#------------------------------------------------------------------------------
#$Date: 2019-11-23 15:14:41 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233788 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/59/7235963.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_7235963
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            'C46 H34 Mn N6 O4 Ru'
_chemical_formula_weight         890.80
_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                82.361(4)
_cell_angle_beta                 78.858(4)
_cell_angle_gamma                67.126(3)
_cell_formula_units_Z            2
_cell_length_a                   11.680(3)
_cell_length_b                   13.560(3)
_cell_length_c                   17.386(4)
_cell_measurement_reflns_used    3711
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.140
_cell_measurement_theta_min      2.393
_cell_volume                     2484.2(10)
_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, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0188
_diffrn_reflns_av_sigmaI/netI    0.0399
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13903
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.20
_exptl_absorpt_coefficient_mu    0.600
_exptl_absorpt_correction_T_max  0.9260
_exptl_absorpt_correction_T_min  0.8945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            dark-green
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             906
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_platon_squeeze_details
;
;
_refine_diff_density_max         0.572
_refine_diff_density_min         -0.903
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         8712
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0904
_refine_ls_R_factor_gt           0.0654
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0732P)²+5.3092P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1728
_refine_ls_wR_factor_ref         0.1830
_reflns_number_gt                5667
_reflns_number_total             8712
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra15752h2.cif
_cod_data_source_block           20140825f
_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               7235963
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
Mn1 Mn 0.25156(8) 0.25114(7) 0.75195(5) 0.0395(2) Uani 1 1 d . A .
Ru1 Ru 0.0000 0.5000 1.0000 0.03572(19) Uani 1 2 d S . .
Ru2 Ru 0.5000 0.0000 0.5000 0.0419(2) Uani 1 2 d S . .
C1 C 0.1794(4) 0.4555(3) 1.1380(2) 0.0500(15) Uani 1 1 d G . .
C2 C 0.2340(4) 0.4521(3) 1.20312(19) 0.0627(19) Uani 1 1 d G . .
H2 H 0.2188 0.4117 1.2486 0.075 Uiso 1 1 calc R . .
C3 C 0.3113(4) 0.5092(4) 1.2002(3) 0.081(2) Uani 1 1 d G . .
H3 H 0.3478 0.5070 1.2438 0.098 Uiso 1 1 calc R . .
C4 C 0.3340(4) 0.5697(4) 1.1322(3) 0.089(3) Uani 1 1 d G . .
H4 H 0.3857 0.6080 1.1302 0.107 Uiso 1 1 calc R . .
C5 C 0.2794(4) 0.5731(3) 1.0671(2) 0.070(2) Uani 1 1 d G . .
H5 H 0.2946 0.6136 1.0215 0.084 Uiso 1 1 calc R . .
C6 C 0.2021(4) 0.5160(3) 1.0700(2) 0.0538(16) Uani 1 1 d G . .
C7 C 0.1134(6) 0.3824(4) 1.1413(3) 0.0470(14) Uani 1 1 d . . .
C8 C 0.1271(8) 0.2938(6) 1.2057(4) 0.081(2) Uani 1 1 d . . .
H8A H 0.0889 0.2470 1.1950 0.122 Uiso 1 1 calc R . .
H8B H 0.0864 0.3245 1.2552 0.122 Uiso 1 1 calc R . .
H8C H 0.2147 0.2537 1.2079 0.122 Uiso 1 1 calc R . .
C9 C 0.2445(7) 0.5377(5) 0.6292(4) 0.0592(17) Uani 1 1 d . . .
H9 H 0.3216 0.5330 0.6397 0.071 Uiso 1 1 calc R . .
C10 C 0.1786(8) 0.6228(6) 0.5840(4) 0.072(2) Uani 1 1 d . . .
H10 H 0.2106 0.6757 0.5642 0.086 Uiso 1 1 calc R . .
C11 C 0.0648(7) 0.6309(5) 0.5673(4) 0.0579(18) Uani 1 1 d . . .
C12 C -0.0068(8) 0.7238(5) 0.5194(4) 0.071(2) Uani 1 1 d . . .
H12 H 0.0253 0.7768 0.5006 0.085 Uiso 1 1 calc R . .
C13 C -0.1203(8) 0.7333(6) 0.5020(4) 0.080(2) Uani 1 1 d . . .
H13 H -0.1637 0.7925 0.4711 0.096 Uiso 1 1 calc R . .
