# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shi_3173_maan
_database_code_depnum_ccdc_archive 'CCDC 1907934'
loop_
_audit_author_name
_audit_author_address
'Augustin Madalan'
;University of Bucharest
Romania
;
_audit_update_record             
;
2019-05-15 deposited with the CCDC.	2019-06-04 downloaded from the CCDC.
;
_audit_creation_date             2019-05-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'0.5(C220 H284 Co6 N52 O52 Ru8), 2(Cl O4), 4(C3 H7 N O)'
_chemical_formula_sum            'C122 H170 Cl2 Co3 N30 O38 Ru4'
_chemical_formula_weight         3316.84
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C30 H30 N6 O10 As1 Ru1 Co1'
_chemical_oxdiff_usercomment     Marinescu_7
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'
Co Co 0.3494 0.9721 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   14.2633(6)
_cell_length_b                   41.4370(10)
_cell_length_c                   13.5049(5)
_cell_angle_alpha                90
_cell_angle_beta                 111.638(4)
_cell_angle_gamma                90
_cell_volume                     7419.3(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8684
_cell_measurement_temperature    160.00(14)
_cell_measurement_theta_max      28.4720
_cell_measurement_theta_min      1.6230
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.843
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.34717
_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_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark brown'
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3414
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0727
_diffrn_reflns_av_unetI/netI     0.0928
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            23688
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.536
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      160.00(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1593
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -5.00  95.50   0.30   40.00    --   22.14  38.00 -60.00  335
  2  ω    -49.00  51.50   0.30   40.00    --   22.14 -38.00   0.00  335
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0254674000
_diffrn_orient_matrix_UB_12      0.0123716000
_diffrn_orient_matrix_UB_13      0.0361721000
_diffrn_orient_matrix_UB_21      -0.0469260000
_diffrn_orient_matrix_UB_22      0.0073190000
_diffrn_orient_matrix_UB_23      -0.0067571000
_diffrn_orient_matrix_UB_31      -0.0028843000
_diffrn_orient_matrix_UB_32      -0.0092909000
_diffrn_orient_matrix_UB_33      0.0429287000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10433
_reflns_number_total             13035
_reflns_odcompleteness_completeness 98.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.241
_refine_diff_density_min         -1.420
_refine_diff_density_rms         0.140
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     916
_refine_ls_number_reflns         13035
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0688
_refine_ls_restrained_S_all      1.097
_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)+(0.0822P)²+1.1429P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1641
_refine_ls_wR_factor_ref         0.1784
_refine_special_details          ?
_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
 N8X-C25X = N8-C25
 1.48 with sigma of 0.01
 N7-C22X = N7B-C22
 1.48 with sigma of 0.01
 Co1-O7X \\sim Co1-O7
 with sigma of 0.01
 N6X-C28X \\sim N6-C28
 with sigma of 0.01
 O7X-C28X \\sim O7-C28
 with sigma of 0.01
 C27X-C25X \\sim C25X-C26X
 with sigma of 0.01
 C27-C25 \\sim C25-C26
 with sigma of 0.01
 N8X-C25 \\sim N8X-C25X
 with sigma of 0.01
 N8X-C26X \\sim N8-C26 \\sim N8X-C27X \\sim N8-C27
 with sigma of 0.01
 O5-C25X \\sim O5X-C25
 with sigma of 0.01
 C24X-C22 \\sim C22-C23X
 with sigma of 0.01
 C24-C22X \\sim C22X-C23
 with sigma of 0.01
 N7B-C22 \\sim N7B-C22X
 with sigma of 0.01
 N7-C23 \\sim N7B-C23X \\sim N7-C24 \\sim N7B-C24X
 with sigma of 0.01
 O6X-C22 \\sim O6-C22X
 with sigma of 0.01
 Co1-O6 \\sim Co1-O6X
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C30) = Uanis(C30X) = Uanis(C29) = Uanis(C29X)
Uanis(N6X) = Uanis(N6)
Uanis(O7) = Uanis(O7X)
Uanis(C28X) = Uanis(C28)
Uanis(O5) = Uanis(O5X) = Uanis(C25X) = Uanis(C25) = Uanis(N8X) = Uanis(C26X) =
Uanis(C26) = Uanis(C27X) = Uanis(N8) = Uanis(C27)
Uanis(O6) = Uanis(O6X) = Uanis(C22) = Uanis(C22X) = Uanis(N7) = Uanis(N7B) =
Uanis(C23) = Uanis(C23X) = Uanis(C24) = Uanis(C24X)
4. Others
 Sof(O7X)=Sof(N6X)=Sof(C28X)=Sof(H28X)=Sof(C29X)=Sof(H29A)=Sof(H29B)=Sof(H29C)=
 Sof(C30X)=Sof(H30A)=Sof(H30B)=Sof(H30C)=1-FVAR(1)
 Sof(O7)=Sof(N6)=Sof(C28)=Sof(H28)=Sof(C29)=Sof(H29D)=Sof(H29E)=Sof(H29F)=
 Sof(C30)=Sof(H30D)=Sof(H30E)=Sof(H30F)=FVAR(1)
 Sof(O5X)=Sof(N8)=Sof(C25)=Sof(H25)=Sof(C26)=Sof(H26D)=Sof(H26E)=Sof(H26F)=
 Sof(C27)=Sof(H27D)=Sof(H27E)=Sof(H27F)=1-FVAR(2)
 Sof(O5)=Sof(N8X)=Sof(C25X)=Sof(H25X)=Sof(C26X)=Sof(H26A)=Sof(H26B)=Sof(H26C)=
 Sof(C27X)=Sof(H27A)=Sof(H27B)=Sof(H27C)=FVAR(2)
 Sof(O6)=Sof(N7)=Sof(C22X)=Sof(H22X)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=1-
 FVAR(3)
 Sof(O6X)=Sof(N7B)=Sof(C22)=Sof(H22)=Sof(C23X)=Sof(H23D)=Sof(H23E)=Sof(H23F)=
 FVAR(3)
 Fixed Sof: C24(0.5) H24A(0.5) H24B(0.5) H24C(0.5) C24X(0.5) H24D(0.5)
 H24E(0.5) H24F(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C39(H39A,H39B), C40(H40A,H40B)
5.b 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), C22X(H22X), C25X(H25X), C28X(H28X), C22(H22), C25(H25),
 C28(H28), C59(H59), C56(H56)
5.c Idealised Me refined as rotating group:
 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), C55(H55A,
 H55B,H55C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26X(H26A,H26B,H26C),
 C27X(H27A,H27B,H27C), C29X(H29A,H29B,H29C), C30X(H30A,H30B,H30C), C23X(H23D,
 H23E,H23F), C24X(H24D,H24E,H24F), C26(H26D,H26E,H26F), C27(H27D,H27E,H27F),
 C29(H29D,H29E,H29F), C30(H30D,H30E,H30F), C60(H60A,H60B,H60C), C61(H61A,H61B,
 H61C), C57(H57A,H57B,H57C), C58(H58A,H58B,H58C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Ru1 Ru 0.02840(4) 0.25992(2) 0.21002(3) 0.02524(14) Uani 1 1 d . . . . .
Ru2 Ru 0.05163(3) 0.42405(2) 0.22614(3) 0.02762(14) Uani 1 1 d . . . . .
Co1 Co 0.03150(7) 0.34603(2) -0.06767(6) 0.0332(2) Uani 1 1 d D . . . .
Co2 Co 0.000000 0.500000 0.500000 0.0274(2) Uani 1 2 d S T P . .
O1 O 0.1466(3) 0.27657(9) 0.3362(3) 0.0293(8) Uani 1 1 d . . . . .
O2 O -0.0834(3) 0.28312(8) 0.2403(3) 0.0294(8) Uani 1 1 d . . . . .
O3 O 0.2685(3) 0.31142(10) 0.4901(3) 0.0457(11) Uani 1 1 d . . . . .
O4 O -0.2019(3) 0.31565(10) 0.3113(3) 0.0432(10) Uani 1 1 d . . . . .
O8 O 0.1137(3) 0.46487(8) 0.1942(3) 0.0308(9) Uani 1 1 d . . . . .
O9 O -0.0940(3) 0.43921(9) 0.1684(3) 0.0344(9) Uani 1 1 d . . . . .
O10 O 0.1504(3) 0.52557(10) 0.1779(3) 0.0449(11) Uani 1 1 d . . . . .
O11 O -0.2632(3) 0.46640(11) 0.0586(4) 0.0522(12) Uani 1 1 d . . . . .
O12 O 0.1411(3) 0.52014(10) 0.5341(3) 0.0394(10) Uani 1 1 d . . . . .
O13 O 0.0557(3) 0.47722(9) 0.6543(3) 0.0371(10) Uani 1 1 d . . . . .
N1 N -0.0744(4) 0.23774(10) 0.0857(4) 0.0333(11) Uani 1 1 d . . . . .
N2 N 0.1234(4) 0.23702(10) 0.1534(4) 0.0333(12) Uani 1 1 d . . . . .
N3 N 0.0277(4) 0.19739(11) 0.3505(4) 0.0377(12) Uani 1 1 d . . . . .
N4 N 0.0424(4) 0.31959(11) 0.0662(4) 0.0425(13) Uani 1 1 d . . . . .
N5 N 0.0283(4) 0.39010(11) 0.0066(4) 0.0398(12) Uani 1 1 d . . . . .
N9 N 0.0086(4) 0.38053(11) 0.2559(3) 0.0302(11) Uani 1 1 d . . . . .
N10 N 0.1888(4) 0.40456(10) 0.2935(3) 0.0316(11) Uani 1 1 d . . . . .
N11 N 0.0491(4) 0.46003(11) 0.4358(3) 0.0308(10) Uani 1 1 d . . . . .
N12 N 0.2921(4) 0.53963(16) 0.6315(4) 0.0574(16) Uani 1 1 d . . . . .
N13 N 0.0907(4) 0.47146(12) 0.8315(3) 0.0359(12) Uani 1 1 d . . . . .
C1 C 0.2392(4) 0.27988(13) 0.3377(4) 0.0339(13) Uani 1 1 d . . . . .
C2 C 0.2763(5) 0.26470(15) 0.2630(5) 0.0419(16) Uani 1 1 d . . . . .
C3 C 0.3800(5) 0.26862(18) 0.2804(6) 0.0532(19) Uani 1 1 d . . . . .
H3 H 0.405086 0.258289 0.234283 0.064 Uiso 1 1 calc R . . . .
C4 C 0.4433(6) 0.28625(19) 0.3590(6) 0.058(2) Uani 1 1 d . . . . .
H4 H 0.510360 0.288179 0.365974 0.070 Uiso 1 1 calc R . . . .
C5 C 0.4086(5) 0.30226(17) 0.4330(5) 0.0513(17) Uani 1 1 d . . . . .
H5 H 0.451817 0.315089 0.487132 0.062 Uiso 1 1 calc R . . . .
C6 C 0.3091(5) 0.29812(14) 0.4216(5) 0.0378(14) Uani 1 1 d . . . . .
C7 C 0.3340(6) 0.3301(2) 0.5761(5) 0.070(2) Uani 1 1 d . . . . .
H7A H 0.364731 0.346762 0.548796 0.104 Uiso 1 1 calc GR . . . .
H7B H 0.385521 0.316482 0.623426 0.104 Uiso 1 1 calc GR . . . .
H7C H 0.296071 0.339785 0.614106 0.104 Uiso 1 1 calc GR . . . .
C8 C 0.2185(5) 0.24318(14) 0.1813(5) 0.0417(16) Uani 1 1 d . . . . .
H8 H 0.252629 0.232446 0.144234 0.050 Uiso 1 1 calc R . . . .
C9 C 0.0739(5) 0.21290(15) 0.0728(5) 0.0456(16) Uani 1 1 d . . . . .
H9A H 0.070156 0.192475 0.106194 0.055 Uiso 1 1 calc R . . . .
H9B H 0.111427 0.209671 0.026507 0.055 Uiso 1 1 calc R . . . .
C10 C -0.0302(6) 0.22516(15) 0.0097(5) 0.0478(17) Uani 1 1 d . . . . .
H10A H -0.026900 0.242176 -0.038226 0.057 Uiso 1 1 calc R . . . .
H10B H -0.071627 0.207823 -0.032400 0.057 Uiso 1 1 calc R . . . .
C11 C -0.1660(5) 0.23264(15) 0.0744(5) 0.0434(15) Uani 1 1 d . . . . .
H11 H -0.202426 0.218308 0.021125 0.052 Uiso 1 1 calc R . . . .
C12 C -0.2184(5) 0.24703(15) 0.1367(5) 0.0424(15) Uani 1 1 d . . . . .
C13 C -0.3229(6) 0.23786(18) 0.1097(6) 0.060(2) Uani 1 1 d . . . . .
H13 H -0.349153 0.220572 0.063864 0.072 Uiso 1 1 calc R . . . .
C14 C -0.3825(6) 0.2541(2) 0.1502(7) 0.071(2) Uani 1 1 d . . . . .
H14 H -0.449308 0.247813 0.132502 0.085 Uiso 1 1 calc R . . . .
C15 C -0.3447(5) 0.28040(19) 0.2186(6) 0.058(2) Uani 1 1 d . . . . .
H15 H -0.387283 0.291490 0.244936 0.069 Uiso 1 1 calc R . . . .
C16 C -0.2456(5) 0.29017(15) 0.2478(5) 0.0391(14) Uani 1 1 d . . . . .
C17 C -0.1770(4) 0.27281(13) 0.2082(4) 0.0314(13) Uani 1 1 d . . . . .
C18 C -0.2694(6) 0.33684(18) 0.3383(7) 0.063(2) Uani 1 1 d . . . . .
H18A H -0.316252 0.346435 0.274603 0.094 Uiso 1 1 calc GR . . . .
H18B H -0.231016 0.353495 0.385283 0.094 Uiso 1 1 calc GR . . . .
H18C H -0.305630 0.324666 0.373103 0.094 Uiso 1 1 calc GR . . . .
C19 C 0.0233(4) 0.22026(13) 0.3004(4) 0.0291(12) Uani 1 1 d . . . . .
C20 C 0.0391(4) 0.29903(13) 0.1212(4) 0.0305(13) Uani 1 1 d . . . . .
C21 C 0.0365(5) 0.40464(13) 0.0812(4) 0.0328(13) Uani 1 1 d . . . . .
C31 C 0.0576(4) 0.44468(12) 0.3684(4) 0.0272(12) Uani 1 1 d . . . . .
C32 C 0.2065(4) 0.47435(13) 0.2484(4) 0.0312(13) Uani 1 1 d . . . . .
C33 C 0.2306(5) 0.50767(14) 0.2392(5) 0.0368(14) Uani 1 1 d . . . . .
C34 C 0.3271(5) 0.51910(16) 0.2917(5) 0.0440(16) Uani 1 1 d . . . . .
H34 H 0.341248 0.540798 0.286368 0.053 Uiso 1 1 calc R . . . .
C35 C 0.4039(5) 0.49838(18) 0.3530(6) 0.0539(18) Uani 1 1 d . . . . .
H35 H 0.468778 0.506311 0.387649 0.065 Uiso 1 1 calc R . . . .
C36 C 0.3842(5) 0.46697(17) 0.3620(5) 0.0493(17) Uani 1 1 d . . . . .
H36 H 0.436389 0.453503 0.402522 0.059 Uiso 1 1 calc R . . . .
C37 C 0.2866(5) 0.45386(14) 0.3118(5) 0.0351(13) Uani 1 1 d . . . . .
C38 C 0.2736(5) 0.41980(15) 0.3247(5) 0.0385(14) Uani 1 1 d . . . . .
H38 H 0.331624 0.407744 0.358680 0.046 Uiso 1 1 calc R . . . .
C39 C 0.1853(5) 0.36906(13) 0.3011(5) 0.0396(14) Uani 1 1 d . . . . .
H39A H 0.246051 0.361116 0.356502 0.048 Uiso 1 1 calc R . . . .
H39B H 0.179851 0.359199 0.234018 0.048 Uiso 1 1 calc R . . . .
C40 C 0.0929(5) 0.36106(14) 0.3276(5) 0.0402(15) Uani 1 1 d . . . . .
H40A H 0.077209 0.338244 0.316631 0.048 Uiso 1 1 calc R . . . .
H40B H 0.105218 0.366288 0.401309 0.048 Uiso 1 1 calc R . . . .
C41 C -0.0797(5) 0.36766(14) 0.2101(4) 0.0365(14) Uani 1 1 d . . . . .
H41 H -0.087348 0.345887 0.222038 0.044 Uiso 1 1 calc R . . . .
C42 C -0.1680(5) 0.38548(14) 0.1409(5) 0.0378(14) Uani 1 1 d . . . . .
C43 C -0.2564(5) 0.36709(16) 0.0931(5) 0.0481(17) Uani 1 1 d . . . . .
H43 H -0.254206 0.344843 0.102736 0.058 Uiso 1 1 calc R . . . .
C44 C -0.3460(6) 0.38164(18) 0.0322(6) 0.0558(18) Uani 1 1 d . . . . .
H44 H -0.403673 0.369251 0.000198 0.067 Uiso 1 1 calc R . . . .
C45 C -0.3497(5) 0.41504(17) 0.0190(5) 0.0501(17) Uani 1 1 d . . . . .
H45 H -0.410393 0.424750 -0.022048 0.060 Uiso 1 1 calc R . . . .
C46 C -0.2659(5) 0.43386(15) 0.0651(5) 0.0399(14) Uani 1 1 d . . . . .
C47 C -0.1709(4) 0.41917(14) 0.1263(4) 0.0345(13) Uani 1 1 d . . . . .
C48 C -0.3549(6) 0.48245(18) -0.0054(6) 0.067(2) Uani 1 1 d . . . . .
H48A H -0.373347 0.475997 -0.078414 0.100 Uiso 1 1 calc GR . . . .
H48B H -0.344716 0.505385 0.000220 0.100 Uiso 1 1 calc GR . . . .
H48C H -0.407739 0.476695 0.019235 0.100 Uiso 1 1 calc GR . . . .
C49 C 0.1701(7) 0.55870(16) 0.1638(6) 0.070(2) Uani 1 1 d . . . . .
H49A H 0.108708 0.569080 0.119812 0.106 Uiso 1 1 calc GR . . . .
H49B H 0.218693 0.560092 0.130153 0.106 Uiso 1 1 calc GR . . . .
H49C H 0.196271 0.569194 0.231922 0.106 Uiso 1 1 calc GR . . . .
