#------------------------------------------------------------------------------
#$Date: 2019-11-07 22:56:06 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223896 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/12/1551227.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_1551227
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_moiety
'0.5(C220 H284 Mn6 N52 O52 Ru8), 4(C3 H7 N O), 2(Cl O4)'
_chemical_formula_sum            'C122 H170 Cl2 Mn3 N30 O38 Ru4'
_chemical_formula_weight         3304.87
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2019-05-09
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-05-15 deposited with the CCDC.    2019-06-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.873(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.1723(4)
_cell_length_b                   41.9114(12)
_cell_length_c                   13.5236(4)
_cell_measurement_reflns_used    1985
_cell_measurement_temperature    159.95(10)
_cell_measurement_theta_max      25.45
_cell_measurement_theta_min      3.50
_cell_volume                     7454.5(4)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      159.95(10)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_unetI/netI     0.0866
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            29982
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.623
_diffrn_standards_decay_%        'not applied'
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.759
_exptl_absorpt_correction_T_max  0.9854
_exptl_absorpt_correction_T_min  0.7653
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic dark brown'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_description       plate
_exptl_crystal_F_000             3402
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.013
_refine_diff_density_min         -1.327
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     937
_refine_ls_number_reflns         13161
_refine_ls_number_restraints     775
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0897
_refine_ls_R_factor_gt           0.0668
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0288P)²+11.4533P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1159
_refine_ls_wR_factor_ref         0.1240
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10469
_reflns_number_total             13161
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt01593k2.cif
_cod_data_source_block           shi_3147_maan
_cod_depositor_comments
'Adding full bibliography for 1551223--1551228.cif.'
_cod_database_code               1551227
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O14-C59 = O14A-C59A
 1.2 with sigma of 0.01
 Cl1-O19X \\sim Cl1-O19 \\sim Cl1-O16X \\sim Cl1-O16 \\sim Cl1-O17 \\sim
Cl1-O18X \\sim Cl1-O18
 with sigma of 0.01
 N6-C28 \\sim N6A-C28A
 with sigma of 0.01
 O6-N7 \\sim O6A-N7A
 with sigma of 0.04
 Mn1-O6 \\sim Mn1-O6A
 with sigma of 0.01
 O6A-C22A \\sim O6-C22
 with sigma of 0.01
 N7A-C22A \\sim N7-C22
 with sigma of 0.01
 Mn1-O5 \\sim Mn1-O5A
 with sigma of 0.02
 Mn1-C25 \\sim Mn1-C25A
 with sigma of 0.04
 O5-N8 \\sim O5A-N8A
 with sigma of 0.04
 O5-C25 \\sim O5A-C25A
 with sigma of 0.01
 N8-C25 \\sim N8A-C25A
 with sigma of 0.01
 N6-C29 \\sim N6A-C30A
 with sigma of 0.02
 N6-C30 \\sim N6A-C29A
 with sigma of 0.02
 C29-C30 \\sim C30A-C29A
 with sigma of 0.04
 N6-C29 \\sim N6A-C29A \\sim N6-C30 \\sim N6A-C30A
 with sigma of 0.01
 N7-C23 \\sim N7A-C23A
 with sigma of 0.02
 N7-C24X \\sim N7A-C24Y
 with sigma of 0.02
 C23-C24X \\sim C23A-C24Y
 with sigma of 0.04
 N7-C23 \\sim N7A-C24Y \\sim N7-C24X \\sim N7A-C23A
 with sigma of 0.01
 N13-C55 \\sim N13-C55A
 with sigma of 0.01
 N8-C27 \\sim N8A-C27A
 with sigma of 0.02
 C25-C27 \\sim C25A-C27A
 with sigma of 0.04
 N8-C26 \\sim N8A-C26A
 with sigma of 0.02
 C25-C26 \\sim C25A-C26A
 with sigma of 0.04
 C26-C27 \\sim C26A-C27A
 with sigma of 0.04
 N8-C27 \\sim N8-C26 \\sim N8A-C26A \\sim N8A-C27A
 with sigma of 0.01
 N15-C59A \\sim N15-C59
 with sigma of 0.01
 N15-C60A \\sim N15-C60 \\sim N15-C61A \\sim N15-C61
 with sigma of 0.01
 Mn1-O7 \\sim Mn1-O7A
 with sigma of 0.02
 O7-N6 \\sim O7A-N6A
 with sigma of 0.04
 O7-C28 \\sim O7A-C28A
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.01 and sigma
for terminal atoms of 0.02
Uiso(O18) = Uiso(O18X)
Uiso(O16) = Uiso(O16X) = Uiso(O19X) = Uiso(O19)
Uanis(O14A) = Uanis(O14)
Uanis(C28A) = Uanis(C28)
Uanis(N6) = Uanis(N6A)
Uanis(O6A) = Uanis(O6)
Uanis(C22A) = Uanis(C22)
Uanis(N7) = Uanis(N7A)
Uanis(O5) = Uanis(O5A)
Uanis(C25A) = Uanis(C25)
Uanis(N8A) = Uanis(N8)
Uanis(C29) = Uanis(C29A) = Uanis(C30) = Uanis(C30A)
Uanis(C23) = Uanis(C24Y) = Uanis(C24X) = Uanis(C23A)
Uanis(C61) = Uanis(C61A) = Uanis(C60) = Uanis(C60A)
Uanis(C27) = Uanis(C26A) = Uanis(C26) = Uanis(C27A)
Uanis(C59A) = Uanis(C59)
Uanis(O7) = Uanis(O7A)
4. Others
 Sof(C59A)=Sof(H59A)=Sof(C60A)=Sof(H60D)=Sof(H60E)=Sof(H60F)=Sof(C61A)=
 Sof(H61D)=Sof(H61E)=Sof(H61F)=Sof(O14A)=1-FVAR(1)
 Sof(C59)=Sof(H59)=Sof(C60)=Sof(H60A)=Sof(H60B)=Sof(H60C)=Sof(C61)=Sof(H61A)=
 Sof(H61B)=Sof(H61C)=Sof(O14)=FVAR(1)
 Sof(C28A)=Sof(H28A)=Sof(C29A)=Sof(H29D)=Sof(H29E)=Sof(H29F)=Sof(C30A)=
 Sof(H30D)=Sof(H30E)=Sof(H30F)=Sof(N6A)=Sof(O7A)=1-FVAR(2)
 Sof(C28)=Sof(H28)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=Sof(C30)=Sof(H30A)=
 Sof(H30B)=Sof(H30C)=Sof(N6)=Sof(O7)=FVAR(2)
 Sof(C22A)=Sof(H22A)=Sof(C23A)=Sof(H23D)=Sof(H23E)=Sof(H23F)=Sof(C24Y)=
 Sof(H24D)=Sof(H24E)=Sof(H24F)=Sof(N7A)=Sof(O6A)=1-FVAR(3)
 Sof(C22)=Sof(H22)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=Sof(C24X)=Sof(H24A)=
 Sof(H24B)=Sof(H24C)=Sof(N7)=Sof(O6)=FVAR(3)
 Sof(C25A)=Sof(H25A)=Sof(C26A)=Sof(H26D)=Sof(H26E)=Sof(H26F)=Sof(C27A)=
 Sof(H27D)=Sof(H27E)=Sof(H27F)=Sof(N8A)=Sof(O5A)=1-FVAR(4)
 Sof(C25)=Sof(H25)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=Sof(C27)=Sof(H27A)=
 Sof(H27B)=Sof(H27C)=Sof(N8)=Sof(O5)=FVAR(4)
 Fixed Sof: C55(0.5) H55A(0.5) H55B(0.5) H55C(0.5) C55A(0.5) H55D(0.5)
 H55E(0.5) H55F(0.5) O16(0.5) O18(0.5) O19X(0.5) O16X(0.5) O18X(0.5) O19(0.5)
5.a Riding coordinates:
 C7(H7A,H7B,H7C), C18(H18A,H18B,H18C), C48(H48A,H48B,H48C), C49(H49A,H49B,
 H49C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C54(H54A,H54B,H54C), C23(H23A,
 H23B,H23C), C24X(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C),
 C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C55(H55A,H55B,H55C), C23A(H23D,H23E,
 H23F), C24Y(H24D,H24E,H24F), C26A(H26D,H26E,H26F), C27A(H27D,H27E,H27F),
 C29A(H29D,H29E,H29F), C30A(H30D,H30E,H30F), C55A(H55D,H55E,H55F), C57(H57A,
 H57B,H57C), C58(H58A,H58B,H58C), C60(H60A,H60B,H60C), C61(H61A,H61B,H61C),
 C60A(H60D,H60E,H60F), C61A(H61D,H61E,H61F)
5.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C39(H39A,H39B), C40(H40A,H40B)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C8(H8), C11(H11), C13(H13), C14(H14), C15(H15),
 C34(H34), C35(H35), C36(H36), C38(H38), C41(H41), C43(H43), C44(H44), C45(H45),
  C50(H50), C53(H53), C22(H22), C25(H25), C28(H28), C22A(H22A), C25A(H25A),
 C28A(H28A), C56(H56), C59(H59), C59A(H59A)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6885(4) 0.72637(13) 0.2935(4) 0.0248(12) Uani 1 1 d . . . . .