C14 C -0.1702(7) 0.6587(6) 0.5287(4) 0.070 Uani 1 1 d . . .
H14 H -0.2460 0.6658 0.5146 0.084 Uiso 1 1 calc R . .
C15 C -0.1078(6) 0.5679(5) 0.5788(3) 0.057 Uani 1 1 d . . .
H15 H -0.1454 0.5190 0.5994 0.068 Uiso 1 1 calc R . .
C16 C 0.0135(6) 0.5532(6) 0.5968(4) 0.0587(17) Uani 1 1 d . . .
C17 C 0.0815(6) 0.4633(5) 0.6448(3) 0.0505(15) Uani 1 1 d . . .
C18 C 0.0351(6) 0.3803(5) 0.6741(3) 0.0500(15) Uani 1 1 d . A .
H18 H -0.0437 0.3904 0.6630 0.060 Uiso 1 1 calc R . .
C19 C 0.0266(9) 0.2177(8) 0.7394(7) 0.108(3) Uani 1 1 d . A 1
C20 C -0.0937(6) 0.2339(6) 0.7203(4) 0.0661(19) Uani 1 1 d . A 1
H20 H -0.1356 0.2916 0.6877 0.079 Uiso 1 1 calc R A 1
C21 C -0.1448(9) 0.1547(8) 0.7549(6) 0.108 Uani 1 1 d . A 1
H21 H -0.2255 0.1655 0.7470 0.130 Uiso 1 1 calc R A 1
C22 C -0.0845(9) 0.0657(9) 0.7982(7) 0.120(4) Uani 1 1 d . A 1
H22 H -0.1196 0.0140 0.8146 0.144 Uiso 1 1 calc R A 1
C23 C 0.0373(7) 0.0515(6) 0.8190(5) 0.073(2) Uani 1 1 d . A 1
H23 H 0.0783 -0.0043 0.8532 0.088 Uiso 1 1 calc R A 1
C24 C 0.0894(8) 0.1321(8) 0.7818(6) 0.103(3) Uani 1 1 d . A 1
C25 C 0.2835(6) 0.0423(5) 0.8346(4) 0.0542(16) Uani 1 1 d . A .
H25 H 0.2543 -0.0132 0.8500 0.065 Uiso 1 1 calc R . .
C26 C 0.4026(5) 0.0283(4) 0.8536(3) 0.0435(14) Uani 1 1 d . . .
C27 C 0.4758(6) -0.0710(4) 0.8957(3) 0.0491(15) Uani 1 1 d . . .
C28 C 0.4418(7) -0.1623(5) 0.9115(4) 0.068(2) Uani 1 1 d . . .
H28 H 0.3694 -0.1588 0.8946 0.082 Uiso 1 1 calc R . .
C29 C 0.5086(9) -0.2539(6) 0.9496(4) 0.082(2) Uani 1 1 d . . .
H29 H 0.4854 -0.3131 0.9556 0.098 Uiso 1 1 calc R . .
C30 C 0.6099(8) -0.2584(6) 0.9791(5) 0.078(2) Uani 1 1 d . . .
H30 H 0.6528 -0.3182 1.0097 0.093 Uiso 1 1 calc R . .
C31 C 0.6480(7) -0.1732(6) 0.9630(4) 0.074(2) Uani 1 1 d . . .
H31 H 0.7214 -0.1788 0.9796 0.089 Uiso 1 1 calc R . .
C32 C 0.5827(7) -0.0804(6) 0.9234(4) 0.0669(19) Uani 1 1 d . . .
C33 C 0.6228(6) 0.0069(5) 0.9063(4) 0.0603(18) Uani 1 1 d . . .
H33 H 0.6953 0.0010 0.9242 0.072 Uiso 1 1 calc R . .
C34 C 0.5629(5) 0.0972(5) 0.8659(3) 0.0499(15) Uani 1 1 d . . .
H34 H 0.5935 0.1523 0.8561 0.060 Uiso 1 1 calc R . .
C35 C 0.4522(5) 0.1077(5) 0.8384(3) 0.0473(14) Uani 1 1 d . A .
C36 C 0.2703(7) -0.1739(6) 0.6804(4) 0.070(2) Uani 1 1 d . . .
H36 H 0.3065 -0.2164 0.7225 0.084 Uiso 1 1 calc R . .
