#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:01:31 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180244 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/30/7113030.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_7113030
loop_
_publ_author_name
'Xiang, Jing'
'Man, Wai-Lun'
'Guo, Junfang'
'Yiu, Shek-Man'
'Lee, Gene-Hsiang'
'Peng, Shie-Ming'
'Xu, Guancheng'
'Gao, Song'
'Lau, Tai-Chu'
_publ_section_title
;
 A novel tricyanoruthenium(III) building block for the construction of
 bimetallic coordination polymers.
;
_journal_issue                   33
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6102
_journal_page_last               6104
_journal_paper_doi               10.1039/c001732a
_journal_volume                  46
_journal_year                    2010
_chemical_formula_sum            'C22 H28 Mn N5 O7 Ru'
_chemical_formula_weight         630.50
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_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
_cell_angle_alpha                73.171(8)
_cell_angle_beta                 79.489(8)
_cell_angle_gamma                76.269(7)
_cell_formula_units_Z            2
_cell_length_a                   10.3995(9)
_cell_length_b                   10.7092(9)
_cell_length_c                   13.0677(13)
_cell_measurement_reflns_used    5628
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.9345
_cell_measurement_theta_min      3.6392
_cell_volume                     1343.1(2)
_computing_cell_refinement       'CrysAlisPro, Oxford Diffraction Ltd'
_computing_data_collection       'CrysAlisPro, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlisPro, Oxford Diffraction Ltd'
_computing_molecular_graphics    ORTEP-3
_computing_publication_material  WINGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.1270
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0173
_diffrn_reflns_av_sigmaI/netI    0.0354
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8165
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.64
_exptl_absorpt_coefficient_mu    1.081
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.99347
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro, Oxford Diffraction Ltd'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.448
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         4722
_refine_ls_number_restraints     310
_refine_ls_restrained_S_all      0.927
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0218
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0250P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0459
_refine_ls_wR_factor_ref         0.0470
_reflns_number_gt                3842
_reflns_number_total             4722
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c001732a.txt
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7113030
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
Ru1 Ru 0.834913(16) 0.714911(16) 0.687329(14) 0.01558(6) Uani 1 1 d . . .
Mn1 Mn 0.84719(3) 1.21408(3) 0.67672(3) 0.01637(8) Uani 1 1 d . A .
O1 O 0.96318(15) 0.66837(15) 0.79125(12) 0.0289(4) Uani 1 1 d . A .
O2 O 0.69323(14) 0.76285(14) 0.58862(13) 0.0268(4) Uani 1 1 d . A .
O3 O 1.05287(14) 1.12296(14) 0.71920(13) 0.0293(4) Uani 1 1 d D . .
H3O H 1.1006 1.1809 0.6881 0.035 Uiso 1 1 d R B .
O4 O 0.63615(14) 1.28972(14) 0.65793(14) 0.0324(4) Uani 1 1 d D . .
H4O H 0.5944 1.2277 0.6921 0.039 Uiso 1 1 d R B .
O5 O 0.78571(18) 1.16677(16) 0.85577(13) 0.0410(4) Uani 1 1 d D . .
H5O H 0.7089 1.2134 0.8676 0.049 Uiso 1 1 d R B .
O6 O 0.44073(18) 0.15749(18) 0.73524(17) 0.0586(6) Uani 1 1 d . . .
H6O H 0.3740 0.1833 0.7000 0.070 Uiso 1 1 d R . .
O7 O 0.76455(14) 0.72411(15) 0.38892(13) 0.0295(4) Uani 1 1 d . . .
H7O H 0.7405 0.7435 0.4491 0.035 Uiso 1 1 d R . .
N3 N 0.80827(18) 1.02127(18) 0.68155(16) 0.0265(5) Uani 1 1 d . . .
N4 N 0.86073(17) 1.40836(17) 0.69291(15) 0.0231(4) Uani 1 1 d . . .
N5 N 0.93796(18) 1.25626(17) 0.50993(15) 0.0232(4) Uani 1 1 d . . .
