#------------------------------------------------------------------------------
#$Date: 2019-11-07 22:56:06 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223896 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/12/1551228.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_1551228
loop_
_publ_author_name
'Marinescu, Gabriela'
'Madalan, Augustin M.'
'Maxim, Catalin'
'Shova, Sergiu'
'Clérac, Rodolphe'
'Andruh, Marius'
_publ_section_title
;
 Heterometallic 3d-4d coordination polymers assembled from
 trans-[RuIII(L)(CN)₂]⁻ tectons and 3d
 cations.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15455
_journal_page_last               15464
_journal_paper_doi               10.1039/c9dt01593k
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C87 H118 Cl Mn2 N22 O20 Ru3'
_chemical_formula_weight         2240.57
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-05-15 deposited with the CCDC.    2019-06-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.437(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   20.2861(3)
_cell_length_b                   10.4360(4)
_cell_length_c                   25.5399(5)
_cell_measurement_reflns_used    24130
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      2.13
_cell_volume                     5098.8(3)
_computing_cell_refinement       X-Area
_computing_data_collection       X-Area
_computing_data_reduction        X-Area
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SIR-92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'STOE-IPDS II'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1931
_diffrn_reflns_av_unetI/netI     0.1346
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            55059
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.951
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.776
_exptl_absorpt_correction_T_max  0.9127
_exptl_absorpt_correction_T_min  0.8332
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2306
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.225
_refine_diff_density_min         -0.975
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.918
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     635
_refine_ls_number_reflns         8965
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      0.927
_refine_ls_R_factor_all          0.1482
_refine_ls_R_factor_gt           0.0617
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0732P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1279
_refine_ls_wR_factor_ref         0.1613
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4354
_reflns_number_total             8965
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt01593k2.cif
_cod_data_source_block           crystal3_ru146
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 1551223--1551228.cif.
;
_cod_database_code               1551228
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'
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
C1 C 0.8502(4) 0.6567(7) 0.1061(4) 0.0300(19) Uani 1 1 d . . .
C1A C 0.5887(5) 0.0281(9) 0.1659(4) 0.042(2) Uani 1 1 d . . .
C1B C 0.8041(4) 0.5582(7) -0.0195(3) 0.0323(19) Uani 1 1 d . . .
C1D C 0.962(2) 0.739(3) 0.2503(11) 0.31(3) Uani 1 1 d . . .
H1D1 H 0.913785 0.716415 0.240182 0.469 Uiso 1 1 calc R U .
H1D2 H 0.967022 0.830505 0.252189 0.469 Uiso 1 1 calc R U .
H1D3 H 0.980969 0.706184 0.223043 0.469 Uiso 1 1 calc R U .
C1Q C 0.9458(6) 0.4071(10) 0.2117(5) 0.055(3) Uani 1 1 d . . .
H1Q H 0.948261 0.378726 0.246774 0.066 Uiso 1 1 calc R U .
C2 C 0.8844(4) 0.2743(8) 0.0864(4) 0.0334(19) Uani 1 1 d . . .
C2A C 0.6207(5) 0.1494(8) 0.1759(4) 0.036(2) Uani 1 1 d . . .
C2B C 0.8126(5) 0.6174(8) -0.0665(4) 0.042(2) Uani 1 1 d . . .
H2B H 0.856102 0.614606 -0.071294 0.050 Uiso 1 1 calc R U .
C3 C 0.8156(4) 0.0281(8) 0.2036(3) 0.0360(19) Uani 1 1 d . . .
C3B C 0.7585(6) 0.6790(11) -0.1052(4) 0.058(3) Uani 1 1 d . . .
H3B H 0.766218 0.721777 -0.134545 0.069 Uiso 1 1 calc R U .
C3D C 0.9721(14) 0.607(2) 0.3374(17) 0.24(2) Uani 1 1 d . . .
H3D H 0.996600 0.578120 0.373035 0.291 Uiso 1 1 calc R U .
C4A C 0.5780(5) 0.2586(8) 0.1582(4) 0.039(2) Uani 1 1 d . . .
H4A H 0.598366 0.339485 0.162801 0.047 Uiso 1 1 calc R U .
C4B C 0.6812(5) 0.6173(11) -0.0573(5) 0.063(3) Uani 1 1 d . . .
H4B H 0.636447 0.617813 -0.054886 0.076 Uiso 1 1 calc R U .
