#------------------------------------------------------------------------------
#$Date: 2019-11-23 15:14:41 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233788 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/59/7235961.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_7235961
loop_
_publ_author_name
'Ru, Jing'
'Zong, Tian-Xiang'
'Ge, Jing-Yuan'
'Yao, Min-Xia'
'Zuo, Jing-Lin'
_publ_section_title
;
 The new dicyanoruthenium(iii) building block with
 2′-hydroxyacetophenone imine for heterobimetallic complexes
;
_journal_issue                   113
_journal_name_full               'RSC Advances'
_journal_page_first              93470
_journal_paper_doi               10.1039/C5RA15752H
_journal_volume                  5
_journal_year                    2015
_chemical_formula_sum            'C48 H48 Cu N12 O4 Ru2'
_chemical_formula_weight         1122.66
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-07-21 deposited with the CCDC.
2015-11-04 downloaded from the CCDC.
;
_cell_angle_alpha                103.509(2)
_cell_angle_beta                 102.368(2)
_cell_angle_gamma                94.169(2)
_cell_formula_units_Z            1
_cell_length_a                   9.9611(13)
_cell_length_b                   12.0243(16)
_cell_length_c                   12.4374(17)
_cell_measurement_reflns_used    7414
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      2.39
_cell_volume                     1403.0(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_sigmaI/netI    0.0449
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12504
_diffrn_reflns_theta_full        27.42
_diffrn_reflns_theta_max         27.42
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    0.956
_exptl_absorpt_correction_T_max  0.8173
_exptl_absorpt_correction_T_min  0.7824
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            dark-blue
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             569
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_platon_squeeze_details
;
;
_refine_diff_density_max         0.610
_refine_diff_density_min         -0.895
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         6244
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0419
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0866P)²+3.4616P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1460
_refine_ls_wR_factor_ref         0.1516
_reflns_number_gt                5740
_reflns_number_total             6244
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra15752h2.cif
_cod_data_source_block           20140414b
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7235961
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1367(5) 0.6801(5) 0.5301(6) 0.0508(13) Uani 1 1 d . . .
H1A H 0.0612 0.6326 0.5403 0.076 Uiso 1 1 calc R . .
H1B H 0.1012 0.7268 0.4803 0.076 Uiso 1 1 calc R . .
H1C H 0.1864 0.7290 0.6025 0.076 Uiso 1 1 calc R . .
C2 C 0.2324(5) 0.6052(4) 0.4788(4) 0.0365(10) Uani 1 1 d . . .
C3 C 0.1841(5) 0.5345(4) 0.3598(5) 0.0437(12) Uani 1 1 d . B .
C4 C 0.0451(7) 0.5318(5) 0.3040(7) 0.071(2) Uani 1 1 d . . .
H4 H -0.0204 0.5633 0.3412 0.085 Uiso 1 1 calc R A 1
C5 C 0.0104(15) 0.4714(13) 0.1751(14) 0.052(4) Uani 0.59(4) 1 d PU B 1
H5C H -0.0787 0.4712 0.1327 0.062 Uiso 0.59(4) 1 calc PR B 1
C6 C 0.109(2) 0.4147(17) 0.1158(15) 0.041(4) Uani 0.41(4) 1 d PU B 1
H6A H 0.0886 0.3793 0.0383 0.049 Uiso 0.41(4) 1 calc PR B 1
C5' C -0.030(2) 0.4717(13) 0.2138(19) 0.045(5) Uani 0.41(4) 1 d PU B 2
H5'A H -0.1260 0.4585 0.1955 0.054 Uiso 0.41(4) 1 calc PR B 2
C6' C 0.063(2) 0.4238(11) 0.1394(15) 0.047(4) Uani 0.59(4) 1 d PU B 2
H6'A H 0.0232 0.3941 0.0621 0.057 Uiso 0.59(4) 1 calc PR B 2
C7 C 0.2196(7) 0.4196(4) 0.1801(4) 0.0566(17) Uani 1 1 d . . .
H7 H 0.2822 0.3780 0.1473 0.068 Uiso 1 1 calc R B 1
C8 C 0.2726(5) 0.4780(4) 0.2979(4) 0.0399(11) Uani 1 1 d . B .