C37 C 0.1466(8) -0.1548(7) 0.6781(5) 0.083(2) Uani 1 1 d . . .
H37 H 0.1003 -0.1823 0.7185 0.100 Uiso 1 1 calc R . .
C38 C 0.0916(7) -0.0941(7) 0.6148(5) 0.077(2) Uani 1 1 d . . .
H38 H 0.0089 -0.0826 0.6112 0.092 Uiso 1 1 calc R . .
C39 C 0.1609(6) -0.0509(6) 0.5574(4) 0.0651(18) Uani 1 1 d . . .
H39 H 0.1226 -0.0072 0.5164 0.078 Uiso 1 1 calc R . .
C40 C 0.2877(5) -0.0711(5) 0.5591(4) 0.0486(14) Uani 1 1 d . . .
C41 C 0.3440(6) -0.1335(5) 0.6238(4) 0.0505(15) Uani 1 1 d . . .
C42 C 0.4760(6) -0.1634(5) 0.6299(4) 0.0537(16) Uani 1 1 d . . .
C43 C 0.5361(8) -0.2526(7) 0.6904(5) 0.095(3) Uani 1 1 d . . .
H43A H 0.6255 -0.2711 0.6813 0.142 Uiso 1 1 calc R . .
H43B H 0.5181 -0.3146 0.6854 0.142 Uiso 1 1 calc R . .
H43C H 0.5023 -0.2281 0.7423 0.142 Uiso 1 1 calc R . .
C44 C 0.0982(5) 0.3894(4) 0.9137(3) 0.0352(12) Uani 1 1 d . . .
C45 C 0.4072(5) 0.0977(5) 0.5922(4) 0.0518(16) Uani 1 1 d . A .
C46 C 0.1975(6) 0.4544(5) 0.6613(3) 0.0444(14) Uani 1 1 d . A .
N1 N 0.0450(4) 0.3852(3) 1.0905(2) 0.0411(11) Uani 1 1 d . . .
H1 H 0.0159 0.3351 1.0948 0.049 Uiso 1 1 calc R . .
N3 N 0.1455(5) 0.3384(4) 0.8641(3) 0.0460(12) Uani 1 1 d . . .
N4 N 0.0892(5) 0.2932(4) 0.7140(3) 0.0529(13) Uani 1 1 d . . .
N5 N 0.2125(5) 0.1271(5) 0.7974(4) 0.0641(15) Uani 1 1 d . . .
N6 N 0.3538(5) 0.1547(5) 0.6415(3) 0.0721(18) Uani 1 1 d . . .
N7 N 0.5456(5) -0.1196(4) 0.5836(3) 0.0556(14) Uani 1 1 d . . .
H7 H 0.6236 -0.1456 0.5894 0.067 Uiso 1 1 calc R . .
O1 O 0.1563(3) 0.5258(3) 1.0027(2) 0.0408(9) Uani 1 1 d . . .
O2 O 0.4017(3) 0.1989(3) 0.7958(2) 0.0465(10) Uani 1 1 d . . .
O3 O 0.2749(4) 0.3772(3) 0.7011(2) 0.0442(9) Uani 1 1 d . . .
O4 O 0.3461(4) -0.0272(4) 0.4980(2) 0.0616(12) 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'
Mn Mn 0.3368 0.7283 '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
O2 Mn1 O3 95.11(17) . .
O2 Mn1 N5 91.1(2) . .
O3 Mn1 N5 173.7(2) . .
O2 Mn1 N4 173.5(2) . .
O3 Mn1 N4 91.29(19) . .
N5 Mn1 N4 82.5(2) . .
O2 Mn1 N3 89.49(17) . .
O3 Mn1 N3 91.54(17) . .
N5 Mn1 N3 89.4(2) . .
N4 Mn1 N3 89.00(19) . .
O2 Mn1 N6 91.2(2) . .
O3 Mn1 N6 91.9(2) . .
N5 Mn1 N6 87.0(2) . .
N4 Mn1 N6 89.9(2) . .
N3 Mn1 N6 176.4(2) . .
O1 Ru1 O1 180.0 2_567 .
O1 Ru1 N1 88.89(17) 2_567 2_567
O1 Ru1 N1 91.11(17) . 2_567
O1 Ru1 N1 91.11(17) 2_567 .
O1 Ru1 N1 88.89(17) . .
N1 Ru1 N1 180.000(1) 2_567 .
