data_JA_1a
_audit_creation_date             2017-10-25
_audit_creation_method           
;
Olex2 1.2
(compiled Aug 10 2017 17:28:52 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_publ_contact_author_address     ?
_publ_contact_author_email       ?
_publ_contact_author_id_orcid    ?
_publ_contact_author_phone       ?
_publ_section_acknowledgements 
;
The Advanced Light Source is supported by the Director,
 Office of Science, Office of Basic Energy Sciences, of the 
U.S. Department of Energy under Contract No. DE-AC02-05CH11231.
;
_publ_section_references         
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C23 H27 Co3 N3 O13 Ru), 2.98(C H2 Cl2)'
_chemical_formula_sum            'C48.97 H59.94 Cl5.94 Co6 N6 O26 Ru2'
_chemical_formula_weight         1915.02
_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 0.0040 0.0020
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'
H H 0.0000 0.0000
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'
Cl Cl 0.1484 0.1585
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'
Co Co 0.3480 1.1400
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'
N N 0.0080 0.0040
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'
O O 0.0130 0.0070
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'
Ru Ru -1.0020 0.9830 '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                   15.1378(8)
_cell_length_b                   19.5659(9)
_cell_length_c                   23.2044(11)
_cell_angle_alpha                90
_cell_angle_beta                 96.458(3)
_cell_angle_gamma                90
_cell_volume                     6829.2(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9907
_cell_measurement_temperature    100
_cell_measurement_theta_max      36.166
_cell_measurement_theta_min      2.236
_shelx_estimated_absorpt_T_max   0.897
_shelx_estimated_absorpt_T_min   0.808
_exptl_absorpt_coefficient_mu    2.658
_exptl_absorpt_correction_T_max  0.897
_exptl_absorpt_correction_T_min  0.753
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.1589 before and 0.0699 after correction.
 The Ratio of minimum to maximum transmission not present.
 The λ/2 correction factor is Not present
 
For component 2:
 wR2(int) was 0.1858 before and 0.0734 after correction.
 The Ratio of minimum to maximum transmission is 0.84.
 The λ/2 correction factor is Not present

Final HKLF 4 output contains 172902 reflections, Rint = 0.1629
 (68498 with I > 3sig(I), Rint = 0.0990)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.863
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rod
_exptl_crystal_F_000             3819
_exptl_crystal_size_max          0.084
_exptl_crystal_size_mid          0.056
_exptl_crystal_size_min          0.042
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1629
_diffrn_reflns_av_unetI/netI     0.1131
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            25396
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        27.706
_diffrn_reflns_theta_max         36.210
_diffrn_reflns_theta_min         1.476
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 7.39
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 with PHOTON II detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7749
_diffrn_source                   
;
Advanced Light Source, station 11.3.1
;
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                21029
_reflns_number_total             25396
_reflns_special_details          
;
 _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       'SAINT V8.38A (Bruker-AXS, Madison WI, 2016)'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'SAINT V8.38A (Bruker-AXS, Madison WI, 2016)'
_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         2.195
_refine_diff_density_min         -1.791
_refine_diff_density_rms         0.333
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     931
_refine_ls_number_reflns         25396
_refine_ls_number_restraints     126
_refine_ls_R_factor_all          0.1173
_refine_ls_R_factor_gt           0.0870
_refine_ls_restrained_S_all      1.078
_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)+(0.0513P)²+118.3783P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1932
_refine_ls_wR_factor_ref         0.2117
_refine_special_details          
;
Thermal parameters were refined anisotropically for all non-hydrogen atoms. 
Hydrogen atoms were placed in ideal positions and refined using the riding model. 
Refined as a 2-component twin.

Atomic displacement parameter restraints (RIGU and SIMU) were used on the disordered CH2Cl2 solvent molecules to obtain a stable refinement. Without these restraints, anisotropic refinement resulted in several non-positive definite atoms.
Distance restraints (DFIX) were used for the C-Cl (1.729 angstroms) and Cl-Cl (2.874 angstroms) distances in some of the CH2Cl2 solvent molecules. 

;
_vrf_PLAT214_twin4
;
PROBLEM: Atom C46     (Anion/Solvent) ADP max/min Ratio          5.7 prolat
RESPONSE: This carbon atom corresponds to a disordered CH2Cl2 solvent molecule.
The large ratio in the displacement parameters likely arises from the disorder.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.4818(11)
 0.5182(11)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 Cl10-C49 = Cl9-C49
 1.729 with sigma of 0.02
 Cl4-C46 = Cl3-C46
 1.729 with sigma of 0.02
 Cl3-Cl4
 2.874 with sigma of 0.02
 Cl5-Cl6A
 2.874 with sigma of 0.02
 Cl6A-C47 = Cl5-C47
 1.729 with sigma of 0.02
 Cl6B-C47
 1.729 with sigma of 0.02
 Cl10-Cl9
 2.874 with sigma of 0.02
 Cl8-C48
 1.729 with sigma of 0.02
 Cl7-C48
 1.729 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
C47 \\sim Cl6B \\sim Cl6A \\sim Cl5 \\sim C48 \\sim Cl8 \\sim Cl7: within 2A
with sigma of 0.02 and sigma for terminal atoms of 0.08
5. Rigid body (RIGU) restrains
 Cl10, C49, Cl9
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C46, Cl3, Cl4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl5, C47, Cl6A, Cl6B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl8, C48
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl8, C48, Cl7
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(Cl8)=Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(Cl7)=1-FVAR(1)
 Sof(H47C)=Sof(H47D)=Sof(Cl6B)=0.37*FVAR(2)
 Sof(Cl6A)=Sof(H47A)=Sof(H47B)=0.63*FVAR(2)
 Sof(Cl5)=Sof(C47)=FVAR(1)
 Sof(Cl9)=Sof(Cl10)=Sof(C49)=Sof(H49A)=Sof(H49B)=FVAR(2)
 Sof(Cl4)=Sof(Cl3)=Sof(C46)=Sof(H46A)=Sof(H46B)=FVAR(3)
7.a Secondary CH2 refined with riding coordinates:
 C45(H45A,H45B), C47(H47A,H47B), C47(H47C,H47D), C49(H49A,H49B), C46(H46A,
 H46B), C48(H48A,H48B)
7.b Aromatic/amide H refined with riding coordinates:
 C33(H33), C34(H34), C6(H6), C1(H1), C38(H38), C8(H8), C10(H10), C31(H31),
 C5(H5), C29(H29), C37(H37), C36(H36), C24(H24), C11(H11), C30(H30), C7(H7),
 C9(H9), C2(H2), C3(H3), C32(H32), C25(H25), C4(H4), C35(H35), C12(H12),
 C15(H15), C14(H14), C13(H13), C28(H28), C26(H26), C27(H27)
7.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C42(H42A,H42B,H42C), C020(H02A,H02B,H02C), C19(H19A,H19B,
 H19C), C23(H23A,H23B,H23C), C21(H21A,H21B,H21C), C40(H40A,H40B,H40C), C44(H44A,
 H44B,H44C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'dual space'
_atom_sites_solution_secondary   'diffmap'
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 0.41614(4) 0.54874(3) 0.32151(2) 0.00882(10) Uani 1 1 d . . . . .
Ru2 Ru 0.88805(4) 0.33876(3) 0.18365(3) 0.01096(11) Uani 1 1 d . . . . .
Co1 Co 0.33633(7) 0.42591(5) 0.27949(4) 0.00896(17) Uani 1 1 d . . . . .
Co2 Co 0.48382(7) 0.42307(5) 0.36549(4) 0.00859(17) Uani 1 1 d . . . . .
Co3 Co 0.31954(7) 0.45928(5) 0.39140(4) 0.00994(17) Uani 1 1 d . . . . .
Co5 Co 0.94517(7) 0.46391(5) 0.14336(4) 0.01069(18) Uani 1 1 d . . . . .
Co6 Co 0.82662(7) 0.46096(5) 0.22875(4) 0.01044(18) Uani 1 1 d . . . . .
Co4 Co 0.76964(7) 0.43401(5) 0.11601(4) 0.01139(18) Uani 1 1 d . . . . .
Cl2 Cl 0.1563(2) 0.65899(19) 0.04709(16) 0.0510(8) Uani 1 1 d . . . . .
Cl1 Cl -0.0141(3) 0.7167(2) 0.0075(2) 0.0714(14) Uani 1 1 d . . . . .
O3 O 0.4541(4) 0.4588(3) 0.2901(2) 0.0107(9) Uani 1 1 d . . . . .
O16 O 0.9399(4) 0.4265(3) 0.2183(2) 0.0117(9) Uani 1 1 d . . . . .
O4 O 0.4310(4) 0.5014(3) 0.3955(2) 0.0096(9) Uani 1 1 d . . . . .
O5 O 0.3697(3) 0.3884(3) 0.3520(2) 0.0089(9) Uani 1 1 d . . . . .
O8 O 0.2168(4) 0.3930(3) 0.2813(2) 0.0130(10) Uani 1 1 d . . . . .
O2 O 0.3016(4) 0.5044(3) 0.3195(2) 0.0111(9) Uani 1 1 d . . . . .
O21 O 0.7075(4) 0.4976(3) 0.2284(2) 0.0134(10) Uani 1 1 d . . . . .
O6 O 0.3829(4) 0.5712(3) 0.2319(2) 0.0123(9) Uani 1 1 d . . . . .
O18 O 0.8779(4) 0.3882(3) 0.1113(2) 0.0105(9) Uani 1 1 d . . . . .
O20 O 0.8225(4) 0.4111(3) 0.3005(2) 0.0155(10) Uani 1 1 d . . . . .
O17 O 0.8364(4) 0.5010(3) 0.1571(2) 0.0137(10) Uani 1 1 d . . . . .
O7 O 0.3092(4) 0.4733(3) 0.2066(2) 0.0127(10) Uani 1 1 d . . . . .
O23 O 0.7823(4) 0.4856(3) 0.0473(2) 0.0149(10) Uani 1 1 d . . . . .
O13 O 0.5556(4) 0.5664(3) 0.3299(2) 0.0116(9) Uani 1 1 d . . . . .
O19 O 0.8875(4) 0.3139(3) 0.2728(3) 0.0156(10) Uani 1 1 d . . . . .
O12 O 0.5973(4) 0.4685(3) 0.3776(2) 0.0126(10) Uani 1 1 d . . . . .
O24 O 0.9314(4) 0.5040(3) 0.0663(3) 0.0168(11) Uani 1 1 d . . . . .
O11 O 0.4939(4) 0.3857(3) 0.4437(2) 0.0123(10) Uani 1 1 d . . . . .
O15 O 0.7755(4) 0.3854(3) 0.1860(2) 0.0120(9) Uani 1 1 d . . . . .
O22 O 0.6645(4) 0.4812(3) 0.1325(3) 0.0166(11) Uani 1 1 d . . . . .
O9 O 0.2053(4) 0.4156(3) 0.3754(2) 0.0136(10) Uani 1 1 d . . . . .
O1 O 0.4046(4) 0.6347(3) 0.3339(3) 0.0167(11) Uani 1 1 d . . . . .
O25 O 1.0531(4) 0.4164(3) 0.1316(3) 0.0137(10) Uani 1 1 d . . . . .
O26 O 1.0228(4) 0.3164(3) 0.1759(3) 0.0144(10) Uani 1 1 d . . . . .
N5 N 1.0145(4) 0.5406(3) 0.1742(3) 0.0121(11) Uani 1 1 d . . . . .
N1 N 0.3682(4) 0.3451(3) 0.2389(3) 0.0119(11) Uani 1 1 d . . . . .
O10 O 0.3534(4) 0.4120(3) 0.4626(2) 0.0146(10) Uani 1 1 d . . . . .
O14 O 0.8672(4) 0.2533(3) 0.1700(3) 0.0177(11) Uani 1 1 d . . . . .
N3 N 0.2716(4) 0.5362(3) 0.4319(3) 0.0123(11) Uani 1 1 d . . . . .
N2 N 0.5416(4) 0.3445(3) 0.3344(3) 0.0113(11) Uani 1 1 d . . . . .
N4 N 0.6988(5) 0.3638(4) 0.0718(3) 0.0164(13) Uani 1 1 d . . . . .
N6 N 0.8758(5) 0.5398(4) 0.2711(3) 0.0146(12) Uani 1 1 d . . . . .
C16 C 0.3357(5) 0.5327(4) 0.1974(3) 0.0118(12) Uani 1 1 d . . . . .
C019 C 0.8532(5) 0.3513(4) 0.3091(3) 0.0150(14) Uani 1 1 d . . . . .
C33 C 0.9902(6) 0.6050(4) 0.1597(4) 0.0191(15) Uani 1 1 d . . . . .
H33 H 0.938045 0.612070 0.133610 0.023 Uiso 1 1 calc R . . . .
C18 C 0.1773(5) 0.3922(4) 0.3264(4) 0.0143(13) Uani 1 1 d . . . . .
C34 C 0.9355(6) 0.5327(5) 0.3180(4) 0.0197(15) Uani 1 1 d . . . . .
H34 H 0.954418 0.488016 0.329753 0.024 Uiso 1 1 calc R . . . .
C6 C 0.6022(5) 0.3546(4) 0.2975(4) 0.0144(13) Uani 1 1 d . . . . .
H6 H 0.618096 0.400068 0.288759 0.017 Uiso 1 1 calc R . . . .
C1 C 0.4188(6) 0.3504(4) 0.1948(4) 0.0193(15) Uani 1 1 d . . . . .
H1 H 0.438652 0.394295 0.184388 0.023 Uiso 1 1 calc R . . . .
C38 C 0.8489(7) 0.6022(4) 0.2535(4) 0.0219(17) Uani 1 1 d . . . . .
H38 H 0.806138 0.606925 0.220525 0.026 Uiso 1 1 calc R . . . .
C8 C 0.6198(6) 0.2348(4) 0.2851(4) 0.0171(14) Uani 1 1 d . . . . .
H8 H 0.646929 0.196975 0.268371 0.021 Uiso 1 1 calc R . . . .
C10 C 0.5192(5) 0.2806(4) 0.3471(3) 0.0132(13) Uani 1 1 d . . . . .
H10 H 0.476068 0.273525 0.373220 0.016 Uiso 1 1 calc R . . . .
C39 C 0.8569(6) 0.5095(4) 0.0361(3) 0.0176(15) Uani 1 1 d . . . . .
C22 C 0.6114(5) 0.5264(4) 0.3568(3) 0.0131(13) Uani 1 1 d . . . . .
C31 C 1.1156(6) 0.6502(4) 0.2197(4) 0.0208(16) Uani 1 1 d . . . . .
H31 H 1.150266 0.687613 0.235456 0.025 Uiso 1 1 calc R . . . .
C43 C 0.6537(5) 0.5015(4) 0.1829(4) 0.0170(14) Uani 1 1 d . . . . .
C41 C 1.0723(6) 0.3567(4) 0.1498(3) 0.0144(13) Uani 1 1 d . . . . .
C20 C 0.4323(6) 0.3892(4) 0.4755(3) 0.0134(13) Uani 1 1 d . . . . .
C5 C 0.3394(6) 0.2825(4) 0.2523(4) 0.0195(16) Uani 1 1 d . . . . .
H5 H 0.303106 0.278262 0.282993 0.023 Uiso 1 1 calc R . . . .
C29 C 1.0884(5) 0.5309(4) 0.2104(3) 0.0171(14) Uani 1 1 d . . . . .
H29 H 1.106073 0.485489 0.220506 0.021 Uiso 1 1 calc R . . . .
C17 C 0.3099(7) 0.5608(5) 0.1375(4) 0.0233(18) Uani 1 1 d . . . . .
H17A H 0.291486 0.608564 0.140251 0.035 Uiso 1 1 calc GR . . . .
H17B H 0.260572 0.533939 0.118094 0.035 Uiso 1 1 calc GR . . . .
H17C H 0.360933 0.558103 0.115024 0.035 Uiso 1 1 calc GR . . . .
C37 C 0.8830(7) 0.6613(4) 0.2832(4) 0.0217(16) Uani 1 1 d . . . . .
H37 H 0.864397 0.705575 0.269983 0.026 Uiso 1 1 calc R . . . .
C36 C 0.9440(7) 0.6535(5) 0.3319(4) 0.0254(19) Uani 1 1 d . . . . .
H36 H 0.967450 0.692492 0.352669 0.031 Uiso 1 1 calc R . . . .
C24 C 0.6790(7) 0.3049(5) 0.0949(4) 0.0256(19) Uani 1 1 d . . . . .
H24 H 0.697647 0.297678 0.134897 0.031 Uiso 1 1 calc R . . . .
C11 C 0.3073(5) 0.5528(4) 0.4858(3) 0.0159(14) Uani 1 1 d . . . . .
H11 H 0.353887 0.525647 0.504658 0.019 Uiso 1 1 calc R . . . .
C42 C 1.1639(6) 0.3305(4) 0.1413(4) 0.0185(15) Uani 1 1 d . . . . .
H42A H 1.183819 0.351958 0.106826 0.028 Uiso 1 1 calc GR . . . .
H42B H 1.161635 0.280828 0.136060 0.028 Uiso 1 1 calc GR . . . .
H42C H 1.205510 0.341804 0.175391 0.028 Uiso 1 1 calc GR . . . .
C30 C 1.1406(5) 0.5848(4) 0.2340(4) 0.0152(14) Uani 1 1 d . . . . .
H30 H 1.192804 0.576141 0.259739 0.018 Uiso 1 1 calc R . . . .
C7 C 0.6425(6) 0.3013(4) 0.2718(4) 0.0168(14) Uani 1 1 d . . . . .
H7 H 0.684893 0.309834 0.245426 0.020 Uiso 1 1 calc R . . . .
C9 C 0.5568(6) 0.2249(4) 0.3232(4) 0.0179(15) Uani 1 1 d . . . . .
H9 H 0.539705 0.179967 0.332857 0.021 Uiso 1 1 calc R . . . .
C2 C 0.4430(7) 0.2931(5) 0.1641(4) 0.0258(19) Uani 1 1 d . . . . .
H2 H 0.478754 0.297638 0.133178 0.031 Uiso 1 1 calc R . . . .
C020 C 0.8491(7) 0.3222(5) 0.3685(4) 0.0260(19) Uani 1 1 d . . . . .
H02A H 0.896532 0.288386 0.376807 0.039 Uiso 1 1 calc GR . . . .
H02B H 0.791267 0.300195 0.370151 0.039 Uiso 1 1 calc GR . . . .
H02C H 0.856732 0.358993 0.397260 0.039 Uiso 1 1 calc GR . . . .
C3 C 0.4136(6) 0.2304(5) 0.1798(4) 0.0238(18) Uani 1 1 d . . . . .
H3 H 0.430277 0.190440 0.160384 0.029 Uiso 1 1 calc R . . . .
C19 C 0.0861(6) 0.3607(5) 0.3188(4) 0.0212(16) Uani 1 1 d . . . . .
H19A H 0.044357 0.392213 0.297174 0.032 Uiso 1 1 calc GR . . . .
H19B H 0.066659 0.351716 0.356961 0.032 Uiso 1 1 calc GR . . . .
H19C H 0.087958 0.317691 0.297346 0.032 Uiso 1 1 calc GR . . . .
C23 C 0.7058(5) 0.5506(4) 0.3672(4) 0.0172(14) Uani 1 1 d . . . . .
H23A H 0.745411 0.514994 0.355228 0.026 Uiso 1 1 calc GR . . . .
H23B H 0.720937 0.560484 0.408508 0.026 Uiso 1 1 calc GR . . . .
H23C H 0.712647 0.592190 0.344553 0.026 Uiso 1 1 calc GR . . . .
C32 C 1.0387(6) 0.6617(4) 0.1816(4) 0.0201(15) Uani 1 1 d . . . . .
H32 H 1.019991 0.706785 0.171012 0.024 Uiso 1 1 calc R . . . .
C25 C 0.6328(7) 0.2531(5) 0.0642(5) 0.0262(19) Uani 1 1 d . . . . .
H25 H 0.620687 0.211559 0.083052 0.031 Uiso 1 1 calc R . . . .
C4 C 0.3603(7) 0.2250(4) 0.2235(4) 0.0228(18) Uani 1 1 d . . . . .
H4 H 0.338167 0.181779 0.233698 0.027 Uiso 1 1 calc R . . . .
C21 C 0.4515(7) 0.3621(5) 0.5371(4) 0.0245(18) Uani 1 1 d . . . . .
H21A H 0.462957 0.312837 0.535985 0.037 Uiso 1 1 calc GR . . . .
H21B H 0.400141 0.370610 0.558308 0.037 Uiso 1 1 calc GR . . . .
H21C H 0.503823 0.385365 0.556722 0.037 Uiso 1 1 calc GR . . . .
C40 C 0.8558(8) 0.5490(6) -0.0195(4) 0.030(2) Uani 1 1 d . . . . .
H40A H 0.794443 0.553048 -0.037887 0.045 Uiso 1 1 calc GR . . . .
H40B H 0.891664 0.524998 -0.045765 0.045 Uiso 1 1 calc GR . . . .
H40C H 0.880465 0.594718 -0.011263 0.045 Uiso 1 1 calc GR . . . .
C35 C 0.9707(6) 0.5883(5) 0.3502(4) 0.0243(18) Uani 1 1 d . . . . .
H35 H 1.011954 0.581954 0.383731 0.029 Uiso 1 1 calc R . . . .
C12 C 0.2771(7) 0.6086(5) 0.5140(4) 0.0240(18) Uani 1 1 d . . . . .
H12 H 0.300534 0.617761 0.552938 0.029 Uiso 1 1 calc R . . . .
C15 C 0.2090(5) 0.5778(4) 0.4044(3) 0.0157(13) Uani 1 1 d . . . . .
H15 H 0.184687 0.566857 0.365945 0.019 Uiso 1 1 calc R . . . .
C14 C 0.1795(6) 0.6357(4) 0.4304(4) 0.0190(16) Uani 1 1 d . . . . .
H14 H 0.136113 0.664278 0.409754 0.023 Uiso 1 1 calc R . . . .
C44 C 0.5661(6) 0.5355(5) 0.1898(4) 0.0252(18) Uani 1 1 d . . . . .
H44A H 0.532396 0.507008 0.214376 0.038 Uiso 1 1 calc GR . . . .
H44B H 0.531994 0.541076 0.151647 0.038 Uiso 1 1 calc GR . . . .
H44C H 0.577006 0.580364 0.207937 0.038 Uiso 1 1 calc GR . . . .
C13 C 0.2132(6) 0.6516(4) 0.4863(4) 0.0195(15) Uani 1 1 d . . . . .
H13 H 0.193301 0.690781 0.505251 0.023 Uiso 1 1 calc R . . . .
C28 C 0.6685(12) 0.3732(8) 0.0164(5) 0.058(5) Uani 1 1 d . . . . .
H28 H 0.681435 0.415247 -0.001375 0.069 Uiso 1 1 calc R . . . .
C45 C 0.0519(8) 0.6428(6) 0.0099(6) 0.037(2) Uani 1 1 d . . . . .
H45A H 0.022529 0.605611 0.029493 0.045 Uiso 1 1 calc R . . . .
H45B H 0.058715 0.627672 -0.030117 0.045 Uiso 1 1 calc R . . . .
C26 C 0.6052(9) 0.2619(7) 0.0077(5) 0.042(3) Uani 1 1 d . . . . .
H26 H 0.576906 0.226012 -0.014926 0.050 Uiso 1 1 calc R . . . .
C27 C 0.6192(11) 0.3251(7) -0.0165(5) 0.053(4) Uani 1 1 d . . . . .
H27 H 0.595284 0.335098 -0.055226 0.063 Uiso 1 1 calc R . . . .
Cl5 Cl 0.2147(5) 0.2078(3) 0.3755(3) 0.086(3) Uani 0.722(10) 1 d D U P A .
Cl6A Cl 0.3547(9) 0.2159(6) 0.4657(6) 0.112(6) Uani 0.455(6) 1 d D U P A 1
C47 C 0.2607(18) 0.2583(13) 0.4344(8) 0.104(9) Uani 0.722(10) 1 d D U P . .
H47A H 0.276722 0.304103 0.420692 0.125 Uiso 0.455(6) 1 calc R . P A 1
H47B H 0.217342 0.263997 0.462976 0.125 Uiso 0.455(6) 1 calc R . P A 1
H47C H 0.322041 0.268974 0.426350 0.125 Uiso 0.267(4) 1 calc R . P A 2
H47D H 0.227693 0.302079 0.430828 0.125 Uiso 0.267(4) 1 calc R . P A 2
Cl6B Cl 0.2691(12) 0.2369(9) 0.5084(7) 0.063(4) Uani 0.267(4) 1 d D U P A 2
Cl9 Cl 0.4371(11) 0.0679(6) 0.5497(4) 0.080(5) Uani 0.380(11) 1 d D U P B -1
Cl4 Cl 0.1541(10) 0.3483(9) 0.5259(6) 0.194(9) Uani 0.600(13) 1 d D U P . .
Cl3 Cl 0.0049(10) 0.4195(10) 0.4723(7) 0.201(10) Uani 0.600(13) 1 d D U P . .
Cl10 Cl 0.5167(14) -0.0175(11) 0.4709(9) 0.123(7) Uani 0.380(11) 1 d D U P B -1
C49 C 0.447(3) 0.0537(18) 0.4776(10) 0.099(14) Uani 0.380(11) 1 d D U P B -1
H49A H 0.473239 0.094598 0.460727 0.119 Uiso 0.380(11) 1 calc R . P B -1
H49B H 0.388103 0.045258 0.456239 0.119 Uiso 0.380(11) 1 calc R . P B -1
C46 C 0.1134(16) 0.4268(15) 0.4997(16) 0.205(15) Uani 0.600(13) 1 d D U P . .
H46A H 0.119172 0.460806 0.531484 0.246 Uiso 0.600(13) 1 calc R . P . .
H46B H 0.148801 0.442990 0.469016 0.246 Uiso 0.600(13) 1 calc R . P . .
Cl8 Cl 0.4320(18) 0.1467(9) 0.4354(8) 0.095(7) Uani 0.278(10) 1 d D U P A 3
C48 C 0.340(3) 0.184(2) 0.394(2) 0.095(12) Uani 0.278(10) 1 d D U P A 3
H48A H 0.358730 0.188982 0.354641 0.114 Uiso 0.278(10) 1 calc R . P A 3
H48B H 0.294109 0.147278 0.390387 0.114 Uiso 0.278(10) 1 calc R . P A 3
Cl7 Cl 0.282(3) 0.259(2) 0.4057(17) 0.169(13) Uani 0.278(10) 1 d D U P A 3


_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 Co1 2.8145(11) . ?
Ru1 Co2 2.8109(11) . ?
Ru1 Co3 2.8924(12) . ?
Ru1 O3 2.013(5) . ?
Ru1 O4 1.942(5) . ?
Ru1 O2 1.935(5) . ?
Ru1 O6 2.130(5) . ?
Ru1 O13 2.126(6) . ?
Ru1 O1 1.719(5) . ?
Ru2 Co5 2.7928(12) . ?
Ru2 Co6 2.8098(12) . ?
Ru2 Co4 2.9183(12) . ?
Ru2 O16 2.017(5) . ?
Ru2 O18 1.928(5) . ?
Ru2 O19 2.126(6) . ?
Ru2 O15 1.939(6) . ?
Ru2 O26 2.114(6) . ?
Ru2 O14 1.725(6) . ?
Co1 Co2 2.8227(14) . ?
Co1 Co3 2.7172(14) . ?
Co1 O3 1.886(5) . ?
Co1 O5 1.853(5) . ?
Co1 O8 1.926(6) . ?
Co1 O2 1.900(5) . ?
Co1 O7 1.932(5) . ?
Co1 N1 1.929(6) . ?
Co2 Co3 2.7174(14) . ?
Co2 O3 1.892(5) . ?
Co2 O4 1.898(5) . ?
Co2 O5 1.850(5) . ?
Co2 O12 1.927(6) . ?
Co2 O11 1.946(5) . ?
Co2 N2 1.946(6) . ?
Co3 O4 1.871(6) . ?
Co3 O5 1.869(5) . ?
Co3 O2 1.880(6) . ?
Co3 O9 1.926(6) . ?
Co3 O10 1.912(6) . ?
Co3 N3 1.956(6) . ?
Co5 Co6 2.8196(14) . ?
Co5 Co4 2.7251(15) . ?
Co5 O16 1.897(6) . ?
Co5 O18 1.902(5) . ?
Co5 O17 1.859(6) . ?
Co5 O24 1.942(6) . ?
Co5 O25 1.925(6) . ?
Co5 N5 1.923(7) . ?
Co6 Co4 2.7128(14) . ?
Co6 O16 1.883(6) . ?
Co6 O21 1.940(6) . ?
Co6 O20 1.937(6) . ?
Co6 O17 1.860(6) . ?
Co6 O15 1.897(5) . ?
Co6 N6 1.932(7) . ?
Co4 O18 1.882(5) . ?
Co4 O17 1.853(6) . ?
Co4 O23 1.916(6) . ?
Co4 O15 1.876(6) . ?
Co4 O22 1.915(6) . ?
Co4 N4 1.959(7) . ?
Cl2 C45 1.742(13) . ?
Cl1 C45 1.756(13) . ?
O8 C18 1.262(10) . ?
O21 C43 1.262(10) . ?
O6 C16 1.260(9) . ?
O20 C019 1.265(10) . ?
O7 C16 1.256(9) . ?
O23 C39 1.275(10) . ?
O13 C22 1.263(9) . ?
O19 C019 1.271(10) . ?
O12 C22 1.260(9) . ?
O24 C39 1.264(11) . ?
O11 C20 1.256(10) . ?
O22 C43 1.264(10) . ?
O9 C18 1.255(10) . ?
O25 C41 1.265(9) . ?
O26 C41 1.285(10) . ?
N5 C33 1.343(10) . ?
N5 C29 1.335(10) . ?
N1 C1 1.349(11) . ?
N1 C5 1.348(11) . ?
O10 C20 1.278(10) . ?
N3 C11 1.346(9) . ?
N3 C15 1.353(10) . ?
N2 C6 1.339(10) . ?
N2 C10 1.337(9) . ?
N4 C24 1.319(12) . ?
N4 C28 1.329(13) . ?
N6 C34 1.342(11) . ?
N6 C38 1.336(11) . ?
C16 C17 1.505(11) . ?
C019 C020 1.498(12) . ?
C33 H33 0.9500 . ?
C33 C32 1.395(12) . ?
C18 C19 1.504(12) . ?
C34 H34 0.9500 . ?
C34 C35 1.392(12) . ?
C6 H6 0.9500 . ?
C6 C7 1.377(11) . ?
C1 H1 0.9500 . ?
C1 C2 1.399(12) . ?
C38 H38 0.9500 . ?
C38 C37 1.414(12) . ?
C8 H8 0.9500 . ?
C8 C7 1.388(11) . ?
C8 C9 1.387(12) . ?
C10 H10 0.9500 . ?
C10 C9 1.374(11) . ?
C39 C40 1.503(11) . ?
C22 C23 1.499(11) . ?
C31 H31 0.9500 . ?
C31 C30 1.365(11) . ?
C31 C32 1.399(13) . ?
C43 C44 1.508(12) . ?
C41 C42 1.513(12) . ?
C20 C21 1.523(11) . ?
C5 H5 0.9500 . ?
C5 C4 1.363(12) . ?
C29 H29 0.9500 . ?
C29 C30 1.391(11) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C37 H37 0.9500 . ?
C37 C36 1.385(14) . ?
C36 H36 0.9500 . ?
C36 C35 1.389(13) . ?
C24 H24 0.9500 . ?
C24 C25 1.382(12) . ?
C11 H11 0.9500 . ?
C11 C12 1.377(11) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C30 H30 0.9500 . ?
C7 H7 0.9500 . ?
C9 H9 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.369(14) . ?
C020 H02A 0.9800 . ?
C020 H02B 0.9800 . ?
C020 H02C 0.9800 . ?
C3 H3 0.9500 . ?
C3 C4 1.369(15) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C32 H32 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.343(16) . ?
C4 H4 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C35 H35 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.385(12) . ?
C15 H15 0.9500 . ?
C15 C14 1.381(11) . ?
C14 H14 0.9500 . ?
C14 C13 1.376(11) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C13 H13 0.9500 . ?
C28 H28 0.9500 . ?
C28 C27 1.379(16) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C26 H26 0.9500 . ?
C26 C27 1.384(17) . ?
C27 H27 0.9500 . ?
Cl5 C47 1.765(18) . ?
Cl6A C47 1.735(18) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 H47C 0.9900 . ?
C47 H47D 0.9900 . ?
C47 Cl6B 1.758(18) . ?
Cl9 C49 1.720(19) . ?
Cl4 C46 1.738(19) . ?
Cl3 C46 1.700(17) . ?
Cl10 C49 1.76(2) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
Cl8 C48 1.76(2) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 Cl7 1.75(2) . ?