C9 C 0.3587(4) 0.3661(3) 0.5032(3) 0.0271(8) Uani 1 1 d . . .
C10 C 0.0994(4) 1.1302(3) 0.7358(3) 0.0244(7) Uani 1 1 d . . .
C11 C 0.1862(5) 1.2286(4) 0.8054(4) 0.0337(9) Uani 1 1 d . . .
H11 H 0.1960 1.2933 0.7775 0.040 Uiso 1 1 calc R . .
C12 C 0.2581(5) 1.2325(4) 0.9148(4) 0.0394(10) Uani 1 1 d . . .
H12 H 0.3171 1.2984 0.9587 0.047 Uiso 1 1 calc R . .
C13 C 0.2420(5) 1.1376(4) 0.9589(4) 0.0393(10) Uani 1 1 d . . .
H13 H 0.2888 1.1401 1.0328 0.047 Uiso 1 1 calc R . .
C14 C 0.1565(4) 1.0401(4) 0.8925(3) 0.0315(8) Uani 1 1 d . . .
H14 H 0.1448 0.9778 0.9235 0.038 Uiso 1 1 calc R . .
C15 C 0.0860(4) 1.0310(3) 0.7795(3) 0.0237(7) Uani 1 1 d . . .
C16 C 0.0024(4) 1.0766(3) 0.2878(3) 0.0228(7) Uani 1 1 d . . .
C17 C 0.0386(5) 1.1673(4) 0.2292(4) 0.0329(9) Uani 1 1 d . . .
H17A H -0.0392 1.2086 0.2133 0.049 Uiso 1 1 calc R . .
H17B H 0.0613 1.1309 0.1592 0.049 Uiso 1 1 calc R . .
H17C H 0.1167 1.2201 0.2778 0.049 Uiso 1 1 calc R . .
C18 C 0.2002(4) 0.9685(3) 0.5498(3) 0.0226(7) Uani 1 1 d . . .
C19 C 0.4277(18) 0.8393(11) 0.2832(11) 0.023(3) Uani 0.38(3) 1 d P C 1
C20 C 0.3767(6) 0.7149(4) 0.2085(4) 0.0433(11) Uani 0.38(3) 1 d P C 1
H20A H 0.4116 0.6515 0.2297 0.052 Uiso 0.38(3) 1 calc PR C 1
C21 C 0.270(2) 0.7015(14) 0.1019(14) 0.065(5) Uani 0.62(3) 1 d P C 1
H21B H 0.2461 0.6300 0.0491 0.077 Uiso 0.62(3) 1 calc PR C 1
C22 C 0.2015(19) 0.8002(11) 0.0788(10) 0.051(3) Uani 0.62(3) 1 d P C 1
H22B H 0.1274 0.7905 0.0161 0.061 Uiso 0.62(3) 1 calc PR C 1
C23 C 0.2529(5) 0.9164(4) 0.1578(4) 0.0342(9) Uani 0.38(3) 1 d P C 1
H23A H 0.2128 0.9811 0.1450 0.041 Uiso 0.38(3) 1 calc PR C 1
C24 C 0.3741(15) 0.9266(9) 0.2613(9) 0.015(3) Uani 0.38(3) 1 d P C 1
N5 N 0.3700(3) 1.0256(3) 0.3585(3) 0.0259(7) Uani 0.38(3) 1 d P C 1
H5A H 0.2831 1.0276 0.3682 0.031 Uiso 0.38(3) 1 calc PR C 1
H5B H 0.3987 1.0928 0.3452 0.031 Uiso 0.38(3) 1 calc PR C 1
N6 N 0.4828(4) 0.8375(3) 0.4062(3) 0.0297(7) Uani 0.38(3) 1 d P C 1
H6B H 0.5660 0.8116 0.4153 0.036 Uiso 0.38(3) 1 calc PR C 1
H6C H 0.4241 0.7910 0.4273 0.036 Uiso 0.38(3) 1 calc PR C 1
C19' C 0.3755(17) 0.8175(10) 0.3000(9) 0.039(3) Uani 0.62(3) 1 d P C 2
C20' C 0.3767(6) 0.7149(4) 0.2085(4) 0.0433(11) Uani 0.62(3) 1 d P C 2