O1 Ru1 C44 89.89(18) 2_567 .
O1 Ru1 C44 90.11(18) . .
N1 Ru1 C44 86.94(18) 2_567 .
N1 Ru1 C44 93.06(18) . .
O1 Ru1 C44 90.11(18) 2_567 2_567
O1 Ru1 C44 89.89(18) . 2_567
N1 Ru1 C44 93.06(18) 2_567 2_567
N1 Ru1 C44 86.94(18) . 2_567
C44 Ru1 C44 180.0(2) . 2_567
O4 Ru2 O4 180.0(2) . 2_656
O4 Ru2 N7 91.1(2) . 2_656
O4 Ru2 N7 88.9(2) 2_656 2_656
O4 Ru2 N7 88.9(2) . .
O4 Ru2 N7 91.1(2) 2_656 .
N7 Ru2 N7 180.000(1) 2_656 .
O4 Ru2 C45 90.0(2) . 2_656
O4 Ru2 C45 90.0(2) 2_656 2_656
N7 Ru2 C45 85.4(2) 2_656 2_656
N7 Ru2 C45 94.6(2) . 2_656
O4 Ru2 C45 90.0(2) . .
O4 Ru2 C45 90.0(2) 2_656 .
N7 Ru2 C45 94.6(2) 2_656 .
N7 Ru2 C45 85.4(2) . .
C45 Ru2 C45 180.0(2) 2_656 .
C2 C1 C6 120.0 . .
C2 C1 C7 117.0(4) . .
C6 C1 C7 122.5(4) . .
C1 C2 C3 120.0 . .
C1 C2 H2 120.0 . .
C3 C2 H2 120.0 . .
C2 C3 C4 120.0 . .
C2 C3 H3 120.0 . .
C4 C3 H3 120.0 . .
C5 C4 C3 120.0 . .
C5 C4 H4 120.0 . .
C3 C4 H4 120.0 . .
C6 C5 C4 120.0 . .
C6 C5 H5 120.0 . .
C4 C5 H5 120.0 . .
O1 C6 C5 113.8(3) . .
O1 C6 C1 126.2(3) . .
C5 C6 C1 120.0 . .
N1 C7 C1 124.3(5) . .
N1 C7 C8 115.6(6) . .
C1 C7 C8 120.0(6) . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C10 C9 C46 121.5(7) . .
C10 C9 H9 119.2 . .
C46 C9 H9 119.2 . .
C9 C10 C11 120.1(7) . .
C9 C10 H10 119.9 . .
C11 C10 H10 119.9 . .
C10 C11 C16 121.4(6) . .
C10 C11 C12 119.9(7) . .
C16 C11 C12 118.8(7) . .
C13 C12 C11 120.8(8) . .
C13 C12 H12 119.6 . .
C11 C12 H12 119.6 . .
C14 C13 C12 121.3(7) . .
C14 C13 H13 119.3 . .
C12 C13 H13 119.3 . .
C13 C14 C15 120.9(7) . .
C13 C14 H14 119.6 . .
C15 C14 H14 119.6 . .
C14 C15 C16 119.7(7) . .
C14 C15 H15 120.2 . .
C16 C15 H15 120.2 . .
C11 C16 C17 119.2(6) . .
C11 C16 C15 118.5(6) . .
C17 C16 C15 122.3(7) . .
C46 C17 C18 119.1(6) . .
C46 C17 C16 119.6(6) . .
C18 C17 C16 121.3(6) . .
N4 C18 C17 127.6(6) . .
N4 C18 H18 116.2 . .
C17 C18 H18 116.2 . .
C24 C19 C20 122.1(8) . .
C24 C19 N4 114.8(8) . .
C20 C19 N4 123.1(8) . .
C19 C20 C21 115.3(7) . .
C19 C20 H20 122.4 . .
C21 C20 H20 122.4 . .
C22 C21 C20 124.8(9) . .
C22 C21 H21 117.6 . .
C20 C21 H21 117.6 . .
C21 C22 C23 119.2(8) . .
C21 C22 H22 120.4 . .
C23 C22 H22 120.4 . .
C22 C23 C24 115.0(7) . .
C22 C23 H23 122.5 . .
C24 C23 H23 122.5 . .
C19 C24 C23 123.1(8) . .
C19 C24 N5 115.9(7) . .
C23 C24 N5 120.7(7) . .
N5 C25 C26 124.9(6) . .