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
Co1 Ru1 Co3 56.85(3) . . ?
Co2 Ru1 Co1 60.24(3) . . ?
Co2 Ru1 Co3 56.89(3) . . ?
O3 Ru1 Co1 42.03(15) . . ?
O3 Ru1 Co2 42.26(15) . . ?
O3 Ru1 Co3 81.81(15) . . ?
O3 Ru1 O6 82.6(2) . . ?
O3 Ru1 O13 81.6(2) . . ?
O4 Ru1 Co1 84.36(16) . . ?
O4 Ru1 Co2 42.32(15) . . ?
O4 Ru1 Co3 39.74(16) . . ?
O4 Ru1 O3 84.0(2) . . ?
O4 Ru1 O6 162.4(2) . . ?
O4 Ru1 O13 88.9(2) . . ?
O2 Ru1 Co1 42.29(16) . . ?
O2 Ru1 Co2 84.58(16) . . ?
O2 Ru1 Co3 39.98(17) . . ?
O2 Ru1 O3 83.8(2) . . ?
O2 Ru1 O4 79.7(2) . . ?
O2 Ru1 O6 87.5(2) . . ?
O2 Ru1 O13 162.3(2) . . ?
O6 Ru1 Co1 78.02(15) . . ?
O6 Ru1 Co2 124.83(15) . . ?
O6 Ru1 Co3 126.39(16) . . ?
O13 Ru1 Co1 123.58(14) . . ?
O13 Ru1 Co2 77.94(14) . . ?
O13 Ru1 Co3 127.33(15) . . ?
O13 Ru1 O6 100.3(2) . . ?
O1 Ru1 Co1 147.8(2) . . ?
O1 Ru1 Co2 146.6(2) . . ?
O1 Ru1 Co3 115.6(2) . . ?
O1 Ru1 O3 162.6(3) . . ?
O1 Ru1 O4 108.8(3) . . ?
O1 Ru1 O2 109.6(3) . . ?
O1 Ru1 O6 86.8(2) . . ?
O1 Ru1 O13 86.8(3) . . ?
Co5 Ru2 Co6 60.43(3) . . ?
Co5 Ru2 Co4 56.95(3) . . ?
Co6 Ru2 Co4 56.50(3) . . ?
O16 Ru2 Co5 42.77(16) . . ?
O16 Ru2 Co6 42.04(16) . . ?
O16 Ru2 Co4 81.87(16) . . ?
O16 Ru2 O19 81.4(2) . . ?
O16 Ru2 O26 82.8(2) . . ?
O18 Ru2 Co5 42.83(16) . . ?
O18 Ru2 Co6 84.29(15) . . ?
O18 Ru2 Co4 39.42(16) . . ?
O18 Ru2 O16 84.8(2) . . ?
O18 Ru2 O19 162.4(2) . . ?
O18 Ru2 O15 78.7(2) . . ?
O18 Ru2 O26 90.8(2) . . ?
O19 Ru2 Co5 124.16(16) . . ?
O19 Ru2 Co6 78.14(16) . . ?
O19 Ru2 Co4 126.87(17) . . ?
O15 Ru2 Co5 84.46(17) . . ?
O15 Ru2 Co6 42.33(16) . . ?
O15 Ru2 Co4 39.31(17) . . ?
O15 Ru2 O16 83.8(2) . . ?
O15 Ru2 O19 88.9(2) . . ?
O15 Ru2 O26 163.6(2) . . ?
O26 Ru2 Co5 79.33(16) . . ?
O26 Ru2 Co6 124.80(16) . . ?
O26 Ru2 Co4 128.81(16) . . ?
O26 Ru2 O19 98.3(2) . . ?
O14 Ru2 Co5 147.8(2) . . ?
O14 Ru2 Co6 146.3(2) . . ?
O14 Ru2 Co4 115.6(2) . . ?
O14 Ru2 O16 162.5(3) . . ?
O14 Ru2 O18 109.3(3) . . ?
O14 Ru2 O19 86.3(3) . . ?
O14 Ru2 O15 108.5(3) . . ?
O14 Ru2 O26 86.7(3) . . ?
Ru1 Co1 Co2 59.82(3) . . ?
Co3 Co1 Ru1 63.02(3) . . ?
Co3 Co1 Co2 58.71(4) . . ?
O3 Co1 Ru1 45.61(16) . . ?
O3 Co1 Co2 41.72(16) . . ?
O3 Co1 Co3 88.99(17) . . ?
O3 Co1 O8 171.3(2) . . ?
O3 Co1 O2 88.3(2) . . ?
O3 Co1 O7 93.1(2) . . ?
O3 Co1 N1 93.4(3) . . ?
O5 Co1 Ru1 87.79(16) . . ?
O5 Co1 Co2 40.29(16) . . ?
O5 Co1 Co3 43.36(16) . . ?
O5 Co1 O3 82.0(2) . . ?
O5 Co1 O8 90.5(2) . . ?
O5 Co1 O2 86.5(2) . . ?
O5 Co1 O7 173.9(2) . . ?
O5 Co1 N1 93.5(3) . . ?
O8 Co1 Ru1 130.25(18) . . ?
O8 Co1 Co2 130.45(17) . . ?
O8 Co1 Co3 82.58(17) . . ?
O8 Co1 O7 94.1(2) . . ?
O8 Co1 N1 91.3(3) . . ?
O2 Co1 Ru1 43.26(17) . . ?
O2 Co1 Co2 84.86(17) . . ?
O2 Co1 Co3 43.74(17) . . ?
O2 Co1 O8 87.0(2) . . ?
O2 Co1 O7 89.8(2) . . ?
O2 Co1 N1 178.3(3) . . ?
O7 Co1 Ru1 86.21(17) . . ?
O7 Co1 Co2 134.56(18) . . ?
O7 Co1 Co3 133.44(17) . . ?
N1 Co1 Ru1 138.4(2) . . ?
N1 Co1 Co2 96.2(2) . . ?
N1 Co1 Co3 136.0(2) . . ?
N1 Co1 O7 90.4(3) . . ?
Ru1 Co2 Co1 59.94(3) . . ?
Co3 Co2 Ru1 63.07(3) . . ?
Co3 Co2 Co1 58.70(4) . . ?
O3 Co2 Ru1 45.70(16) . . ?
O3 Co2 Co1 41.58(16) . . ?
O3 Co2 Co3 88.87(17) . . ?
O3 Co2 O4 88.6(2) . . ?
O3 Co2 O12 94.6(2) . . ?
O3 Co2 O11 170.8(2) . . ?
O3 Co2 N2 91.1(2) . . ?
O4 Co2 Ru1 43.54(15) . . ?
O4 Co2 Co1 84.91(16) . . ?
O4 Co2 Co3 43.46(17) . . ?
O4 Co2 O12 88.8(2) . . ?
O4 Co2 O11 87.3(2) . . ?
O4 Co2 N2 178.1(3) . . ?
O5 Co2 Ru1 87.96(16) . . ?
O5 Co2 Co1 40.37(16) . . ?
O5 Co2 Co3 43.34(16) . . ?
O5 Co2 O3 81.9(2) . . ?
O5 Co2 O4 86.3(2) . . ?
O5 Co2 O12 174.0(2) . . ?
O5 Co2 O11 89.7(2) . . ?
O5 Co2 N2 95.6(3) . . ?
O12 Co2 Ru1 86.13(16) . . ?
O12 Co2 Co1 135.72(17) . . ?
O12 Co2 Co3 132.12(17) . . ?
O12 Co2 O11 93.5(2) . . ?
O12 Co2 N2 89.3(3) . . ?
O11 Co2 Ru1 130.87(16) . . ?
O11 Co2 Co1 129.76(18) . . ?
O11 Co2 Co3 82.51(17) . . ?
O11 Co2 N2 93.3(2) . . ?
N2 Co2 Ru1 135.80(19) . . ?
N2 Co2 Co1 96.10(19) . . ?
N2 Co2 Co3 138.4(2) . . ?
Co1 Co3 Ru1 60.13(3) . . ?
Co1 Co3 Co2 62.58(4) . . ?
Co2 Co3 Ru1 60.05(3) . . ?
O4 Co3 Ru1 41.57(15) . . ?
O4 Co3 Co1 88.50(16) . . ?
O4 Co3 Co2 44.25(16) . . ?
O4 Co3 O2 83.0(2) . . ?
O4 Co3 O9 171.8(2) . . ?
O4 Co3 O10 91.0(2) . . ?
O4 Co3 N3 91.0(3) . . ?
O5 Co3 Ru1 85.18(16) . . ?
O5 Co3 Co1 42.88(16) . . ?
O5 Co3 Co2 42.78(16) . . ?
O5 Co3 O4 86.5(2) . . ?
O5 Co3 O2 86.6(2) . . ?
O5 Co3 O9 88.9(2) . . ?
O5 Co3 O10 88.8(2) . . ?
O5 Co3 N3 177.4(3) . . ?
O2 Co3 Ru1 41.40(17) . . ?
O2 Co3 Co1 44.32(16) . . ?
O2 Co3 Co2 88.31(17) . . ?
O2 Co3 O9 90.0(2) . . ?
O2 Co3 O10 172.6(3) . . ?
O2 Co3 N3 92.3(2) . . ?
O9 Co3 Ru1 131.25(17) . . ?
O9 Co3 Co1 83.54(17) . . ?
O9 Co3 Co2 131.71(18) . . ?
O9 Co3 N3 93.4(3) . . ?
O10 Co3 Ru1 132.37(19) . . ?
O10 Co3 Co1 131.64(18) . . ?
O10 Co3 Co2 84.38(18) . . ?
O10 Co3 O9 95.7(3) . . ?
O10 Co3 N3 92.0(3) . . ?
N3 Co3 Ru1 92.4(2) . . ?
N3 Co3 Co1 136.32(19) . . ?
N3 Co3 Co2 134.8(2) . . ?
Ru2 Co5 Co6 60.08(3) . . ?
Co4 Co5 Ru2 63.84(3) . . ?
Co4 Co5 Co6 58.55(4) . . ?
O16 Co5 Ru2 46.23(16) . . ?
O16 Co5 Co6 41.56(17) . . ?
O16 Co5 Co4 89.43(17) . . ?
O16 Co5 O18 89.0(2) . . ?
O16 Co5 O24 171.4(3) . . ?
O16 Co5 O25 93.9(2) . . ?
O16 Co5 N5 92.1(3) . . ?
O18 Co5 Ru2 43.56(16) . . ?
O18 Co5 Co6 84.47(16) . . ?
O18 Co5 Co4 43.63(16) . . ?
O18 Co5 O24 87.6(2) . . ?
O18 Co5 O25 89.7(2) . . ?
O18 Co5 N5 178.7(3) . . ?
O17 Co5 Ru2 88.37(18) . . ?
O17 Co5 Co6 40.70(18) . . ?
O17 Co5 Co4 42.67(18) . . ?
O17 Co5 O16 82.2(2) . . ?
O17 Co5 O18 85.7(2) . . ?
O17 Co5 O24 89.7(3) . . ?
O17 Co5 O25 174.0(3) . . ?
O17 Co5 N5 95.1(3) . . ?
O24 Co5 Ru2 131.09(19) . . ?
O24 Co5 Co6 130.13(19) . . ?
O24 Co5 Co4 82.62(19) . . ?
O25 Co5 Ru2 85.64(17) . . ?
O25 Co5 Co6 134.97(18) . . ?
O25 Co5 Co4 133.18(18) . . ?
O25 Co5 O24 94.0(3) . . ?
N5 Co5 Ru2 137.4(2) . . ?
N5 Co5 Co6 96.8(2) . . ?
N5 Co5 Co4 137.00(19) . . ?
N5 Co5 O24 91.4(3) . . ?
N5 Co5 O25 89.6(3) . . ?
Ru2 Co6 Co5 59.49(3) . . ?
Co4 Co6 Ru2 63.77(3) . . ?
Co4 Co6 Co5 58.98(4) . . ?
O16 Co6 Ru2 45.84(17) . . ?
O16 Co6 Co5 41.95(17) . . ?
O16 Co6 Co4 90.10(18) . . ?
O16 Co6 O21 172.4(2) . . ?
O16 Co6 O20 92.8(3) . . ?
O16 Co6 O15 88.7(2) . . ?
O16 Co6 N6 92.7(3) . . ?
O21 Co6 Ru2 131.26(17) . . ?
O21 Co6 Co5 130.89(18) . . ?
O21 Co6 Co4 82.74(17) . . ?
O20 Co6 Ru2 86.31(18) . . ?
O20 Co6 Co5 134.36(19) . . ?
O20 Co6 Co4 133.90(18) . . ?
O20 Co6 O21 94.0(3) . . ?
O17 Co6 Ru2 87.86(18) . . ?
O17 Co6 Co5 40.70(18) . . ?
O17 Co6 Co4 42.95(18) . . ?
O17 Co6 O16 82.6(2) . . ?
O17 Co6 O21 90.5(2) . . ?
O17 Co6 O20 174.1(3) . . ?
O17 Co6 O15 86.0(2) . . ?
O17 Co6 N6 93.1(3) . . ?
O15 Co6 Ru2 43.49(17) . . ?
O15 Co6 Co5 84.44(17) . . ?
O15 Co6 Co4 43.72(17) . . ?
O15 Co6 O21 87.8(2) . . ?
O15 Co6 O20 90.3(2) . . ?
O15 Co6 N6 178.2(3) . . ?
N6 Co6 Ru2 138.1(2) . . ?
N6 Co6 Co5 95.8(2) . . ?
N6 Co6 Co4 135.1(2) . . ?
N6 Co6 O21 90.7(3) . . ?
N6 Co6 O20 90.8(3) . . ?
Co5 Co4 Ru2 59.21(3) . . ?
Co6 Co4 Ru2 59.73(3) . . ?
Co6 Co4 Co5 62.46(4) . . ?
O18 Co4 Ru2 40.61(16) . . ?
O18 Co4 Co5 44.23(16) . . ?
O18 Co4 Co6 87.96(16) . . ?
O18 Co4 O23 91.9(3) . . ?
O18 Co4 O22 171.8(2) . . ?
O18 Co4 N4 93.7(3) . . ?
O17 Co4 Ru2 84.77(18) . . ?
O17 Co4 Co5 42.87(18) . . ?
O17 Co4 Co6 43.15(18) . . ?
O17 Co4 O18 86.5(2) . . ?
O17 Co4 O23 87.4(3) . . ?
O17 Co4 O15 86.8(2) . . ?
O17 Co4 O22 88.5(3) . . ?
O17 Co4 N4 179.4(3) . . ?
O23 Co4 Ru2 132.2(2) . . ?
O23 Co4 Co5 83.92(18) . . ?
O23 Co4 Co6 130.52(18) . . ?
O23 Co4 N4 92.0(3) . . ?
O15 Co4 Ru2 40.90(17) . . ?
O15 Co4 Co5 87.57(17) . . ?
O15 Co4 Co6 44.34(17) . . ?
O15 Co4 O18 81.5(2) . . ?
O15 Co4 O23 171.5(3) . . ?
O15 Co4 O22 91.8(2) . . ?
O15 Co4 N4 93.8(3) . . ?
O22 Co4 Ru2 132.43(18) . . ?
O22 Co4 Co5 131.3(2) . . ?
O22 Co4 Co6 83.98(19) . . ?
O22 Co4 O23 94.3(3) . . ?
O22 Co4 N4 91.4(3) . . ?
N4 Co4 Ru2 95.8(2) . . ?
N4 Co4 Co5 137.2(2) . . ?
N4 Co4 Co6 137.5(2) . . ?
Co1 O3 Ru1 92.4(2) . . ?
Co1 O3 Co2 96.7(2) . . ?
Co2 O3 Ru1 92.0(2) . . ?
Co5 O16 Ru2 91.0(2) . . ?
Co6 O16 Ru2 92.1(2) . . ?
Co6 O16 Co5 96.5(2) . . ?
Co2 O4 Ru1 94.1(2) . . ?
Co3 O4 Ru1 98.7(2) . . ?
Co3 O4 Co2 92.3(2) . . ?
Co1 O5 Co3 93.8(2) . . ?
Co2 O5 Co1 99.3(3) . . ?
Co2 O5 Co3 93.9(2) . . ?
C18 O8 Co1 123.7(5) . . ?
Co1 O2 Ru1 94.5(2) . . ?
Co3 O2 Ru1 98.6(3) . . ?
Co3 O2 Co1 91.9(2) . . ?
C43 O21 Co6 122.5(5) . . ?
C16 O6 Ru1 123.5(5) . . ?
Co5 O18 Ru2 93.6(2) . . ?
Co4 O18 Ru2 100.0(2) . . ?
Co4 O18 Co5 92.1(2) . . ?
C019 O20 Co6 123.6(5) . . ?
Co6 O17 Co5 98.6(3) . . ?
Co4 O17 Co5 94.5(3) . . ?
Co4 O17 Co6 93.9(3) . . ?
C16 O7 Co1 123.6(5) . . ?
C39 O23 Co4 122.5(5) . . ?
C22 O13 Ru1 123.1(5) . . ?
C019 O19 Ru2 124.1(5) . . ?
C22 O12 Co2 123.0(5) . . ?
C39 O24 Co5 122.8(5) . . ?
C20 O11 Co2 122.8(5) . . ?
Co6 O15 Ru2 94.2(2) . . ?
Co4 O15 Ru2 99.8(3) . . ?
Co4 O15 Co6 91.9(3) . . ?
C43 O22 Co4 122.2(5) . . ?
C18 O9 Co3 122.8(5) . . ?
C41 O25 Co5 124.4(5) . . ?
C41 O26 Ru2 122.1(5) . . ?
C33 N5 Co5 121.0(6) . . ?
C29 N5 Co5 120.5(5) . . ?
C29 N5 C33 118.5(7) . . ?
C1 N1 Co1 120.1(6) . . ?
C5 N1 Co1 121.8(6) . . ?
C5 N1 C1 118.1(7) . . ?
C20 O10 Co3 121.6(5) . . ?
C11 N3 Co3 120.0(5) . . ?
C11 N3 C15 118.6(7) . . ?
C15 N3 Co3 121.0(5) . . ?
C6 N2 Co2 119.4(5) . . ?
C10 N2 Co2 121.5(5) . . ?
C10 N2 C6 119.1(7) . . ?
C24 N4 Co4 122.4(6) . . ?
C24 N4 C28 116.4(9) . . ?
C28 N4 Co4 121.2(7) . . ?
C34 N6 Co6 121.0(6) . . ?
C38 N6 Co6 119.2(6) . . ?
C38 N6 C34 119.7(8) . . ?
O6 C16 C17 116.0(7) . . ?
O7 C16 O6 127.8(7) . . ?
O7 C16 C17 116.2(7) . . ?
O20 C019 O19 126.7(8) . . ?
O20 C019 C020 116.4(7) . . ?
O19 C019 C020 116.9(8) . . ?
N5 C33 H33 118.8 . . ?
N5 C33 C32 122.5(8) . . ?
C32 C33 H33 118.8 . . ?
O8 C18 C19 114.9(7) . . ?
O9 C18 O8 127.2(7) . . ?
O9 C18 C19 117.9(7) . . ?
N6 C34 H34 118.8 . . ?
N6 C34 C35 122.4(8) . . ?
C35 C34 H34 118.8 . . ?
N2 C6 H6 118.8 . . ?
N2 C6 C7 122.4(7) . . ?
C7 C6 H6 118.8 . . ?
N1 C1 H1 119.1 . . ?
N1 C1 C2 121.9(8) . . ?
C2 C1 H1 119.1 . . ?
N6 C38 H38 119.4 . . ?
N6 C38 C37 121.2(9) . . ?
C37 C38 H38 119.4 . . ?
C7 C8 H8 120.7 . . ?
C9 C8 H8 120.7 . . ?
C9 C8 C7 118.5(7) . . ?
N2 C10 H10 119.1 . . ?
N2 C10 C9 121.8(7) . . ?
C9 C10 H10 119.1 . . ?
O23 C39 C40 116.0(8) . . ?
O24 C39 O23 127.7(7) . . ?
O24 C39 C40 116.3(8) . . ?
O13 C22 C23 117.1(7) . . ?
O12 C22 O13 127.9(7) . . ?
O12 C22 C23 114.9(7) . . ?
C30 C31 H31 120.2 . . ?
C30 C31 C32 119.6(8) . . ?
C32 C31 H31 120.2 . . ?
O21 C43 O22 128.2(8) . . ?
O21 C43 C44 115.4(8) . . ?
O22 C43 C44 116.4(8) . . ?
O25 C41 O26 126.9(8) . . ?
O25 C41 C42 116.7(7) . . ?
O26 C41 C42 116.4(7) . . ?
O11 C20 O10 128.2(7) . . ?
O11 C20 C21 117.2(7) . . ?
O10 C20 C21 114.6(7) . . ?
N1 C5 H5 118.8 . . ?
N1 C5 C4 122.5(9) . . ?
C4 C5 H5 118.8 . . ?
N5 C29 H29 118.7 . . ?
N5 C29 C30 122.6(8) . . ?
C30 C29 H29 118.7 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C38 C37 H37 120.7 . . ?
C36 C37 C38 118.7(8) . . ?
C36 C37 H37 120.7 . . ?
C37 C36 H36 120.2 . . ?
C37 C36 C35 119.7(8) . . ?
C35 C36 H36 120.1 . . ?
N4 C24 H24 118.1 . . ?
N4 C24 C25 123.9(9) . . ?
C25 C24 H24 118.1 . . ?
N3 C11 H11 119.5 . . ?
N3 C11 C12 120.9(7) . . ?
C12 C11 H11 119.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C31 C30 C29 119.0(8) . . ?
C31 C30 H30 120.5 . . ?
C29 C30 H30 120.5 . . ?
C6 C7 C8 118.7(8) . . ?
C6 C7 H7 120.6 . . ?
C8 C7 H7 120.6 . . ?
C8 C9 H9 120.3 . . ?
C10 C9 C8 119.5(7) . . ?
C10 C9 H9 120.3 . . ?
C1 C2 H2 120.9 . . ?
C3 C2 C1 118.1(9) . . ?
C3 C2 H2 120.9 . . ?
C019 C020 H02A 109.5 . . ?
C019 C020 H02B 109.5 . . ?
C019 C020 H02C 109.5 . . ?
H02A C020 H02B 109.5 . . ?
H02A C020 H02C 109.5 . . ?
H02B C020 H02C 109.5 . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.1(8) . . ?
C4 C3 H3 119.9 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C33 C32 C31 117.9(8) . . ?
C33 C32 H32 121.0 . . ?
C31 C32 H32 121.0 . . ?
C24 C25 H25 120.3 . . ?
C26 C25 C24 119.5(9) . . ?
C26 C25 H25 120.3 . . ?
C5 C4 C3 119.3(9) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C34 C35 H35 120.9 . . ?
C36 C35 C34 118.3(8) . . ?
C36 C35 H35 120.9 . . ?
C11 C12 H12 119.6 . . ?
C11 C12 C13 120.8(8) . . ?
C13 C12 H12 119.6 . . ?
N3 C15 H15 118.9 . . ?
N3 C15 C14 122.1(7) . . ?
C14 C15 H15 118.9 . . ?
C15 C14 H14 120.2 . . ?
C13 C14 C15 119.6(8) . . ?
C13 C14 H14 120.2 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C12 C13 H13 121.1 . . ?
C14 C13 C12 117.8(8) . . ?
C14 C13 H13 121.1 . . ?
N4 C28 H28 118.4 . . ?
N4 C28 C27 123.3(11) . . ?
C27 C28 H28 118.4 . . ?
Cl2 C45 Cl1 110.3(6) . . ?
Cl2 C45 H45A 109.6 . . ?
Cl2 C45 H45B 109.6 . . ?
Cl1 C45 H45A 109.6 . . ?
Cl1 C45 H45B 109.6 . . ?
H45A C45 H45B 108.1 . . ?
C25 C26 H26 121.1 . . ?
C25 C26 C27 117.8(10) . . ?
C27 C26 H26 121.1 . . ?
C28 C27 C26 118.9(12) . . ?
C28 C27 H27 120.6 . . ?
C26 C27 H27 120.6 . . ?
Cl5 C47 H47A 110.4 . . ?
Cl5 C47 H47B 110.4 . . ?
Cl5 C47 H47C 105.6 . . ?
Cl5 C47 H47D 105.6 . . ?
Cl6A C47 Cl5 106.8(13) . . ?
Cl6A C47 H47A 110.4 . . ?
Cl6A C47 H47B 110.4 . . ?
H47A C47 H47B 108.6 . . ?
H47C C47 H47D 106.1 . . ?
Cl6B C47 Cl5 127.0(18) . . ?
Cl6B C47 H47C 105.6 . . ?
Cl6B C47 H47D 105.6 . . ?
Cl9 C49 Cl10 109.5(16) . . ?
Cl9 C49 H49A 109.8 . . ?
Cl9 C49 H49B 109.8 . . ?
Cl10 C49 H49A 109.8 . . ?
Cl10 C49 H49B 109.8 . . ?
H49A C49 H49B 108.2 . . ?
Cl4 C46 H46A 109.6 . . ?
Cl4 C46 H46B 109.6 . . ?
Cl3 C46 Cl4 110.3(13) . . ?
Cl3 C46 H46A 109.6 . . ?
Cl3 C46 H46B 109.6 . . ?
H46A C46 H46B 108.1 . . ?
Cl8 C48 H48A 104.8 . . ?
Cl8 C48 H48B 104.8 . . ?
H48A C48 H48B 105.8 . . ?
Cl7 C48 Cl8 130(4) . . ?
Cl7 C48 H48A 104.8 . . ?
Cl7 C48 H48B 104.8 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.4818(11)
2 0.5182(11)
#===END

data_JA_1b
_audit_creation_date               2019-05-03
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2018/3'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C26 H24 Co3 F9 N3 O13 Ru, C H2 Cl2'
_chemical_formula_sum              'C27 H26 Cl2 Co3 F9 N3 O13 Ru'
_chemical_formula_weight           1120.27
_chemical_absolute_configuration   ?
_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' 0.0037 0.0017 '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' 0.1545 0.1684 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Co' 'Co' 0.3576 1.0111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'F' 'F' 0.0189 0.0109 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0070 0.0034 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0123 0.0065 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Ru' 'Ru' -1.1642 0.8734
 '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        'orthorhombic'
_space_group_IT_number             19
_space_group_name_H-M_alt          'P 21 21 21'
_space_group_name_Hall             'P 2ac 2ab'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, -y, z+1/2'
 '-x, y+1/2, -z+1/2'
 'x+1/2, -y+1/2, -z'

_cell_length_a                     13.6937(5)
_cell_length_b                     15.5925(5)
_cell_length_c                     17.7445(6)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       3788.8(2)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      9676
_cell_measurement_temperature      100.15
_cell_measurement_theta_max        29.99
_cell_measurement_theta_min        2.35
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      2.054
_exptl_absorpt_correction_T_max    0.7460
_exptl_absorpt_correction_T_min    0.6548
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details    
 'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1020 before and 0.0641 after correction. The Ratio of minimum to maximum transmission is 0.8777. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'clear brownish brown'
_exptl_crystal_colour_lustre       clear
_exptl_crystal_colour_modifier     brownish
_exptl_crystal_colour_primary      brown
_exptl_crystal_density_diffrn      1.964
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         plate
_exptl_crystal_F_000               2212
_exptl_crystal_size_max            0.1
_exptl_crystal_size_mid            0.1
_exptl_crystal_size_min            0.02
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0720
_diffrn_reflns_av_unetI/netI       0.0532
_diffrn_reflns_Laue_measured_fraction_full  0.999
_diffrn_reflns_Laue_measured_fraction_max  0.999
_diffrn_reflns_limit_h_max         18
_diffrn_reflns_limit_h_min         -18
_diffrn_reflns_limit_k_max         21
_diffrn_reflns_limit_k_min         -21
_diffrn_reflns_limit_l_max         24
_diffrn_reflns_limit_l_min         -23
_diffrn_reflns_number              64502
_diffrn_reflns_point_group_measured_fraction_full  0.999
_diffrn_reflns_point_group_measured_fraction_max  0.999
_diffrn_reflns_theta_full          25.930
_diffrn_reflns_theta_max           30.031
_diffrn_reflns_theta_min           1.783
_diffrn_ambient_temperature        100.15
_diffrn_detector_area_resol_mean   10.42
_diffrn_measured_fraction_theta_full  0.999
_diffrn_measured_fraction_theta_max  0.999
_diffrn_measurement_device_type    'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method         'φ and ω shutterless scans'
_diffrn_radiation_monochromator    'silicon 111'
_diffrn_radiation_type             'synchrotron'
_diffrn_radiation_wavelength       0.7288
_diffrn_source
;
Advanced Light Source, station 11.3.1
;
_diffrn_standards_number           0
_reflns_Friedel_coverage           0.814
_reflns_Friedel_fraction_full      1.000
_reflns_Friedel_fraction_max       0.999
_reflns_number_gt                  8693
_reflns_number_total               10279
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'SAINT V8.38A (?, 2016)'
_computing_data_collection         ?
_computing_data_reduction          'SAINT V8.38A (?, 2016)'
_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           1.040
_refine_diff_density_min           -1.039
_refine_diff_density_rms           0.264
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack     0.50(2)
_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       528
_refine_ls_number_reflns           10279
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0582
_refine_ls_R_factor_gt             0.0442
_refine_ls_restrained_S_all        1.094
_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)+(0.0625P)²+0.0524P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1040
_refine_ls_wR_factor_ref           0.1126
_refine_special_details
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.50(2)
 0.50(2)
2. 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
3.a Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B)
3.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C15(H15), C22(H22), C9(H9), C13(H13), C19(H19), C18(H18), C16(H16),
 C24(H24), C21(H21), C25(H25), C10(H10)
3.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C2(H2A,H2B,H2C), C4(H4A,H4B,H4C), C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       dual
_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 0.73634(4) 0.35323(3) 0.61641(2) 0.01770(11) Uani 1 1 d . . . . .
 Co1 Co 0.73395(6) 0.28916(5) 0.46213(4) 0.01673(16) Uani 1 1 d . . . . .
 Co2 Co 0.84178(5) 0.42938(6) 0.49844(5) 0.01627(18) Uani 1 1 d . . . . .
 Co3 Co 0.63604(5) 0.43480(6) 0.49864(5) 0.01673(18) Uani 1 1 d . . . . .
 Cl1 Cl 0.7858(2) 0.40608(16) 0.21996(12) 0.0557(6) Uani 1 1 d . . . . .
 Cl2 Cl 0.63433(19) 0.2814(2) 0.18396(13) 0.0621(7) Uani 1 1 d . . . . .
 F5 F 0.8756(3) 0.8124(3) 0.3133(2) 0.0295(9) Uani 1 1 d . . . . .
 F7 F 0.6494(4) 0.8172(3) 0.3075(2) 0.0373(11) Uani 1 1 d . . . . .
 F4 F 0.9188(3) 0.8533(3) 0.4245(2) 0.0297(9) Uani 1 1 d . . . . .
 F6 F 1.0229(3) 0.7934(3) 0.3513(2) 0.0314(9) Uani 1 1 d . . . . .
 F8 F 0.7086(3) 0.8504(3) 0.4146(2) 0.0415(11) Uani 1 1 d . . . . .
 F3 F 0.7946(4) -0.1317(3) 0.5662(3) 0.0467(12) Uani 1 1 d . . . . .
 O3 O 0.7400(3) 0.4664(2) 0.5627(2) 0.0192(8) Uani 1 1 d . . . . .
 O10 O 0.8381(3) 0.2673(3) 0.3915(3) 0.0201(9) Uani 1 1 d . . . . .
 O9 O 0.6272(3) 0.2720(3) 0.3926(3) 0.0208(9) Uani 1 1 d . . . . .
 O2 O 0.6450(3) 0.3222(3) 0.5376(2) 0.0178(9) Uani 1 1 d . . . . .
 F2 F 0.7549(5) -0.0682(3) 0.6685(2) 0.0544(14) Uani 1 1 d . . . . .
 O4 O 0.8254(3) 0.3171(3) 0.5371(2) 0.0172(9) Uani 1 1 d . . . . .
 O8 O 0.5422(3) 0.3920(3) 0.4265(3) 0.0194(9) Uani 1 1 d . . . . .
 O11 O 0.9313(3) 0.3809(3) 0.4263(3) 0.0207(10) Uani 1 1 d . . . . .
 O7 O 0.5362(3) 0.4614(3) 0.5722(3) 0.0208(10) Uani 1 1 d . . . . .
 F1 F 0.6450(4) -0.1156(3) 0.5953(3) 0.0512(14) Uani 1 1 d . . . . .
 F9 F 0.5540(3) 0.8499(3) 0.3993(3) 0.0536(15) Uani 1 1 d . . . . .
 O12 O 0.9426(3) 0.4504(3) 0.5725(3) 0.0214(10) Uani 1 1 d . . . . .
 O5 O 0.7379(3) 0.4041(2) 0.4349(2) 0.0172(8) Uani 1 1 d . . . . .
 O6 O 0.6184(3) 0.4139(3) 0.6755(3) 0.0264(11) Uani 1 1 d . . . . .
 O1 O 0.7335(3) 0.2791(3) 0.6866(2) 0.0256(9) Uani 1 1 d . . . . .
 O13 O 0.8579(3) 0.4069(3) 0.6754(3) 0.0247(10) Uani 1 1 d . . . . .
 N2 N 0.8624(4) 0.5425(4) 0.4578(3) 0.0182(11) Uani 1 1 d . . . . .
 N3 N 0.6280(3) 0.5501(4) 0.4580(3) 0.0171(11) Uani 1 1 d . . . . .
 N1 N 0.7322(4) 0.1692(3) 0.4930(3) 0.0216(10) Uani 1 1 d . . . . .
 C12 C 0.6435(5) 0.0491(5) 0.5410(4) 0.0258(15) Uani 1 1 d . . . . .
 H12 H 0.582572 0.022893 0.552259 0.031 Uiso 1 1 calc R . . . .
 C11 C 0.7307(5) 0.0073(4) 0.5564(4) 0.0258(13) Uani 1 1 d . . . . .
 C15 C 0.8723(4) 0.6091(4) 0.5049(4) 0.0203(13) Uani 1 1 d . . . . .
 H15 H 0.865065 0.599629 0.557483 0.024 Uiso 1 1 calc R . . . .
 C26 C 0.6350(5) 0.8080(4) 0.3805(4) 0.0229(13) Uani 1 1 d . . . . .
 C20 C 0.9285(5) 0.7909(4) 0.3732(4) 0.0237(13) Uani 1 1 d . . . . .
 C22 C 0.6288(5) 0.7012(5) 0.4827(4) 0.0222(14) Uani 1 1 d . . . . .
 H22 H 0.627713 0.747226 0.517772 0.027 Uiso 1 1 calc R . . . .
 C5 C 0.9140(5) 0.3132(4) 0.3889(4) 0.0209(13) Uani 1 1 d . . . . .
 C9 C 0.8155(5) 0.1279(4) 0.5065(4) 0.0248(14) Uani 1 1 d . . . . .
 H9 H 0.875384 0.155445 0.494277 0.030 Uiso 1 1 calc R . . . .
 C13 C 0.6475(4) 0.1302(4) 0.5086(4) 0.0232(14) Uani 1 1 d . . . . .
 H13 H 0.588141 0.158881 0.497206 0.028 Uiso 1 1 calc R . . . .
 C17 C 0.9027(5) 0.7047(5) 0.4026(4) 0.0222(14) Uani 1 1 d . . . . .
 C19 C 0.8704(4) 0.5570(4) 0.3829(4) 0.0195(12) Uani 1 1 d . . . . .
 H19 H 0.862310 0.510159 0.349257 0.023 Uiso 1 1 calc R . . . .
 C23 C 0.6308(4) 0.7166(5) 0.4060(4) 0.0212(13) Uani 1 1 d . . . . .
 C14 C 0.7319(6) -0.0771(4) 0.5960(4) 0.0307(14) Uani 1 1 d . . . . .
 C18 C 0.8895(5) 0.6354(5) 0.3540(4) 0.0233(14) Uani 1 1 d . . . . .
 H18 H 0.893930 0.643186 0.300967 0.028 Uiso 1 1 calc R . . . .
 C16 C 0.8926(5) 0.6909(4) 0.4797(4) 0.0211(14) Uani 1 1 d . . . . .
 H16 H 0.899542 0.736943 0.514387 0.025 Uiso 1 1 calc R . . . .
 C24 C 0.6302(4) 0.6496(5) 0.3562(4) 0.0217(13) Uani 1 1 d . . . . .
 H24 H 0.630218 0.659686 0.303448 0.026 Uiso 1 1 calc R . . . .
 C21 C 0.6283(5) 0.6164(4) 0.5068(4) 0.0228(14) Uani 1 1 d . . . . .
 H21 H 0.628279 0.604804 0.559367 0.027 Uiso 1 1 calc R . . . .
 C25 C 0.6295(4) 0.5669(5) 0.3843(4) 0.0227(13) Uani 1 1 d . . . . .
 H25 H 0.630090 0.520262 0.349876 0.027 Uiso 1 1 calc R . . . .
 C10 C 0.8184(5) 0.0463(5) 0.5376(4) 0.0274(15) Uani 1 1 d . . . . .
 H10 H 0.878858 0.017942 0.545903 0.033 Uiso 1 1 calc R . . . .
 C3 C 0.5534(4) 0.3224(4) 0.3908(4) 0.0205(13) Uani 1 1 d . . . . .
 C6 C 0.9939(5) 0.2848(5) 0.3362(4) 0.0252(14) Uani 1 1 d . . . . .
 H6A H 1.040127 0.248309 0.363595 0.038 Uiso 1 1 calc GR . . . .
 H6B H 1.028091 0.335172 0.316462 0.038 Uiso 1 1 calc GR . . . .
 H6C H 0.965365 0.252305 0.294365 0.038 Uiso 1 1 calc GR . . . .
 C2 C 0.4601(6) 0.4697(6) 0.6911(5) 0.039(2) Uani 1 1 d . . . . .
 H2A H 0.479368 0.514786 0.726569 0.058 Uiso 1 1 calc GR . . . .
 H2B H 0.439040 0.418825 0.719166 0.058 Uiso 1 1 calc GR . . . .
 H2C H 0.406142 0.490321 0.659649 0.058 Uiso 1 1 calc GR . . . .
 C7 C 0.9319(5) 0.4366(5) 0.6425(4) 0.0234(14) Uani 1 1 d . . . . .
 C1 C 0.5452(5) 0.4470(5) 0.6420(4) 0.0256(15) Uani 1 1 d . . . . .
 C4 C 0.4696(5) 0.2961(5) 0.3418(4) 0.0275(15) Uani 1 1 d . . . . .
 H4A H 0.493206 0.258084 0.301832 0.041 Uiso 1 1 calc GR . . . .
 H4B H 0.439851 0.347216 0.319268 0.041 Uiso 1 1 calc GR . . . .
 H4C H 0.420831 0.265906 0.372309 0.041 Uiso 1 1 calc GR . . . .
 C8 C 1.0192(6) 0.4559(6) 0.6919(5) 0.044(2) Uani 1 1 d . . . . .
 H8A H 1.071833 0.415386 0.680403 0.066 Uiso 1 1 calc GR . . . .
 H8B H 1.000548 0.450243 0.744973 0.066 Uiso 1 1 calc GR . . . .
 H8C H 1.041690 0.514526 0.682244 0.066 Uiso 1 1 calc GR . . . .
 C27 C 0.7425(7) 0.2978(6) 0.2314(5) 0.052(2) Uani 1 1 d . . . . .
 H27A H 0.792440 0.257357 0.212198 0.063 Uiso 1 1 calc R . . . .
 H27B H 0.732754 0.285795 0.285685 0.063 Uiso 1 1 calc R . . . .


