#------------------------------------------------------------------------------
#$Date: 2024-04-05 02:34:01 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290975 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/49/7714991.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_7714991
loop_
_publ_author_name
'Li, Ting-Ya'
'Su, Shao-Dong'
'He, Yong'
'Wu, Xin-Tao'
'Sheng, Tian-Lu'
_publ_section_title
;
 Syntheses, crystal structures and MMCT properties of diruthenium-based
 cyanido-bridged RuV/VI2-NC-RuII complexes.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5010
_journal_page_last               5019
_journal_paper_doi               10.1039/d3dt01861j
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C38 H36 Cl N6 O2 Ru2, F6 P, H2 O'
_chemical_formula_sum            'C38 H38 Cl F6 N6 O3 P Ru2'
_chemical_formula_weight         1009.30
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_block_doi                 10.5517/ccdc.csd.cc2fzkmm
_audit_creation_date             2023-03-30
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-05-17 deposited with the CCDC.	2024-01-15 downloaded from the CCDC.
;
_cell_angle_alpha                94.314(14)
_cell_angle_beta                 110.729(16)
_cell_angle_gamma                96.166(12)
_cell_formula_units_Z            2
_cell_length_a                   10.546(7)
_cell_length_b                   14.170(8)
_cell_length_c                   14.588(9)
_cell_measurement_reflns_used    7182
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.8456
_cell_measurement_theta_min      1.5038
_cell_volume                     2012(2)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1175
_diffrn_reflns_av_unetI/netI     0.0786
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            29903
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        24.712
_diffrn_reflns_theta_max         24.712
_diffrn_reflns_theta_min         2.914
_exptl_absorpt_coefficient_mu    0.930
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'metallic dark red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_description       plate
_exptl_crystal_F_000             1012
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.136
_refine_diff_density_min         -1.233
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     521
_refine_ls_number_reflns         6663
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.160
_refine_ls_R_factor_all          0.1217
_refine_ls_R_factor_gt           0.1072
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1205P)²+9.7288P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2588
_refine_ls_wR_factor_ref         0.2727
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5712
_reflns_number_total             6663
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt01861j2.cif
_cod_data_source_block           a
_cod_depositor_comments
'Adding full bibliography for 7714990--7714997.cif.'
_cod_database_code               7714991
_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   0.836
_shelx_estimated_absorpt_t_min   0.768
_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, All O(H,H) groups
2.a Free rotating group:
 O012(H01U,H01V)
2.b Aromatic/amide H refined with riding coordinates:
 C00G(H00G), C00I(H00I), C00L(H00L), C00R(H00R), C00S(H00S), C00T(H00T),
 C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z),
 C013(H013), C016(H016), C017(H017), C019(H019), C01A(H01G), C01C(H01K),
 C01D(H01L), C01F(H01P), C01G(H01Q), C01I(H01R), C01J(H01S), C01K(H01T)
2.c Idealised Me refined as rotating group:
 C011(H01A,H01B,H01C), C014(H01D,H01E,H01F), C01B(H01H,H01I,H01J), C01E(H01M,
 H01N,H01O)
;
_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 0.59639(8) 0.20812(6) 0.80966(6) 0.0494(3) Uani 1 1 d . . . . .
Ru2 Ru 0.62158(8) 0.37002(6) 0.80724(6) 0.0498(3) Uani 1 1 d . . . . .
P1 P 0.0830(4) 0.3351(3) 0.3645(3) 0.0828(10) Uani 1 1 d . . . . .
Cl1 Cl 0.6462(6) 0.5157(4) 0.8107(5) 0.150(2) Uani 1 1 d . . . . .
N5 N 0.7937(8) 0.2111(5) 0.8907(6) 0.0480(18) Uani 1 1 d . . . . .
O1 O 0.5740(7) 0.2273(5) 0.9467(5) 0.0567(17) Uani 1 1 d . . . . .
O2 O 0.6237(7) 0.3851(5) 0.9504(5) 0.0585(17) Uani 1 1 d . . . . .
N4 N 0.6211(8) 0.3501(6) 0.6655(6) 0.0505(19) Uani 1 1 d . . . . .
N1 N 0.3945(8) 0.2026(6) 0.7460(6) 0.0524(19) Uani 1 1 d . . . . .