C50 C 0.0470(4) 0.48572(14) 0.7396(4) 0.0338(13) Uani 1 1 d . . . . .
H50 H 0.006582 0.503521 0.737338 0.041 Uiso 1 1 calc R . . . .
C51 C 0.0805(5) 0.48338(16) 0.9295(4) 0.0462(16) Uani 1 1 d . . . . .
H51A H 0.037482 0.502006 0.913427 0.069 Uiso 1 1 calc GR . . . .
H51B H 0.145814 0.489124 0.980150 0.069 Uiso 1 1 calc GR . . . .
H51C H 0.051688 0.466795 0.959061 0.069 Uiso 1 1 calc GR . . . .
C52 C 0.1512(6) 0.44327(18) 0.8428(6) 0.062(2) Uani 1 1 d . . . . .
H52A H 0.164430 0.439938 0.778847 0.094 Uiso 1 1 calc GR . . . .
H52B H 0.115985 0.424904 0.855296 0.094 Uiso 1 1 calc GR . . . .
H52C H 0.213761 0.445997 0.901905 0.094 Uiso 1 1 calc GR . . . .
C53 C 0.1982(5) 0.53179(15) 0.6165(5) 0.0427(15) Uani 1 1 d . . . . .
H53 H 0.174901 0.535351 0.671509 0.051 Uiso 1 1 calc R . . . .
C54 C 0.3622(7) 0.5524(3) 0.7308(7) 0.108(4) Uani 1 1 d . . . . .
H54A H 0.336327 0.548782 0.786224 0.162 Uiso 1 1 calc GR . . . .
H54B H 0.370546 0.575159 0.723418 0.162 Uiso 1 1 calc GR . . . .
H54C H 0.426108 0.541786 0.748765 0.162 Uiso 1 1 calc GR . . . .
C55 C 0.3301(6) 0.5329(2) 0.5464(6) 0.067(2) Uani 1 1 d . . . . .
H55A H 0.275246 0.526095 0.483552 0.100 Uiso 1 1 calc GR . . . .
H55B H 0.379821 0.516086 0.568908 0.100 Uiso 1 1 calc GR . . . .
H55C H 0.359954 0.552064 0.531037 0.100 Uiso 1 1 calc GR . . . .
O5 O 0.1717(10) 0.3587(3) -0.0488(10) 0.0503(9) Uani 0.338(5) 1 d D . . A 1
O6 O -0.1202(8) 0.3376(5) -0.0904(15) 0.0590(11) Uani 0.277(8) 1 d D . . A 1
O7X O 0.0561(5) 0.36759(14) -0.1988(5) 0.0387(14) Uani 0.649(6) 1 d D . . A 1
N6X N -0.0049(12) 0.3889(5) -0.3602(12) 0.048(3) Uani 0.649(6) 1 d D . . A 1
N7 N -0.2984(11) 0.3263(6) -0.157(2) 0.0590(11) Uani 0.277(8) 1 d D . . A 1
N8X N 0.3233(13) 0.3752(5) 0.0714(9) 0.0503(9) Uani 0.338(5) 1 d D . . A 1
C22X C -0.2071(11) 0.3435(6) -0.1520(18) 0.0590(11) Uani 0.277(8) 1 d D . . A 1
H22X H -0.215156 0.360438 -0.199498 0.071 Uiso 0.277(8) 1 calc R . . A 1
C23 C -0.287(2) 0.2992(6) -0.087(2) 0.0590(11) Uani 0.277(8) 1 d D . . A 1
H23A H -0.216340 0.294010 -0.053974 0.089 Uiso 0.277(8) 1 calc GR . . A 1
H23B H -0.322378 0.280989 -0.127549 0.089 Uiso 0.277(8) 1 calc GR . . A 1
H23C H -0.313270 0.304572 -0.033675 0.089 Uiso 0.277(8) 1 calc GR . . A 1
C24 C -0.3926(9) 0.3374(4) -0.2326(11) 0.0590(11) Uani 0.5 1 d D . . A 1
H24A H -0.423628 0.351728 -0.197865 0.089 Uiso 0.5 1 calc GR . . A 1
H24B H -0.436195 0.319262 -0.261068 0.089 Uiso 0.5 1 calc GR . . A 1
H24C H -0.381318 0.348606 -0.289358 0.089 Uiso 0.5 1 calc GR . . A 1
C25X C 0.2312(13) 0.3551(6) 0.0394(12) 0.0503(9) Uani 0.338(5) 1 d D . . A 1
H25X H 0.220347 0.340403 0.086002 0.060 Uiso 0.338(5) 1 calc R . . A 1
C26X C 0.3569(14) 0.3902(5) -0.0052(14) 0.0503(9) Uani 0.338(5) 1 d D . . A 1
H26A H 0.380197 0.373937 -0.041305 0.075 Uiso 0.338(5) 1 calc GR . . A 1
H26B H 0.410940 0.404857 0.030361 0.075 Uiso 0.338(5) 1 calc GR . . A 1
H26C H 0.301950 0.401839 -0.056137 0.075 Uiso 0.338(5) 1 calc GR . . A 1
C27X C 0.4000(11) 0.3736(5) 0.1758(12) 0.0503(9) Uani 0.338(5) 1 d D . . A 1
H27A H 0.373021 0.363719 0.223799 0.075 Uiso 0.338(5) 1 calc GR . . A 1
H27B H 0.422722 0.395050 0.200112 0.075 Uiso 0.338(5) 1 calc GR . . A 1
H27C H 0.455717 0.361081 0.173431 0.075 Uiso 0.338(5) 1 calc GR . . A 1
C28X C -0.014(4) 0.3755(17) -0.274(2) 0.065(6) Uani 0.649(6) 1 d D . . A 1
H28X H -0.078627 0.372311 -0.273907 0.079 Uiso 0.649(6) 1 calc R . . A 1
C29X C 0.0860(14) 0.3903(4) -0.3813(13) 0.098(4) Uani 0.649(6) 1 d . . . A 1
H29A H 0.142910 0.389658 -0.315264 0.147 Uiso 0.649(6) 1 calc GR . . A 1
H29B H 0.087411 0.409931 -0.418345 0.147 Uiso 0.649(6) 1 calc GR . . A 1
H29C H 0.088678 0.372162 -0.424469 0.147 Uiso 0.649(6) 1 calc GR . . A 1
C30X C -0.0924(15) 0.4039(4) -0.4417(13) 0.098(4) Uani 0.649(6) 1 d . . . A 1
H30A H -0.118686 0.389683 -0.501788 0.147 Uiso 0.649(6) 1 calc GR . . A 1
H30B H -0.072501 0.423911 -0.464064 0.147 Uiso 0.649(6) 1 calc GR . . A 1
H30C H -0.143507 0.407978 -0.412813 0.147 Uiso 0.649(6) 1 calc GR . . A 1
O5X O 0.1981(6) 0.34729(17) 0.0175(6) 0.0503(9) Uani 0.662(5) 1 d D . . A 2
O6X O -0.1226(5) 0.34823(18) -0.1414(6) 0.0590(11) Uani 0.723(8) 1 d D . . A 2
O7 O -0.0331(9) 0.3725(3) -0.2135(7) 0.0387(14) Uani 0.351(6) 1 d D . . A 2
N6 N -0.038(3) 0.3848(11) -0.381(2) 0.048(3) Uani 0.351(6) 1 d D . . A 2
N7B N -0.2738(6) 0.3260(2) -0.1544(9) 0.0590(11) Uani 0.723(8) 1 d D . . A 2
N8 N 0.3462(6) 0.3757(2) 0.1013(7) 0.0503(9) Uani 0.662(5) 1 d D . . A 2
C22 C -0.1647(7) 0.3266(2) -0.1118(8) 0.0590(11) Uani 0.723(8) 1 d D . . A 2
H22 H -0.127709 0.310975 -0.063661 0.071 Uiso 0.723(8) 1 calc R . . A 2
C23X C -0.3245(8) 0.3001(3) -0.1234(9) 0.0590(11) Uani 0.723(8) 1 d D . . A 2
H23D H -0.287277 0.280471 -0.117538 0.089 Uiso 0.723(8) 1 calc GR . . A 2
H23E H -0.391159 0.297562 -0.176001 0.089 Uiso 0.723(8) 1 calc GR . . A 2
H23F H -0.328992 0.305113 -0.055803 0.089 Uiso 0.723(8) 1 calc GR . . A 2
C24X C -0.3288(10) 0.3531(3) -0.2099(11) 0.0590(11) Uani 0.5 1 d D . . A 2
H24D H -0.283744 0.371068 -0.200917 0.089 Uiso 0.5 1 calc GR . . A 2
H24E H -0.379685 0.358657 -0.182123 0.089 Uiso 0.5 1 calc GR . . A 2
H24F H -0.360114 0.348071 -0.284277 0.089 Uiso 0.5 1 calc GR . . A 2
C25 C 0.2482(7) 0.3706(2) 0.0247(7) 0.0503(9) Uani 0.662(5) 1 d D . . A 2
H25 H 0.220627 0.387077 -0.024314 0.060 Uiso 0.662(5) 1 calc R . . A 2
C26 C 0.4001(7) 0.4044(2) 0.0984(8) 0.0503(9) Uani 0.662(5) 1 d D . . A 2
H26D H 0.364436 0.416060 0.033958 0.075 Uiso 0.662(5) 1 calc GR . . A 2
H26E H 0.466134 0.398860 0.100434 0.075 Uiso 0.662(5) 1 calc GR . . A 2
H26F H 0.406085 0.417671 0.158708 0.075 Uiso 0.662(5) 1 calc GR . . A 2
C27 C 0.3887(7) 0.3542(3) 0.1883(7) 0.0503(9) Uani 0.662(5) 1 d D . . A 2
H27D H 0.339743 0.338086 0.186866 0.075 Uiso 0.662(5) 1 calc GR . . A 2
H27E H 0.408298 0.365945 0.254047 0.075 Uiso 0.662(5) 1 calc GR . . A 2
H27F H 0.446896 0.343847 0.182812 0.075 Uiso 0.662(5) 1 calc GR . . A 2
C28 C 0.002(8) 0.376(3) -0.279(4) 0.065(6) Uani 0.351(6) 1 d D . . A 2
H28 H 0.070821 0.371074 -0.255979 0.079 Uiso 0.351(6) 1 calc R . . A 2
C29 C 0.027(3) 0.3855(8) -0.437(2) 0.098(4) Uani 0.351(6) 1 d . . . A 2
H29D H 0.030755 0.407130 -0.461211 0.147 Uiso 0.351(6) 1 calc GR . . A 2
H29E H 0.001680 0.371391 -0.497738 0.147 Uiso 0.351(6) 1 calc GR . . A 2
H29F H 0.092782 0.378533 -0.391579 0.147 Uiso 0.351(6) 1 calc GR . . A 2
C30 C -0.123(3) 0.4074(9) -0.404(3) 0.098(4) Uani 0.351(6) 1 d . . . A 2
H30D H -0.185109 0.396334 -0.442718 0.147 Uiso 0.351(6) 1 calc GR . . A 2
H30E H -0.114689 0.425103 -0.445355 0.147 Uiso 0.351(6) 1 calc GR . . A 2
H30F H -0.125474 0.415320 -0.337922 0.147 Uiso 0.351(6) 1 calc GR . . A 2
Cl1 Cl 0.41196(14) 0.62274(4) 0.49866(14) 0.0542(4) Uani 1 1 d . . . . .
O16 O 0.3821(4) 0.65530(13) 0.4767(5) 0.0754(16) Uani 1 1 d . . . . .
O17 O 0.4038(6) 0.61310(18) 0.5976(5) 0.117(3) Uani 1 1 d . . . . .
O18 O 0.3511(6) 0.60277(17) 0.4153(5) 0.119(3) Uani 1 1 d . . . . .
O19 O 0.5133(5) 0.61891(17) 0.5079(7) 0.115(3) Uani 1 1 d . . . . .
O14 O 0.4159(5) 0.4514(2) 0.8739(5) 0.117(3) Uani 1 1 d . . . . .
N15 N 0.3658(5) 0.43585(17) 0.7034(5) 0.0681(18) Uani 1 1 d . . . . .
C59 C 0.3620(7) 0.4553(3) 0.7784(8) 0.087(3) Uani 1 1 d . . . . .
H59 H 0.317535 0.472674 0.759552 0.104 Uiso 1 1 calc R . . . .
C60 C 0.4431(8) 0.4117(3) 0.7241(9) 0.128(5) Uani 1 1 d . . . . .
H60A H 0.508110 0.421899 0.750062 0.192 Uiso 1 1 calc GR . . . .
H60B H 0.434317 0.400296 0.659411 0.192 Uiso 1 1 calc GR . . . .
H60C H 0.438403 0.396828 0.776526 0.192 Uiso 1 1 calc GR . . . .
C61 C 0.2973(9) 0.4376(4) 0.5940(8) 0.139(5) Uani 1 1 d . . . . .
H61A H 0.250384 0.454913 0.586012 0.209 Uiso 1 1 calc GR . . . .
H61B H 0.261251 0.417609 0.574124 0.209 Uiso 1 1 calc GR . . . .
H61C H 0.334817 0.441460 0.548893 0.209 Uiso 1 1 calc GR . . . .
O15 O 0.2890(7) 0.34174(19) 0.7804(6) 0.129(3) Uani 1 1 d . . . . .
N14 N 0.3414(5) 0.30690(15) 0.9194(5) 0.0589(16) Uani 1 1 d . . . . .
C56 C 0.2720(7) 0.3227(2) 0.8403(7) 0.073(2) Uani 1 1 d . . . . .
H56 H 0.204780 0.318795 0.829837 0.088 Uiso 1 1 calc R . . . .
C57 C 0.4461(7) 0.3107(3) 0.9376(10) 0.122(4) Uani 1 1 d . . . . .
H57A H 0.481312 0.317963 1.009283 0.183 Uiso 1 1 calc GR . . . .
H57B H 0.453823 0.326282 0.888600 0.183 Uiso 1 1 calc GR . . . .
H57C H 0.473428 0.290363 0.927194 0.183 Uiso 1 1 calc GR . . . .
C58 C 0.3143(6) 0.28609(17) 0.9887(6) 0.065(2) Uani 1 1 d . . . . .
H58A H 0.330004 0.296400 1.056571 0.097 Uiso 1 1 calc GR . . . .
H58B H 0.351368 0.266256 0.997955 0.097 Uiso 1 1 calc GR . . . .
H58C H 0.243332 0.281614 0.958191 0.097 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 O1 2.026(4) . ?
Ru1 O2 2.028(3) . ?
Ru1 N1 1.999(5) . ?
Ru1 N2 2.021(4) . ?
Ru1 C19 2.064(5) . ?
Ru1 C20 2.055(5) . ?
Ru2 O8 2.028(4) . ?
Ru2 O9 2.030(4) . ?
Ru2 N9 1.993(4) . ?
Ru2 N10 1.999(5) . ?
Ru2 C21 2.053(5) . ?
Ru2 C31 2.075(5) . ?
Co1 N3 2.101(5) 4_565 ?
Co1 N4 2.070(5) . ?
Co1 N5 2.092(5) . ?
Co1 O5 1.992(13) . ?
Co1 O6 2.099(10) . ?
Co1 O7X 2.124(5) . ?
Co1 O5X 2.227(8) . ?
Co1 O6X 2.054(6) . ?
Co1 O7 2.143(8) . ?
Co2 O12 2.067(4) . ?
Co2 O12 2.067(4) 3_566 ?
Co2 O13 2.155(4) . ?
Co2 O13 2.155(4) 3_566 ?
Co2 N11 2.106(4) . ?
Co2 N11 2.106(4) 3_566 ?
O1 C1 1.320(7) . ?
O2 C17 1.314(7) . ?
O3 C6 1.374(7) . ?
O3 C7 1.422(8) . ?
O4 C16 1.358(7) . ?
O4 C18 1.446(7) . ?
O8 C32 1.314(7) . ?
O9 C47 1.326(7) . ?
O10 C33 1.358(7) . ?
O10 C49 1.428(7) . ?
O11 C46 1.353(7) . ?
O11 C48 1.438(8) . ?
O12 C53 1.211(7) . ?
O13 C50 1.253(6) . ?
N1 C10 1.483(7) . ?
N1 C11 1.277(8) . ?
N2 C8 1.293(8) . ?
N2 C9 1.455(8) . ?
N3 C19 1.153(7) . ?
N4 C20 1.143(7) . ?
N5 C21 1.142(7) . ?
N9 C40 1.474(7) . ?
N9 C41 1.296(7) . ?
N10 C38 1.289(7) . ?
N10 C39 1.477(7) . ?
N11 C31 1.153(6) . ?
N12 C53 1.320(8) . ?
N12 C54 1.445(9) . ?
N12 C55 1.466(8) . ?
N13 C50 1.306(7) . ?
N13 C51 1.470(7) . ?
N13 C52 1.426(8) . ?
C1 C2 1.445(8) . ?
C1 C6 1.420(8) . ?
C2 C3 1.418(9) . ?
C2 C8 1.422(9) . ?
C3 H3 0.9300 . ?
C3 C4 1.330(10) . ?
C4 H4 0.9300 . ?
C4 C5 1.430(10) . ?
C5 H5 0.9300 . ?
C5 C6 1.381(9) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8 0.9300 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.502(9) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11 0.9300 . ?
C11 C12 1.444(9) . ?
C12 C13 1.449(9) . ?
C12 C17 1.415(8) . ?
C13 H13 0.9300 . ?
C13 C14 1.349(11) . ?
C14 H14 0.9300 . ?
C14 C15 1.401(11) . ?
C15 H15 0.9300 . ?
C15 C16 1.382(9) . ?
C16 C17 1.464(8) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C32 C33 1.439(8) . ?
C32 C37 1.427(8) . ?
C33 C34 1.380(9) . ?
C34 H34 0.9300 . ?
C34 C35 1.397(10) . ?
C35 H35 0.9300 . ?
C35 C36 1.346(9) . ?
C36 H36 0.9300 . ?
C36 C37 1.414(9) . ?
C37 C38 1.442(8) . ?
C38 H38 0.9300 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.525(8) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 H41 0.9300 . ?
C41 C42 1.462(8) . ?
C42 C43 1.409(9) . ?
C42 C47 1.408(8) . ?
C43 H43 0.9300 . ?
C43 C44 1.377(10) . ?
C44 H44 0.9300 . ?
C44 C45 1.394(9) . ?
C45 H45 0.9300 . ?
C45 C46 1.369(9) . ?
C46 C47 1.436(8) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50 0.9300 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53 0.9300 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
O5 C25X 1.190(11) . ?
O6 C22X 1.236(12) . ?
O7X C28X 1.18(4) . ?
N6X C28X 1.34(2) . ?
N6X C29X 1.43(3) . ?
N6X C30X 1.46(3) . ?
N7 C22X 1.464(10) . ?
N7 C23 1.436(10) . ?
N7 C24 1.429(10) . ?
N8X C25X 1.478(10) . ?
N8X C26X 1.432(10) . ?
N8X C27X 1.432(10) . ?
C22X H22X 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25X H25X 0.9300 . ?
C26X H26A 0.9600 . ?
C26X H26B 0.9600 . ?
C26X H26C 0.9600 . ?
C27X H27A 0.9600 . ?
C27X H27B 0.9600 . ?
C27X H27C 0.9600 . ?
C28X H28X 0.9300 . ?
C29X H29A 0.9600 . ?
C29X H29B 0.9600 . ?
C29X H29C 0.9600 . ?
C30X H30A 0.9600 . ?
C30X H30B 0.9600 . ?
C30X H30C 0.9600 . ?
O5X C25 1.185(9) . ?
O6X C22 1.226(9) . ?
O7 C28 1.18(4) . ?
N6 C28 1.34(2) . ?
N6 C29 1.40(6) . ?
N6 C30 1.47(6) . ?
N7B C22 1.447(9) . ?
N7B C23X 1.440(8) . ?
N7B C24X 1.416(9) . ?
N8 C25 1.415(8) . ?
N8 C26 1.424(8) . ?
N8 C27 1.423(8) . ?
C22 H22 0.9300 . ?
C23X H23D 0.9600 . ?
C23X H23E 0.9600 . ?
C23X H23F 0.9600 . ?
C24X H24D 0.9600 . ?
C24X H24E 0.9600 . ?
C24X H24F 0.9600 . ?
C25 H25 0.9300 . ?
C26 H26D 0.9600 . ?
C26 H26E 0.9600 . ?
C26 H26F 0.9600 . ?
C27 H27D 0.9600 . ?
C27 H27E 0.9600 . ?
C27 H27F 0.9600 . ?
C28 H28 0.9300 . ?
C29 H29D 0.9600 . ?
C29 H29E 0.9600 . ?
C29 H29F 0.9600 . ?
C30 H30D 0.9600 . ?
C30 H30E 0.9600 . ?
C30 H30F 0.9600 . ?
Cl1 O16 1.413(5) . ?
Cl1 O17 1.440(6) . ?
Cl1 O18 1.409(6) . ?
Cl1 O19 1.413(7) . ?
O14 C59 1.245(10) . ?
N15 C59 1.312(11) . ?
N15 C60 1.437(12) . ?
N15 C61 1.442(11) . ?
C59 H59 0.9300 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
O15 C56 1.218(9) . ?
N14 C56 1.330(10) . ?
N14 C57 1.429(10) . ?
N14 C58 1.427(9) . ?
C56 H56 0.9300 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?