_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 O3 2.006(4) . ?
 Ru1 O2 1.938(4) . ?
 Ru1 O4 1.946(4) . ?
 Ru1 O6 2.145(4) . ?
 Ru1 O1 1.699(4) . ?
 Ru1 O13 2.137(5) . ?
 Co1 O10 1.929(4) . ?
 Co1 O9 1.931(4) . ?
 Co1 O2 1.882(5) . ?
 Co1 O4 1.878(4) . ?
 Co1 O5 1.856(4) . ?
 Co1 N1 1.949(5) . ?
 Co2 O3 1.891(4) . ?
 Co2 O4 1.894(4) . ?
 Co2 O11 1.927(5) . ?
 Co2 O12 1.935(4) . ?
 Co2 O5 1.857(4) . ?
 Co2 N2 1.926(6) . ?
 Co3 O3 1.887(4) . ?
 Co3 O2 1.891(4) . ?
 Co3 O8 1.933(4) . ?
 Co3 O7 1.935(4) . ?
 Co3 O5 1.859(4) . ?
 Co3 N3 1.941(6) . ?
 Cl1 C27 1.801(10) . ?
 Cl2 C27 1.723(10) . ?
 F5 C20 1.330(8) . ?
 F7 C26 1.317(8) . ?
 F4 C20 1.340(8) . ?
 F6 C20 1.349(7) . ?
 F8 C26 1.349(8) . ?
 F3 C14 1.320(8) . ?
 O10 C5 1.262(8) . ?
 O9 C3 1.281(8) . ?
 F2 C14 1.332(8) . ?
 O8 C3 1.265(8) . ?
 O11 C5 1.269(8) . ?
 O7 C1 1.265(8) . ?
 F1 C14 1.333(9) . ?
 F9 C26 1.331(8) . ?
 O12 C7 1.269(8) . ?
 O6 C1 1.275(9) . ?
 O13 C7 1.257(8) . ?
 N2 C15 1.340(9) . ?
 N2 C19 1.352(9) . ?
 N3 C21 1.348(9) . ?
 N3 C25 1.333(9) . ?
 N1 C9 1.332(8) . ?
 N1 C13 1.338(8) . ?
 C12 C11 1.387(10) . ?
 C12 C13 1.390(10) . ?
 C11 C14 1.492(9) . ?
 C11 C10 1.387(10) . ?
 C15 C16 1.380(9) . ?
 C26 C23 1.497(9) . ?
 C20 C17 1.486(10) . ?
 C22 C23 1.381(9) . ?
 C22 C21 1.390(10) . ?
 C5 C6 1.506(9) . ?
 C9 C10 1.388(10) . ?
 C17 C18 1.395(10) . ?
 C17 C16 1.392(9) . ?
 C19 C18 1.351(10) . ?
 C23 C24 1.368(10) . ?
 C24 C25 1.383(10) . ?
 C3 C4 1.497(9) . ?
 C2 C1 1.497(10) . ?
 C7 C8 1.511(9) . ?

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
 O3 Ru1 O6 82.11(18) . . ?
 O3 Ru1 O13 82.48(17) . . ?
 O2 Ru1 O3 83.83(17) . . ?
 O2 Ru1 O4 79.03(16) . . ?
 O2 Ru1 O6 88.68(19) . . ?
 O2 Ru1 O13 162.57(17) . . ?
 O4 Ru1 O3 84.00(17) . . ?
 O4 Ru1 O6 162.36(18) . . ?
 O4 Ru1 O13 88.83(18) . . ?
 O1 Ru1 O3 161.25(19) . . ?
 O1 Ru1 O2 110.1(2) . . ?
 O1 Ru1 O4 110.3(2) . . ?
 O1 Ru1 O6 85.7(2) . . ?
 O1 Ru1 O13 85.7(2) . . ?
 O13 Ru1 O6 100.04(17) . . ?
 O10 Co1 O9 96.92(17) . . ?
 O10 Co1 N1 91.3(2) . . ?
 O9 Co1 N1 92.1(2) . . ?
 O2 Co1 O10 171.53(19) . . ?
 O2 Co1 O9 90.16(18) . . ?
 O2 Co1 N1 93.1(2) . . ?
 O4 Co1 O10 90.45(18) . . ?
 O4 Co1 O9 171.57(19) . . ?
 O4 Co1 O2 82.19(17) . . ?
 O4 Co1 N1 91.8(2) . . ?
 O5 Co1 O10 88.84(18) . . ?
 O5 Co1 O9 89.41(19) . . ?
 O5 Co1 O2 86.57(18) . . ?
 O5 Co1 O4 86.63(18) . . ?
 O5 Co1 N1 178.4(2) . . ?
 O3 Co2 O4 88.65(18) . . ?
 O3 Co2 O11 171.57(19) . . ?
 O3 Co2 O12 93.71(19) . . ?
 O3 Co2 N2 93.1(2) . . ?
 O4 Co2 O11 87.32(19) . . ?
 O4 Co2 O12 89.74(19) . . ?
 O4 Co2 N2 178.2(2) . . ?
 O11 Co2 O12 93.68(19) . . ?
 O5 Co2 O3 82.33(18) . . ?
 O5 Co2 O4 86.12(18) . . ?
 O5 Co2 O11 90.00(18) . . ?
 O5 Co2 O12 174.33(19) . . ?
 O5 Co2 N2 94.6(2) . . ?
 N2 Co2 O11 91.0(2) . . ?
 N2 Co2 O12 89.7(2) . . ?
 O3 Co3 O2 88.47(18) . . ?
 O3 Co3 O8 172.16(19) . . ?
 O3 Co3 O7 94.06(19) . . ?
 O3 Co3 N3 91.41(19) . . ?
 O2 Co3 O8 87.98(19) . . ?
 O2 Co3 O7 89.91(19) . . ?
 O2 Co3 N3 179.4(2) . . ?
 O8 Co3 O7 92.9(2) . . ?
 O8 Co3 N3 92.1(2) . . ?
 O7 Co3 N3 90.7(2) . . ?
 O5 Co3 O3 82.39(18) . . ?
 O5 Co3 O2 86.22(18) . . ?
 O5 Co3 O8 90.40(19) . . ?
 O5 Co3 O7 174.81(19) . . ?
 O5 Co3 N3 93.19(19) . . ?
 Co2 O3 Ru1 92.09(17) . . ?
 Co3 O3 Ru1 92.16(18) . . ?
 Co3 O3 Co2 96.51(18) . . ?
 C5 O10 Co1 122.1(4) . . ?
 C3 O9 Co1 121.9(4) . . ?
 Co1 O2 Ru1 99.5(2) . . ?
 Co1 O2 Co3 92.08(19) . . ?
 Co3 O2 Ru1 94.24(19) . . ?
 Co1 O4 Ru1 99.32(19) . . ?
 Co1 O4 Co2 92.11(19) . . ?
 Co2 O4 Ru1 93.92(19) . . ?
 C3 O8 Co3 123.1(4) . . ?
 C5 O11 Co2 123.7(4) . . ?
 C1 O7 Co3 123.7(4) . . ?
 C7 O12 Co2 123.6(4) . . ?
 Co1 O5 Co2 93.99(18) . . ?
 Co1 O5 Co3 93.92(18) . . ?
 Co2 O5 Co3 98.64(18) . . ?
 C1 O6 Ru1 123.0(4) . . ?
 C7 O13 Ru1 123.0(4) . . ?
 C15 N2 Co2 119.4(4) . . ?
 C15 N2 C19 118.3(6) . . ?
 C19 N2 Co2 122.2(5) . . ?
 C21 N3 Co3 118.1(5) . . ?
 C25 N3 Co3 123.0(5) . . ?
 C25 N3 C21 118.6(6) . . ?
 C9 N1 Co1 120.2(4) . . ?
 C9 N1 C13 119.0(5) . . ?
 C13 N1 Co1 120.4(5) . . ?
 C11 C12 C13 118.3(6) . . ?
 C12 C11 C14 121.1(7) . . ?
 C12 C11 C10 119.5(6) . . ?
 C10 C11 C14 119.4(6) . . ?
 N2 C15 C16 122.4(6) . . ?
 F7 C26 F8 106.0(5) . . ?
 F7 C26 F9 108.5(6) . . ?
 F7 C26 C23 114.0(6) . . ?
 F8 C26 C23 111.1(5) . . ?
 F9 C26 F8 105.6(6) . . ?
 F9 C26 C23 111.1(5) . . ?
 F5 C20 F4 107.8(5) . . ?
 F5 C20 F6 106.6(5) . . ?
 F5 C20 C17 112.3(6) . . ?
 F4 C20 F6 105.7(5) . . ?
 F4 C20 C17 113.2(5) . . ?
 F6 C20 C17 110.8(6) . . ?
 C23 C22 C21 117.9(7) . . ?
 O10 C5 O11 127.3(6) . . ?
 O10 C5 C6 117.0(6) . . ?
 O11 C5 C6 115.7(6) . . ?
 N1 C9 C10 122.6(6) . . ?
 N1 C13 C12 122.3(6) . . ?
 C18 C17 C20 120.9(6) . . ?
 C16 C17 C20 120.6(6) . . ?
 C16 C17 C18 118.4(7) . . ?
 C18 C19 N2 122.8(6) . . ?
 C22 C23 C26 117.6(6) . . ?
 C24 C23 C26 122.1(6) . . ?
 C24 C23 C22 120.2(7) . . ?
 F3 C14 F2 107.4(6) . . ?
 F3 C14 F1 106.6(6) . . ?
 F3 C14 C11 112.8(6) . . ?
 F2 C14 F1 105.5(6) . . ?
 F2 C14 C11 111.5(6) . . ?
 F1 C14 C11 112.6(6) . . ?
 C19 C18 C17 119.3(6) . . ?
 C15 C16 C17 118.7(6) . . ?
 C23 C24 C25 118.6(6) . . ?
 N3 C21 C22 122.1(6) . . ?
 N3 C25 C24 122.4(6) . . ?
 C11 C10 C9 118.2(6) . . ?
 O9 C3 C4 116.8(6) . . ?
 O8 C3 O9 127.6(6) . . ?
 O8 C3 C4 115.6(6) . . ?
 O12 C7 C8 116.2(6) . . ?
 O13 C7 O12 127.5(6) . . ?
 O13 C7 C8 116.2(6) . . ?
 O7 C1 O6 127.1(6) . . ?
 O7 C1 C2 116.9(6) . . ?
 O6 C1 C2 116.0(6) . . ?
 Cl2 C27 Cl1 111.5(5) . . ?

_olex2_submission_special_instructions  'No special instructions were received'
loop_
  _twin_individual_id
  _twin_individual_mass_fraction_refined
 1 0.50(2)
 2 0.50(2)
#===END

data_JA_1d
_audit_creation_date               2019-05-15
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2014/7'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C26 H33 Co3 N3 O16 Ru, 2(C H2 Cl2)'
_chemical_formula_sum              'C28 H37 Cl4 Co3 N3 O16 Ru'
_chemical_formula_weight           1091.26
_chemical_absolute_configuration   ?
_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' 0.0037 0.0017 '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' 0.1545 0.1684 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Co' 'Co' 0.3576 1.0111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0070 0.0034 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0123 0.0065 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Ru' 'Ru' -1.1642 0.8734
 '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        'orthorhombic'
_space_group_IT_number             19
_space_group_name_H-M_alt          'P 21 21 21'
_space_group_name_Hall             'P 2ac 2ab'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, -y, z+1/2'
 '-x, y+1/2, -z+1/2'
 'x+1/2, -y+1/2, -z'

_cell_length_a                     11.3063(6)
_cell_length_b                     15.5087(8)
_cell_length_c                     21.9831(11)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       3854.6(3)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      9890
_cell_measurement_temperature      100(2)
_cell_measurement_theta_max        27.51
_cell_measurement_theta_min        2.48
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      2.130
_exptl_absorpt_correction_T_max    0.7456
_exptl_absorpt_correction_T_min    0.6509
_exptl_absorpt_correction_type     'none'
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1236 before and 0.0735 after correction.
The Ratio of minimum to maximum transmission is 0.8730.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              ?
_exptl_crystal_density_diffrn      1.880
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         ?
_exptl_crystal_F_000               2188
_exptl_crystal_size_max            ?
_exptl_crystal_size_mid            ?
_exptl_crystal_size_min            ?
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0512
_diffrn_reflns_av_unetI/netI       0.0334
_diffrn_reflns_Laue_measured_fraction_full  1.000
_diffrn_reflns_Laue_measured_fraction_max  0.999
_diffrn_reflns_limit_h_max         14
_diffrn_reflns_limit_h_min         -14
_diffrn_reflns_limit_k_max         19
_diffrn_reflns_limit_k_min         -19
_diffrn_reflns_limit_l_max         27
_diffrn_reflns_limit_l_min         -27
_diffrn_reflns_number              57578
_diffrn_reflns_point_group_measured_fraction_full  1.000
_diffrn_reflns_point_group_measured_fraction_max  0.999
_diffrn_reflns_theta_full          25.930
_diffrn_reflns_theta_max           27.530
_diffrn_reflns_theta_min           1.648
_diffrn_ambient_temperature        100.15
_diffrn_detector_area_resol_mean   10.42
_diffrn_measured_fraction_theta_full  1.000
_diffrn_measured_fraction_theta_max  0.999
_diffrn_measurement_device_type    'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method         'φ and ω shutterless scans'
_diffrn_radiation_monochromator    'silicon 111'
_diffrn_radiation_type             ?
_diffrn_radiation_wavelength       0.7288
_diffrn_source
;
Advanced Light Source, station 11.3.1
;
_diffrn_standards_number           0
_reflns_Friedel_coverage           0.796
_reflns_Friedel_fraction_full      1.000
_reflns_Friedel_fraction_max       0.999
_reflns_number_gt                  7458
_reflns_number_total               8226
_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         'SAINT V8.38A (?, 2016)'
_computing_data_collection         ?
_computing_data_reduction          'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics      'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement    'XL (Sheldrick, 2008)'
_computing_structure_solution      'XT (Sheldrick, 2015)'
_refine_diff_density_max           1.124
_refine_diff_density_min           -1.480
_refine_diff_density_rms           0.238
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack     0.09(3)
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.081
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       513
_refine_ls_number_reflns           8226
_refine_ls_number_restraints       15
_refine_ls_R_factor_all            0.0586
_refine_ls_R_factor_gt             0.0507
_refine_ls_restrained_S_all        1.085
_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)+(0.0997P)²+7.1798P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1468
_refine_ls_wR_factor_ref           0.1573
_refine_special_details
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.91(3)
 0.09(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Rigid body (RIGU) restrains
 Cl3, C28, Cl5, Cl4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: Cl5(0.5) Cl4(0.5) H28A(0.5) H28B(0.5) H28C(0.5) H28D(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C28(H28A,H28B), C28(H28C,H28D)
5.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C7(H7), C4(H4), C14(H14), C2(H2), C11(H11), C8(H8), C5(H5),
 C10(H10), C17(H17), C1(H1), C16(H16)
5.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C22(H22A,H22B,H22C), C20(H20A,H20B,H20C), C24(H24A,H24B,
 H24C), C26(H26A,H26B,H26C), C18(H18A,H18B,H18C), C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       dual
_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 0.72391(7) 0.31152(5) 0.68540(3) 0.0379(2) Uani 1 1 d . . . . .
 Co2 Co 0.50289(10) 0.37862(7) 0.72010(5) 0.0289(3) Uani 1 1 d . . . . .
 Co1 Co 0.57324(10) 0.40874(7) 0.60290(5) 0.0289(3) Uani 1 1 d . . . . .
 Co3 Co 0.51738(11) 0.24340(7) 0.63385(5) 0.0321(3) Uani 1 1 d . . . . .
 Cl1 Cl 0.6609(4) 0.1372(3) 0.4779(2) 0.0917(13) Uani 1 1 d . . . . .
 Cl3 Cl 0.5478(7) 0.7143(4) 0.5029(3) 0.131(2) Uani 1 1 d . U . . .
 Cl2 Cl 0.6343(4) 0.0110(4) 0.3828(2) 0.1096(18) Uani 1 1 d . . . . .
 O11 O 0.4994(6) 0.3786(4) 0.5256(3) 0.0379(14) Uani 1 1 d . . . . .
 O9 O 0.4874(6) 0.5163(4) 0.6142(3) 0.0356(13) Uani 1 1 d . . . . .
 O8 O 0.4376(6) 0.4947(4) 0.7131(3) 0.0340(13) Uani 1 1 d . . . . .
 N3 N 0.3761(7) 0.1813(5) 0.6586(3) 0.0333(15) Uani 1 1 d . . . . .
 O7 O 0.5761(6) 0.3986(4) 0.7985(3) 0.0391(15) Uani 1 1 d . . . . .
 O5 O 0.4472(5) 0.3526(4) 0.6417(2) 0.0282(12) Uani 1 1 d . . . . .
 N2 N 0.3631(7) 0.3362(5) 0.7601(3) 0.0311(15) Uani 1 1 d . . . . .
 O3 O 0.5670(6) 0.2665(4) 0.7144(3) 0.0334(13) Uani 1 1 d . . . . .
 O2 O 0.6538(5) 0.3024(4) 0.6054(3) 0.0332(12) Uani 1 1 d . . . . .
 O6 O 0.7482(6) 0.3311(6) 0.7801(3) 0.0495(18) Uani 1 1 d . . . . .
 O13 O 0.7663(7) 0.1812(5) 0.6865(3) 0.0490(17) Uani 1 1 d . . . . .
 O12 O 0.6074(7) 0.1349(4) 0.6339(3) 0.0464(17) Uani 1 1 d . . . . .
 O10 O 0.4667(7) 0.2379(4) 0.5495(3) 0.0416(15) Uani 1 1 d . . . . .
 O4 O 0.6408(5) 0.4213(4) 0.6805(3) 0.0318(12) Uani 1 1 d . . . . .
 O16 O 0.0666(7) 0.0637(5) 0.7106(4) 0.061(2) Uani 1 1 d . . . . .
 O15 O 0.0763(7) 0.2185(5) 0.8405(4) 0.055(2) Uani 1 1 d . . . . .
 N1 N 0.7066(7) 0.4627(5) 0.5629(3) 0.0341(16) Uani 1 1 d . . . . .
 O14 O 1.0010(8) 0.5762(6) 0.4865(4) 0.064(2) Uani 1 1 d . . . . .
 C13 C 0.3776(8) 0.1219(6) 0.7020(4) 0.0344(18) Uani 1 1 d . . . . .
 H13 H 0.4513 0.1081 0.7202 0.041 Uiso 1 1 calc R . . . .
 Cl5 Cl 0.4638(14) 0.5753(8) 0.4175(5) 0.144(6) Uani 0.5 1 d . U P A 1
 C7 C 0.3700(9) 0.2890(6) 0.8122(4) 0.0372(19) Uani 1 1 d . . . . .
 H7 H 0.4455 0.2813 0.8304 0.045 Uiso 1 1 calc R . . . .
 C4 C 0.8620(10) 0.4568(7) 0.4896(5) 0.045(2) Uani 1 1 d . . . . .
 H4 H 0.9009 0.4262 0.4579 0.054 Uiso 1 1 calc R . . . .
 O1 O 0.8731(7) 0.3300(6) 0.6777(3) 0.0548(19) Uani 1 1 d . . . . .
 C14 C 0.2775(9) 0.0787(6) 0.7223(4) 0.040(2) Uani 1 1 d . . . . .
 H14 H 0.2823 0.0371 0.7539 0.048 Uiso 1 1 calc R . . . .
 Cl4 Cl 0.3423(12) 0.6493(7) 0.4872(5) 0.120(4) Uani 0.5 1 d . U P A 2
 C2 C 0.8504(10) 0.5751(7) 0.5578(5) 0.043(2) Uani 1 1 d . . . . .
 H2 H 0.8799 0.6277 0.5738 0.052 Uiso 1 1 calc R . . . .
 C21 C 0.6764(9) 0.3691(8) 0.8134(5) 0.050(3) Uani 1 1 d . . . . .
 C11 C 0.2542(8) 0.3481(6) 0.7371(4) 0.038(2) Uani 1 1 d . . . . .
 H11 H 0.2463 0.3837 0.7022 0.046 Uiso 1 1 calc R . . . .
 C8 C 0.2769(9) 0.2530(6) 0.8390(4) 0.0380(19) Uani 1 1 d . . . . .
 H8 H 0.2866 0.2216 0.8758 0.046 Uiso 1 1 calc R . . . .
 C3 C 0.9050(10) 0.5372(7) 0.5104(5) 0.048(2) Uani 1 1 d . . . . .
 C15 C 0.1718(9) 0.0979(7) 0.6951(5) 0.043(2) Uani 1 1 d . . . . .
 C5 C 0.7624(10) 0.4248(6) 0.5167(4) 0.040(2) Uani 1 1 d . . . . .
 H5 H 0.7309 0.3721 0.5016 0.048 Uiso 1 1 calc R . . . .
 C12 C -0.0402(10) 0.2280(10) 0.8142(7) 0.070(4) Uani 1 1 d . . . . .
 H12A H -0.0437 0.1967 0.7755 0.105 Uiso 1 1 calc GR . . . .
 H12B H -0.0564 0.2892 0.8070 0.105 Uiso 1 1 calc GR . . . .
 H12C H -0.0995 0.2045 0.8422 0.105 Uiso 1 1 calc GR . . . .
 C10 C 0.1536(8) 0.3120(7) 0.7611(5) 0.042(2) Uani 1 1 d . . . . .
 H10 H 0.0785 0.3211 0.7428 0.050 Uiso 1 1 calc R . . . .
 C25 C 0.4632(9) 0.3022(6) 0.5147(4) 0.040(2) Uani 1 1 d . . . . .
 C22 C 0.7136(13) 0.3741(13) 0.8800(5) 0.081(5) Uani 1 1 d . . . . .
 H22A H 0.7102 0.4342 0.8938 0.121 Uiso 1 1 calc GR . . . .
 H22B H 0.7945 0.3523 0.8844 0.121 Uiso 1 1 calc GR . . . .
 H22C H 0.6598 0.3390 0.9047 0.121 Uiso 1 1 calc GR . . . .
 C17 C 0.2727(9) 0.2013(6) 0.6330(5) 0.043(2) Uani 1 1 d . . . . .
 H17 H 0.2698 0.2451 0.6028 0.052 Uiso 1 1 calc R . . . .
 C23 C 0.7071(10) 0.1266(8) 0.6625(5) 0.048(3) Uani 1 1 d . . . . .
 C9 C 0.1655(9) 0.2614(7) 0.8133(5) 0.045(2) Uani 1 1 d . . . . .
 C20 C 0.3790(10) 0.6241(7) 0.6668(5) 0.047(2) Uani 1 1 d . . . . .
 H20A H 0.3942 0.6558 0.6290 0.070 Uiso 1 1 calc GR . . . .
 H20B H 0.4095 0.6571 0.7014 0.070 Uiso 1 1 calc GR . . . .
 H20C H 0.2937 0.6154 0.6716 0.070 Uiso 1 1 calc GR . . . .
 C24 C 0.7540(14) 0.0352(9) 0.6647(7) 0.070(4) Uani 1 1 d . . . . .
 H24A H 0.8373 0.0360 0.6769 0.104 Uiso 1 1 calc GR . . . .
 H24B H 0.7469 0.0088 0.6243 0.104 Uiso 1 1 calc GR . . . .
 H24C H 0.7082 0.0016 0.6941 0.104 Uiso 1 1 calc GR . . . .
 C1 C 0.7516(10) 0.5373(7) 0.5830(4) 0.044(2) Uani 1 1 d . . . . .
 H1 H 0.7137 0.5655 0.6160 0.053 Uiso 1 1 calc R . . . .
 C26 C 0.4115(13) 0.2873(9) 0.4519(5) 0.061(3) Uani 1 1 d . . . . .
 H26A H 0.4160 0.3409 0.4283 0.091 Uiso 1 1 calc GR . . . .
 H26B H 0.3287 0.2695 0.4557 0.091 Uiso 1 1 calc GR . . . .
 H26C H 0.4565 0.2421 0.4311 0.091 Uiso 1 1 calc GR . . . .
 C16 C 0.1703(9) 0.1596(7) 0.6495(5) 0.048(3) Uani 1 1 d . . . . .
 H16 H 0.0981 0.1733 0.6296 0.058 Uiso 1 1 calc R . . . .
 C18 C 0.0643(12) 0.0031(10) 0.7582(7) 0.069(4) Uani 1 1 d . . . . .
 H18A H 0.1124 -0.0470 0.7471 0.103 Uiso 1 1 calc GR . . . .
 H18B H -0.0174 -0.0152 0.7655 0.103 Uiso 1 1 calc GR . . . .
 H18C H 0.0963 0.0294 0.7953 0.103 Uiso 1 1 calc GR . . . .
 C6 C 1.0588(15) 0.5418(14) 0.4356(8) 0.094(5) Uani 1 1 d . . . . .
 H6A H 1.0000 0.5207 0.4064 0.142 Uiso 1 1 calc GR . . . .
 H6B H 1.1097 0.4939 0.4484 0.142 Uiso 1 1 calc GR . . . .
 H6C H 1.1072 0.5866 0.4164 0.142 Uiso 1 1 calc GR . . . .
 C27 C 0.7314(12) 0.0583(10) 0.4348(7) 0.066(3) Uani 1 1 d . . . . .
 H27A H 0.7634 0.0133 0.4622 0.080 Uiso 1 1 calc R . . . .
 H27B H 0.7986 0.0845 0.4126 0.080 Uiso 1 1 calc R . . . .
 C28 C 0.498(2) 0.6051(16) 0.4836(10) 0.130(6) Uani 1 1 d . U . . .
 H28A H 0.5605 0.5653 0.4977 0.156 Uiso 0.5 1 calc R . P A 1
 H28B H 0.4277 0.5936 0.5094 0.156 Uiso 0.5 1 calc R . P A 1
 H28C H 0.5155 0.5612 0.5150 0.156 Uiso 0.5 1 calc R . P A 2
 H28D H 0.5221 0.5853 0.4427 0.156 Uiso 0.5 1 calc R . P A 2
 C19 C 0.4397(8) 0.5382(5) 0.6641(4) 0.0349(19) Uani 1 1 d . . . . .


_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 Co2 2.8123(13) . ?
 Ru1 Co1 2.9092(13) . ?
 Ru1 Co3 2.8022(15) . ?
 Ru1 O3 2.010(6) . ?
 Ru1 O2 1.933(6) . ?
 Ru1 O6 2.122(7) . ?
 Ru1 O13 2.077(7) . ?
 Ru1 O4 1.947(6) . ?
 Ru1 O1 1.719(8) . ?
 Co2 Co1 2.7364(16) . ?
 Co2 Co3 2.8318(16) . ?
 Co2 O8 1.951(6) . ?
 Co2 O7 1.938(6) . ?
 Co2 O5 1.879(6) . ?
 Co2 N2 1.924(8) . ?
 Co2 O3 1.888(6) . ?
 Co2 O4 1.904(6) . ?
 Co1 Co3 2.7271(16) . ?
 Co1 O11 1.949(6) . ?
 Co1 O9 1.946(6) . ?
 Co1 O5 1.876(6) . ?
 Co1 O2 1.885(6) . ?
 Co1 O4 1.879(6) . ?
 Co1 N1 1.935(8) . ?
 Co3 N3 1.943(8) . ?
 Co3 O5 1.878(6) . ?
 Co3 O3 1.891(6) . ?
 Co3 O2 1.899(6) . ?
 Co3 O12 1.967(7) . ?
 Co3 O10 1.944(6) . ?
 Cl1 C27 1.741(13) . ?
 Cl3 C28 1.84(2) . ?
 Cl2 C27 1.748(15) . ?
 O11 C25 1.277(12) . ?
 O9 C19 1.269(11) . ?
 O8 C19 1.270(11) . ?
 N3 C13 1.327(12) . ?
 N3 C17 1.333(13) . ?
 O7 C21 1.266(13) . ?
 N2 C7 1.362(12) . ?
 N2 C11 1.343(12) . ?
 O6 C21 1.242(14) . ?
 O13 C23 1.203(15) . ?
 O12 C23 1.296(14) . ?
 O10 C25 1.256(12) . ?
 O16 C15 1.346(13) . ?
 O16 C18 1.406(15) . ?
 O15 C12 1.447(14) . ?
 O15 C9 1.349(13) . ?
 N1 C5 1.332(12) . ?
 N1 C1 1.340(13) . ?
 O14 C3 1.350(13) . ?
 O14 C6 1.402(17) . ?
 C13 H13 0.9500 . ?
 C13 C14 1.388(14) . ?
 Cl5 C28 1.57(2) . ?
 C7 H7 0.9500 . ?
 C7 C8 1.329(14) . ?
 C4 H4 0.9500 . ?
 C4 C3 1.415(15) . ?
 C4 C5 1.368(15) . ?
 C14 H14 0.9500 . ?
 C14 C15 1.369(14) . ?
 Cl4 C28 1.89(3) . ?
 C2 H2 0.9500 . ?
 C2 C3 1.345(15) . ?
 C2 C1 1.377(15) . ?
 C21 C22 1.526(14) . ?
 C11 H11 0.9500 . ?
 C11 C10 1.373(13) . ?
 C8 H8 0.9500 . ?
 C8 C9 1.387(15) . ?
 C15 C16 1.387(15) . ?
 C5 H5 0.9500 . ?
 C12 H12A 0.9800 . ?
 C12 H12B 0.9800 . ?
 C12 H12C 0.9800 . ?
 C10 H10 0.9500 . ?
 C10 C9 1.395(15) . ?
 C25 C26 1.518(13) . ?
 C22 H22A 0.9800 . ?
 C22 H22B 0.9800 . ?
 C22 H22C 0.9800 . ?
 C17 H17 0.9500 . ?
 C17 C16 1.375(15) . ?
 C23 C24 1.514(17) . ?
 C20 H20A 0.9800 . ?
 C20 H20B 0.9800 . ?
 C20 H20C 0.9800 . ?
 C20 C19 1.500(13) . ?
 C24 H24A 0.9800 . ?
 C24 H24B 0.9800 . ?
 C24 H24C 0.9800 . ?
 C1 H1 0.9500 . ?
 C26 H26A 0.9800 . ?
 C26 H26B 0.9800 . ?
 C26 H26C 0.9800 . ?
 C16 H16 0.9500 . ?
 C18 H18A 0.9800 . ?
 C18 H18B 0.9800 . ?
 C18 H18C 0.9800 . ?
 C6 H6A 0.9800 . ?
 C6 H6B 0.9800 . ?
 C6 H6C 0.9800 . ?
 C27 H27A 0.9900 . ?
 C27 H27B 0.9900 . ?
 C28 H28A 0.9900 . ?
 C28 H28B 0.9900 . ?
 C28 H28C 0.9900 . ?
 C28 H28D 0.9900 . ?