N1B N 0.7123(5) 0.6926(5) 0.8361(5) 0.0178(10) Uani 0.40 1 d PU A 1
N2B N 0.4317(9) 0.6499(8) 1.0256(7) 0.057(2) Uani 0.40 1 d PU A 1
C1B C 0.9275(15) 0.679(5) 0.890(2) 0.022(3) Uani 0.40 1 d PU A 1
C2B C 1.0063(16) 0.677(3) 0.9627(18) 0.028(3) Uani 0.40 1 d PU A 1
H2BA H 1.0983 0.6777 0.9404 0.033 Uiso 0.40 1 calc PR A 1
C3B C 0.9544(11) 0.673(2) 1.0708(11) 0.036(3) Uani 0.40 1 d PU A 1
H3BA H 1.0122 0.6595 1.1231 0.043 Uiso 0.40 1 calc PR A 1
C4B C 0.8171(9) 0.6886(16) 1.0995(9) 0.042(3) Uani 0.40 1 d PU A 1
H4BA H 0.7798 0.6972 1.1697 0.050 Uiso 0.40 1 calc PR A 1
C5B C 0.7349(9) 0.6921(15) 1.0267(8) 0.032(2) Uani 0.40 1 d PU A 1
H5BA H 0.6414 0.7023 1.0476 0.039 Uiso 0.40 1 calc PR A 1
C6B C 0.7865(11) 0.681(3) 0.9230(10) 0.019(2) Uani 0.40 1 d PU A 1
C7B C 0.5029(7) 0.6659(8) 0.9486(6) 0.0353(16) Uani 0.40 1 d PU A 1
C8B C 0.5877(6) 0.6850(5) 0.8434(5) 0.0202(9) Uani 0.40 1 d PU A 1
C9B C 0.5658(18) 0.743(3) 0.6464(9) 0.020(2) Uani 0.40 1 d PU A 1
C10B C 0.472(3) 0.782(4) 0.5633(17) 0.026(3) Uani 0.40 1 d PU A 1
H10A H 0.5010 0.8240 0.4908 0.031 Uiso 0.40 1 calc PR A 1
C11B C 0.3483(12) 0.7582(19) 0.5912(8) 0.026(2) Uani 0.40 1 d PU A 1
H11A H 0.2905 0.7802 0.5373 0.031 Uiso 0.40 1 calc PR A 1
C12B C 0.3023(10) 0.7015(16) 0.6984(10) 0.030(2) Uani 0.40 1 d PU A 1
H12A H 0.2151 0.6823 0.7168 0.036 Uiso 0.40 1 calc PR A 1
C13B C 0.3832(9) 0.6740(12) 0.7759(8) 0.0269(17) Uani 0.40 1 d PU A 1
H13A H 0.3492 0.6375 0.8483 0.032 Uiso 0.40 1 calc PR A 1
C14B C 0.5165(12) 0.697(2) 0.7548(8) 0.0215(16) Uani 0.40 1 d PU A 1
N1A N 0.6651(4) 0.7005(4) 0.7946(3) 0.0215(7) Uani 0.60 1 d PU A 2
N2A N 0.4426(6) 0.7246(6) 1.0220(5) 0.0624(16) Uani 0.60 1 d PU A 2
C1A C 0.9137(11) 0.672(3) 0.8926(16) 0.0211(17) Uani 0.60 1 d PU A 2
C2A C 1.0212(12) 0.661(2) 0.9528(11) 0.0307(18) Uani 0.60 1 d PU A 2
H2AA H 1.1108 0.6413 0.9209 0.037 Uiso 0.60 1 calc PR A 2
C3A C 0.9965(7) 0.6774(13) 1.0543(7) 0.0389(18) Uani 0.60 1 d PU A 2
H3AA H 1.0681 0.6756 1.0911 0.047 Uiso 0.60 1 calc PR A 2
C4A C 0.8687(9) 0.6966(10) 1.1031(6) 0.0458(16) Uani 0.60 1 d PU A 2
H4AA H 0.8524 0.7063 1.1746 0.055 Uiso 0.60 1 calc PR A 2
C5A C 0.7646(7) 0.7021(9) 1.0526(5) 0.0387(14) Uani 0.60 1 d PU A 2
H5AA H 0.6775 0.7109 1.0910 0.046 Uiso 0.60 1 calc PR A 2
C6A C 0.7812(8) 0.6952(19) 0.9429(8) 0.0273(17) Uani 0.60 1 d PU A 2
C7A C 0.6664(4) 0.6985(4) 0.8936(4) 0.0252(8) Uani 0.60 1 d PU A 2
C8A C 0.5387(5) 0.7098(5) 0.9653(4) 0.0391(12) Uani 0.60 1 d PU A 2
C9A C 0.5736(13) 0.750(2) 0.6278(5) 0.0195(15) Uani 0.60 1 d PU A 2
C10A C 0.471(2) 0.765(2) 0.5711(12) 0.031(2) Uani 0.60 1 d PU A 2
H10B H 0.4833 0.7974 0.4950 0.037 Uiso 0.60 1 calc PR A 2
C11A C 0.3481(10) 0.7322(13) 0.6219(7) 0.0381(19) Uani 0.60 1 d PU A 2
H11B H 0.2772 0.7455 0.5807 0.046 Uiso 0.60 1 calc PR A 2
C12A C 0.3311(7) 0.6814(9) 0.7307(6) 0.0387(15) Uani 0.60 1 d PU A 2
H12B H 0.2498 0.6545 0.7652 0.046 Uiso 0.60 1 calc PR A 2
C13A C 0.4311(7) 0.6689(9) 0.7907(5) 0.0304(13) Uani 0.60 1 d PU A 2
H13B H 0.4181 0.6334 0.8665 0.036 Uiso 0.60 1 calc PR A 2
C14A C 0.5515(7) 0.7076(15) 0.7421(5) 0.0231(12) Uani 0.60 1 d PU A 2
C15 C 0.8534(2) 0.5175(2) 0.69118(17) 0.0199(5) Uani 1 1 d . . .