C2 C 0.7559(4) 0.70949(13) 0.2541(4) 0.0298(13) Uani 1 1 d . . . . .
C3 C 0.8544(5) 0.71901(16) 0.2800(5) 0.0440(16) Uani 1 1 d . . . . .
H3 H 0.897179 0.707865 0.251833 0.053 Uiso 1 1 calc R . . . .
C4 C 0.8927(5) 0.74530(17) 0.3482(6) 0.0534(19) Uani 1 1 d . . . . .
H4 H 0.960751 0.752175 0.364420 0.064 Uiso 1 1 calc R . . . .
C5 C 0.8329(5) 0.76082(16) 0.3908(5) 0.0463(17) Uani 1 1 d . . . . .
H5 H 0.860065 0.778222 0.437855 0.056 Uiso 1 1 calc R . . . .
C6 C 0.7312(4) 0.75161(14) 0.3667(4) 0.0320(14) Uani 1 1 d . . . . .
C7 C 0.7790(5) 0.66320(16) 0.1649(6) 0.0550(19) Uani 1 1 d . . . . .
H7A H 0.808857 0.674718 0.120585 0.083 Uiso 1 1 d R . . . .
H7B H 0.740917 0.644728 0.125595 0.083 Uiso 1 1 d R . . . .
H7C H 0.833347 0.655928 0.230375 0.083 Uiso 1 1 d R . . . .
C8 C 0.6796(5) 0.76569(14) 0.4294(4) 0.0348(15) Uani 1 1 d . . . . .
H8 H 0.717855 0.779737 0.485051 0.042 Uiso 1 1 calc R . . . .
C9 C 0.5433(5) 0.77330(14) 0.4939(4) 0.0376(15) Uani 1 1 d . . . . .
H9A H 0.585900 0.790866 0.536615 0.045 Uiso 1 1 calc R . . . .
H9B H 0.540600 0.756115 0.543033 0.045 Uiso 1 1 calc R . . . .
C10 C 0.4379(5) 0.78522(14) 0.4306(4) 0.0387(15) Uani 1 1 d . . . . .
H10A H 0.399376 0.788177 0.477749 0.046 Uiso 1 1 calc R . . . .
H10B H 0.441445 0.806004 0.397322 0.046 Uiso 1 1 calc R . . . .
C11 C 0.2921(5) 0.75584(13) 0.3204(4) 0.0320(14) Uani 1 1 d . . . . .
H11 H 0.257278 0.766398 0.358909 0.038 Uiso 1 1 calc R . . . .
C12 C 0.2330(4) 0.73497(13) 0.2363(4) 0.0307(14) Uani 1 1 d . . . . .
C13 C 0.1280(5) 0.73124(15) 0.2201(5) 0.0408(16) Uani 1 1 d . . . . .
H13 H 0.101910 0.741466 0.267171 0.049 Uiso 1 1 calc R . . . .
C14 C 0.0653(5) 0.71345(17) 0.1389(5) 0.0496(18) Uani 1 1 d . . . . .
H14 H -0.003921 0.711130 0.130509 0.060 Uiso 1 1 calc R . . . .
C15 C 0.1000(5) 0.69856(15) 0.0679(5) 0.0408(16) Uani 1 1 d . . . . .
H15 H 0.054887 0.686100 0.011300 0.049 Uiso 1 1 calc R . . . .
C16 C 0.2003(4) 0.70182(14) 0.0792(4) 0.0310(14) Uani 1 1 d . . . . .
C17 C 0.2714(4) 0.71998(13) 0.1646(4) 0.0260(13) Uani 1 1 d . . . . .
C18 C 0.1754(5) 0.67093(18) -0.0761(5) 0.057(2) Uani 1 1 d . . . . .
H18A H 0.118885 0.684467 -0.119802 0.086 Uiso 1 1 d R . . . .
H18B H 0.148775 0.652707 -0.049242 0.086 Uiso 1 1 d R . . . .
H18C H 0.212865 0.663217 -0.119382 0.086 Uiso 1 1 d R . . . .
C19 C 0.4894(4) 0.77864(12) 0.2036(4) 0.0198(11) Uani 1 1 d . . . . .
C20 C 0.4727(4) 0.70057(13) 0.3808(4) 0.0246(12) Uani 1 1 d . . . . .
C21 C 0.4652(4) 0.59397(12) 0.4208(4) 0.0233(12) Uani 1 1 d . . . . .
C31 C 0.4385(4) 0.55678(12) 0.1297(4) 0.0214(12) Uani 1 1 d . . . . .
C32 C 0.6727(4) 0.58122(13) 0.3746(4) 0.0274(13) Uani 1 1 d . . . . .
C33 C 0.7686(4) 0.56713(14) 0.4371(4) 0.0352(15) Uani 1 1 d . . . . .
C34 C 0.8525(5) 0.58555(16) 0.4870(5) 0.0479(18) Uani 1 1 d . . . . .
H34 H 0.914818 0.575796 0.529889 0.058 Uiso 1 1 calc R . . . .
C35 C 0.8468(5) 0.61843(17) 0.4753(5) 0.0525(19) Uani 1 1 d . . . . .
H35 H 0.905173 0.631097 0.511014 0.063 Uiso 1 1 calc R . . . .
C36 C 0.7588(5) 0.63269(15) 0.4134(5) 0.0421(16) Uani 1 1 d . . . . .
H36 H 0.757061 0.655218 0.405095 0.051 Uiso 1 1 calc R . . . .
C37 C 0.6700(4) 0.61494(13) 0.3614(4) 0.0285(13) Uani 1 1 d . . . . .
C38 C 0.5824(4) 0.63206(13) 0.2923(4) 0.0280(13) Uani 1 1 d . . . . .
H38 H 0.590909 0.653994 0.279956 0.034 Uiso 1 1 calc R . . . .
C39 C 0.4079(4) 0.63897(13) 0.1748(4) 0.0297(13) Uani 1 1 d . . . . .
H39A H 0.395121 0.633805 0.099459 0.036 Uiso 1 1 calc R . . . .
H39B H 0.423372 0.662027 0.186093 0.036 Uiso 1 1 calc R . . . .
C40 C 0.3157(4) 0.63078(12) 0.2008(4) 0.0304(14) Uani 1 1 d . . . . .
H40A H 0.321569 0.640627 0.269335 0.037 Uiso 1 1 calc R . . . .
H40B H 0.253237 0.638921 0.144323 0.037 Uiso 1 1 calc R . . . .
C41 C 0.2261(4) 0.58051(13) 0.1736(4) 0.0297(13) Uani 1 1 d . . . . .
H41 H 0.166324 0.592549 0.137588 0.036 Uiso 1 1 calc R . . . .
C42 C 0.2143(4) 0.54660(13) 0.1856(4) 0.0314(14) Uani 1 1 d . . . . .
C43 C 0.1151(5) 0.53374(16) 0.1340(5) 0.0456(17) Uani 1 1 d . . . . .
H43 H 0.061664 0.547397 0.092193 0.055 Uiso 1 1 calc R . . . .
C44 C 0.0952(5) 0.50301(17) 0.1429(5) 0.0498(18) Uani 1 1 d . . . . .
H44 H 0.028398 0.494973 0.106966 0.060 Uiso 1 1 calc R . . . .
C45 C 0.1727(5) 0.48261(15) 0.2053(5) 0.0409(16) Uani 1 1 d . . . . .
H45 H 0.157866 0.460760 0.211481 0.049 Uiso 1 1 calc R . . . .
C46 C 0.2701(4) 0.49372(13) 0.2578(4) 0.0284(13) Uani 1 1 d . . . . .
C47 C 0.2943(4) 0.52681(13) 0.2494(4) 0.0241(12) Uani 1 1 d . . . . .
C48 C 0.3322(6) 0.44317(15) 0.3301(6) 0.061(2) Uani 1 1 d . . . . .
H48A H 0.302505 0.433399 0.259304 0.092 Uiso 1 1 d R . . . .
H48B H 0.285215 0.440759 0.367444 0.092 Uiso 1 1 d R . . . .
H48C H 0.396725 0.432599 0.370934 0.092 Uiso 1 1 d R . . . .
C49 C 0.8583(5) 0.51892(17) 0.5033(6) 0.063(2) Uani 1 1 d . . . . .
H49A H 0.911694 0.523596 0.475674 0.095 Uiso 1 1 d R . . . .
H49B H 0.846634 0.495836 0.501264 0.095 Uiso 1 1 d R . . . .
H49C H 0.879664 0.526496 0.576974 0.095 Uiso 1 1 d R . . . .