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
 Co2 Ru1 Co1 57.11(4) . . ?
 Co3 Ru1 Co2 60.58(4) . . ?
 Co3 Ru1 Co1 57.00(4) . . ?
 O3 Ru1 Co2 42.14(17) . . ?
 O3 Ru1 Co1 82.00(17) . . ?
 O3 Ru1 Co3 42.41(17) . . ?
 O3 Ru1 O6 81.6(3) . . ?
 O3 Ru1 O13 82.1(3) . . ?
 O2 Ru1 Co2 84.79(19) . . ?
 O2 Ru1 Co1 39.74(18) . . ?
 O2 Ru1 Co3 42.53(18) . . ?
 O2 Ru1 O3 84.3(2) . . ?
 O2 Ru1 O6 162.9(3) . . ?
 O2 Ru1 O13 92.0(3) . . ?
 O2 Ru1 O4 79.4(2) . . ?
 O6 Ru1 Co2 78.2(2) . . ?
 O6 Ru1 Co1 127.8(2) . . ?
 O6 Ru1 Co3 124.0(2) . . ?
 O13 Ru1 Co2 124.2(2) . . ?
 O13 Ru1 Co1 130.3(2) . . ?
 O13 Ru1 Co3 80.2(2) . . ?
 O13 Ru1 O6 95.6(3) . . ?
 O4 Ru1 Co2 42.49(18) . . ?
 O4 Ru1 Co1 39.64(17) . . ?
 O4 Ru1 Co3 84.54(18) . . ?
 O4 Ru1 O3 84.0(3) . . ?
 O4 Ru1 O6 89.5(3) . . ?
 O4 Ru1 O13 164.2(3) . . ?
 O1 Ru1 Co2 146.8(3) . . ?
 O1 Ru1 Co1 115.3(3) . . ?
 O1 Ru1 Co3 147.2(3) . . ?
 O1 Ru1 O3 162.7(3) . . ?
 O1 Ru1 O2 109.0(3) . . ?
 O1 Ru1 O6 86.9(3) . . ?
 O1 Ru1 O13 86.3(4) . . ?
 O1 Ru1 O4 108.8(3) . . ?
 Ru1 Co2 Co3 59.53(4) . . ?
 Co1 Co2 Ru1 63.23(4) . . ?
 Co1 Co2 Co3 58.62(4) . . ?
 O8 Co2 Ru1 131.00(19) . . ?
 O8 Co2 Co1 83.00(19) . . ?
 O8 Co2 Co3 130.70(19) . . ?
 O7 Co2 Ru1 85.5(2) . . ?
 O7 Co2 Co1 133.3(2) . . ?
 O7 Co2 Co3 133.6(2) . . ?
 O7 Co2 O8 94.8(3) . . ?
 O5 Co2 Ru1 88.25(18) . . ?
 O5 Co2 Co1 43.17(17) . . ?
 O5 Co2 Co3 41.06(18) . . ?
 O5 Co2 O8 90.0(3) . . ?
 O5 Co2 O7 173.6(3) . . ?
 O5 Co2 N2 94.0(3) . . ?
 O5 Co2 O3 82.5(3) . . ?
 O5 Co2 O4 86.0(2) . . ?
 N2 Co2 Ru1 136.7(2) . . ?
 N2 Co2 Co1 136.6(2) . . ?
 N2 Co2 Co3 95.7(2) . . ?
 N2 Co2 O8 92.3(3) . . ?
 N2 Co2 O7 90.0(3) . . ?
 O3 Co2 Ru1 45.57(19) . . ?
 O3 Co2 Co1 89.01(18) . . ?
 O3 Co2 Co3 41.50(18) . . ?
 O3 Co2 O8 171.6(3) . . ?
 O3 Co2 O7 92.4(3) . . ?
 O3 Co2 N2 91.8(3) . . ?
 O3 Co2 O4 88.6(3) . . ?
 O4 Co2 Ru1 43.70(18) . . ?
 O4 Co2 Co1 43.30(18) . . ?
 O4 Co2 Co3 84.47(18) . . ?
 O4 Co2 O8 87.3(3) . . ?
 O4 Co2 O7 90.1(3) . . ?
 O4 Co2 N2 179.6(3) . . ?
 Co2 Co1 Ru1 59.66(4) . . ?
 Co3 Co1 Ru1 59.52(4) . . ?
 Co3 Co1 Co2 62.44(4) . . ?
 O11 Co1 Ru1 132.1(2) . . ?
 O11 Co1 Co2 130.9(2) . . ?
 O11 Co1 Co3 83.85(19) . . ?
 O9 Co1 Ru1 131.03(19) . . ?
 O9 Co1 Co2 83.17(19) . . ?
 O9 Co1 Co3 131.21(19) . . ?
 O9 Co1 O11 95.9(3) . . ?
 O5 Co1 Ru1 85.46(18) . . ?
 O5 Co1 Co2 43.26(17) . . ?
 O5 Co1 Co3 43.43(18) . . ?
 O5 Co1 O11 87.7(3) . . ?
 O5 Co1 O9 87.8(3) . . ?
 O5 Co1 O2 87.0(3) . . ?
 O5 Co1 O4 86.8(3) . . ?
 O5 Co1 N1 177.8(3) . . ?
 O2 Co1 Ru1 40.98(18) . . ?
 O2 Co1 Co2 87.89(18) . . ?
 O2 Co1 Co3 44.08(19) . . ?
 O2 Co1 O11 91.3(3) . . ?
 O2 Co1 O9 170.9(3) . . ?
 O2 Co1 N1 90.9(3) . . ?
 O4 Co1 Ru1 41.39(19) . . ?
 O4 Co1 Co2 44.03(19) . . ?
 O4 Co1 Co3 87.98(19) . . ?
 O4 Co1 O11 171.8(3) . . ?
 O4 Co1 O9 89.9(3) . . ?
 O4 Co1 O2 82.4(3) . . ?
 O4 Co1 N1 93.0(3) . . ?
 N1 Co1 Ru1 92.9(2) . . ?
 N1 Co1 Co2 136.7(2) . . ?
 N1 Co1 Co3 134.4(2) . . ?
 N1 Co1 O11 92.4(3) . . ?
 N1 Co1 O9 94.4(3) . . ?
 Ru1 Co3 Co2 59.89(4) . . ?
 Co1 Co3 Ru1 63.48(4) . . ?
 Co1 Co3 Co2 58.94(4) . . ?
 N3 Co3 Ru1 139.4(2) . . ?
 N3 Co3 Co2 97.6(2) . . ?
 N3 Co3 Co1 136.6(2) . . ?
 N3 Co3 O12 90.1(3) . . ?
 N3 Co3 O10 90.2(3) . . ?
 O5 Co3 Ru1 88.58(17) . . ?
 O5 Co3 Co2 41.10(17) . . ?
 O5 Co3 Co1 43.37(17) . . ?
 O5 Co3 N3 94.2(3) . . ?
 O5 Co3 O3 82.5(3) . . ?
 O5 Co3 O2 86.5(3) . . ?
 O5 Co3 O12 171.9(3) . . ?
 O5 Co3 O10 90.1(3) . . ?
 O3 Co3 Ru1 45.80(19) . . ?
 O3 Co3 Co2 41.43(18) . . ?
 O3 Co3 Co1 89.24(19) . . ?
 O3 Co3 N3 94.4(3) . . ?
 O3 Co3 O2 88.6(3) . . ?
 O3 Co3 O12 90.4(3) . . ?
 O3 Co3 O10 171.6(3) . . ?
 O2 Co3 Ru1 43.49(18) . . ?
 O2 Co3 Co2 84.85(19) . . ?
 O2 Co3 Co1 43.68(19) . . ?
 O2 Co3 N3 177.0(3) . . ?
 O2 Co3 O12 89.6(3) . . ?
 O2 Co3 O10 86.9(3) . . ?
 O12 Co3 Ru1 83.7(2) . . ?
 O12 Co3 Co2 131.5(2) . . ?
 O12 Co3 Co1 133.2(2) . . ?
 O10 Co3 Ru1 130.4(2) . . ?
 O10 Co3 Co2 130.9(2) . . ?
 O10 Co3 Co1 82.6(2) . . ?
 O10 Co3 O12 96.7(3) . . ?
 C25 O11 Co1 121.6(6) . . ?
 C19 O9 Co1 123.5(6) . . ?
 C19 O8 Co2 123.3(6) . . ?
 C13 N3 Co3 122.4(6) . . ?
 C13 N3 C17 118.4(8) . . ?
 C17 N3 Co3 119.2(6) . . ?
 C21 O7 Co2 123.7(7) . . ?
 Co1 O5 Co2 93.6(2) . . ?
 Co1 O5 Co3 93.2(3) . . ?
 Co3 O5 Co2 97.8(3) . . ?
 C7 N2 Co2 121.4(6) . . ?
 C11 N2 Co2 122.3(6) . . ?
 C11 N2 C7 116.3(8) . . ?
 Co2 O3 Ru1 92.3(3) . . ?
 Co2 O3 Co3 97.1(3) . . ?
 Co3 O3 Ru1 91.8(3) . . ?
 Co1 O2 Ru1 99.3(3) . . ?
 Co1 O2 Co3 92.2(3) . . ?
 Co3 O2 Ru1 94.0(3) . . ?
 C21 O6 Ru1 124.2(6) . . ?
 C23 O13 Ru1 123.5(7) . . ?
 C23 O12 Co3 122.4(8) . . ?
 C25 O10 Co3 123.7(6) . . ?
 Co2 O4 Ru1 93.8(3) . . ?
 Co1 O4 Ru1 99.0(3) . . ?
 Co1 O4 Co2 92.7(3) . . ?
 C15 O16 C18 117.9(9) . . ?
 C9 O15 C12 116.9(8) . . ?
 C5 N1 Co1 121.6(6) . . ?
 C5 N1 C1 116.9(9) . . ?
 C1 N1 Co1 121.3(7) . . ?
 C3 O14 C6 121.0(12) . . ?
 N3 C13 H13 118.1 . . ?
 N3 C13 C14 123.8(9) . . ?
 C14 C13 H13 118.1 . . ?
 N2 C7 H7 118.2 . . ?
 C8 C7 N2 123.6(9) . . ?
 C8 C7 H7 118.2 . . ?
 C3 C4 H4 121.2 . . ?
 C5 C4 H4 121.2 . . ?
 C5 C4 C3 117.5(9) . . ?
 C13 C14 H14 121.1 . . ?
 C15 C14 C13 117.8(8) . . ?
 C15 C14 H14 121.1 . . ?
 C3 C2 H2 120.1 . . ?
 C3 C2 C1 119.9(10) . . ?
 C1 C2 H2 120.1 . . ?
 O7 C21 C22 118.4(11) . . ?
 O6 C21 O7 127.3(9) . . ?
 O6 C21 C22 114.2(10) . . ?
 N2 C11 H11 118.0 . . ?
 N2 C11 C10 124.0(9) . . ?
 C10 C11 H11 118.0 . . ?
 C7 C8 H8 120.0 . . ?
 C7 C8 C9 119.9(9) . . ?
 C9 C8 H8 120.0 . . ?
 O14 C3 C4 123.0(10) . . ?
 C2 C3 O14 118.4(10) . . ?
 C2 C3 C4 118.5(10) . . ?
 O16 C15 C14 125.1(9) . . ?
 O16 C15 C16 116.4(9) . . ?
 C14 C15 C16 118.4(9) . . ?
 N1 C5 C4 124.2(8) . . ?
 N1 C5 H5 117.9 . . ?
 C4 C5 H5 117.9 . . ?
 O15 C12 H12A 109.5 . . ?
 O15 C12 H12B 109.5 . . ?
 O15 C12 H12C 109.5 . . ?
 H12A C12 H12B 109.5 . . ?
 H12A C12 H12C 109.5 . . ?
 H12B C12 H12C 109.5 . . ?
 C11 C10 H10 121.1 . . ?
 C11 C10 C9 117.7(9) . . ?
 C9 C10 H10 121.1 . . ?
 O11 C25 C26 115.8(9) . . ?
 O10 C25 O11 127.7(8) . . ?
 O10 C25 C26 116.4(9) . . ?
 C21 C22 H22A 109.5 . . ?
 C21 C22 H22B 109.5 . . ?
 C21 C22 H22C 109.5 . . ?
 H22A C22 H22B 109.5 . . ?
 H22A C22 H22C 109.5 . . ?
 H22B C22 H22C 109.5 . . ?
 N3 C17 H17 119.4 . . ?
 N3 C17 C16 121.2(9) . . ?
 C16 C17 H17 119.4 . . ?
 O13 C23 O12 128.9(10) . . ?
 O13 C23 C24 116.8(10) . . ?
 O12 C23 C24 114.4(12) . . ?
 O15 C9 C8 116.8(9) . . ?
 O15 C9 C10 124.8(9) . . ?
 C8 C9 C10 118.4(9) . . ?
 H20A C20 H20B 109.5 . . ?
 H20A C20 H20C 109.5 . . ?
 H20B C20 H20C 109.5 . . ?
 C19 C20 H20A 109.5 . . ?
 C19 C20 H20B 109.5 . . ?
 C19 C20 H20C 109.5 . . ?
 C23 C24 H24A 109.5 . . ?
 C23 C24 H24B 109.5 . . ?
 C23 C24 H24C 109.5 . . ?
 H24A C24 H24B 109.5 . . ?
 H24A C24 H24C 109.5 . . ?
 H24B C24 H24C 109.5 . . ?
 N1 C1 C2 122.9(9) . . ?
 N1 C1 H1 118.6 . . ?
 C2 C1 H1 118.6 . . ?
 C25 C26 H26A 109.5 . . ?
 C25 C26 H26B 109.5 . . ?
 C25 C26 H26C 109.5 . . ?
 H26A C26 H26B 109.5 . . ?
 H26A C26 H26C 109.5 . . ?
 H26B C26 H26C 109.5 . . ?
 C15 C16 H16 119.8 . . ?
 C17 C16 C15 120.3(9) . . ?
 C17 C16 H16 119.8 . . ?
 O16 C18 H18A 109.5 . . ?
 O16 C18 H18B 109.5 . . ?
 O16 C18 H18C 109.5 . . ?
 H18A C18 H18B 109.5 . . ?
 H18A C18 H18C 109.5 . . ?
 H18B C18 H18C 109.5 . . ?
 O14 C6 H6A 109.5 . . ?
 O14 C6 H6B 109.5 . . ?
 O14 C6 H6C 109.5 . . ?
 H6A C6 H6B 109.5 . . ?
 H6A C6 H6C 109.5 . . ?
 H6B C6 H6C 109.5 . . ?
 Cl1 C27 Cl2 111.3(8) . . ?
 Cl1 C27 H27A 109.4 . . ?
 Cl1 C27 H27B 109.4 . . ?
 Cl2 C27 H27A 109.4 . . ?
 Cl2 C27 H27B 109.4 . . ?
 H27A C27 H27B 108.0 . . ?
 Cl3 C28 Cl4 86.7(12) . . ?
 Cl3 C28 H28A 106.3 . . ?
 Cl3 C28 H28B 106.3 . . ?
 Cl3 C28 H28C 114.2 . . ?
 Cl3 C28 H28D 114.2 . . ?
 Cl5 C28 Cl3 124.1(14) . . ?
 Cl5 C28 H28A 106.3 . . ?
 Cl5 C28 H28B 106.3 . . ?
 Cl4 C28 H28C 114.2 . . ?
 Cl4 C28 H28D 114.2 . . ?
 H28A C28 H28B 106.4 . . ?
 H28C C28 H28D 111.4 . . ?
 O9 C19 O8 126.8(8) . . ?
 O9 C19 C20 117.7(8) . . ?
 O8 C19 C20 115.5(8) . . ?

_olex2_submission_special_instructions  'No special instructions were received'
loop_
  _twin_individual_id
  _twin_individual_mass_fraction_refined
 1 0.91(3)
 2 0.09(3)

#===END

data_JA_2-MeCN
_audit_creation_date               2019-06-07
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2018/3'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C28 H36 Co3 N4 O15 Ru, B F4, 3.5(C2 H3 N)'
_chemical_formula_sum              'C35 H46.50 B Co3 F4 N7.50 O15 Ru'
_chemical_formula_weight           1176.96
_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' 0.0037 0.0017 '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'
 'B' 'B' 0.0015 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Co' 'Co' 0.3576 1.0111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'F' 'F' 0.0189 0.0109 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0070 0.0034 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0123 0.0065 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Ru' 'Ru' -1.1642 0.8734
 '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/n 1'
_space_group_name_Hall             '-P 2yn'
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                     15.6166(10)
_cell_length_b                     14.8708(10)
_cell_length_c                     20.7444(13)
_cell_angle_alpha                  90
_cell_angle_beta                   99.329(3)
_cell_angle_gamma                  90
_cell_volume                       4753.8(5)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      1977
_cell_measurement_temperature      100.15
_cell_measurement_theta_max        10.501
_cell_measurement_theta_min        2.668
_shelx_estimated_absorpt_T_max     0.928
_shelx_estimated_absorpt_T_min     0.751
_exptl_absorpt_coefficient_mu      1.516
_exptl_absorpt_correction_T_max    0.7453
_exptl_absorpt_correction_T_min    0.5298
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details    
 'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1774 before and 0.0839 after correction. The Ratio of minimum to maximum transmission is 0.7109. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'clear dark brown'
_exptl_crystal_colour_lustre       clear
_exptl_crystal_colour_modifier     dark
_exptl_crystal_colour_primary      brown
_exptl_crystal_density_diffrn      1.644
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         plate
_exptl_crystal_F_000               2380
_exptl_crystal_size_max            0.2
_exptl_crystal_size_mid            0.2
_exptl_crystal_size_min            0.05
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0680
_diffrn_reflns_av_unetI/netI       0.0539
_diffrn_reflns_Laue_measured_fraction_full  0.971
_diffrn_reflns_Laue_measured_fraction_max  0.963
_diffrn_reflns_limit_h_max         18
_diffrn_reflns_limit_h_min         -18
_diffrn_reflns_limit_k_max         17
_diffrn_reflns_limit_k_min         -17
_diffrn_reflns_limit_l_max         25
_diffrn_reflns_limit_l_min         -25
_diffrn_reflns_number              41669
_diffrn_reflns_point_group_measured_fraction_full  0.971
_diffrn_reflns_point_group_measured_fraction_max  0.963
_diffrn_reflns_theta_full          25.930
_diffrn_reflns_theta_max           26.177
_diffrn_reflns_theta_min           1.951
_diffrn_ambient_temperature        100.15
_diffrn_detector_area_resol_mean   10.42
_diffrn_measured_fraction_theta_full  0.971
_diffrn_measured_fraction_theta_max  0.963
_diffrn_measurement_device_type    'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method         'φ and ω shutterless scans'
_diffrn_radiation_monochromator    'silicon 111'
_diffrn_radiation_type             'synchrotron'
_diffrn_radiation_wavelength       0.7288
_diffrn_source
;
Advanced Light Source, station 11.3.1
;
_diffrn_standards_number           0
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  5982
_reflns_number_total               8498
_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         'SAINT V8.38A (?, 2016)'
_computing_data_collection         ?
_computing_data_reduction          'SAINT V8.38A (?, 2016)'
_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           2.682
_refine_diff_density_min           -1.454
_refine_diff_density_rms           0.202
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.153
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       625
_refine_ls_number_reflns           8498
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.1399
_refine_ls_R_factor_gt             0.1001
_refine_ls_restrained_S_all        1.153
_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)+(0.0003P)²+113.4887P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1958
_refine_ls_wR_factor_ref           0.2201
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: C29(0.5) C30(0.5) H30A(0.5) H30B(0.5) H30C(0.5) N6(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C21(H21), C25(H25), C15(H15), C9(H9), C10(H10), C12(H12), C19(H19), C13(H13),
 C24(H24), C18(H18), C22(H22), C16(H16)
3.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C8(H8A,H8B,H8C), C6(H6A,H6B,H6C), C2(H2A,H2B,H2C), C14(H14A,
 H14B,H14C), C26(H26A,H26B,H26C), C01M(H01A,H01B,H01C), C20(H20A,H20B,H20C),
 C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C28(H28A,H28B,H28C), C30(H30A,H30B,
 H30C)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       dual
_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 0.25777(6) 0.43967(5) 0.38338(4) 0.0320(2) Uani 1 1 d . . . . .
 Co2 Co 0.40254(9) 0.49849(8) 0.33569(7) 0.0283(3) Uani 1 1 d . . . . .
 Co1 Co 0.40915(9) 0.32730(8) 0.38094(6) 0.0284(3) Uani 1 1 d . . . . .
 Co3 Co 0.29313(9) 0.36147(8) 0.27125(6) 0.0288(3) Uani 1 1 d . . . . .
 O1 O 0.2825(4) 0.4814(4) 0.3012(3) 0.0212(13) Uani 1 1 d . . . . .
 O4 O 0.3813(4) 0.4424(4) 0.4135(3) 0.0203(13) Uani 1 1 d . . . . .
 O2 O 0.2874(4) 0.3197(4) 0.3567(3) 0.0236(14) Uani 1 1 d . . . . .
 O8 O 0.4231(5) 0.2145(4) 0.3390(3) 0.0296(16) Uani 1 1 d . . . . .
 O7 O 0.3208(5) 0.2399(4) 0.2479(3) 0.0302(16) Uani 1 1 d . . . . .
 O10 O 0.5245(4) 0.4977(4) 0.3728(3) 0.0309(16) Uani 1 1 d . . . . .
 O9 O 0.5309(4) 0.3497(4) 0.4040(3) 0.0288(15) Uani 1 1 d . . . . .
 O11 O 0.3788(4) 0.6146(4) 0.3734(3) 0.0284(15) Uani 1 1 d . . . . .
 O3 O 0.4116(4) 0.3825(4) 0.3014(3) 0.0303(16) Uani 1 1 d . . . . .
 O5 O 0.1316(4) 0.4193(5) 0.3393(4) 0.0365(18) Uani 1 1 d . . . . .
 O6 O 0.1679(5) 0.3478(4) 0.2498(3) 0.0323(17) Uani 1 1 d . . . . .
 O12 O 0.2522(5) 0.5733(5) 0.4091(3) 0.0366(17) Uani 1 1 d . . . . .
 N2 N 0.4273(5) 0.5581(5) 0.2573(4) 0.0265(18) Uani 1 1 d . . . . .
 O15 O 0.3008(5) 0.4956(5) -0.0045(4) 0.0397(18) Uani 1 1 d . . . . .
 O14 O 0.4771(5) 0.6707(5) 0.0861(4) 0.045(2) Uani 1 1 d . . . . .
 N3 N 0.2962(6) 0.4019(5) 0.1829(4) 0.030(2) Uani 1 1 d . . . . .
 O13 O 0.3646(5) 0.1950(5) 0.6493(4) 0.044(2) Uani 1 1 d . . . . .
 N1 N 0.4045(5) 0.2745(5) 0.4658(4) 0.0293(19) Uani 1 1 d . . . . .
 N4 N 0.2290(6) 0.4009(6) 0.4732(5) 0.042(2) Uani 1 1 d . . . . .
 F3 F 0.2728(8) 0.5010(7) 0.7229(5) 0.101(3) Uani 1 1 d . . . . .
 F2 F 0.1507(6) 0.4350(7) 0.7416(6) 0.101(3) Uani 1 1 d . . . . .
 F4 F 0.2679(7) 0.3521(6) 0.7343(5) 0.094(3) Uani 1 1 d . . . . .
 C21 C 0.3672(7) 0.3902(6) 0.1559(5) 0.032(2) Uani 1 1 d . . . . .
 H21 H 0.415758 0.361232 0.180946 0.039 Uiso 1 1 calc R . . . .
 C25 C 0.2275(7) 0.4436(6) 0.1471(5) 0.034(2) Uani 1 1 d . . . . .
 H25 H 0.176371 0.452559 0.165627 0.040 Uiso 1 1 calc R . . . .
 C7 C 0.3131(7) 0.6275(6) 0.3988(5) 0.030(2) Uani 1 1 d . . . . .
 C15 C 0.5018(7) 0.5458(6) 0.2356(5) 0.032(2) Uani 1 1 d . . . . .
 H15 H 0.544820 0.509002 0.260373 0.038 Uiso 1 1 calc R . . . .
 F1 F 0.2660(7) 0.4412(8) 0.8204(4) 0.099(4) Uani 1 1 d . . . . .
 C5 C 0.5638(7) 0.4272(7) 0.3977(5) 0.032(2) Uani 1 1 d . . . . .
 C3 C 0.3811(7) 0.1934(6) 0.2831(5) 0.031(2) Uani 1 1 d . . . . .
 C11 C 0.3772(7) 0.2149(7) 0.5887(5) 0.033(2) Uani 1 1 d . . . . .
 C9 C 0.4419(7) 0.3163(7) 0.5214(5) 0.041(3) Uani 1 1 d . . . . .
 H9 H 0.478105 0.366814 0.517885 0.049 Uiso 1 1 calc R . . . .
 C10 C 0.4298(7) 0.2891(7) 0.5819(5) 0.034(2) Uani 1 1 d . . . . .
 H10 H 0.457124 0.320687 0.619452 0.040 Uiso 1 1 calc R . . . .
 C12 C 0.3397(7) 0.1696(7) 0.5324(6) 0.040(3) Uani 1 1 d . . . . .
 H12 H 0.303570 0.118596 0.534578 0.048 Uiso 1 1 calc R . . . .
 C19 C 0.3694(7) 0.6152(7) 0.2245(5) 0.032(2) Uani 1 1 d . . . . .
 H19 H 0.318308 0.628518 0.242089 0.039 Uiso 1 1 calc R . . . .
 C13 C 0.3570(7) 0.2019(7) 0.4721(6) 0.040(3) Uani 1 1 d . . . . .
 H13 H 0.333428 0.169936 0.433665 0.047 Uiso 1 1 calc R . . . .
 C17 C 0.4564(7) 0.6408(7) 0.1427(5) 0.035(2) Uani 1 1 d . . . . .
 C24 C 0.2295(7) 0.4734(7) 0.0845(5) 0.034(3) Uani 1 1 d . . . . .
 H24 H 0.179407 0.500908 0.060315 0.041 Uiso 1 1 calc R . . . .
 C18 C 0.3804(7) 0.6555(7) 0.1663(5) 0.035(2) Uani 1 1 d . . . . .
 H18 H 0.336354 0.692655 0.143213 0.041 Uiso 1 1 calc R . . . .
 C1 C 0.1156(7) 0.3780(7) 0.2823(5) 0.034(2) Uani 1 1 d . . . . .
 C22 C 0.3738(7) 0.4186(7) 0.0925(5) 0.037(3) Uani 1 1 d . . . . .
 H22 H 0.424994 0.407267 0.074552 0.044 Uiso 1 1 calc R . . . .
 C23 C 0.3037(7) 0.4639(7) 0.0563(5) 0.036(3) Uani 1 1 d . . . . .
 N8 N 0.4868(8) -0.0119(8) 0.4070(6) 0.062(3) Uani 1 1 d . . . . .
 C4 C 0.4051(8) 0.1066(7) 0.2530(6) 0.040(3) Uani 1 1 d . . . . .
 H4A H 0.447761 0.118771 0.224251 0.060 Uiso 1 1 calc GR . . . .
 H4B H 0.353115 0.079637 0.227572 0.060 Uiso 1 1 calc GR . . . .
 H4C H 0.430135 0.065056 0.287653 0.060 Uiso 1 1 calc GR . . . .
 C8 C 0.3009(8) 0.7244(7) 0.4206(6) 0.047(3) Uani 1 1 d . . . . .
 H8A H 0.339320 0.735678 0.462092 0.071 Uiso 1 1 calc GR . . . .
 H8B H 0.240470 0.733372 0.426438 0.071 Uiso 1 1 calc GR . . . .
 H8C H 0.315158 0.766068 0.387348 0.071 Uiso 1 1 calc GR . . . .
 C01D C 0.2159(8) 0.3848(7) 0.5244(7) 0.044(3) Uani 1 1 d . . . . .
 N7 N 0.0740(8) 0.1865(9) 0.6330(6) 0.070(4) Uani 1 1 d . . . . .
 C6 C 0.6581(8) 0.4383(8) 0.4233(6) 0.045(3) Uani 1 1 d . . . . .
 H6A H 0.685320 0.473204 0.392016 0.068 Uiso 1 1 calc GR . . . .
 H6B H 0.685572 0.379057 0.429416 0.068 Uiso 1 1 calc GR . . . .
 H6C H 0.665249 0.470078 0.465224 0.068 Uiso 1 1 calc GR . . . .
 C2 C 0.0187(8) 0.3709(8) 0.2553(6) 0.049(3) Uani 1 1 d . . . . .
 H2A H -0.000449 0.308582 0.258845 0.074 Uiso 1 1 calc GR . . . .
 H2B H 0.008464 0.389215 0.209273 0.074 Uiso 1 1 calc GR . . . .
 H2C H -0.013953 0.410286 0.280334 0.074 Uiso 1 1 calc GR . . . .
 C16 C 0.5196(8) 0.5837(8) 0.1791(6) 0.046(3) Uani 1 1 d . . . . .
 H16 H 0.573160 0.572174 0.164524 0.055 Uiso 1 1 calc R . . . .
 C33 C 0.5335(8) 0.0465(9) 0.4185(6) 0.044(3) Uani 1 1 d . . . . .
 C14 C 0.3107(8) 0.1196(9) 0.6580(6) 0.048(3) Uani 1 1 d . . . . .
 H14A H 0.250950 0.132148 0.637371 0.071 Uiso 1 1 calc GR . . . .
 H14B H 0.312303 0.108835 0.704816 0.071 Uiso 1 1 calc GR . . . .
 H14C H 0.332063 0.066223 0.637925 0.071 Uiso 1 1 calc GR . . . .
 C31 C 0.0886(9) 0.1933(9) 0.6887(7) 0.052(3) Uani 1 1 d . . . . .
 C26 C 0.3785(8) 0.4908(9) -0.0327(6) 0.048(3) Uani 1 1 d . . . . .
 H26A H 0.369880 0.523109 -0.074424 0.072 Uiso 1 1 calc GR . . . .
 H26B H 0.392184 0.427690 -0.040110 0.072 Uiso 1 1 calc GR . . . .
 H26C H 0.426475 0.518243 -0.002928 0.072 Uiso 1 1 calc GR . . . .
 C01M C 0.2013(9) 0.3633(10) 0.5914(6) 0.059(4) Uani 1 1 d . . . . .
 H01A H 0.172509 0.304770 0.591406 0.088 Uiso 1 1 calc GR . . . .
 H01B H 0.164655 0.409752 0.606377 0.088 Uiso 1 1 calc GR . . . .
 H01C H 0.257215 0.361136 0.620697 0.088 Uiso 1 1 calc GR . . . .
 C20 C 0.4169(8) 0.7296(9) 0.0477(7) 0.054(3) Uani 1 1 d . . . . .
 H20A H 0.441000 0.749513 0.009297 0.081 Uiso 1 1 calc GR . . . .
 H20B H 0.406215 0.781969 0.073917 0.081 Uiso 1 1 calc GR . . . .
 H20C H 0.362177 0.697676 0.033472 0.081 Uiso 1 1 calc GR . . . .
 C32 C 0.1073(10) 0.2012(10) 0.7589(6) 0.061(4) Uani 1 1 d . . . . .
 H32A H 0.133214 0.260185 0.770770 0.092 Uiso 1 1 calc GR . . . .
 H32B H 0.148059 0.153826 0.776655 0.092 Uiso 1 1 calc GR . . . .
 H32C H 0.053463 0.194984 0.777068 0.092 Uiso 1 1 calc GR . . . .
 N5 N 0.1992(12) 0.7800(11) 0.5509(10) 0.114(7) Uani 1 1 d . . . . .
 B1 B 0.2384(11) 0.4339(12) 0.7554(8) 0.055(4) Uani 1 1 d . . . . .
 C27 C 0.1780(11) 0.7460(11) 0.5962(9) 0.072(5) Uani 1 1 d . . . . .
 C34 C 0.5934(11) 0.1193(9) 0.4337(10) 0.103(8) Uani 1 1 d . . . . .
 H34A H 0.602525 0.149053 0.393146 0.154 Uiso 1 1 calc GR . . . .
 H34B H 0.648864 0.096011 0.456426 0.154 Uiso 1 1 calc GR . . . .
 H34C H 0.569891 0.162710 0.461743 0.154 Uiso 1 1 calc GR . . . .
 C28 C 0.1554(11) 0.7044(11) 0.6533(8) 0.079(5) Uani 1 1 d . . . . .
 H28A H 0.092953 0.691909 0.646277 0.119 Uiso 1 1 calc GR . . . .
 H28B H 0.170087 0.744874 0.690712 0.119 Uiso 1 1 calc GR . . . .
 H28C H 0.187608 0.647999 0.661879 0.119 Uiso 1 1 calc GR . . . .
 C29 C 0.0708(16) 0.5808(14) 0.4924(15) 0.044(6) Uani 0.5 1 d . . P . .
 C30 C 0.0573(13) 0.6132(17) 0.4305(13) 0.046(6) Uani 0.5 1 d . . P . .
 H30A H 0.002841 0.588871 0.406791 0.069 Uiso 0.5 1 calc GR . P . .
 H30B H 0.105456 0.595320 0.408391 0.069 Uiso 0.5 1 calc GR . P . .
 H30C H 0.053718 0.679000 0.431671 0.069 Uiso 0.5 1 calc GR . P . .
 N6 N 0.0881(17) 0.5576(17) 0.5448(16) 0.076(8) Uani 0.5 1 d . . 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
 Ru1 O1 1.912(6) . ?
 Ru1 O4 1.929(6) . ?
 Ru1 O2 1.946(6) . ?
 Ru1 O5 2.056(7) . ?
 Ru1 O12 2.063(7) . ?
 Ru1 N4 2.068(11) . ?
 Co2 O1 1.912(6) . ?
 Co2 O4 1.893(6) . ?
 Co2 O10 1.935(7) . ?
 Co2 O11 1.956(7) . ?
 Co2 O3 1.880(6) . ?
 Co2 N2 1.944(9) . ?
 Co1 O4 1.915(6) . ?
 Co1 O2 1.890(6) . ?
 Co1 O8 1.918(6) . ?
 Co1 O9 1.914(7) . ?
 Co1 O3 1.849(7) . ?
 Co1 N1 1.939(8) . ?
 Co3 O1 1.904(6) . ?
 Co3 O2 1.894(6) . ?
 Co3 O7 1.938(6) . ?
 Co3 O3 1.880(6) . ?
 Co3 O6 1.945(7) . ?
 Co3 N3 1.937(9) . ?
 O8 C3 1.277(11) . ?
 O7 C3 1.293(12) . ?
 O10 C5 1.280(12) . ?
 O9 C5 1.277(12) . ?
 O11 C7 1.241(12) . ?
 O5 C1 1.320(12) . ?
 O6 C1 1.225(13) . ?
 O12 C7 1.290(12) . ?
 N2 C15 1.328(13) . ?
 N2 C19 1.342(12) . ?
 O15 C23 1.340(12) . ?
 O15 C26 1.431(14) . ?
 O14 C17 1.344(13) . ?
 O14 C20 1.429(13) . ?
 N3 C21 1.331(14) . ?
 N3 C25 1.353(12) . ?
 O13 C11 1.335(13) . ?
 O13 C14 1.431(14) . ?
 N1 C9 1.356(13) . ?
 N1 C13 1.328(13) . ?
 N4 C01D 1.140(15) . ?
 F3 B1 1.362(19) . ?
 F2 B1 1.354(19) . ?
 F4 B1 1.397(18) . ?
 C21 C22 1.401(15) . ?
 C25 C24 1.377(14) . ?
 C7 C8 1.531(14) . ?
 C15 C16 1.368(16) . ?
 F1 B1 1.350(17) . ?
 C5 C6 1.491(15) . ?
 C3 C4 1.507(14) . ?
 C11 C10 1.397(14) . ?
 C11 C12 1.395(14) . ?
 C9 C10 1.361(15) . ?
 C12 C13 1.406(16) . ?
 C19 C18 1.383(15) . ?
 C17 C18 1.372(15) . ?
 C17 C16 1.423(15) . ?
 C24 C23 1.388(16) . ?
 C1 C2 1.530(16) . ?
 C22 C23 1.397(14) . ?
 N8 C33 1.135(16) . ?
 C01D C01M 1.478(18) . ?
 N7 C31 1.145(17) . ?
 C33 C34 1.432(19) . ?
 C31 C32 1.445(18) . ?
 N5 C27 1.16(2) . ?
 C27 C28 1.43(2) . ?
 C29 C30 1.36(4) . ?
 C29 N6 1.13(4) . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 O1 Ru1 O4 86.9(3) . . ?
 O1 Ru1 O2 87.2(3) . . ?
 O1 Ru1 O5 88.2(3) . . ?
 O1 Ru1 O12 86.6(3) . . ?
 O1 Ru1 N4 177.2(3) . . ?
 O4 Ru1 O2 80.8(3) . . ?
 O4 Ru1 O5 169.4(3) . . ?
 O4 Ru1 O12 88.7(3) . . ?
 O4 Ru1 N4 93.8(3) . . ?
 O2 Ru1 O5 89.6(3) . . ?
 O2 Ru1 O12 168.1(3) . . ?
 O2 Ru1 N4 95.6(3) . . ?
 O5 Ru1 O12 100.3(3) . . ?
 O5 Ru1 N4 91.6(3) . . ?
 O12 Ru1 N4 90.7(3) . . ?
 O1 Co2 O10 171.9(3) . . ?
 O1 Co2 O11 91.7(3) . . ?
 O1 Co2 N2 93.6(3) . . ?
 O4 Co2 O1 87.9(3) . . ?
 O4 Co2 O10 87.4(3) . . ?
 O4 Co2 O11 88.7(3) . . ?
 O4 Co2 N2 178.3(3) . . ?
 O10 Co2 O11 94.8(3) . . ?
 O10 Co2 N2 91.1(3) . . ?
 O3 Co2 O1 82.3(3) . . ?
 O3 Co2 O4 87.3(3) . . ?
 O3 Co2 O10 90.9(3) . . ?
 O3 Co2 O11 172.8(3) . . ?
 O3 Co2 N2 93.7(3) . . ?
 N2 Co2 O11 90.5(3) . . ?
 O4 Co1 O8 171.9(3) . . ?
 O4 Co1 N1 89.9(3) . . ?
 O2 Co1 O4 82.6(3) . . ?
 O2 Co1 O8 90.6(3) . . ?
 O2 Co1 O9 173.4(3) . . ?
 O2 Co1 N1 91.9(3) . . ?
 O8 Co1 N1 94.6(3) . . ?
 O9 Co1 O4 91.7(3) . . ?
 O9 Co1 O8 94.8(3) . . ?
 O9 Co1 N1 91.5(3) . . ?
 O3 Co1 O4 87.5(3) . . ?
 O3 Co1 O2 87.4(3) . . ?
 O3 Co1 O8 87.9(3) . . ?
 O3 Co1 O9 89.0(3) . . ?
 O3 Co1 N1 177.4(3) . . ?
 O1 Co3 O7 171.7(3) . . ?
 O1 Co3 O6 92.0(3) . . ?
 O1 Co3 N3 92.0(3) . . ?
 O2 Co3 O1 89.0(3) . . ?
 O2 Co3 O7 88.5(3) . . ?
 O2 Co3 O6 88.9(3) . . ?
 O2 Co3 N3 178.3(3) . . ?
 O7 Co3 O6 95.9(3) . . ?
 O3 Co3 O1 82.5(3) . . ?
 O3 Co3 O2 86.4(3) . . ?
 O3 Co3 O7 89.5(3) . . ?
 O3 Co3 O6 172.8(3) . . ?
 O3 Co3 N3 95.1(3) . . ?
 N3 Co3 O7 90.7(3) . . ?
 N3 Co3 O6 89.7(3) . . ?
 Co2 O1 Ru1 92.1(3) . . ?
 Co3 O1 Ru1 91.6(3) . . ?
 Co3 O1 Co2 96.6(3) . . ?
 Co2 O4 Ru1 92.2(2) . . ?
 Co2 O4 Co1 90.7(3) . . ?
 Co1 O4 Ru1 98.0(3) . . ?
 Co1 O2 Ru1 98.3(3) . . ?
 Co1 O2 Co3 91.8(3) . . ?
 Co3 O2 Ru1 90.9(3) . . ?
 C3 O8 Co1 123.2(6) . . ?
 C3 O7 Co3 122.0(6) . . ?
 C5 O10 Co2 122.8(6) . . ?
 C5 O9 Co1 122.1(6) . . ?
 C7 O11 Co2 122.0(6) . . ?
 Co1 O3 Co2 93.2(3) . . ?
 Co1 O3 Co3 93.5(3) . . ?
 Co3 O3 Co2 98.5(3) . . ?
 C1 O5 Ru1 119.7(7) . . ?
 C1 O6 Co3 124.8(6) . . ?
 C7 O12 Ru1 119.7(7) . . ?
 C15 N2 Co2 121.7(6) . . ?
 C15 N2 C19 118.1(9) . . ?
 C19 N2 Co2 120.2(7) . . ?
 C23 O15 C26 117.8(9) . . ?
 C17 O14 C20 117.4(9) . . ?
 C21 N3 Co3 120.5(7) . . ?
 C21 N3 C25 118.0(9) . . ?
 C25 N3 Co3 121.5(8) . . ?
 C11 O13 C14 118.2(9) . . ?
 C9 N1 Co1 120.8(7) . . ?
 C13 N1 Co1 121.5(7) . . ?
 C13 N1 C9 117.3(10) . . ?
 C01D N4 Ru1 175.3(9) . . ?
 N3 C21 C22 123.3(9) . . ?
 N3 C25 C24 121.9(11) . . ?
 O11 C7 O12 130.9(9) . . ?
 O11 C7 C8 115.0(9) . . ?
 O12 C7 C8 114.1(10) . . ?
 N2 C15 C16 123.0(9) . . ?
 O10 C5 C6 115.7(9) . . ?
 O9 C5 O10 127.3(9) . . ?
 O9 C5 C6 117.0(9) . . ?
 O8 C3 O7 126.9(9) . . ?
 O8 C3 C4 117.4(9) . . ?
 O7 C3 C4 115.6(9) . . ?
 O13 C11 C10 116.8(9) . . ?
 O13 C11 C12 125.1(10) . . ?
 C12 C11 C10 118.1(10) . . ?
 N1 C9 C10 122.9(10) . . ?
 C9 C10 C11 120.1(9) . . ?
 C11 C12 C13 117.7(10) . . ?
 N2 C19 C18 123.2(10) . . ?
 N1 C13 C12 123.8(10) . . ?
 O14 C17 C18 127.2(10) . . ?
 O14 C17 C16 114.6(10) . . ?
 C18 C17 C16 118.1(10) . . ?
 C25 C24 C23 120.8(10) . . ?
 C17 C18 C19 118.7(10) . . ?
 O5 C1 C2 113.1(11) . . ?
 O6 C1 O5 128.1(10) . . ?
 O6 C1 C2 118.8(9) . . ?
 C23 C22 C21 118.6(10) . . ?
 O15 C23 C24 117.2(9) . . ?
 O15 C23 C22 125.4(11) . . ?
 C24 C23 C22 117.3(10) . . ?
 N4 C01D C01M 178.5(14) . . ?
 C15 C16 C17 118.7(11) . . ?
 N8 C33 C34 179.0(14) . . ?
 N7 C31 C32 179.5(19) . . ?
 F3 B1 F4 107.8(13) . . ?
 F2 B1 F3 110.7(14) . . ?
 F2 B1 F4 108.5(13) . . ?
 F1 B1 F3 110.4(14) . . ?
 F1 B1 F2 111.1(14) . . ?
 F1 B1 F4 108.3(13) . . ?
 N5 C27 C28 178(2) . . ?
 N6 C29 C30 174(3) . . ?