N5 C25 H25 117.6 . .
C26 C25 H25 117.6 . .
C35 C26 C25 122.9(5) . .
C35 C26 C27 116.3(5) . .
C25 C26 C27 120.6(6) . .
C32 C27 C28 115.4(6) . .
C32 C27 C26 121.3(6) . .
C28 C27 C26 123.3(6) . .
C29 C28 C27 123.8(8) . .
C29 C28 H28 118.1 . .
C27 C28 H28 118.1 . .
C28 C29 C30 119.0(8) . .
C28 C29 H29 120.5 . .
C30 C29 H29 120.5 . .
C29 C30 C31 118.8(7) . .
C29 C30 H30 120.6 . .
C31 C30 H30 120.6 . .
C32 C31 C30 122.8(8) . .
C32 C31 H31 118.6 . .
C30 C31 H31 118.6 . .
C31 C32 C27 120.0(7) . .
C31 C32 C33 122.6(7) . .
C27 C32 C33 117.4(7) . .
C34 C33 C32 123.9(7) . .
C34 C33 H33 118.0 . .
C32 C33 H33 118.0 . .
C33 C34 C35 118.9(6) . .
C33 C34 H34 120.6 . .
C35 C34 H34 120.6 . .
O2 C35 C26 123.3(5) . .
O2 C35 C34 114.6(6) . .
C26 C35 C34 122.0(6) . .
C37 C36 C41 123.7(7) . .
C37 C36 H36 118.1 . .
C41 C36 H36 118.1 . .
C36 C37 C38 119.2(8) . .
C36 C37 H37 120.4 . .
C38 C37 H37 120.4 . .
C39 C38 C37 119.1(7) . .
C39 C38 H38 120.4 . .
C37 C38 H38 120.4 . .
C38 C39 C40 121.8(7) . .
C38 C39 H39 119.1 . .
C40 C39 H39 119.1 . .
O4 C40 C39 116.0(6) . .
O4 C40 C41 125.1(5) . .
C39 C40 C41 118.9(6) . .
C36 C41 C40 117.1(6) . .
C36 C41 C42 119.1(6) . .
C40 C41 C42 123.5(6) . .
N7 C42 C41 121.7(6) . .
N7 C42 C43 118.7(6) . .
C41 C42 C43 119.6(6) . .
C42 C43 H43A 109.5 . .
C42 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C42 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
N3 C44 Ru1 174.0(5) . .
N6 C45 Ru2 177.6(7) . .
O3 C46 C17 128.5(6) . .
O3 C46 C9 113.2(5) . .
C17 C46 C9 118.2(6) . .
C7 N1 Ru1 125.1(4) . .
C7 N1 H1 117.4 . .
Ru1 N1 H1 117.4 . .
C44 N3 Mn1 172.1(5) . .
C18 N4 C19 119.9(6) . .
C18 N4 Mn1 126.3(5) . .
C19 N4 Mn1 113.8(5) . .
C25 N5 C24 119.6(6) . .
C25 N5 Mn1 127.3(5) . .
C24 N5 Mn1 113.0(5) . .
C45 N6 Mn1 172.9(7) . .
C42 N7 Ru2 129.8(4) . .
C42 N7 H7 115.1 . .
Ru2 N7 H7 115.1 . .
C6 O1 Ru1 122.2(3) . .
C35 O2 Mn1 129.8(4) . .
C46 O3 Mn1 127.1(4) . .
C40 O4 Ru2 124.5(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O2 1.889(4) .
Mn1 O3 1.909(4) .
Mn1 N5 1.941(6) .
Mn1 N4 1.974(5) .
Mn1 N3 2.296(5) .
Mn1 N6 2.322(5) .
Ru1 O1 1.998(4) 2_567
Ru1 O1 1.998(4) .
Ru1 N1 2.050(4) 2_567
Ru1 N1 2.050(4) .
Ru1 C44 2.101(5) .
Ru1 C44 2.101(6) 2_567
Ru2 O4 1.978(4) .
Ru2 O4 1.978(4) 2_656
Ru2 N7 2.007(6) 2_656
Ru2 N7 2.007(6) .
Ru2 C45 2.067(6) 2_656
Ru2 C45 2.067(6) .
C1 C2 1.3900 .
C1 C6 1.3900 .
C1 C7 1.464(7) .
C2 C3 1.3900 .
C2 H2 0.9300 .