C50 C 0.5476(4) 0.48708(13) 0.2444(4) 0.0287(13) Uani 1 1 d . . . . .
H50 H 0.512145 0.506404 0.242952 0.034 Uiso 1 1 calc R . . . .
C51 C 0.5857(5) 0.48560(13) 0.4354(4) 0.0357(15) Uani 1 1 d . . . . .
H51A H 0.550227 0.506171 0.420741 0.054 Uiso 1 1 d R . . . .
H51B H 0.654727 0.488571 0.487981 0.054 Uiso 1 1 d R . . . .
H51C H 0.548707 0.470621 0.463361 0.054 Uiso 1 1 d R . . . .
C52 C 0.6466(5) 0.44354(16) 0.3471(5) 0.055(2) Uani 1 1 d . . . . .
H52A H 0.612153 0.426517 0.370371 0.083 Uiso 1 1 d R . . . .
H52B H 0.715663 0.446287 0.399961 0.083 Uiso 1 1 d R . . . .
H52C H 0.649943 0.437827 0.278231 0.083 Uiso 1 1 d R . . . .
C53 C 0.7043(5) 0.53526(16) 0.1245(5) 0.0411(16) Uani 1 1 d . . . . .
H53 H 0.681654 0.539816 0.180864 0.049 Uiso 1 1 calc R . . . .
C54 C 0.8309(6) 0.53738(19) 0.0489(6) 0.070(2) Uani 1 1 d . . . . .
H54A H 0.778223 0.525640 -0.007703 0.105 Uiso 1 1 d R . . . .
H54B H 0.892873 0.524420 0.076547 0.105 Uiso 1 1 d R . . . .
H54C H 0.845633 0.557430 0.020227 0.105 Uiso 1 1 d R . . . .
Mn1 Mn 0.47637(6) 0.65278(2) 0.57253(6) 0.02259(19) Uani 1 1 d D . . . .
Mn2 Mn 0.500000 0.500000 0.000000 0.0211(3) Uani 1 2 d S T P . .
N1 N 0.3877(4) 0.76172(10) 0.3488(3) 0.0268(11) Uani 1 1 d . . . . .
N2 N 0.5866(4) 0.76096(10) 0.4170(3) 0.0271(11) Uani 1 1 d . . . . .
N3 N 0.4864(4) 0.80132(11) 0.1555(3) 0.0304(11) Uani 1 1 d . . . . .
N4 N 0.4718(4) 0.67912(11) 0.4333(3) 0.0341(12) Uani 1 1 d . . . . .
N5 N 0.4722(3) 0.60620(10) 0.4995(3) 0.0286(11) Uani 1 1 d . . . . .
N9 N 0.3111(3) 0.59562(10) 0.2079(3) 0.0244(10) Uani 1 1 d . . . . .
N10 N 0.4936(3) 0.62000(10) 0.2460(3) 0.0236(10) Uani 1 1 d . . . . .
N11 N 0.4423(3) 0.54186(10) 0.0592(3) 0.0264(10) Uani 1 1 d . . . . .
N12 N 0.5908(3) 0.47287(11) 0.3367(3) 0.0284(11) Uani 1 1 d . . . . .
N13 N 0.7954(4) 0.54439(15) 0.1351(4) 0.0533(16) Uani 1 1 d D . . . .
O1 O 0.5943(3) 0.71603(8) 0.2629(2) 0.0215(8) Uani 1 1 d . . . . .
O2 O 0.3643(3) 0.72279(8) 0.1669(2) 0.0216(8) Uani 1 1 d . . . . .
O3 O 0.7122(3) 0.68380(9) 0.1914(3) 0.0348(10) Uani 1 1 d . . . . .
O4 O 0.2420(3) 0.68902(10) 0.0117(3) 0.0358(10) Uani 1 1 d . . . . .
O8 O 0.5958(3) 0.56188(8) 0.3295(3) 0.0261(9) Uani 1 1 d . . . . .
O9 O 0.3874(3) 0.53600(8) 0.3045(2) 0.0231(8) Uani 1 1 d . . . . .
O10 O 0.7664(3) 0.53464(10) 0.4395(3) 0.0450(11) Uani 1 1 d . . . . .
O11 O 0.3503(3) 0.47621(9) 0.3191(3) 0.0361(10) Uani 1 1 d . . . . .
O12 O 0.5496(3) 0.47719(9) 0.1585(3) 0.0324(10) Uani 1 1 d . . . . .
O13 O 0.6469(3) 0.52136(10) 0.0473(3) 0.0421(11) Uani 1 1 d . . . . .
Ru1 Ru 0.48256(3) 0.73925(2) 0.29308(3) 0.01864(11) Uani 1 1 d . . . . .
Ru2 Ru 0.44952(3) 0.57649(2) 0.27387(3) 0.02008(11) Uani 1 1 d . . . . .
C22 C 0.2501(6) 0.62893(19) 0.4781(7) 0.044(2) Uani 0.833(6) 1 d D . . A 1
H22 H 0.272069 0.613439 0.533299 0.053 Uiso 0.833(6) 1 calc R . . A 1
C23 C 0.1181(8) 0.6468(2) 0.3128(7) 0.070(2) Uani 0.833(6) 1 d D . . A 1
H23A H 0.063201 0.658886 0.323053 0.105 Uiso 0.833(6) 1 d R . . A 1
H23B H 0.091181 0.635446 0.244613 0.105 Uiso 0.833(6) 1 d R . . A 1
H23C H 0.171672 0.661556 0.312463 0.105 Uiso 0.833(6) 1 d R . . A 1
C24X C 0.0993(7) 0.5968(2) 0.3983(8) 0.070(2) Uani 0.833(6) 1 d D . . A 1
H24A H 0.111368 0.580005 0.353828 0.105 Uiso 0.833(6) 1 d R . . A 1
H24B H 0.027088 0.602465 0.370318 0.105 Uiso 0.833(6) 1 d R . . A 1
H24C H 0.118918 0.588965 0.471568 0.105 Uiso 0.833(6) 1 d R . . A 1
C25 C 0.7311(6) 0.6488(2) 0.6850(7) 0.048(3) Uani 0.824(7) 1 d D . . A 1
H25 H 0.770421 0.631199 0.722850 0.057 Uiso 0.824(7) 1 calc R . . A 1
C26 C 0.8905(6) 0.6740(3) 0.7111(8) 0.066(2) Uani 0.824(7) 1 d D . . A 1
H26A H 0.912697 0.676695 0.788433 0.099 Uiso 0.824(7) 1 d R . . A 1
H26B H 0.919187 0.691115 0.681573 0.099 Uiso 0.824(7) 1 d R . . A 1
H26C H 0.913978 0.653315 0.695403 0.099 Uiso 0.824(7) 1 d R . . A 1
C27 C 0.7279(7) 0.7009(2) 0.6101(7) 0.066(2) Uani 0.824(7) 1 d D . . A 1
H27A H 0.666448 0.694453 0.550485 0.099 Uiso 0.824(7) 1 d R . . A 1
H27B H 0.774368 0.711803 0.582664 0.099 Uiso 0.824(7) 1 d R . . A 1
H27C H 0.709438 0.715483 0.656755 0.099 Uiso 0.824(7) 1 d R . . A 1
C28 C 0.5176(12) 0.6231(5) 0.7883(8) 0.047(2) Uani 0.828(5) 1 d D . . A 1
H28 H 0.585021 0.623056 0.789479 0.057 Uiso 0.828(5) 1 calc R . . A 1
C29 C 0.4014(7) 0.6118(2) 0.8796(7) 0.079(2) Uani 0.828(5) 1 d D . . A 1
H29A H 0.352977 0.622740 0.817355 0.119 Uiso 0.828(5) 1 d R . . A 1
H29B H 0.403697 0.622550 0.944725 0.119 Uiso 0.828(5) 1 d R . . A 1
H29C H 0.379727 0.589590 0.880425 0.119 Uiso 0.828(5) 1 d R . . A 1
C30 C 0.5852(8) 0.5986(2) 0.9630(7) 0.079(2) Uani 0.828(5) 1 d D . . A 1
H30A H 0.570745 0.576127 0.971119 0.119 Uiso 0.828(5) 1 d R . . A 1
H30B H 0.592215 0.610257 1.028229 0.119 Uiso 0.828(5) 1 d R . . A 1
H30C H 0.648515 0.600327 0.949929 0.119 Uiso 0.828(5) 1 d R . . A 1
C55 C 0.8487(15) 0.5677(4) 0.2200(15) 0.069(7) Uani 0.5 1 d D . . B 1