_olex2_submission_special_instructions  'No special instructions were received'

#===END

data_JA_3
_audit_creation_date             2019-04-10
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_publ_contact_author_address     
;Department of Chemistry
University of California, Berkeley
USA
;
_publ_contact_author_email       ?
_publ_contact_author_id_orcid    ?
_publ_contact_author_phone       ?
_publ_section_acknowledgements   
;
The Advanced Light Source is supported by the Director,
 Office of Science, Office of Basic Energy Sciences, of the 
U.S. Department of Energy under Contract No. DE-AC02-05CH11231.
;
_publ_section_references         
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C41 H56 Co3 N3 O14 Ru, 3.58(C H Cl3), 0.36(C5 H12)'
_chemical_formula_sum            'C46.38 H63.91 Cl10.72 Co3 N3 O14 Ru'
_chemical_formula_weight         1545.14
_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 0.0034 0.0017
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'
H H 0.0000 0.0000
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'
Cl Cl 0.1549 0.1679
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'
Co Co 0.3514 1.0223
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'
N N 0.0065 0.0035
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'
O O 0.0115 0.0064
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'
Ru Ru -1.1629 0.8796
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'

_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                   10.097(2)
_cell_length_b                   21.476(5)
_cell_length_c                   29.661(7)
_cell_angle_alpha                90
_cell_angle_beta                 93.105(4)
_cell_angle_gamma                90
_cell_volume                     6422(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9728
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.10
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   0.954
_shelx_estimated_absorpt_T_min   0.911
_exptl_absorpt_coefficient_mu    1.589
_exptl_absorpt_correction_T_max  0.9583
_exptl_absorpt_correction_T_min  0.8778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1129 before and 0.0659 after correction.
The Ratio of minimum to maximum transmission is 0.9160.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             3129
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0629
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            105836
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.930
_diffrn_reflns_theta_max         29.132
_diffrn_reflns_theta_min         1.713
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 7.39
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 with PHOTON II detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7288
_diffrn_source                   
;
Advanced Light Source, station 12.2.1
;
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13629
_reflns_number_total             15952
_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       'SAINT V8.38A (Bruker-AXS, Madison WI, 2016)'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'SAINT V8.38A (Bruker-AXS, Madison WI, 2016)'
_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         1.363
_refine_diff_density_min         -0.917
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     799
_refine_ls_number_reflns         15952
_refine_ls_number_restraints     118
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0476
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0392P)²+21.8829P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1160
_refine_ls_wR_factor_ref         0.1215
_refine_special_details          
;
Thermal parameters were refined anisotropically for all non-hydrogen atoms. 
Hydrogen atoms were placed in ideal positions and refined using the riding model.
Atomic displacement parameter restraints (RIGU and SIMU) were used on the disordered CHCl3 and C5H12 solvent molecules to obtain a stable refinement. Without these restraints, anisotropic refinement resulted in several atoms with very enlarged or elongated thermal ellipsoids, or non-positive definite atoms.
Distance restraints (DFIX) were used for the C-Cl (1.76 angstroms) and 1,3-Cl-Cl (2.89 angstroms) distances in some of the CHCl3 solvent molecules. Distance restraints were also used for the C-C (1.54 angstroms) and 1,3-C-C (2.54 angstroms) distances in the disordered C5H12 molecule.
;
_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
 Cl11-C45 = Cl10-C45 = C45-Cl12 = C46-Cl13 = C46-Cl14 = C46-Cl15
 1.76 with sigma of 0.02
 Cl12-Cl11 = Cl13-Cl14 = Cl13-Cl15 = Cl14-Cl15 = Cl11-Cl10 = Cl12-Cl10
 2.89 with sigma of 0.04
 C49-C48 = C50-C49 = C51-C50 = C47-C48
 1.54 with sigma of 0.02
 C51-C49 = C50-C48 = C49-C47
 2.54 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C45 \\sim Cl10 \\sim Cl11 \\sim Cl12: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.01
C47 \\sim C48 \\sim C49 \\sim C50 \\sim C51: within 2A with sigma of 0.02 and
sigma for terminal atoms of 0.04
4. Rigid body (RIGU) restrains
 C45, Cl12, Cl10, Cl11
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C48, C47, C49, C50, C51
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C51, C50
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 Cl14, C46, Cl13, Cl15
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(C51)=Sof(H51A)=
 Sof(H51B)=Sof(H51C)=Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(C47)=Sof(H47A)=Sof(H47B)=
 Sof(H47C)=0.5*(1-FVAR(2))
 Sof(Cl13)=Sof(Cl14)=Sof(Cl15)=Sof(C46)=Sof(H46)=FVAR(1)
 Sof(Cl11)=Sof(Cl12)=Sof(Cl10)=Sof(C45)=Sof(H45)=FVAR(2)
6.a Ternary CH refined with riding coordinates:
 C43(H43), C42(H42), C44(H44), C45(H45), C46(H46)
6.b Secondary CH2 refined with riding coordinates:
 C49(H49A,H49B), C50(H50A,H50B), C48(H48A,H48B)
6.c Me refined with riding coordinates:
 C51(H51A,H51B,H51C), C47(H47A,H47B,H47C)
6.d Aromatic/amide H refined with riding coordinates:
 C9(H9), C23(H23), C19(H19), C13(H13), C14(H14), C11(H11), C12(H12), C10(H10),
 C15(H15), C18(H18), C16(H16), C17(H17), C20(H20), C22(H22), C25(H25), C21(H21),
  C29(H29)
6.e Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C4(H4A,H4B,H4C), C32(H32A,H32B,H32C), C8(H8A,H8B,H8C),
 C2(H2A,H2B,H2C), C37(H37A,H37B,H37C), C33(H33A,H33B,H33C), C36(H36A,H36B,H36C),
  C31(H31A,H31B,H31C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C35(H35A,H35B,
 H35C), C39(H39A,H39B,H39C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'dual space'
_atom_sites_solution_secondary   diffmap
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 0.35295(3) 0.75169(2) 0.69324(2) 0.01727(7) Uani 1 1 d . . . . .
Co1 Co 0.54823(4) 0.72753(2) 0.76672(2) 0.01514(9) Uani 1 1 d . . . . .
Co3 Co 0.31457(4) 0.66503(2) 0.76023(2) 0.01530(9) Uani 1 1 d . . . . .
Co2 Co 0.32539(4) 0.79510(2) 0.78012(2) 0.01554(9) Uani 1 1 d . . . . .
Cl5 Cl 0.39642(9) 0.42165(4) 0.75973(3) 0.0312(2) Uani 1 1 d . . . . .
Cl6 Cl 0.12816(10) 0.44984(5) 0.72629(4) 0.0352(2) Uani 1 1 d . . . . .
Cl4 Cl 0.21432(10) 0.48054(5) 0.81833(3) 0.0338(2) Uani 1 1 d . . . . .
Cl7 Cl 0.53208(10) 0.53687(5) 0.68138(4) 0.0354(2) Uani 1 1 d . . . . .
Cl8 Cl 0.81378(12) 0.51379(6) 0.69314(5) 0.0516(3) Uani 1 1 d . . . . .
Cl1 Cl 0.43576(12) 0.72639(6) 0.92765(4) 0.0475(3) Uani 1 1 d . . . . .
Cl9 Cl 0.66481(14) 0.46573(6) 0.61451(4) 0.0506(3) Uani 1 1 d . . . . .
Cl3 Cl 0.53186(16) 0.60376(6) 0.91058(4) 0.0543(3) Uani 1 1 d . . . . .
Cl2 Cl 0.71645(13) 0.70564(8) 0.92208(5) 0.0598(4) Uani 1 1 d . . . . .
O1 O 0.4527(2) 0.68221(11) 0.72176(8) 0.0172(4) Uani 1 1 d . . . . .
O3 O 0.2291(2) 0.73929(10) 0.74071(7) 0.0166(4) Uani 1 1 d . . . . .
O11 O 0.6142(2) 0.64946(11) 0.79351(8) 0.0189(5) Uani 1 1 d . . . . .
O2 O 0.4615(2) 0.79657(11) 0.73920(8) 0.0176(4) Uani 1 1 d . . . . .
O5 O 0.2361(2) 0.68731(11) 0.65544(8) 0.0218(5) Uani 1 1 d . . . . .
O12 O 0.4202(2) 0.59631(11) 0.78361(8) 0.0187(5) Uani 1 1 d . . . . .
O10 O 0.6270(2) 0.78187(11) 0.81392(8) 0.0188(5) Uani 1 1 d . . . . .
O9 O 0.4454(2) 0.84357(11) 0.81969(8) 0.0185(5) Uani 1 1 d . . . . .
O4 O 0.3999(2) 0.72000(10) 0.80127(7) 0.0158(4) Uani 1 1 d . . . . .
O8 O 0.2461(2) 0.86873(11) 0.74957(8) 0.0200(5) Uani 1 1 d . . . . .
O6 O 0.2329(2) 0.61487(11) 0.71110(8) 0.0206(5) Uani 1 1 d . . . . .
O7 O 0.2361(2) 0.83009(11) 0.67828(8) 0.0224(5) Uani 1 1 d . . . . .
N1 N 0.7034(3) 0.73309(13) 0.72940(9) 0.0178(5) Uani 1 1 d . . . . .
O13 O 0.4727(2) 0.76958(13) 0.64733(8) 0.0255(5) Uani 1 1 d . . . . .
N3 N 0.1720(3) 0.64504(13) 0.79928(9) 0.0184(5) Uani 1 1 d . . . . .
N2 N 0.1868(3) 0.79780(13) 0.82393(9) 0.0187(5) Uani 1 1 d . . . . .
C9 C 0.7841(3) 0.78285(16) 0.73125(12) 0.0227(7) Uani 1 1 d . . . . .
H9 H 0.764594 0.816503 0.750586 0.027 Uiso 1 1 calc R . . . .
C3 C 0.2150(3) 0.87121(16) 0.70816(12) 0.0204(7) Uani 1 1 d . . . . .
C7 C 0.5433(3) 0.60089(15) 0.79473(11) 0.0177(6) Uani 1 1 d . . . . .
C23 C 0.0471(3) 0.63734(17) 0.78246(12) 0.0240(7) Uani 1 1 d . . . . .
H23 H 0.029255 0.641049 0.750794 0.029 Uiso 1 1 calc R . . . .
C5 C 0.5654(3) 0.82827(16) 0.82885(11) 0.0199(6) Uani 1 1 d . . . . .
C19 C 0.1963(3) 0.64000(17) 0.84386(12) 0.0225(7) Uani 1 1 d . . . . .
H19 H 0.284466 0.645725 0.856006 0.027 Uiso 1 1 calc R . . . .
C1 C 0.2123(3) 0.63367(17) 0.67101(12) 0.0217(7) Uani 1 1 d . . . . .
C13 C 0.7296(4) 0.68683(17) 0.70128(13) 0.0252(7) Uani 1 1 d . . . . .
H13 H 0.670808 0.652291 0.698953 0.030 Uiso 1 1 calc R . . . .
C14 C 0.0611(3) 0.78470(17) 0.81117(12) 0.0223(7) Uani 1 1 d . . . . .
H14 H 0.040908 0.772944 0.780691 0.027 Uiso 1 1 calc R . . . .
C11 C 0.9241(3) 0.73803(18) 0.67790(12) 0.0252(7) Uani 1 1 d . . . . .
H11 H 1.000721 0.739108 0.660673 0.030 Uiso 1 1 calc R . . . .
C12 C 0.8390(4) 0.68741(19) 0.67548(13) 0.0286(8) Uani 1 1 d . . . . .
H12 H 0.856011 0.653354 0.656188 0.034 Uiso 1 1 calc R . . . .
C10 C 0.8951(3) 0.78664(18) 0.70581(13) 0.0264(8) Uani 1 1 d . . . . .
H10 H 0.950363 0.822434 0.707664 0.032 Uiso 1 1 calc R . . . .
C6 C 0.6428(3) 0.87034(18) 0.86130(12) 0.0247(7) Uani 1 1 d . . . . .
H6A H 0.655742 0.849550 0.890624 0.037 Uiso 1 1 calc GR . . . .
H6B H 0.593674 0.909203 0.864976 0.037 Uiso 1 1 calc GR . . . .
H6C H 0.729314 0.879613 0.849415 0.037 Uiso 1 1 calc GR . . . .
C4 C 0.1420(4) 0.92821(17) 0.69022(13) 0.0254(7) Uani 1 1 d . . . . .
H4A H 0.054163 0.916059 0.677560 0.038 Uiso 1 1 calc GR . . . .
H4B H 0.192413 0.947568 0.666612 0.038 Uiso 1 1 calc GR . . . .
H4C H 0.132216 0.957990 0.714851 0.038 Uiso 1 1 calc GR . . . .
C15 C -0.0413(4) 0.78746(19) 0.84034(13) 0.0282(8) Uani 1 1 d . . . . .
H15 H -0.129424 0.777042 0.830271 0.034 Uiso 1 1 calc R . . . .
C18 C 0.2138(4) 0.81548(19) 0.86679(12) 0.0263(7) Uani 1 1 d . . . . .
H18 H 0.302778 0.825184 0.876230 0.032 Uiso 1 1 calc R . . . .
C32 C 0.4863(4) 0.89611(18) 0.61078(14) 0.0305(8) Uani 1 1 d . . . . .
H32A H 0.479214 0.888302 0.643110 0.046 Uiso 1 1 calc GR . . . .
H32B H 0.398442 0.905833 0.596944 0.046 Uiso 1 1 calc GR . . . .
H32C H 0.546159 0.931347 0.606638 0.046 Uiso 1 1 calc GR . . . .
C8 C 0.6121(4) 0.54135(17) 0.80944(13) 0.0253(7) Uani 1 1 d . . . . .
H8A H 0.646495 0.520546 0.783099 0.038 Uiso 1 1 calc GR . . . .
H8B H 0.548788 0.513877 0.823542 0.038 Uiso 1 1 calc GR . . . .
H8C H 0.685638 0.550943 0.831250 0.038 Uiso 1 1 calc GR . . . .
O14 O 0.2604(5) 0.67830(19) 0.49799(14) 0.0758(14) Uani 1 1 d . . . . .
C16 C -0.0124(4) 0.8057(2) 0.88425(13) 0.0312(8) Uani 1 1 d . . . . .
H16 H -0.080586 0.808232 0.905022 0.037 Uiso 1 1 calc R . . . .
C17 C 0.1169(4) 0.8201(2) 0.89772(13) 0.0331(9) Uani 1 1 d . . . . .
H17 H 0.138915 0.833037 0.927823 0.040 Uiso 1 1 calc R . . . .
C20 C 0.0979(4) 0.62678(19) 0.87283(13) 0.0298(8) Uani 1 1 d . . . . .
H20 H 0.118097 0.623083 0.904371 0.036 Uiso 1 1 calc R . . . .
C22 C -0.0559(4) 0.6243(2) 0.80926(14) 0.0331(9) Uani 1 1 d . . . . .
H22 H -0.143368 0.619018 0.796337 0.040 Uiso 1 1 calc R . . . .
C25 C 0.3149(4) 0.78930(19) 0.58494(12) 0.0274(8) Uani 1 1 d . . . . .
H25 H 0.269160 0.821364 0.599762 0.033 Uiso 1 1 calc R . . . .
C2 C 0.1518(4) 0.58694(19) 0.63790(13) 0.0312(8) Uani 1 1 d . . . . .
H2A H 0.068852 0.571002 0.649171 0.047 Uiso 1 1 calc GR . . . .
H2B H 0.213762 0.552371 0.634443 0.047 Uiso 1 1 calc GR . . . .
H2C H 0.133446 0.607127 0.608592 0.047 Uiso 1 1 calc GR . . . .
C21 C -0.0305(4) 0.6190(2) 0.85536(15) 0.0342(9) Uani 1 1 d . . . . .
H21 H -0.100199 0.610113 0.874662 0.041 Uiso 1 1 calc R . . . .
C43 C 0.2635(4) 0.47436(17) 0.76237(14) 0.0274(8) Uani 1 1 d . . . . .
H43 H 0.293412 0.516222 0.752204 0.033 Uiso 1 1 calc R . . . .
C34 C 0.1029(5) 0.7751(2) 0.53759(14) 0.0387(10) Uani 1 1 d . . . . .
C26 C 0.2472(4) 0.75792(19) 0.55258(13) 0.0328(9) Uani 1 1 d . . . . .
C37 C 0.0497(4) 0.8280(3) 0.56618(15) 0.0426(11) Uani 1 1 d . . . . .
H37A H 0.054257 0.815662 0.598034 0.064 Uiso 1 1 calc GR . . . .
H37B H -0.042621 0.836752 0.556330 0.064 Uiso 1 1 calc GR . . . .
H37C H 0.103503 0.865463 0.562464 0.064 Uiso 1 1 calc GR . . . .
C33 C 0.6882(4) 0.8280(2) 0.60674(14) 0.0358(9) Uani 1 1 d . . . . .
H33A H 0.740050 0.865356 0.600537 0.054 Uiso 1 1 calc GR . . . .
H33B H 0.726779 0.791985 0.592008 0.054 Uiso 1 1 calc GR . . . .
H33C H 0.689592 0.820956 0.639398 0.054 Uiso 1 1 calc GR . . . .
C30 C 0.5421(4) 0.83731(19) 0.58806(13) 0.0304(8) Uani 1 1 d . . . . .
C42 C 0.5569(4) 0.6841(2) 0.90112(14) 0.0352(9) Uani 1 1 d . . . . .
H42 H 0.548672 0.692478 0.867920 0.042 Uiso 1 1 calc R . . . .
C24 C 0.4574(4) 0.77833(18) 0.60002(12) 0.0270(8) Uani 1 1 d . . . . .
C36 C 0.0997(5) 0.7989(2) 0.48844(15) 0.0455(11) Uani 1 1 d . . . . .
H36A H 0.159303 0.834662 0.486509 0.068 Uiso 1 1 calc GR . . . .
H36B H 0.009148 0.811419 0.478972 0.068 Uiso 1 1 calc GR . . . .
H36C H 0.128697 0.765558 0.468642 0.068 Uiso 1 1 calc GR . . . .
C28 C 0.4484(5) 0.6851(2) 0.54808(13) 0.0357(9) Uani 1 1 d . . . . .
C29 C 0.5109(4) 0.72005(19) 0.57973(13) 0.0318(8) Uani 1 1 d . . . . .
H29 H 0.596822 0.706907 0.590379 0.038 Uiso 1 1 calc R . . . .
C27 C 0.3144(5) 0.7053(2) 0.53014(14) 0.0436(11) Uani 1 1 d . . . . .
C44 C 0.6601(4) 0.48320(19) 0.67223(15) 0.0344(9) Uani 1 1 d . . . . .
H44 H 0.642039 0.443957 0.688968 0.041 Uiso 1 1 calc R . . . .
C31 C 0.5412(5) 0.8464(2) 0.53590(14) 0.0395(10) Uani 1 1 d . . . . .
H31A H 0.449336 0.848934 0.523531 0.059 Uiso 1 1 calc GR . . . .
H31B H 0.585608 0.811079 0.522281 0.059 Uiso 1 1 calc GR . . . .
H31C H 0.587952 0.885000 0.529097 0.059 Uiso 1 1 calc GR . . . .
C40 C 0.4155(6) 0.5701(2) 0.54162(18) 0.0515(13) Uani 1 1 d . . . . .
H40A H 0.400286 0.569863 0.573969 0.077 Uiso 1 1 calc GR . . . .
H40B H 0.457270 0.530873 0.533320 0.077 Uiso 1 1 calc GR . . . .
H40C H 0.330591 0.574826 0.524343 0.077 Uiso 1 1 calc GR . . . .
C38 C 0.5066(6) 0.6245(2) 0.53105(14) 0.0448(12) Uani 1 1 d . . . . .
C41 C 0.6424(5) 0.6113(2) 0.55433(17) 0.0494(12) Uani 1 1 d . . . . .
H41A H 0.702599 0.645927 0.548798 0.074 Uiso 1 1 calc GR . . . .
H41B H 0.678482 0.572759 0.542243 0.074 Uiso 1 1 calc GR . . . .
H41C H 0.633203 0.606750 0.586888 0.074 Uiso 1 1 calc GR . . . .
C35 C 0.0119(6) 0.7182(3) 0.5414(2) 0.0635(17) Uani 1 1 d . . . . .
H35A H 0.044577 0.684075 0.523087 0.095 Uiso 1 1 calc GR . . . .
H35B H -0.078424 0.729216 0.530551 0.095 Uiso 1 1 calc GR . . . .
H35C H 0.011636 0.705007 0.573035 0.095 Uiso 1 1 calc GR . . . .
C39 C 0.5246(8) 0.6286(3) 0.47960(17) 0.075(2) Uani 1 1 d . . . . .
H39A H 0.437492 0.631153 0.463485 0.112 Uiso 1 1 calc GR . . . .
H39B H 0.571401 0.591476 0.469680 0.112 Uiso 1 1 calc GR . . . .
H39C H 0.576465 0.665815 0.473093 0.112 Uiso 1 1 calc GR . . . .
Cl11 Cl 0.0803(12) 0.4877(8) 0.4593(5) 0.118(3) Uani 0.295(4) 1 d D U P A -1
Cl12 Cl -0.1323(6) 0.5663(4) 0.4574(3) 0.099(2) Uani 0.295(4) 1 d D U P A -1
Cl10 Cl -0.0351(15) 0.5017(9) 0.5383(5) 0.140(4) Uani 0.295(4) 1 d D U P A -1
C45 C -0.002(2) 0.5417(11) 0.4909(6) 0.101(3) Uani 0.295(4) 1 d D U P A -1
H45 H 0.058188 0.577543 0.498749 0.122 Uiso 0.295(4) 1 calc R . P A -1
Cl13 Cl 0.1786(10) 0.9963(4) 0.5675(3) 0.123(4) Uani 0.281(5) 1 d D U P B 2
Cl14 Cl 0.1275(10) 1.0724(4) 0.5026(4) 0.138(5) Uani 0.281(5) 1 d D U P B 2
Cl15 Cl 0.3154(12) 0.9689(5) 0.4911(5) 0.128(5) Uani 0.281(5) 1 d D U P B 2
C46 C 0.242(2) 1.0248(9) 0.5199(7) 0.092(6) Uani 0.281(5) 1 d D U P B 2
H46 H 0.316749 1.052295 0.531095 0.110 Uiso 0.281(5) 1 calc R . P B 2
C49 C 0.029(3) 0.9852(12) 0.4686(11) 0.131(8) Uani 0.359(2) 1 d D U P B -1
H49A H 0.064931 0.944303 0.478787 0.157 Uiso 0.359(2) 1 calc R . P B -1
H49B H -0.035667 0.975861 0.443253 0.157 Uiso 0.359(2) 1 calc R . P B -1
C50 C 0.144(2) 1.0160(8) 0.4462(10) 0.128(8) Uani 0.359(2) 1 d D U P B -1
H50A H 0.144980 1.061436 0.451893 0.154 Uiso 0.359(2) 1 calc R . P B -1
H50B H 0.138085 1.008711 0.413208 0.154 Uiso 0.359(2) 1 calc R . P B -1
C51 C 0.271(2) 0.9844(9) 0.4686(11) 0.116(9) Uani 0.359(2) 1 d D U P B -1
H51A H 0.349959 1.001981 0.455809 0.173 Uiso 0.359(2) 1 calc R . P B -1
H51B H 0.274219 0.991825 0.501254 0.173 Uiso 0.359(2) 1 calc R . P B -1
H51C H 0.267370 0.939446 0.462822 0.173 Uiso 0.359(2) 1 calc R . P B -1
C48 C -0.056(2) 1.0062(10) 0.5067(9) 0.100(7) Uani 0.359(2) 1 d D U P B -1
H48A H -0.032290 0.981592 0.534175 0.120 Uiso 0.359(2) 1 calc R . P B -1
H48B H -0.037315 1.050598 0.513627 0.120 Uiso 0.359(2) 1 calc R . P B -1
C47 C -0.1980(18) 0.9984(8) 0.4942(8) 0.082(6) Uani 0.359(2) 1 d D U P B -1
H47A H -0.250380 1.012212 0.519179 0.123 Uiso 0.359(2) 1 calc R . P B -1
H47B H -0.221607 1.023297 0.467260 0.123 Uiso 0.359(2) 1 calc R . P B -1
H47C H -0.216586 0.954369 0.487784 0.123 Uiso 0.359(2) 1 calc R . P B -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
Ru1 Co1 2.9055(7) . ?
Ru1 Co3 2.7650(7) . ?
Ru1 Co2 2.7685(8) . ?
Ru1 O1 1.966(2) . ?
Ru1 O3 1.952(2) . ?
Ru1 O2 1.956(2) . ?
Ru1 O5 2.102(2) . ?
Ru1 O7 2.090(2) . ?
Ru1 O13 1.909(2) . ?
Co1 Co3 2.7121(8) . ?
Co1 Co2 2.7245(8) . ?
Co1 O1 1.875(2) . ?
Co1 O11 1.957(2) . ?
Co1 O2 1.885(2) . ?
Co1 O10 1.958(2) . ?
Co1 O4 1.867(2) . ?
Co1 N1 1.970(3) . ?
Co3 Co2 2.8556(9) . ?
Co3 O1 1.886(2) . ?
Co3 O3 1.889(2) . ?
Co3 O12 1.928(2) . ?
Co3 O4 1.872(2) . ?
Co3 O6 1.958(2) . ?
Co3 N3 1.944(3) . ?
Co2 O3 1.904(2) . ?
Co2 O2 1.882(2) . ?
Co2 O9 1.943(2) . ?
Co2 O4 1.874(2) . ?
Co2 O8 1.971(2) . ?
Co2 N2 1.961(3) . ?
Cl5 C43 1.761(4) . ?
Cl6 C43 1.770(4) . ?
Cl4 C43 1.763(4) . ?
Cl7 C44 1.764(4) . ?
Cl8 C44 1.766(4) . ?
Cl1 C42 1.745(5) . ?
Cl9 C44 1.756(5) . ?
Cl3 C42 1.768(5) . ?
Cl2 C42 1.757(5) . ?
O11 C7 1.267(4) . ?
O5 C1 1.269(4) . ?
O12 C7 1.272(4) . ?
O10 C5 1.267(4) . ?
O9 C5 1.270(4) . ?
O8 C3 1.252(4) . ?
O6 C1 1.262(4) . ?
O7 C3 1.277(4) . ?
N1 C9 1.344(4) . ?
N1 C13 1.333(5) . ?
O13 C24 1.416(4) . ?
N3 C23 1.341(4) . ?
N3 C19 1.336(4) . ?
N2 C14 1.335(4) . ?
N2 C18 1.340(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.386(5) . ?
C3 C4 1.511(5) . ?
C7 C8 1.508(5) . ?
C23 H23 0.9500 . ?
C23 C22 1.372(5) . ?
C5 C6 1.507(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.378(5) . ?
C1 C2 1.510(5) . ?
C13 H13 0.9500 . ?
C13 C12 1.378(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.385(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.385(5) . ?
C11 C10 1.374(6) . ?
C12 H12 0.9500 . ?
C10 H10 0.9500 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C15 H15 0.9500 . ?
C15 C16 1.376(5) . ?
C18 H18 0.9500 . ?
C18 C17 1.380(5) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C32 C30 1.552(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
O14 C27 1.219(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.380(6) . ?
C17 H17 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.380(6) . ?
C22 H22 0.9500 . ?
C22 C21 1.382(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.331(5) . ?
C25 C24 1.502(5) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C21 H21 0.9500 . ?
C43 H43 1.0000 . ?
C34 C26 1.545(6) . ?
C34 C37 1.533(7) . ?
C34 C36 1.543(6) . ?
C34 C35 1.537(7) . ?
C26 C27 1.494(6) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C33 C30 1.560(6) . ?
C30 C24 1.580(5) . ?
C30 C31 1.559(5) . ?
C42 H42 1.0000 . ?
C24 C29 1.502(5) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C28 C29 1.333(6) . ?
C28 C27 1.491(7) . ?
C28 C38 1.526(6) . ?
C29 H29 0.9500 . ?
C44 H44 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C40 C38 1.529(7) . ?
C38 C41 1.528(8) . ?
C38 C39 1.549(6) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
Cl11 C45 1.730(17) . ?
Cl12 C45 1.690(17) . ?
Cl10 C45 1.697(18) . ?
C45 H45 1.0000 . ?
Cl13 C46 1.697(17) . ?
Cl14 C46 1.607(17) . ?
Cl15 C46 1.670(16) . ?
C46 H46 1.0000 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.518(17) . ?
C49 C48 1.525(17) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.564(19) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C47 1.473(17) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 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
Co3 Ru1 Co1 57.082(17) . . ?
Co3 Ru1 Co2 62.14(2) . . ?
Co2 Ru1 Co1 57.333(18) . . ?
O1 Ru1 Co1 39.69(7) . . ?
O1 Ru1 Co3 42.98(7) . . ?
O1 Ru1 Co2 85.99(7) . . ?
O1 Ru1 O5 89.43(10) . . ?
O1 Ru1 O7 166.70(9) . . ?
O3 Ru1 Co1 82.52(7) . . ?
O3 Ru1 Co3 43.06(7) . . ?
O3 Ru1 Co2 43.42(7) . . ?
O3 Ru1 O1 85.38(9) . . ?
O3 Ru1 O2 85.48(9) . . ?
O3 Ru1 O5 86.10(9) . . ?
O3 Ru1 O7 83.49(9) . . ?
O2 Ru1 Co1 39.95(7) . . ?
O2 Ru1 Co3 85.75(7) . . ?
O2 Ru1 Co2 42.80(7) . . ?
O2 Ru1 O1 79.59(10) . . ?
O2 Ru1 O5 166.66(9) . . ?
O2 Ru1 O7 92.27(10) . . ?
O5 Ru1 Co1 128.40(7) . . ?
O5 Ru1 Co3 81.03(7) . . ?
O5 Ru1 Co2 129.51(7) . . ?
O7 Ru1 Co1 130.96(7) . . ?
O7 Ru1 Co3 126.54(7) . . ?
O7 Ru1 Co2 80.92(7) . . ?
O7 Ru1 O5 97.04(10) . . ?
O13 Ru1 Co1 98.09(8) . . ?
O13 Ru1 Co3 140.10(8) . . ?
O13 Ru1 Co2 134.10(8) . . ?
O13 Ru1 O1 97.48(10) . . ?
O13 Ru1 O3 176.23(11) . . ?
O13 Ru1 O2 92.60(10) . . ?
O13 Ru1 O5 96.36(10) . . ?
O13 Ru1 O7 93.36(10) . . ?
Co3 Co1 Ru1 58.851(17) . . ?
Co3 Co1 Co2 63.37(2) . . ?
Co2 Co1 Ru1 58.805(18) . . ?
O1 Co1 Ru1 42.03(7) . . ?
O1 Co1 Co3 44.01(7) . . ?
O1 Co1 Co2 89.04(7) . . ?
O1 Co1 O11 89.70(10) . . ?
O1 Co1 O2 83.76(10) . . ?
O1 Co1 O10 172.38(10) . . ?
O1 Co1 N1 91.48(11) . . ?
O11 Co1 Ru1 131.29(7) . . ?
O11 Co1 Co3 83.14(7) . . ?
O11 Co1 Co2 131.51(7) . . ?
O11 Co1 O10 95.98(10) . . ?
O11 Co1 N1 90.94(11) . . ?
O2 Co1 Ru1 41.78(7) . . ?
O2 Co1 Co3 88.66(7) . . ?
O2 Co1 Co2 43.65(7) . . ?
O2 Co1 O11 171.75(10) . . ?
O2 Co1 O10 90.12(10) . . ?
O2 Co1 N1 94.24(11) . . ?
O10 Co1 Ru1 131.51(7) . . ?
O10 Co1 Co3 131.58(7) . . ?
O10 Co1 Co2 83.39(7) . . ?
O10 Co1 N1 93.51(11) . . ?
O4 Co1 Ru1 83.99(7) . . ?
O4 Co1 Co3 43.57(7) . . ?
O4 Co1 Co2 43.34(7) . . ?
O4 Co1 O1 87.05(10) . . ?
O4 Co1 O11 88.19(10) . . ?
O4 Co1 O2 86.46(10) . . ?
O4 Co1 O10 88.05(10) . . ?
O4 Co1 N1 178.29(11) . . ?
N1 Co1 Ru1 95.49(8) . . ?
N1 Co1 Co3 134.85(8) . . ?
N1 Co1 Co2 137.54(8) . . ?
Ru1 Co3 Co2 58.992(19) . . ?
Co1 Co3 Ru1 64.067(16) . . ?
Co1 Co3 Co2 58.527(17) . . ?
O1 Co3 Ru1 45.29(7) . . ?
O1 Co3 Co1 43.69(7) . . ?
O1 Co3 Co2 84.97(7) . . ?
O1 Co3 O3 89.44(10) . . ?
O1 Co3 O12 87.39(10) . . ?
O1 Co3 O6 87.30(10) . . ?
O1 Co3 N3 178.46(11) . . ?
O3 Co3 Ru1 44.86(7) . . ?
O3 Co3 Co1 89.16(7) . . ?
O3 Co3 Co2 41.36(7) . . ?
O3 Co3 O12 172.36(10) . . ?
O3 Co3 O6 93.97(10) . . ?
O3 Co3 N3 91.61(11) . . ?
O12 Co3 Ru1 132.64(7) . . ?
O12 Co3 Co1 83.75(7) . . ?
O12 Co3 Co2 131.32(7) . . ?
O12 Co3 O6 92.81(10) . . ?
O12 Co3 N3 91.71(11) . . ?
O4 Co3 Ru1 88.01(7) . . ?
O4 Co3 Co1 43.42(7) . . ?
O4 Co3 Co2 40.34(7) . . ?
O4 Co3 O1 86.58(10) . . ?
O4 Co3 O3 81.59(10) . . ?
O4 Co3 O12 91.29(10) . . ?
O4 Co3 O6 172.47(10) . . ?
O4 Co3 N3 94.69(11) . . ?
O6 Co3 Ru1 84.57(7) . . ?
O6 Co3 Co1 130.91(7) . . ?
O6 Co3 Co2 134.57(7) . . ?
N3 Co3 Ru1 135.56(8) . . ?
N3 Co3 Co1 137.43(9) . . ?
N3 Co3 Co2 96.56(9) . . ?
N3 Co3 O6 91.50(11) . . ?
Ru1 Co2 Co3 58.871(14) . . ?
Co1 Co2 Ru1 63.862(15) . . ?
Co1 Co2 Co3 58.102(18) . . ?
O3 Co2 Ru1 44.80(7) . . ?
O3 Co2 Co1 88.49(7) . . ?
O3 Co2 Co3 40.97(7) . . ?
O3 Co2 O9 171.53(10) . . ?
O3 Co2 O8 92.39(10) . . ?
O3 Co2 N2 93.81(11) . . ?
O2 Co2 Ru1 44.91(7) . . ?
O2 Co2 Co1 43.73(7) . . ?
O2 Co2 Co3 84.51(7) . . ?
O2 Co2 O3 88.92(10) . . ?
O2 Co2 O9 85.82(10) . . ?
O2 Co2 O8 89.01(10) . . ?
O2 Co2 N2 177.01(11) . . ?
O9 Co2 Ru1 130.67(7) . . ?
O9 Co2 Co1 83.12(7) . . ?
O9 Co2 Co3 131.63(7) . . ?
O9 Co2 O8 94.15(10) . . ?
O9 Co2 N2 91.60(11) . . ?
O4 Co2 Ru1 87.88(7) . . ?
O4 Co2 Co1 43.14(7) . . ?
O4 Co2 Co3 40.30(7) . . ?
O4 Co2 O3 81.16(10) . . ?
O4 Co2 O2 86.34(10) . . ?
O4 Co2 O9 91.88(10) . . ?
O4 Co2 O8 172.10(10) . . ?
O4 Co2 N2 95.26(11) . . ?
O8 Co2 Ru1 84.32(7) . . ?
O8 Co2 Co1 132.72(7) . . ?
O8 Co2 Co3 132.83(7) . . ?
N2 Co2 Ru1 137.57(9) . . ?
N2 Co2 Co1 137.46(8) . . ?
N2 Co2 Co3 98.35(9) . . ?
N2 Co2 O8 89.68(11) . . ?
Co1 O1 Ru1 98.28(10) . . ?
Co1 O1 Co3 92.29(10) . . ?
Co3 O1 Ru1 91.73(10) . . ?
Co3 O3 Ru1 92.08(10) . . ?
Co3 O3 Co2 97.67(10) . . ?
Co2 O3 Ru1 91.78(10) . . ?
C7 O11 Co1 122.5(2) . . ?
Co1 O2 Ru1 98.27(10) . . ?
Co2 O2 Ru1 92.29(10) . . ?
Co2 O2 Co1 92.63(10) . . ?
C1 O5 Ru1 121.0(2) . . ?
C7 O12 Co3 123.2(2) . . ?
C5 O10 Co1 122.0(2) . . ?
C5 O9 Co2 123.2(2) . . ?
Co1 O4 Co3 93.01(10) . . ?
Co1 O4 Co2 93.51(10) . . ?
Co3 O4 Co2 99.36(10) . . ?
C3 O8 Co2 124.0(2) . . ?
C1 O6 Co3 124.5(2) . . ?
C3 O7 Ru1 121.5(2) . . ?
C9 N1 Co1 121.6(2) . . ?
C13 N1 Co1 119.8(2) . . ?
C13 N1 C9 118.6(3) . . ?
C24 O13 Ru1 134.0(2) . . ?
C23 N3 Co3 121.2(2) . . ?
C19 N3 Co3 120.3(2) . . ?
C19 N3 C23 118.5(3) . . ?
C14 N2 Co2 120.5(2) . . ?
C14 N2 C18 118.0(3) . . ?
C18 N2 Co2 121.4(2) . . ?
N1 C9 H9 119.0 . . ?
N1 C9 C10 122.1(3) . . ?
C10 C9 H9 119.0 . . ?
O8 C3 O7 127.5(3) . . ?
O8 C3 C4 118.1(3) . . ?
O7 C3 C4 114.4(3) . . ?
O11 C7 O12 127.0(3) . . ?
O11 C7 C8 117.0(3) . . ?
O12 C7 C8 115.9(3) . . ?
N3 C23 H23 118.8 . . ?
N3 C23 C22 122.5(3) . . ?
C22 C23 H23 118.8 . . ?
O10 C5 O9 127.5(3) . . ?
O10 C5 C6 116.6(3) . . ?
O9 C5 C6 115.9(3) . . ?
N3 C19 H19 118.9 . . ?
N3 C19 C20 122.2(3) . . ?
C20 C19 H19 118.9 . . ?
O5 C1 C2 116.4(3) . . ?
O6 C1 O5 127.5(3) . . ?
O6 C1 C2 116.1(3) . . ?
N1 C13 H13 118.9 . . ?
N1 C13 C12 122.2(3) . . ?
C12 C13 H13 118.9 . . ?
N2 C14 H14 118.5 . . ?
N2 C14 C15 123.0(3) . . ?
C15 C14 H14 118.5 . . ?
C12 C11 H11 120.8 . . ?
C10 C11 H11 120.8 . . ?
C10 C11 C12 118.4(3) . . ?
C13 C12 C11 119.5(4) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C9 C10 H10 120.4 . . ?
C11 C10 C9 119.3(3) . . ?
C11 C10 H10 120.4 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C14 C15 H15 120.8 . . ?
C16 C15 C14 118.5(3) . . ?
C16 C15 H15 120.8 . . ?
N2 C18 H18 118.8 . . ?
N2 C18 C17 122.4(3) . . ?
C17 C18 H18 118.8 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C15 C16 H16 120.4 . . ?
C15 C16 C17 119.1(3) . . ?
C17 C16 H16 120.4 . . ?
C18 C17 H17 120.5 . . ?
C16 C17 C18 119.0(4) . . ?
C16 C17 H17 120.5 . . ?
C19 C20 H20 120.5 . . ?
C19 C20 C21 119.0(4) . . ?
C21 C20 H20 120.5 . . ?
C23 C22 H22 120.5 . . ?
C23 C22 C21 119.0(4) . . ?
C21 C22 H22 120.5 . . ?
C26 C25 H25 117.2 . . ?
C26 C25 C24 125.6(4) . . ?
C24 C25 H25 117.2 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C20 C21 C22 118.8(4) . . ?
C20 C21 H21 120.6 . . ?
C22 C21 H21 120.6 . . ?
Cl5 C43 Cl6 110.3(2) . . ?
Cl5 C43 Cl4 110.1(2) . . ?
Cl5 C43 H43 108.7 . . ?
Cl6 C43 H43 108.7 . . ?
Cl4 C43 Cl6 110.1(2) . . ?
Cl4 C43 H43 108.7 . . ?
C37 C34 C26 111.8(3) . . ?
C37 C34 C36 106.7(4) . . ?
C37 C34 C35 108.7(4) . . ?
C36 C34 C26 108.8(4) . . ?
C35 C34 C26 110.3(4) . . ?
C35 C34 C36 110.5(4) . . ?
C25 C26 C34 121.7(4) . . ?
C25 C26 C27 118.5(4) . . ?
C27 C26 C34 119.8(4) . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
C32 C30 C33 107.9(3) . . ?
C32 C30 C24 110.0(3) . . ?
C32 C30 C31 110.2(3) . . ?
C33 C30 C24 109.3(3) . . ?
C31 C30 C33 108.9(3) . . ?
C31 C30 C24 110.4(3) . . ?
Cl1 C42 Cl3 109.0(2) . . ?
Cl1 C42 Cl2 110.8(2) . . ?
Cl1 C42 H42 109.1 . . ?
Cl3 C42 H42 109.1 . . ?
Cl2 C42 Cl3 109.7(2) . . ?
Cl2 C42 H42 109.1 . . ?
O13 C24 C25 111.5(3) . . ?
O13 C24 C30 107.3(3) . . ?
O13 C24 C29 105.3(3) . . ?
C25 C24 C30 109.2(3) . . ?
C29 C24 C25 111.8(3) . . ?
C29 C24 C30 111.5(3) . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C29 C28 C27 118.3(4) . . ?
C29 C28 C38 122.5(4) . . ?
C27 C28 C38 119.2(4) . . ?
C24 C29 H29 117.1 . . ?
C28 C29 C24 125.7(4) . . ?
C28 C29 H29 117.1 . . ?
O14 C27 C26 120.9(5) . . ?
O14 C27 C28 120.0(5) . . ?
C28 C27 C26 119.1(4) . . ?
Cl7 C44 Cl8 109.9(2) . . ?
Cl7 C44 H44 108.6 . . ?
Cl8 C44 H44 108.6 . . ?
Cl9 C44 Cl7 110.4(2) . . ?
Cl9 C44 Cl8 110.6(2) . . ?
Cl9 C44 H44 108.6 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
C28 C38 C40 109.7(4) . . ?
C28 C38 C41 111.1(4) . . ?
C28 C38 C39 110.2(4) . . ?
C40 C38 C39 110.5(5) . . ?
C41 C38 C40 107.5(4) . . ?
C41 C38 C39 107.8(5) . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Cl11 C45 H45 109.9 . . ?
Cl12 C45 Cl11 105.9(12) . . ?
Cl12 C45 Cl10 117.5(14) . . ?
Cl12 C45 H45 109.9 . . ?
Cl10 C45 Cl11 103.3(12) . . ?
Cl10 C45 H45 109.9 . . ?
Cl13 C46 H46 104.3 . . ?
Cl14 C46 Cl13 101.4(11) . . ?
Cl14 C46 Cl15 128.8(15) . . ?
Cl14 C46 H46 104.3 . . ?
Cl15 C46 Cl13 111.3(11) . . ?
Cl15 C46 H46 104.3 . . ?
H49A C49 H49B 105.6 . . ?
C50 C49 H49A 104.3 . . ?
C50 C49 H49B 104.3 . . ?
C50 C49 C48 131.9(18) . . ?
C48 C49 H49A 104.3 . . ?
C48 C49 H49B 104.3 . . ?
C49 C50 H50A 110.8 . . ?
C49 C50 H50B 110.8 . . ?
C49 C50 C51 104.5(19) . . ?
H50A C50 H50B 108.9 . . ?
C51 C50 H50A 110.8 . . ?
C51 C50 H50B 110.8 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C48 H48A 109.4 . . ?
C49 C48 H48B 109.4 . . ?
H48A C48 H48B 108.0 . . ?
C47 C48 C49 111.1(18) . . ?
C47 C48 H48A 109.4 . . ?
C47 C48 H48B 109.4 . . ?
C48 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
C48 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'