C4D C 1.1178(10) -0.116(2) 0.1867(9) 0.165(9) Uani 1 1 d . . .
H4D1 H 1.167130 -0.111898 0.206542 0.247 Uiso 1 1 calc R U .
H4D2 H 1.098979 -0.192442 0.197402 0.247 Uiso 1 1 calc R U .
H4D3 H 1.109953 -0.118379 0.147537 0.247 Uiso 1 1 calc R U .
C5 C 0.6929(7) 0.6779(13) -0.1009(5) 0.076(4) Uani 1 1 d . . .
H5 H 0.656240 0.718560 -0.127783 0.091 Uiso 1 1 calc R U .
C5A C 0.7252(6) -0.2284(8) 0.1960(4) 0.052(3) Uani 1 1 d . . .
H5AA H 0.764923 -0.210271 0.184117 0.062 Uiso 1 1 calc R U .
H5AB H 0.692726 -0.281018 0.167742 0.062 Uiso 1 1 calc R U .
C5B C 0.7358(4) 0.5538(8) -0.0159(4) 0.041(2) Uani 1 1 d . . .
C5D C 1.1276(12) 0.098(2) 0.2345(12) 0.254(17) Uani 1 1 d . . .
H5D1 H 1.175717 0.071429 0.247793 0.381 Uiso 1 1 calc R U .
H5D2 H 1.123066 0.174134 0.212635 0.381 Uiso 1 1 calc R U .
H5D3 H 1.112171 0.114577 0.265512 0.381 Uiso 1 1 calc R U .
C6 C 0.5145(5) 0.0205(10) 0.1404(4) 0.058(3) Uani 1 1 d . . .
H6 H 0.492954 -0.059286 0.133121 0.069 Uiso 1 1 calc R U .
C6B C 0.7193(5) 0.4855(9) 0.0261(4) 0.047(2) Uani 1 1 d . . .
H6B H 0.671962 0.476109 0.021118 0.057 Uiso 1 1 calc R U .
C7A C 0.9315(5) -0.1883(7) 0.0284(4) 0.038(2) Uani 1 1 d . . .
H7A H 0.938115 -0.246119 0.057436 0.045 Uiso 1 1 calc R U .
C7B C 0.7325(5) 0.3643(8) 0.1077(4) 0.044(2) Uani 1 1 d . . .
H7BA H 0.748158 0.275922 0.111222 0.053 Uiso 1 1 calc R U .
H7BB H 0.681862 0.364898 0.092339 0.053 Uiso 1 1 calc R U .
C8 C 0.6263(6) -0.0924(9) 0.1729(4) 0.048(3) Uani 1 1 d . . .
H8 H 0.601995 -0.164768 0.155584 0.057 Uiso 1 1 calc R U .
C8A C 1.0069(6) -0.3247(9) -0.0039(4) 0.051(3) Uani 1 1 d . . .
H8AA H 1.054487 -0.298915 0.003268 0.077 Uiso 1 1 calc R U .
H8AB H 0.990826 -0.372224 -0.037985 0.077 Uiso 1 1 calc R U .
H8AC H 1.003996 -0.377567 0.026040 0.077 Uiso 1 1 calc R U .
C9 C 0.9541(6) -0.1259(9) -0.0551(4) 0.053(3) Uani 1 1 d . . .
H9A H 0.920664 -0.060600 -0.055240 0.079 Uiso 1 1 calc R U .
H9B H 0.937533 -0.173889 -0.089058 0.079 Uiso 1 1 calc R U .
H9C H 0.998032 -0.086668 -0.051995 0.079 Uiso 1 1 calc R U .
C11 C 0.7080(6) -0.0748(14) 0.0469(5) 0.070(3) Uani 1 1 d . . .
H11 H 0.720014 -0.160435 0.054577 0.084 Uiso 1 1 calc R U .
C12D C 1.0679(15) 0.698(3) 0.3291(16) 0.259(12) Uani 1 1 d . U .
H12E H 1.087061 0.750228 0.306650 0.388 Uiso 1 1 calc R U .
H12F H 1.076000 0.739101 0.364376 0.388 Uiso 1 1 calc R U .
H12G H 1.090001 0.615722 0.334669 0.388 Uiso 1 1 calc R U .
C15 C 1.0155(7) 0.0026(13) 0.1756(6) 0.080(4) Uani 1 1 d . . .
H15 H 0.994637 0.074991 0.184458 0.096 Uiso 1 1 calc R U .