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
_geom_angle_publ_flag
O1 Ru1 O2 98.13(14) . . ?
O1 Ru1 C19 88.49(19) . . ?
O1 Ru1 C20 90.24(19) . . ?
O2 Ru1 C19 93.24(17) . . ?
O2 Ru1 C20 88.68(17) . . ?
N1 Ru1 O1 171.13(17) . . ?
N1 Ru1 O2 89.99(17) . . ?
N1 Ru1 N2 81.5(2) . . ?
N1 Ru1 C19 87.5(2) . . ?
N1 Ru1 C20 93.5(2) . . ?
N2 Ru1 O1 90.68(18) . . ?
N2 Ru1 O2 170.14(17) . . ?
N2 Ru1 C19 91.41(18) . . ?
N2 Ru1 C20 86.85(18) . . ?
C20 Ru1 C19 177.8(2) . . ?
O8 Ru2 O9 97.22(15) . . ?
O8 Ru2 C21 91.40(18) . . ?
O8 Ru2 C31 88.93(17) . . ?
O9 Ru2 C21 91.26(19) . . ?
O9 Ru2 C31 85.12(18) . . ?
N9 Ru2 O8 171.32(16) . . ?
N9 Ru2 O9 90.58(18) . . ?
N9 Ru2 N10 82.24(19) . . ?
N9 Ru2 C21 84.58(19) . . ?
N9 Ru2 C31 95.56(18) . . ?
N10 Ru2 O8 90.15(17) . . ?
N10 Ru2 O9 172.24(17) . . ?
N10 Ru2 C21 91.0(2) . . ?
N10 Ru2 C31 92.62(19) . . ?
C21 Ru2 C31 176.4(2) . . ?
N3 Co1 O7X 84.4(2) 4_565 . ?
N3 Co1 O5X 96.2(2) 4_565 . ?
N3 Co1 O7 92.1(3) 4_565 . ?
N4 Co1 N3 89.14(18) . 4_565 ?
N4 Co1 N5 92.93(18) . . ?
N4 Co1 O6 77.4(5) . . ?
N4 Co1 O7X 165.5(2) . . ?
N4 Co1 O5X 80.7(2) . . ?
N4 Co1 O7 160.4(4) . . ?
N5 Co1 N3 176.8(2) . 4_565 ?
N5 Co1 O6 90.7(6) . . ?
N5 Co1 O7X 94.1(2) . . ?
N5 Co1 O5X 86.5(3) . . ?
N5 Co1 O7 85.2(3) . . ?
O5 Co1 N3 97.1(4) . 4_565 ?
O5 Co1 N4 106.2(4) . . ?
O5 Co1 N5 84.6(4) . . ?
O5 Co1 O6 174.2(7) . . ?
O5 Co1 O7X 61.9(4) . . ?
O6 Co1 N3 87.4(6) . 4_565 ?
O6 Co1 O7X 115.2(5) . . ?
O6X Co1 N4 99.7(3) . . ?
O6X Co1 N5 89.2(2) . . ?
O6X Co1 O5X 175.7(3) . . ?
O6X Co1 O7 60.7(4) . . ?
O7 Co1 O5X 118.6(4) . . ?
O12 Co2 O12 180.0 . 3_566 ?
O12 Co2 O13 88.86(15) 3_566 3_566 ?
O12 Co2 O13 91.14(15) 3_566 . ?
O12 Co2 O13 91.14(15) . 3_566 ?
O12 Co2 O13 88.86(15) . . ?
O12 Co2 N11 87.98(17) 3_566 3_566 ?
O12 Co2 N11 92.02(17) . 3_566 ?
O12 Co2 N11 87.98(17) . . ?
O12 Co2 N11 92.02(17) 3_566 . ?
O13 Co2 O13 180.0 3_566 . ?
N11 Co2 O13 89.64(15) 3_566 3_566 ?
N11 Co2 O13 90.36(15) . 3_566 ?
N11 Co2 O13 89.64(15) . . ?
N11 Co2 O13 90.36(15) 3_566 . ?
N11 Co2 N11 180.00(15) 3_566 . ?
C1 O1 Ru1 124.5(3) . . ?
C17 O2 Ru1 123.9(3) . . ?
C6 O3 C7 117.1(5) . . ?
C16 O4 C18 116.0(5) . . ?
C32 O8 Ru2 124.0(3) . . ?
C47 O9 Ru2 122.6(3) . . ?
C33 O10 C49 116.3(5) . . ?
C46 O11 C48 117.3(5) . . ?
C53 O12 Co2 129.4(4) . . ?
C50 O13 Co2 129.8(4) . . ?
C10 N1 Ru1 112.1(4) . . ?
C11 N1 Ru1 125.3(4) . . ?
C11 N1 C10 122.5(5) . . ?
C8 N2 Ru1 125.1(4) . . ?
C8 N2 C9 121.4(5) . . ?
C9 N2 Ru1 113.4(4) . . ?
C19 N3 Co1 176.2(5) . 4_566 ?
C20 N4 Co1 162.7(5) . . ?
C21 N5 Co1 150.5(4) . . ?
C40 N9 Ru2 113.0(4) . . ?
C41 N9 Ru2 126.4(4) . . ?
C41 N9 C40 120.1(5) . . ?
C38 N10 Ru2 126.4(4) . . ?
C38 N10 C39 121.1(5) . . ?
C39 N10 Ru2 112.4(4) . . ?
C31 N11 Co2 155.1(4) . . ?
C53 N12 C54 123.2(6) . . ?
C53 N12 C55 118.7(6) . . ?
C54 N12 C55 118.0(6) . . ?
C50 N13 C51 122.2(5) . . ?
C50 N13 C52 122.0(5) . . ?
C52 N13 C51 115.8(5) . . ?
O1 C1 C2 124.5(6) . . ?
O1 C1 C6 118.1(5) . . ?
C6 C1 C2 117.3(6) . . ?
C3 C2 C1 117.6(7) . . ?
C3 C2 C8 118.1(6) . . ?
C8 C2 C1 123.9(6) . . ?
C2 C3 H3 118.2 . . ?
C4 C3 C2 123.7(7) . . ?
C4 C3 H3 118.2 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.3(7) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 121.0 . . ?
C6 C5 C4 118.1(7) . . ?
C6 C5 H5 121.0 . . ?
O3 C6 C1 113.9(5) . . ?
O3 C6 C5 123.1(6) . . ?
C5 C6 C1 123.0(6) . . ?
O3 C7 H7A 109.5 . . ?
O3 C7 H7B 109.5 . . ?
O3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 C2 126.6(6) . . ?
N2 C8 H8 116.7 . . ?
C2 C8 H8 116.7 . . ?
N2 C9 H9A 110.3 . . ?
N2 C9 H9B 110.3 . . ?
N2 C9 C10 107.3(5) . . ?
H9A C9 H9B 108.5 . . ?
C10 C9 H9A 110.3 . . ?
C10 C9 H9B 110.3 . . ?
N1 C10 C9 108.1(5) . . ?
N1 C10 H10A 110.1 . . ?
N1 C10 H10B 110.1 . . ?
C9 C10 H10A 110.1 . . ?
C9 C10 H10B 110.1 . . ?
H10A C10 H10B 108.4 . . ?
N1 C11 H11 117.0 . . ?
N1 C11 C12 126.1(6) . . ?
C12 C11 H11 117.0 . . ?
C11 C12 C13 116.8(6) . . ?
C17 C12 C11 122.3(6) . . ?
C17 C12 C13 120.1(6) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 C12 120.7(7) . . ?
C14 C13 H13 119.6 . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C15 120.6(7) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 119.3 . . ?
C16 C15 C14 121.3(7) . . ?
C16 C15 H15 119.3 . . ?
O4 C16 C15 126.2(6) . . ?
O4 C16 C17 113.6(5) . . ?
C15 C16 C17 120.2(6) . . ?
O2 C17 C12 126.0(5) . . ?
O2 C17 C16 117.0(5) . . ?
C12 C17 C16 116.9(6) . . ?
O4 C18 H18A 109.5 . . ?
O4 C18 H18B 109.5 . . ?
O4 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N3 C19 Ru1 174.6(5) . . ?
N4 C20 Ru1 175.6(5) . . ?
N5 C21 Ru2 171.2(5) . . ?
N11 C31 Ru2 167.8(5) . . ?
O8 C32 C33 117.5(5) . . ?
O8 C32 C37 125.1(5) . . ?
C37 C32 C33 117.3(5) . . ?
O10 C33 C32 113.7(5) . . ?
O10 C33 C34 125.6(5) . . ?
C34 C33 C32 120.6(6) . . ?
C33 C34 H34 119.7 . . ?
C33 C34 C35 120.6(6) . . ?
C35 C34 H34 119.7 . . ?
C34 C35 H35 119.9 . . ?
C36 C35 C34 120.3(7) . . ?
C36 C35 H35 119.9 . . ?
C35 C36 H36 119.0 . . ?
C35 C36 C37 122.0(6) . . ?
C37 C36 H36 119.0 . . ?
C32 C37 C38 123.0(6) . . ?
C36 C37 C32 119.2(5) . . ?
C36 C37 C38 117.7(6) . . ?
N10 C38 C37 125.9(6) . . ?
N10 C38 H38 117.1 . . ?
C37 C38 H38 117.1 . . ?
N10 C39 H39A 110.4 . . ?
N10 C39 H39B 110.4 . . ?
N10 C39 C40 106.7(5) . . ?
H39A C39 H39B 108.6 . . ?
C40 C39 H39A 110.4 . . ?
C40 C39 H39B 110.4 . . ?
N9 C40 C39 107.0(4) . . ?
N9 C40 H40A 110.3 . . ?
N9 C40 H40B 110.3 . . ?
C39 C40 H40A 110.3 . . ?
C39 C40 H40B 110.3 . . ?
H40A C40 H40B 108.6 . . ?
N9 C41 H41 118.2 . . ?
N9 C41 C42 123.7(5) . . ?
C42 C41 H41 118.2 . . ?
C43 C42 C41 115.7(6) . . ?
C43 C42 C47 119.8(6) . . ?
C47 C42 C41 124.3(6) . . ?
C42 C43 H43 119.6 . . ?
C44 C43 C42 120.9(6) . . ?
C44 C43 H43 119.6 . . ?
C43 C44 H44 120.2 . . ?
C43 C44 C45 119.6(7) . . ?
C45 C44 H44 120.2 . . ?
C44 C45 H45 119.3 . . ?
C46 C45 C44 121.4(7) . . ?
C46 C45 H45 119.3 . . ?
O11 C46 C45 125.4(6) . . ?
O11 C46 C47 114.6(5) . . ?
C45 C46 C47 120.0(6) . . ?
O9 C47 C42 125.7(6) . . ?
O9 C47 C46 115.9(5) . . ?
C42 C47 C46 118.3(6) . . ?
O11 C48 H48A 109.5 . . ?
O11 C48 H48B 109.5 . . ?
O11 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O10 C49 H49A 109.5 . . ?
O10 C49 H49B 109.5 . . ?
O10 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O13 C50 N13 124.9(5) . . ?
O13 C50 H50 117.6 . . ?
N13 C50 H50 117.6 . . ?
N13 C51 H51A 109.5 . . ?
N13 C51 H51B 109.5 . . ?
N13 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N13 C52 H52A 109.5 . . ?
N13 C52 H52B 109.5 . . ?
N13 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O12 C53 N12 122.7(5) . . ?
O12 C53 H53 118.7 . . ?
N12 C53 H53 118.7 . . ?
N12 C54 H54A 109.5 . . ?
N12 C54 H54B 109.5 . . ?
N12 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N12 C55 H55A 109.5 . . ?
N12 C55 H55B 109.5 . . ?
N12 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C25X O5 Co1 114.0(12) . . ?
C22X O6 Co1 142.1(16) . . ?
C28X O7X Co1 119.2(18) . . ?
C28X N6X C29X 125(2) . . ?
C28X N6X C30X 120(3) . . ?
C29X N6X C30X 114.8(14) . . ?
C23 N7 C22X 117.5(11) . . ?
C24 N7 C22X 117.7(10) . . ?
C24 N7 C23 124.8(18) . . ?
C26X N8X C25X 122.0(10) . . ?
C26X N8X C27X 113.2(16) . . ?
C27X N8X C25X 122.4(10) . . ?
O6 C22X N7 126.2(15) . . ?
O6 C22X H22X 116.9 . . ?
N7 C22X H22X 116.9 . . ?
N7 C23 H23A 109.5 . . ?
N7 C23 H23B 109.5 . . ?
N7 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N7 C24 H24A 109.5 . . ?
N7 C24 H24B 109.5 . . ?
N7 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O5 C25X N8X 116.8(14) . . ?
O5 C25X H25X 121.6 . . ?
N8X C25X H25X 121.6 . . ?
N8X C26X H26A 109.5 . . ?
N8X C26X H26B 109.5 . . ?
N8X C26X H26C 109.5 . . ?
H26A C26X H26B 109.5 . . ?
H26A C26X H26C 109.5 . . ?
H26B C26X H26C 109.5 . . ?
N8X C27X H27A 109.5 . . ?
N8X C27X H27B 109.5 . . ?
N8X C27X H27C 109.5 . . ?
H27A C27X H27B 109.5 . . ?
H27A C27X H27C 109.5 . . ?
H27B C27X H27C 109.5 . . ?
O7X C28X N6X 123(4) . . ?
O7X C28X H28X 118.7 . . ?
N6X C28X H28X 118.7 . . ?
N6X C29X H29A 109.5 . . ?
N6X C29X H29B 109.5 . . ?
N6X C29X H29C 109.5 . . ?
H29A C29X H29B 109.5 . . ?
H29A C29X H29C 109.5 . . ?
H29B C29X H29C 109.5 . . ?
N6X C30X H30A 109.5 . . ?
N6X C30X H30B 109.5 . . ?
N6X C30X H30C 109.5 . . ?
H30A C30X H30B 109.5 . . ?
H30A C30X H30C 109.5 . . ?
H30B C30X H30C 109.5 . . ?
C25 O5X Co1 123.9(7) . . ?
C22 O6X Co1 112.0(6) . . ?
C28 O7 Co1 126(5) . . ?
C28 N6 C29 116(5) . . ?
C28 N6 C30 114(7) . . ?
C29 N6 C30 122(3) . . ?
C23X N7B C22 118.6(7) . . ?
C24X N7B C22 120.2(7) . . ?
C24X N7B C23X 120.4(10) . . ?
C25 N8 C26 120.2(6) . . ?
C25 N8 C27 121.0(6) . . ?
C27 N8 C26 118.5(8) . . ?
O6X C22 N7B 117.8(8) . . ?
O6X C22 H22 121.1 . . ?
N7B C22 H22 121.1 . . ?
N7B C23X H23D 109.5 . . ?
N7B C23X H23E 109.5 . . ?
N7B C23X H23F 109.5 . . ?
H23D C23X H23E 109.5 . . ?
H23D C23X H23F 109.5 . . ?
H23E C23X H23F 109.5 . . ?
N7B C24X H24D 109.5 . . ?
N7B C24X H24E 109.5 . . ?
N7B C24X H24F 109.5 . . ?
H24D C24X H24E 109.5 . . ?
H24D C24X H24F 109.5 . . ?
H24E C24X H24F 109.5 . . ?
O5X C25 N8 125.8(8) . . ?
O5X C25 H25 117.1 . . ?
N8 C25 H25 117.1 . . ?
N8 C26 H26D 109.5 . . ?
N8 C26 H26E 109.5 . . ?
N8 C26 H26F 109.5 . . ?
H26D C26 H26E 109.5 . . ?
H26D C26 H26F 109.5 . . ?
H26E C26 H26F 109.5 . . ?
N8 C27 H27D 109.5 . . ?
N8 C27 H27E 109.5 . . ?
N8 C27 H27F 109.5 . . ?
H27D C27 H27E 109.5 . . ?
H27D C27 H27F 109.5 . . ?
H27E C27 H27F 109.5 . . ?
O7 C28 N6 132(9) . . ?
O7 C28 H28 114.1 . . ?
N6 C28 H28 114.1 . . ?
N6 C29 H29D 109.5 . . ?
N6 C29 H29E 109.5 . . ?
N6 C29 H29F 109.5 . . ?
H29D C29 H29E 109.5 . . ?
H29D C29 H29F 109.5 . . ?
H29E C29 H29F 109.5 . . ?
N6 C30 H30D 109.5 . . ?
N6 C30 H30E 109.5 . . ?
N6 C30 H30F 109.5 . . ?
H30D C30 H30E 109.5 . . ?
H30D C30 H30F 109.5 . . ?
H30E C30 H30F 109.5 . . ?
O16 Cl1 O17 109.8(4) . . ?
O18 Cl1 O16 110.1(4) . . ?
O18 Cl1 O17 110.0(4) . . ?
O18 Cl1 O19 108.2(5) . . ?
O19 Cl1 O16 110.2(4) . . ?
O19 Cl1 O17 108.5(5) . . ?
C59 N15 C60 121.7(8) . . ?
C59 N15 C61 123.7(9) . . ?
C60 N15 C61 114.5(8) . . ?
O14 C59 N15 122.3(10) . . ?
O14 C59 H59 118.9 . . ?
N15 C59 H59 118.9 . . ?
N15 C60 H60A 109.5 . . ?
N15 C60 H60B 109.5 . . ?
N15 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N15 C61 H61A 109.5 . . ?
N15 C61 H61B 109.5 . . ?
N15 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C56 N14 C57 120.4(8) . . ?
C56 N14 C58 121.5(7) . . ?
C58 N14 C57 118.2(8) . . ?
O15 C56 N14 125.5(9) . . ?
O15 C56 H56 117.3 . . ?
N14 C56 H56 117.3 . . ?
N14 C57 H57A 109.5 . . ?
N14 C57 H57B 109.5 . . ?
N14 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N14 C58 H58A 109.5 . . ?
N14 C58 H58B 109.5 . . ?
N14 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 O1 C1 C2 -17.0(7) . . . . ?
Ru1 O1 C1 C6 166.7(4) . . . . ?
Ru1 O2 C17 C12 -9.2(7) . . . . ?
Ru1 O2 C17 C16 172.7(3) . . . . ?
Ru1 N1 C10 C9 37.1(6) . . . . ?
Ru1 N1 C11 C12 13.0(9) . . . . ?
Ru1 N2 C8 C2 6.3(8) . . . . ?
Ru1 N2 C9 C10 34.4(5) . . . . ?
Ru2 O8 C32 C33 -161.4(3) . . . . ?
Ru2 O8 C32 C37 21.7(6) . . . . ?
Ru2 O9 C47 C42 18.6(7) . . . . ?
Ru2 O9 C47 C46 -164.6(4) . . . . ?
Ru2 N9 C40 C39 -35.6(5) . . . . ?
Ru2 N9 C41 C42 -10.7(7) . . . . ?
Ru2 N10 C38 C37 -3.7(8) . . . . ?
Ru2 N10 C39 C40 -37.6(5) . . . . ?
Co1 O5 C25X N8X -155.9(18) . . . . ?
Co1 O6 C22X N7 163(2) . . . . ?
Co1 O7X C28X N6X -179(4) . . . . ?
Co1 O5X C25 N8 160.2(9) . . . . ?
Co1 O6X C22 N7B 177.6(8) . . . . ?
Co1 O7 C28 N6 163(9) . . . . ?
Co2 O12 C53 N12 170.0(5) . . . . ?
Co2 O13 C50 N13 -174.3(4) . . . . ?
Co2 N11 C31 Ru2 -8(3) . . . . ?
O1 C1 C2 C3 -175.2(5) . . . . ?
O1 C1 C2 C8 -2.8(9) . . . . ?
O1 C1 C6 O3 -2.5(7) . . . . ?
O1 C1 C6 C5 177.9(5) . . . . ?
O4 C16 C17 O2 1.7(7) . . . . ?
O4 C16 C17 C12 -176.6(5) . . . . ?
O8 C32 C33 O10 3.1(7) . . . . ?
O8 C32 C33 C34 -178.4(5) . . . . ?
O8 C32 C37 C36 177.0(5) . . . . ?
O8 C32 C37 C38 -1.0(8) . . . . ?
O10 C33 C34 C35 179.8(5) . . . . ?
O11 C46 C47 O9 0.3(7) . . . . ?
O11 C46 C47 C42 177.3(5) . . . . ?
N1 C11 C12 C13 179.7(6) . . . . ?
N1 C11 C12 C17 10.2(10) . . . . ?
N2 C9 C10 N1 -45.2(6) . . . . ?
N9 C41 C42 C43 176.4(5) . . . . ?
N9 C41 C42 C47 -8.3(8) . . . . ?
N10 C39 C40 N9 46.1(6) . . . . ?
C1 C2 C3 C4 -2.3(10) . . . . ?
C1 C2 C8 N2 8.8(10) . . . . ?
C2 C1 C6 O3 -179.2(5) . . . . ?
C2 C1 C6 C5 1.2(8) . . . . ?
C2 C3 C4 C5 0.9(11) . . . . ?
C3 C2 C8 N2 -178.9(6) . . . . ?
C3 C4 C5 C6 1.7(10) . . . . ?
C4 C5 C6 O3 177.7(5) . . . . ?
C4 C5 C6 C1 -2.7(9) . . . . ?
C6 C1 C2 C3 1.3(8) . . . . ?
C6 C1 C2 C8 173.6(5) . . . . ?
C7 O3 C6 C1 -179.8(6) . . . . ?
C7 O3 C6 C5 -0.2(9) . . . . ?
C8 N2 C9 C10 -143.6(5) . . . . ?
C8 C2 C3 C4 -175.1(6) . . . . ?
C9 N2 C8 C2 -176.0(5) . . . . ?
C10 N1 C11 C12 -172.1(6) . . . . ?
C11 N1 C10 C9 -138.4(6) . . . . ?
C11 C12 C13 C14 -168.3(7) . . . . ?
C11 C12 C17 O2 -11.9(9) . . . . ?
C11 C12 C17 C16 166.2(5) . . . . ?
C12 C13 C14 C15 0.5(12) . . . . ?
C13 C12 C17 O2 178.9(6) . . . . ?
C13 C12 C17 C16 -3.0(8) . . . . ?
C13 C14 C15 C16 -0.9(12) . . . . ?
C14 C15 C16 O4 178.4(7) . . . . ?
C14 C15 C16 C17 -0.7(10) . . . . ?
C15 C16 C17 O2 -179.1(5) . . . . ?
C15 C16 C17 C12 2.6(8) . . . . ?
C17 C12 C13 C14 1.5(11) . . . . ?
C18 O4 C16 C15 -9.0(9) . . . . ?
C18 O4 C16 C17 170.1(5) . . . . ?
C32 C33 C34 C35 1.5(8) . . . . ?
C32 C37 C38 N10 -9.2(9) . . . . ?
C33 C32 C37 C36 0.1(7) . . . . ?
C33 C32 C37 C38 -177.8(5) . . . . ?
C33 C34 C35 C36 -0.5(10) . . . . ?
C34 C35 C36 C37 -0.7(10) . . . . ?
C35 C36 C37 C32 0.8(9) . . . . ?
C35 C36 C37 C38 178.9(6) . . . . ?
C36 C37 C38 N10 172.8(5) . . . . ?
C37 C32 C33 O10 -179.8(4) . . . . ?
C37 C32 C33 C34 -1.3(7) . . . . ?
C38 N10 C39 C40 144.7(5) . . . . ?
C39 N10 C38 C37 173.6(5) . . . . ?
C40 N9 C41 C42 177.9(5) . . . . ?
C41 N9 C40 C39 136.9(5) . . . . ?
C41 C42 C43 C44 175.4(5) . . . . ?
C41 C42 C47 O9 3.4(9) . . . . ?
C41 C42 C47 C46 -173.3(5) . . . . ?
C42 C43 C44 C45 -0.9(10) . . . . ?
C43 C42 C47 O9 178.6(5) . . . . ?
C43 C42 C47 C46 1.8(8) . . . . ?
C43 C44 C45 C46 0.1(10) . . . . ?
C44 C45 C46 O11 -178.3(6) . . . . ?
C44 C45 C46 C47 1.7(10) . . . . ?
C45 C46 C47 O9 -179.7(5) . . . . ?
C45 C46 C47 C42 -2.6(8) . . . . ?
C47 C42 C43 C44 -0.1(9) . . . . ?
C48 O11 C46 C45 -2.7(9) . . . . ?
C48 O11 C46 C47 177.4(5) . . . . ?
C49 O10 C33 C32 -178.6(5) . . . . ?
C49 O10 C33 C34 3.0(8) . . . . ?
C51 N13 C50 O13 177.6(6) . . . . ?
C52 N13 C50 O13 -2.4(10) . . . . ?
C54 N12 C53 O12 -177.6(8) . . . . ?
C55 N12 C53 O12 -2.3(11) . . . . ?
C23 N7 C22X O6 -2(5) . . . . ?
C24 N7 C22X O6 178(3) . . . . ?
C26X N8X C25X O5 -20(4) . . . . ?
C27X N8X C25X O5 179(2) . . . . ?
C29X N6X C28X O7X 12(8) . . . . ?
C30X N6X C28X O7X -168(4) . . . . ?
C23X N7B C22 O6X 178.0(10) . . . . ?
C24X N7B C22 O6X -12.9(18) . . . . ?
C26 N8 C25 O5X 177.2(10) . . . . ?
C27 N8 C25 O5X -9.0(18) . . . . ?
C29 N6 C28 O7 -179(12) . . . . ?
C30 N6 C28 O7 30(17) . . . . ?
C60 N15 C59 O14 -9.8(15) . . . . ?
C61 N15 C59 O14 173.1(10) . . . . ?
C57 N14 C56 O15 -2.4(13) . . . . ?
C58 N14 C56 O15 177.0(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.686
_oxdiff_exptl_absorpt_empirical_full_min 0.619
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_crystal2
_database_code_depnum_ccdc_archive 'CCDC 1907935'
loop_
_audit_author_name
_audit_author_address
'Augustin Madalan'
;University of Bucharest
Romania
;
_audit_update_record             
;
2019-06-03 deposited with the CCDC.	2019-06-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H55 As N4 O12.50 Ru'
_chemical_formula_weight         1015.91