#===END

data_JA_4
_audit_creation_date               2019-05-13
_audit_creation_method
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2018/3'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C42 H43 Co3 N3 O13 Ru, 3(C H Cl3)'
_chemical_formula_sum              'C45 H46 Cl9 Co3 N3 O13 Ru'
_chemical_formula_weight           1433.76
_chemical_absolute_configuration   ?
_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' 0.0037 0.0017 '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' 0.1545 0.1684 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Co' 'Co' 0.3576 1.0111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0070 0.0034 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0123 0.0065 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Ru' 'Ru' -1.1642 0.8734
 '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        'orthorhombic'
_space_group_IT_number             19
_space_group_name_H-M_alt          'P 21 21 21'
_space_group_name_Hall             'P 2ac 2ab'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, -y, z+1/2'
 '-x, y+1/2, -z+1/2'
 'x+1/2, -y+1/2, -z'

_cell_length_a                     13.6058(7)
_cell_length_b                     20.0678(10)
_cell_length_c                     26.2552(13)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       7168.7(6)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      9638
_cell_measurement_temperature      100.15
_cell_measurement_theta_max        25.98
_cell_measurement_theta_min        2.23
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      1.353
_exptl_absorpt_correction_T_max    0.7453
_exptl_absorpt_correction_T_min    0.5900
_exptl_absorpt_correction_type     'none'
_exptl_absorpt_process_details    
 'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1268 before and 0.1056 after correction. The Ratio of minimum to maximum transmission is 0.7916. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'clear brownish orange'
_exptl_crystal_colour_lustre       clear
_exptl_crystal_colour_modifier     brownish
_exptl_crystal_colour_primary      orange
_exptl_crystal_density_diffrn      1.328
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         plate
_exptl_crystal_F_000               2876
_exptl_crystal_size_max            0.15
_exptl_crystal_size_mid            0.15
_exptl_crystal_size_min            0.03
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.1062
_diffrn_reflns_av_unetI/netI       0.0727
_diffrn_reflns_Laue_measured_fraction_full  0.999
_diffrn_reflns_Laue_measured_fraction_max  0.996
_diffrn_reflns_limit_h_max         16
_diffrn_reflns_limit_h_min         -16
_diffrn_reflns_limit_k_max         24
_diffrn_reflns_limit_k_min         -24
_diffrn_reflns_limit_l_max         31
_diffrn_reflns_limit_l_min         -31
_diffrn_reflns_number              91497
_diffrn_reflns_point_group_measured_fraction_full  0.999
_diffrn_reflns_point_group_measured_fraction_max  0.996
_diffrn_reflns_theta_full          25.930
_diffrn_reflns_theta_max           26.173
_diffrn_reflns_theta_min           1.729
_diffrn_ambient_temperature        100.15
_diffrn_detector_area_resol_mean   10.42
_diffrn_detector_type              'Bruker-Nonius APEXII CCD area detector'
_diffrn_measured_fraction_theta_full  0.999
_diffrn_measured_fraction_theta_max  0.996
_diffrn_measurement_device        
 'Bruker-Nonius APEXII CCD area detector and D8 diffractometer'
_diffrn_measurement_device_type    'Bruker APEX-II CCD'
_diffrn_measurement_method         'φ and ω scans'
_diffrn_radiation_type             ?
_diffrn_radiation_wavelength       0.7288
_diffrn_source                     ?
_diffrn_standards_number           0
_reflns_Friedel_coverage           0.822
_reflns_Friedel_fraction_full      1.000
_reflns_Friedel_fraction_max       0.995
_reflns_number_gt                  10230
_reflns_number_total               13260
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'SAINT V8.38A (?, 2016)'
_computing_data_collection         ?
_computing_data_reduction          'SAINT V8.38A (?, 2016)'
_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      'XT (Sheldrick, 2015)'
_refine_diff_density_max           1.155
_refine_diff_density_min           -0.888
_refine_diff_density_rms           0.185
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack     0.42(5)
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.024
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       744
_refine_ls_number_reflns           13260
_refine_ls_number_restraints       150
_refine_ls_R_factor_all            0.1129
_refine_ls_R_factor_gt             0.0895
_refine_ls_restrained_S_all        1.030
_refine_ls_shift/su_max            0.000
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.1859P)²+20.3662P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.2541
_refine_ls_wR_factor_ref           0.2777
_refine_special_details
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.58(5)
 0.42(5)
2. 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
3. Restrained distances
 Cl6-C45 \\sim Cl5-C45 \\sim Cl4-C45
 with sigma of 0.02
 Cl13-C43 \\sim Cl14-C43 \\sim Cl15-C43
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Cl2: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Cl3: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Cl9: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.02
Cl15: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Cl13: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C44) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Cl9) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restraints
 Cl3, C46, Cl2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Cl9, Cl7, C44
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C43, Cl14, Cl15, Cl13
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Cl4, Cl5, C45, Cl6
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C46, Cl1, Cl3, Cl2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C44, Cl9, Cl7, Cl8
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Cl2, Cl1, C46, Cl3
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N3, C15, C12, C11, C14, C13
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C42, C41, C39, C38, C40, C37
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6. Others
 Fixed Sof: Cl1(0.5) Cl14(0.5) Cl3(0.5) Cl5(0.5) Cl4(0.5) Cl9(0.5) Cl15(0.5)
 Cl6(0.5) C46(0.5) H46(0.5) Cl2(0.5) Cl7(0.5) C44(0.5) H44(0.5) Cl8(0.5)
 Cl13(0.5) C43(0.5) H43(0.5) C45(0.5) H45(0.5)
7.a Ternary CH refined with riding coordinates:
 C47(H47), C46(H46), C44(H44), C43(H43), C45(H45)
7.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B)
7.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C42(H42), C32(H32), C1(H1), C33(H33), C26(H26), C28(H28), C29(H29),
 C41(H41), C6(H6), C39(H39), C5(H5), C36(H36), C34(H34), C7(H7), C38(H38),
 C2(H2), C15(H15), C12(H12), C40(H40), C11(H11), C9(H9), C27(H27), C30(H30),
 C14(H14), C3(H3), C4(H4), C8(H8), C35(H35)
7.d Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C21(H21A,H21B,H21C), C17(H17A,H17B,H17C), C19(H19A,H19B,
 H19C)
;
_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 0.32470(9) 0.55593(5) 0.43326(4) 0.0366(3) Uani 1 1 d . . . . .
 Co2 Co 0.31825(15) 0.47570(9) 0.34766(6) 0.0370(4) Uani 1 1 d . . . . .
 Co3 Co 0.16446(15) 0.47208(10) 0.42126(7) 0.0403(5) Uani 1 1 d . . . . .
 Co1 Co 0.17884(16) 0.57186(10) 0.35248(7) 0.0426(5) Uani 1 1 d . . . . .
 Cl12 Cl -0.0422(6) 0.3238(4) 0.5106(3) 0.112(2) Uani 1 1 d . . . . .
 Cl1 Cl 0.4844(8) 0.4294(4) 0.5853(3) 0.063(2) Uani 0.5 1 d . U P . .
 O1 O 0.1804(6) 0.5648(5) 0.4242(3) 0.0357(19) Uani 1 1 d . . . . .
 O3 O 0.3016(5) 0.4624(4) 0.4183(3) 0.0301(19) Uani 1 1 d . . . . .
 O9 O 0.3058(8) 0.5259(5) 0.5081(3) 0.045(2) Uani 1 1 d . . . . .
 Cl11 Cl -0.0409(8) 0.4136(4) 0.5960(4) 0.137(3) Uani 1 1 d . . . . .
 O13 O 0.3487(8) 0.6475(5) 0.4507(4) 0.045(2) Uani 1 1 d . . . . .
 O12 O 0.4587(7) 0.4775(6) 0.3514(4) 0.048(2) Uani 1 1 d . . . . .
 O2 O 0.3174(8) 0.5698(5) 0.3589(3) 0.038(2) Uani 1 1 d . . . . .
 O8 O 0.0236(8) 0.4883(7) 0.4164(4) 0.061(3) Uani 1 1 d . . . . .
 O6 O 0.3158(9) 0.4953(6) 0.2752(3) 0.050(3) Uani 1 1 d . . . . .
 O7 O 0.0343(8) 0.5675(6) 0.3527(4) 0.052(3) Uani 1 1 d . . . . .
 O4 O 0.1778(9) 0.4799(5) 0.3513(3) 0.044(2) Uani 1 1 d . . . . .
 O10 O 0.1613(6) 0.4704(5) 0.4954(3) 0.040(2) Uani 1 1 d . . . . .
 Cl14 Cl 0.4339(10) 0.6641(7) 0.2354(4) 0.093(3) Uani 0.5 1 d D U P . .
 Cl10 Cl -0.1730(8) 0.4363(4) 0.5135(4) 0.149(3) Uani 1 1 d . . . . .
 O5 O 0.1891(9) 0.5706(6) 0.2794(3) 0.051(3) Uani 1 1 d . . . . .
 N1 N 0.1786(11) 0.6683(6) 0.3533(5) 0.050(3) Uani 1 1 d . . . . .
 N2 N 0.3207(12) 0.3790(6) 0.3335(5) 0.053(3) Uani 1 1 d . . . . .
 O11 O 0.4710(8) 0.5303(5) 0.4287(4) 0.046(2) Uani 1 1 d . . . . .
 Cl3 Cl 0.5719(14) 0.3875(8) 0.4939(5) 0.143(6) Uani 0.5 1 d . U P . .
 N3 N 0.1461(9) 0.3766(7) 0.4179(5) 0.051(3) Uani 1 1 d . U . . .
 Cl5 Cl 0.7983(9) 0.2412(8) 0.3236(5) 0.105(5) Uani 0.5 1 d D U P . .
 C23 C 0.2111(14) 0.4926(10) 0.5786(6) 0.062(5) Uani 1 1 d . . . . .
 H23A H 0.272353 0.480496 0.595823 0.093 Uiso 1 1 calc GR . . . .
 H23B H 0.161229 0.458433 0.585110 0.093 Uiso 1 1 calc GR . . . .
 H23C H 0.187828 0.535663 0.591497 0.093 Uiso 1 1 calc GR . . . .
 C24 C 0.3965(11) 0.6815(8) 0.4923(7) 0.047(4) Uani 1 1 d . . . . .
 Cl4 Cl 0.7879(10) 0.3339(8) 0.4070(6) 0.113(5) Uani 0.5 1 d D U P . .
 C011 C 0.2289(11) 0.4977(8) 0.5228(6) 0.045(4) Uani 1 1 d . . . . .
 C16 C -0.0101(14) 0.5336(10) 0.3860(7) 0.060(5) Uani 1 1 d . . . . .
 C10 C 0.2763(17) 0.3555(11) 0.2935(8) 0.074(6) Uani 1 1 d . . . . .
 H10 H 0.241595 0.384789 0.271499 0.088 Uiso 1 1 calc R . . . .
 C18 C 0.5090(12) 0.5015(8) 0.3909(7) 0.050(4) Uani 1 1 d . . . . .
 Cl9 Cl 0.4926(12) 0.4450(11) 0.1838(4) 0.140(6) Uani 0.5 1 d . U P . .
 C37 C 0.5000(13) 0.6501(9) 0.5009(7) 0.055(3) Uani 1 1 d . U . . .
 C42 C 0.5140(14) 0.5989(10) 0.5317(8) 0.065(4) Uani 1 1 d . U . . .
 H42 H 0.461599 0.580908 0.551248 0.078 Uiso 1 1 calc R . . . .
 C21 C 0.2555(19) 0.5435(14) 0.1994(6) 0.091(8) Uani 1 1 d . . . . .
 H21A H 0.253102 0.591115 0.191152 0.137 Uiso 1 1 calc GR . . . .
 H21B H 0.198621 0.521010 0.184294 0.137 Uiso 1 1 calc GR . . . .
 H21C H 0.316116 0.524143 0.185800 0.137 Uiso 1 1 calc GR . . . .
 C32 C 0.2295(14) 0.6718(10) 0.5353(7) 0.059(4) Uani 1 1 d . . . . .
 H32 H 0.201818 0.665591 0.502388 0.071 Uiso 1 1 calc R . . . .
 C1 C 0.1456(13) 0.7005(9) 0.3942(6) 0.056(4) Uani 1 1 d . . . . .
 H1 H 0.125098 0.675151 0.422890 0.067 Uiso 1 1 calc R . . . .
 C33 C 0.1693(15) 0.6740(10) 0.5774(7) 0.068(5) Uani 1 1 d . . . . .
 H33 H 0.099933 0.672601 0.573480 0.082 Uiso 1 1 calc R . . . .
 C26 C 0.3798(14) 0.7759(10) 0.4266(9) 0.070(5) Uani 1 1 d . . . . .
 H26 H 0.354140 0.744872 0.402763 0.084 Uiso 1 1 calc R . . . .
 C17 C -0.1209(16) 0.5417(14) 0.3840(9) 0.087(7) Uani 1 1 d . . . . .
 H17A H -0.143500 0.536527 0.348752 0.130 Uiso 1 1 calc GR . . . .
 H17B H -0.138945 0.586038 0.396476 0.130 Uiso 1 1 calc GR . . . .
 H17C H -0.151932 0.507643 0.405398 0.130 Uiso 1 1 calc GR . . . .
 C28 C 0.4325(15) 0.8885(9) 0.4473(10) 0.077(6) Uani 1 1 d . . . . .
 H28 H 0.442129 0.933645 0.437592 0.093 Uiso 1 1 calc R . . . .
 C20 C 0.2532(15) 0.5345(9) 0.2583(6) 0.058(5) Uani 1 1 d . . . . .
 C29 C 0.4566(15) 0.8660(9) 0.4947(8) 0.065(5) Uani 1 1 d . . . . .
 H29 H 0.485659 0.896267 0.518024 0.078 Uiso 1 1 calc R . . . .
 C41 C 0.6095(15) 0.5719(12) 0.5344(10) 0.081(5) Uani 1 1 d . U . . .
 H41 H 0.621861 0.535350 0.556423 0.097 Uiso 1 1 calc R . . . .
 C19 C 0.6178(15) 0.4969(12) 0.3870(9) 0.076(6) Uani 1 1 d . . . . .
 H19A H 0.636949 0.450443 0.381333 0.115 Uiso 1 1 calc GR . . . .
 H19B H 0.647553 0.512991 0.418743 0.115 Uiso 1 1 calc GR . . . .
 H19C H 0.640689 0.524348 0.358516 0.115 Uiso 1 1 calc GR . . . .
 C6 C 0.3757(14) 0.3417(9) 0.3621(8) 0.061(5) Uani 1 1 d . . . . .
 H6 H 0.411432 0.362099 0.388928 0.074 Uiso 1 1 calc R . . . .
 C39 C 0.6753(16) 0.6479(10) 0.4744(8) 0.072(4) Uani 1 1 d . U . . .
 H39 H 0.729296 0.665460 0.455791 0.086 Uiso 1 1 calc R . . . .
 C5 C 0.204(3) 0.7052(14) 0.3157(10) 0.123(12) Uani 1 1 d . . . . .
 H5 H 0.218391 0.683391 0.284484 0.147 Uiso 1 1 calc R . . . .
 C36 C 0.3721(18) 0.6846(16) 0.5872(9) 0.099(9) Uani 1 1 d . . . . .
 H36 H 0.440759 0.691909 0.590541 0.119 Uiso 1 1 calc R . . . .
 C34 C 0.210(2) 0.6783(18) 0.6254(9) 0.118(11) Uani 1 1 d . . . . .
 H34 H 0.168053 0.680108 0.654292 0.141 Uiso 1 1 calc R . . . .
 C7 C 0.3850(17) 0.2721(10) 0.3552(9) 0.076(6) Uani 1 1 d . . . . .
 H7 H 0.424745 0.245810 0.377140 0.092 Uiso 1 1 calc R . . . .
 C38 C 0.5750(14) 0.6747(9) 0.4701(8) 0.063(4) Uani 1 1 d . U . . .
 H38 H 0.561266 0.708990 0.446247 0.076 Uiso 1 1 calc R . . . .
 C2 C 0.1397(17) 0.7716(10) 0.3969(9) 0.073(6) Uani 1 1 d . . . . .
 H2 H 0.116447 0.793296 0.426725 0.087 Uiso 1 1 calc R . . . .
 C25 C 0.4056(13) 0.7540(8) 0.4768(7) 0.051(4) Uani 1 1 d . . . . .
 C31 C 0.3338(14) 0.6788(8) 0.5410(5) 0.053(4) Uani 1 1 d . . . . .
 C15 C 0.079(2) 0.3525(12) 0.3824(8) 0.088(7) Uani 1 1 d . U . . .
 H15 H 0.044662 0.381733 0.360103 0.105 Uiso 1 1 calc R . . . .
 C12 C 0.185(2) 0.2682(10) 0.4441(12) 0.106(9) Uani 1 1 d . U . . .
 H12 H 0.223640 0.240618 0.465653 0.127 Uiso 1 1 calc R . . . .
 C40 C 0.6837(15) 0.5971(10) 0.5063(9) 0.077(4) Uani 1 1 d . U . . .
 H40 H 0.746556 0.576930 0.509630 0.092 Uiso 1 1 calc R . . . .
 C11 C 0.1921(15) 0.3376(10) 0.4495(9) 0.074(5) Uani 1 1 d . U . . .
 H11 H 0.230489 0.356080 0.476283 0.088 Uiso 1 1 calc R . . . .
 C9 C 0.2795(18) 0.2854(12) 0.2825(9) 0.085(7) Uani 1 1 d . . . . .
 H9 H 0.245653 0.267888 0.253775 0.102 Uiso 1 1 calc R . . . .
 C27 C 0.3916(14) 0.8400(11) 0.4129(9) 0.071(5) Uani 1 1 d . . . . .
 H27 H 0.372496 0.853568 0.379643 0.085 Uiso 1 1 calc R . . . .
 C30 C 0.4409(15) 0.8014(10) 0.5102(9) 0.070(5) Uani 1 1 d . . . . .
 H30 H 0.454436 0.789202 0.544425 0.084 Uiso 1 1 calc R . . . .
 C14 C 0.064(2) 0.2870(14) 0.3807(9) 0.109(9) Uani 1 1 d . U . . .
 H14 H 0.012031 0.270495 0.360306 0.131 Uiso 1 1 calc R . . . .
 C3 C 0.1685(17) 0.8068(9) 0.3556(10) 0.082(6) Uani 1 1 d . . . . .
 H3 H 0.157982 0.853572 0.354564 0.099 Uiso 1 1 calc R . . . .
 C13 C 0.125(2) 0.2387(14) 0.4091(11) 0.112(9) Uani 1 1 d . U . . .
 H13A H 0.081478 0.206711 0.426800 0.135 Uiso 1 1 calc R . . . .
 H13B H 0.165901 0.213268 0.384694 0.135 Uiso 1 1 calc R . . . .
 C4 C 0.211(2) 0.7766(13) 0.3164(10) 0.107(10) Uani 1 1 d . . . . .
 H4 H 0.244785 0.800701 0.290574 0.128 Uiso 1 1 calc R . . . .
 C47 C -0.056(2) 0.4070(15) 0.5276(11) 0.101(8) Uani 1 1 d . . . . .
 H47 H -0.005368 0.434792 0.509874 0.122 Uiso 1 1 calc R . . . .
 Cl15 Cl 0.5159(14) 0.6951(7) 0.3303(5) 0.116(5) Uani 0.5 1 d D U P . .
 Cl6 Cl 0.6462(10) 0.2236(12) 0.3989(6) 0.134(6) Uani 0.5 1 d D U P . .
 C8 C 0.3329(19) 0.2437(10) 0.3145(8) 0.077(6) Uani 1 1 d . . . . .
 H8 H 0.334114 0.196961 0.308867 0.092 Uiso 1 1 calc R . . . .
 C35 C 0.312(3) 0.6801(19) 0.6325(9) 0.132(13) Uani 1 1 d . . . . .
 H35 H 0.340885 0.678404 0.665492 0.159 Uiso 1 1 calc R . . . .
 C46 C 0.459(4) 0.4047(18) 0.5231(13) 0.073(9) Uani 0.5 1 d . U P . .
 H46 H 0.421726 0.440070 0.504266 0.087 Uiso 0.5 1 calc R . P . .
 Cl2 Cl 0.3914(12) 0.3363(6) 0.5295(9) 0.146(7) Uani 0.5 1 d . U P . .
 Cl7 Cl 0.5226(11) 0.3455(7) 0.2488(7) 0.124(5) Uani 0.5 1 d . U P . .
 C44 C 0.537(2) 0.4244(16) 0.2422(11) 0.047(7) Uani 0.5 1 d . U P . .
 H44 H 0.502269 0.449532 0.269729 0.056 Uiso 0.5 1 calc R . P . .
 Cl8 Cl 0.6673(8) 0.4396(6) 0.2435(6) 0.097(4) Uani 0.5 1 d . U P . .
 Cl13 Cl 0.5728(16) 0.5907(7) 0.2634(7) 0.155(7) Uani 0.5 1 d D U P . .
 C43 C 0.484(2) 0.6363(11) 0.2894(7) 0.064(9) Uani 0.5 1 d D U P . .
 H43 H 0.435740 0.605710 0.306419 0.077 Uiso 0.5 1 calc R . P . .
 C45 C 0.722(4) 0.280(3) 0.368(2) 0.16(2) Uani 0.5 1 d D U P . .
 H45 H 0.676775 0.309283 0.347319 0.186 Uiso 0.5 1 calc R . 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
 Ru1 O1 1.986(9) . ?
 Ru1 O3 1.944(9) . ?
 Ru1 O9 2.073(9) . ?
 Ru1 O13 1.922(10) . ?
 Ru1 O2 1.975(8) . ?
 Ru1 O11 2.059(11) . ?
 Co2 O3 1.887(9) . ?
 Co2 O12 1.914(10) . ?
 Co2 O2 1.911(10) . ?
 Co2 O6 1.944(9) . ?
 Co2 O4 1.915(12) . ?
 Co2 N2 1.975(12) . ?
 Co3 O1 1.875(10) . ?
 Co3 O3 1.878(7) . ?
 Co3 O8 1.948(11) . ?
 Co3 O4 1.853(9) . ?
 Co3 O10 1.948(9) . ?
 Co3 N3 1.934(14) . ?
 Co1 O1 1.887(8) . ?
 Co1 O2 1.893(11) . ?
 Co1 O7 1.968(11) . ?
 Co1 O4 1.847(10) . ?
 Co1 O5 1.924(9) . ?
 Co1 N1 1.936(13) . ?
 Cl12 C47 1.74(3) . ?
 Cl1 C46 1.74(3) . ?
 O9 C011 1.25(2) . ?
 Cl11 C47 1.81(3) . ?
 O13 C24 1.443(19) . ?
 O12 C18 1.33(2) . ?
 O8 C16 1.29(2) . ?
 O6 C20 1.24(2) . ?
 O7 C16 1.26(2) . ?
 O10 C011 1.289(18) . ?
 Cl14 C43 1.668(19) . ?
 Cl10 C47 1.74(3) . ?
 O5 C20 1.26(2) . ?
 N1 C1 1.33(2) . ?
 N1 C5 1.28(3) . ?
 N2 C10 1.30(2) . ?
 N2 C6 1.30(2) . ?
 O11 C18 1.260(19) . ?
 Cl3 C46 1.76(5) . ?
 N3 C15 1.39(2) . ?
 N3 C11 1.30(2) . ?
 Cl5 C45 1.74(3) . ?
 C23 H23A 0.9800 . ?
 C23 H23B 0.9800 . ?
 C23 H23C 0.9800 . ?
 C23 C011 1.49(2) . ?
 C24 C37 1.56(2) . ?
 C24 C25 1.52(2) . ?
 C24 C31 1.54(2) . ?
 Cl4 C45 1.74(3) . ?
 C16 C17 1.52(3) . ?
 C10 H10 0.9500 . ?
 C10 C9 1.44(3) . ?
 C18 C19 1.49(3) . ?
 Cl9 C44 1.70(3) . ?
 C37 C42 1.32(3) . ?
 C37 C38 1.39(3) . ?
 C42 H42 0.9500 . ?
 C42 C41 1.41(3) . ?
 C21 H21A 0.9800 . ?
 C21 H21B 0.9800 . ?
 C21 H21C 0.9800 . ?
 C21 C20 1.56(2) . ?
 C32 H32 0.9500 . ?
 C32 C33 1.38(3) . ?
 C32 C31 1.43(3) . ?
 C1 H1 0.9500 . ?
 C1 C2 1.43(3) . ?
 C33 H33 0.9500 . ?
 C33 C34 1.38(3) . ?
 C26 H26 0.9500 . ?
 C26 C25 1.43(3) . ?
 C26 C27 1.34(3) . ?
 C17 H17A 0.9800 . ?
 C17 H17B 0.9800 . ?
 C17 H17C 0.9800 . ?
 C28 H28 0.9500 . ?
 C28 C29 1.36(3) . ?
 C28 C27 1.44(3) . ?
 C29 H29 0.9500 . ?
 C29 C30 1.38(3) . ?
 C41 H41 0.9500 . ?
 C41 C40 1.35(3) . ?
 C19 H19A 0.9800 . ?
 C19 H19B 0.9800 . ?
 C19 H19C 0.9800 . ?
 C6 H6 0.9500 . ?
 C6 C7 1.41(3) . ?
 C39 H39 0.9500 . ?
 C39 C38 1.47(3) . ?
 C39 C40 1.32(3) . ?
 C5 H5 0.9500 . ?
 C5 C4 1.44(4) . ?
 C36 H36 0.9500 . ?
 C36 C31 1.33(3) . ?
 C36 C35 1.44(3) . ?
 C34 H34 0.9500 . ?
 C34 C35 1.40(4) . ?
 C7 H7 0.9500 . ?
 C7 C8 1.40(3) . ?
 C38 H38 0.9500 . ?
 C2 H2 0.9500 . ?
 C2 C3 1.35(3) . ?
 C25 C30 1.38(3) . ?
 C15 H15 0.9500 . ?
 C15 C14 1.33(3) . ?
 C12 H12 0.9500 . ?
 C12 C11 1.40(3) . ?
 C12 C13 1.36(3) . ?
 C40 H40 0.9500 . ?
 C11 H11 0.9500 . ?
 C9 H9 0.9500 . ?
 C9 C8 1.39(3) . ?
 C27 H27 0.9500 . ?
 C30 H30 0.9500 . ?
 C14 H14 0.9500 . ?
 C14 C13 1.48(4) . ?
 C3 H3 0.9500 . ?
 C3 C4 1.33(3) . ?
 C13 H13A 0.9900 . ?
 C13 H13B 0.9900 . ?
 C4 H4 0.9500 . ?
 C47 H47 1.0000 . ?
 Cl15 C43 1.655(19) . ?
 Cl6 C45 1.74(3) . ?
 C8 H8 0.9500 . ?
 C35 H35 0.9500 . ?
 C46 H46 1.0000 . ?
 C46 Cl2 1.66(5) . ?
 Cl7 C44 1.60(4) . ?
 C44 H44 1.0000 . ?
 C44 Cl8 1.80(3) . ?
 Cl13 C43 1.67(2) . ?
 C43 H43 1.0000 . ?
 C45 H45 1.0000 . ?