C3 C4 1.3900 .
C3 H3 0.9300 .
C4 C5 1.3900 .
C4 H4 0.9300 .
C5 C6 1.3900 .
C5 H5 0.9300 .
C6 O1 1.348(5) .
C7 N1 1.289(7) .
C7 C8 1.511(8) .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 C10 1.357(9) .
C9 C46 1.444(8) .
C9 H9 0.9300 .
C10 C11 1.375(10) .
C10 H10 0.9300 .
C11 C16 1.400(10) .
C11 C12 1.467(8) .
C12 C13 1.370(11) .
C12 H12 0.9300 .
C13 C14 1.344(11) .
C13 H13 0.9300 .
C14 C15 1.437(9) .
C14 H14 0.9300 .
C15 C16 1.442(9) .
C15 H15 0.9300 .
C16 C17 1.431(9) .
C17 C46 1.396(8) .
C17 C18 1.427(8) .
C18 N4 1.283(7) .
C18 H18 0.9300 .
C19 C24 1.322(11) .
C19 C20 1.434(10) .
C19 N4 1.454(9) .
C20 C21 1.436(11) .
C20 H20 0.9300 .
C21 C22 1.349(12) .
C21 H21 0.9300 .
C22 C23 1.469(11) .
C22 H22 0.9300 .
C23 C24 1.470(10) .
C23 H23 0.9300 .
C24 N5 1.488(9) .
C25 N5 1.302(8) .
C25 C26 1.427(8) .
C25 H25 0.9300 .
C26 C35 1.384(8) .
C26 C27 1.470(7) .
C27 C32 1.378(9) .
C27 C28 1.420(9) .
C28 C29 1.348(10) .
C28 H28 0.9300 .
C29 C30 1.356(11) .
C29 H29 0.9300 .
C30 C31 1.369(11) .
C30 H30 0.9300 .
C31 C32 1.367(10) .
C31 H31 0.9300 .
C32 C33 1.411(10) .
C33 C34 1.332(8) .
C33 H33 0.9300 .
C34 C35 1.414(8) .
C34 H34 0.9300 .
C35 O2 1.335(7) .
C36 C37 1.374(10) .
C36 C41 1.380(9) .
C36 H36 0.9300 .
C37 C38 1.387(11) .
C37 H37 0.9300 .
C38 C39 1.377(10) .
C38 H38 0.9300 .
C39 C40 1.403(8) .
C39 H39 0.9300 .
C40 O4 1.347(7) .
C40 C41 1.420(9) .
C41 C42 1.456(9) .
C42 N7 1.287(8) .
C42 C43 1.532(9) .
C43 H43A 0.9600 .
C43 H43B 0.9600 .
C43 H43C 0.9600 .
C44 N3 1.098(7) .
C45 N6 1.148(8) .
C46 O3 1.305(7) .
N1 H1 0.8600 .
N7 H7 0.8600 .
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
C6 C1 C2 C3 0.0 .
C7 C1 C2 C3 171.9(4) .
C1 C2 C3 C4 0.0 .
C2 C3 C4 C5 0.0 .
C3 C4 C5 C6 0.0 .
C4 C5 C6 O1 -179.5(4) .
C4 C5 C6 C1 0.0 .
C2 C1 C6 O1 179.5(4) .
C7 C1 C6 O1 8.0(5) .
C2 C1 C6 C5 0.0 .
C7 C1 C6 C5 -171.4(4) .
C2 C1 C7 N1 170.8(4) .
C6 C1 C7 N1 -17.5(7) .
C2 C1 C7 C8 -11.4(6) .
C6 C1 C7 C8 160.2(5) .
C46 C9 C10 C11 -0.4(11) .
C9 C10 C11 C16 0.6(11) .
C9 C10 C11 C12 179.1(6) .
C10 C11 C12 C13 179.9(7) .
C16 C11 C12 C13 -1.6(9) .
C11 C12 C13 C14 0.6(10) .
C12 C13 C14 C15 2.1(11) .
C13 C14 C15 C16 -3.8(9) .
C10 C11 C16 C17 -0.3(10) .
C12 C11 C16 C17 -178.9(5) .
C10 C11 C16 C15 178.4(6) .
C12 C11 C16 C15 -0.1(9) .
C14 C15 C16 C11 2.7(8) .
C14 C15 C16 C17 -178.6(6) .
C11 C16 C17 C46 -0.2(9) .