H20B H 0.4132 0.6491 0.2220 0.052 Uiso 0.62(3) 1 calc PR C 2
C21' C 0.309(3) 0.727(2) 0.084(2) 0.056(6) Uani 0.38(3) 1 d P C 2
H21A H 0.3073 0.6644 0.0229 0.067 Uiso 0.38(3) 1 calc PR C 2
C22' C 0.263(3) 0.8072(17) 0.0624(15) 0.042(4) Uani 0.38(3) 1 d P C 2
H22A H 0.2303 0.8070 -0.0135 0.051 Uiso 0.38(3) 1 calc PR C 2
C23' C 0.2529(5) 0.9164(4) 0.1578(4) 0.0342(9) Uani 0.62(3) 1 d P C 2
H23B H 0.2128 0.9791 0.1394 0.041 Uiso 0.62(3) 1 calc PR C 2
N5' N 0.3700(3) 1.0256(3) 0.3585(3) 0.0259(7) Uani 0.62(3) 1 d P C 2
H5'B H 0.3020 1.0648 0.3791 0.031 Uiso 0.62(3) 1 calc PR C 2
H5'C H 0.4176 1.0679 0.3247 0.031 Uiso 0.62(3) 1 calc PR C 2
C24' C 0.3102(16) 0.9159(8) 0.2794(7) 0.038(3) Uani 0.62(3) 1 d P C 2
N6' N 0.4828(4) 0.8375(3) 0.4062(3) 0.0297(7) Uani 0.62(3) 1 d P C 2
H6'B H 0.5647 0.8234 0.3898 0.036 Uiso 0.62(3) 1 calc PR C 2
H6'C H 0.4612 0.7885 0.4465 0.036 Uiso 0.62(3) 1 calc PR C 2
Cu1 Cu 0.5000 1.0000 0.5000 0.02189(16) Uani 1 2 d S . .
N1 N 0.3565(4) 0.6069(3) 0.5369(3) 0.0302(7) Uani 1 1 d . . .
H1 H 0.3825 0.6600 0.5996 0.036 Uiso 1 1 calc R . .
N2 N 0.2778(4) 0.2925(3) 0.5008(4) 0.0370(8) Uani 1 1 d . . .
N3 N 0.0479(3) 1.0969(3) 0.3953(3) 0.0214(6) Uani 1 1 d . . .
H3 H 0.1054 1.1586 0.4275 0.026 Uiso 1 1 calc R . .
N4 N 0.3110(4) 0.9484(4) 0.5790(3) 0.0336(8) Uani 1 1 d . C .
O1 O 0.4074(3) 0.4790(3) 0.3370(2) 0.0339(7) Uani 1 1 d . . .
O2 O 0.0318(3) 1.1353(2) 0.6331(2) 0.0246(5) Uani 1 1 d . . .
Ru1 Ru 0.0000 1.0000 0.5000 0.01726(12) Uani 1 2 d S . .
Ru2 Ru 0.5000 0.5000 0.5000 0.02258(13) Uani 1 2 d S . .
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'
Cu Cu 0.3201 1.2651 '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
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
N1 C2 C3 121.2(4) . .
N1 C2 C1 119.7(5) . .
C3 C2 C1 119.1(4) . .
C4 C3 C8 118.6(5) . .
C4 C3 C2 117.9(6) . .
C8 C3 C2 123.2(4) . .
C5' C4 C3 133.4(12) . .
C5' C4 C5 25.5(10) . .
C3 C4 C5 114.0(9) . .
C5' C4 H4 101.4 . .
C3 C4 H4 123.0 . .
C5 C4 H4 123.0 . .
C6 C5 C4 124.2(11) . .
C6 C5 H5C 117.9 . .
C4 C5 H5C 117.9 . .
C7 C6 C5 111.5(14) . .
C7 C6 H6A 124.3 . .
C5 C6 H6A 124.2 . .
C4 C5' C6' 107.4(17) . .