N6 N 0.8314(8) 0.3697(6) 0.8641(6) 0.0518(19) Uani 1 1 d . . . . .
N3 N 0.6256(8) 0.1896(6) 0.6831(6) 0.0488(18) Uani 1 1 d . . . . .
F5 F 0.0781(13) 0.2559(7) 0.4340(7) 0.135(4) Uani 1 1 d . . . . .
N2 N 0.4113(8) 0.3652(5) 0.7487(6) 0.0486(18) Uani 1 1 d . . . . .
C00E C 0.8860(10) 0.2904(7) 0.8983(7) 0.049(2) Uani 1 1 d . . . . .
F6 F 0.0707(17) 0.2540(7) 0.2836(8) 0.171(6) Uani 1 1 d . . . . .
C00G C 0.9101(11) 0.1554(9) 1.0497(8) 0.064(3) Uani 1 1 d . . . . .
H00G H 0.948186 0.217771 1.078347 0.077 Uiso 1 1 calc R U . . .
C00H C 0.8321(10) 0.1372(7) 0.9507(8) 0.054(2) Uani 1 1 d . . . . .
C00I C 0.3520(11) 0.4476(8) 0.7308(8) 0.059(3) Uani 1 1 d . . . . .
H00I H 0.409031 0.505809 0.744701 0.071 Uiso 1 1 calc R U . . .
C00J C 0.6034(10) 0.3121(8) 0.9917(8) 0.056(2) Uani 1 1 d . . . . .
C00K C 0.1279(10) 0.3579(8) 0.6696(8) 0.058(3) Uani 1 1 d . . . . .
C00L C 0.1847(11) 0.2774(8) 0.6881(8) 0.059(3) Uani 1 1 d . . . . .
H00L H 0.128665 0.218725 0.674099 0.071 Uiso 1 1 calc R U . . .
C00M C 0.6249(9) 0.2616(7) 0.6264(7) 0.047(2) Uani 1 1 d . . . . .
C00N C 0.3218(11) 0.1071(8) 0.7174(9) 0.059(3) Uani 1 1 d . . . . .
C00O C 0.6248(11) 0.3219(8) 0.4758(8) 0.059(3) Uani 1 1 d . . . . .
F3 F 0.098(2) 0.4169(8) 0.4445(10) 0.197(7) Uani 1 1 d . . . . .
C00Q C 1.1164(10) 0.3714(9) 0.9295(8) 0.064(3) Uani 1 1 d . . . . .
C00R C 0.6279(10) 0.2476(8) 0.5296(7) 0.056(2) Uani 1 1 d . . . . .
H00R H 0.631969 0.186809 0.502917 0.068 Uiso 1 1 calc R U . . .
C00S C 0.9319(14) 0.0809(10) 1.1066(10) 0.079(4) Uani 1 1 d . . . . .
H00S H 0.985270 0.093413 1.173540 0.095 Uiso 1 1 calc R U . . .
C00T C 0.6208(11) 0.4250(7) 0.6130(7) 0.054(2) Uani 1 1 d . . . . .
H00T H 0.619206 0.485891 0.640949 0.065 Uiso 1 1 calc R U . . .
C00U C 0.8190(12) 0.1112(9) 0.6802(9) 0.067(3) Uani 1 1 d . . . . .
H00U H 0.873009 0.170814 0.696241 0.081 Uiso 1 1 calc R U . . .
C00V C 1.0287(11) 0.2912(9) 0.9299(8) 0.064(3) Uani 1 1 d . . . . .
H00V H 1.065213 0.236455 0.951621 0.076 Uiso 1 1 calc R U . . .
C00W C 0.6227(11) 0.4127(8) 0.5195(8) 0.061(3) Uani 1 1 d . . . . .
H00W H 0.622638 0.465168 0.484818 0.073 Uiso 1 1 calc R U . . .
C00X C 0.2052(15) -0.0817(11) 0.6616(17) 0.101(5) Uani 1 1 d . . . . .
H00X H 0.164812 -0.145165 0.642425 0.121 Uiso 1 1 calc R U . . .
C00Y C 0.2177(11) 0.4475(9) 0.6946(9) 0.067(3) Uani 1 1 d . . . . .
H00Y H 0.181876 0.504770 0.685576 0.080 Uiso 1 1 calc R U . . .