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'
As As 0.0499 2.0058 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.6118(6)
_cell_length_b                   21.7897(12)
_cell_length_c                   22.9503(17)
_cell_angle_alpha                90
_cell_angle_beta                 97.831(5)
_cell_angle_gamma                90
_cell_volume                     4761.8(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    28774
_cell_measurement_theta_min      2.1
_cell_measurement_theta_max      27.4

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_F_000             2096
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    1.082
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6905
_exptl_absorpt_correction_T_max  0.8701
_exptl_absorpt_process_details   
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'STOE-IPDS II'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27689
_diffrn_reflns_av_unetI/netI     0.1397
_diffrn_reflns_av_R_equivalents  0.1149
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.334
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measured_fraction_theta_full 0.925
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_Laue_measured_fraction_full 0.925
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_point_group_measured_fraction_full 0.925
_reflns_number_total             7978
_reflns_number_gt                3830
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       X-Area
_computing_cell_refinement       X-Area
_computing_data_reduction        X-Area
_computing_structure_solution    'SIR-92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0986P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0028(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7978
_refine_ls_number_parameters     610
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1235
_refine_ls_R_factor_gt           0.0539
_refine_ls_wR_factor_ref         0.1616
_refine_ls_wR_factor_gt          0.1263
_refine_ls_goodness_of_fit_ref   0.739
_refine_ls_restrained_S_all      0.739
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Ru1 Ru 0.71472(5) 0.20697(3) 0.80332(3) 0.04535(19) Uani 1 1 d . . . . .
O1 O 0.6015(5) 0.3660(3) 0.6784(3) 0.0597(14) Uani 1 1 d . . . . .
O2 O 0.6594(4) 0.2875(3) 0.7626(2) 0.0511(12) Uani 1 1 d . . . . .
O3 O 0.8784(4) 0.1922(2) 0.7596(2) 0.0489(12) Uani 1 1 d . . . . .
O4 O 1.0857(5) 0.1999(3) 0.7009(3) 0.0546(13) Uani 1 1 d . . . . .
N1 N 0.5514(6) 0.2109(3) 0.8473(3) 0.0507(15) Uani 1 1 d . . . . .
N2 N 0.7565(6) 0.1315(3) 0.8501(3) 0.0533(16) Uani 1 1 d . . . . .
N3 N 0.5243(6) 0.1382(3) 0.6965(3) 0.0575(18) Uani 1 1 d . . . . .
N4 N 0.9231(7) 0.2696(3) 0.9089(3) 0.0632(18) Uani 1 1 d . . . . .
C1 C 0.5904(7) 0.1627(4) 0.7364(4) 0.0501(19) Uani 1 1 d . . . . .
C2 C 0.8443(7) 0.2490(4) 0.8685(4) 0.0531(19) Uani 1 1 d . . . . .
C3 C 0.5730(10) 0.4087(5) 0.6306(4) 0.075(3) Uani 1 1 d . . . . .
H3A H 0.5021 0.3921 0.6014 0.112 Uiso 1 1 calc R U . . .
H3B H 0.6573 0.4159 0.6135 0.112 Uiso 1 1 calc R U . . .
H3C H 0.5405 0.4467 0.6450 0.112 Uiso 1 1 calc R U . . .
C4 C 0.4912(8) 0.3484(4) 0.7067(4) 0.053(2) Uani 1 1 d . . . . .
C5 C 0.3543(8) 0.3700(4) 0.6930(4) 0.064(2) Uani 1 1 d . . . . .
H5 H 0.3321 0.3976 0.6622 0.077 Uiso 1 1 calc R U . . .
C6 C 0.2505(9) 0.3503(5) 0.7256(5) 0.068(3) Uani 1 1 d . . . . .
H6 H 0.1592 0.3648 0.7164 0.082 Uiso 1 1 calc R U . . .
C7 C 0.2810(8) 0.3102(4) 0.7706(4) 0.061(2) Uani 1 1 d . . . . .
H7 H 0.2108 0.2983 0.7924 0.073 Uiso 1 1 calc R U . . .
C8 C 0.4189(7) 0.2861(4) 0.7850(4) 0.0515(18) Uani 1 1 d . . . . .
C9 C 0.5269(7) 0.3060(4) 0.7524(3) 0.0489(18) Uani 1 1 d . . . . .
C10 C 0.4392(8) 0.2442(4) 0.8330(4) 0.056(2) Uani 1 1 d . . . . .
H10 H 0.3670 0.2404 0.8560 0.067 Uiso 1 1 calc R U . . .
C11 C 0.5671(8) 0.1702(4) 0.8988(4) 0.061(2) Uani 1 1 d . . . . .
H11A H 0.4757 0.1606 0.9099 0.073 Uiso 1 1 calc R U . . .
H11B H 0.6231 0.1900 0.9318 0.073 Uiso 1 1 calc R U . . .
C12 C 0.6397(8) 0.1113(4) 0.8821(4) 0.060(2) Uani 1 1 d . . . . .
H12A H 0.6760 0.0883 0.9171 0.072 Uiso 1 1 calc R U . . .
H12B H 0.5743 0.0855 0.8572 0.072 Uiso 1 1 calc R U . . .
C13 C 0.8763(8) 0.1012(4) 0.8579(4) 0.0550(19) Uani 1 1 d . . . . .
H13 H 0.8856 0.0687 0.8843 0.066 Uiso 1 1 calc R U . . .
C14 C 0.9937(7) 0.1161(4) 0.8275(4) 0.0500(18) Uani 1 1 d . . . . .
C15 C 1.1166(7) 0.0795(4) 0.8434(4) 0.0533(19) Uani 1 1 d . . . . .
H15 H 1.1204 0.0515 0.8742 0.064 Uiso 1 1 calc R U . . .
C16 C 1.2294(8) 0.0863(4) 0.8128(4) 0.063(2) Uani 1 1 d . . . . .
H16 H 1.3107 0.0638 0.8243 0.075 Uiso 1 1 calc R U . . .
C17 C 1.2243(7) 0.1263(4) 0.7646(4) 0.059(2) Uani 1 1 d . . . . .
H17 H 1.3014 0.1296 0.7443 0.071 Uiso 1 1 calc R U . . .
C18 C 0.9862(7) 0.1571(4) 0.7794(3) 0.0468(17) Uani 1 1 d . . . . .
C19 C 1.1933(8) 0.2022(4) 0.6636(4) 0.061(2) Uani 1 1 d . . . . .
H19A H 1.2803 0.2143 0.6863 0.092 Uiso 1 1 calc R U . . .
H19B H 1.1679 0.2315 0.6328 0.092 Uiso 1 1 calc R U . . .
H19C H 1.2038 0.1624 0.6468 0.092 Uiso 1 1 calc R U . . .
C47 C 1.1048(7) 0.1612(4) 0.7472(4) 0.0482(18) Uani 1 1 d . . . . .
As1 As 1.27538(7) 0.46054(4) 0.89645(3) 0.0426(2) Uani 1 1 d . . . . .
C20 C 1.4209(7) 0.5019(4) 0.8631(3) 0.0451(17) Uani 1 1 d . . . . .
C21 C 1.4682(7) 0.4761(4) 0.8150(4) 0.054(2) Uani 1 1 d . . . . .
H21 H 1.4268 0.4406 0.7982 0.065 Uiso 1 1 calc R U . . .
C22 C 1.5789(8) 0.5037(4) 0.7918(4) 0.061(2) Uani 1 1 d . . . . .
H22 H 1.6113 0.4866 0.7590 0.074 Uiso 1 1 calc R U . . .
C23 C 1.6419(7) 0.5568(4) 0.8170(4) 0.054(2) Uani 1 1 d . . . . .
H23 H 1.7176 0.5744 0.8020 0.065 Uiso 1 1 calc R U . . .
C24 C 1.5912(7) 0.5827(4) 0.8642(4) 0.059(2) Uani 1 1 d . . . . .
H24 H 1.6308 0.6189 0.8804 0.071 Uiso 1 1 calc R U . . .
C25 C 1.4802(7) 0.5553(4) 0.8884(3) 0.0497(18) Uani 1 1 d . . . . .
H25 H 1.4469 0.5726 0.9209 0.060 Uiso 1 1 calc R U . . .
C26 C 1.2076(6) 0.5125(4) 0.9528(3) 0.0463(17) Uani 1 1 d . . . . .
C27 C 1.1342(7) 0.5653(4) 0.9333(4) 0.056(2) Uani 1 1 d . . . . .
H27 H 1.1142 0.5734 0.8933 0.067 Uiso 1 1 calc R U . . .
C28 C 1.0909(8) 0.6058(4) 0.9739(4) 0.057(2) Uani 1 1 d . . . . .
H28 H 1.0447 0.6418 0.9612 0.069 Uiso 1 1 calc R U . . .
C29 C 1.1165(7) 0.5925(4) 1.0323(4) 0.057(2) Uani 1 1 d . . . . .
H29 H 1.0868 0.6196 1.0594 0.068 Uiso 1 1 calc R U . . .
C30 C 1.1863(7) 0.5389(4) 1.0522(4) 0.057(2) Uani 1 1 d . . . . .
H30 H 1.2017 0.5298 1.0921 0.069 Uiso 1 1 calc R U . . .
C31 C 1.2326(7) 0.4993(4) 1.0120(4) 0.0534(19) Uani 1 1 d . . . . .
H31 H 1.2806 0.4637 1.0248 0.064 Uiso 1 1 calc R U . . .
C32 C 1.3531(7) 0.3886(4) 0.9348(3) 0.0468(17) Uani 1 1 d . . . . .
C33 C 1.4919(7) 0.3732(4) 0.9333(4) 0.0543(19) Uani 1 1 d . . . . .
H33 H 1.5462 0.3966 0.9111 0.065 Uiso 1 1 calc R U . . .
C34 C 1.5510(8) 0.3231(4) 0.9648(4) 0.061(2) Uani 1 1 d . . . . .
H34 H 1.6454 0.3137 0.9646 0.073 Uiso 1 1 calc R U . . .
C35 C 1.4702(9) 0.2876(5) 0.9960(4) 0.068(2) Uani 1 1 d . . . . .
H35 H 1.5099 0.2539 1.0168 0.082 Uiso 1 1 calc R U . . .
C36 C 1.3308(9) 0.3010(4) 0.9969(4) 0.068(2) Uani 1 1 d . . . . .
H36 H 1.2764 0.2761 1.0177 0.081 Uiso 1 1 calc R U . . .
C37 C 1.2718(8) 0.3514(4) 0.9670(4) 0.060(2) Uani 1 1 d . . . . .
H37 H 1.1779 0.3609 0.9681 0.072 Uiso 1 1 calc R U . . .
C38 C 1.1268(6) 0.4439(3) 0.8362(3) 0.0420(16) Uani 1 1 d . . . . .
C39 C 1.0439(7) 0.3918(4) 0.8368(3) 0.0494(18) Uani 1 1 d . . . . .
H39 H 1.0643 0.3628 0.8664 0.059 Uiso 1 1 calc R U . . .
C40 C 0.9301(7) 0.3828(4) 0.7929(4) 0.057(2) Uani 1 1 d . . . . .
H40 H 0.8757 0.3475 0.7930 0.069 Uiso 1 1 calc R U . . .
C41 C 0.8984(7) 0.4259(4) 0.7496(4) 0.062(2) Uani 1 1 d . . . . .
H41 H 0.8219 0.4201 0.7207 0.074 Uiso 1 1 calc R U . . .
C42 C 0.9799(9) 0.4779(5) 0.7488(5) 0.075(3) Uani 1 1 d . . . . .
H42 H 0.9584 0.5067 0.7191 0.089 Uiso 1 1 calc R U . . .
C43 C 1.0949(8) 0.4878(4) 0.7925(4) 0.061(2) Uani 1 1 d . . . . .
H43 H 1.1488 0.5232 0.7922 0.073 Uiso 1 1 calc R U . . .
O81W O 1.166(2) 0.1282(14) 1.0013(10) 0.181(11) Uani 0.56 1 d . . P A 1
H81A H 1.1224 0.0964 0.9870 0.271 Uiso 0.56 1 d R U P A 1
H81B H 1.1769 0.1498 0.9714 0.271 Uiso 0.56 1 d R U P A 1
O51W O 0.7115(14) 0.1386(9) 1.0392(6) 0.180(7) Uani 0.8 1 d . . P B 1
H51A H 0.7863 0.1556 1.0557 0.270 Uiso 0.8 1 d R U P B 1
H51B H 0.7292 0.1004 1.0414 0.270 Uiso 0.8 1 d R U P B 1
O6W O 0.9725(19) 0.4781(7) 0.5869(7) 0.135(6) Uani 0.6 1 d . . P C 1
H6WA H 0.9604 0.4405 0.5777 0.202 Uiso 0.6 1 d R U P C 1
H6WB H 0.9373 0.4976 0.5564 0.202 Uiso 0.6 1 d R U P C 1
O1W O 0.8364(6) 0.2805(3) 0.6680(3) 0.0670(16) Uani 1 1 d G . . . .
H1WA H 0.7779 0.2948 0.6891 0.100 Uiso 1 1 d G U . . .
H1WB H 0.8779 0.2496 0.6851 0.100 Uiso 1 1 d G U . . .
O82W O 1.269(3) 0.1367(13) 0.9925(10) 0.112(7) Uani 0.44 1 d G . P D 2
H82A H 1.2721 0.1178 0.9603 0.168 Uiso 0.44 1 d G U P D 2
H82B H 1.3037 0.1718 0.9871 0.168 Uiso 0.44 1 d G U P D 2
O2W O 0.6094(7) 0.2181(4) 0.6023(3) 0.091(2) Uani 1 1 d . . . . .
H2WA H 0.5549 0.2035 0.6250 0.137 Uiso 1 1 d R U . . .
H2WB H 0.6844 0.2268 0.6250 0.137 Uiso 1 1 d R U . . .
O3W O 0.9480(18) 0.3504(6) 0.5861(6) 0.156(5) Uani 1 1 d G . . E 1
H3WA H 0.9425 0.3300 0.6174 0.234 Uiso 1 1 d G U . E 1
H3WB H 0.8855 0.3780 0.5858 0.234 Uiso 1 1 d G U . E 1
O4W O 0.9621(17) 0.2107(6) 1.0203(6) 0.224(9) Uani 1 1 d . . . . .
H4WA H 0.9949 0.2462 1.0153 0.336 Uiso 1 1 d R U . . .
H4WB H 0.9945 0.1854 0.9973 0.336 Uiso 1 1 d R U . . .
O9W O 1.189(2) 0.2030(13) 0.9098(10) 0.127(9) Uani 0.4 1 d . . P . .
H9WA H 1.2594 0.2170 0.8951 0.191 Uiso 0.4 1 d R U P . .
H9WB H 1.1231 0.2281 0.8985 0.191 Uiso 0.4 1 d R U P . .
O71W O 0.729(2) 0.0082(13) 1.0182(14) 0.226(18) Uani 0.5 1 d . . P . .
H71A H 0.7093 -0.0117 1.0479 0.338 Uiso 0.5 1 d R U P . .
H71B H 0.8117 -0.0027 1.0144 0.338 Uiso 0.5 1 d R U P . .
O10W O 1.019(12) 0.007(4) 0.988(3) 0.22(2) Uani 0.5 1 d . . P . .
O72W O 0.605(3) 0.0747(15) 1.0529(14) 0.090(8) Uiso 0.25 1 d . . P F 3
O73W O 0.393(2) 0.0548(13) 0.9526(12) 0.074(7) Uiso 0.25 1 d . . P . .
O52W O 0.833(2) 0.1041(12) 1.0004(12) 0.050(6) Uiso 0.2 1 d . . P G 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N2 1.974(7) . ?
Ru1 N1 1.981(6) . ?
Ru1 O3 2.003(5) . ?
Ru1 O2 2.024(6) . ?
Ru1 C2 2.030(9) . ?
Ru1 C1 2.053(9) . ?
O1 C4 1.372(10) . ?
O1 C3 1.436(10) . ?
O2 C9 1.325(8) . ?
O3 C18 1.318(9) . ?
O4 C47 1.349(10) . ?
O4 C19 1.430(9) . ?
N1 C10 1.305(10) . ?
N1 C11 1.467(11) . ?
N2 C13 1.318(10) . ?
N2 C12 1.491(10) . ?
N3 C1 1.171(10) . ?
N4 C2 1.201(11) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 C5 1.393(10) . ?
C4 C9 1.405(12) . ?
C5 C6 1.394(14) . ?
C5 H5 0.9300 . ?
C6 C7 1.353(14) . ?
C6 H6 0.9300 . ?
C7 C8 1.422(10) . ?
C7 H7 0.9300 . ?
C8 C10 1.424(12) . ?
C8 C9 1.427(11) . ?
C10 H10 0.9300 . ?
C11 C12 1.534(11) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.441(11) . ?
C13 H13 0.9300 . ?
C14 C18 1.415(11) . ?
C14 C15 1.431(10) . ?
C15 C16 1.378(12) . ?
C15 H15 0.9300 . ?
C16 C17 1.404(13) . ?
C16 H16 0.9300 . ?
C17 C47 1.389(10) . ?
C17 H17 0.9300 . ?
C18 C47 1.444(11) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
As1 C38 1.882(7) . ?
As1 C26 1.901(8) . ?
As1 C32 1.901(8) . ?
As1 C20 1.910(7) . ?
C20 C21 1.370(11) . ?
C20 C25 1.388(11) . ?
C21 C22 1.391(11) . ?
C21 H21 0.9300 . ?
C22 C23 1.395(12) . ?
C22 H22 0.9300 . ?
C23 C24 1.368(12) . ?
C23 H23 0.9300 . ?
C24 C25 1.402(11) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C31 1.376(11) . ?
C26 C27 1.391(11) . ?
C27 C28 1.387(12) . ?
C27 H27 0.9300 . ?
C28 C29 1.361(11) . ?
C28 H28 0.9300 . ?
C29 C30 1.392(12) . ?
C29 H29 0.9300 . ?
C30 C31 1.380(12) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C33 1.380(10) . ?
C32 C37 1.403(11) . ?
C33 C34 1.388(12) . ?
C33 H33 0.9300 . ?
C34 C35 1.366(13) . ?
C34 H34 0.9300 . ?
C35 C36 1.374(11) . ?
C35 H35 0.9300 . ?
C36 C37 1.376(11) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 C43 1.390(11) . ?
C38 C39 1.390(10) . ?
C39 C40 1.396(11) . ?
C39 H39 0.9300 . ?
C40 C41 1.372(13) . ?
C40 H40 0.9300 . ?
C41 C42 1.378(13) . ?
C41 H41 0.9300 . ?
C42 C43 1.404(12) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
O81W H81A 0.8503 . ?
O81W H81B 0.8499 . ?
O51W H51A 0.8497 . ?
O51W H51B 0.8494 . ?
O6W H6WA 0.8495 . ?
O6W H6WB 0.8494 . ?
O1W H1WA 0.8503 . ?
O1W H1WB 0.8498 . ?
O82W H82A 0.8495 . ?
O82W H82B 0.8505 . ?
O2W H2WA 0.8500 . ?
O2W H2WB 0.8506 . ?
O3W H3WA 0.8508 . ?
O3W H3WB 0.8497 . ?
O4W H4WA 0.8500 . ?
O4W H4WB 0.8497 . ?
O9W H9WA 0.8500 . ?
O9W H9WB 0.8500 . ?
O71W H71A 0.8501 . ?
O71W H71B 0.8500 . ?
O10W O10W 0.75(10) 3_757 ?