C15 C16 C17 C46 -178.9(5) .
C11 C16 C17 C18 -178.0(6) .
C15 C16 C17 C18 3.3(9) .
C46 C17 C18 N4 -1.8(10) .
C16 C17 C18 N4 176.1(6) .
C24 C19 C20 C21 4.2(16) .
N4 C19 C20 C21 -175.9(9) .
C19 C20 C21 C22 -4.7(16) .
C20 C21 C22 C23 6.4(18) .
C21 C22 C23 C24 -7.0(15) .
C20 C19 C24 C23 -5.9(19) .
N4 C19 C24 C23 174.2(9) .
C20 C19 C24 N5 -179.5(9) .
N4 C19 C24 N5 0.6(15) .
C22 C23 C24 C19 7.0(16) .
C22 C23 C24 N5 -179.7(9) .
N5 C25 C26 C35 4.3(10) .
N5 C25 C26 C27 -179.8(6) .
C35 C26 C27 C32 4.7(8) .
C25 C26 C27 C32 -171.5(6) .
C35 C26 C27 C28 -176.0(6) .
C25 C26 C27 C28 7.8(9) .
C32 C27 C28 C29 -1.1(10) .
C26 C27 C28 C29 179.6(6) .
C27 C28 C29 C30 4.1(12) .
C28 C29 C30 C31 -5.9(11) .
C29 C30 C31 C32 5.1(12) .
C30 C31 C32 C27 -2.1(11) .
C30 C31 C32 C33 -179.5(7) .
C28 C27 C32 C31 0.0(9) .
C26 C27 C32 C31 179.4(6) .
C28 C27 C32 C33 177.5(6) .
C26 C27 C32 C33 -3.2(9) .
C31 C32 C33 C34 178.1(7) .
C27 C32 C33 C34 0.7(10) .
C32 C33 C34 C35 0.2(10) .
C25 C26 C35 O2 -9.0(9) .
C27 C26 C35 O2 174.9(5) .
C25 C26 C35 C34 172.2(5) .
C27 C26 C35 C34 -3.9(8) .
C33 C34 C35 O2 -177.3(5) .
C33 C34 C35 C26 1.6(9) .
C41 C36 C37 C38 1.8(12) .
C36 C37 C38 C39 -2.5(12) .
C37 C38 C39 C40 3.2(11) .
C38 C39 C40 O4 177.8(6) .
C38 C39 C40 C41 -3.1(10) .
C37 C36 C41 C40 -1.6(10) .
C37 C36 C41 C42 -176.8(7) .
O4 C40 C41 C36 -178.7(6) .
C39 C40 C41 C36 2.2(9) .
O4 C40 C41 C42 -3.9(9) .
C39 C40 C41 C42 177.1(6) .
C36 C41 C42 N7 -172.7(6) .
C40 C41 C42 N7 12.5(9) .
C36 C41 C42 C43 10.0(9) .
C40 C41 C42 C43 -164.7(7) .
O1 Ru1 C44 N3 82(5) 2_567
O1 Ru1 C44 N3 -98(5) .
N1 Ru1 C44 N3 -7(5) 2_567
N1 Ru1 C44 N3 173(5) .
C44 Ru1 C44 N3 -88(100) 2_567
O4 Ru2 C45 N6 -80(14) .
O4 Ru2 C45 N6 100(14) 2_656
N7 Ru2 C45 N6 11(14) 2_656
N7 Ru2 C45 N6 -169(14) .
C45 Ru2 C45 N6 131(100) 2_656
C18 C17 C46 O3 0.6(9) .
C16 C17 C46 O3 -177.3(6) .
C18 C17 C46 C9 178.3(5) .
C16 C17 C46 C9 0.4(8) .
C10 C9 C46 O3 177.9(6) .
C10 C9 C46 C17 -0.1(9) .
C1 C7 N1 Ru1 -5.8(8) .
C8 C7 N1 Ru1 176.3(4) .
O1 Ru1 N1 C7 -154.5(5) 2_567
O1 Ru1 N1 C7 25.5(5) .
N1 Ru1 N1 C7 -2(100) 2_567
C44 Ru1 N1 C7 115.6(5) .
C44 Ru1 N1 C7 -64.4(5) 2_567
Ru1 C44 N3 Mn1 45(8) .
O2 Mn1 N3 C44 89(3) .