C00Z C 1.0564(11) 0.4510(8) 0.8944(9) 0.065(3) Uani 1 1 d . . . . .
H00Z H 1.111322 0.505570 0.891125 0.078 Uiso 1 1 calc R U . . .
C010 C 0.3278(10) 0.2809(7) 0.7282(8) 0.052(2) Uani 1 1 d . . . . .
C011 C 0.6221(15) 0.3051(10) 0.3702(9) 0.083(4) Uani 1 1 d . . . . .
H01A H 0.626070 0.238831 0.354028 0.125 Uiso 1 1 calc R U . . .
H01B H 0.699528 0.343584 0.365128 0.125 Uiso 1 1 calc R U . . .
H01C H 0.539138 0.322464 0.325125 0.125 Uiso 1 1 calc R U . . .
O012 O 0.7192(13) 0.7138(9) 0.8281(10) 0.121(4) Uani 1 1 d G . . . .
H01U H 0.675162 0.754424 0.844905 0.182 Uiso 1 1 d G U . . .
H01V H 0.663022 0.667081 0.790338 0.182 Uiso 1 1 d G U . . .
C013 C 0.7737(12) 0.0439(8) 0.9102(9) 0.068(3) Uani 1 1 d . . . . .
H013 H 0.718472 0.031045 0.843634 0.082 Uiso 1 1 calc R U . . .
C014 C 0.6116(14) 0.3266(10) 1.0964(9) 0.081(4) Uani 1 1 d . . . . .
H01D H 0.540301 0.283749 1.104302 0.122 Uiso 1 1 calc R U . . .
H01E H 0.600733 0.391424 1.112564 0.122 Uiso 1 1 calc R U . . .
H01F H 0.699162 0.313970 1.139572 0.122 Uiso 1 1 calc R U . . .
C015 C 0.6815(10) 0.1052(7) 0.6649(7) 0.053(2) Uani 1 1 d . . . . .
C016 C 0.9180(10) 0.4497(8) 0.8647(8) 0.060(3) Uani 1 1 d . . . . .
H016 H 0.881165 0.504704 0.844178 0.072 Uiso 1 1 calc R U . . .
C017 C 0.8017(19) -0.0545(11) 0.6448(11) 0.098(5) Uani 1 1 d . . . . .
H017 H 0.841071 -0.108342 0.635601 0.117 Uiso 1 1 calc R U . . .
F1 F -0.0699(13) 0.3278(14) 0.3284(18) 0.259(10) Uani 1 1 d . . . . .
C019 C 0.6016(14) 0.0179(8) 0.6397(9) 0.073(3) Uani 1 1 d . . . . .
H019 H 0.508615 0.012110 0.629037 0.088 Uiso 1 1 calc R U . . .
C01A C 0.2870(17) -0.0510(11) 0.7601(14) 0.098(5) Uani 1 1 d . . . . .
H01G H 0.302102 -0.094002 0.806608 0.118 Uiso 1 1 calc R U . . .
C01B C 1.2664(10) 0.3674(10) 0.9573(9) 0.074(3) Uani 1 1 d . . . . .
H01H H 1.316312 0.408142 1.017971 0.112 Uiso 1 1 calc R U . . .
H01I H 1.295477 0.388752 0.905992 0.112 Uiso 1 1 calc R U . . .
H01J H 1.283623 0.302884 0.965668 0.112 Uiso 1 1 calc R U . . .
C01C C 0.1850(14) -0.0204(13) 0.5956(13) 0.097(5) Uani 1 1 d . . . . .
H01K H 0.128900 -0.042020 0.530514 0.117 Uiso 1 1 calc R U . . .
C01D C 0.8770(16) 0.0307(11) 0.6719(10) 0.085(4) Uani 1 1 d . . . . .
H01L H 0.970776 0.036065 0.685590 0.102 Uiso 1 1 calc R U . . .
C01E C -0.0245(11) 0.3571(9) 0.6248(10) 0.079(4) Uani 1 1 d . . . . .
H01M H -0.070484 0.298616 0.634570 0.118 Uiso 1 1 calc R U . . .
H01N H -0.050977 0.361630 0.555390 0.118 Uiso 1 1 calc R U . . .
H01O H -0.049393 0.410427 0.655944 0.118 Uiso 1 1 calc R U . . .