C16 C 0.9805(2) 0.73320(19) 0.56260(17) 0.0178(5) Uani 1 1 d . . .
C17 C 0.8151(2) 0.9128(2) 0.68246(17) 0.0195(5) Uani 1 1 d . A .
C18A C 1.1232(10) 1.0017(7) 0.6865(6) 0.0406(18) Uani 0.65 1 d PDU B 1
H18A H 1.2132 0.9759 0.7079 0.061 Uiso 0.65 1 calc PR B 1
H18B H 1.1289 1.0186 0.6081 0.061 Uiso 0.65 1 calc PR B 1
H18C H 1.0742 0.9297 0.7216 0.061 Uiso 0.65 1 calc PR B 1
C18B C 1.118(2) 0.9888(15) 0.7297(11) 0.047(4) Uani 0.35 1 d PDU B 2
H18D H 1.0760 0.9323 0.7942 0.071 Uiso 0.35 1 calc PR B 2
H18E H 1.2122 0.9795 0.7362 0.071 Uiso 0.35 1 calc PR B 2
H18F H 1.1100 0.9615 0.6660 0.071 Uiso 0.35 1 calc PR B 2
C19A C 0.5524(9) 1.4112(8) 0.6690(6) 0.0441(19) Uani 0.65 1 d PDU B 1
H19A H 0.5979 1.4849 0.6305 0.066 Uiso 0.65 1 calc PR B 1
H19B H 0.5319 1.4099 0.7455 0.066 Uiso 0.65 1 calc PR B 1
H19C H 0.4695 1.4229 0.6387 0.066 Uiso 0.65 1 calc PR B 1
C19B C 0.5611(17) 1.4211(14) 0.6254(9) 0.034(3) Uani 0.35 1 d PDU B 2
H19D H 0.4802 1.4321 0.6763 0.051 Uiso 0.35 1 calc PR B 2
H19E H 0.5366 1.4363 0.5532 0.051 Uiso 0.35 1 calc PR B 2
H19F H 0.6150 1.4853 0.6241 0.051 Uiso 0.35 1 calc PR B 2
C20A C 0.8417(8) 1.0492(10) 0.9325(8) 0.053(2) Uani 0.65 1 d PDU B 1
H20A H 0.8300 1.0674 1.0033 0.079 Uiso 0.65 1 calc PR B 1
H20B H 0.9370 1.0230 0.9093 0.079 Uiso 0.65 1 calc PR B 1
H20C H 0.7963 0.9769 0.9373 0.079 Uiso 0.65 1 calc PR B 1
C20B C 0.7929(16) 1.0513(18) 0.9396(16) 0.057(5) Uani 0.35 1 d PDU B 2
H20D H 0.8534 0.9777 0.9148 0.086 Uiso 0.35 1 calc PR B 2
H20E H 0.7039 1.0298 0.9631 0.086 Uiso 0.35 1 calc PR B 2
H20F H 0.8265 1.0650 1.0001 0.086 Uiso 0.35 1 calc PR B 2
C21 C 0.4480(3) 0.0297(3) 0.7936(3) 0.0856(13) Uani 1 1 d . . .