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
_geom_angle_publ_flag
N2 Ru1 N1 82.8(3) . . ?
N2 Ru1 O3 91.3(2) . . ?
N1 Ru1 O3 173.2(3) . . ?
N2 Ru1 O2 173.5(2) . . ?
N1 Ru1 O2 91.2(2) . . ?
O3 Ru1 O2 94.7(2) . . ?
N2 Ru1 C2 85.2(3) . . ?
N1 Ru1 C2 93.1(3) . . ?
O3 Ru1 C2 89.8(3) . . ?
O2 Ru1 C2 92.6(3) . . ?
N2 Ru1 C1 94.0(3) . . ?
N1 Ru1 C1 88.9(3) . . ?
O3 Ru1 C1 88.1(2) . . ?
O2 Ru1 C1 88.4(3) . . ?
C2 Ru1 C1 177.8(3) . . ?
C4 O1 C3 117.6(6) . . ?
C9 O2 Ru1 122.1(5) . . ?
C18 O3 Ru1 123.7(5) . . ?
C47 O4 C19 117.5(6) . . ?
C10 N1 C11 122.0(7) . . ?
C10 N1 Ru1 125.5(6) . . ?
C11 N1 Ru1 112.5(5) . . ?
C13 N2 C12 119.2(7) . . ?
C13 N2 Ru1 126.9(6) . . ?
C12 N2 Ru1 113.8(5) . . ?
N3 C1 Ru1 176.7(6) . . ?
N4 C2 Ru1 175.0(7) . . ?
O1 C3 H3A 109.5 . . ?
O1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
O1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O1 C4 C5 124.4(8) . . ?
O1 C4 C9 114.3(6) . . ?
C5 C4 C9 121.2(8) . . ?
C4 C5 C6 119.8(9) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C7 C6 C5 120.8(8) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C6 C7 C8 120.9(8) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 H7 119.6 . . ?
C7 C8 C10 116.2(7) . . ?
C7 C8 C9 119.3(8) . . ?
C10 C8 C9 124.5(7) . . ?
O2 C9 C4 117.6(7) . . ?
O2 C9 C8 124.5(7) . . ?
C4 C9 C8 118.0(7) . . ?
N1 C10 C8 125.0(7) . . ?
N1 C10 H10 117.5 . . ?
C8 C10 H10 117.5 . . ?
N1 C11 C12 107.8(7) . . ?
N1 C11 H11A 110.1 . . ?
C12 C11 H11A 110.1 . . ?
N1 C11 H11B 110.1 . . ?
C12 C11 H11B 110.1 . . ?
H11A C11 H11B 108.5 . . ?
N2 C12 C11 105.9(7) . . ?
N2 C12 H12A 110.6 . . ?
C11 C12 H12A 110.6 . . ?
N2 C12 H12B 110.6 . . ?
C11 C12 H12B 110.6 . . ?
H12A C12 H12B 108.7 . . ?
N2 C13 C14 123.2(8) . . ?
N2 C13 H13 118.4 . . ?
C14 C13 H13 118.4 . . ?
C18 C14 C15 120.2(7) . . ?
C18 C14 C13 124.0(7) . . ?
C15 C14 C13 115.1(8) . . ?
C16 C15 C14 119.3(8) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C15 C16 C17 121.5(8) . . ?
C15 C16 H16 119.2 . . ?
C17 C16 H16 119.2 . . ?
C47 C17 C16 120.3(7) . . ?
C47 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
O3 C18 C14 126.1(6) . . ?
O3 C18 C47 115.3(7) . . ?
C14 C18 C47 118.6(7) . . ?
O4 C19 H19A 109.5 . . ?
O4 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O4 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O4 C47 C17 125.9(7) . . ?
O4 C47 C18 114.1(6) . . ?
C17 C47 C18 119.9(8) . . ?
C38 As1 C26 108.6(3) . . ?
C38 As1 C32 113.1(3) . . ?
C26 As1 C32 109.1(3) . . ?
C38 As1 C20 108.7(3) . . ?
C26 As1 C20 109.2(3) . . ?
C32 As1 C20 108.2(3) . . ?
C21 C20 C25 121.3(7) . . ?
C21 C20 As1 118.1(6) . . ?
C25 C20 As1 120.6(6) . . ?
C20 C21 C22 119.1(8) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
C21 C22 C23 120.8(8) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C24 C23 C22 119.3(7) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C23 C24 C25 120.7(8) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C20 C25 C24 118.9(8) . . ?
C20 C25 H25 120.6 . . ?
C24 C25 H25 120.6 . . ?
C31 C26 C27 120.2(7) . . ?
C31 C26 As1 121.1(6) . . ?
C27 C26 As1 118.6(6) . . ?
C28 C27 C26 119.6(8) . . ?
C28 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
C29 C28 C27 119.7(8) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C28 C29 C30 121.0(8) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
C31 C30 C29 119.4(8) . . ?
C31 C30 H30 120.3 . . ?
C29 C30 H30 120.3 . . ?
C26 C31 C30 120.0(8) . . ?
C26 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C33 C32 C37 118.9(7) . . ?
C33 C32 As1 120.6(6) . . ?
C37 C32 As1 120.5(5) . . ?
C32 C33 C34 120.4(8) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C35 C34 C33 119.8(7) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C34 C35 C36 120.9(8) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 H35 119.6 . . ?
C35 C36 C37 119.9(8) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C36 C37 C32 120.1(7) . . ?
C36 C37 H37 120.0 . . ?
C32 C37 H37 120.0 . . ?
C43 C38 C39 120.0(7) . . ?
C43 C38 As1 117.9(6) . . ?
C39 C38 As1 121.9(6) . . ?
C38 C39 C40 120.1(7) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 H39 119.9 . . ?
C41 C40 C39 120.0(8) . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C40 C41 C42 120.2(8) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 H41 119.9 . . ?
C41 C42 C43 120.7(9) . . ?
C41 C42 H42 119.6 . . ?
C43 C42 H42 119.6 . . ?
C38 C43 C42 119.0(8) . . ?
C38 C43 H43 120.5 . . ?
C42 C43 H43 120.5 . . ?
H81A O81W H81B 104.5 . . ?
H51A O51W H51B 104.5 . . ?
H6WA O6W H6WB 104.6 . . ?
H1WA O1W H1WB 109.4 . . ?
H82A O82W H82B 104.5 . . ?
H2WA O2W H2WB 104.5 . . ?
H3WA O3W H3WB 104.5 . . ?
H4WA O4W H4WB 109.5 . . ?
H9WA O9W H9WB 104.5 . . ?
H71A O71W H71B 104.5 . . ?

_refine_diff_density_max         0.456
_refine_diff_density_min         -0.764
_refine_diff_density_rms         0.092

_shelxl_version_number           2013-4

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_crystal7_ru133
_database_code_depnum_ccdc_archive 'CCDC 1907938'
loop_
_audit_author_name
_audit_author_address
'Augustin Madalan'
;University of Bucharest
Romania
;
_audit_update_record             
;
2019-06-03 deposited with the CCDC.	2019-06-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C122 H170 Cl2 N30 Ni3 O38 Ru4'
_chemical_formula_weight         3316.18

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/a'
_space_group_name_Hall           '-P 2yab'

_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+1/2, -z'
'-x, -y, -z'
'x-1/2, -y-1/2, z'

_cell_length_a                   13.4193(6)
_cell_length_b                   41.433(2)
_cell_length_c                   14.2634(7)
_cell_angle_alpha                90
_cell_angle_beta                 111.803(3)
_cell_angle_gamma                90
_cell_volume                     7363.2(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    15457
_cell_measurement_theta_min      1.70
_cell_measurement_theta_max      28.25

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_F_000             3420
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.895
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9713
_exptl_absorpt_correction_T_max  0.9974
_exptl_absorpt_process_details   
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_special_details           ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'STOE-IPDS II'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            51247
_diffrn_reflns_av_unetI/netI     0.2136
_diffrn_reflns_av_R_equivalents  0.1797
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.707
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measured_fraction_theta_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_point_group_measured_fraction_full 0.963
_reflns_number_total             13969
_reflns_number_gt                5587
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       X-Area
_computing_cell_refinement       X-Area
_computing_data_reduction        X-Area
_computing_structure_solution    'SIR-92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0405P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13969
_refine_ls_number_parameters     921
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.1896
_refine_ls_R_factor_gt           0.0648
_refine_ls_wR_factor_ref         0.1470
_refine_ls_wR_factor_gt          0.1065
_refine_ls_goodness_of_fit_ref   0.884
_refine_ls_restrained_S_all      0.885
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.3494(10) 0.8373(3) -0.2700(10) 0.098(5) Uani 1 1 d . . . . .
H1A H 0.3956 0.8546 -0.2301 0.148 Uiso 1 1 calc R U . . .
H1B H 0.2841 0.8467 -0.3198 0.148 Uiso 1 1 calc R U . . .
H1C H 0.3879 0.8251 -0.3049 0.148 Uiso 1 1 calc R U . . .
C2 C 0.2565(8) 0.7903(3) -0.2473(8) 0.052(3) Uani 1 1 d . . . . .
C3 C 0.2297(10) 0.7816(4) -0.3457(9) 0.078(4) Uani 1 1 d . . . . .
H3 H 0.2580 0.7929 -0.3881 0.093 Uiso 1 1 calc R U . . .
C4 C 0.1586(11) 0.7552(4) -0.3834(9) 0.093(5) Uani 1 1 d . . . . .
H4 H 0.1402 0.7487 -0.4516 0.112 Uiso 1 1 calc R U . . .
C5 C 0.1166(10) 0.7392(4) -0.3242(8) 0.086(4) Uani 1 1 d . . . . .
H5 H 0.0689 0.7217 -0.3514 0.104 Uiso 1 1 calc R U . . .
C6 C 0.1428(8) 0.7482(3) -0.2223(7) 0.052(3) Uani 1 1 d . . . . .
C7 C 0.2185(7) 0.7738(3) -0.1805(7) 0.047(3) Uani 1 1 d . . . . .
C8 C 0.0828(8) 0.7342(3) -0.1691(9) 0.068(3) Uani 1 1 d . . . . .
H8 H 0.0273 0.7197 -0.2062 0.082 Uiso 1 1 calc R U . . .
C9 C 0.0176(8) 0.7252(3) -0.0350(10) 0.076(4) Uani 1 1 d . . . . .
H9A H -0.0344 0.7420 -0.0337 0.091 Uiso 1 1 calc R U . . .
H9B H -0.0226 0.7071 -0.0775 0.091 Uiso 1 1 calc R U . . .
C10 C 0.0799(9) 0.7137(3) 0.0691(9) 0.065(3) Uani 1 1 d . . . . .
H10A H 0.0319 0.7108 0.1070 0.078 Uiso 1 1 calc R U . . .
H10B H 0.1145 0.6928 0.0670 0.078 Uiso 1 1 calc R U . . .
C11 C 0.1887(9) 0.7446(3) 0.2137(9) 0.061(3) Uani 1 1 d . . . . .
H11 H 0.1486 0.7342 0.2477 0.074 Uiso 1 1 calc R U . . .
C12 C 0.2721(8) 0.7652(3) 0.2712(7) 0.055(3) Uani 1 1 d . . . . .
C13 C 0.2851(11) 0.7691(3) 0.3763(9) 0.075(4) Uani 1 1 d . . . . .
H13 H 0.2354 0.7593 0.4006 0.090 Uiso 1 1 calc R U . . .
C14 C 0.3656(12) 0.7862(4) 0.4379(10) 0.091(5) Uani 1 1 d . . . . .
H14 H 0.3730 0.7883 0.5065 0.110 Uiso 1 1 calc R U . . .
C15 C 0.4394(10) 0.8011(3) 0.4064(7) 0.078(4) Uani 1 1 d . . . . .
H15 H 0.4958 0.8135 0.4523 0.093 Uiso 1 1 calc R U . . .
C16 C 0.4304(8) 0.7976(3) 0.3064(8) 0.063(3) Uani 1 1 d . . . . .
C17 C 0.3455(7) 0.7797(3) 0.2360(7) 0.044(2) Uani 1 1 d . . . . .
C18 C 0.5876(9) 0.8290(4) 0.3344(11) 0.131(8) Uani 1 1 d . . . . .
H18A H 0.6315 0.8373 0.2981 0.196 Uiso 1 1 calc R U . . .
H18B H 0.6314 0.8149 0.3895 0.196 Uiso 1 1 calc R U . . .
H18C H 0.5601 0.8470 0.3621 0.196 Uiso 1 1 calc R U . . .
C19 C -0.0041(10) 0.9815(3) -0.3606(8) 0.087(4) Uani 1 1 d . . . . .
H19A H -0.0047 1.0048 -0.3499 0.131 Uiso 1 1 calc R U . . .
H19B H -0.0777 0.9732 -0.3840 0.131 Uiso 1 1 calc R U . . .
H19C H 0.0270 0.9770 -0.4115 0.131 Uiso 1 1 calc R U . . .
C20 C 0.0678(7) 0.9332(3) -0.2699(7) 0.056(3) Uani 1 1 d . . . . .
C21 C 0.0252(8) 0.9147(3) -0.3549(8) 0.064(3) Uani 1 1 d . . . . .
H21 H -0.0156 0.9246 -0.4175 0.076 Uiso 1 1 calc R U . . .
C22 C 0.0407(9) 0.8817(4) -0.3507(9) 0.072(4) Uani 1 1 d . . . . .
H22 H 0.0091 0.8691 -0.4100 0.087 Uiso 1 1 calc R U . . .
C23 C 0.1012(9) 0.8672(3) -0.2618(9) 0.066(3) Uani 1 1 d . . . . .
H23 H 0.1118 0.8445 -0.2601 0.079 Uiso 1 1 calc R U . . .
C24 C 0.1489(7) 0.8857(3) -0.1712(7) 0.048(3) Uani 1 1 d . . . . .
C25 C 0.1309(6) 0.9196(3) -0.1738(7) 0.042(2) Uani 1 1 d . . . . .
C26 C 0.2181(7) 0.8680(3) -0.0833(7) 0.047(2) Uani 1 1 d . . . . .
H26 H 0.2313 0.8459 -0.0919 0.057 Uiso 1 1 calc R U . . .
C27 C 0.3357(7) 0.8610(2) 0.0893(7) 0.046(2) Uani 1 1 d . . . . .
H27A H 0.4113 0.8664 0.1013 0.055 Uiso 1 1 calc R U . . .
H27B H 0.3247 0.8377 0.0736 0.055 Uiso 1 1 calc R U . . .
C28 C 0.3103(8) 0.8690(3) 0.1819(7) 0.050(3) Uani 1 1 d . . . . .
H28A H 0.2432 0.8581 0.1780 0.060 Uiso 1 1 calc R U . . .
H28B H 0.3692 0.8616 0.2438 0.060 Uiso 1 1 calc R U . . .
C29 C 0.3290(7) 0.9194(3) 0.2701(8) 0.050(3) Uani 1 1 d . . . . .
H29 H 0.3660 0.9073 0.3293 0.060 Uiso 1 1 calc R U . . .
C30 C 0.3120(8) 0.9529(3) 0.2823(7) 0.050(3) Uani 1 1 d . . . . .
C31 C 0.3616(9) 0.9658(3) 0.3798(8) 0.062(3) Uani 1 1 d . . . . .
H31 H 0.4060 0.9522 0.4324 0.075 Uiso 1 1 calc R U . . .
C32 C 0.3482(10) 0.9968(3) 0.4011(8) 0.070(3) Uani 1 1 d . . . . .
H32 H 0.3805 1.0045 0.4683 0.084 Uiso 1 1 calc R U . . .
C33 C 0.2859(9) 1.0177(3) 0.3229(8) 0.063(3) Uani 1 1 d . . . . .
H33 H 0.2798 1.0399 0.3367 0.076 Uiso 1 1 calc R U . . .
C34 C 0.2339(8) 1.0058(3) 0.2263(8) 0.050(3) Uani 1 1 d . . . . .
C35 C 0.2486(7) 0.9729(3) 0.2019(7) 0.043(2) Uani 1 1 d . . . . .
C36 C 0.1521(10) 1.0562(3) 0.1695(9) 0.082(4) Uani 1 1 d . . . . .
H36A H 0.1071 1.0670 0.1070 0.123 Uiso 1 1 calc R U . . .
H36B H 0.2202 1.0678 0.1998 0.123 Uiso 1 1 calc R U . . .
H36C H 0.1148 1.0560 0.2170 0.123 Uiso 1 1 calc R U . . .
C37 C 0.3102(7) 0.7210(3) 0.0200(7) 0.043(2) Uani 1 1 d . . . . .
C38 C 0.1266(7) 0.7984(2) 0.0329(6) 0.037(2) Uani 1 1 d . . . . .
C39 C 0.0853(7) 0.9031(2) 0.0321(6) 0.040(2) Uani 1 1 d . . . . .
C40 C 0.3696(7) 0.9452(2) 0.0532(6) 0.039(2) Uani 1 1 d . . . . .
C41 C -0.1132(11) 0.8275(4) -0.1757(10) 0.093(5) Uani 1 1 d D . . . .
H41 H -0.0692 0.8098 -0.1426 0.112 Uiso 1 1 calc R U . . .
C42 C -0.1138(13) 0.7996(4) -0.3251(10) 0.108(5) Uani 1 1 d . . . . .
H42A H -0.1444 0.8022 -0.3986 0.162 Uiso 1 1 calc R U . . .
H42B H -0.1392 0.7793 -0.3065 0.162 Uiso 1 1 calc R U . . .
H42C H -0.0353 0.7992 -0.3020 0.162 Uiso 1 1 calc R U . . .
C43 C -0.2073(14) 0.8510(6) -0.3387(16) 0.194(12) Uani 1 1 d . . . . .
H43A H -0.2236 0.8457 -0.4098 0.291 Uiso 1 1 calc R U . . .
H43B H -0.1665 0.8712 -0.3222 0.291 Uiso 1 1 calc R U . . .
H43C H -0.2744 0.8536 -0.3271 0.291 Uiso 1 1 calc R U . . .
C45 C -0.4144(13) 0.9084(5) -0.1112(12) 0.154(8) Uani 1 1 d . . . . .
H45A H -0.4825 0.9154 -0.1072 0.231 Uiso 1 1 calc R U . . .
H45B H -0.4289 0.8956 -0.1726 0.231 Uiso 1 1 calc R U . . .
H45C H -0.3715 0.9274 -0.1130 0.231 Uiso 1 1 calc R U . . .
C46 C -0.3937(16) 0.8865(4) 0.0547(16) 0.167(9) Uani 1 1 d . . . . .
H46A H -0.4650 0.8964 0.0337 0.251 Uiso 1 1 calc R U . . .
H46B H -0.3445 0.8978 0.1143 0.251 Uiso 1 1 calc R U . . .
H46C H -0.3982 0.8638 0.0710 0.251 Uiso 1 1 calc R U . . .
C47B C 0.056(2) 0.8588(10) 0.246(2) 0.046(12) Uiso 0.286(13) 1 d D . P A 2
H47B H 0.1059 0.8448 0.2332 0.055 Uiso 0.286(13) 1 calc R U P A 2
C48B C 0.1854(13) 0.8517(5) 0.3777(18) 0.097(8) Uani 0.714(13) 1 d D . P A 1
H48A H 0.2294 0.8588 0.4461 0.146 Uiso 0.714(13) 1 calc R U P A 1
H48B H 0.2301 0.8501 0.3370 0.146 Uiso 0.714(13) 1 calc R U P A 1
H48C H 0.1545 0.8305 0.3811 0.146 Uiso 0.714(13) 1 calc R U P A 1
C49B C 0.009(3) 0.8877(13) 0.352(3) 0.100(6) Uani 0.286(13) 1 d D . P A 2
H49A H 0.0319 0.8940 0.4235 0.150 Uiso 0.286(13) 1 calc R U P A 2
H49B H -0.0478 0.8714 0.3370 0.150 Uiso 0.286(13) 1 calc R U P A 2
H49C H -0.0191 0.9068 0.3096 0.150 Uiso 0.286(13) 1 calc R U P A 2
C50 C 0.2613(7) 1.0139(2) -0.0487(7) 0.050(3) Uani 1 1 d . . . . .
H50 H 0.2627 0.9955 -0.0084 0.060 Uiso 1 1 calc R U . . .
C51 C 0.1588(10) 1.0566(4) -0.1558(10) 0.095(5) Uani 1 1 d . . . . .
H51A H 0.0841 1.0640 -0.1806 0.142 Uiso 1 1 calc R U . . .
H51B H 0.1787 1.0509 -0.2132 0.142 Uiso 1 1 calc R U . . .
H51C H 0.2059 1.0739 -0.1168 0.142 Uiso 1 1 calc R U . . .
C52 C 0.0714(7) 1.0166(3) -0.0858(8) 0.065(3) Uani 1 1 d . . . . .
H52A H 0.0122 1.0311 -0.1231 0.098 Uiso 1 1 calc R U . . .
H52B H 0.0787 1.0157 -0.0149 0.098 Uiso 1 1 calc R U . . .
H52C H 0.0565 0.9950 -0.1152 0.098 Uiso 1 1 calc R U . . .
C53 C 0.3901(8) 0.9681(3) -0.1963(7) 0.052(3) Uani 1 1 d . . . . .
H53 H 0.3338 0.9639 -0.1728 0.063 Uiso 1 1 calc R U . . .
C54 C 0.4595(10) 0.9670(3) -0.3282(8) 0.078(4) Uani 1 1 d . . . . .
H54A H 0.4366 0.9592 -0.3979 0.117 Uiso 1 1 calc R U . . .
H54B H 0.5264 0.9562 -0.2868 0.117 Uiso 1 1 calc R U . . .
H54C H 0.4713 0.9903 -0.3269 0.117 Uiso 1 1 calc R U . . .
C55 C 0.2789(10) 0.9452(4) -0.3569(10) 0.122(7) Uani 1 1 d . . . . .
H55A H 0.2862 0.9410 -0.4217 0.183 Uiso 1 1 calc R U . . .
H55B H 0.2184 0.9598 -0.3674 0.183 Uiso 1 1 calc R U . . .
H55C H 0.2662 0.9248 -0.3283 0.183 Uiso 1 1 calc R U . . .
C56 C -0.1537(12) 0.8231(4) 0.2677(12) 0.088(4) Uani 1 1 d . . . . .
H56 H -0.1627 0.8183 0.1999 0.106 Uiso 1 1 calc R U . . .
C57 C -0.0054(11) 0.7859(3) 0.3161(10) 0.086(4) Uani 1 1 d . . . . .
H57A H 0.0458 0.7766 0.3786 0.130 Uiso 1 1 calc R U . . .
H57B H 0.0337 0.7978 0.2813 0.130 Uiso 1 1 calc R U . . .
H57C H -0.0471 0.7685 0.2722 0.130 Uiso 1 1 calc R U . . .
C58 C -0.0655(15) 0.8111(4) 0.4395(11) 0.143(7) Uani 1 1 d . . . . .
H58A H -0.0053 0.7980 0.4828 0.214 Uiso 1 1 calc R U . . .
H58B H -0.1316 0.8042 0.4477 0.214 Uiso 1 1 calc R U . . .
H58C H -0.0517 0.8339 0.4588 0.214 Uiso 1 1 calc R U . . .
C59 C 0.2180(11) 1.0464(6) -0.3611(14) 0.29(2) Uani 1 1 d D . . . .
H59 H 0.2346 1.0283 -0.3169 0.353 Uiso 1 1 calc R U . . .
C60 C 0.257(3) 1.0887(7) -0.424(2) 0.38(3) Uani 1 1 d . . . . .
H60A H 0.3141 1.1030 -0.4255 0.563 Uiso 1 1 calc R U . . .
H60B H 0.2062 1.1009 -0.4026 0.563 Uiso 1 1 calc R U . . .
H60C H 0.2186 1.0798 -0.4918 0.563 Uiso 1 1 calc R U . . .
C61 C 0.4028(13) 1.0649(7) -0.2911(15) 0.243(14) Uani 1 1 d . . . . .
H61A H 0.4441 1.0813 -0.3103 0.364 Uiso 1 1 calc R U . . .
H61B H 0.4352 1.0436 -0.2903 0.364 Uiso 1 1 calc R U . . .
H61C H 0.4032 1.0697 -0.2237 0.364 Uiso 1 1 calc R U . . .
Cl1 Cl 0.5060(3) 0.87818(10) 0.5796(3) 0.0769(9) Uani 1 1 d . . . . .
N1 N 0.0951(6) 0.7388(2) -0.0769(6) 0.051(2) Uani 1 1 d . . . . .
N2 N 0.1614(6) 0.7383(2) 0.1180(6) 0.051(2) Uani 1 1 d . . . . .
N3 N 0.2626(6) 0.88025(19) 0.0049(6) 0.0397(18) Uani 1 1 d . . . . .
N4 N 0.2979(5) 0.9044(2) 0.1846(6) 0.0416(19) Uani 1 1 d . . . . .
N5 N 0.3591(6) 0.6978(2) 0.0256(6) 0.049(2) Uani 1 1 d . . . . .
N6 N 0.0694(6) 0.8189(2) 0.0363(6) 0.047(2) Uani 1 1 d . . . . .
N7 N 0.0122(5) 0.8875(2) 0.0253(6) 0.045(2) Uani 1 1 d . . . . .
N8 N 0.4372(5) 0.96053(19) 0.0441(5) 0.0395(18) Uani 1 1 d . . . . .
N9 N -0.1469(8) 0.8264(3) -0.2780(8) 0.086(4) Uani 1 1 d D . . . .
N10 N -0.3557(7) 0.8889(3) -0.0235(8) 0.086(4) Uani 1 1 d D . . . .
N11 N 0.1005(9) 0.8745(3) 0.3323(8) 0.082(3) Uani 1 1 d D . . . .
N12 N 0.1703(6) 1.0286(2) -0.0919(6) 0.051(2) Uani 1 1 d . . . . .
N13 N 0.3765(7) 0.9599(3) -0.2880(6) 0.068(3) Uani 1 1 d . . . . .
N14 N -0.0765(9) 0.8074(3) 0.3397(8) 0.078(3) Uani 1 1 d . . . . .
N15 N 0.2985(9) 1.0647(4) -0.3598(9) 0.114(5) Uani 1 1 d D . . . .
Ni1 Ni -0.06115(8) 0.84459(3) 0.02822(9) 0.0414(3) Uani 1 1 d D . . . .
Ni2 Ni 0.5000 1.0000 0.0000 0.0379(4) Uani 1 2 d S . P . .
O1 O 0.3210(6) 0.8160(2) -0.2040(5) 0.061(2) Uani 1 1 d . . . . .
O2 O 0.2514(4) 0.78366(15) -0.0857(4) 0.0378(14) Uani 1 1 d . . . . .
O3 O 0.3435(4) 0.77685(16) 0.1422(4) 0.0412(16) Uani 1 1 d . . . . .
O4 O 0.4997(5) 0.81096(18) 0.2665(5) 0.0585(19) Uani 1 1 d . . . . .
O5 O 0.0593(6) 0.9660(2) -0.2672(5) 0.067(2) Uani 1 1 d . . . . .
O6 O 0.1702(4) 0.93845(15) -0.0964(4) 0.0414(15) Uani 1 1 d . . . . .
O7 O 0.1935(4) 0.96359(16) 0.1093(4) 0.0426(16) Uani 1 1 d . . . . .
O8 O 0.1726(5) 1.02408(19) 0.1476(5) 0.0592(19) Uani 1 1 d . . . . .
O9 O -0.1271(7) 0.8449(3) -0.1243(6) 0.087(3) Uani 1 1 d . . . . .
O11B O -0.0400(18) 0.8576(7) 0.1725(12) 0.054(8) Uiso 0.286(13) 1 d D . P A 2
O12 O 0.3473(5) 1.02233(17) -0.0569(5) 0.0497(18) Uani 1 1 d . . . . .
O13 O 0.4708(5) 0.98095(17) -0.1390(5) 0.0494(17) Uani 1 1 d . . . . .
O14 O -0.2146(11) 0.8433(4) 0.2806(11) 0.197(7) Uani 1 1 d . . . . .
O15 O 0.1252(12) 1.0505(5) -0.4136(10) 0.256(11) Uani 1 1 d D . . . .
O16 O 0.5047(12) 0.8813(3) 0.4819(8) 0.156(5) Uani 1 1 d . . . . .
O17 O 0.4053(8) 0.8876(3) 0.5803(12) 0.180(6) Uani 1 1 d . . . . .
O18 O 0.5291(9) 0.8455(3) 0.6128(7) 0.116(3) Uani 1 1 d . . . . .
O19 O 0.5868(9) 0.8992(3) 0.6429(10) 0.162(5) Uani 1 1 d . . . . .
Ru1 Ru 0.21871(5) 0.76040(2) 0.02447(5) 0.03588(19) Uani 1 1 d . . . . .
Ru2 Ru 0.22884(6) 0.92340(2) 0.04743(5) 0.03775(19) Uani 1 1 d . . . . .
O10 O -0.1911(7) 0.8664(2) 0.0479(7) 0.055(3) Uani 0.74 1 d D . P A 1
C44 C -0.2623(10) 0.8783(5) -0.0219(11) 0.072(6) Uani 0.74 1 d D . P A 1
H44 H -0.2501 0.8803 -0.0831 0.086 Uiso 0.74 1 calc R U P A 1
O10A O -0.2080(18) 0.8711(7) -0.0417(18) 0.042(6) Uiso 0.26 1 d . . P A 2
C44A C -0.265(4) 0.8687(13) 0.008(4) 0.046(13) Uiso 0.26 1 d . . P A 2
H44A H -0.2495 0.8544 0.0638 0.056 Uiso 0.26 1 calc R U P A 2
O11A O 0.0214(7) 0.8457(3) 0.1898(6) 0.051(3) Uani 0.714(13) 1 d D . P A 1
C47A C 0.0303(12) 0.8718(4) 0.2424(11) 0.064(5) Uani 0.714(13) 1 d D . P A 1
H47A H -0.0165 0.8894 0.2137 0.077 Uiso 0.714(13) 1 calc R U P A 1
C48A C 0.208(2) 0.8676(15) 0.401(5) 0.097(8) Uani 0.286(13) 1 d D . P A 2
H48D H 0.2199 0.8771 0.4672 0.146 Uiso 0.286(13) 1 calc R U P A 2
H48E H 0.2600 0.8769 0.3747 0.146 Uiso 0.286(13) 1 calc R U P A 2
H48F H 0.2189 0.8442 0.4081 0.146 Uiso 0.286(13) 1 calc R U P A 2
C49A C 0.1100(17) 0.9051(4) 0.3889(14) 0.100(6) Uani 0.714(13) 1 d D . P A 1
H49D H 0.1676 0.9031 0.4555 0.150 Uiso 0.714(13) 1 calc R U P A 1
H49E H 0.0421 0.9096 0.3972 0.150 Uiso 0.714(13) 1 calc R U P A 1
H49F H 0.1267 0.9228 0.3515 0.150 Uiso 0.714(13) 1 calc R U P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.443(12) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.361(14) . ?
C2 O1 1.364(13) . ?
C2 C7 1.415(13) . ?
C3 C4 1.420(18) . ?
C3 H3 0.9500 . ?
C4 C5 1.349(17) . ?
C4 H4 0.9500 . ?
C5 C6 1.413(13) . ?
C5 H5 0.9500 . ?
C6 C8 1.420(14) . ?
C6 C7 1.434(13) . ?
C7 O2 1.322(10) . ?
C8 N1 1.278(12) . ?
C8 H8 0.9500 . ?
C9 C10 1.485(15) . ?
C9 N1 1.489(11) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 N2 1.466(13) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 N2 1.301(12) . ?
C11 C12 1.406(15) . ?
C11 H11 0.9500 . ?
C12 C17 1.396(13) . ?
C12 C13 1.452(13) . ?
C13 C14 1.317(18) . ?
C13 H13 0.9500 . ?
C14 C15 1.375(18) . ?
C14 H14 0.9500 . ?
C15 C16 1.394(13) . ?
C15 H15 0.9500 . ?
C16 O4 1.374(12) . ?
C16 C17 1.418(14) . ?
C17 O3 1.334(9) . ?
C18 O4 1.427(12) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 O5 1.439(12) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 O5 1.363(13) . ?
C20 C21 1.368(14) . ?
C20 C25 1.433(13) . ?
C21 C22 1.378(16) . ?
C21 H21 0.9500 . ?
C22 C23 1.365(15) . ?
C22 H22 0.9500 . ?
C23 C24 1.433(13) . ?
C23 H23 0.9500 . ?
C24 C25 1.423(14) . ?
C24 C26 1.450(13) . ?
C25 O6 1.293(11) . ?
C26 N3 1.279(11) . ?
C26 H26 0.9500 . ?
C27 N3 1.474(11) . ?
C27 C28 1.519(12) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 N4 1.477(12) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 N4 1.292(12) . ?
C29 C30 1.427(14) . ?
C29 H29 0.9500 . ?
C30 C31 1.405(13) . ?
C30 C35 1.414(13) . ?
C31 C32 1.348(15) . ?
C31 H31 0.9500 . ?
C32 C33 1.415(15) . ?
C32 H32 0.9500 . ?
C33 C34 1.384(14) . ?
C33 H33 0.9500 . ?
C34 O8 1.351(12) . ?
C34 C35 1.440(13) . ?
C35 O7 1.308(10) . ?
C36 O8 1.417(13) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 N5 1.149(11) . ?
C37 Ru1 2.058(11) . ?
C38 N6 1.158(11) . ?
C38 Ru1 2.033(10) . ?
C39 N7 1.149(10) . ?
C39 Ru2 2.038(9) . ?
C40 N8 1.154(10) . ?
C40 Ru2 2.067(9) . ?
C41 O9 1.090(13) . ?
C41 N9 1.358(13) . ?
C41 H41 0.9500 . ?
C42 N9 1.451(16) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 N9 1.387(19) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C45 N10 1.452(17) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 N10 1.390(16) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47B O11B 1.328(18) . ?
C47B N11 1.32(2) . ?
C47B H47B 0.9500 . ?
C48B N11 1.436(15) . ?
C48B H48A 0.9800 . ?
C48B H48B 0.9800 . ?
C48B H48C 0.9800 . ?
C49B N11 1.470(19) . ?
C49B H49A 0.9800 . ?
C49B H49B 0.9800 . ?
C49B H49C 0.9800 . ?
C50 O12 1.252(10) . ?
C50 N12 1.298(11) . ?
C50 H50 0.9500 . ?
C51 N12 1.448(13) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 N12 1.449(11) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 O13 1.211(11) . ?
C53 N13 1.299(11) . ?
C53 H53 0.9500 . ?
C54 N13 1.459(11) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 N13 1.448(14) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 O14 1.230(17) . ?
C56 N14 1.328(16) . ?
C56 H56 0.9500 . ?
C57 N14 1.434(15) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 N14 1.385(14) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 O15 1.204(5) . ?
C59 N15 1.316(5) . ?
C59 H59 0.9500 . ?
C60 N15 1.33(2) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 N15 1.378(18) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
Cl1 O16 1.393(9) . ?
Cl1 O17 1.411(10) . ?
Cl1 O19 1.421(11) . ?
Cl1 O18 1.431(11) . ?
N1 Ru1 1.965(8) . ?
N2 Ru1 1.994(7) . ?
N3 Ru2 1.994(8) . ?
N4 Ru2 1.991(7) . ?
N5 Ni1 2.050(8) 4_675 ?
N6 Ni1 2.015(8) . ?
N7 Ni1 2.039(8) . ?
N8 Ni2 2.043(7) . ?
N10 C44 1.321(5) . ?
N10 C44A 1.40(5) . ?
N11 C47A 1.284(15) . ?
N11 C48A 1.445(18) . ?
N11 C49A 1.483(14) . ?
Ni1 O11B 2.043(15) . ?
Ni1 O9 2.022(8) . ?
Ni1 N5 2.050(8) 4_575 ?
Ni1 O10 2.073(9) . ?
Ni1 O10A 2.15(3) . ?
Ni1 O11A 2.156(8) . ?
Ni2 O13 2.033(6) 3_675 ?
Ni2 O13 2.033(6) . ?
Ni2 N8 2.043(7) 3_675 ?
Ni2 O12 2.116(6) 3_675 ?
Ni2 O12 2.116(6) . ?
O2 Ru1 2.025(5) . ?
O3 Ru1 2.000(6) . ?
O6 Ru2 2.005(6) . ?
O7 Ru2 2.022(6) . ?
O10 C44 1.200(5) . ?
C44 H44 0.9500 . ?
O10A C44A 1.23(5) . ?
C44A H44A 0.9500 . ?
O11A C47A 1.293(15) . ?
C47A H47A 0.9500 . ?
C48A H48D 0.9800 . ?
C48A H48E 0.9800 . ?
C48A H48F 0.9800 . ?
C49A H49D 0.9800 . ?
C49A H49E 0.9800 . ?
C49A H49F 0.9800 . ?