C18 C 1.1389(6) 0.4411(17) 0.2508(6) 0.108(6) Uani 1 1 d . . .
H18 H 1.177647 0.429235 0.282488 0.130 Uiso 1 1 calc R U .
C22 C 1.0721(7) 0.4122(17) 0.2508(6) 0.105(6) Uani 1 1 d . . .
H22 H 1.066761 0.379414 0.283010 0.126 Uiso 1 1 calc R U .
C30 C 0.5866(7) -0.1442(19) 0.0270(7) 0.124(7) Uani 1 1 d . . .
H30A H 0.608698 -0.225057 0.039678 0.185 Uiso 1 1 calc R U .
H30B H 0.557145 -0.151604 -0.011040 0.185 Uiso 1 1 calc R U .
H30C H 0.558775 -0.119934 0.049381 0.185 Uiso 1 1 calc R U .
C31 C 0.750000 -0.3026(13) 0.250000 0.078(6) Uani 1 2 d S T P
H31A H 0.712028 -0.357793 0.251106 0.093 Uiso 0.5 1 calc R U P
H31B H 0.787974 -0.357786 0.248894 0.093 Uiso 0.5 1 calc R U P
C34 C 0.5069(6) 0.2469(10) 0.1343(4) 0.054(3) Uani 1 1 d . . .
H34 H 0.479684 0.320043 0.123110 0.065 Uiso 1 1 calc R U .
C40 C 1.0212(5) 0.4816(10) 0.1556(4) 0.045(2) Uani 1 1 d . . .
C41 C 1.0118(5) 0.4306(12) 0.2037(4) 0.066(3) Uani 1 1 d . . .
C42 C 0.2391(12) 0.957(2) 0.3966(11) 0.169(9) Uani 1 1 d . . .
H42 H 0.248534 1.018228 0.424642 0.203 Uiso 1 1 calc R U .
C43 C 0.2486(10) 0.737(2) 0.3595(10) 0.185(11) Uani 1 1 d . . .
H43A H 0.292240 0.692997 0.366989 0.278 Uiso 1 1 calc R U .
H43B H 0.236077 0.777256 0.323639 0.278 Uiso 1 1 calc R U .
H43C H 0.212889 0.677447 0.359968 0.278 Uiso 1 1 calc R U .
C44 C 0.294(2) 0.801(2) 0.4529(9) 0.33(3) Uani 1 1 d . . .
H44A H 0.318890 0.874855 0.471980 0.498 Uiso 1 1 calc R U .
H44B H 0.326727 0.735697 0.451693 0.498 Uiso 1 1 calc R U .
H44C H 0.264013 0.769250 0.472172 0.498 Uiso 1 1 calc R U .
C55 C 0.4754(5) 0.1283(10) 0.1268(5) 0.059(3) Uani 1 1 d . . .
H55 H 0.426993 0.122248 0.112249 0.070 Uiso 1 1 calc R U .
C56 C 0.6197(8) 0.0851(16) 0.0184(7) 0.131(7) Uani 1 1 d . . .
H56A H 0.639461 0.137305 0.050779 0.197 Uiso 1 1 calc R U .
H56B H 0.569632 0.091938 0.006085 0.197 Uiso 1 1 calc R U .
H56C H 0.636502 0.113748 -0.010584 0.197 Uiso 1 1 calc R U .
C123 C 0.7558(5) 0.4273(8) 0.1638(4) 0.039(2) Uani 1 1 d . . .
H12A H 0.754912 0.519529 0.158776 0.047 Uiso 1 1 calc R U .
H12B H 0.722855 0.406303 0.182610 0.047 Uiso 1 1 calc R U .
C124 C 0.8275(5) 0.3886(8) 0.1999(4) 0.044(2) Uani 1 1 d . . .
H12C H 0.827754 0.296890 0.206227 0.053 Uiso 1 1 calc R U .
H12D H 0.837868 0.430636 0.235622 0.053 Uiso 1 1 calc R U .
C127 C 1.0890(5) 0.5094(10) 0.1569(4) 0.058(3) Uani 1 1 d . . .
H127 H 1.095330 0.543853 0.125350 0.070 Uiso 1 1 calc R U .
C128 C 1.1461(6) 0.4880(15) 0.2024(5) 0.091(5) Uani 1 1 d . . .
H128 H 1.190429 0.505136 0.201001 0.109 Uiso 1 1 calc R U .
