2 121.9(8) . . ?
C10 N2 C11 117.9(10) . . ?
C11 N2 Ru2 120.2(7) . . ?
C48 N7 Ru2 126.4(14) . . ?
C48 N7 C51 105.0(15) . . ?
C51 N7 Ru2 128.6(9) . . ?
C25 N4 Ru1 126.4(7) . . ?
C28 N4 Ru1 126.2(7) . . ?
C28 N4 C25 107.4(9) . . ?
C6 C2 C1 117.4(10) . . ?
C6 C2 C3 119.6(11) . . ?
C3 C2 C1 123.0(11) . . ?
C16 N3 Ru1 127.6(8) . . ?
C13 N3 Ru1 125.4(7) . . ?
C13 N3 C16 107.1(9) . . ?
C9 C8 C12 117.0(10) . . ?
C9 C8 C7 123.2(10) . . ?
C12 C8 C7 119.8(11) . . ?
C63 C64 H64 117.1 6_565 . ?
C63 C64 H64 117.1 . . ?
C63 C64 C63 126(2) 6_565 . ?
O5 C00Q Ru1 178.8(11) . . ?
C25 C26 H26 126.3 . . ?
C27 C26 H26 126.3 . . ?
C27 C26 C25 107.3(11) . . ?
C36 C35 C41 120.0 . . ?
C36 C35 C34 116.8(7) . . ?
C41 C35 C34 123.1(7) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 120.0 . . ?
C37 C36 H36 120.0 . . ?
C36 C37 H37 120.0 . . ?
C36 C37 C38 120.0 . . ?
C38 C37 H37 120.0 . . ?
C37 C38 C40 120.0 . . ?
C37 C38 C39 124.6(11) . . ?
C40 C38 C39 115.4(11) . . ?
C38 C40 H40 120.0 . . ?
C38 C40 C41 120.0 . . ?
C41 C40 H40 120.0 . . ?
C35 C41 H41 120.0 . . ?
C40 C41 C35 120.0 . . ?
C40 C41 H41 120.0 . . ?
N2 C10 H10 118.7 . . ?
N2 C10 C9 122.5(11) . . ?
C9 C10 H10 118.7 . . ?
C62 C61 H61 127.5 . . ?
C62 C61 C60 104.9(14) . . ?
C60 C61 H61 127.5 . . ?
O1 C1 O2 129.3(13) . . ?
O1 C1 C2 115.8(12) . . ?
O2 C1 C2 114.1(12) . . ?
C2 C6 H6 120.6 . . ?
C2 C6 C5 118.9(10) . . ?
C5 C6 H6 120.6 . . ?
C8 C9 C10 121.2(9) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 H9 119.4 . . ?
N4 C25 C26 108.0(10) . . ?
C17 C25 N4 125.8(11) . . ?
C17 C25 C26 126.2(11) . . ?
C25 C17 C16 126.8(10) . . ?
C25 C17 C18 117.2(12) . . ?
C16 C17 C18 116.0(11) . . ?
N6 C45 C44 110.7(9) . . ?
C46 C45 N6 126.5(10) . . ?
C46 C45 C44 122.8(11) . . ?
N8 C63 C62 109.5(14) . . ?
C64 C63 N8 124.6(19) . . ?
C64 C63 C62 125.3(12) . . ?
N1 C4 H4 117.7 . . ?
N1 C4 C3 124.6(9) . . ?
C3 C4 H4 117.7 . . ?
C26 C27 H27 125.9 . . ?
C26 C27 C28 108.2(11) . . ?
C28 C27 H27 125.9 . . ?
C42 C34 C35 118.1(9) . . ?
C42 C34 C33 123.7(9) . . ?
C33 C34 C35 118.2(9) . . ?
C42 C43 H43 126.3 . . ?
C44 C43 H43 126.3 . . ?
C44 C43 C42 107.3(10) . . ?
C30 C29 H29 115.1 . . ?
C28 C29 C30 129.9(11) . . ?
C28 C29 H29 115.1 . . ?