H55A H 0.800646 0.577031 0.248547 0.103 Uiso 0.5 1 d R . . B 1
H55B H 0.877686 0.584611 0.190077 0.103 Uiso 0.5 1 d R . . B 1
H55C H 0.903276 0.556851 0.277347 0.103 Uiso 0.5 1 d R . . B 1
N6 N 0.5015(5) 0.61244(16) 0.8740(4) 0.0471(19) Uani 0.828(5) 1 d D . . A 1
N7 N 0.1590(7) 0.6243(2) 0.3977(6) 0.053(2) Uani 0.833(6) 1 d D . . A 1
N8 N 0.7801(5) 0.67353(17) 0.6693(6) 0.040(2) Uani 0.824(7) 1 d D . . A 1
O5 O 0.6373(4) 0.64653(13) 0.6543(4) 0.0398(14) Uani 0.824(7) 1 d D . . A 1
O6 O 0.3066(4) 0.65205(12) 0.4843(4) 0.0360(13) Uani 0.833(6) 1 d D . . A 1
O7 O 0.4487(4) 0.63284(11) 0.7085(3) 0.0330(12) Uani 0.828(5) 1 d D . . A 1
C22A C 0.255(3) 0.6414(12) 0.468(3) 0.044(2) Uani 0.167(6) 1 d D . . A 2
H22A H 0.274714 0.651670 0.415906 0.053 Uiso 0.167(6) 1 calc R . . A 2
C23A C 0.118(3) 0.6030(11) 0.474(3) 0.070(2) Uani 0.167(6) 1 d D . . A 2
H23D H 0.148478 0.581866 0.477460 0.105 Uiso 0.167(6) 1 d R . . A 2
H23E H 0.043868 0.601367 0.437440 0.105 Uiso 0.167(6) 1 d R . . A 2
H23F H 0.133808 0.611166 0.546250 0.105 Uiso 0.167(6) 1 d R . . A 2
C24Y C 0.100(4) 0.6316(13) 0.317(3) 0.070(2) Uani 0.167(6) 1 d D . . A 2
H24D H 0.135025 0.643100 0.278040 0.105 Uiso 0.167(6) 1 d R . . A 2
H24E H 0.040225 0.644000 0.315170 0.105 Uiso 0.167(6) 1 d R . . A 2
H24F H 0.077365 0.610750 0.284030 0.105 Uiso 0.167(6) 1 d R . . A 2
C25A C 0.7285(13) 0.6526(10) 0.651(4) 0.048(3) Uani 0.176(7) 1 d D . . A 2
H25A H 0.738673 0.632518 0.686640 0.057 Uiso 0.176(7) 1 calc R . . A 2
C26A C 0.806(3) 0.6978(9) 0.602(3) 0.066(2) Uani 0.176(7) 1 d D . . A 2
H26D H 0.759921 0.694201 0.527856 0.099 Uiso 0.176(7) 1 d R . . A 2
H26E H 0.780531 0.715601 0.631816 0.099 Uiso 0.176(7) 1 d R . . A 2
H26F H 0.873991 0.702851 0.603666 0.099 Uiso 0.176(7) 1 d R . . A 2
C27A C 0.905(2) 0.6602(11) 0.745(3) 0.066(2) Uani 0.176(7) 1 d D . . A 2
H27D H 0.907648 0.667297 0.815309 0.099 Uiso 0.176(7) 1 d R . . A 2
H27E H 0.911328 0.636907 0.745189 0.099 Uiso 0.176(7) 1 d R . . A 2
H27F H 0.961608 0.669877 0.730609 0.099 Uiso 0.176(7) 1 d R . . A 2
C28A C 0.504(5) 0.627(2) 0.795(3) 0.047(2) Uani 0.172(5) 1 d D . . A 2
H28A H 0.436586 0.633878 0.776858 0.057 Uiso 0.172(5) 1 calc R . . A 2
C29A C 0.508(4) 0.6184(11) 0.971(3) 0.079(2) Uani 0.172(5) 1 d D . . A 2
H29D H 0.550962 0.609187 1.039501 0.119 Uiso 0.172(5) 1 d R . . A 2
H29E H 0.443582 0.606517 0.942541 0.119 Uiso 0.172(5) 1 d R . . A 2
H29F H 0.493342 0.640787 0.981401 0.119 Uiso 0.172(5) 1 d R . . A 2
C30A C 0.630(3) 0.5901(10) 0.916(4) 0.079(2) Uani 0.172(5) 1 d D . . A 2
H30D H 0.597139 0.569501 0.915535 0.119 Uiso 0.172(5) 1 d R . . A 2
H30E H 0.683479 0.593531 0.986755 0.119 Uiso 0.172(5) 1 d R . . A 2
H30F H 0.660919 0.589991 0.862175 0.119 Uiso 0.172(5) 1 d R . . A 2
C55A C 0.8787(15) 0.5531(5) 0.2353(12) 0.070(7) Uani 0.5 1 d D . . B 2
H55D H 0.852520 0.554729 0.292707 0.105 Uiso 0.5 1 d R . . B 2
H55E H 0.907390 0.573699 0.226387 0.105 Uiso 0.5 1 d R . . B 2
H55F H 0.931730 0.536699 0.253277 0.105 Uiso 0.5 1 d R . . B 2
N6A N 0.556(3) 0.6157(8) 0.893(2) 0.0471(19) Uani 0.172(5) 1 d D . . A 2
N7A N 0.163(3) 0.6263(14) 0.427(3) 0.053(2) Uani 0.167(6) 1 d D . . A 2
N8A N 0.8100(18) 0.6692(8) 0.663(3) 0.040(2) Uani 0.176(7) 1 d D . . A 2
O5A O 0.6392(11) 0.6602(6) 0.5990(19) 0.0398(14) Uani 0.176(7) 1 d D . . A 2
O6A O 0.3174(9) 0.6440(6) 0.5607(18) 0.0360(13) Uani 0.167(6) 1 d D . . A 2
O7A O 0.5425(18) 0.6274(5) 0.7271(13) 0.0330(12) Uani 0.172(5) 1 d D . . A 2
C56 C 0.2298(7) 0.6781(2) 0.6561(6) 0.065(2) Uani 1 1 d . . . . .
H56 H 0.300067 0.682186 0.673577 0.078 Uiso 1 1 calc R . . . .
C57 C 0.2006(6) 0.71435(16) 0.5126(5) 0.0549(19) Uani 1 1 d . . . . .
H57A H 0.274607 0.716813 0.545992 0.082 Uiso 1 1 d R . . . .
H57B H 0.168167 0.735303 0.507132 0.082 Uiso 1 1 d R . . . .
H57C H 0.182827 0.705213 0.441262 0.082 Uiso 1 1 d R . . . .
C58 C 0.0586(7) 0.6901(2) 0.5507(8) 0.098(3) Uani 1 1 d . . . . .
H58A H 0.047000 0.673723 0.596463 0.147 Uiso 1 1 d R . . . .
H58B H 0.025600 0.683803 0.475883 0.147 Uiso 1 1 d R . . . .
H58C H 0.030060 0.710463 0.562223 0.147 Uiso 1 1 d R . . . .
N14 N 0.1659(4) 0.69365(14) 0.5764(4) 0.0515(15) Uani 1 1 d . . . . .
O15 O 0.2063(6) 0.65820(18) 0.7117(5) 0.126(3) Uani 1 1 d . . . . .
Cl1 Cl 0.91082(14) 0.62460(4) -0.01619(15) 0.0553(5) Uani 1 1 d D . . . .
O17 O 0.8849(4) 0.65729(11) -0.0383(5) 0.0892(19) Uani 1 1 d D . . . .
O16 O 1.0212(6) 0.6211(3) 0.0241(10) 0.092(2) Uiso 0.5 1 d D . . C 1
O18 O 0.9436(10) 0.6168(4) 0.0951(6) 0.097(3) Uiso 0.5 1 d D . . C 1
O19X O 0.8752(10) 0.6020(3) -0.1014(8) 0.092(2) Uiso 0.5 1 d D . . C 1
O16X O 0.9989(7) 0.6189(3) -0.0416(10) 0.092(2) Uiso 0.5 1 d D . . C 2
O18X O 0.8944(10) 0.6156(4) 0.0794(7) 0.097(3) Uiso 0.5 1 d D . . C 2
O19 O 0.8208(7) 0.6078(3) -0.0785(9) 0.092(2) Uiso 0.5 1 d D . . C 2
N15 N 1.1373(5) 0.56443(17) 0.7916(5) 0.0711(19) Uani 1 1 d D . . . .