Mn1 Mn 0.86681(7) -0.03349(11) 0.09898(5) 0.0309(3) Uani 1 1 d . . .
N1 N 0.7623(4) 0.4347(5) 0.0705(3) 0.0309(16) Uani 1 1 d . . .
N1D N 1.0001(10) 0.6844(17) 0.3038(13) 0.184(9) Uani 1 1 d . U .
N2 N 0.8841(4) 0.4202(6) 0.1764(3) 0.0332(16) Uani 1 1 d . . .
N3 N 0.8897(4) 0.1641(6) 0.0848(3) 0.044(2) Uani 1 1 d . . .
N4 N 0.8426(4) 0.7640(6) 0.1102(3) 0.0398(19) Uani 1 1 d . . .
N5 N 0.6900(4) -0.1045(6) 0.2010(3) 0.0365(18) Uani 1 1 d . . .
N6 N 1.0841(7) -0.0060(13) 0.1997(6) 0.122(5) Uani 1 1 d . . .
N7 N 0.8488(4) 0.0217(7) 0.1758(3) 0.0432(19) Uani 1 1 d . . .
N8 N 0.6398(5) -0.0470(12) 0.0317(4) 0.080(3) Uani 1 1 d . . .
N9 N 0.2555(7) 0.8337(11) 0.4013(5) 0.095(4) Uani 1 1 d . . .
N11 N 0.9631(4) -0.2110(6) -0.0084(3) 0.0386(18) Uani 1 1 d . . .
O1 O 0.8580(3) 0.5013(4) 0.0157(2) 0.0331(14) Uani 1 1 d . . .
O2 O 0.9686(3) 0.5100(5) 0.1126(2) 0.0349(14) Uani 1 1 d . . .
O3 O 0.6883(3) 0.1652(5) 0.1991(2) 0.0338(14) Uani 1 1 d . . .
O4 O 0.7563(4) -0.0004(6) 0.0517(3) 0.0567(19) Uani 1 1 d . . .
O5 O 0.8936(3) -0.0941(5) 0.0263(3) 0.0431(16) Uani 1 1 d . . .
O6 O 0.9781(4) -0.0688(6) 0.1448(3) 0.0486(17) Uani 1 1 d . . .
O7A O 0.207(3) 0.972(4) 0.3445(17) 0.59(4) Uani 1 1 d . . .
O8A O 0.9087(8) 0.5848(10) 0.3109(6) 0.127(4) Uani 1 1 d . . .
Ru1 Ru 0.86671(3) 0.46532(6) 0.09524(3) 0.02618(18) Uani 1 1 d . . .
Ru2 Ru 0.750000 0.03307(10) 0.250000 0.0311(2) Uani 1 2 d S T P
Cl1 Cl 0.500000 0.500000 0.000000 0.215(5) Uani 1 2 d DS U P
O11 O 0.5413(10) 0.5933(18) -0.0142(9) 0.211(7) Uani 0.5 1 d D U P
O12 O 0.4410(8) 0.470(3) -0.0483(5) 0.216(7) Uani 0.5 1 d D U P
O13 O 0.5394(12) 0.3858(15) 0.0181(11) 0.248(8) Uani 0.5 1 d D U P
O14 O 0.4747(11) 0.545(2) 0.0421(7) 0.218(7) Uani 0.5 1 d 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 0.0033 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'
Cl Cl 0.1484 0.1585 '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
N4 C1 Ru1 176.6(7) . .
C2A C1A C6 119.0(9) . .
C2A C1A C8 124.4(8) . .
C6 C1A C8 116.0(9) . .
O1 C1B C2B 118.4(7) . .
O1 C1B C5B 123.4(7) . .
C2B C1B C5B 118.0(8) . .
N1D C1D H1D1 109.5 . .
N1D C1D H1D2 109.5 . .
H1D1 C1D H1D2 109.5 . .
N1D C1D H1D3 109.5 . .
H1D1 C1D H1D3 109.5 . .
H1D2 C1D H1D3 109.5 . .
N2 C1Q C41 128.2(9) . .
N2 C1Q H1Q 115.9 . .
C41 C1Q H1Q 115.9 . .
N3 C2 Ru1 172.4(7) . .
O3 C2A C1A 123.0(8) . .
O3 C2A C4A 118.8(8) . .
C1A C2A C4A 118.2(9) . .
C3B C2B C1B 121.6(9) . .
C3B C2B H2B 119.2 . .
C1B C2B H2B 119.2 . .