N6 C42 C43 108.2(8) . . ?
C34 C42 N6 127.4(9) . . ?
C34 C42 C43 124.2(9) . . ?
N7 C48 C47 119.4(19) . . ?
N7 C48 C49 113.1(17) . . ?
C49 C48 C47 127.0(13) . . ?
C61 C62 C63 109.3(11) . . ?
C61 C62 H62 125.3 . . ?
C63 C62 H62 125.3 . . ?
C60 C52 C53 120.4(13) . . ?
C51 C52 C60 122.2(17) . . ?
C51 C52 C53 117.3(13) . . ?
N1 C5 C6 123.0(10) . . ?
N1 C5 H5 118.5 . . ?
C6 C5 H5 118.5 . . ?
C45 C46 H46 116.5 . . ?
C45 C46 C13 127.1(11) . . ?
C13 C46 H46 116.5 . . ?
C45 C44 H44 127.1 . . ?
C43 C44 C45 105.9(11) . . ?
C43 C44 H44 127.1 . . ?
N5 C33 C34 125.1(9) . . ?
N5 C33 C32 109.0(10) . . ?
C34 C33 C32 125.8(10) . . ?
N3 C16 C17 123.8(11) . . ?
N3 C16 C15 108.2(11) . . ?
C17 C16 C15 128.0(11) . . ?
C21 C23 H23 116.5 . . ?
C21 C23 C24 127(2) . . ?
C24 C23 H23 116.5 . . ?
C49 C50 H50 123.1 . . ?
C49 C50 C51 113.8(19) . . ?
C51 C50 H50 123.1 . . ?
C19 C18 C17 121.8(14) . . ?
C19 C18 C24 121.0(12) . . ?
C24 C18 C17 117.2(13) . . ?
N3 C13 C46 125.1(10) . . ?
N3 C13 C14 108.8(12) . . ?
C46 C13 C14 126.0(13) . . ?
C2 C3 H3 121.1 . . ?
C4 C3 C2 117.9(11) . . ?
C4 C3 H3 121.1 . . ?
C33 C32 H32 126.5 . . ?
C31 C32 C33 106.9(10) . . ?
C31 C32 H32 126.5 . . ?
O6 C01R Ru2 177.4(12) . . ?
C8 C12 H12 121.0 . . ?
C11 C12 C8 117.9(12) . . ?
C11 C12 H12 121.0 . . ?
C23 C21 C20 116.5(15) . . ?
C23 C21 C22 118.0(19) . . ?
C20 C21 C22 124.9(17) . . ?
C21 C20 H20 120.8 . . ?
C21 C20 C19 118.5(15) . . ?
C19 C20 H20 120.8 . . ?
N4 C28 C27 108.9(10) . . ?
C29 C28 N4 123.7(10) . . ?
C29 C28 C27 127.4(11) . . ?
C48 C49 H49 129.0 . . ?
C50 C49 C48 102.1(12) . . ?
C50 C49 H49 129.0 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
C18 C19 C20 121.0(15) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C30 C31 H31 126.0 . . ?
C32 C31 C30 108.1(10) . . ?
C32 C31 H31 126.0 . . ?
N2 C11 C12 123.5(10) . . ?
N2 C11 H11 118.3 . . ?
C12 C11 H11 118.3 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O3 C7 C8 114.0(13) . . ?
O3 C7 O4 117.1(10) . . ?
O3 C7 O4 117.1(10) . 6_565 ?
O4 C7 C8 112.4(9) . . ?
O4 C7 C8 112.3(9) 6_565 . ?
O4 C7 O4 79.7(16) . 6_565 ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N8 C60 C61 110.0(12) . . ?
C52 C60 N8 127.9(13) . . ?
C52 C60 C61 121.8(17) . . ?
N7 C51 C50 106.0(14) . . ?
C52 C51 N7 126.3(16) . . ?
C52 C51 C50 128(2) . . ?
C23 C24 C18 116.0(17) . . ?
C23 C24 H24 122.0 . . ?