C01F C 0.7971(13) -0.0305(8) 0.9683(10) 0.072(3) Uani 1 1 d . . . . .
H01P H 0.758896 -0.093055 0.940560 0.086 Uiso 1 1 calc R U . . .
C01G C 0.8760(14) -0.0113(9) 1.0657(11) 0.081(4) Uani 1 1 d . . . . .
H01Q H 0.892150 -0.060804 1.104792 0.097 Uiso 1 1 calc R U . . .
F4 F 0.2372(14) 0.3373(15) 0.3975(17) 0.258(10) Uani 1 1 d . . . . .
C01I C 0.3457(12) 0.0439(8) 0.7882(10) 0.071(3) Uani 1 1 d . . . . .
H01R H 0.400487 0.065197 0.853618 0.085 Uiso 1 1 calc R U . . .
C01J C 0.2442(11) 0.0746(9) 0.6194(9) 0.066(3) Uani 1 1 d . . . . .
H01S H 0.232096 0.115375 0.570929 0.079 Uiso 1 1 calc R U . . .
C01K C 0.6649(18) -0.0630(10) 0.6304(11) 0.097(5) Uani 1 1 d . . . . .
H01T H 0.612937 -0.123393 0.614103 0.116 Uiso 1 1 calc R U . . .
F2 F 0.0901(16) 0.4131(9) 0.2966(10) 0.170(5) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
P P 0.1023 0.0942 '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_
_citation_id
_citation_doi
_citation_year
1 10.1039/D3DT01861J 2023
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
N5 Ru1 Ru2 92.5(2) . . ?
N5 Ru1 O1 84.2(3) . . ?
O1 Ru1 Ru2 89.9(2) . . ?
N1 Ru1 Ru2 89.6(2) . . ?
N1 Ru1 N5 172.0(3) . . ?
N1 Ru1 O1 88.0(3) . . ?
N3 Ru1 Ru2 90.4(2) . . ?
N3 Ru1 N5 93.4(3) . . ?
N3 Ru1 O1 177.6(3) . . ?
N3 Ru1 N1 94.3(3) . . ?
Cl1 Ru2 Ru1 177.86(19) . . ?
Cl1 Ru2 O2 89.7(3) . . ?
Cl1 Ru2 N4 92.3(3) . . ?
Cl1 Ru2 N6 91.7(3) . . ?
Cl1 Ru2 N2 90.2(3) . . ?
O2 Ru2 Ru1 88.2(2) . . ?
N4 Ru2 Ru1 89.8(2) . . ?
N4 Ru2 O2 177.9(3) . . ?
N4 Ru2 N6 90.3(3) . . ?
N4 Ru2 N2 89.0(3) . . ?
N6 Ru2 Ru1 87.7(2) . . ?
N6 Ru2 O2 89.0(3) . . ?
N2 Ru2 Ru1 90.4(2) . . ?
N2 Ru2 O2 91.7(3) . . ?
N2 Ru2 N6 177.9(3) . . ?
F6 P1 F5 87.9(6) . . ?
F6 P1 F2 92.1(7) . . ?
F3 P1 F5 93.0(7) . . ?
F3 P1 F6 178.5(9) . . ?
F3 P1 F2 87.0(7) . . ?
F1 P1 F5 89.9(8) . . ?
F1 P1 F6 90.1(11) . . ?
F1 P1 F3 91.0(12) . . ?
F1 P1 F4 176.8(13) . . ?
F1 P1 F2 90.9(9) . . ?
F4 P1 F5 89.3(8) . . ?
F4 P1 F6 86.8(11) . . ?
F4 P1 F3 92.1(12) . . ?
F4 P1 F2 89.8(9) . . ?
F2 P1 F5 179.2(8) . . ?
C00E N5 Ru1 119.7(6) . . ?
C00E N5 C00H 121.2(8) . . ?
C00H N5 Ru1 118.5(6) . . ?
C00J O1 Ru1 117.4(6) . . ?
C00J O2 Ru2 120.6(7) . . ?
C00M N4 Ru2 119.1(6) . . ?
C00M N4 C00T 120.1(9) . . ?
C00T N4 Ru2 120.8(7) . . ?
C00N N1 Ru1 113.7(6) . . ?
C010 N1 Ru1 124.6(7) . . ?
C010 N1 C00N 121.6(8) . . ?