H21A H 0.5168 0.0065 0.8418 0.128 Uiso 1 1 calc R . .
H21B H 0.4707 -0.0290 0.7450 0.128 Uiso 1 1 calc R . .
H21C H 0.3617 0.0189 0.8364 0.128 Uiso 1 1 calc R . .
C22 C 0.8051(2) 0.5819(2) 0.4100(2) 0.0352(6) Uani 1 1 d . . .
H22A H 0.8809 0.5519 0.4519 0.053 Uiso 1 1 calc R . .
H22B H 0.8314 0.5569 0.3416 0.053 Uiso 1 1 calc R . .
H22C H 0.7307 0.5400 0.4508 0.053 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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'
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'
H H 0.0000 0.0000 '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
O1 Ru1 C16 91.73(8) .
O1 Ru1 O2 176.20(6) .
C16 Ru1 O2 92.05(7) .
O1 Ru1 N1A 98.24(12) .
C16 Ru1 N1A 169.95(13) .
O2 Ru1 N1A 77.99(12) .
O1 Ru1 C17 89.24(7) .
C16 Ru1 C17 90.03(8) .
O2 Ru1 C17 90.38(7) .
N1A Ru1 C17 91.38(11) .
O1 Ru1 C15 91.31(7) .
C16 Ru1 C15 89.98(8) .
O2 Ru1 C15 89.07(7) .
N1A Ru1 C15 88.52(11) .
C17 Ru1 C15 179.45(9) .
O1 Ru1 N1B 77.15(17) .
C16 Ru1 N1B 168.74(17) .
O2 Ru1 N1B 99.06(17) .
N1A Ru1 N1B 21.31(13) .
C17 Ru1 N1B 88.12(15) .
C15 Ru1 N1B 91.99(16) .
N5 Mn1 N3 95.76(7) .
N5 Mn1 O4 101.39(7) .
N3 Mn1 O4 85.75(6) .
N5 Mn1 N4 92.55(7) .
N3 Mn1 N4 170.93(7) .
O4 Mn1 N4 89.06(6) .
N5 Mn1 O3 86.30(7) .
N3 Mn1 O3 91.61(6) .
O4 Mn1 O3 172.07(6) .
N4 Mn1 O3 92.54(6) .
N5 Mn1 O5 171.00(7) .
N3 Mn1 O5 87.35(7) .
O4 Mn1 O5 87.25(7) .
N4 Mn1 O5 84.97(6) .
O3 Mn1 O5 85.16(6) .
C1B O1 C1A 7(2) .
C1B O1 Ru1 122.1(9) .
C1A O1 Ru1 116.9(6) .
C9A O2 C9B 7.8(9) .
C9A O2 Ru1 119.8(4) .
C9B O2 Ru1 112.1(6) .
C18B O3 C18A 21.4(7) .
C18B O3 Mn1 126.8(9) .
C18A O3 Mn1 118.9(4) .
C18B O3 H3O 116.0 .
C18A O3 H3O 105.4 .
Mn1 O3 H3O 106.4 .
C19A O4 C19B 22.1(6) .
C19A O4 Mn1 130.6(4) .
C19B O4 Mn1 132.0(8) .
C19A O4 H4O 107.5 .
C19B O4 H4O 118.3 .
Mn1 O4 H4O 107.6 .
C20B O5 C20A 20.1(9) .
C20B O5 Mn1 135.3(10) .
C20A O5 Mn1 125.2(4) .
C20B O5 H5O 105.7 .
C20A O5 H5O 123.4 .
Mn1 O5 H5O 108.2 .
C21 O6 H6O 111.0 .
C22 O7 H7O 108.0 .
C17 N3 Mn1 166.25(17) .
C15 N4 Mn1 169.73(17) 1_565
C16 N5 Mn1 159.34(18) 2_776
C8B N1B C6B 127.4(7) .
C8B N1B Ru1 121.2(5) .
C6B N1B Ru1 111.3(6) .
O1 C1B C2B 128.2(13) .
O1 C1B C6B 112.4(14) .
C2B C1B C6B 119.1(18) .
C1B C2B C3B 121.4(16) .
C1B C2B H2BA 119.3 .
C3B C2B H2BA 119.3 .
C4B C3B C2B 118.9(10) .
C4B C3B H3BA 120.6 .
C2B C3B H3BA 120.6 .
C5B C4B C3B 120.3(8) .