C18 C24 H24 122.0 . . ?
C16 C15 H15 126.6 . . ?
C14 C15 C16 106.9(12) . . ?
C14 C15 H15 126.6 . . ?
C13 C14 H14 125.6 . . ?
C15 C14 C13 108.8(13) . . ?
C15 C14 H14 125.6 . . ?
C59 C53 C52 119.8(9) . . ?
C59 C53 C54 120.0 . . ?
C54 C53 C52 120.2(9) . . ?
C53 C59 H59 120.0 . . ?
C58 C59 C53 120.0 . . ?
C58 C59 H59 120.0 . . ?
C59 C58 H58 120.0 . . ?
C59 C58 C56 120.0 . . ?
C56 C58 H58 120.0 . . ?
C58 C56 C57 123.2(12) . . ?
C55 C56 C57 116.7(12) . . ?
C55 C56 C58 120.0 . . ?
C56 C55 H55 120.0 . . ?
C56 C55 C54 120.0 . . ?
C54 C55 H55 120.0 . . ?
C53 C54 H54 120.0 . . ?
C55 C54 C53 120.0 . . ?
C55 C54 H54 120.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I2 Mo2 2.7490(13) . ?
I2 Mo1 2.7522(10) . ?
I2 Mo1 2.7523(10) 6_565 ?
I3 Mo2 2.7977(13) . ?
I3 Mo1 2.7899(12) 5_666 ?
I3 Mo1 2.7899(12) 2_656 ?
I1 Mo2 2.7785(10) . ?
I1 Mo1 2.8093(10) 2_656 ?
I1 Mo1 2.7926(12) . ?
Mo2 Mo1 2.6579(11) 2_656 ?
Mo2 Mo1 2.6635(13) 6_565 ?
Mo2 Mo1 2.6579(11) 5_666 ?
Mo2 Mo1 2.6634(13) . ?
Mo2 O3 2.097(7) . ?
Ru1 N5 2.062(7) . ?
Ru1 N6 2.038(8) . ?
Ru1 N1 2.174(8) . ?
Ru1 N4 2.043(8) . ?
Ru1 N3 2.059(9) . ?
Ru1 C00Q 1.801(14) . ?
Mo1 Mo1 2.6603(14) 2_656 ?
Mo1 Mo1 2.642(2) 6_565 ?
Mo1 O1 2.119(7) . ?
Ru2 N8 2.005(14) 6_565 ?
Ru2 N8 2.005(14) . ?
Ru2 N2 2.169(9) . ?
Ru2 N7 2.104(13) 6_565 ?
Ru2 N7 2.104(13) . ?
Ru2 C01R 1.831(13) . ?
O3 C7 1.191(14) . ?
O6 C01R 1.168(14) . ?
N8 C63 1.380(13) . ?
N8 C60 1.460(18) . ?
O1 C1 1.188(14) . ?
C47 H47 0.9500 . ?
C47 C48 1.500(19) . ?
C47 C48 1.500(19) 6_565 ?
O5 C00Q 1.172(13) . ?
N5 C30 1.389(12) . ?
N5 C33 1.368(11) . ?
O2 C1 1.286(14) . ?
N6 C45 1.375(12) . ?
N6 C42 1.382(11) . ?
N1 C4 1.356(13) . ?
N1 C5 1.369(11) . ?
C30 C29 1.379(14) . ?
C30 C31 1.428(14) . ?
N2 C10 1.315(12) . ?
N2 C11 1.321(15) . ?
N7 C48 1.380(15) . ?
N7 C51 1.390(19) . ?
N4 C25 1.419(12) . ?
N4 C28 1.383(13) . ?
C2 C1 1.491(15) . ?
C2 C6 1.364(14) . ?
C2 C3 1.407(13) . ?
N3 C16 1.400(13) . ?
N3 C13 1.371(15) . ?
C8 C9 1.352(16) . ?
C8 C12 1.405(14) . ?
C8 C7 1.510(18) . ?
C64 H64 0.9500 . ?
C64 C63 1.356(14) . ?