C00E N6 Ru2 121.4(6) . . ?
C00E N6 C016 119.0(9) . . ?
C016 N6 Ru2 119.6(7) . . ?
C00M N3 Ru1 122.2(6) . . ?
C00M N3 C015 119.2(8) . . ?
C015 N3 Ru1 116.8(6) . . ?
C00I N2 Ru2 121.3(7) . . ?
C010 N2 Ru2 120.6(6) . . ?
C010 N2 C00I 118.2(9) . . ?
N5 C00E C00V 124.2(9) . . ?
N6 C00E N5 116.2(8) . . ?
N6 C00E C00V 119.4(9) . . ?
C00H C00G H00G 120.1 . . ?
C00H C00G C00S 119.8(12) . . ?
C00S C00G H00G 120.1 . . ?
C00G C00H N5 122.5(10) . . ?
C00G C00H C013 119.0(10) . . ?
C013 C00H N5 118.0(9) . . ?
N2 C00I H00I 118.5 . . ?
C00Y C00I N2 123.0(10) . . ?
C00Y C00I H00I 118.5 . . ?
O1 C00J C014 118.9(10) . . ?
O2 C00J O1 122.5(9) . . ?
O2 C00J C014 118.5(10) . . ?
C00L C00K C00Y 118.0(10) . . ?
C00L C00K C01E 122.4(10) . . ?
C00Y C00K C01E 119.6(10) . . ?
C00K C00L H00L 119.6 . . ?
C00K C00L C010 120.7(10) . . ?
C010 C00L H00L 119.6 . . ?
N4 C00M N3 117.1(8) . . ?
N4 C00M C00R 119.5(9) . . ?
N3 C00M C00R 123.3(9) . . ?
C01I C00N N1 118.2(10) . . ?
C01J C00N N1 121.0(10) . . ?
C01J C00N C01I 120.2(11) . . ?
C00R C00O C00W 117.9(10) . . ?
C00R C00O C011 120.2(10) . . ?
C00W C00O C011 121.8(10) . . ?
C00V C00Q C00Z 116.9(10) . . ?
C00V C00Q C01B 120.2(11) . . ?
C00Z C00Q C01B 122.6(10) . . ?
C00M C00R H00R 119.6 . . ?
C00O C00R C00M 120.8(10) . . ?
C00O C00R H00R 119.6 . . ?
C00G C00S H00S 119.6 . . ?
C01G C00S C00G 120.8(13) . . ?
C01G C00S H00S 119.6 . . ?
N4 C00T H00T 119.4 . . ?
N4 C00T C00W 121.2(10) . . ?
C00W C00T H00T 119.4 . . ?
C015 C00U H00U 119.5 . . ?
C01D C00U H00U 119.5 . . ?
C01D C00U C015 120.9(13) . . ?
C00E C00V H00V 119.1 . . ?
C00Q C00V C00E 121.8(11) . . ?
C00Q C00V H00V 119.1 . . ?
C00O C00W H00W 119.7 . . ?
C00T C00W C00O 120.5(10) . . ?
C00T C00W H00W 119.7 . . ?
C01A C00X H00X 120.0 . . ?
C01C C00X H00X 120.0 . . ?
C01C C00X C01A 120.0(14) . . ?
C00I C00Y C00K 119.3(10) . . ?
C00I C00Y H00Y 120.3 . . ?
C00K C00Y H00Y 120.3 . . ?
C00Q C00Z H00Z 119.6 . . ?
C016 C00Z C00Q 120.8(10) . . ?
C016 C00Z H00Z 119.6 . . ?
N1 C010 C00L 124.7(9) . . ?
N2 C010 N1 114.5(9) . . ?
N2 C010 C00L 120.7(9) . . ?
C00O C011 H01A 109.5 . . ?
C00O C011 H01B 109.5 . . ?
C00O C011 H01C 109.5 . . ?
H01A C011 H01B 109.5 . . ?
H01A C011 H01C 109.5 . . ?
H01B C011 H01C 109.5 . . ?
H01U O012 H01V 109.4 . . ?
C00H C013 H013 119.7 . . ?
C00H C013 C01F 120.5(11) . . ?
C01F C013 H013 119.7 . . ?
C00J C014 H01D 109.5 . . ?
C00J C014 H01E 109.5 . . ?