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 O9 91.0(4) . . ?
 O1 Ru1 O11 166.2(4) . . ?
 O3 Ru1 O1 84.4(3) . . ?
 O3 Ru1 O9 83.8(4) . . ?
 O3 Ru1 O2 85.8(4) . . ?
 O3 Ru1 O11 84.5(4) . . ?
 O13 Ru1 O1 96.4(4) . . ?
 O13 Ru1 O3 177.8(4) . . ?
 O13 Ru1 O9 94.2(4) . . ?
 O13 Ru1 O2 96.3(4) . . ?
 O13 Ru1 O11 95.0(4) . . ?
 O2 Ru1 O1 79.6(4) . . ?
 O2 Ru1 O9 166.6(4) . . ?
 O2 Ru1 O11 91.5(4) . . ?
 O11 Ru1 O9 95.9(4) . . ?
 O3 Co2 O12 94.1(4) . . ?
 O3 Co2 O2 89.3(3) . . ?
 O3 Co2 O6 171.4(4) . . ?
 O3 Co2 O4 80.7(3) . . ?
 O3 Co2 N2 92.7(5) . . ?
 O12 Co2 O6 93.6(5) . . ?
 O12 Co2 O4 173.2(4) . . ?
 O12 Co2 N2 90.6(6) . . ?
 O2 Co2 O12 88.9(5) . . ?
 O2 Co2 O6 87.2(4) . . ?
 O2 Co2 O4 86.7(4) . . ?
 O2 Co2 N2 177.9(5) . . ?
 O6 Co2 N2 90.9(5) . . ?
 O4 Co2 O6 91.3(5) . . ?
 O4 Co2 N2 93.9(6) . . ?
 O1 Co3 O3 89.4(4) . . ?
 O1 Co3 O8 87.2(5) . . ?
 O1 Co3 O10 88.8(4) . . ?
 O1 Co3 N3 179.2(5) . . ?
 O3 Co3 O8 172.8(5) . . ?
 O3 Co3 O10 93.5(4) . . ?
 O3 Co3 N3 91.3(5) . . ?
 O8 Co3 O10 92.7(4) . . ?
 O4 Co3 O1 86.9(4) . . ?
 O4 Co3 O3 82.5(5) . . ?
 O4 Co3 O8 91.0(5) . . ?
 O4 Co3 O10 174.1(5) . . ?
 O4 Co3 N3 92.9(5) . . ?
 N3 Co3 O8 92.0(6) . . ?
 N3 Co3 O10 91.5(5) . . ?
 O1 Co1 O2 84.2(4) . . ?
 O1 Co1 O7 90.3(4) . . ?
 O1 Co1 O5 173.0(4) . . ?
 O1 Co1 N1 93.7(5) . . ?
 O2 Co1 O7 173.5(4) . . ?
 O2 Co1 O5 90.9(4) . . ?
 O2 Co1 N1 91.3(5) . . ?
 O4 Co1 O1 86.7(4) . . ?
 O4 Co1 O2 89.2(5) . . ?
 O4 Co1 O7 87.0(5) . . ?
 O4 Co1 O5 88.3(4) . . ?
 O4 Co1 N1 179.4(6) . . ?
 O5 Co1 O7 94.2(5) . . ?
 O5 Co1 N1 91.4(5) . . ?
 N1 Co1 O7 92.5(6) . . ?
 Co3 O1 Ru1 91.7(4) . . ?
 Co3 O1 Co1 91.9(4) . . ?
 Co1 O1 Ru1 97.9(4) . . ?
 Co2 O3 Ru1 92.4(4) . . ?
 Co3 O3 Ru1 93.0(4) . . ?
 Co3 O3 Co2 98.4(4) . . ?
 C011 O9 Ru1 121.9(9) . . ?
 C24 O13 Ru1 135.2(10) . . ?
 C18 O12 Co2 124.0(9) . . ?
 Co2 O2 Ru1 90.7(4) . . ?
 Co1 O2 Ru1 98.1(4) . . ?
 Co1 O2 Co2 90.8(5) . . ?
 C16 O8 Co3 120.4(12) . . ?
 C20 O6 Co2 119.3(10) . . ?
 C16 O7 Co1 120.3(11) . . ?
 Co3 O4 Co2 98.3(5) . . ?
 Co1 O4 Co2 92.1(5) . . ?
 Co1 O4 Co3 93.9(4) . . ?
 C011 O10 Co3 122.4(9) . . ?
 C20 O5 Co1 119.7(10) . . ?
 C1 N1 Co1 119.6(12) . . ?
 C5 N1 Co1 124.7(15) . . ?
 C5 N1 C1 115.6(18) . . ?
 C10 N2 Co2 120.0(14) . . ?
 C6 N2 Co2 118.0(11) . . ?
 C6 N2 C10 121.6(16) . . ?
 C18 O11 Ru1 123.8(10) . . ?
 C15 N3 Co3 117.3(14) . . ?
 C11 N3 Co3 120.3(12) . . ?
 C11 N3 C15 122.3(17) . . ?
 H23A C23 H23B 109.5 . . ?
 H23A C23 H23C 109.5 . . ?
 H23B C23 H23C 109.5 . . ?
 C011 C23 H23A 109.5 . . ?
 C011 C23 H23B 109.5 . . ?
 C011 C23 H23C 109.5 . . ?
 O13 C24 C37 108.9(12) . . ?
 O13 C24 C25 106.7(14) . . ?
 O13 C24 C31 111.3(12) . . ?
 C25 C24 C37 110.6(13) . . ?
 C25 C24 C31 107.6(13) . . ?
 C31 C24 C37 111.6(15) . . ?
 O9 C011 O10 128.1(14) . . ?
 O9 C011 C23 118.1(14) . . ?
 O10 C011 C23 113.8(14) . . ?
 O8 C16 C17 116.7(19) . . ?
 O7 C16 O8 129.5(16) . . ?
 O7 C16 C17 113.2(18) . . ?
 N2 C10 H10 119.8 . . ?
 N2 C10 C9 120(2) . . ?
 C9 C10 H10 119.8 . . ?
 O12 C18 C19 115.9(15) . . ?
 O11 C18 O12 124.7(14) . . ?
 O11 C18 C19 119.3(16) . . ?
 C42 C37 C24 122.1(17) . . ?
 C42 C37 C38 121.7(18) . . ?
 C38 C37 C24 115.8(16) . . ?
 C37 C42 H42 121.3 . . ?
 C37 C42 C41 117(2) . . ?
 C41 C42 H42 121.3 . . ?
 H21A C21 H21B 109.5 . . ?
 H21A C21 H21C 109.5 . . ?
 H21B C21 H21C 109.5 . . ?
 C20 C21 H21A 109.5 . . ?
 C20 C21 H21B 109.5 . . ?
 C20 C21 H21C 109.5 . . ?
 C33 C32 H32 120.0 . . ?
 C33 C32 C31 120.1(16) . . ?
 C31 C32 H32 120.0 . . ?
 N1 C1 H1 118.6 . . ?
 N1 C1 C2 122.8(17) . . ?
 C2 C1 H1 118.6 . . ?
 C32 C33 H33 120.1 . . ?
 C32 C33 C34 120(2) . . ?
 C34 C33 H33 120.1 . . ?
 C25 C26 H26 119.6 . . ?
 C27 C26 H26 119.6 . . ?
 C27 C26 C25 121(2) . . ?
 C16 C17 H17A 109.5 . . ?
 C16 C17 H17B 109.5 . . ?
 C16 C17 H17C 109.5 . . ?
 H17A C17 H17B 109.5 . . ?
 H17A C17 H17C 109.5 . . ?
 H17B C17 H17C 109.5 . . ?
 C29 C28 H28 121.9 . . ?
 C29 C28 C27 116.2(17) . . ?
 C27 C28 H28 121.9 . . ?
 O6 C20 O5 133.0(14) . . ?
 O6 C20 C21 114.4(16) . . ?
 O5 C20 C21 112.5(16) . . ?
 C28 C29 H29 118.5 . . ?
 C28 C29 C30 123.1(19) . . ?
 C30 C29 H29 118.5 . . ?
 C42 C41 H41 119.4 . . ?
 C40 C41 C42 121(2) . . ?
 C40 C41 H41 119.4 . . ?
 C18 C19 H19A 109.5 . . ?
 C18 C19 H19B 109.5 . . ?
 C18 C19 H19C 109.5 . . ?
 H19A C19 H19B 109.5 . . ?
 H19A C19 H19C 109.5 . . ?
 H19B C19 H19C 109.5 . . ?
 N2 C6 H6 118.3 . . ?
 N2 C6 C7 123.3(17) . . ?
 C7 C6 H6 118.3 . . ?
 C38 C39 H39 122.9 . . ?
 C40 C39 H39 122.9 . . ?
 C40 C39 C38 114(2) . . ?
 N1 C5 H5 117.1 . . ?
 N1 C5 C4 126(2) . . ?
 C4 C5 H5 117.1 . . ?
 C31 C36 H36 119.1 . . ?
 C31 C36 C35 122(2) . . ?
 C35 C36 H36 119.1 . . ?
 C33 C34 H34 119.3 . . ?
 C33 C34 C35 121(2) . . ?
 C35 C34 H34 119.3 . . ?
 C6 C7 H7 121.6 . . ?
 C8 C7 C6 116.9(19) . . ?
 C8 C7 H7 121.6 . . ?
 C37 C38 C39 120(2) . . ?
 C37 C38 H38 119.8 . . ?
 C39 C38 H38 119.8 . . ?
 C1 C2 H2 121.1 . . ?
 C3 C2 C1 117.7(19) . . ?
 C3 C2 H2 121.1 . . ?
 C26 C25 C24 121.5(15) . . ?
 C30 C25 C24 121.2(17) . . ?
 C30 C25 C26 117.3(17) . . ?
 C32 C31 C24 117.8(14) . . ?
 C36 C31 C24 122.7(18) . . ?
 C36 C31 C32 119.5(17) . . ?
 N3 C15 H15 121.2 . . ?
 C14 C15 N3 118(3) . . ?
 C14 C15 H15 121.2 . . ?
 C11 C12 H12 118.6 . . ?
 C13 C12 H12 118.6 . . ?
 C13 C12 C11 123(2) . . ?
 C41 C40 H40 117.7 . . ?
 C39 C40 C41 125(2) . . ?
 C39 C40 H40 117.7 . . ?
 N3 C11 C12 120(2) . . ?
 N3 C11 H11 120.0 . . ?
 C12 C11 H11 120.0 . . ?
 C10 C9 H9 120.6 . . ?
 C8 C9 C10 119(2) . . ?
 C8 C9 H9 120.6 . . ?
 C26 C27 C28 122(2) . . ?
 C26 C27 H27 119.2 . . ?
 C28 C27 H27 119.2 . . ?
 C29 C30 C25 121(2) . . ?
 C29 C30 H30 119.5 . . ?
 C25 C30 H30 119.5 . . ?
 C15 C14 H14 118.4 . . ?
 C15 C14 C13 123(3) . . ?
 C13 C14 H14 118.4 . . ?
 C2 C3 H3 119.7 . . ?
 C4 C3 C2 121(2) . . ?
 C4 C3 H3 119.7 . . ?
 C12 C13 C14 113(2) . . ?
 C12 C13 H13A 109.0 . . ?
 C12 C13 H13B 109.0 . . ?
 C14 C13 H13A 109.0 . . ?
 C14 C13 H13B 109.0 . . ?
 H13A C13 H13B 107.8 . . ?
 C5 C4 H4 122.1 . . ?
 C3 C4 C5 116(2) . . ?
 C3 C4 H4 122.1 . . ?
 Cl12 C47 Cl11 108.2(15) . . ?
 Cl12 C47 H47 110.0 . . ?
 Cl11 C47 H47 110.0 . . ?
 Cl10 C47 Cl12 111.6(17) . . ?
 Cl10 C47 Cl11 106.8(17) . . ?
 Cl10 C47 H47 110.0 . . ?
 C7 C8 H8 120.7 . . ?
 C9 C8 C7 118.7(18) . . ?
 C9 C8 H8 120.7 . . ?
 C36 C35 H35 121.6 . . ?
 C34 C35 C36 117(2) . . ?
 C34 C35 H35 121.6 . . ?
 Cl1 C46 Cl3 107(2) . . ?
 Cl1 C46 H46 111.3 . . ?
 Cl3 C46 H46 111.3 . . ?
 Cl2 C46 Cl1 105(2) . . ?
 Cl2 C46 Cl3 111(2) . . ?
 Cl2 C46 H46 111.3 . . ?
 Cl9 C44 H44 111.3 . . ?
 Cl9 C44 Cl8 109.0(19) . . ?
 Cl7 C44 Cl9 107.2(19) . . ?
 Cl7 C44 H44 111.3 . . ?
 Cl7 C44 Cl8 106.6(19) . . ?
 Cl8 C44 H44 111.3 . . ?
 Cl14 C43 H43 108.7 . . ?
 Cl15 C43 Cl14 114.8(15) . . ?
 Cl15 C43 Cl13 117.6(19) . . ?
 Cl15 C43 H43 108.7 . . ?
 Cl13 C43 Cl14 97.5(14) . . ?
 Cl13 C43 H43 108.7 . . ?
 Cl5 C45 H45 105.8 . . ?
 Cl4 C45 Cl5 111(3) . . ?
 Cl4 C45 H45 105.8 . . ?
 Cl6 C45 Cl5 112(3) . . ?
 Cl6 C45 Cl4 116(3) . . ?
 Cl6 C45 H45 105.8 . . ?

_olex2_submission_special_instructions  'No special instructions were received'
loop_
  _twin_individual_id
  _twin_individual_mass_fraction_refined
 1 0.58(5)
 2 0.42(5)

#===END

data_JA_5
_audit_creation_date               2018-08-23
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2016/6'
_publ_contact_author_address     ?
_publ_contact_author_email       ?
_publ_contact_author_id_orcid    ?
_publ_contact_author_phone       ?
_publ_section_acknowledgements 
;
The Advanced Light Source is supported by the Director,
 Office of Science, Office of Basic Energy Sciences, of the 
U.S. Department of Energy under Contract No. DE-AC02-05CH11231.
;
_publ_section_references         
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C46 H54 Co6 N6 O25 Ru2, 4(C2 H4 Cl2)'
_chemical_formula_sum              'C54 H70 Cl8 Co6 N6 O25 Ru2'
_chemical_formula_weight           2042.47
_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 0.0034 0.0017
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'
H H 0.0000 0.0000
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'
Cl Cl 0.1549 0.1679
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'
Co Co 0.3514 1.0223
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'
N N 0.0065 0.0035
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'
O O 0.0115 0.0064
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'
Ru Ru -1.1628 0.8796
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'

_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                     21.308(5)
_cell_length_b                     14.505(3)
_cell_length_c                     24.145(5)
_cell_angle_alpha                  90
_cell_angle_beta                   93.693(4)
_cell_angle_gamma                  90
_cell_volume                       7447(3)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      7801
_cell_measurement_temperature      100
_cell_measurement_theta_max        68.2
_cell_measurement_theta_min        3.27
_shelx_estimated_absorpt_T_max     0.949
_shelx_estimated_absorpt_T_min     0.906
_exptl_absorpt_coefficient_mu      2.190
_exptl_absorpt_correction_T_max    0.7461
_exptl_absorpt_correction_T_min    0.6466
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     
;SADABS-2016/2 (Bruker,2016) was used for absorption correction.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'dark brown'
_exptl_crystal_colour_lustre       clear
_exptl_crystal_colour_modifier     dark
_exptl_crystal_colour_primary      brown
_exptl_crystal_density_diffrn      1.822
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      'not measured'
_exptl_crystal_description         block
_exptl_crystal_F_000               4088
_exptl_crystal_preparation         ?
_exptl_crystal_size_max            0.046
_exptl_crystal_size_mid            0.034
_exptl_crystal_size_min            0.024
_exptl_transmission_factor_max     100
_exptl_transmission_factor_min     100
_diffrn_reflns_av_R_equivalents    0.0637
_diffrn_reflns_av_unetI/netI       0.0500
_diffrn_reflns_Laue_measured_fraction_full  0.998
_diffrn_reflns_Laue_measured_fraction_max  0.998
_diffrn_reflns_limit_h_max         30
_diffrn_reflns_limit_h_min         -30
_diffrn_reflns_limit_k_max         20
_diffrn_reflns_limit_k_min         -20
_diffrn_reflns_limit_l_max         34
_diffrn_reflns_limit_l_min         -34
_diffrn_reflns_number              133143
_diffrn_reflns_point_group_measured_fraction_full  0.998
_diffrn_reflns_point_group_measured_fraction_max  0.998
_diffrn_reflns_theta_full          30.959
_diffrn_reflns_theta_max           30.959
_diffrn_reflns_theta_min           1.680
_diffrn_ambient_temperature        100.0
_diffrn_detector_area_resol_mean   7.39
_diffrn_measured_fraction_theta_full  0.998
_diffrn_measured_fraction_theta_max  0.998
_diffrn_measurement_device_type    'Bruker D8 with PHOTON II detector'
_diffrn_measurement_method         'φ and ω shutterless scans'
_diffrn_radiation_monochromator    'silicon 111'
_diffrn_radiation_type             synchrotron
_diffrn_radiation_wavelength       0.7288
_diffrn_source                     
;
Advanced Light Source, station 12.2.1
;
_diffrn_standards_number           0
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  16193
_reflns_number_total               21916
_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         'SAINT V8.38A (Bruker-AXS, Madison WI, 2016)'
_computing_data_collection         'Bruker APEX3'
_computing_data_reduction          'SAINT V8.38A (Bruker-AXS, Madison WI, 2016)'
_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           1.352
_refine_diff_density_min           -1.076
_refine_diff_density_rms           0.133
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.101
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       1040
_refine_ls_number_reflns           21916
_refine_ls_number_restraints       348
_refine_ls_R_factor_all            0.0854
_refine_ls_R_factor_gt             0.0584
_refine_ls_restrained_S_all        1.104
_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)+(0.0309P)²+34.2328P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1198
_refine_ls_wR_factor_ref           0.1309
_refine_special_details            
;
Thermal parameters were refined anisotropically for all non-hydrogen atoms. 
Hydrogen atoms were placed in ideal positions and refined using the riding model.