C5B C4B H4BA 119.8 .
C3B C4B H4BA 119.8 .
C4B C5B C6B 121.1(8) .
C4B C5B H5BA 119.4 .
C6B C5B H5BA 119.4 .
C5B C6B N1B 127.2(9) .
C5B C6B C1B 118.4(12) .
N1B C6B C1B 113.6(11) .
N2B C7B C8B 175.3(8) .
N1B C8B C14B 126.0(7) .
N1B C8B C7B 121.0(6) .
C14B C8B C7B 113.0(6) .
O2 C9B C14B 135.4(12) .
O2 C9B C10B 105.8(11) .
C14B C9B C10B 118.8(14) .
C11B C10B C9B 119.9(15) .
C11B C10B H10A 120.1 .
C9B C10B H10A 120.1 .
C10B C11B C12B 121.1(12) .
C10B C11B H11A 119.5 .
C12B C11B H11A 119.5 .
C13B C12B C11B 119.5(8) .
C13B C12B H12A 120.2 .
C11B C12B H12A 120.2 .
C12B C13B C14B 123.7(8) .
C12B C13B H13A 118.1 .
C14B C13B H13A 118.1 .
C9B C14B C13B 116.4(9) .
C9B C14B C8B 123.6(9) .
C13B C14B C8B 119.8(9) .
C7A N1A C14A 127.9(5) .
C7A N1A Ru1 119.9(4) .
C14A N1A Ru1 111.9(3) .
O1 C1A C6A 131.4(11) .
O1 C1A C2A 109.6(9) .
C6A C1A C2A 118.8(11) .
C3A C2A C1A 121.2(10) .
C3A C2A H2AA 119.4 .
C1A C2A H2AA 119.4 .
C2A C3A C4A 119.6(7) .
C2A C3A H3AA 120.2 .
C4A C3A H3AA 120.2 .
C5A C4A C3A 121.8(5) .
C5A C4A H4AA 119.1 .
C3A C4A H4AA 119.1 .
C4A C5A C6A 122.1(6) .
C4A C5A H5AA 118.9 .
C6A C5A H5AA 118.9 .
C1A C6A C5A 116.3(9) .
C1A C6A C7A 123.7(7) .
C5A C6A C7A 119.8(7) .
N1A C7A C6A 126.6(5) .
N1A C7A C8A 119.0(4) .
C6A C7A C8A 114.3(5) .
N2A C8A C7A 175.8(6) .
O2 C9A C10A 126.5(9) .
O2 C9A C14A 115.0(8) .
C10A C9A C14A 118.3(9) .
C9A C10A C11A 121.9(11) .
C9A C10A H10B 119.0 .
C11A C10A H10B 119.0 .
C12A C11A C10A 119.4(9) .
C12A C11A H11B 120.3 .
C10A C11A H11B 120.3 .
C11A C12A C13A 120.2(6) .
C11A C12A H12B 119.9 .
C13A C12A H12B 119.9 .
C12A C13A C14A 121.0(5) .
C12A C13A H13B 119.5 .
C14A C13A H13B 119.5 .
C13A C14A C9A 118.8(6) .
C13A C14A N1A 127.2(5) .
C9A C14A N1A 113.9(5) .
N4 C15 Ru1 178.46(18) 1_545
N5 C16 Ru1 178.75(19) 2_776
N3 C17 Ru1 177.47(19) .
O3 C18A H18A 109.5 .
O3 C18A H18B 109.5 .
O3 C18A H18C 109.5 .
O3 C18B H18D 109.5 .
O3 C18B H18E 109.5 .
H18D C18B H18E 109.5 .
O3 C18B H18F 109.5 .
H18D C18B H18F 109.5 .
H18E C18B H18F 109.5 .
O4 C19A H19A 109.5 .
O4 C19A H19B 109.5 .
O4 C19A H19C 109.5 .
O4 C19B H19D 109.5 .
O4 C19B H19E 109.5 .
H19D C19B H19E 109.5 .
O4 C19B H19F 109.5 .
H19D C19B H19F 109.5 .
H19E C19B H19F 109.5 .
O5 C20A H20A 109.5 .
O5 C20A H20B 109.5 .
O5 C20A H20C 109.5 .
O5 C20B H20D 109.5 .
O5 C20B H20E 109.5 .
H20D C20B H20E 109.5 .
O5 C20B H20F 109.5 .