C00J C014 H01F 109.5 . . ?
H01D C014 H01E 109.5 . . ?
H01D C014 H01F 109.5 . . ?
H01E C014 H01F 109.5 . . ?
C00U C015 N3 119.9(10) . . ?
C019 C015 N3 120.3(10) . . ?
C019 C015 C00U 119.6(10) . . ?
N6 C016 H016 119.0 . . ?
C00Z C016 N6 122.0(10) . . ?
C00Z C016 H016 119.0 . . ?
C01D C017 H017 120.2 . . ?
C01D C017 C01K 119.5(13) . . ?
C01K C017 H017 120.2 . . ?
C015 C019 H019 121.2 . . ?
C015 C019 C01K 117.7(13) . . ?
C01K C019 H019 121.2 . . ?
C00X C01A H01G 120.2 . . ?
C01I C01A C00X 119.7(14) . . ?
C01I C01A H01G 120.2 . . ?
C00Q C01B H01H 109.5 . . ?
C00Q C01B H01I 109.5 . . ?
C00Q C01B H01J 109.5 . . ?
H01H C01B H01I 109.5 . . ?
H01H C01B H01J 109.5 . . ?
H01I C01B H01J 109.5 . . ?
C00X C01C H01K 118.7 . . ?
C00X C01C C01J 122.6(15) . . ?
C01J C01C H01K 118.7 . . ?
C00U C01D H01L 119.6 . . ?
C017 C01D C00U 120.9(14) . . ?
C017 C01D H01L 119.6 . . ?
C00K C01E H01M 109.5 . . ?
C00K C01E H01N 109.5 . . ?
C00K C01E H01O 109.5 . . ?
H01M C01E H01N 109.5 . . ?
H01M C01E H01O 109.5 . . ?
H01N C01E H01O 109.5 . . ?
C013 C01F H01P 120.2 . . ?
C01G C01F C013 119.5(11) . . ?
C01G C01F H01P 120.2 . . ?
C00S C01G H01Q 119.9 . . ?
C01F C01G C00S 120.3(11) . . ?
C01F C01G H01Q 119.9 . . ?
C00N C01I H01R 120.4 . . ?
C01A C01I C00N 119.2(13) . . ?
C01A C01I H01R 120.4 . . ?
C00N C01J C01C 118.2(13) . . ?
C00N C01J H01S 120.9 . . ?
C01C C01J H01S 120.9 . . ?
C017 C01K C019 121.3(14) . . ?
C017 C01K H01T 119.4 . . ?
C019 C01K H01T 119.4 . . ?
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 Ru2 2.2853(16) . ?
Ru1 N5 1.991(8) . ?
Ru1 O1 2.095(7) . ?
Ru1 N1 1.989(8) . ?
Ru1 N3 1.979(8) . ?
Ru2 Cl1 2.047(6) . ?
Ru2 O2 2.075(7) . ?
Ru2 N4 2.063(8) . ?
Ru2 N6 2.071(8) . ?
Ru2 N2 2.067(8) . ?
P1 F5 1.576(9) . ?
P1 F6 1.545(10) . ?
P1 F3 1.534(11) . ?
P1 F1 1.498(13) . ?
P1 F4 1.520(13) . ?
P1 F2 1.552(11) . ?
N5 C00E 1.376(12) . ?
N5 C00H 1.415(12) . ?
O1 C00J 1.275(13) . ?
O2 C00J 1.272(12) . ?
N4 C00M 1.349(12) . ?
N4 C00T 1.355(12) . ?
N1 C00N 1.435(13) . ?
N1 C010 1.370(13) . ?
N6 C00E 1.364(12) . ?
N6 C016 1.375(12) . ?
N3 C00M 1.360(12) . ?
N3 C015 1.436(12) . ?
N2 C00I 1.382(12) . ?
N2 C010 1.350(12) . ?
C00E C00V 1.408(14) . ?
C00G H00G 0.9300 . ?
C00G C00H 1.374(14) . ?
C00G C00S 1.380(15) . ?
C00H C013 1.388(15) . ?
C00I H00I 0.9300 . ?
C00I C00Y 1.325(14) . ?
C00J C014 1.497(15) . ?
C00K C00L 1.347(15) . ?
C00K C00Y 1.438(16) . ?