C64 C63 1.356(14) 6_565 ?
C26 H26 0.9500 . ?
C26 C25 1.493(16) . ?
C26 C27 1.347(17) . ?
C35 C36 1.3900 . ?
C35 C41 1.3900 . ?
C35 C34 1.486(10) . ?
C36 H36 0.9500 . ?
C36 C37 1.3900 . ?
C37 H37 0.9500 . ?
C37 C38 1.3900 . ?
C38 C40 1.3900 . ?
C38 C39 1.588(13) . ?
C40 H40 0.9500 . ?
C40 C41 1.3900 . ?
C41 H41 0.9500 . ?
C10 H10 0.9500 . ?
C10 C9 1.381(14) . ?
C61 H61 0.9500 . ?
C61 C62 1.394(16) . ?
C61 C60 1.473(16) . ?
C6 H6 0.9500 . ?
C6 C5 1.411(14) . ?
C9 H9 0.9500 . ?
C25 C17 1.362(16) . ?
C17 C16 1.415(16) . ?
C17 C18 1.540(15) . ?
C45 C46 1.363(13) . ?
C45 C44 1.434(14) . ?
C63 C62 1.481(18) . ?
C4 H4 0.9500 . ?
C4 C3 1.387(14) . ?
C27 H27 0.9500 . ?
C27 C28 1.487(15) . ?
C34 C42 1.381(12) . ?
C34 C33 1.422(14) . ?
C43 H43 0.9500 . ?
C43 C42 1.461(13) . ?
C43 C44 1.402(15) . ?
C29 H29 0.9500 . ?
C29 C28 1.372(15) . ?
C48 C49 1.44(2) . ?
C62 H62 0.9500 . ?
C52 C60 1.435(18) . ?
C52 C51 1.379(19) . ?
C52 C53 1.477(18) . ?
C5 H5 0.9500 . ?
C46 H46 0.9500 . ?
C46 C13 1.393(16) . ?
C44 H44 0.9500 . ?
C33 C32 1.453(13) . ?
C16 C15 1.479(17) . ?
C23 H23 0.9500 . ?
C23 C21 1.35(2) . ?
C23 C24 1.365(18) . ?
C50 H50 0.9500 . ?
C50 C49 1.31(2) . ?
C50 C51 1.435(19) . ?
C18 C19 1.342(18) . ?
C18 C24 1.39(2) . ?
C13 C14 1.460(16) . ?
C3 H3 0.9500 . ?
C32 H32 0.9500 . ?
C32 C31 1.350(14) . ?
C12 H12 0.9500 . ?
C12 C11 1.397(17) . ?
C21 C20 1.39(2) . ?
C21 C22 1.599(19) . ?
C20 H20 0.9500 . ?
C20 C19 1.438(16) . ?
C49 H49 0.9500 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C57 C56 1.53(2) . ?
C19 H19 0.9500 . ?
C31 H31 0.9500 . ?
C11 H11 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C7 O4 1.436(16) 6_565 ?
C7 O4 1.436(16) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C24 H24 0.9500 . ?
C15 H15 0.9500 . ?
C15 C14 1.327(18) . ?
C14 H14 0.9500 . ?
C53 C59 1.3900 . ?
C53 C54 1.3900 . ?
C59 H59 0.9500 . ?
C59 C58 1.3900 . ?
C58 H58 0.9500 . ?
C58 C56 1.3900 . ?
C56 C55 1.3900 . ?
C55 H55 0.9500 . ?
C55 C54 1.3900 . ?
C54 H54 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
Mo2 O3 C7 C8 180.000(2) . . . . ?
Mo2 O3 C7 O4 46.0(11) . . . 6_565 ?
Mo2 O3 C7 O4 -46.0(11) . . . . ?
Ru1 N5 C30 C29 10.4(16) . . . . ?
Ru1 N5 C30 C31 -179.7(7) . . . . ?
Ru1 N5 C33 C34 -4.9(14) . . . . ?
Ru1 N5 C33 C32 178.6(7) . . . . ?