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
_geom_angle_publ_flag
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 O1 123.7(10) . . ?
C3 C2 C7 122.8(12) . . ?
O1 C2 C7 113.5(9) . . ?
C2 C3 C4 118.6(11) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 H3 120.7 . . ?
C5 C4 C3 121.2(11) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C4 C5 C6 120.8(13) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C8 117.9(10) . . ?
C5 C6 C7 119.3(10) . . ?
C8 C6 C7 122.3(9) . . ?
O2 C7 C2 118.2(10) . . ?
O2 C7 C6 124.7(8) . . ?
C2 C7 C6 117.0(9) . . ?
N1 C8 C6 127.3(10) . . ?
N1 C8 H8 116.3 . . ?
C6 C8 H8 116.3 . . ?
C10 C9 N1 107.7(8) . . ?
C10 C9 H9A 110.2 . . ?
N1 C9 H9A 110.2 . . ?
C10 C9 H9B 110.2 . . ?
N1 C9 H9B 110.2 . . ?
H9A C9 H9B 108.5 . . ?
N2 C10 C9 107.3(10) . . ?
N2 C10 H10A 110.3 . . ?
C9 C10 H10A 110.3 . . ?
N2 C10 H10B 110.3 . . ?
C9 C10 H10B 110.3 . . ?
H10A C10 H10B 108.5 . . ?
N2 C11 C12 125.9(9) . . ?
N2 C11 H11 117.0 . . ?
C12 C11 H11 117.0 . . ?
C17 C12 C11 124.5(9) . . ?
C17 C12 C13 119.5(11) . . ?
C11 C12 C13 115.8(10) . . ?
C14 C13 C12 120.2(12) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C15 122.2(12) . . ?
C13 C14 H14 118.9 . . ?
C15 C14 H14 118.9 . . ?
C14 C15 C16 119.3(12) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
O4 C16 C15 124.7(11) . . ?
O4 C16 C17 114.0(8) . . ?
C15 C16 C17 121.3(11) . . ?
O3 C17 C12 124.7(9) . . ?
O3 C17 C16 117.9(8) . . ?
C12 C17 C16 117.4(9) . . ?
O4 C18 H18A 109.5 . . ?
O4 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O4 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O5 C19 H19A 109.5 . . ?
O5 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O5 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O5 C20 C21 124.9(11) . . ?
O5 C20 C25 113.0(9) . . ?
C21 C20 C25 122.0(12) . . ?
C20 C21 C22 120.7(11) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
C23 C22 C21 120.3(11) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C24 121.0(12) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C25 C24 C23 119.3(10) . . ?
C25 C24 C26 124.6(9) . . ?
C23 C24 C26 116.0(11) . . ?
O6 C25 C24 124.2(8) . . ?
O6 C25 C20 119.2(10) . . ?
C24 C25 C20 116.6(10) . . ?
N3 C26 C24 124.4(10) . . ?
N3 C26 H26 117.8 . . ?
C24 C26 H26 117.8 . . ?
N3 C27 C28 107.2(7) . . ?
N3 C27 H27A 110.3 . . ?
C28 C27 H27A 110.3 . . ?
N3 C27 H27B 110.3 . . ?
C28 C27 H27B 110.3 . . ?
H27A C27 H27B 108.5 . . ?
N4 C28 C27 107.7(7) . . ?
N4 C28 H28A 110.2 . . ?
C27 C28 H28A 110.2 . . ?
N4 C28 H28B 110.2 . . ?
C27 C28 H28B 110.2 . . ?
H28A C28 H28B 108.5 . . ?
N4 C29 C30 125.0(9) . . ?
N4 C29 H29 117.5 . . ?
C30 C29 H29 117.5 . . ?
C31 C30 C35 120.2(11) . . ?
C31 C30 C29 116.8(10) . . ?
C35 C30 C29 123.0(9) . . ?
C32 C31 C30 122.1(11) . . ?
C32 C31 H31 119.0 . . ?
C30 C31 H31 119.0 . . ?
C31 C32 C33 119.8(11) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
C34 C33 C32 119.7(11) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
O8 C34 C33 123.5(11) . . ?
O8 C34 C35 115.2(9) . . ?
C33 C34 C35 121.1(10) . . ?
O7 C35 C30 126.3(10) . . ?
O7 C35 C34 116.5(9) . . ?
C30 C35 C34 116.9(9) . . ?
O8 C36 H36A 109.5 . . ?
O8 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
O8 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N5 C37 Ru1 173.2(8) . . ?
N6 C38 Ru1 176.2(8) . . ?
N7 C39 Ru2 170.1(8) . . ?
N8 C40 Ru2 168.8(8) . . ?
O9 C41 N9 132.2(17) . . ?
O9 C41 H41 113.9 . . ?
N9 C41 H41 113.9 . . ?
N9 C42 H42A 109.5 . . ?
N9 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
N9 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
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 . . ?
N10 C45 H45A 109.5 . . ?
N10 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
N10 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N10 C46 H46A 109.5 . . ?
N10 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
N10 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O11B C47B N11 136(3) . . ?
O11B C47B H47B 112.0 . . ?
N11 C47B H47B 112.0 . . ?
N11 C48B H48A 109.5 . . ?
N11 C48B H48B 109.5 . . ?
H48A C48B H48B 109.5 . . ?
N11 C48B H48C 109.5 . . ?
H48A C48B H48C 109.5 . . ?
H48B C48B H48C 109.5 . . ?
N11 C49B H49A 109.5 . . ?
N11 C49B H49B 109.5 . . ?
H49A C49B H49B 109.5 . . ?
N11 C49B H49C 109.5 . . ?
H49A C49B H49C 109.5 . . ?
H49B C49B H49C 109.5 . . ?
O12 C50 N12 124.1(9) . . ?
O12 C50 H50 117.9 . . ?
N12 C50 H50 117.9 . . ?
N12 C51 H51A 109.5 . . ?
N12 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
N12 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N12 C52 H52A 109.5 . . ?
N12 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
N12 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O13 C53 N13 123.4(9) . . ?
O13 C53 H53 118.3 . . ?
N13 C53 H53 118.3 . . ?
N13 C54 H54A 109.5 . . ?
N13 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
N13 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N13 C55 H55A 109.5 . . ?
N13 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
N13 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O14 C56 N14 126.1(15) . . ?
O14 C56 H56 117.0 . . ?
N14 C56 H56 117.0 . . ?
N14 C57 H57A 109.5 . . ?
N14 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
N14 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N14 C58 H58A 109.5 . . ?
N14 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
N14 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
O15 C59 N15 125.5(18) . . ?
O15 C59 H59 117.2 . . ?
N15 C59 H59 117.2 . . ?
N15 C60 H60A 109.5 . . ?
N15 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
N15 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N15 C61 H61A 109.5 . . ?
N15 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
N15 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
O16 Cl1 O17 109.0(9) . . ?
O16 Cl1 O19 107.5(9) . . ?
O17 Cl1 O19 109.5(8) . . ?
O16 Cl1 O18 109.9(7) . . ?
O17 Cl1 O18 110.5(7) . . ?
O19 Cl1 O18 110.4(8) . . ?
C8 N1 C9 120.9(9) . . ?
C8 N1 Ru1 125.2(7) . . ?
C9 N1 Ru1 113.7(7) . . ?
C11 N2 C10 120.5(9) . . ?
C11 N2 Ru1 125.6(8) . . ?
C10 N2 Ru1 113.9(6) . . ?
C26 N3 C27 121.0(9) . . ?
C26 N3 Ru2 125.3(7) . . ?
C27 N3 Ru2 113.3(6) . . ?
C29 N4 C28 120.2(8) . . ?
C29 N4 Ru2 127.3(7) . . ?
C28 N4 Ru2 112.5(6) . . ?
C37 N5 Ni1 176.5(8) . 4_675 ?
C38 N6 Ni1 163.8(8) . . ?
C39 N7 Ni1 153.1(8) . . ?
C40 N8 Ni2 155.1(7) . . ?
C41 N9 C43 122.0(15) . . ?
C41 N9 C42 119.1(13) . . ?
C43 N9 C42 118.8(13) . . ?
C44 N10 C46 126.2(14) . . ?
C46 N10 C44A 103(2) . . ?
C44 N10 C45 114.1(12) . . ?
C46 N10 C45 119.2(12) . . ?
C44A N10 C45 137(2) . . ?
C47A N11 C48B 123.9(14) . . ?
C47B N11 C48A 122(3) . . ?
C47B N11 C49B 104(3) . . ?
C48A N11 C49B 130(4) . . ?
C47A N11 C49A 120.1(14) . . ?
C48B N11 C49A 115.1(14) . . ?
C50 N12 C51 122.5(8) . . ?
C50 N12 C52 122.1(9) . . ?
C51 N12 C52 115.3(8) . . ?
C53 N13 C55 123.2(9) . . ?
C53 N13 C54 120.1(9) . . ?
C55 N13 C54 116.6(8) . . ?
C56 N14 C58 119.6(14) . . ?
C56 N14 C57 121.3(11) . . ?
C58 N14 C57 119.1(13) . . ?
C59 N15 C60 106.7(18) . . ?
C59 N15 C61 128.6(16) . . ?
C60 N15 C61 123(2) . . ?
O11B Ni1 N6 106.8(7) . . ?
O11B Ni1 O9 157.5(8) . . ?
N6 Ni1 O9 95.0(4) . . ?
O11B Ni1 N7 84.4(8) . . ?
N6 Ni1 N7 92.6(3) . . ?
O9 Ni1 N7 89.7(3) . . ?
O11B Ni1 N5 97.0(8) . 4_575 ?
N6 Ni1 N5 89.2(3) . 4_575 ?
O9 Ni1 N5 88.2(3) . 4_575 ?
N7 Ni1 N5 177.4(3) . 4_575 ?
N6 Ni1 O10 168.2(4) . . ?
O9 Ni1 O10 95.1(4) . . ?
N7 Ni1 O10 93.4(3) . . ?
N5 Ni1 O10 85.2(3) 4_575 . ?
O11B Ni1 O10A 95.3(10) . . ?
N6 Ni1 O10A 157.4(6) . . ?
O9 Ni1 O10A 62.5(7) . . ?
N7 Ni1 O10A 85.0(7) . . ?
N5 Ni1 O10A 92.7(7) 4_575 . ?
N6 Ni1 O11A 82.0(3) . . ?
O9 Ni1 O11A 175.2(3) . . ?
N7 Ni1 O11A 86.7(4) . . ?
N5 Ni1 O11A 95.5(4) 4_575 . ?
O10 Ni1 O11A 88.2(4) . . ?
O13 Ni2 O13 180.0 3_675 . ?
O13 Ni2 N8 92.2(3) 3_675 3_675 ?
O13 Ni2 N8 87.8(3) . 3_675 ?
O13 Ni2 N8 87.8(3) 3_675 . ?
O13 Ni2 N8 92.2(3) . . ?
N8 Ni2 N8 180.0 3_675 . ?
O13 Ni2 O12 89.3(2) 3_675 3_675 ?
O13 Ni2 O12 90.7(2) . 3_675 ?
N8 Ni2 O12 91.0(3) 3_675 3_675 ?
N8 Ni2 O12 89.0(3) . 3_675 ?
O13 Ni2 O12 90.7(2) 3_675 . ?
O13 Ni2 O12 89.3(2) . . ?
N8 Ni2 O12 89.0(3) 3_675 . ?
N8 Ni2 O12 91.0(3) . . ?
O12 Ni2 O12 180.0 3_675 . ?
C2 O1 C1 117.3(9) . . ?
C7 O2 Ru1 124.1(6) . . ?
C17 O3 Ru1 124.8(5) . . ?
C16 O4 C18 116.4(9) . . ?
C20 O5 C19 116.4(9) . . ?
C25 O6 Ru2 124.5(6) . . ?
C35 O7 Ru2 123.1(6) . . ?
C34 O8 C36 116.8(9) . . ?
C41 O9 Ni1 127.2(12) . . ?
C47B O11B Ni1 122.2(18) . . ?
C50 O12 Ni2 129.5(6) . . ?
C53 O13 Ni2 128.9(6) . . ?
N1 Ru1 N2 81.5(3) . . ?
N1 Ru1 O3 171.0(3) . . ?
N2 Ru1 O3 90.3(3) . . ?
N1 Ru1 O2 90.7(3) . . ?
N2 Ru1 O2 170.6(3) . . ?
O3 Ru1 O2 97.7(2) . . ?
N1 Ru1 C38 91.8(3) . . ?
N2 Ru1 C38 85.6(3) . . ?
O3 Ru1 C38 91.4(3) . . ?
O2 Ru1 C38 89.4(3) . . ?
N1 Ru1 C37 88.1(3) . . ?
N2 Ru1 C37 92.2(3) . . ?
O3 Ru1 C37 88.5(3) . . ?
O2 Ru1 C37 92.9(3) . . ?
C38 Ru1 C37 177.7(3) . . ?
N4 Ru2 N3 82.5(3) . . ?
N4 Ru2 O6 172.7(3) . . ?
N3 Ru2 O6 90.8(3) . . ?
N4 Ru2 O7 89.8(3) . . ?
N3 Ru2 O7 171.2(3) . . ?
O6 Ru2 O7 97.1(2) . . ?
N4 Ru2 C39 91.0(3) . . ?
N3 Ru2 C39 84.8(3) . . ?
O6 Ru2 C39 91.3(3) . . ?
O7 Ru2 C39 91.2(3) . . ?
N4 Ru2 C40 92.8(3) . . ?
N3 Ru2 C40 95.5(3) . . ?
O6 Ru2 C40 84.9(3) . . ?
O7 Ru2 C40 89.0(3) . . ?
C39 Ru2 C40 176.1(4) . . ?
C44 O10 Ni1 121.2(8) . . ?
O10 C44 N10 127.6(13) . . ?
O10 C44 H44 116.2 . . ?
N10 C44 H44 116.2 . . ?
C44A O10A Ni1 111(3) . . ?
O10A C44A N10 115(4) . . ?
O10A C44A H44A 122.6 . . ?
N10 C44A H44A 122.6 . . ?
C47A O11A Ni1 122.6(9) . . ?
N11 C47A O11A 121.8(14) . . ?
N11 C47A H47A 119.1 . . ?
O11A C47A H47A 119.1 . . ?
N11 C48A H48D 109.5 . . ?
N11 C48A H48E 109.5 . . ?
H48D C48A H48E 109.5 . . ?
N11 C48A H48F 109.5 . . ?
H48D C48A H48F 109.5 . . ?
H48E C48A H48F 109.5 . . ?
N11 C49A H49D 109.5 . . ?
N11 C49A H49E 109.5 . . ?
H49D C49A H49E 109.5 . . ?
N11 C49A H49F 109.5 . . ?
H49D C49A H49F 109.5 . . ?
H49E C49A H49F 109.5 . . ?