C00K C01E 1.504(14) . ?
C00L H00L 0.9300 . ?
C00L C010 1.406(14) . ?
C00M C00R 1.423(14) . ?
C00N C01I 1.391(16) . ?
C00N C01J 1.384(16) . ?
C00O C00R 1.356(14) . ?
C00O C00W 1.399(16) . ?
C00O C011 1.531(15) . ?
C00Q C00V 1.388(15) . ?
C00Q C00Z 1.395(16) . ?
C00Q C01B 1.497(14) . ?
C00R H00R 0.9300 . ?
C00S H00S 0.9300 . ?
C00S C01G 1.371(19) . ?
C00T H00T 0.9300 . ?
C00T C00W 1.370(14) . ?
C00U H00U 0.9300 . ?
C00U C015 1.380(15) . ?
C00U C01D 1.368(17) . ?
C00V H00V 0.9300 . ?
C00W H00W 0.9300 . ?
C00X H00X 0.9300 . ?
C00X C01A 1.39(2) . ?
C00X C01C 1.32(2) . ?
C00Y H00Y 0.9300 . ?
C00Z H00Z 0.9300 . ?
C00Z C016 1.365(14) . ?
C011 H01A 0.9600 . ?
C011 H01B 0.9600 . ?
C011 H01C 0.9600 . ?
O012 H01U 0.8503 . ?
O012 H01V 0.8502 . ?
C013 H013 0.9300 . ?
C013 C01F 1.390(15) . ?
C014 H01D 0.9600 . ?
C014 H01E 0.9600 . ?
C014 H01F 0.9600 . ?
C015 C019 1.365(15) . ?
C016 H016 0.9300 . ?
C017 H017 0.9300 . ?
C017 C01D 1.32(2) . ?
C017 C01K 1.37(2) . ?
C019 H019 0.9300 . ?
C019 C01K 1.409(18) . ?
C01A H01G 0.9300 . ?
C01A C01I 1.385(18) . ?
C01B H01H 0.9600 . ?
C01B H01I 0.9600 . ?
C01B H01J 0.9600 . ?
C01C H01K 0.9300 . ?
C01C C01J 1.385(19) . ?
C01D H01L 0.9300 . ?
C01E H01M 0.9600 . ?
C01E H01N 0.9600 . ?
C01E H01O 0.9600 . ?
C01F H01P 0.9300 . ?
C01F C01G 1.357(17) . ?
C01G H01Q 0.9300 . ?
C01I H01R 0.9300 . ?
C01J H01S 0.9300 . ?
C01K H01T 0.9300 . ?
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 N5 C00E N6 11.8(11) . . . . ?
Ru1 N5 C00E C00V -162.1(8) . . . . ?
Ru1 N5 C00H C00G -127.5(9) . . . . ?
Ru1 N5 C00H C013 44.1(12) . . . . ?
Ru1 O1 C00J O2 11.4(13) . . . . ?
Ru1 O1 C00J C014 -169.8(8) . . . . ?
Ru1 N1 C00N C01I 52.8(11) . . . . ?
Ru1 N1 C00N C01J -118.7(9) . . . . ?
Ru1 N1 C010 N2 6.2(13) . . . . ?
Ru1 N1 C010 C00L -176.5(8) . . . . ?
Ru1 N3 C00M N4 8.3(12) . . . . ?
Ru1 N3 C00M C00R -171.6(7) . . . . ?
Ru1 N3 C015 C00U -100.3(10) . . . . ?
Ru1 N3 C015 C019 74.9(11) . . . . ?
Ru2 O2 C00J O1 -3.7(13) . . . . ?
Ru2 O2 C00J C014 177.5(8) . . . . ?
Ru2 N4 C00M N3 1.6(11) . . . . ?
Ru2 N4 C00M C00R -178.5(7) . . . . ?
Ru2 N4 C00T C00W 178.9(8) . . . . ?
Ru2 N6 C00E N5 1.4(12) . . . . ?
Ru2 N6 C00E C00V 175.6(7) . . . . ?
Ru2 N6 C016 C00Z -175.0(8) . . . . ?
Ru2 N2 C00I C00Y -179.0(9) . . . . ?
Ru2 N2 C010 N1 -2.3(12) . . . . ?
Ru2 N2 C010 C00L -179.7(7) . . . . ?