C4 C5' H5'A 126.3 . .
C6' C5' H5'A 126.3 . .
C5' C6' C7 125.4(12) . .
C5' C6' H6'A 117.3 . .
C7 C6' H6'A 117.3 . .
C6 C7 C8 131.8(12) . .
C6 C7 C6' 20.8(8) . .
C8 C7 C6' 112.4(10) . .
C6 C7 H7 114.1 . .
C8 C7 H7 114.1 . .
C6' C7 H7 132.7 . .
O1 C8 C3 125.4(4) . .
O1 C8 C7 114.9(5) . .
C3 C8 C7 119.5(5) . .
N2 C9 Ru2 177.3(4) . .
O2 C10 C11 117.6(4) . .
O2 C10 C15 123.8(3) . .
C11 C10 C15 118.5(4) . .
C12 C11 C10 121.8(4) . .
C12 C11 H11 119.1 . .
C10 C11 H11 119.1 . .
C11 C12 C13 119.8(4) . .
C11 C12 H12 120.1 . .
C13 C12 H12 120.1 . .
C14 C13 C12 119.5(4) . .
C14 C13 H13 120.2 . .
C12 C13 H13 120.2 . .
C13 C14 C15 122.4(4) . .
C13 C14 H14 118.8 . .
C15 C14 H14 118.8 . .
C14 C15 C10 117.8(4) . .
C14 C15 C16 119.8(4) . 2_576
C10 C15 C16 122.4(3) . 2_576
N3 C16 C15 121.9(3) . 2_576
N3 C16 C17 118.5(4) . .
C15 C16 C17 119.5(3) 2_576 .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
N4 C18 Ru1 177.9(3) . .
C24 C19 N6 119.4(11) . .
C24 C19 C20 122.9(10) . .
N6 C19 C20 110.0(9) . .
C21 C20 C19 117.0(8) . .
C21 C20 H20A 121.5 . .
C19 C20 H20A 121.5 . .
C20 C21 C22 120.3(11) . .
C20 C21 H21B 119.8 . .
C22 C21 H21B 119.8 . .
C23 C22 C21 118.7(10) . .
C23 C22 H22B 120.6 . .
C21 C22 H22B 120.6 . .
C22 C23 C24 118.2(7) . .
C22 C23 H23A 120.9 . .
C24 C23 H23A 120.9 . .
C19 C24 N5 118.5(9) . .
C19 C24 C23 122.3(9) . .
N5 C24 C23 111.8(7) . .
C24 N5 Cu1 106.5(4) . .
C24 N5 H5A 110.4 . .
Cu1 N5 H5A 110.4 . .
C24 N5 H5B 110.4 . .
Cu1 N5 H5B 110.4 . .
H5A N5 H5B 108.6 . .
C19 N6 Cu1 106.7(5) . .
C19 N6 H6B 110.4 . .
Cu1 N6 H6B 110.4 . .
C19 N6 H6C 110.4 . .
Cu1 N6 H6C 110.4 . .
H6B N6 H6C 108.6 . .
C22' C21' H21A 117.2 . .
C21' C22' H22A 118.9 . .
N6 Cu1 N6' 180.000(1) . 2_676
N6 Cu1 N6 180.000(1) . 2_676
N6' Cu1 N6 0.0(3) 2_676 2_676
N6 Cu1 N5' 95.38(13) . 2_676
N6' Cu1 N5' 84.62(13) 2_676 2_676
N6 Cu1 N5' 84.62(13) 2_676 2_676
N6 Cu1 N5 95.38(13) . 2_676
N6' Cu1 N5 84.62(13) 2_676 2_676
N6 Cu1 N5 84.62(13) 2_676 2_676
N5' Cu1 N5 0.00(19) 2_676 2_676
N6 Cu1 N5 84.62(13) . .
N6' Cu1 N5 95.38(13) 2_676 .
N6 Cu1 N5 95.38(13) 2_676 .
N5' Cu1 N5 180.000(1) 2_676 .
N5 Cu1 N5 180.000(1) 2_676 .
N6 Cu1 N4 90.49(15) . .
N6' Cu1 N4 89.51(15) 2_676 .