_refine_diff_density_max         0.533
_refine_diff_density_min         -0.937
_refine_diff_density_rms         0.107

_shelxl_version_number           2013-4

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_crystal4_ru147
_database_code_depnum_ccdc_archive 'CCDC 1907937'
loop_
_audit_author_name
_audit_author_address
'Augustin Madalan'
;University of Bucharest
Romania
;
_audit_update_record             
;
2019-05-15 deposited with the CCDC.	2019-06-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C87 H118 Cl Co2 N22 O20 Ru3'
_chemical_formula_weight         2248.55

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'
Co Co 0.3494 0.9721 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/n'
_space_group_name_Hall           '-P 2yac'

_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'

_cell_length_a                   20.2057(3)
_cell_length_b                   10.3240(4)
_cell_length_c                   25.4271(5)
_cell_angle_alpha                90
_cell_angle_beta                 108.911(6)
_cell_angle_gamma                90
_cell_volume                     5017.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    24812
_cell_measurement_theta_min      2.12
_cell_measurement_theta_max      28.63

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_F_000             2314
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.868
_shelx_estimated_absorpt_T_min   0.839
_shelx_estimated_absorpt_T_max   0.926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8390
_exptl_absorpt_correction_T_max  0.9539
_exptl_absorpt_process_details   
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'STOE-IPDS II'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34483
_diffrn_reflns_av_unetI/netI     0.0707
_diffrn_reflns_av_R_equivalents  0.0806
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.973
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             8812
_reflns_number_gt                5572
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       X-Area
_computing_cell_refinement       X-Area
_computing_data_reduction        X-Area
_computing_structure_solution    'SIR-92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0546P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8812
_refine_ls_number_parameters     635
_refine_ls_number_restraints     40
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0415
_refine_ls_wR_factor_ref         0.1027
_refine_ls_wR_factor_gt          0.0905
_refine_ls_goodness_of_fit_ref   0.913
_refine_ls_restrained_S_all      0.950
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.8495(2) 0.6565(4) 0.10401(19) 0.0221(10) Uani 1 1 d . . . . .
C1A C 0.5867(3) 0.0210(5) 0.1663(2) 0.0351(12) Uani 1 1 d . . . . .
C1B C 0.8044(2) 0.5547(4) -0.0208(2) 0.0252(10) Uani 1 1 d . . . . .
C1D C 0.9681(10) 0.7395(11) 0.2525(6) 0.181(8) Uani 1 1 d . . . . .
H1D1 H 0.999986 0.791673 0.240661 0.272 Uiso 1 1 calc R U . . .
H1D2 H 0.950217 0.671051 0.226179 0.272 Uiso 1 1 calc R U . . .
H1D3 H 0.930069 0.792290 0.254881 0.272 Uiso 1 1 calc R U . . .
C1Q C 0.9452(3) 0.4103(5) 0.2119(2) 0.0354(12) Uani 1 1 d . . . . .
H1Q H 0.946809 0.382535 0.247091 0.042 Uiso 1 1 calc R U . . .
C2 C 0.8830(2) 0.2678(4) 0.08704(19) 0.0208(10) Uani 1 1 d . . . . .
C2A C 0.6206(3) 0.1445(5) 0.1772(2) 0.0282(11) Uani 1 1 d . . . . .
C2B C 0.8135(3) 0.6157(4) -0.0673(2) 0.0317(11) Uani 1 1 d . . . . .
H2B H 0.857330 0.614539 -0.071843 0.038 Uiso 1 1 calc R U . . .
C3 C 0.8131(3) 0.0239(4) 0.2008(2) 0.0281(10) Uani 1 1 d . . . . .
C3B C 0.7590(3) 0.6772(5) -0.1064(2) 0.0404(13) Uani 1 1 d . . . . .
H3B H 0.766839 0.718616 -0.136269 0.048 Uiso 1 1 calc R U . . .
C3D C 0.9711(7) 0.6066(9) 0.3327(5) 0.102(3) Uani 1 1 d . . . . .
H3D H 0.995886 0.573651 0.367603 0.122 Uiso 1 1 calc R U . . .
C4A C 0.5780(3) 0.2548(5) 0.1584(2) 0.0323(12) Uani 1 1 d . . . . .
H4A H 0.598803 0.336124 0.161814 0.039 Uiso 1 1 calc R U . . .
C4B C 0.6819(3) 0.6152(6) -0.0578(2) 0.0431(14) Uani 1 1 d . . . . .
H4B H 0.636931 0.613803 -0.055389 0.052 Uiso 1 1 calc R U . . .
C4D C 1.1142(5) -0.1082(11) 0.1872(5) 0.115(4) Uani 1 1 d . . . . .
H4D1 H 1.162638 -0.100690 0.209099 0.173 Uiso 1 1 calc R U . . .
H4D2 H 1.095910 -0.188471 0.195725 0.173 Uiso 1 1 calc R U . . .
H4D3 H 1.109586 -0.106144 0.148472 0.173 Uiso 1 1 calc R U . . .
C5 C 0.6927(3) 0.6782(6) -0.1017(3) 0.0479(15) Uani 1 1 d . . . . .
H5 H 0.656077 0.720857 -0.127927 0.057 Uiso 1 1 calc R U . . .
C5A C 0.7241(3) -0.2360(4) 0.1961(3) 0.0393(14) Uani 1 1 d . . . . .
H5AA H 0.763297 -0.218270 0.183013 0.047 Uiso 1 1 calc R U . . .
H5AB H 0.690941 -0.289065 0.168311 0.047 Uiso 1 1 calc R U . . .
C5B C 0.7355(3) 0.5528(5) -0.0166(2) 0.0303(11) Uani 1 1 d . . . . .
C5D C 1.1167(7) 0.0981(12) 0.2353(6) 0.182(7) Uani 1 1 d . . . . .
H5D1 H 1.164753 0.071260 0.249277 0.273 Uiso 1 1 calc R U . . .
H5D2 H 1.113209 0.176646 0.214352 0.273 Uiso 1 1 calc R U . . .
H5D3 H 1.099564 0.112931 0.265853 0.273 Uiso 1 1 calc R U . . .
C6 C 0.5143(3) 0.0158(6) 0.1412(3) 0.0473(14) Uani 1 1 d . . . . .
H6 H 0.492749 -0.064821 0.133854 0.057 Uiso 1 1 calc R U . . .
C6B C 0.7184(3) 0.4823(5) 0.0253(2) 0.0310(11) Uani 1 1 d . . . . .
H6B H 0.671080 0.470907 0.020103 0.037 Uiso 1 1 calc R U . . .
C7A C 0.9301(3) -0.1821(4) 0.0278(2) 0.0273(11) Uani 1 1 d . . . . .
H7A H 0.937117 -0.241022 0.056783 0.033 Uiso 1 1 calc R U . . .
C7B C 0.7317(3) 0.3600(5) 0.1070(2) 0.0312(11) Uani 1 1 d . . . . .
H7BA H 0.747034 0.270522 0.109677 0.037 Uiso 1 1 calc R U . . .
H7BB H 0.681021 0.361262 0.091989 0.037 Uiso 1 1 calc R U . . .
C8 C 0.6256(3) -0.0983(5) 0.1734(2) 0.0359(13) Uani 1 1 d . . . . .
H8 H 0.601480 -0.171558 0.156000 0.043 Uiso 1 1 calc R U . . .
C8A C 1.0045(3) -0.3202(5) -0.0056(3) 0.0449(15) Uani 1 1 d . . . . .
H8AA H 1.052169 -0.294584 0.001102 0.067 Uiso 1 1 calc R U . . .
H8AB H 0.988062 -0.367827 -0.039787 0.067 Uiso 1 1 calc R U . . .
H8AC H 1.001675 -0.373916 0.024467 0.067 Uiso 1 1 calc R U . . .
C9 C 0.9517(3) -0.1208(5) -0.0565(3) 0.0434(15) Uani 1 1 d . . . . .
H9A H 0.925280 -0.045988 -0.052908 0.065 Uiso 1 1 calc R U . . .
H9B H 0.927011 -0.166278 -0.090066 0.065 Uiso 1 1 calc R U . . .
H9C H 0.996599 -0.093931 -0.057943 0.065 Uiso 1 1 calc R U . . .
C11 C 0.7103(3) -0.0786(6) 0.0470(3) 0.0447(14) Uani 1 1 d . . . . .
H11 H 0.721630 -0.164753 0.056417 0.054 Uiso 1 1 calc R U . . .
C12D C 1.0745(9) 0.7047(17) 0.3336(12) 0.310(18) Uani 1 1 d . . . . .
H12E H 1.093636 0.760763 0.311995 0.465 Uiso 1 1 calc R U . . .
H12F H 1.080410 0.743759 0.369043 0.465 Uiso 1 1 calc R U . . .
H12G H 1.098489 0.622973 0.338895 0.465 Uiso 1 1 calc R U . . .
C15 C 1.0088(3) 0.0088(6) 0.1753(3) 0.0473(15) Uani 1 1 d . . . . .
H15 H 0.986808 0.082095 0.183030 0.057 Uiso 1 1 calc R U . . .
C18 C 1.1379(3) 0.4497(7) 0.2516(3) 0.0613(19) Uani 1 1 d . . . . .
H18 H 1.176560 0.436916 0.283163 0.074 Uiso 1 1 calc R U . . .
C22 C 1.0718(3) 0.4216(7) 0.2521(3) 0.0571(17) Uani 1 1 d . . . . .
H22 H 1.066216 0.391287 0.284886 0.069 Uiso 1 1 calc R U . . .
C30 C 0.5899(4) -0.1447(9) 0.0271(4) 0.083(3) Uani 1 1 d . . . . .
H30A H 0.611468 -0.227585 0.038014 0.125 Uiso 1 1 calc R U . . .
H30B H 0.558972 -0.149157 -0.010574 0.125 Uiso 1 1 calc R U . . .
H30C H 0.563810 -0.121026 0.051150 0.125 Uiso 1 1 calc R U . . .
C31 C 0.750000 -0.3108(8) 0.250000 0.055(2) Uani 1 2 d S T P . .
H31A H 0.787739 -0.366608 0.248039 0.065 Uiso 0.5 1 calc R U P . .
H31B H 0.712262 -0.366613 0.251960 0.065 Uiso 0.5 1 calc R U P . .
C34 C 0.5067(3) 0.2446(5) 0.1354(2) 0.0404(13) Uani 1 1 d . . . . .
H34 H 0.479802 0.319233 0.125157 0.048 Uiso 1 1 calc R U . . .
C40 C 1.0202(3) 0.4854(4) 0.1555(2) 0.0275(11) Uani 1 1 d . . . . .
C41 C 1.0123(3) 0.4368(5) 0.2053(2) 0.0388(13) Uani 1 1 d . . . . .
C42 C 0.2412(9) 0.9602(13) 0.3955(6) 0.172(6) Uani 1 1 d . U . . .
H42 H 0.249686 1.018264 0.424893 0.207 Uiso 1 1 calc R U . . .
C43 C 0.2502(5) 0.7470(11) 0.3560(5) 0.116(4) Uani 1 1 d . . . . .
H43A H 0.294067 0.705924 0.359544 0.174 Uiso 1 1 calc R U . . .
H43B H 0.233379 0.790874 0.320891 0.174 Uiso 1 1 calc R U . . .
H43C H 0.216805 0.682656 0.358039 0.174 Uiso 1 1 calc R U . . .
C44 C 0.2941(10) 0.8008(10) 0.4546(4) 0.204(9) Uani 1 1 d . . . . .
H44A H 0.283479 0.860197 0.479776 0.307 Uiso 1 1 calc R U . . .
H44B H 0.343640 0.800130 0.461198 0.307 Uiso 1 1 calc R U . . .
H44C H 0.278939 0.715378 0.460383 0.307 Uiso 1 1 calc R U . . .
C55 C 0.4739(3) 0.1235(6) 0.1271(3) 0.0504(16) Uani 1 1 d . . . . .
H55 H 0.425505 0.116951 0.112241 0.060 Uiso 1 1 calc R U . . .
C56 C 0.6217(5) 0.0824(8) 0.0169(4) 0.102(4) Uani 1 1 d . . . . .
H56A H 0.597612 0.113343 0.041275 0.152 Uiso 1 1 calc R U . . .
H56B H 0.590853 0.085332 -0.020848 0.152 Uiso 1 1 calc R U . . .
H56C H 0.661748 0.136238 0.020509 0.152 Uiso 1 1 calc R U . . .
C123 C 0.7552(3) 0.4210(5) 0.1638(2) 0.0300(12) Uani 1 1 d . . . . .
H12A H 0.753842 0.514389 0.159574 0.036 Uiso 1 1 calc R U . . .
H12B H 0.722350 0.397636 0.182841 0.036 Uiso 1 1 calc R U . . .
C124 C 0.8272(3) 0.3820(4) 0.1993(2) 0.0314(12) Uani 1 1 d . . . . .
H12C H 0.828207 0.288709 0.204142 0.038 Uiso 1 1 calc R U . . .
H12D H 0.836937 0.421094 0.235680 0.038 Uiso 1 1 calc R U . . .
C127 C 1.0891(3) 0.5150(5) 0.1564(2) 0.0363(12) Uani 1 1 d . . . . .
H127 H 1.095899 0.547245 0.124438 0.044 Uiso 1 1 calc R U . . .
C128 C 1.1459(3) 0.4974(6) 0.2031(3) 0.0539(17) Uani 1 1 d . . . . .
H128 H 1.190366 0.517808 0.202171 0.065 Uiso 1 1 calc R U . . .
Co1 Co 0.86526(3) -0.03713(5) 0.09808(3) 0.02113(14) Uani 1 1 d . . . . .
N1 N 0.7615(2) 0.4323(3) 0.06986(17) 0.0243(9) Uani 1 1 d . . . . .
N1D N 1.0039(4) 0.6853(7) 0.3057(4) 0.092(2) Uani 1 1 d . . . . .
N2 N 0.8840(2) 0.4195(3) 0.17636(17) 0.0246(9) Uani 1 1 d . . . . .
N3 N 0.8859(2) 0.1564(3) 0.08654(17) 0.0257(9) Uani 1 1 d . . . . .
N4 N 0.8450(2) 0.7657(3) 0.10712(18) 0.0267(9) Uani 1 1 d . . . . .
N5 N 0.6903(2) -0.1126(3) 0.20174(18) 0.0292(10) Uani 1 1 d . . . . .
N6 N 1.0756(3) -0.0018(6) 0.1999(3) 0.0754(19) Uani 1 1 d . . . . .
N7 N 0.8430(2) 0.0113(3) 0.16994(18) 0.0304(10) Uani 1 1 d . . . . .
N8 N 0.6440(3) -0.0474(6) 0.0311(2) 0.0607(15) Uani 1 1 d . . . . .
N9 N 0.2597(3) 0.8391(5) 0.4003(2) 0.0535(14) Uani 1 1 d . . . . .
N11 N 0.9612(2) -0.2052(3) -0.00933(18) 0.0287(10) Uani 1 1 d . . . . .
O1 O 0.85796(17) 0.4976(3) 0.01477(13) 0.0248(7) Uani 1 1 d . . . . .
O2 O 0.96858(17) 0.5079(3) 0.11088(13) 0.0253(7) Uani 1 1 d . . . . .
O3 O 0.68791(18) 0.1608(3) 0.20002(14) 0.0270(7) Uani 1 1 d . . . . .
O4 O 0.7592(2) -0.0030(3) 0.05054(17) 0.0411(9) Uani 1 1 d . . . . .
O5 O 0.89198(19) -0.0868(3) 0.02685(15) 0.0311(8) Uani 1 1 d . . . . .
O6 O 0.97252(18) -0.0697(3) 0.14294(16) 0.0329(8) Uani 1 1 d . . . . .
O7A O 0.2124(11) 0.9855(13) 0.3490(8) 0.328(8) Uani 1 1 d . U . . .
O8A O 0.9081(3) 0.5787(5) 0.3107(3) 0.0839(18) Uani 1 1 d . . . . .
Ru1 Ru 0.86647(2) 0.46228(3) 0.09438(2) 0.01783(10) Uani 1 1 d . . . . .
Ru2 Ru 0.750000 0.02649(5) 0.250000 0.02222(13) Uani 1 2 d S T P . .
Cl1 Cl 0.500000 0.500000 0.000000 0.1277(15) Uani 1 2 d DS U P . .
O11 O 0.5487(5) 0.5407(12) -0.0243(5) 0.119(4) Uani 0.5 1 d D U P . .
O12 O 0.4392(4) 0.4494(13) -0.0444(4) 0.139(4) Uani 0.5 1 d D U P . .
O13 O 0.5234(7) 0.4047(11) 0.0404(5) 0.187(5) Uani 0.5 1 d D U P . .
O14 O 0.4736(6) 0.6100(9) 0.0222(6) 0.145(4) Uani 0.5 1 d D U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N4 1.137(5) . ?
C1 Ru1 2.062(4) . ?
C1A C6 1.396(8) . ?
C1A C2A 1.431(7) . ?
C1A C8 1.440(7) . ?
C1B O1 1.305(6) . ?
C1B C2B 1.403(7) . ?
C1B C5B 1.431(6) . ?
C1D N1D 1.425(15) . ?
C1D H1D1 0.9600 . ?
C1D H1D2 0.9600 . ?
C1D H1D3 0.9600 . ?
C1Q N2 1.276(7) . ?
C1Q C41 1.447(7) . ?
C1Q H1Q 0.9300 . ?
C2 N3 1.152(5) . ?
C2 Ru1 2.053(4) . ?
C2A O3 1.305(6) . ?
C2A C4A 1.414(7) . ?
C2B C3B 1.376(8) . ?
C2B H2B 0.9300 . ?
C3 N7 1.142(6) . ?
C3 Ru2 2.056(4) . ?
C3B C5 1.383(8) . ?
C3B H3B 0.9300 . ?
C3D O8A 1.248(13) . ?
C3D N1D 1.365(12) . ?
C3D H3D 0.9300 . ?
C4A C34 1.373(8) . ?
C4A H4A 0.9300 . ?
C4B C5 1.369(8) . ?
C4B C5B 1.398(7) . ?
C4B H4B 0.9300 . ?
C4D N6 1.442(11) . ?
C4D H4D1 0.9600 . ?
C4D H4D2 0.9600 . ?
C4D H4D3 0.9600 . ?
C5 H5 0.9300 . ?
C5A N5 1.475(6) . ?
C5A C31 1.512(7) . ?
C5A H5AA 0.9700 . ?
C5A H5AB 0.9700 . ?
C5B C6B 1.422(7) . ?
C5D N6 1.442(12) . ?
C5D H5D1 0.9600 . ?
C5D H5D2 0.9600 . ?
C5D H5D3 0.9600 . ?
C6 C55 1.356(8) . ?
C6 H6 0.9300 . ?
C6B N1 1.291(6) . ?
C6B H6B 0.9300 . ?
C7A O5 1.246(5) . ?
C7A N11 1.313(6) . ?
C7A H7A 0.9300 . ?
C7B N1 1.478(5) . ?
C7B C123 1.503(7) . ?
C7B H7BA 0.9700 . ?
C7B H7BB 0.9700 . ?
C8 N5 1.280(7) . ?
C8 H8 0.9300 . ?
C8A N11 1.460(6) . ?
C8A H8AA 0.9600 . ?
C8A H8AB 0.9600 . ?
C8A H8AC 0.9600 . ?
C9 N11 1.445(7) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C11 O4 1.240(7) . ?
C11 N8 1.307(8) . ?
C11 H11 0.9300 . ?
C12D N1D 1.388(18) . ?
C12D H12E 0.9600 . ?
C12D H12F 0.9600 . ?
C12D H12G 0.9600 . ?
C15 O6 1.217(7) . ?
C15 N6 1.296(8) . ?
C15 H15 0.9300 . ?
C18 C22 1.371(8) . ?
C18 C128 1.387(9) . ?
C18 H18 0.9300 . ?
C22 C41 1.400(8) . ?
C22 H22 0.9300 . ?
C30 N8 1.464(9) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C34 C55 1.398(8) . ?
C34 H34 0.9300 . ?
C40 O2 1.289(6) . ?
C40 C127 1.418(7) . ?
C40 C41 1.417(7) . ?
C42 O7A 1.165(17) . ?
C42 N9 1.299(13) . ?
C42 H42 0.9300 . ?
C43 N9 1.439(10) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 N9 1.387(11) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C55 H55 0.9300 . ?
C56 N8 1.423(10) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C123 C124 1.497(7) . ?
C123 H12A 0.9700 . ?
C123 H12B 0.9700 . ?
C124 N2 1.497(6) . ?
C124 H12C 0.9700 . ?
C124 H12D 0.9700 . ?
C127 C128 1.369(8) . ?
C127 H127 0.9300 . ?
C128 H128 0.9300 . ?
Co1 N7 2.079(4) . ?
Co1 N3 2.082(4) . ?
Co1 N4 2.103(4) 1_545 ?
Co1 O5 2.114(3) . ?
Co1 O4 2.121(4) . ?
Co1 O6 2.123(4) . ?
N1 Ru1 2.031(4) . ?
N2 Ru1 2.046(4) . ?
N5 Ru2 2.016(4) . ?
O1 Ru1 2.009(3) . ?
O2 Ru1 2.023(3) . ?
O3 Ru2 2.019(3) . ?
Cl1 O11 1.385(4) . ?
Cl1 O11 1.385(4) 3_665 ?
Cl1 O13 1.391(4) . ?
Cl1 O13 1.391(4) 3_665 ?
Cl1 O14 1.445(4) 3_665 ?
Cl1 O14 1.445(4) . ?
Cl1 O12 1.469(4) . ?
Cl1 O12 1.469(4) 3_665 ?
O11 O13 1.490(10) 3_665 ?
O11 O14 1.625(10) 3_665 ?
O11 O12 1.687(10) 3_665 ?
O12 O13 1.673(10) 3_665 ?
O12 O14 1.776(10) 3_665 ?
O13 O14 1.619(10) 3_665 ?