N5 C00E C00V C00Q 175.3(10) . . . . ?
N5 C00H C013 C01F -173.7(10) . . . . ?
N4 C00M C00R C00O -1.0(15) . . . . ?
N4 C00T C00W C00O 0.1(16) . . . . ?
N1 C00N C01I C01A -173.8(11) . . . . ?
N1 C00N C01J C01C 175.1(10) . . . . ?
N6 C00E C00V C00Q 1.6(15) . . . . ?
N3 C00M C00R C00O 178.9(9) . . . . ?
N3 C015 C019 C01K -175.1(11) . . . . ?
N2 C00I C00Y C00K -2.0(17) . . . . ?
C00E N5 C00H C00G 43.1(14) . . . . ?
C00E N5 C00H C013 -145.3(10) . . . . ?
C00E N6 C016 C00Z 2.9(16) . . . . ?
C00G C00H C013 C01F -1.9(17) . . . . ?
C00G C00S C01G C01F -1(2) . . . . ?
C00H N5 C00E N6 -158.7(9) . . . . ?
C00H N5 C00E C00V 27.4(14) . . . . ?
C00H C00G C00S C01G -0.4(19) . . . . ?
C00H C013 C01F C01G 1.0(19) . . . . ?
C00I N2 C010 N1 178.6(8) . . . . ?
C00I N2 C010 C00L 1.1(15) . . . . ?
C00K C00L C010 N1 -177.5(10) . . . . ?
C00K C00L C010 N2 -0.3(16) . . . . ?
C00L C00K C00Y C00I 2.8(17) . . . . ?
C00M N4 C00T C00W 0.8(15) . . . . ?
C00M N3 C015 C00U 64.9(13) . . . . ?
C00M N3 C015 C019 -120.0(11) . . . . ?
C00N N1 C010 N2 -172.5(9) . . . . ?
C00N N1 C010 C00L 4.9(16) . . . . ?
C00Q C00Z C016 N6 -2.7(17) . . . . ?
C00R C00O C00W C00T -1.4(16) . . . . ?
C00S C00G C00H N5 173.0(10) . . . . ?
C00S C00G C00H C013 1.5(17) . . . . ?
C00T N4 C00M N3 179.7(8) . . . . ?
C00T N4 C00M C00R -0.3(14) . . . . ?
C00U C015 C019 C01K 0.0(17) . . . . ?
C00V C00Q C00Z C016 1.8(17) . . . . ?
C00W C00O C00R C00M 1.9(16) . . . . ?
C00X C01A C01I C00N 0(2) . . . . ?
C00X C01C C01J C00N -3(2) . . . . ?
C00Y C00K C00L C010 -1.7(17) . . . . ?
C00Z C00Q C00V C00E -1.3(16) . . . . ?
C010 N1 C00N C01I -128.4(11) . . . . ?
C010 N1 C00N C01J 60.2(14) . . . . ?
C010 N2 C00I C00Y 0.1(16) . . . . ?
C011 C00O C00R C00M -177.5(10) . . . . ?
C011 C00O C00W C00T 177.9(11) . . . . ?
C013 C01F C01G C00S 0(2) . . . . ?
C015 N3 C00M N4 -156.0(9) . . . . ?
C015 N3 C00M C00R 24.1(14) . . . . ?
C015 C00U C01D C017 3(2) . . . . ?
C015 C019 C01K C017 -1(2) . . . . ?
C016 N6 C00E N5 -176.5(9) . . . . ?
C016 N6 C00E C00V -2.3(14) . . . . ?
C01A C00X C01C C01J 1(2) . . . . ?
C01B C00Q C00V C00E -175.9(10) . . . . ?
C01B C00Q C00Z C016 176.3(11) . . . . ?
C01C C00X C01A C01I 1(2) . . . . ?
C01D C00U C015 N3 174.1(10) . . . . ?
C01D C00U C015 C019 -1.1(17) . . . . ?
C01D C017 C01K C019 3(2) . . . . ?
C01E C00K C00L C010 178.8(11) . . . . ?
C01E C00K C00Y C00I -177.6(11) . . . . ?
C01I C00N C01J C01C 3.8(17) . . . . ?
C01J C00N C01I C01A -2.3(17) . . . . ?
C01K C017 C01D C00U -4(2) . . . . ?