Ru1 N6 C45 C46 -0.4(17) . . . . ?
Ru1 N6 C45 C44 179.1(7) . . . . ?
Ru1 N6 C42 C34 5.2(15) . . . . ?
Ru1 N6 C42 C43 179.8(7) . . . . ?
Ru1 N1 C4 C3 -172.5(10) . . . . ?
Ru1 N1 C5 C6 175.3(8) . . . . ?
Ru1 N4 C25 C26 -177.8(8) . . . . ?
Ru1 N4 C25 C17 0.9(19) . . . . ?
Ru1 N4 C28 C27 179.4(9) . . . . ?
Ru1 N4 C28 C29 -0.1(19) . . . . ?
Ru1 N3 C16 C17 -1(2) . . . . ?
Ru1 N3 C16 C15 178.5(10) . . . . ?
Ru1 N3 C13 C46 1(2) . . . . ?
Ru1 N3 C13 C14 -176.6(10) . . . . ?
Mo1 O1 C1 O2 -11(2) . . . . ?
Mo1 O1 C1 C2 158.0(8) . . . . ?
Ru2 N8 C63 C64 -9.5(16) . . . . ?
Ru2 N8 C63 C62 178.7(7) . . . . ?
Ru2 N8 C60 C61 178.7(5) . . . . ?
Ru2 N8 C60 C52 4.6(17) . . . . ?
Ru2 N2 C10 C9 180.000(1) . . . . ?
Ru2 N2 C11 C12 180.000(2) . . . . ?
Ru2 N7 C48 C47 3.7(14) . . . . ?
Ru2 N7 C48 C49 175.8(7) . . . . ?
Ru2 N7 C51 C52 0(2) . . . . ?
Ru2 N7 C51 C50 -177.2(6) . . . . ?
N8 C63 C62 C61 0.5(11) . . . . ?
C47 C48 C49 C50 174.1(10) . . . . ?
N5 C30 C29 C28 -11(2) . . . . ?
N5 C30 C31 C32 2.9(14) . . . . ?
N5 C33 C32 C31 -0.4(13) . . . . ?
N6 C45 C46 C13 -1(2) . . . . ?
N6 C45 C44 C43 0.1(13) . . . . ?
N1 C4 C3 C2 -1(2) . . . . ?
C30 N5 C33 C34 178.8(9) . . . . ?
C30 N5 C33 C32 2.2(11) . . . . ?
C30 C29 C28 N4 6(2) . . . . ?
C30 C29 C28 C27 -173.6(14) . . . . ?
N2 C10 C9 C8 0.000(3) . . . . ?
N7 C48 C49 C50 2.8(12) . . . . ?
N4 C25 C17 C16 3(2) . . . . ?
N4 C25 C17 C18 -177.4(12) . . . . ?
C2 C6 C5 N1 -4.6(17) . . . . ?
N3 C16 C15 C14 0(2) . . . . ?
N3 C13 C14 C15 -5(2) . . . . ?
C8 C12 C11 N2 0.000(3) . . . . ?
C64 C63 C62 C61 -171.3(12) . . . . ?
C26 C25 C17 C16 -178.4(14) . . . . ?
C26 C25 C17 C18 1(2) . . . . ?
C26 C27 C28 N4 -0.8(18) . . . . ?
C26 C27 C28 C29 178.8(15) . . . . ?
C35 C36 C37 C38 0.0 . . . . ?
C35 C34 C42 N6 176.0(9) . . . . ?
C35 C34 C42 C43 2.1(14) . . . . ?
C35 C34 C33 N5 -176.2(9) . . . . ?
C35 C34 C33 C32 -0.2(14) . . . . ?
C36 C35 C41 C40 0.0 . . . . ?
C36 C35 C34 C42 118.8(9) . . . . ?
C36 C35 C34 C33 -63.4(10) . . . . ?
C36 C37 C38 C40 0.0 . . . . ?
C36 C37 C38 C39 179.6(10) . . . . ?
C37 C38 C40 C41 0.0 . . . . ?