N6 Cu1 N4 89.51(15) 2_676 .
N5' Cu1 N4 86.96(13) 2_676 .
N5 Cu1 N4 86.96(13) 2_676 .
N5 Cu1 N4 93.04(13) . .
N6 Cu1 N4 89.51(15) . 2_676
N6' Cu1 N4 90.49(15) 2_676 2_676
N6 Cu1 N4 90.49(15) 2_676 2_676
N5' Cu1 N4 93.04(13) 2_676 2_676
N5 Cu1 N4 93.04(13) 2_676 2_676
N5 Cu1 N4 86.96(13) . 2_676
N4 Cu1 N4 180.000(1) . 2_676
C2 N1 Ru2 128.6(3) . .
C2 N1 H1 115.7 . .
Ru2 N1 H1 115.7 . .
C16 N3 Ru1 127.5(3) . .
C16 N3 H3 116.2 . .
Ru1 N3 H3 116.2 . .
C18 N4 Cu1 123.6(3) . .
C8 O1 Ru2 124.4(3) . .
C10 O2 Ru1 121.2(2) . .
O2 Ru1 O2 180.000(1) . 2_576
O2 Ru1 N3 86.77(12) . 2_576
O2 Ru1 N3 93.23(12) 2_576 2_576
O2 Ru1 N3 93.23(12) . .
O2 Ru1 N3 86.77(12) 2_576 .
N3 Ru1 N3 180.00(13) 2_576 .
O2 Ru1 C18 89.66(13) . 2_576
O2 Ru1 C18 90.34(13) 2_576 2_576
N3 Ru1 C18 93.32(13) 2_576 2_576
N3 Ru1 C18 86.68(13) . 2_576
O2 Ru1 C18 90.34(13) . .
O2 Ru1 C18 89.66(13) 2_576 .
N3 Ru1 C18 86.68(13) 2_576 .
N3 Ru1 C18 93.32(13) . .
C18 Ru1 C18 180.000(1) 2_576 .
O1 Ru2 O1 180.000(1) 2_666 .
O1 Ru2 N1 86.78(14) 2_666 2_666
O1 Ru2 N1 93.22(14) . 2_666
O1 Ru2 N1 93.22(14) 2_666 .
O1 Ru2 N1 86.78(14) . .
N1 Ru2 N1 180.000(1) 2_666 .
O1 Ru2 C9 91.78(14) 2_666 .
O1 Ru2 C9 88.22(14) . .
N1 Ru2 C9 93.21(15) 2_666 .
N1 Ru2 C9 86.79(15) . .
O1 Ru2 C9 88.22(14) 2_666 2_666
O1 Ru2 C9 91.78(14) . 2_666
N1 Ru2 C9 86.79(15) 2_666 2_666
N1 Ru2 C9 93.21(15) . 2_666
C9 Ru2 C9 180.0 . 2_666
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.498(7) .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C2 N1 1.288(6) .
C2 C3 1.480(7) .
C3 C4 1.404(7) .
C3 C8 1.402(8) .
C4 C5' 1.233(17) .
C4 C5 1.549(19) .
C4 H4 0.9300 .
C5 C6 1.47(4) .
C5 H5C 0.9300 .
C6 C7 1.20(2) .
C6 H6A 0.9300 .
C5' C6' 1.50(5) .
C5' H5'A 0.9300 .
C6' C7 1.54(2) .
C6' H6'A 0.9300 .
C7 C8 1.433(6) .
C7 H7 0.9300 .
C8 O1 1.325(6) .
C9 N2 1.143(6) .
C9 Ru2 2.073(4) .
C10 O2 1.328(5) .
C10 C11 1.396(6) .
C10 C15 1.431(5) .
C11 C12 1.383(6) .
C11 H11 0.9300 .
C12 C13 1.390(7) .
C12 H12 0.9300 .
C13 C14 1.371(6) .
C13 H13 0.9300 .
C14 C15 1.406(5) .
C14 H14 0.9300 .
C15 C16 1.470(5) 2_576
C16 N3 1.274(5) .
C16 C15 1.470(5) 2_576
C16 C17 1.509(5) .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 N4 1.147(5) .