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
_geom_angle_publ_flag
N4 C1 Ru1 173.4(4) . . ?
C6 C1A C2A 119.2(5) . . ?
C6 C1A C8 118.2(5) . . ?
C2A C1A C8 122.1(5) . . ?
O1 C1B C2B 118.8(4) . . ?
O1 C1B C5B 123.3(4) . . ?
C2B C1B C5B 117.8(5) . . ?
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 129.2(5) . . ?
N2 C1Q H1Q 115.4 . . ?
C41 C1Q H1Q 115.4 . . ?
N3 C2 Ru1 171.0(4) . . ?
O3 C2A C4A 118.6(4) . . ?
O3 C2A C1A 124.4(4) . . ?
C4A C2A C1A 116.9(5) . . ?
C3B C2B C1B 121.5(5) . . ?
C3B C2B H2B 119.3 . . ?
C1B C2B H2B 119.3 . . ?
N7 C3 Ru2 171.9(4) . . ?
C2B C3B C5 120.9(5) . . ?
C2B C3B H3B 119.6 . . ?
C5 C3B H3B 119.6 . . ?
O8A C3D N1D 120.1(11) . . ?
O8A C3D H3D 119.9 . . ?
N1D C3D H3D 119.9 . . ?
C34 C4A C2A 121.5(5) . . ?
C34 C4A H4A 119.3 . . ?
C2A C4A H4A 119.3 . . ?
C5 C4B C5B 122.8(5) . . ?
C5 C4B H4B 118.6 . . ?
C5B C4B H4B 118.6 . . ?
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 118.7(6) . . ?
C4B C5 H5 120.6 . . ?
C3B C5 H5 120.6 . . ?
N5 C5A C31 112.8(5) . . ?
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 118.8(5) . . ?
C4B C5B C1B 118.2(5) . . ?
C6B C5B C1B 122.8(5) . . ?
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 122.8(5) . . ?
C55 C6 H6 118.6 . . ?
C1A C6 H6 118.6 . . ?
N1 C6B C5B 127.1(5) . . ?
N1 C6B H6B 116.4 . . ?
C5B C6B H6B 116.4 . . ?
O5 C7A N11 124.4(4) . . ?
O5 C7A H7A 117.8 . . ?
N11 C7A H7A 117.8 . . ?
N1 C7B C123 109.6(4) . . ?
N1 C7B H7BA 109.8 . . ?
C123 C7B H7BA 109.8 . . ?
N1 C7B H7BB 109.8 . . ?
C123 C7B H7BB 109.8 . . ?
H7BA C7B H7BB 108.2 . . ?
N5 C8 C1A 125.8(5) . . ?
N5 C8 H8 117.1 . . ?
C1A C8 H8 117.1 . . ?
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 125.4(6) . . ?
O4 C11 H11 117.3 . . ?
N8 C11 H11 117.3 . . ?
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 125.1(6) . . ?
O6 C15 H15 117.4 . . ?
N6 C15 H15 117.4 . . ?
C22 C18 C128 118.6(6) . . ?
C22 C18 H18 120.7 . . ?
C128 C18 H18 120.7 . . ?
C18 C22 C41 122.5(6) . . ?
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 118.6(6) . 2_655 ?
C5A C31 H31A 107.7 . . ?
C5A C31 H31A 107.7 2_655 . ?
C5A C31 H31B 107.7 . . ?
C5A C31 H31B 107.7 2_655 . ?
H31A C31 H31B 107.1 . . ?
C4A C34 C55 120.9(5) . . ?
C4A C34 H34 119.6 . . ?
C55 C34 H34 119.6 . . ?
O2 C40 C127 119.1(4) . . ?
O2 C40 C41 123.9(4) . . ?
C127 C40 C41 117.0(5) . . ?
C22 C41 C40 119.1(5) . . ?
C22 C41 C1Q 117.2(5) . . ?
C40 C41 C1Q 123.5(5) . . ?
O7A C42 N9 110.2(15) . . ?
O7A C42 H42 124.9 . . ?
N9 C42 H42 124.9 . . ?
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 118.6(6) . . ?
C6 C55 H55 120.7 . . ?
C34 C55 H55 120.7 . . ?
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 114.1(4) . . ?
C124 C123 H12A 108.7 . . ?
C7B C123 H12A 108.7 . . ?
C124 C123 H12B 108.7 . . ?
C7B C123 H12B 108.7 . . ?
H12A C123 H12B 107.6 . . ?
C123 C124 N2 114.5(4) . . ?
C123 C124 H12C 108.6 . . ?
N2 C124 H12C 108.6 . . ?
C123 C124 H12D 108.6 . . ?
N2 C124 H12D 108.6 . . ?
H12C C124 H12D 107.6 . . ?
C128 C127 C40 122.0(5) . . ?
C128 C127 H127 119.0 . . ?
C40 C127 H127 119.0 . . ?
C127 C128 C18 120.7(5) . . ?
C127 C128 H128 119.6 . . ?
C18 C128 H128 119.6 . . ?
N7 Co1 N3 90.21(14) . . ?
N7 Co1 N4 91.81(14) . 1_545 ?
N3 Co1 N4 177.98(15) . 1_545 ?
N7 Co1 O5 177.82(17) . . ?
N3 Co1 O5 89.61(13) . . ?
N4 Co1 O5 88.37(13) 1_545 . ?
N7 Co1 O4 89.70(16) . . ?
N3 Co1 O4 88.40(15) . . ?
N4 Co1 O4 91.52(16) 1_545 . ?
O5 Co1 O4 92.48(15) . . ?
N7 Co1 O6 92.29(16) . . ?
N3 Co1 O6 90.66(15) . . ?
N4 Co1 O6 89.35(15) 1_545 . ?
O5 Co1 O6 85.54(14) . . ?
O4 Co1 O6 177.81(15) . . ?
C6B N1 C7B 117.6(4) . . ?
C6B N1 Ru1 123.3(3) . . ?
C7B N1 Ru1 118.8(3) . . ?
C3D N1D C12D 114.5(16) . . ?
C3D N1D C1D 122.2(11) . . ?
C12D N1D C1D 123.3(15) . . ?
C1Q N2 C124 113.2(4) . . ?
C1Q N2 Ru1 123.1(3) . . ?
C124 N2 Ru1 123.4(3) . . ?
C2 N3 Co1 160.6(3) . . ?
C1 N4 Co1 158.5(4) . 1_565 ?
C8 N5 C5A 117.8(4) . . ?
C8 N5 Ru2 124.1(3) . . ?
C5A N5 Ru2 118.0(4) . . ?
C15 N6 C5D 122.7(8) . . ?
C15 N6 C4D 120.7(7) . . ?
C5D N6 C4D 116.1(9) . . ?
C3 N7 Co1 160.7(4) . . ?
C11 N8 C56 121.3(7) . . ?
C11 N8 C30 121.3(6) . . ?
C56 N8 C30 117.5(6) . . ?
C42 N9 C44 113.9(9) . . ?
C42 N9 C43 126.9(9) . . ?
C44 N9 C43 119.2(8) . . ?
C7A N11 C9 121.5(4) . . ?
C7A N11 C8A 121.0(4) . . ?
C9 N11 C8A 117.4(4) . . ?
C1B O1 Ru1 124.2(3) . . ?
C40 O2 Ru1 128.3(3) . . ?
C2A O3 Ru2 122.5(3) . . ?
C11 O4 Co1 124.9(4) . . ?
C7A O5 Co1 120.2(3) . . ?
C15 O6 Co1 122.9(3) . . ?
O1 Ru1 O2 85.13(13) . . ?
O1 Ru1 N1 88.76(14) . . ?
O2 Ru1 N1 172.87(14) . . ?
O1 Ru1 N2 174.76(14) . . ?
O2 Ru1 N2 90.61(14) . . ?
N1 Ru1 N2 95.68(16) . . ?
O1 Ru1 C2 92.83(15) . . ?
O2 Ru1 C2 93.52(15) . . ?
N1 Ru1 C2 90.44(16) . . ?
N2 Ru1 C2 84.38(16) . . ?
O1 Ru1 C1 88.84(15) . . ?
O2 Ru1 C1 86.95(15) . . ?
N1 Ru1 C1 89.26(16) . . ?
N2 Ru1 C1 93.98(16) . . ?
C2 Ru1 C1 178.29(17) . . ?
N5 Ru2 N5 89.2(2) . 2_655 ?
N5 Ru2 O3 177.93(17) . 2_655 ?
N5 Ru2 O3 88.77(14) 2_655 2_655 ?
N5 Ru2 O3 88.77(14) . . ?
N5 Ru2 O3 177.93(16) 2_655 . ?
O3 Ru2 O3 93.30(19) 2_655 . ?
N5 Ru2 C3 89.25(17) . . ?
N5 Ru2 C3 89.67(17) 2_655 . ?
O3 Ru2 C3 90.63(16) 2_655 . ?
O3 Ru2 C3 90.41(16) . . ?
N5 Ru2 C3 89.67(17) . 2_655 ?
N5 Ru2 C3 89.25(17) 2_655 2_655 ?
O3 Ru2 C3 90.41(16) 2_655 2_655 ?
O3 Ru2 C3 90.63(16) . 2_655 ?
C3 Ru2 C3 178.5(2) . 2_655 ?
O11 Cl1 O11 180.0 . 3_665 ?
O11 Cl1 O13 115.1(4) . . ?
O11 Cl1 O13 64.9(4) 3_665 . ?
O11 Cl1 O13 64.9(4) . 3_665 ?
O11 Cl1 O13 115.1(4) 3_665 3_665 ?
O13 Cl1 O13 180.0 . 3_665 ?
O11 Cl1 O14 70.1(4) . 3_665 ?
O11 Cl1 O14 109.9(4) 3_665 3_665 ?
O13 Cl1 O14 69.6(4) . 3_665 ?
O13 Cl1 O14 110.4(4) 3_665 3_665 ?
O11 Cl1 O14 109.9(4) . . ?
O11 Cl1 O14 70.1(4) 3_665 . ?
O13 Cl1 O14 110.4(4) . . ?
O13 Cl1 O14 69.6(4) 3_665 . ?
O14 Cl1 O14 180.0 3_665 . ?
O11 Cl1 O12 107.6(4) . . ?
O11 Cl1 O12 72.4(4) 3_665 . ?
O13 Cl1 O12 108.4(4) . . ?
O13 Cl1 O12 71.6(4) 3_665 . ?
O14 Cl1 O12 75.1(4) 3_665 . ?
O14 Cl1 O12 104.9(4) . . ?
O11 Cl1 O12 72.4(4) . 3_665 ?
O11 Cl1 O12 107.6(4) 3_665 3_665 ?
O13 Cl1 O12 71.6(4) . 3_665 ?
O13 Cl1 O12 108.4(4) 3_665 3_665 ?
O14 Cl1 O12 104.9(4) 3_665 3_665 ?
O14 Cl1 O12 75.1(4) . 3_665 ?
O12 Cl1 O12 180.0 . 3_665 ?
Cl1 O11 O13 57.7(3) . 3_665 ?
Cl1 O11 O14 56.7(3) . 3_665 ?
O13 O11 O14 96.6(5) 3_665 3_665 ?
Cl1 O11 O12 56.1(3) . 3_665 ?
O13 O11 O12 93.6(5) 3_665 3_665 ?
O14 O11 O12 88.4(4) 3_665 3_665 ?
Cl1 O12 O13 52.0(3) . 3_665 ?
Cl1 O12 O11 51.5(3) . 3_665 ?
O13 O12 O11 88.3(5) 3_665 3_665 ?
Cl1 O12 O14 51.8(3) . 3_665 ?
O13 O12 O14 84.8(4) 3_665 3_665 ?
O11 O12 O14 84.0(4) 3_665 3_665 ?
Cl1 O13 O11 57.3(3) . 3_665 ?
Cl1 O13 O14 56.8(3) . 3_665 ?
O11 O13 O14 96.3(5) 3_665 3_665 ?
Cl1 O13 O12 56.4(3) . 3_665 ?
O11 O13 O12 93.3(5) 3_665 3_665 ?
O14 O13 O12 89.1(4) 3_665 3_665 ?
Cl1 O14 O13 53.6(3) . 3_665 ?
Cl1 O14 O11 53.2(3) . 3_665 ?
O13 O14 O11 92.4(5) 3_665 3_665 ?
Cl1 O14 O12 53.1(3) . 3_665 ?
O13 O14 O12 86.1(4) 3_665 3_665 ?
O11 O14 O12 85.1(4) 3_665 3_665 ?

_refine_diff_density_max         0.987
_refine_diff_density_min         -1.052
_refine_diff_density_rms         0.091

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shi_3147_maan
_database_code_depnum_ccdc_archive 'CCDC 1907936'
loop_
_audit_author_name
_audit_author_address
'Augustin Madalan'
;University of Bucharest
Romania
;
_audit_update_record             
;
2019-05-15 deposited with the CCDC.	2019-06-04 downloaded from the CCDC.
;
_audit_creation_date             2019-05-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   14.1723(4)
_cell_length_b                   41.9114(12)
_cell_length_c                   13.5236(4)
_cell_angle_alpha                90
_cell_angle_beta                 111.873(3)
_cell_angle_gamma                90
_cell_volume                     7454.5(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1985
_cell_measurement_temperature    159.95(10)
_cell_measurement_theta_max      25.45
_cell_measurement_theta_min      3.50
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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_absorpt_special_details   ?
_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_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_ambient_temperature      159.95(10)
_diffrn_detector_area_resol_mean ?
_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_source                   ?
_diffrn_standards_decay_%        'not applied'
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10469
_reflns_number_total             13161
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         1.013
_refine_diff_density_min         -1.327
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0897
_refine_ls_R_factor_gt           0.0668
_refine_ls_restrained_S_all      1.103
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
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_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
_geom_angle_publ_flag
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_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
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) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_crystal3_ru146
_database_code_depnum_ccdc_archive 'CCDC 1907939'
loop_
_audit_author_name
_audit_author_address
'Augustin Madalan'
;University of Bucharest
Romania
;
_audit_update_record             
;
2019-05-15 deposited with the CCDC.	2019-06-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C87 H118 Cl Mn2 N22 O20 Ru3'
_chemical_formula_weight         2240.57

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/n'
_space_group_name_Hall           '-P 2yac'

_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'

_cell_length_a                   20.2861(3)
_cell_length_b                   10.4360(4)
_cell_length_c                   25.5399(5)
_cell_angle_alpha                90
_cell_angle_beta                 109.437(6)
_cell_angle_gamma                90
_cell_volume                     5098.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    24130
_cell_measurement_theta_min      2.13
_cell_measurement_theta_max      27.42

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_F_000             2306
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    0.776
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8332
_exptl_absorpt_correction_T_max  0.9127
_exptl_absorpt_process_details   
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'STOE-IPDS II'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            55059
_diffrn_reflns_av_unetI/netI     0.1346
_diffrn_reflns_av_R_equivalents  0.1931
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.951
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             8965
_reflns_number_gt                4354
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       X-Area
_computing_cell_refinement       X-Area
_computing_data_reduction        X-Area
_computing_structure_solution    'SIR-92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0732P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8965
_refine_ls_number_parameters     635
_refine_ls_number_restraints     40
_refine_ls_R_factor_all          0.1482
_refine_ls_R_factor_gt           0.0617
_refine_ls_wR_factor_ref         0.1613
_refine_ls_wR_factor_gt          0.1279
_refine_ls_goodness_of_fit_ref   0.918
_refine_ls_restrained_S_all      0.927
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.8502(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 . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
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 ?

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
_geom_angle_publ_flag
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 ?

_refine_diff_density_max         1.225
_refine_diff_density_min         -0.975
_refine_diff_density_rms         0.112