N7 C3 Ru2 176.1(8) . .
C2B C3B C5 120.4(10) . .
C2B C3B H3B 119.8 . .
C5 C3B H3B 119.8 . .
O8A C3D N1D 109(3) . .
O8A C3D H3D 125.6 . .
N1D C3D H3D 125.6 . .
C34 C4A C2A 120.8(8) . .
C34 C4A H4A 119.6 . .
C2A C4A H4A 119.6 . .
C5 C4B C5B 121.3(10) . .
C5 C4B H4B 119.3 . .
C5B C4B H4B 119.3 . .
N6 C4D H4D1 109.5 . .
N6 C4D H4D2 109.5 . .
H4D1 C4D H4D2 109.5 . .
N6 C4D H4D3 109.5 . .
H4D1 C4D H4D3 109.5 . .
H4D2 C4D H4D3 109.5 . .
C4B C5 C3B 120.3(11) . .
C4B C5 H5 119.8 . .
C3B C5 H5 119.8 . .
N5 C5A C31 112.7(8) . .
N5 C5A H5AA 109.0 . .
C31 C5A H5AA 109.0 . .
N5 C5A H5AB 109.0 . .
C31 C5A H5AB 109.0 . .
H5AA C5A H5AB 107.8 . .
C4B C5B C6B 118.6(8) . .
C4B C5B C1B 118.2(8) . .
C6B C5B C1B 123.2(8) . .
N6 C5D H5D1 109.5 . .
N6 C5D H5D2 109.5 . .
H5D1 C5D H5D2 109.5 . .
N6 C5D H5D3 109.5 . .
H5D1 C5D H5D3 109.5 . .
H5D2 C5D H5D3 109.5 . .
C55 C6 C1A 120.6(10) . .
C55 C6 H6 119.7 . .
C1A C6 H6 119.7 . .
N1 C6B C5B 127.5(8) . .
N1 C6B H6B 116.2 . .
C5B C6B H6B 116.2 . .
O5 C7A N11 123.4(8) . .
O5 C7A H7A 118.3 . .
N11 C7A H7A 118.3 . .
N1 C7B C123 109.2(7) . .
N1 C7B H7BA 109.8 . .
C123 C7B H7BA 109.8 . .
N1 C7B H7BB 109.8 . .
C123 C7B H7BB 109.8 . .
H7BA C7B H7BB 108.3 . .
N5 C8 C1A 123.8(9) . .
N5 C8 H8 118.1 . .
C1A C8 H8 118.1 . .
N11 C8A H8AA 109.5 . .
N11 C8A H8AB 109.5 . .
H8AA C8A H8AB 109.5 . .
N11 C8A H8AC 109.5 . .
H8AA C8A H8AC 109.5 . .
H8AB C8A H8AC 109.5 . .
N11 C9 H9A 109.5 . .
N11 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
N11 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
O4 C11 N8 127.4(13) . .
O4 C11 H11 116.3 . .
N8 C11 H11 116.3 . .
N1D C12D H12E 109.5 . .
N1D C12D H12F 109.5 . .
H12E C12D H12F 109.5 . .
N1D C12D H12G 109.5 . .
H12E C12D H12G 109.5 . .
H12F C12D H12G 109.5 . .
O6 C15 N6 128.3(13) . .
O6 C15 H15 115.9 . .
N6 C15 H15 115.9 . .
C128 C18 C22 118.1(12) . .
C128 C18 H18 121.0 . .
C22 C18 H18 121.0 . .
C18 C22 C41 122.6(12) . .
C18 C22 H22 118.7 . .
C41 C22 H22 118.7 . .
N8 C30 H30A 109.5 . .
N8 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
N8 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C5A C31 C5A 118.5(11) 2_655 .
C5A C31 H31A 107.7 2_655 .
C5A C31 H31A 107.7 . .
C5A C31 H31B 107.7 2_655 .
C5A C31 H31B 107.7 . .
H31A C31 H31B 107.1 . .
C4A C34 C55 120.8(9) . .
C4A C34 H34 119.6 . .
C55 C34 H34 119.6 . .
O2 C40 C127 120.3(8) . .
O2 C40 C41 121.1(8) . .
C127 C40 C41 118.5(9) . .
C40 C41 C22 117.6(10) . .
C40 C41 C1Q 126.1(10) . .
C22 C41 C1Q 115.9(10) . .
O7A C42 N9 104(3) . .