O3 Mn1 N3 C44 -6(3) .
N5 Mn1 N3 C44 -180(100) .
N4 Mn1 N3 C44 -97(3) .
N6 Mn1 N3 C44 -170(3) .
C17 C18 N4 C19 179.6(7) .
C17 C18 N4 Mn1 3.5(10) .
C24 C19 N4 C18 -178.4(9) .
C20 C19 N4 C18 1.7(14) .
C24 C19 N4 Mn1 -1.7(12) .
C20 C19 N4 Mn1 178.4(8) .
O2 Mn1 N4 C18 165.2(14) .
O3 Mn1 N4 C18 -3.0(6) .
N5 Mn1 N4 C18 178.1(6) .
N3 Mn1 N4 C18 88.5(5) .
N6 Mn1 N4 C18 -94.9(6) .
O2 Mn1 N4 C19 -11(2) .
O3 Mn1 N4 C19 -179.4(6) .
N5 Mn1 N4 C19 1.7(6) .
N3 Mn1 N4 C19 -87.9(6) .
N6 Mn1 N4 C19 88.7(6) .
C26 C25 N5 C24 -179.5(7) .
C26 C25 N5 Mn1 4.4(10) .
C19 C24 N5 C25 -175.9(9) .
C23 C24 N5 C25 10.4(13) .
C19 C24 N5 Mn1 0.8(12) .
C23 C24 N5 Mn1 -173.0(7) .
O2 Mn1 N5 C25 -6.5(6) .
O3 Mn1 N5 C25 165.0(16) .
N4 Mn1 N5 C25 175.0(6) .
N3 Mn1 N5 C25 -95.9(6) .
N6 Mn1 N5 C25 84.7(6) .
O2 Mn1 N5 C24 177.2(6) .
O3 Mn1 N5 C24 -11(2) .
N4 Mn1 N5 C24 -1.3(6) .
N3 Mn1 N5 C24 87.7(6) .
N6 Mn1 N5 C24 -91.6(6) .
Ru2 C45 N6 Mn1 164(10) .
O2 Mn1 N6 C45 59(4) .
O3 Mn1 N6 C45 154(4) .
N5 Mn1 N6 C45 -32(4) .
N4 Mn1 N6 C45 -114(4) .
N3 Mn1 N6 C45 -42(6) .
C41 C42 N7 Ru2 4.3(9) .
C43 C42 N7 Ru2 -178.5(5) .
O4 Ru2 N7 C42 -19.5(6) .
O4 Ru2 N7 C42 160.5(6) 2_656
N7 Ru2 N7 C42 123(100) 2_656
C45 Ru2 N7 C42 -109.4(6) 2_656
C45 Ru2 N7 C42 70.6(6) .
C5 C6 O1 Ru1 -157.4(2) .
C1 C6 O1 Ru1 23.1(5) .
O1 Ru1 O1 C6 -90(100) 2_567
N1 Ru1 O1 C6 146.9(3) 2_567
N1 Ru1 O1 C6 -33.1(3) .
C44 Ru1 O1 C6 -126.1(3) .
C44 Ru1 O1 C6 53.9(3) 2_567
C26 C35 O2 Mn1 4.8(8) .
C34 C35 O2 Mn1 -176.4(4) .
O3 Mn1 O2 C35 -177.0(5) .
N5 Mn1 O2 C35 2.1(5) .
N4 Mn1 O2 C35 14.8(19) .
N3 Mn1 O2 C35 91.5(5) .
N6 Mn1 O2 C35 -85.0(5) .
C17 C46 O3 Mn1 -1.3(8) .
C9 C46 O3 Mn1 -179.1(4) .
O2 Mn1 O3 C46 -176.7(4) .
N5 Mn1 O3 C46 12(2) .
N4 Mn1 O3 C46 2.0(5) .
N3 Mn1 O3 C46 -87.0(4) .
N6 Mn1 O3 C46 92.0(4) .
C39 C40 O4 Ru2 158.7(4) .
C41 C40 O4 Ru2 -20.4(8) .
O4 Ru2 O4 C40 -29(100) 2_656
N7 Ru2 O4 C40 -153.7(5) 2_656
N7 Ru2 O4 C40 26.3(5) .
C45 Ru2 O4 C40 120.9(5) 2_656
C45 Ru2 O4 C40 -59.1(5) .
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 -0.010 0.010 0.010 803 232 ' '