C59 C 1.1368(9) 0.5441(3) 0.7141(9) 0.081(4) Uani 0.702(7) 1 d D . . D 1
H59 H 1.171707 0.524359 0.733896 0.097 Uiso 0.702(7) 1 calc R . . D 1
C60 C 1.1901(12) 0.5573(4) 0.9013(8) 0.117(4) Uani 0.702(7) 1 d D . . D 1
H60A H 1.229476 0.575813 0.938482 0.175 Uiso 0.702(7) 1 d R . . D 1
H60B H 1.235956 0.539173 0.908382 0.175 Uiso 0.702(7) 1 d R . . D 1
H60C H 1.140106 0.551663 0.932682 0.175 Uiso 0.702(7) 1 d R . . D 1
C61 C 1.0677(10) 0.5904(3) 0.7705(11) 0.117(4) Uani 0.702(7) 1 d D . . D 1
H61A H 1.048909 0.593748 0.832452 0.175 Uiso 0.702(7) 1 d R . . D 1
H61B H 1.006699 0.585398 0.708032 0.175 Uiso 0.702(7) 1 d R . . D 1
H61C H 1.099529 0.609768 0.756722 0.175 Uiso 0.702(7) 1 d R . . D 1
O14 O 1.0928(8) 0.5501(3) 0.6182(7) 0.093(3) Uani 0.702(7) 1 d D . . D 1
C59A C 1.124(2) 0.5842(6) 0.7076(15) 0.081(4) Uani 0.298(7) 1 d D . . D 2
H59A H 1.133341 0.606639 0.716246 0.097 Uiso 0.298(7) 1 calc R . . D 2
C60A C 1.164(3) 0.5316(4) 0.803(3) 0.117(4) Uani 0.298(7) 1 d D . . D 2
H60D H 1.235770 0.529150 0.813271 0.175 Uiso 0.298(7) 1 d R . . D 2
H60E H 1.121780 0.520050 0.738401 0.175 Uiso 0.298(7) 1 d R . . D 2
H60F H 1.152140 0.523050 0.864481 0.175 Uiso 0.298(7) 1 d R . . D 2
C61A C 1.164(3) 0.5827(8) 0.8866(19) 0.117(4) Uani 0.298(7) 1 d D . . D 2
H61D H 1.132272 0.574041 0.933870 0.175 Uiso 0.298(7) 1 d R . . D 2
H61E H 1.141672 0.604771 0.867900 0.175 Uiso 0.298(7) 1 d R . . D 2
H61F H 1.238281 0.582261 0.923030 0.175 Uiso 0.298(7) 1 d R . . D 2
O14A O 1.100(2) 0.5717(6) 0.6218(18) 0.093(3) Uani 0.298(7) 1 d D . . D 2
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'
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
C6 C1 C2 117.0(5) . .
O1 C1 C2 117.2(5) . .
O1 C1 C6 125.7(5) . .
C3 C2 C1 121.2(5) . .
C3 C2 O3 124.8(6) . .
O3 C2 C1 114.0(5) . .
C2 C3 H3 119.9 . .
C2 C3 C4 120.2(6) . .
C4 C3 H3 119.9 . .
C3 C4 H4 119.9 . .
C5 C4 C3 120.2(6) . .
C5 C4 H4 119.9 . .
C4 C5 H5 119.4 . .
C4 C5 C6 121.2(6) . .
C6 C5 H5 119.4 . .
C1 C6 C8 122.6(5) . .
C5 C6 C1 120.0(6) . .
C5 C6 C8 116.9(5) . .
H7A C7 H7B 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
O3 C7 H7A 109.5 . .
O3 C7 H7B 109.4 . .
O3 C7 H7C 109.5 . .
C6 C8 H8 117.1 . .
N2 C8 C6 125.7(5) . .
N2 C8 H8 117.1 . .
H9A C9 H9B 108.5 . .
C10 C9 H9A 110.2 . .
C10 C9 H9B 110.2 . .
N2 C9 H9A 110.2 . .
N2 C9 H9B 110.2 . .
N2 C9 C10 107.4(4) . .
C9 C10 H10A 110.1 . .
C9 C10 H10B 110.1 . .
H10A C10 H10B 108.4 . .
N1 C10 C9 108.0(5) . .
N1 C10 H10A 110.1 . .
N1 C10 H10B 110.1 . .
C12 C11 H11 116.8 . .
N1 C11 H11 116.8 . .
N1 C11 C12 126.4(5) . .
C13 C12 C11 117.1(5) . .
C17 C12 C11 123.5(5) . .
C17 C12 C13 119.2(6) . .
C12 C13 H13 119.4 . .
C14 C13 C12 121.2(6) . .
C14 C13 H13 119.4 . .
C13 C14 H14 119.4 . .
C13 C14 C15 121.2(6) . .
C15 C14 H14 119.4 . .
C14 C15 H15 120.1 . .
C16 C15 C14 119.9(6) . .
C16 C15 H15 120.1 . .
C15 C16 C17 121.9(6) . .
O4 C16 C15 124.8(5) . .
O4 C16 C17 113.3(5) . .
C12 C17 C16 116.8(5) . .
O2 C17 C12 125.4(5) . .
O2 C17 C16 117.7(5) . .
H18A C18 H18B 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
O4 C18 H18A 109.4 . .
O4 C18 H18B 109.4 . .
O4 C18 H18C 109.5 . .
N3 C19 Ru1 174.4(5) . .
N4 C20 Ru1 176.7(5) . .
N5 C21 Ru2 174.4(4) . .
N11 C31 Ru2 168.8(4) . .
C37 C32 C33 117.3(5) . .
O8 C32 C33 117.4(5) . .
O8 C32 C37 125.2(5) . .
C34 C33 C32 121.2(6) . .
O10 C33 C32 113.6(5) . .
O10 C33 C34 125.2(6) . .
C33 C34 H34 119.9 . .
C33 C34 C35 120.2(6) . .
C35 C34 H34 119.9 . .
C34 C35 H35 119.7 . .
C36 C35 C34 120.7(6) . .
C36 C35 H35 119.7 . .
C35 C36 H36 119.3 . .
C35 C36 C37 121.5(6) . .
C37 C36 H36 119.3 . .
C32 C37 C38 123.6(5) . .
C36 C37 C32 119.1(5) . .
C36 C37 C38 117.2(5) . .
C37 C38 H38 117.5 . .
N10 C38 C37 125.0(5) . .
N10 C38 H38 117.5 . .
H39A C39 H39B 108.5 . .
C40 C39 H39A 110.2 . .
C40 C39 H39B 110.2 . .
N10 C39 H39A 110.2 . .
N10 C39 H39B 110.2 . .
N10 C39 C40 107.4(4) . .
C39 C40 H40A 110.2 . .
C39 C40 H40B 110.2 . .
H40A C40 H40B 108.5 . .
N9 C40 C39 107.7(4) . .
N9 C40 H40A 110.2 . .
N9 C40 H40B 110.2 . .
C42 C41 H41 117.4 . .
N9 C41 H41 117.4 . .
N9 C41 C42 125.1(5) . .
C43 C42 C41 116.9(5) . .
C47 C42 C41 123.1(5) . .
C47 C42 C43 119.9(5) . .
C42 C43 H43 119.1 . .
C44 C43 C42 121.7(6) . .
C44 C43 H43 119.1 . .
C43 C44 H44 120.0 . .
C43 C44 C45 119.9(6) . .
C45 C44 H44 120.0 . .
C44 C45 H45 119.5 . .
C46 C45 C44 121.0(6) . .
C46 C45 H45 119.5 . .
C45 C46 C47 120.4(5) . .
O11 C46 C45 125.9(5) . .
O11 C46 C47 113.6(5) . .
C42 C47 C46 117.0(5) . .
O9 C47 C42 125.8(5) . .
O9 C47 C46 117.2(5) . .
H48A C48 H48B 109.4 . .
H48A C48 H48C 109.4 . .
H48B C48 H48C 109.5 . .
O11 C48 H48A 109.4 . .
O11 C48 H48B 109.7 . .
O11 C48 H48C 109.4 . .
H49A C49 H49B 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
O10 C49 H49A 109.7 . .
O10 C49 H49B 109.4 . .
O10 C49 H49C 109.3 . .
N12 C50 H50 117.5 . .
O12 C50 H50 117.5 . .
O12 C50 N12 125.0(5) . .
H51A C51 H51B 109.4 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
N12 C51 H51A 109.4 . .
N12 C51 H51B 109.5 . .
N12 C51 H51C 109.5 . .
H52A C52 H52B 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
N12 C52 H52A 109.3 . .
N12 C52 H52B 109.5 . .
N12 C52 H52C 109.5 . .
N13 C53 H53 118.1 . .
O13 C53 H53 118.1 . .
O13 C53 N13 123.9(6) . .
H54A C54 H54B 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
N13 C54 H54A 109.6 . .
N13 C54 H54B 109.5 . .
N13 C54 H54C 109.3 . .
N3 Mn1 O6 97.77(18) 4_576 .
N3 Mn1 O5A 85.9(7) 4_576 .
N3 Mn1 O6A 93.0(6) 4_576 .
N3 Mn1 O7A 90.8(6) 4_576 .
N4 Mn1 N3 88.46(17) . 4_576
N4 Mn1 N5 94.34(17) . .
N4 Mn1 O6 82.30(19) . .
N4 Mn1 O7 166.35(19) . .
N4 Mn1 O5A 76.2(7) . .
N4 Mn1 O6A 108.7(6) . .
N4 Mn1 O7A 158.5(7) . .
N5 Mn1 N3 176.61(17) . 4_576
N5 Mn1 O6 84.53(18) . .