O7A C42 H42 128.1 . .
N9 C42 H42 128.1 . .
N9 C43 H43A 109.5 . .
N9 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
N9 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
N9 C44 H44A 109.5 . .
N9 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
N9 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C6 C55 C34 120.4(10) . .
C6 C55 H55 119.8 . .
C34 C55 H55 119.8 . .
N8 C56 H56A 109.5 . .
N8 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
N8 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
C124 C123 C7B 113.8(7) . .
C124 C123 H12A 108.8 . .
C7B C123 H12A 108.8 . .
C124 C123 H12B 108.8 . .
C7B C123 H12B 108.8 . .
H12A C123 H12B 107.7 . .
C123 C124 N2 114.2(7) . .
C123 C124 H12C 108.7 . .
N2 C124 H12C 108.7 . .
C123 C124 H12D 108.7 . .
N2 C124 H12D 108.7 . .
H12C C124 H12D 107.6 . .
C128 C127 C40 122.6(10) . .
C128 C127 H127 118.7 . .
C40 C127 H127 118.7 . .
C127 C128 C18 120.6(10) . .
C127 C128 H128 119.7 . .
C18 C128 H128 119.7 . .
N3 Mn1 N7 90.5(3) . .
N3 Mn1 O4 89.7(3) . .
N7 Mn1 O4 90.4(3) . .
N3 Mn1 O5 90.3(2) . .
N7 Mn1 O5 175.2(3) . .
O4 Mn1 O5 94.4(3) . .
N3 Mn1 O6 90.5(3) . .
N7 Mn1 O6 90.8(3) . .
O4 Mn1 O6 178.7(3) . .
O5 Mn1 O6 84.4(2) . .
N3 Mn1 N4 177.9(3) . 1_545
N7 Mn1 N4 91.4(3) . 1_545
O4 Mn1 N4 89.5(3) . 1_545
O5 Mn1 N4 87.8(2) . 1_545
O6 Mn1 N4 90.2(3) . 1_545
C6B N1 C7B 117.8(7) . .
C6B N1 Ru1 122.7(6) . .
C7B N1 Ru1 119.1(6) . .
C12D N1D C3D 109(3) . .
C12D N1D C1D 124(3) . .
C3D N1D C1D 127(3) . .
C1Q N2 C124 113.2(8) . .
C1Q N2 Ru1 122.5(6) . .
C124 N2 Ru1 124.1(6) . .
C2 N3 Mn1 155.8(6) . .
C1 N4 Mn1 152.2(6) . 1_565
C8 N5 C5A 117.7(8) . .
C8 N5 Ru2 125.0(6) . .
C5A N5 Ru2 117.3(6) . .
C15 N6 C4D 117.1(15) . .
C15 N6 C5D 123.4(17) . .
C4D N6 C5D 119.2(17) . .
C3 N7 Mn1 152.8(7) . .
C11 N8 C56 117.3(13) . .
C11 N8 C30 122.6(13) . .
C56 N8 C30 120.0(12) . .
C42 N9 C44 112.5(18) . .
C42 N9 C43 130.8(19) . .
C44 N9 C43 115.8(17) . .
C7A N11 C9 121.1(7) . .
C7A N11 C8A 120.9(7) . .
C9 N11 C8A 118.0(7) . .
C1B O1 Ru1 123.6(5) . .
C40 O2 Ru1 129.3(5) . .
C2A O3 Ru2 122.4(5) . .
C11 O4 Mn1 126.4(7) . .
C7A O5 Mn1 121.1(6) . .
C15 O6 Mn1 125.2(7) . .
O1 Ru1 O2 85.3(2) . .
O1 Ru1 N1 89.0(2) . .
O2 Ru1 N1 173.5(2) . .
O1 Ru1 N2 174.6(2) . .
O2 Ru1 N2 90.6(3) . .
N1 Ru1 N2 95.2(3) . .
O1 Ru1 C2 91.7(3) . .
O2 Ru1 C2 92.5(3) . .
N1 Ru1 C2 90.9(3) . .
N2 Ru1 C2 84.9(3) . .
O1 Ru1 C1 89.5(3) . .
O2 Ru1 C1 87.0(3) . .
N1 Ru1 C1 89.7(3) . .
N2 Ru1 C1 93.9(3) . .
C2 Ru1 C1 178.7(4) . .
O3 Ru2 O3 93.8(3) 2_655 .