C18 Ru1 2.048(4) .
C19 C24 1.270(16) .
C19 N6 1.517(13) .
C19 C20 1.548(14) .
C20 C21 1.479(16) .
C20 H20A 0.9300 .
C21 C22 1.47(2) .
C21 H21B 0.9300 .
C22 C23 1.490(12) .
C22 H22B 0.9300 .
C23 C24 1.539(10) .
C23 H23A 0.9300 .
C24 N5 1.495(11) .
N5 Cu1 2.051(3) .
N5 H5A 0.9000 .
N5 H5B 0.9000 .
N6 Cu1 2.002(4) .
N6 H6B 0.9000 .
N6 H6C 0.9000 .
C19' C24' 1.439(13) .
C21' C22' 1.16(4) .
C21' H21A 0.9300 .
C22' H22A 0.9300 .
Cu1 N6' 2.002(4) 2_676
Cu1 N6 2.002(4) 2_676
Cu1 N5' 2.051(3) 2_676
Cu1 N5 2.051(3) 2_676
Cu1 N4 2.410(4) .
Cu1 N4 2.410(4) 2_676
N1 Ru2 2.044(3) .
N1 H1 0.8600 .
N3 Ru1 2.044(3) .
N3 H3 0.8600 .
O1 Ru2 1.987(3) .
O2 Ru1 1.982(3) .
Ru1 O2 1.982(3) 2_576
Ru1 N3 2.044(3) 2_576
Ru1 C18 2.048(4) 2_576
Ru2 O1 1.987(3) 2_666
Ru2 N1 2.044(3) 2_666
Ru2 C9 2.073(4) 2_666
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_4
N1 C2 C3 C4 176.4(5) . .
C1 C2 C3 C4 -6.6(7) . .
N1 C2 C3 C8 -8.7(7) . .
C1 C2 C3 C8 168.4(4) . .
C8 C3 C4 C5' 16(2) . .
C2 C3 C4 C5' -168.7(17) . .
C8 C3 C4 C5 -4.1(10) . .
C2 C3 C4 C5 171.1(7) . .
C5' C4 C5 C6 -140(3) . .
C3 C4 C5 C6 4.0(18) . .
C4 C5 C6 C7 1(2) . .
C3 C4 C5' C6' -23(2) . .
C5 C4 C5' C6' 24.3(18) . .
C4 C5' C6' C7 17(2) . .
C5 C6 C7 C8 -6(2) . .
C5 C6 C7 C6' 18(2) . .
C5' C6' C7 C6 -167(4) . .
C5' C6' C7 C8 -5.9(16) . .
C4 C3 C8 O1 175.7(5) . .
C2 C3 C8 O1 0.8(7) . .
C4 C3 C8 C7 0.3(7) . .
C2 C3 C8 C7 -174.6(4) . .
C6 C7 C8 O1 -169.8(14) . .
C6' C7 C8 O1 -178.8(6) . .
C6 C7 C8 C3 6.1(15) . .
C6' C7 C8 C3 -2.8(8) . .
O2 C10 C11 C12 178.3(4) . .
C15 C10 C11 C12 -0.4(7) . .
C10 C11 C12 C13 -1.6(8) . .
C11 C12 C13 C14 1.1(8) . .
C12 C13 C14 C15 1.5(7) . .
C13 C14 C15 C10 -3.4(6) . .
C13 C14 C15 C16 179.0(4) . 2_576
O2 C10 C15 C14 -175.8(4) . .
C11 C10 C15 C14 2.8(6) . .
O2 C10 C15 C16 1.7(6) . 2_576
C11 C10 C15 C16 -179.6(4) . 2_576
C24 C19 C20 C21 6(2) . .
N6 C19 C20 C21 154.9(11) . .
C19 C20 C21 C22 -9(2) . .
C20 C21 C22 C23 7(2) . .
C21 C22 C23 C24 -1(2) . .
N6 C19 C24 N5 1.1(16) . .
C20 C19 C24 N5 147.4(15) . .
N6 C19 C24 C23 -146.3(14) . .
C20 C19 C24 C23 0.0(18) . .