H20D C20B H20F 109.5 .
H20E C20B H20F 109.5 .
O6 C21 H21A 109.5 .
O6 C21 H21B 109.5 .
H21A C21 H21B 109.5 .
O6 C21 H21C 109.5 .
H21A C21 H21C 109.5 .
H21B C21 H21C 109.5 .
O7 C22 H22A 109.5 .
O7 C22 H22B 109.5 .
H22A C22 H22B 109.5 .
O7 C22 H22C 109.5 .
H22A C22 H22C 109.5 .
H22B C22 H22C 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 O1 1.9559(15) .
Ru1 C16 2.010(2) .
Ru1 O2 2.0123(15) .
Ru1 N1A 2.051(4) .
Ru1 C17 2.063(2) .
Ru1 C15 2.063(2) .
Ru1 N1B 2.106(6) .
Mn1 N5 2.1741(19) .
Mn1 N3 2.1780(17) .
Mn1 O4 2.1842(15) .
Mn1 N4 2.1905(17) .
Mn1 O3 2.2281(15) .
Mn1 O5 2.2499(16) .
O1 C1B 1.30(2) .
O1 C1A 1.340(15) .
O2 C9A 1.278(10) .
O2 C9B 1.431(14) .
O3 C18B 1.413(14) .
O3 C18A 1.470(7) .
O3 H3O 0.8501 .
O4 C19A 1.413(7) .
O4 C19B 1.422(13) .
O4 H4O 0.8500 .
O5 C20B 1.392(15) .
O5 C20A 1.437(8) .
O5 H5O 0.8500 .
O6 C21 1.352(3) .
O6 H6O 0.8500 .
O7 C22 1.438(3) .
O7 H7O 0.8501 .
N3 C17 1.144(2) .
N4 C15 1.147(2) 1_565
N5 C16 1.149(3) 2_776
N1B C8B 1.302(8) .
N1B C6B 1.447(10) .
N2B C7B 1.131(10) .
C1B C2B 1.36(3) .
C1B C6B 1.448(18) .
C2B C3B 1.409(15) .
C2B H2BA 0.9500 .
C3B C4B 1.391(12) .
C3B H3BA 0.9500 .
C4B C5B 1.379(10) .
C4B H4BA 0.9500 .
C5B C6B 1.391(10) .
C5B H5BA 0.9500 .
C7B C8B 1.480(9) .
C8B C14B 1.444(10) .
C9B C14B 1.400(12) .
C9B C10B 1.49(3) .
C10B C11B 1.34(2) .
C10B H10A 0.9500 .
C11B C12B 1.401(12) .
C11B H11A 0.9500 .
C12B C13B 1.356(11) .
C12B H12A 0.9500 .
C13B C14B 1.429(11) .
C13B H13A 0.9500 .
N1A C7A 1.291(5) .
N1A C14A 1.448(6) .
N2A C8A 1.138(7) .
C1A C6A 1.412(12) .
C1A C2A 1.442(17) .
C2A C3A 1.360(11) .
C2A H2AA 0.9500 .
C3A C4A 1.361(8) .
C3A H3AA 0.9500 .
C4A C5A 1.347(8) .
C4A H4AA 0.9500 .
C5A C6A 1.434(7) .
C5A H5AA 0.9500 .
C6A C7A 1.444(8) .
C7A C8A 1.481(6) .
C9A C10A 1.36(2) .
C9A C14A 1.421(8) .
C10A C11A 1.401(16) .
C10A H10B 0.9500 .
C11A C12A 1.362(9) .
C11A H11B 0.9500 .
C12A C13A 1.373(7) .
C12A H12B 0.9500 .
C13A C14A 1.395(7) .
C13A H13B 0.9500 .
C15 N4 1.147(2) 1_545
C16 N5 1.149(3) 2_776
C18A H18A 0.9800 .
C18A H18B 0.9800 .
C18A H18C 0.9800 .
C18B H18D 0.9800 .
C18B H18E 0.9800 .
C18B H18F 0.9800 .
C19A H19A 0.9800 .
C19A H19B 0.9800 .
C19A H19C 0.9800 .
C19B H19D 0.9800 .
C19B H19E 0.9800 .
C19B H19F 0.9800 .
C20A H20A 0.9800 .
C20A H20B 0.9800 .
C20A H20C 0.9800 .
C20B H20D 0.9800 .
C20B H20E 0.9800 .
C20B H20F 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