N5 Mn1 O7 93.20(17) . .
N5 Mn1 O5A 92.9(7) . .
N5 Mn1 O6A 87.9(6) . .
N5 Mn1 O7A 85.8(6) . .
O5 Mn1 N3 89.40(19) . 4_576
O5 Mn1 N4 101.1(2) . .
O5 Mn1 N5 88.18(19) . .
O5 Mn1 O6 172.2(2) . .
O5 Mn1 O7 90.5(2) . .
O7 Mn1 N3 84.44(17) . 4_576
O7 Mn1 O6 87.11(18) . .
O5A Mn1 O6A 175.0(9) . .
O7A Mn1 O5A 82.4(9) . .
O7A Mn1 O6A 92.8(9) . .
N11 Mn2 N11 180.0 . 3_665
N11 Mn2 O12 91.10(14) . .
N11 Mn2 O12 91.10(14) 3_665 3_665
N11 Mn2 O12 88.90(14) . 3_665
N11 Mn2 O12 88.90(14) 3_665 .
O12 Mn2 O12 180.0(2) . 3_665
O13 Mn2 N11 89.45(16) 3_665 .
O13 Mn2 N11 89.45(16) . 3_665
O13 Mn2 N11 90.55(16) 3_665 3_665
O13 Mn2 N11 90.55(16) . .
O13 Mn2 O12 91.82(15) . 3_665
O13 Mn2 O12 88.18(15) 3_665 3_665
O13 Mn2 O12 88.18(15) . .
O13 Mn2 O12 91.82(15) 3_665 .
O13 Mn2 O13 180.0 3_665 .
C10 N1 Ru1 113.4(4) . .
C11 N1 C10 121.3(5) . .
C11 N1 Ru1 125.2(4) . .
C8 N2 C9 121.9(5) . .
C8 N2 Ru1 125.7(4) . .
C9 N2 Ru1 112.3(4) . .
C19 N3 Mn1 175.1(4) . 4_575
C20 N4 Mn1 159.1(4) . .
C21 N5 Mn1 142.8(4) . .
C40 N9 Ru2 111.7(3) . .
C41 N9 C40 121.7(5) . .
C41 N9 Ru2 126.6(4) . .
C38 N10 C39 121.8(5) . .
C38 N10 Ru2 125.7(4) . .
C39 N10 Ru2 112.1(3) . .
C31 N11 Mn2 149.8(4) . .
C50 N12 C51 122.6(5) . .
C50 N12 C52 121.7(5) . .
C52 N12 C51 115.7(4) . .
C53 N13 C54 118.4(6) . .
C53 N13 C55 118.5(12) . .
C53 N13 C55A 126.6(12) . .
C54 N13 C55 121.6(12) . .
C54 N13 C55A 112.8(12) . .
C1 O1 Ru1 123.8(3) . .
C17 O2 Ru1 124.2(3) . .
C2 O3 C7 116.4(5) . .
C16 O4 C18 116.5(5) . .
C32 O8 Ru2 123.1(3) . .
C47 O9 Ru2 123.6(3) . .
C33 O10 C49 116.8(5) . .
C46 O11 C48 116.7(5) . .
C50 O12 Mn2 130.7(4) . .
C53 O13 Mn2 136.8(4) . .
C20 Ru1 C19 178.8(2) . .
N1 Ru1 C19 91.67(18) . .
N1 Ru1 C20 87.36(19) . .
N1 Ru1 O1 170.33(15) . .
N1 Ru1 O2 90.94(16) . .
N2 Ru1 C19 86.92(18) . .
N2 Ru1 C20 93.63(18) . .
N2 Ru1 N1 81.90(19) . .
N2 Ru1 O1 89.99(16) . .
N2 Ru1 O2 171.67(16) . .
O1 Ru1 C19 93.14(17) . .
O1 Ru1 C20 87.91(18) . .
O2 Ru1 C19 89.05(16) . .
O2 Ru1 C20 90.26(17) . .
O2 Ru1 O1 97.51(13) . .
C21 Ru2 C31 176.9(2) . .
N9 Ru2 C21 91.35(19) . .
N9 Ru2 C31 91.28(18) . .
N9 Ru2 N10 82.74(18) . .
N9 Ru2 O8 171.96(16) . .
N9 Ru2 O9 89.92(16) . .
N10 Ru2 C21 85.90(18) . .
N10 Ru2 C31 96.04(18) . .
N10 Ru2 O8 89.86(16) . .
N10 Ru2 O9 171.48(16) . .
O8 Ru2 C21 91.25(18) . .
O8 Ru2 C31 86.36(17) . .
O8 Ru2 O9 97.69(14) . .
O9 Ru2 C21 89.99(17) . .
O9 Ru2 C31 88.40(17) . .
N7 C22 H22 117.8 . .
O6 C22 H22 117.8 . .
O6 C22 N7 124.3(8) . .
H23A C23 H23B 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
N7 C23 H23A 109.4 . .
N7 C23 H23B 109.4 . .
N7 C23 H23C 109.6 . .
H24A C24X H24B 109.5 . .
H24A C24X H24C 109.5 . .
H24B C24X H24C 109.5 . .
N7 C24X H24A 109.6 . .
N7 C24X H24B 109.6 . .
N7 C24X H24C 109.2 . .
N8 C25 H25 117.5 . .
O5 C25 H25 117.5 . .
O5 C25 N8 125.0(8) . .
H26A C26 H26B 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
N8 C26 H26A 106.7 . .
N8 C26 H26B 113.7 . .
N8 C26 H26C 107.9 . .
H27A C27 H27B 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
N8 C27 H27A 110.6 . .
N8 C27 H27B 107.7 . .
N8 C27 H27C 110.1 . .
N6 C28 H28 118.7 . .
O7 C28 H28 118.7 . .
O7 C28 N6 122.5(12) . .
H29A C29 H29B 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
N6 C29 H29A 109.4 . .
N6 C29 H29B 109.4 . .
N6 C29 H29C 109.6 . .
H30A C30 H30B 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
N6 C30 H30A 109.6 . .
N6 C30 H30B 108.9 . .
N6 C30 H30C 109.9 . .
N13 C55 H55A 109.9 . .
N13 C55 H55B 109.2 . .
N13 C55 H55C 109.4 . .
H55A C55 H55B 109.4 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.4 . .
C28 N6 C29 122.6(8) . .
C28 N6 C30 119.9(9) . .
C29 N6 C30 117.4(7) . .
C22 N7 C23 121.9(8) . .
C22 N7 C24X 119.9(8) . .
C24X N7 C23 118.2(7) . .
C25 N8 C26 120.5(7) . .
C25 N8 C27 122.0(7) . .
C27 N8 C26 117.5(7) . .
C25 O5 Mn1 164.4(6) . .
C22 O6 Mn1 125.6(5) . .
C28 O7 Mn1 122.4(7) . .
N7A C22A H22A 114.3 . .
O6A C22A H22A 114.3 . .
O6A C22A N7A 131(3) . .
H23D C23A H23E 109.5 . .
H23D C23A H23F 109.5 . .
H23E C23A H23F 109.5 . .
N7A C23A H23D 111.8 . .
N7A C23A H23E 113.3 . .
N7A C23A H23F 103.2 . .
H24D C24Y H24E 109.5 . .
H24D C24Y H24F 109.5 . .
H24E C24Y H24F 109.5 . .
N7A C24Y H24D 112.5 . .
N7A C24Y H24E 108.2 . .
N7A C24Y H24F 107.7 . .
N8A C25A H25A 116.7 . .
O5A C25A H25A 116.7 . .
O5A C25A N8A 127(3) . .
H26D C26A H26E 109.5 . .
H26D C26A H26F 109.5 . .
H26E C26A H26F 109.5 . .
N8A C26A H26D 109.1 . .
N8A C26A H26E 109.8 . .
N8A C26A H26F 109.6 . .
H27D C27A H27E 109.5 . .
H27D C27A H27F 109.5 . .
H27E C27A H27F 109.5 . .
N8A C27A H27D 110.6 . .
N8A C27A H27E 108.4 . .
N8A C27A H27F 109.4 . .
N6A C28A H28A 119.1 . .
O7A C28A H28A 119.1 . .
O7A C28A N6A 122(3) . .
H29D C29A H29E 109.5 . .
H29D C29A H29F 109.5 . .
H29E C29A H29F 109.5 . .
N6A C29A H29D 110.7 . .
N6A C29A H29E 106.8 . .
N6A C29A H29F 110.8 . .
H30D C30A H30E 109.5 . .
H30D C30A H30F 109.5 . .
H30E C30A H30F 109.5 . .
N6A C30A H30D 109.8 . .
N6A C30A H30E 109.5 . .
N6A C30A H30F 109.2 . .
N13 C55A H55D 109.6 . .
N13 C55A H55E 109.4 . .
N13 C55A H55F 109.4 . .