C22 C23 C24 C19 -2.5(19) . .
C22 C23 C24 N5 -151.9(8) . .
C19 C24 N5 Cu1 13.6(12) . .
C23 C24 N5 Cu1 164.2(7) . .
C24 C19 N6 Cu1 -15.6(14) . .
C20 C19 N6 Cu1 -165.9(8) . .
C19 N6 Cu1 N6' -24(100) . 2_676
C19 N6 Cu1 N6 -24(100) . 2_676
C19 N6 Cu1 N5' -162.5(8) . 2_676
C19 N6 Cu1 N5 -162.5(8) . 2_676
C19 N6 Cu1 N5 17.5(8) . .
C19 N6 Cu1 N4 110.5(8) . .
C19 N6 Cu1 N4 -69.5(8) . 2_676
C24 N5 Cu1 N6 -17.2(7) . .
C24 N5 Cu1 N6' 162.8(7) . 2_676
C24 N5 Cu1 N6 162.8(7) . 2_676
C24 N5 Cu1 N5' 78(100) . 2_676
C24 N5 Cu1 N5 78(100) . 2_676
C24 N5 Cu1 N4 -107.4(7) . .
C24 N5 Cu1 N4 72.6(7) . 2_676
C3 C2 N1 Ru2 -12.4(6) . .
C1 C2 N1 Ru2 170.6(3) . .
C15 C16 N3 Ru1 -5.9(5) 2_576 .
C17 C16 N3 Ru1 172.9(3) . .
Ru1 C18 N4 Cu1 160(10) . .
N6 Cu1 N4 C18 -101.8(4) . .
N6' Cu1 N4 C18 78.2(4) 2_676 .
N6 Cu1 N4 C18 78.2(4) 2_676 .
N5' Cu1 N4 C18 162.8(4) 2_676 .
N5 Cu1 N4 C18 162.8(4) 2_676 .
N5 Cu1 N4 C18 -17.2(4) . .
N4 Cu1 N4 C18 22(100) 2_676 .
C3 C8 O1 Ru2 27.2(6) . .
C7 C8 O1 Ru2 -157.1(3) . .
C11 C10 O2 Ru1 143.5(3) . .
C15 C10 O2 Ru1 -37.8(5) . .
C10 O2 Ru1 O2 -127(100) . 2_576
C10 O2 Ru1 N3 42.9(3) . 2_576
C10 O2 Ru1 N3 -137.1(3) . .
C10 O2 Ru1 C18 136.2(3) . 2_576
C10 O2 Ru1 C18 -43.8(3) . .
C16 N3 Ru1 O2 -151.3(3) . .
C16 N3 Ru1 O2 28.7(3) . 2_576
C16 N3 Ru1 N3 15(100) . 2_576
C16 N3 Ru1 C18 -61.8(3) . 2_576
C16 N3 Ru1 C18 118.2(3) . .
N4 C18 Ru1 O2 100(10) . .
N4 C18 Ru1 O2 -80(10) . 2_576
N4 C18 Ru1 N3 14(10) . 2_576
N4 C18 Ru1 N3 -166(10) . .
N4 C18 Ru1 C18 -153(100) . 2_576
C8 O1 Ru2 O1 174(100) . 2_666
C8 O1 Ru2 N1 146.0(3) . 2_666
C8 O1 Ru2 N1 -34.0(3) . .
C8 O1 Ru2 C9 52.9(3) . .
C8 O1 Ru2 C9 -127.1(3) . 2_666
C2 N1 Ru2 O1 -152.1(4) . 2_666
C2 N1 Ru2 O1 27.9(4) . .
C2 N1 Ru2 N1 51(100) . 2_666
C2 N1 Ru2 C9 -60.5(4) . .
C2 N1 Ru2 C9 119.5(4) . 2_666
N2 C9 Ru2 O1 169(8) . 2_666
N2 C9 Ru2 O1 -11(8) . .
N2 C9 Ru2 N1 -105(8) . 2_666
N2 C9 Ru2 N1 75(8) . .
N2 C9 Ru2 C9 -45(100) . 2_666
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.785 1.000 304 72 ' '