O3 Ru2 N5 88.3(2) 2_655 2_655
O3 Ru2 N5 177.9(3) . 2_655
O3 Ru2 N5 177.9(3) 2_655 .
O3 Ru2 N5 88.3(2) . .
N5 Ru2 N5 89.6(4) 2_655 .
O3 Ru2 C3 90.4(3) 2_655 .
O3 Ru2 C3 91.6(3) . .
N5 Ru2 C3 88.1(3) 2_655 .
N5 Ru2 C3 89.8(3) . .
O3 Ru2 C3 91.6(3) 2_655 2_655
O3 Ru2 C3 90.4(3) . 2_655
N5 Ru2 C3 89.8(3) 2_655 2_655
N5 Ru2 C3 88.1(3) . 2_655
C3 Ru2 C3 177.1(5) . 2_655
O11 Cl1 O11 180.0(11) 3_665 .
O11 Cl1 O14 111.1(4) 3_665 3_665
O11 Cl1 O14 68.9(4) . 3_665
O11 Cl1 O14 68.9(4) 3_665 .
O11 Cl1 O14 111.1(4) . .
O14 Cl1 O14 180.0 3_665 .
O11 Cl1 O13 110.2(4) 3_665 3_665
O11 Cl1 O13 69.8(4) . 3_665
O14 Cl1 O13 109.8(4) 3_665 3_665
O14 Cl1 O13 70.2(4) . 3_665
O11 Cl1 O13 69.8(4) 3_665 .
O11 Cl1 O13 110.2(4) . .
O14 Cl1 O13 70.2(4) 3_665 .
O14 Cl1 O13 109.8(4) . .
O13 Cl1 O13 180.0 3_665 .
O11 Cl1 O12 70.9(4) 3_665 .
O11 Cl1 O12 109.1(4) . .
O14 Cl1 O12 71.5(4) 3_665 .
O14 Cl1 O12 108.5(4) . .
O13 Cl1 O12 71.9(4) 3_665 .
O13 Cl1 O12 108.1(4) . .
O11 Cl1 O12 109.1(4) 3_665 3_665
O11 Cl1 O12 70.9(4) . 3_665
O14 Cl1 O12 108.5(4) 3_665 3_665
O14 Cl1 O12 71.5(4) . 3_665
O13 Cl1 O12 108.1(4) 3_665 3_665
O13 Cl1 O12 71.9(4) . 3_665
O12 Cl1 O12 180.0 . 3_665
Cl1 O11 O14 55.8(3) . 3_665
Cl1 O11 O13 55.5(3) . 3_665
O14 O11 O13 92.5(5) 3_665 3_665
Cl1 O11 O12 55.4(3) . 3_665
O14 O11 O12 91.0(5) 3_665 3_665
O13 O11 O12 90.1(5) 3_665 3_665
Cl1 O12 O11 53.7(3) . 3_665
Cl1 O12 O14 53.6(3) . 3_665
O11 O12 O14 89.1(5) 3_665 3_665
Cl1 O12 O13 53.6(3) . 3_665
O11 O12 O13 88.3(5) 3_665 3_665
O14 O12 O13 87.8(5) 3_665 3_665
Cl1 O13 O11 54.7(3) . 3_665
Cl1 O13 O14 54.7(3) . 3_665
O11 O13 O14 91.5(5) 3_665 3_665
Cl1 O13 O12 54.5(3) . 3_665
O11 O13 O12 89.2(5) 3_665 3_665
O14 O13 O12 88.7(5) 3_665 3_665
Cl1 O14 O11 55.3(3) . 3_665
Cl1 O14 O13 55.1(3) . 3_665
O11 O14 O13 91.9(5) 3_665 3_665
Cl1 O14 O12 54.9(3) . 3_665
O11 O14 O12 90.5(5) 3_665 3_665
O13 O14 O12 89.1(5) 3_665 3_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N4 1.140(9) .
C1 Ru1 2.059(8) .
C1A C2A 1.407(12) .
C1A C6 1.428(13) .
C1A C8 1.451(13) .
C1B O1 1.305(10) .
C1B C2B 1.410(11) .
C1B C5B 1.421(11) .
C1D N1D 1.44(3) .
C1D H1D1 0.9600 .
C1D H1D2 0.9600 .
C1D H1D3 0.9600 .
C1Q N2 1.283(12) .
C1Q C41 1.441(14) .
C1Q H1Q 0.9300 .
C2 N3 1.156(9) .