H55D C55A H55E 109.5 . .
H55D C55A H55F 109.4 . .
H55E C55A H55F 109.5 . .
C28A N6A C29A 118(3) . .
C28A N6A C30A 123(4) . .
C30A N6A C29A 114(2) . .
C22A N7A C23A 131(3) . .
C22A N7A C24Y 119(3) . .
C24Y N7A C23A 110(2) . .
C25A N8A C26A 122(2) . .
C25A N8A C27A 119(2) . .
C26A N8A C27A 119(2) . .
C25A O5A Mn1 146(2) . .
C22A O6A Mn1 114(2) . .
C28A O7A Mn1 125(2) . .
N14 C56 H56 117.4 . .
O15 C56 H56 117.4 . .
O15 C56 N14 125.2(9) . .
H57A C57 H57B 109.4 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
N14 C57 H57A 109.6 . .
N14 C57 H57B 109.3 . .
N14 C57 H57C 109.6 . .
H58A C58 H58B 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
N14 C58 H58A 109.3 . .
N14 C58 H58B 109.4 . .
N14 C58 H58C 109.6 . .
C56 N14 C57 121.0(7) . .
C56 N14 C58 119.9(7) . .
C57 N14 C58 119.1(7) . .
O17 Cl1 O16 109.5(6) . .
O17 Cl1 O18 113.3(7) . .
O17 Cl1 O19X 118.9(6) . .
O17 Cl1 O16X 106.8(6) . .
O17 Cl1 O18X 109.0(7) . .
O17 Cl1 O19 104.4(6) . .
O18 Cl1 O16 72.7(7) . .
O19X Cl1 O16 103.9(7) . .
O19X Cl1 O18 124.9(8) . .
O16X Cl1 O18X 128.0(8) . .
O19 Cl1 O16X 116.4(7) . .
O19 Cl1 O18X 89.5(8) . .
C59 N15 C60 121.7(10) . .
C59 N15 C61 121.6(9) . .
C61 N15 C60 115.3(10) . .
C59A N15 C60A 129(2) . .
C59A N15 C61A 109(2) . .
C60A N15 C61A 117(2) . .
N15 C59 H59 118.6 . .
O14 C59 N15 122.8(12) . .
O14 C59 H59 118.6 . .
N15 C60 H60A 110.2 . .
N15 C60 H60B 109.7 . .
N15 C60 H60C 108.6 . .
H60A C60 H60B 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
N15 C61 H61A 109.2 . .
N15 C61 H61B 109.5 . .
N15 C61 H61C 109.8 . .
H61A C61 H61B 109.5 . .
H61A C61 H61C 109.4 . .
H61B C61 H61C 109.4 . .
N15 C59A H59A 121.9 . .
O14A C59A N15 116(2) . .
O14A C59A H59A 121.9 . .
N15 C60A H60D 109.8 . .
N15 C60A H60E 109.7 . .
N15 C60A H60F 108.8 . .
H60D C60A H60E 109.5 . .
H60D C60A H60F 109.5 . .
H60E C60A H60F 109.5 . .
N15 C61A H61D 110.9 . .
N15 C61A H61E 108.9 . .
N15 C61A H61F 108.7 . .
H61D C61A H61E 109.5 . .
H61D C61A H61F 109.5 . .
H61E C61A H61F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.440(8) .
C1 C6 1.421(7) .
C1 O1 1.315(6) .
C2 C3 1.367(8) .
C2 O3 1.368(6) .
C3 H3 0.9500 .
C3 C4 1.410(9) .
C4 H4 0.9500 .
C4 C5 1.356(9) .
C5 H5 0.9500 .
C5 C6 1.408(8) .
C6 C8 1.437(8) .
C7 H7A 0.9800 .
C7 H7B 0.9799 .
C7 H7C 0.9801 .
C7 O3 1.422(7) .
C8 H8 0.9500 .
C8 N2 1.280(7) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C9 C10 1.503(8) .
C9 N2 1.484(7) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C10 N1 1.454(7) .
C11 H11 0.9500 .
C11 C12 1.431(8) .
C11 N1 1.287(7) .
C12 C13 1.429(8) .
C12 C17 1.423(8) .
C13 H13 0.9500 .
C13 C14 1.351(9) .
C14 H14 0.9500 .
C14 C15 1.380(9) .
C15 H15 0.9500 .
C15 C16 1.378(8) .
C16 C17 1.436(7) .
C16 O4 1.369(7) .
C17 O2 1.311(6) .
C18 H18A 0.9801 .
C18 H18B 0.9796 .
C18 H18C 0.9800 .
C18 O4 1.428(6) .
C19 N3 1.144(6) .
C19 Ru1 2.070(5) .
C20 N4 1.149(6) .
C20 Ru1 2.044(5) .
C21 N5 1.152(6) .
C21 Ru2 2.050(5) .
C31 N11 1.159(6) .
C31 Ru2 2.069(5) .
C32 C33 1.433(8) .
C32 C37 1.423(7) .
C32 O8 1.313(6) .
C33 C34 1.366(8) .
C33 O10 1.363(7) .
C34 H34 0.9500 .
C34 C35 1.386(9) .
C35 H35 0.9500 .
C35 C36 1.355(9) .
C36 H36 0.9500 .
C36 C37 1.404(8) .
C37 C38 1.437(7) .
C38 H38 0.9500 .
C38 N10 1.282(7) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C39 C40 1.513(8) .
C39 N10 1.470(6) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C40 N9 1.479(6) .
C41 H41 0.9500 .
C41 C42 1.447(8) .
C41 N9 1.285(7) .
C42 C43 1.423(8) .
C42 C47 1.410(7) .
C43 H43 0.9500 .
C43 C44 1.334(9) .
C44 H44 0.9500 .
C44 C45 1.399(8) .
C45 H45 0.9500 .
C45 C46 1.377(8) .
C46 C47 1.443(7) .
C46 O11 1.348(6) .
C47 O9 1.309(6) .
C48 H48A 0.9803 .
C48 H48B 0.9800 .
C48 H48C 0.9801 .
C48 O11 1.426(7) .
C49 H49A 0.9799 .
C49 H49B 0.9801 .
C49 H49C 0.9801 .
C49 O10 1.428(7) .
C50 H50 0.9500 .
C50 N12 1.311(6) .
C50 O12 1.243(6) .
C51 H51A 0.9803 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C51 N12 1.463(6) .
C52 H52A 0.9801 .
C52 H52B 0.9799 .
C52 H52C 0.9800 .
C52 N12 1.440(7) .
C53 H53 0.9500 .
C53 N13 1.302(7) .
C53 O13 1.208(6) .
C54 H54A 0.9800 .
C54 H54B 0.9803 .
C54 H54C 0.9801 .
C54 N13 1.461(8) .
Mn1 N3 2.205(4) 4_576
Mn1 N4 2.162(4) .
Mn1 N5 2.179(4) .
Mn1 O5 2.148(5) .
Mn1 O6 2.253(5) .
Mn1 O7 2.184(4) .
Mn1 O5A 2.222(15) .
Mn1 O6A 2.229(10) .
Mn1 O7A 2.218(14) .
Mn2 N11 2.208(4) .
Mn2 N11 2.208(4) 3_665
Mn2 O12 2.209(3) .
Mn2 O12 2.209(3) 3_665
Mn2 O13 2.134(4) .
Mn2 O13 2.134(4) 3_665
N1 Ru1 2.004(4) .
N2 Ru1 1.993(4) .
N9 Ru2 1.996(4) .
N10 Ru2 2.008(4) .
N13 C55 1.481(11) .
N13 C55A 1.473(10) .
O1 Ru1 2.026(3) .
O2 Ru1 2.016(3) .
O8 Ru2 2.019(3) .
O9 Ru2 2.024(3) .
C22 H22 0.9500 .
C22 N7 1.357(9) .
C22 O6 1.239(9) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9799 .
C23 N7 1.432(8) .
C24X H24A 0.9797 .
C24X H24B 0.9800 .
C24X H24C 0.9801 .
C24X N7 1.432(7) .
C25 H25 0.9500 .
C25 N8 1.309(9) .
C25 O5 1.240(8) .
C26 H26A 0.9799 .
C26 H26B 0.9799 .
C26 H26C 0.9801 .
C26 N8 1.452(8) .
C27 H27A 0.9799 .
C27 H27B 0.9801 .
C27 H27C 0.9801 .
C27 N8 1.438(8) .
C28 H28 0.9500 .
C28 N6 1.337(10) .
C28 O7 1.225(11) .
C29 H29A 0.9800 .
C29 H29B 0.9798 .
C29 H29C 0.9799 .
C29 N6 1.449(8) .
C30 H30A 0.9797 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C30 N6 1.458(8) .
C55 H55A 0.9805 .
C55 H55B 0.9801 .
C55 H55C 0.9795 .
C22A H22A 0.9500 .
C22A N7A 1.364(13) .
C22A O6A 1.243(13) .