C38 C40 C41 C35 0.0 . . . . ?
C41 C35 C36 C37 0.0 . . . . ?
C41 C35 C34 C42 -63.6(10) . . . . ?
C41 C35 C34 C33 114.2(10) . . . . ?
C10 N2 C11 C12 0.000(3) . . . . ?
C1 C2 C6 C5 -178.3(11) . . . . ?
C1 C2 C3 C4 -179.0(12) . . . . ?
C6 C2 C1 O1 -7.1(18) . . . . ?
C6 C2 C1 O2 163.3(12) . . . . ?
C6 C2 C3 C4 -0.1(19) . . . . ?
C9 C8 C12 C11 0.000(3) . . . . ?
C9 C8 C7 O3 0.000(3) . . . . ?
C9 C8 C7 O4 136.2(10) . . . 6_565 ?
C9 C8 C7 O4 -136.2(10) . . . . ?
C25 N4 C28 C27 -1.7(14) . . . . ?
C25 N4 C28 C29 178.7(13) . . . . ?
C25 C26 C27 C28 2.8(18) . . . . ?
C25 C17 C16 N3 -3(2) . . . . ?
C25 C17 C16 C15 177.5(15) . . . . ?
C25 C17 C18 C19 84.6(16) . . . . ?
C25 C17 C18 C24 -96.0(19) . . . . ?
C17 C16 C15 C14 179.1(16) . . . . ?
C17 C18 C19 C20 -179.5(12) . . . . ?
C17 C18 C24 C23 -179.1(17) . . . . ?
C45 N6 C42 C34 -177.5(10) . . . . ?
C45 N6 C42 C43 -2.9(11) . . . . ?
C45 C46 C13 N3 1(3) . . . . ?
C45 C46 C13 C14 178.1(15) . . . . ?
C63 N8 C60 C61 -5.6(12) . . . . ?
C63 N8 C60 C52 -179.7(9) . . . . ?
C63 C64 C63 N8 5(3) 6_565 . . . ?
C63 C64 C63 C62 175.7(9) 6_565 . . . ?
C4 N1 C5 C6 3.5(15) . . . . ?
C27 C26 C25 N4 -3.9(17) . . . . ?
C27 C26 C25 C17 177.5(15) . . . . ?
C34 C35 C36 C37 177.7(8) . . . . ?
C34 C35 C41 C40 -177.6(8) . . . . ?
C34 C33 C32 C31 -177.0(10) . . . . ?
C29 C30 C31 C32 172.5(13) . . . . ?
C42 N6 C45 C46 -177.7(12) . . . . ?
C42 N6 C45 C44 1.8(12) . . . . ?
C42 C34 C33 N5 1.5(15) . . . . ?
C42 C34 C33 C32 177.4(10) . . . . ?
C42 C43 C44 C45 -1.9(13) . . . . ?
C48 C47 C48 N7 -2(2) 6_565 . . . ?
C48 C47 C48 C49 -172.4(10) 6_565 . . . ?
C48 N7 C51 C52 178.2(10) . . . . ?
C48 N7 C51 C50 0.7(13) . . . . ?
C62 C61 C60 N8 5.9(12) . . . . ?
C62 C61 C60 C52 -179.6(9) . . . . ?
C52 C53 C59 C58 -177.2(10) . . . . ?
C52 C53 C54 C55 177.2(10) . . . . ?
C5 N1 C4 C3 -0.7(17) . . . . ?
C46 C45 C44 C43 179.7(12) . . . . ?
C46 C13 C14 C15 177.7(17) . . . . ?
C44 C45 C46 C13 179.2(14) . . . . ?
C44 C43 C42 N6 3.0(12) . . . . ?
C44 C43 C42 C34 177.9(10) . . . . ?
C33 N5 C30 C29 -173.1(11) . . . . ?
C33 N5 C30 C31 -3.1(12) . . . . ?
C33 C34 C42 N6 -1.7(16) . . . . ?
C33 C34 C42 C43 -175.5(9) . . . . ?