C2 Ru1 2.052(8) .
C2A O3 1.312(10) .
C2A C4A 1.411(12) .
C2B C3B 1.369(13) .
C2B H2B 0.9300 .
C3 N7 1.132(9) .
C3 Ru2 2.056(7) .
C3B C5 1.370(15) .
C3B H3B 0.9300 .
C3D O8A 1.26(3) .
C3D N1D 1.43(4) .
C3D H3D 0.9300 .
C4A C34 1.371(13) .
C4A H4A 0.9300 .
C4B C5 1.369(15) .
C4B C5B 1.417(13) .
C4B H4B 0.9300 .
C4D N6 1.43(2) .
C4D H4D1 0.9600 .
C4D H4D2 0.9600 .
C4D H4D3 0.9600 .
C5 H5 0.9300 .
C5A N5 1.503(10) .
C5A C31 1.513(12) .
C5A H5AA 0.9700 .
C5A H5AB 0.9700 .
C5B C6B 1.417(13) .
C5D N6 1.49(2) .
C5D H5D1 0.9600 .
C5D H5D2 0.9600 .
C5D H5D3 0.9600 .
C6 C55 1.354(14) .
C6 H6 0.9300 .
C6B N1 1.292(12) .
C6B H6B 0.9300 .
C7A O5 1.237(9) .
C7A N11 1.325(10) .
C7A H7A 0.9300 .
C7B N1 1.481(10) .
C7B C123 1.502(13) .
C7B H7BA 0.9700 .
C7B H7BB 0.9700 .
C8 N5 1.258(12) .
C8 H8 0.9300 .
C8A N11 1.464(11) .
C8A H8AA 0.9600 .
C8A H8AB 0.9600 .
C8A H8AC 0.9600 .
C9 N11 1.449(11) .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C11 O4 1.223(13) .
C11 N8 1.338(14) .
C11 H11 0.9300 .
C12D N1D 1.32(3) .
C12D H12E 0.9600 .
C12D H12F 0.9600 .
C12D H12G 0.9600 .
C15 O6 1.164(14) .
C15 N6 1.324(16) .
C15 H15 0.9300 .
C18 C128 1.381(17) .
C18 C22 1.388(17) .
C18 H18 0.9300 .
C22 C41 1.415(16) .
C22 H22 0.9300 .
C30 N8 1.458(17) .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C34 C55 1.377(14) .
C34 H34 0.9300 .
C40 O2 1.285(10) .
C40 C127 1.395(13) .
C40 C41 1.407(13) .
C42 O7A 1.28(4) .
C42 N9 1.32(2) .
C42 H42 0.9300 .
C43 N9 1.44(2) .
C43 H43A 0.9600 .
C43 H43B 0.9600 .
C43 H43C 0.9600 .
C44 N9 1.33(2) .
C44 H44A 0.9600 .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
C55 H55 0.9300 .
C56 N8 1.446(18) .
C56 H56A 0.9600 .
C56 H56B 0.9600 .
C56 H56C 0.9600 .
C123 C124 1.494(13) .
C123 H12A 0.9700 .
C123 H12B 0.9700 .
C124 N2 1.500(10) .
C124 H12C 0.9700 .
C124 H12D 0.9700 .
C127 C128 1.359(15) .
C127 H127 0.9300 .
C128 H128 0.9300 .
Mn1 N3 2.171(6) .
Mn1 N7 2.189(7) .
Mn1 O4 2.192(7) .
Mn1 O5 2.194(5) .
Mn1 O6 2.200(7) .
Mn1 N4 2.210(6) 1_545
N1 Ru1 2.024(7) .
N2 Ru1 2.039(7) .
N5 Ru2 2.023(7) .
O1 Ru1 2.014(5) .
O2 Ru1 2.018(6) .
O3 Ru2 2.018(6) .
Cl1 O11 1.409(4) 3_665
Cl1 O11 1.409(4) .
Cl1 O14 1.417(5) 3_665
Cl1 O14 1.417(4) .
Cl1 O13 1.424(5) 3_665
Cl1 O13 1.424(5) .
Cl1 O12 1.440(5) .
Cl1 O12 1.440(5) 3_665
O11 O14 1.597(11) 3_665
O11 O13 1.621(11) 3_665
O11 O12 1.653(11) 3_665
O12 O14 1.670(11) 3_665
O12 O13 1.682(11) 3_665
O13 O14 1.633(11) 3_665