C23A H23D 0.9799 .
C23A H23E 0.9800 .
C23A H23F 0.9800 .
C23A N7A 1.440(10) .
C24Y H24D 0.9801 .
C24Y H24E 0.9801 .
C24Y H24F 0.9800 .
C24Y N7A 1.439(10) .
C25A H25A 0.9500 .
C25A N8A 1.308(13) .
C25A O5A 1.240(12) .
C26A H26D 0.9800 .
C26A H26E 0.9798 .
C26A H26F 0.9800 .
C26A N8A 1.445(10) .
C27A H27D 0.9800 .
C27A H27E 0.9799 .
C27A H27F 0.9800 .
C27A N8A 1.445(10) .
C28A H28A 0.9500 .
C28A N6A 1.338(14) .
C28A O7A 1.224(15) .
C29A H29D 0.9799 .
C29A H29E 0.9798 .
C29A H29F 0.9800 .
C29A N6A 1.457(10) .
C30A H30D 0.9801 .
C30A H30E 0.9800 .
C30A H30F 0.9800 .
C30A N6A 1.457(10) .
C55A H55D 0.9801 .
C55A H55E 0.9798 .
C55A H55F 0.9804 .
C56 H56 0.9500 .
C56 N14 1.295(9) .
C56 O15 1.249(9) .
C57 H57A 0.9802 .
C57 H57B 0.9812 .
C57 H57C 0.9799 .
C57 N14 1.434(8) .
C58 H58A 0.9797 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
C58 N14 1.435(9) .
Cl1 O17 1.421(5) .
Cl1 O16 1.459(7) .
Cl1 O18 1.437(7) .
Cl1 O19X 1.430(7) .
Cl1 O16X 1.432(7) .
Cl1 O18X 1.448(7) .
Cl1 O19 1.426(7) .
N15 C59 1.349(11) .
N15 C60 1.422(9) .
N15 C61 1.423(10) .
N15 C59A 1.362(14) .
N15 C60A 1.418(11) .
N15 C61A 1.420(11) .
C59 H59 0.9500 .
C59 O14 1.237(8) .
C60 H60A 0.9801 .
C60 H60B 0.9798 .
C60 H60C 0.9799 .
C61 H61A 0.9800 .
C61 H61B 0.9800 .
C61 H61C 0.9807 .
C59A H59A 0.9500 .
C59A O14A 1.202(10) .
C60A H60D 0.9800 .
C60A H60E 0.9799 .
C60A H60F 0.9801 .
C61A H61D 0.9805 .
C61A H61E 0.9796 .
C61A H61F 0.9799 .
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
C1 C2 C3 C4 1.5(9)
C1 C2 O3 C7 -169.9(5)
C1 C6 C8 N2 -10.7(9)
C2 C1 C6 C5 5.2(8)
C2 C1 C6 C8 -166.0(5)
C2 C1 O1 Ru1 -172.1(3)
C2 C3 C4 C5 1.7(10)
C3 C2 O3 C7 9.6(8)
C3 C4 C5 C6 -1.3(10)
C4 C5 C6 C1 -2.3(9)
C4 C5 C6 C8 169.4(6)
C5 C6 C8 N2 177.8(6)
C6 C1 C2 C3 -4.9(8)
C6 C1 C2 O3 174.7(5)
C6 C1 O1 Ru1 11.7(7)
C6 C8 N2 C9 172.2(5)
C6 C8 N2 Ru1 -11.5(8)
C9 C10 N1 C11 144.0(5)
C9 C10 N1 Ru1 -33.5(5)
C10 C9 N2 C8 140.0(5)
C10 C9 N2 Ru1 -36.8(5)
C11 C12 C13 C14 176.2(6)
C11 C12 C17 C16 -175.0(5)
C11 C12 C17 O2 1.2(8)
C12 C11 N1 C10 175.5(5)
C12 C11 N1 Ru1 -7.3(8)
C12 C13 C14 C15 -0.9(10)
C12 C17 O2 Ru1 16.7(7)
C13 C12 C17 C16 0.0(7)
C13 C12 C17 O2 176.2(5)
C13 C14 C15 C16 -0.1(10)
C14 C15 C16 C17 1.1(9)
C14 C15 C16 O4 -177.8(5)
C15 C16 C17 C12 -1.0(8)
C15 C16 C17 O2 -177.5(5)
C15 C16 O4 C18 -0.3(8)
C16 C17 O2 Ru1 -167.1(3)
C17 C12 C13 C14 0.9(9)
C17 C16 O4 C18 -179.3(5)
C32 C33 C34 C35 -1.9(10)
C32 C33 O10 C49 -177.9(6)
C32 C37 C38 N10 9.8(9)
C33 C32 C37 C36 -2.9(8)
C33 C32 C37 C38 173.4(5)
C33 C32 O8 Ru2 162.5(4)
C33 C34 C35 C36 -0.8(11)
C34 C33 O10 C49 2.8(10)
C34 C35 C36 C37 1.6(11)
C35 C36 C37 C32 0.3(9)
C35 C36 C37 C38 -176.2(6)
C36 C37 C38 N10 -173.9(5)
C37 C32 C33 C34 3.7(9)
C37 C32 C33 O10 -175.6(5)
C37 C32 O8 Ru2 -21.2(7)
C37 C38 N10 C39 -178.9(5)
C37 C38 N10 Ru2 9.2(7)
C39 C40 N9 C41 -142.5(5)
C39 C40 N9 Ru2 37.0(5)
C40 C39 N10 C38 -137.1(5)
C40 C39 N10 Ru2 35.8(5)
C41 C42 C43 C44 -177.7(6)
C41 C42 C47 C46 177.1(5)
C41 C42 C47 O9 -0.4(9)
C42 C41 N9 C40 -174.5(5)
C42 C41 N9 Ru2 6.1(8)
C42 C43 C44 C45 0.8(11)
C42 C47 O9 Ru2 -20.9(7)
C43 C42 C47 C46 0.7(8)
C43 C42 C47 O9 -176.8(5)
C43 C44 C45 C46 -0.2(10)
C44 C45 C46 C47 -0.1(9)
C44 C45 C46 O11 -179.5(6)
C45 C46 C47 C42 -0.2(8)
C45 C46 C47 O9 177.6(5)
C45 C46 O11 C48 0.2(9)
C46 C47 O9 Ru2 161.6(3)
C47 C42 C43 C44 -1.0(10)
C47 C46 O11 C48 -179.3(5)
N1 C11 C12 C13 178.3(5)
N1 C11 C12 C17 -6.5(9)
N2 C9 C10 N1 44.4(6)
N9 C41 C42 C43 -174.6(5)
N9 C41 C42 C47 8.9(9)
N10 C39 C40 N9 -46.5(5)
N12 C50 O12 Mn2 -171.2(4)
N13 C53 O13 Mn2 175.5(5)
O1 C1 C2 C3 178.6(5)
O1 C1 C2 O3 -1.9(7)
O1 C1 C6 C5 -178.6(5)
O1 C1 C6 C8 10.2(9)
O3 C2 C3 C4 -178.0(6)
O4 C16 C17 C12 178.0(4)
O4 C16 C17 O2 1.5(7)
O8 C32 C33 C34 -179.8(5)
O8 C32 C33 O10 0.9(8)
O8 C32 C37 C36 -179.1(5)
O8 C32 C37 C38 -2.9(9)
O10 C33 C34 C35 177.3(6)
O11 C46 C47 C42 179.4(5)
O11 C46 C47 O9 -2.9(7)
O12 C50 N12 C51 -179.8(5)
O12 C50 N12 C52 0.2(9)
O13 C53 N13 C54 -0.2(11)
O13 C53 N13 C55 165.5(11)
O13 C53 N13 C55A -161.8(12)
Ru2 C31 N11 Mn2 -2(3)
N6 C28 O7 Mn1 176.3(11)
N7 C22 O6 Mn1 -154.9(8)
N8 C25 O5 Mn1 20(3)
O5 C25 N8 C26 178.4(9)
O5 C25 N8 C27 -2.0(14)
O6 C22 N7 C23 -2.0(17)
O6 C22 N7 C24X -179.8(10)
O7 C28 N6 C29 0(2)
O7 C28 N6 C30 174.8(14)
N6A C28A O7A Mn1 -168(6)
N7A C22A O6A Mn1 155(6)
N8A C25A O5A Mn1 -159(4)
O5A C25A N8A C26A -9(9)
O5A C25A N8A C27A 166(5)
O6A C22A N7A C23A -15(13)
O6A C22A N7A C24Y 170(6)
O7A C28A N6A C29A 174(7)
O7A C28A N6A C30A -33(13)
O15 C56 N14 C57 -175.5(7)
O15 C56 N14 C58 4.3(13)
C60 N15 C59 O14 -178.8(13)
C61 N15 C59 O14 15.7(19)
C60A N15 C59A O14A 26(4)
C61A N15 C59A O14A -179(3)