C33 C32 C31 C30 -1.5(14) . . . . ?
C16 N3 C13 C46 -178.2(15) . . . . ?
C16 N3 C13 C14 4.4(17) . . . . ?
C16 C17 C18 C19 -95.9(18) . . . . ?
C16 C17 C18 C24 83.5(17) . . . . ?
C16 C15 C14 C13 3(2) . . . . ?
C23 C21 C20 C19 0(3) . . . . ?
C18 C17 C16 N3 177.5(13) . . . . ?
C18 C17 C16 C15 -2(2) . . . . ?
C13 N3 C16 C17 177.9(14) . . . . ?
C13 N3 C16 C15 -2.5(16) . . . . ?
C3 C2 C1 O1 171.7(12) . . . . ?
C3 C2 C1 O2 -18(2) . . . . ?
C3 C2 C6 C5 2.8(18) . . . . ?
C12 C8 C9 C10 0.000(3) . . . . ?
C12 C8 C7 O3 180.000(2) . . . . ?
C12 C8 C7 O4 43.8(10) . . . . ?
C12 C8 C7 O4 -43.8(10) . . . 6_565 ?
C21 C23 C24 C18 -1(4) . . . . ?
C21 C20 C19 C18 -2(2) . . . . ?
C28 N4 C25 C26 3.4(14) . . . . ?
C28 N4 C25 C17 -178.0(13) . . . . ?
C49 C50 C51 N7 1.1(15) . . . . ?
C49 C50 C51 C52 -176.3(12) . . . . ?
C57 C56 C55 C54 176.8(11) . . . . ?
C19 C18 C24 C23 0(3) . . . . ?
C31 C30 C29 C28 -179.6(14) . . . . ?
C11 N2 C10 C9 0.000(2) . . . . ?
C22 C21 C20 C19 -170.5(16) . . . . ?
C7 C8 C9 C10 180.000(2) . . . . ?
C7 C8 C12 C11 180.000(2) . . . . ?
C39 C38 C40 C41 -179.6(9) . . . . ?
C60 N8 C63 C64 175.0(12) . . . . ?
C60 N8 C63 C62 3.1(11) . . . . ?
C60 C61 C62 C63 -3.8(11) . . . . ?
C60 C52 C51 N7 3(2) . . . . ?
C60 C52 C51 C50 -179.8(11) . . . . ?
C60 C52 C53 C59 -73.4(11) . . . . ?
C60 C52 C53 C54 109.5(9) . . . . ?
C51 N7 C48 C47 -174.2(11) . . . . ?
C51 N7 C48 C49 -2.2(13) . . . . ?
C51 C52 C60 N8 -5.9(17) . . . . ?
C51 C52 C60 C61 -179.5(10) . . . . ?
C51 C52 C53 C59 110.3(9) . . . . ?
C51 C52 C53 C54 -66.8(12) . . . . ?
C51 C50 C49 C48 -2.3(13) . . . . ?
C24 C23 C21 C20 1(4) . . . . ?
C24 C23 C21 C22 173(2) . . . . ?
C24 C18 C19 C20 1(2) . . . . ?
C53 C52 C60 N8 177.9(10) . . . . ?
C53 C52 C60 C61 4.4(14) . . . . ?
C53 C52 C51 N7 179.6(12) . . . . ?
C53 C52 C51 C50 -3.6(18) . . . . ?
C53 C59 C58 C56 0.0 . . . . ?
C59 C53 C54 C55 0.0 . . . . ?
C59 C58 C56 C57 -176.6(12) . . . . ?
C59 C58 C56 C55 0.0 . . . . ?
C58 C56 C55 C54 0.0 . . . . ?
C56 C55 C54 C53 0.0 . . . . ?
C54 C53 C59 C58 0.0 . . . . ?
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 0.035 0.000 -0.041 3152.1 470.7 '2 C16H36N+,2 CHCl3'
2 0.052 0.500 -0.959 3152.1 470.7 '2 C16H36N+,2 CHCl3'