Atomic displacement parameter restraints (RIGU and SIMU) were used on the disordered ClCH2CH2Cl solvent molecules to obtain a stable refinement. Without these restraints, anisotropic refinement resulted in several non-positive definite atoms.
Distance restraints (DFIX) were used for the C-Cl (1.74 angstroms), C-C (1.58 angstroms) and 1,3-C-Cl (2.725 angstroms) distances in some of the ClCH2CH2Cl solvent molecules.
A linear free variable restraint (SUMP) was used on the three-component ClCH2CH2Cl disorder to restrain the sum of the occupation factors to unity. In the absence of this restraint, the sum of the three-component disorder was greater than one.
;
_vrf_PLAT411_sad
;
PROBLEM: Short Inter H...H Contact  H7       ..H59B             1.60 Ang.  
RESPONSE: The short distance between the hydrogen atoms is likely
due to the disorder in the ClCH2CH2Cl solvent molecule.
The low occupancy of this solvent conformation (10%) likely
contributes to a greater uncertainty in this distance.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl14-C59 = Cl13-C58 = Cl11-C55 = Cl15-C60 = Cl12-C57
 1.74 with sigma of 0.02
 C60-C59 = C57-C58 = C56-C55
 1.58 with sigma of 0.02
 Cl4-C49 = Cl5-C50
 1.74 with sigma of 0.02
 C50-C49
 1.58 with sigma of 0.02
 Cl2-C48 = Cl3-C48 = Cl1-C47
 1.74 with sigma of 0.02
 C48-C47
 1.58 with sigma of 0.02
 C52-C51
 1.58 with sigma of 0.02
 Cl6-C51 = Cl7-C52
 1.74 with sigma of 0.02
 C52-Cl6
 2.725 with sigma of 0.02
 C51-Cl7
 2.725 with sigma of 0.02
 C52-C51 = C54-C53
 1.58 with sigma of 0.02
 Cl8-C53 = Cl9-C54 = Cl7-C52 = Cl6-C51
 1.74 with sigma of 0.02
 C54-Cl8
 2.725 with sigma of 0.02
 C53-Cl9
 2.725 with sigma of 0.02
 C56-C55 = C60-C59 = C57-C58
 1.58 with sigma of 0.02
 Cl10-C56 = Cl13-C58 = Cl11-C55 = Cl12-C57 = Cl15-C60 = Cl14-C59
 1.74 with sigma of 0.02
 Cl10-C55
 2.725 with sigma of 0.02
 C56-Cl11
 2.725 with sigma of 0.02
 C57-Cl13
 2.725 with sigma of 0.02
 C58-Cl12
 2.725 with sigma of 0.02
 Cl14-C60
 2.725 with sigma of 0.02
 Cl15-C59
 2.725 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Cl1 \\sim C47 \\sim H47A \\sim H47B \\sim C48 \\sim H48A \\sim H48B \\sim H48C
\\sim H48D \\sim Cl3 \\sim Cl2: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
Cl8 \\sim Cl9 \\sim C53 \\sim C54: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
Cl12 \\sim Cl13 \\sim C57 \\sim C58: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
Cl14 \\sim Cl15 \\sim C59 \\sim C60 \\sim Cl10 \\sim Cl11 \\sim C55 \\sim C56:
within 1.8A with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 Cl4, Cl5, C49, C50
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl1, C47, C48, Cl3, Cl2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl8, Cl9, C53, C54
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl6, Cl7, C51, C52
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl12, Cl13, C57, C58
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl10, Cl11, C55, C56
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl14, Cl15, C59, C60
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 1*[Sof(Cl10)+Sof(Cl11)+Sof(C55)+Sof(H55A)+Sof(H55B)+Sof(C56)+Sof(H56A)+
 Sof(H56B)]+1*[Sof(Cl12)+Sof(Cl13)+Sof(C57)+Sof(H57A)+Sof(H57B)+Sof(C58)+
 Sof(H58A)+Sof(H58B)]+1*[Sof(Cl14)+Sof(Cl15)+Sof(C59)+Sof(H59A)+Sof(H59B)+
 Sof(C60)+Sof(H60A)+Sof(H60B)]=1 with esd of 0.001
 Sof(H48C)=Sof(H48D)=Sof(Cl2)=1-FVAR(1)
 Sof(H48A)=Sof(H48B)=Sof(Cl3)=FVAR(1)
 Sof(Cl8)=Sof(Cl9)=Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(C54)=Sof(H54A)=Sof(H54B)=1-
 FVAR(2)
 Sof(Cl6)=Sof(Cl7)=Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(C52)=Sof(H52A)=Sof(H52B)=
 FVAR(2)
 Sof(Cl10)=Sof(Cl11)=Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(C56)=Sof(H56A)=Sof(H56B)=
 FVAR(3)
 Sof(Cl12)=Sof(Cl13)=Sof(C57)=Sof(H57A)=Sof(H57B)=Sof(C58)=Sof(H58A)=Sof(H58B)=
 FVAR(4)
 Sof(Cl14)=Sof(Cl15)=Sof(C59)=Sof(H59A)=Sof(H59B)=Sof(C60)=Sof(H60A)=Sof(H60B)=
 FVAR(5)
6.a Secondary CH2 refined with riding coordinates:
 C47(H47A,H47B), C48(H48A,H48B), C48(H48C,H48D), C49(H49A,H49B), C50(H50A,
 H50B), C57(H57A,H57B), C58(H58A,H58B), C59(H59A,H59B), C60(H60A,H60B),
 C55(H55A,H55B), C56(H56A,H56B), C51(H51A,H51B), C52(H52A,H52B), C53(H53A,H53B),
  C54(H54A,H54B)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9),
 C10(H10), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25),
  C26(H26), C27(H27), C28(H28), C37(H37), C38(H38), C39(H39), C40(H40),
 C41(H41), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46)
6.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C18(H18A,H18B,
 H18C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C36(H36A,
 H36B,H36C)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       'dual space'
_atom_sites_solution_secondary     'diffmap'
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 0.79767(2) 0.88328(2) 0.68300(2) 0.02328(8) Uani 1 1 d . . . . .
 Ru2 Ru 0.69330(2) 1.07616(2) 0.67762(2) 0.02225(8) Uani 1 1 d . . . . .
 Co1 Co 0.92634(3) 0.84167(4) 0.69070(3) 0.02526(13) Uani 1 1 d . . . . .
 Co2 Co 0.83888(3) 0.71983(4) 0.63536(3) 0.02656(13) Uani 1 1 d . . . . .
 Co3 Co 0.87463(3) 0.87888(4) 0.58726(3) 0.02580(13) Uani 1 1 d . . . . .
 Co4 Co 0.63505(3) 1.22491(4) 0.62209(3) 0.02375(12) Uani 1 1 d . . . . .
 Co5 Co 0.58877(3) 1.05629(4) 0.59242(2) 0.02216(12) Uani 1 1 d . . . . .
 Co6 Co 0.56783(3) 1.11644(4) 0.69655(2) 0.02280(12) Uani 1 1 d . . . . .
 O1 O 0.91473(14) 0.7792(2) 0.62349(13) 0.0261(6) Uani 1 1 d . . . . .
 O2 O 0.79884(14) 0.8284(2) 0.60845(13) 0.0247(6) Uani 1 1 d . . . . .
 O3 O 0.87603(13) 0.9357(2) 0.65729(13) 0.0242(6) Uani 1 1 d . . . . .
 O4 O 0.85186(14) 0.7773(2) 0.70540(13) 0.0268(7) Uani 1 1 d . . . . .
 O5 O 0.99916(14) 0.9049(2) 0.66323(14) 0.0302(7) Uani 1 1 d . . . . .
 O6 O 0.95713(15) 0.9293(2) 0.57509(14) 0.0311(7) Uani 1 1 d . . . . .
 O7 O 0.75728(15) 0.6710(2) 0.65317(14) 0.0310(7) Uani 1 1 d . . . . .
 O8 O 0.72264(14) 0.7945(2) 0.70110(14) 0.0299(7) Uani 1 1 d . . . . .
 O9 O 0.81868(14) 0.9260(2) 0.76501(13) 0.0289(7) Uani 1 1 d . . . . .
 O10 O 0.92451(15) 0.9053(2) 0.76231(13) 0.0294(7) Uani 1 1 d . . . . .
 O11 O 0.86848(16) 0.8045(2) 0.51995(14) 0.0351(8) Uani 1 1 d . . . . .
 O12 O 0.83148(16) 0.6753(2) 0.56026(15) 0.0344(8) Uani 1 1 d . . . . .
 O13 O 0.74485(14) 0.9790(2) 0.66862(13) 0.0255(6) Uani 1 1 d . . . . .
 O14 O 0.61007(13) 1.0161(2) 0.66540(12) 0.0235(6) Uani 1 1 d . . . . .
 O15 O 0.64342(13) 1.1845(2) 0.69666(12) 0.0233(6) Uani 1 1 d . . . . .
 O16 O 0.66936(13) 1.1110(2) 0.60061(12) 0.0234(6) Uani 1 1 d . . . . .
 O17 O 0.55890(13) 1.1633(2) 0.62463(12) 0.0235(6) Uani 1 1 d . . . . .
 O18 O 0.57464(15) 1.1148(2) 0.52026(13) 0.0296(7) Uani 1 1 d . . . . .
 O19 O 0.62006(15) 1.2521(2) 0.54423(13) 0.0291(7) Uani 1 1 d . . . . .
 O20 O 0.71899(15) 1.2799(2) 0.62789(14) 0.0299(7) Uani 1 1 d . . . . .
 O21 O 0.76842(14) 1.1701(2) 0.68212(14) 0.0294(7) Uani 1 1 d . . . . .
 O22 O 0.59026(14) 1.0667(2) 0.77091(13) 0.0274(7) Uani 1 1 d . . . . .
 O23 O 0.69601(14) 1.0513(2) 0.76350(13) 0.0289(7) Uani 1 1 d . . . . .
 O24 O 0.48888(14) 1.0507(2) 0.68435(13) 0.0256(6) Uani 1 1 d . . . . .
 O25 O 0.50332(14) 1.0095(2) 0.59510(13) 0.0255(6) Uani 1 1 d . . . . .
 N1 N 0.87961(19) 0.6054(3) 0.66105(18) 0.0331(9) Uani 1 1 d . . . . .
 N2 N 0.98079(19) 0.7472(3) 0.72647(18) 0.0319(9) Uani 1 1 d . . . . .
 N3 N 0.83092(18) 0.9825(3) 0.54975(16) 0.0292(8) Uani 1 1 d . . . . .
 N4 N 0.61033(17) 0.9398(2) 0.55642(15) 0.0243(7) Uani 1 1 d . . . . .
 N5 N 0.52033(17) 1.2166(3) 0.72893(16) 0.0265(8) Uani 1 1 d . . . . .
 N6 N 0.59574(18) 1.3416(3) 0.64181(16) 0.0279(8) Uani 1 1 d . . . . .
 C1 C 1.0321(3) 0.7172(4) 0.7031(2) 0.0436(13) Uani 1 1 d . . . . .
 H1 H 1.0411 0.7395 0.6675 0.052 Uiso 1 1 calc R . . . .
 C2 C 1.0726(3) 0.6539(5) 0.7300(3) 0.0593(18) Uani 1 1 d . . . . .
 H2 H 1.1096 0.6352 0.7132 0.071 Uiso 1 1 calc R . . . .
 C3 C 1.0597(3) 0.6186(4) 0.7802(3) 0.0554(17) Uani 1 1 d . . . . .
 H3 H 1.0866 0.5742 0.7982 0.066 Uiso 1 1 calc R . . . .
 C4 C 1.0070(3) 0.6489(4) 0.8038(3) 0.0487(15) Uani 1 1 d . . . . .
 H4 H 0.9969 0.6261 0.8391 0.058 Uiso 1 1 calc R . . . .
 C5 C 0.9682(3) 0.7132(4) 0.7760(2) 0.0415(12) Uani 1 1 d . . . . .
 H5 H 0.9316 0.7337 0.7927 0.050 Uiso 1 1 calc R . . . .
 C6 C 0.9167(3) 0.5578(4) 0.6287(3) 0.0455(14) Uani 1 1 d . . . . .
 H6 H 0.9225 0.5803 0.5925 0.055 Uiso 1 1 calc R . . . .
 C7 C 0.9467(3) 0.4781(4) 0.6455(3) 0.0583(18) Uani 1 1 d . . . . .
 H7 H 0.9721 0.4454 0.6212 0.070 Uiso 1 1 calc R . . . .
 C8 C 0.9394(3) 0.4467(4) 0.6980(3) 0.0533(17) Uani 1 1 d . . . . .
 H8 H 0.9605 0.3926 0.7112 0.064 Uiso 1 1 calc R . . . .
 C9 C 0.9015(3) 0.4940(4) 0.7312(3) 0.0505(15) Uani 1 1 d . . . . .
 H9 H 0.8956 0.4732 0.7678 0.061 Uiso 1 1 calc R . . . .
 C10 C 0.8715(3) 0.5729(4) 0.7109(2) 0.0447(13) Uani 1 1 d . . . . .
 H10 H 0.8441 0.6047 0.7338 0.054 Uiso 1 1 calc R . . . .
 C11 C 1.0010(2) 0.9318(3) 0.6129(2) 0.0323(10) Uani 1 1 d . . . . .
 C12 C 1.0634(2) 0.9687(4) 0.5963(2) 0.0421(13) Uani 1 1 d . . . . .
 H12A H 1.0929 0.9174 0.5931 0.063 Uiso 1 1 calc GR . . . .
 H12B H 1.0803 1.0121 0.6246 0.063 Uiso 1 1 calc GR . . . .
 H12C H 1.0574 1.0004 0.5605 0.063 Uiso 1 1 calc GR . . . .
 C13 C 0.7180(2) 0.7138(4) 0.6805(2) 0.0353(11) Uani 1 1 d . . . . .
 C14 C 0.6582(3) 0.6622(4) 0.6894(3) 0.0472(14) Uani 1 1 d . . . . .
 H14A H 0.6256 0.6805 0.6610 0.071 Uiso 1 1 calc GR . . . .
 H14B H 0.6442 0.6768 0.7263 0.071 Uiso 1 1 calc GR . . . .
 H14C H 0.6659 0.5958 0.6868 0.071 Uiso 1 1 calc GR . . . .
 C15 C 0.8753(2) 0.9277(3) 0.7858(2) 0.0317(10) Uani 1 1 d . . . . .
 C16 C 0.8838(3) 0.9583(4) 0.8455(2) 0.0432(13) Uani 1 1 d . . . . .
 H16A H 0.8978 0.9059 0.8688 0.065 Uiso 1 1 calc GR . . . .
 H16B H 0.8437 0.9815 0.8576 0.065 Uiso 1 1 calc GR . . . .
 H16C H 0.9154 1.0074 0.8489 0.065 Uiso 1 1 calc GR . . . .
 C17 C 0.8483(2) 0.7221(4) 0.5196(2) 0.0374(12) Uani 1 1 d . . . . .
 C18 C 0.8432(4) 0.6738(5) 0.4646(3) 0.066(2) Uani 1 1 d . . . . .
 H18A H 0.8611 0.6118 0.4688 0.100 Uiso 1 1 calc GR . . . .
 H18B H 0.8663 0.7088 0.4378 0.100 Uiso 1 1 calc GR . . . .
 H18C H 0.7989 0.6694 0.4514 0.100 Uiso 1 1 calc GR . . . .
 C19 C 0.8464(3) 1.0699(4) 0.5622(2) 0.0413(12) Uani 1 1 d . . . . .
 H19 H 0.8801 1.0810 0.5891 0.050 Uiso 1 1 calc R . . . .
 C20 C 0.8159(3) 1.1439(4) 0.5378(2) 0.0453(14) Uani 1 1 d . . . . .
 H20 H 0.8284 1.2049 0.5476 0.054 Uiso 1 1 calc R . . . .
 C21 C 0.7669(3) 1.1289(4) 0.4988(3) 0.0487(14) Uani 1 1 d . . . . .
 H21 H 0.7450 1.1790 0.4812 0.058 Uiso 1 1 calc R . . . .
 C22 C 0.7506(3) 1.0400(5) 0.4862(3) 0.0592(18) Uani 1 1 d . . . . .
 H22 H 0.7169 1.0277 0.4595 0.071 Uiso 1 1 calc R . . . .
 C23 C 0.7831(3) 0.9677(4) 0.5123(2) 0.0461(14) Uani 1 1 d . . . . .
 H23 H 0.7712 0.9061 0.5033 0.055 Uiso 1 1 calc R . . . .
 C24 C 0.6530(2) 0.8788(3) 0.5765(2) 0.0339(11) Uani 1 1 d . . . . .
 H24 H 0.6789 0.8951 0.6085 0.041 Uiso 1 1 calc R . . . .
 C25 C 0.6614(2) 0.7929(3) 0.5528(2) 0.0367(11) Uani 1 1 d . . . . .
 H25 H 0.6927 0.7519 0.5681 0.044 Uiso 1 1 calc R . . . .
 C26 C 0.6239(2) 0.7683(3) 0.5071(2) 0.0332(10) Uani 1 1 d . . . . .
 H26 H 0.6281 0.7095 0.4905 0.040 Uiso 1 1 calc R . . . .
 C27 C 0.5799(2) 0.8303(3) 0.4857(2) 0.0337(11) Uani 1 1 d . . . . .
 H27 H 0.5533 0.8150 0.4540 0.040 Uiso 1 1 calc R . . . .
 C28 C 0.5750(2) 0.9153(3) 0.51106(19) 0.0304(10) Uani 1 1 d . . . . .
 H28 H 0.5452 0.9583 0.4955 0.037 Uiso 1 1 calc R . . . .
 C29 C 0.5921(2) 1.1966(3) 0.5108(2) 0.0330(10) Uani 1 1 d . . . . .
 C30 C 0.5778(3) 1.2324(4) 0.4528(2) 0.0528(16) Uani 1 1 d . . . . .
 H30A H 0.6127 1.2709 0.4419 0.079 Uiso 1 1 calc GR . . . .
 H30B H 0.5391 1.2692 0.4517 0.079 Uiso 1 1 calc GR . . . .
 H30C H 0.5721 1.1803 0.4271 0.079 Uiso 1 1 calc GR . . . .
 C31 C 0.7655(2) 1.2459(3) 0.6553(2) 0.0307(10) Uani 1 1 d . . . . .
 C32 C 0.8246(2) 1.3034(4) 0.6592(3) 0.0454(14) Uani 1 1 d . . . . .
 H32A H 0.8604 1.2648 0.6721 0.068 Uiso 1 1 calc GR . . . .
 H32B H 0.8198 1.3540 0.6855 0.068 Uiso 1 1 calc GR . . . .
 H32C H 0.8320 1.3287 0.6225 0.068 Uiso 1 1 calc GR . . . .
 C33 C 0.6465(2) 1.0491(3) 0.7899(2) 0.0309(10) Uani 1 1 d . . . . .
 C34 C 0.6548(2) 1.0235(4) 0.8503(2) 0.0393(12) Uani 1 1 d . . . . .
 H34A H 0.6980 1.0023 0.8589 0.059 Uiso 1 1 calc GR . . . .
 H34B H 0.6253 0.9741 0.8582 0.059 Uiso 1 1 calc GR . . . .
 H34C H 0.6465 1.0776 0.8731 0.059 Uiso 1 1 calc GR . . . .
 C35 C 0.4708(2) 1.0189(3) 0.6369(2) 0.0270(9) Uani 1 1 d . . . . .
 C36 C 0.4023(2) 0.9909(4) 0.6293(2) 0.0360(11) Uani 1 1 d . . . . .
 H36A H 0.3756 1.0442 0.6362 0.054 Uiso 1 1 calc GR . . . .
 H36B H 0.3938 0.9416 0.6555 0.054 Uiso 1 1 calc GR . . . .
 H36C H 0.3931 0.9689 0.5913 0.054 Uiso 1 1 calc GR . . . .
 C37 C 0.4713(2) 1.2531(3) 0.6988(2) 0.0288(10) Uani 1 1 d . . . . .
 H37 H 0.4625 1.2328 0.6617 0.035 Uiso 1 1 calc R . . . .
 C38 C 0.4334(2) 1.3195(3) 0.7204(2) 0.0343(11) Uani 1 1 d . . . . .
 H38 H 0.3992 1.3446 0.6982 0.041 Uiso 1 1 calc R . . . .
 C39 C 0.4451(2) 1.3491(3) 0.7739(2) 0.0372(11) Uani 1 1 d . . . . .
 H39 H 0.4197 1.3951 0.7892 0.045 Uiso 1 1 calc R . . . .
 C40 C 0.4951(3) 1.3101(4) 0.8050(2) 0.0378(11) Uani 1 1 d . . . . .
 H40 H 0.5037 1.3281 0.8426 0.045 Uiso 1 1 calc R . . . .
 C41 C 0.5322(2) 1.2456(3) 0.7816(2) 0.0302(10) Uani 1 1 d . . . . .
 H41 H 0.5672 1.2208 0.8029 0.036 Uiso 1 1 calc R . . . .
 C42 C 0.5502(2) 1.3805(4) 0.6082(2) 0.0365(11) Uani 1 1 d . . . . .
 H42 H 0.5390 1.3523 0.5735 0.044 Uiso 1 1 calc R . . . .
 C43 C 0.5196(3) 1.4594(4) 0.6223(3) 0.0438(13) Uani 1 1 d . . . . .
 H43 H 0.4889 1.4863 0.5970 0.053 Uiso 1 1 calc R . . . .
 C44 C 0.5334(3) 1.4990(4) 0.6729(3) 0.0428(13) Uani 1 1 d . . . . .
 H44 H 0.5116 1.5525 0.6838 0.051 Uiso 1 1 calc R . . . .
 C45 C 0.5797(3) 1.4598(3) 0.7081(2) 0.0380(12) Uani 1 1 d . . . . .
 H45 H 0.5906 1.4862 0.7435 0.046 Uiso 1 1 calc R . . . .
 C46 C 0.6102(2) 1.3809(3) 0.6909(2) 0.0327(10) Uani 1 1 d . . . . .
 H46 H 0.6423 1.3542 0.7149 0.039 Uiso 1 1 calc R . . . .
 Cl1 Cl 0.68808(8) 0.74740(16) 0.88627(7) 0.0696(5) Uani 1 1 d D U . . .
 C47 C 0.7374(3) 0.7818(4) 0.8334(2) 0.0480(14) Uani 1 1 d D U . . .
 H47A H 0.7107 0.8059 0.8016 0.058 Uiso 1 1 calc R U . . .
 H47B H 0.7646 0.8328 0.8477 0.058 Uiso 1 1 calc R U . . .
 C48 C 0.7774(3) 0.7077(5) 0.8135(3) 0.0617(17) Uani 1 1 d D U . . .
 H48A H 0.8030 0.7346 0.7847 0.074 Uiso 0.703(5) 1 calc R U P A 1
 H48B H 0.7493 0.6613 0.7947 0.074 Uiso 0.703(5) 1 calc R U P A 1
 H48C H 0.8207 0.7195 0.8293 0.074 Uiso 0.297(5) 1 calc R U P A 2
 H48D H 0.7783 0.7152 0.7728 0.074 Uiso 0.297(5) 1 calc R U P A 2
 Cl3 Cl 0.82826(12) 0.64922(17) 0.86009(9) 0.0584(9) Uani 0.703(5) 1 d D U P A 1
 Cl2 Cl 0.7623(6) 0.6010(6) 0.8249(6) 0.142(5) Uani 0.297(5) 1 d D U P A 2
 Cl4 Cl 0.64042(13) 1.50918(13) 0.49292(9) 0.0884(7) Uani 1 1 d D U . . .
 Cl5 Cl 0.78842(15) 1.42303(18) 0.50440(17) 0.1414(14) Uani 1 1 d D U . . .
 C49 C 0.6826(3) 1.4674(4) 0.5525(3) 0.0556(15) Uani 1 1 d D U . . .
 H49A H 0.6647 1.4953 0.5855 0.067 Uiso 1 1 calc R . . . .
 H49B H 0.6760 1.4000 0.5546 0.067 Uiso 1 1 calc R . . . .
 C50 C 0.7496(4) 1.4852(5) 0.5555(4) 0.081(2) Uani 1 1 d D U . . .
 H50A H 0.7678 1.4677 0.5928 0.097 Uiso 1 1 calc R . . . .
 H50B H 0.7568 1.5520 0.5505 0.097 Uiso 1 1 calc R . . . .
 Cl12 Cl 0.9025(2) 1.3013(3) 0.43840(17) 0.0973(17) Uani 0.562(5) 1 d D U P B 2
 Cl13 Cl 0.9786(3) 1.2540(4) 0.5701(3) 0.0810(19) Uani 0.562(5) 1 d D U P B 2
 C57 C 0.9806(7) 1.2756(11) 0.4602(5) 0.079(5) Uani 0.562(5) 1 d D U P B 2
 H57A H 1.0018 1.2483 0.4288 0.095 Uiso 0.562(5) 1 calc R . P B 2
 H57B H 1.0028 1.3336 0.4708 0.095 Uiso 0.562(5) 1 calc R . P B 2
 C58 C 0.9866(6) 1.2076(7) 0.5104(4) 0.062(3) Uani 0.562(5) 1 d D U P B 2
 H58A H 1.0284 1.1776 0.5111 0.074 Uiso 0.562(5) 1 calc R . P B 2
 H58B H 0.9544 1.1588 0.5044 0.074 Uiso 0.562(5) 1 calc R . P B 2
 Cl14 Cl 0.9894(16) 1.5785(19) 0.5101(13) 0.084(6) Uani 0.096(4) 1 d D U P C -3
 Cl15 Cl 0.9828(13) 1.2844(18) 0.4766(8) 0.059(5) Uani 0.096(4) 1 d D U P C -3
 C59 C 0.998(5) 1.459(2) 0.520(2) 0.072(5) Uani 0.096(4) 1 d D U P C -3
 H59A H 1.0436 1.4439 0.5224 0.086 Uiso 0.096(4) 1 calc R . P C -3
 H59B H 0.9814 1.4424 0.5562 0.086 Uiso 0.096(4) 1 calc R . P C -3
 C60 C 0.964(4) 1.401(2) 0.473(3) 0.068(5) Uani 0.096(4) 1 d D U P C -3
 H60A H 0.9749 1.4260 0.4365 0.082 Uiso 0.096(4) 1 calc R . P C -3
 H60B H 0.9177 1.4085 0.4750 0.082 Uiso 0.096(4) 1 calc R . P C -3
 Cl10 Cl 0.9574(4) 1.2697(7) 0.5713(3) 0.0542(19) Uani 0.342(6) 1 d D U P D -1
 Cl11 Cl 1.0054(3) 1.4585(4) 0.4987(3) 0.0603(17) Uani 0.342(6) 1 d D U P D -1
 C55 C 0.9572(10) 1.3675(10) 0.4746(7) 0.064(3) Uani 0.342(6) 1 d D U P D -1
 H55A H 0.9135 1.3795 0.4842 0.077 Uiso 0.342(6) 1 calc R . P D -1
 H55B H 0.9574 1.3638 0.4337 0.077 Uiso 0.342(6) 1 calc R . P D -1
 C56 C 0.9803(12) 1.2724(10) 0.5009(7) 0.066(4) Uani 0.342(6) 1 d D U P D -1
 H56A H 1.0265 1.2670 0.5002 0.080 Uiso 0.342(6) 1 calc R . P D -1
 H56B H 0.9607 1.2204 0.4795 0.080 Uiso 0.342(6) 1 calc R . P D -1
 Cl6 Cl 0.83248(17) 1.2214(3) 0.88017(15) 0.0635(11) Uani 0.472(3) 1 d D U P E 4
 Cl7 Cl 0.7373(2) 1.3774(3) 0.8141(3) 0.0937(19) Uani 0.472(3) 1 d D U P E 4
 C51 C 0.7886(6) 1.2033(9) 0.8167(5) 0.058(3) Uani 0.472(3) 1 d D U P E 4
 H51A H 0.8145 1.2212 0.7858 0.070 Uiso 0.472(3) 1 calc R . P E 4
 H51B H 0.7788 1.1369 0.8127 0.070 Uiso 0.472(3) 1 calc R . P E 4
 C52 C 0.7270(6) 1.2587(8) 0.8125(8) 0.063(5) Uani 0.472(3) 1 d D U P E 4
 H52A H 0.7014 1.2406 0.8435 0.076 Uiso 0.472(3) 1 calc R . P E 4
 H52B H 0.7030 1.2419 0.7775 0.076 Uiso 0.472(3) 1 calc R . P E 4
 Cl8 Cl 0.69209(12) 1.2706(2) 0.85824(12) 0.0461(8) Uani 0.528(3) 1 d D U P E 5
 Cl9 Cl 0.75114(15) 1.4373(2) 0.77973(16) 0.0611(10) Uani 0.528(3) 1 d D U P E 5
 C53 C 0.7494(6) 1.2534(7) 0.8089(7) 0.045(3) Uani 0.528(3) 1 d D U P E 5
 H53A H 0.7751 1.1984 0.8190 0.054 Uiso 0.528(3) 1 calc R . P E 5
 H53B H 0.7284 1.2431 0.7716 0.054 Uiso 0.528(3) 1 calc R . P E 5
 C54 C 0.7922(5) 1.3393(8) 0.8076(6) 0.059(3) Uani 0.528(3) 1 d D U P E 5
 H54A H 0.8282 1.3257 0.7850 0.071 Uiso 0.528(3) 1 calc R . P E 5
 H54B H 0.8091 1.3534 0.8459 0.071 Uiso 0.528(3) 1 calc R . P E 5

_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.
;

_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 Co1 2.8018(9) . ?
 Ru1 Co2 2.8007(8) . ?
 Ru1 Co3 2.9198(8) . ?
 Ru1 O2 1.970(3) . ?
 Ru1 O3 1.971(3) . ?
 Ru1 O4 1.977(3) . ?
 Ru1 O8 2.121(3) . ?
 Ru1 O9 2.096(3) . ?
 Ru1 O13 1.807(3) . ?
 Ru2 Co4 2.7891(8) . ?
 Ru2 Co5 2.9472(8) . ?
 Ru2 Co6 2.8027(9) . ?
 Ru2 O13 1.808(3) . ?
 Ru2 O14 1.981(3) . ?
 Ru2 O15 1.968(3) . ?
 Ru2 O16 1.962(3) . ?
 Ru2 O21 2.100(3) . ?
 Ru2 O23 2.102(3) . ?
 Co1 Co2 2.8392(9) . ?
 Co1 Co3 2.7184(10) . ?
 Co1 O1 1.862(3) . ?
 Co1 O3 1.884(3) . ?
 Co1 O4 1.895(3) . ?
 Co1 O5 1.955(3) . ?
 Co1 O10 1.963(3) . ?
 Co1 N2 1.960(4) . ?
 Co2 Co3 2.7139(10) . ?
 Co2 O1 1.870(3) . ?
 Co2 O2 1.886(3) . ?
 Co2 O4 1.889(3) . ?
 Co2 O7 1.951(3) . ?
 Co2 O12 1.922(4) . ?
 Co2 N1 1.956(4) . ?
 Co3 O1 1.868(3) . ?
 Co3 O2 1.874(3) . ?
 Co3 O3 1.880(3) . ?
 Co3 O6 1.944(3) . ?
 Co3 O11 1.948(3) . ?
 Co3 N3 1.959(4) . ?
 Co4 Co5 2.7160(9) . ?
 Co4 Co6 2.8445(9) . ?
 Co4 O15 1.891(3) . ?
 Co4 O16 1.892(3) . ?
 Co4 O17 1.857(3) . ?
 Co4 O19 1.927(3) . ?
 Co4 O20 1.955(3) . ?
 Co4 N6 1.960(4) . ?
 Co5 Co6 2.7250(10) . ?
 Co5 O14 1.884(3) . ?
 Co5 O16 1.891(3) . ?
 Co5 O17 1.866(3) . ?
 Co5 O18 1.944(3) . ?
 Co5 O25 1.948(3) . ?
 Co5 N4 1.968(4) . ?
 Co6 O14 1.893(3) . ?
 Co6 O15 1.889(3) . ?
 Co6 O17 1.863(3) . ?
 Co6 O22 1.965(3) . ?
 Co6 O24 1.939(3) . ?
 Co6 N5 1.961(4) . ?
 O5 C11 1.279(6) . ?
 O6 C11 1.264(6) . ?
 O7 C13 1.263(6) . ?
 O8 C13 1.273(6) . ?
 O9 C15 1.277(6) . ?
 O10 C15 1.267(6) . ?
 O11 C17 1.270(6) . ?
 O12 C17 1.264(7) . ?
 O18 C29 1.270(6) . ?
 O19 C29 1.263(6) . ?
 O20 C31 1.257(6) . ?
 O21 C31 1.275(6) . ?
 O22 C33 1.281(5) . ?
 O23 C33 1.268(6) . ?
 O24 C35 1.272(6) . ?
 O25 C35 1.268(6) . ?
 N1 C6 1.338(7) . ?
 N1 C10 1.315(7) . ?
 N2 C1 1.335(7) . ?
 N2 C5 1.336(7) . ?
 N3 C19 1.339(7) . ?
 N3 C23 1.335(7) . ?
 N4 C24 1.337(6) . ?
 N4 C28 1.336(6) . ?
 N5 C37 1.342(6) . ?
 N5 C41 1.347(6) . ?
 N6 C42 1.347(6) . ?
 N6 C46 1.334(6) . ?
 C1 H1 0.9500 . ?
 C1 C2 1.392(8) . ?
 C2 H2 0.9500 . ?
 C2 C3 1.359(10) . ?
 C3 H3 0.9500 . ?
 C3 C4 1.363(9) . ?
 C4 H4 0.9500 . ?
 C4 C5 1.391(7) . ?
 C5 H5 0.9500 . ?
 C6 H6 0.9500 . ?
 C6 C7 1.369(8) . ?
 C7 H7 0.9500 . ?
 C7 C8 1.366(10) . ?
 C8 H8 0.9500 . ?
 C8 C9 1.359(9) . ?
 C9 H9 0.9500 . ?
 C9 C10 1.383(8) . ?
 C10 H10 0.9500 . ?
 C11 C12 1.511(7) . ?
 C12 H12A 0.9800 . ?
 C12 H12B 0.9800 . ?
 C12 H12C 0.9800 . ?
 C13 C14 1.504(7) . ?
 C14 H14A 0.9800 . ?
 C14 H14B 0.9800 . ?
 C14 H14C 0.9800 . ?
 C15 C16 1.508(7) . ?
 C16 H16A 0.9800 . ?
 C16 H16B 0.9800 . ?
 C16 H16C 0.9800 . ?
 C17 C18 1.499(8) . ?
 C18 H18A 0.9800 . ?
 C18 H18B 0.9800 . ?
 C18 H18C 0.9800 . ?
 C19 H19 0.9500 . ?
 C19 C20 1.368(7) . ?
 C20 H20 0.9500 . ?
 C20 C21 1.378(8) . ?
 C21 H21 0.9500 . ?
 C21 C22 1.364(9) . ?
 C22 H22 0.9500 . ?
 C22 C23 1.387(8) . ?
 C23 H23 0.9500 . ?
 C24 H24 0.9500 . ?
 C24 C25 1.387(7) . ?
 C25 H25 0.9500 . ?
 C25 C26 1.367(7) . ?
 C26 H26 0.9500 . ?
 C26 C27 1.375(7) . ?
 C27 H27 0.9500 . ?
 C27 C28 1.384(7) . ?
 C28 H28 0.9500 . ?
 C29 C30 1.506(7) . ?
 C30 H30A 0.9800 . ?
 C30 H30B 0.9800 . ?
 C30 H30C 0.9800 . ?
 C31 C32 1.508(6) . ?
 C32 H32A 0.9800 . ?
 C32 H32B 0.9800 . ?
 C32 H32C 0.9800 . ?
 C33 C34 1.503(7) . ?
 C34 H34A 0.9800 . ?
 C34 H34B 0.9800 . ?
 C34 H34C 0.9800 . ?
 C35 C36 1.514(6) . ?
 C36 H36A 0.9800 . ?
 C36 H36B 0.9800 . ?
 C36 H36C 0.9800 . ?
 C37 H37 0.9500 . ?
 C37 C38 1.380(6) . ?
 C38 H38 0.9500 . ?
 C38 C39 1.368(7) . ?
 C39 H39 0.9500 . ?
 C39 C40 1.384(8) . ?
 C40 H40 0.9500 . ?
 C40 C41 1.370(7) . ?
 C41 H41 0.9500 . ?
 C42 H42 0.9500 . ?
 C42 C43 1.371(7) . ?
 C43 H43 0.9500 . ?
 C43 C44 1.365(8) . ?
 C44 H44 0.9500 . ?
 C44 C45 1.383(8) . ?
 C45 H45 0.9500 . ?
 C45 C46 1.393(7) . ?
 C46 H46 0.9500 . ?
 Cl1 C47 1.776(5) . ?
 C47 H47A 0.9900 . ?
 C47 H47B 0.9900 . ?
 C47 C48 1.472(8) . ?
 C48 H48A 0.9900 . ?
 C48 H48B 0.9900 . ?
 C48 H48C 0.9900 . ?
 C48 H48D 0.9900 . ?
 C48 Cl3 1.733(7) . ?
 C48 Cl2 1.609(10) . ?
 Cl4 C49 1.754(7) . ?
 Cl5 C50 1.776(8) . ?
 C49 H49A 0.9900 . ?
 C49 H49B 0.9900 . ?
 C49 C50 1.449(9) . ?
 C50 H50A 0.9900 . ?
 C50 H50B 0.9900 . ?
 Cl12 C57 1.754(12) . ?
 Cl13 C58 1.609(10) . ?
 C57 H57A 0.9900 . ?
 C57 H57B 0.9900 . ?
 C57 C58 1.561(11) . ?
 C58 H58A 0.9900 . ?
 C58 H58B 0.9900 . ?
 Cl14 C59 1.754(14) . ?
 Cl15 C60 1.747(14) . ?
 C59 H59A 0.9900 . ?
 C59 H59B 0.9900 . ?
 C59 C60 1.567(14) . ?
 C60 H60A 0.9900 . ?
 C60 H60B 0.9900 . ?
 Cl10 C56 1.797(16) . ?
 Cl11 C55 1.748(13) . ?
 C55 H55A 0.9900 . ?
 C55 H55B 0.9900 . ?
 C55 C56 1.584(13) . ?
 C56 H56A 0.9900 . ?
 C56 H56B 0.9900 . ?
 Cl6 C51 1.762(10) . ?
 Cl7 C52 1.735(12) . ?
 C51 H51A 0.9900 . ?
 C51 H51B 0.9900 . ?
 C51 C52 1.537(11) . ?
 C52 H52A 0.9900 . ?
 C52 H52B 0.9900 . ?
 Cl8 C53 1.779(12) . ?
 Cl9 C54 1.778(11) . ?
 C53 H53A 0.9900 . ?
 C53 H53B 0.9900 . ?
 C53 C54 1.544(13) . ?
 C54 H54A 0.9900 . ?
 C54 H54B 0.9900 . ?

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
 Co1 Ru1 Co3 56.69(2) . . ?
 Co2 Ru1 Co1 60.898(19) . . ?
 Co2 Ru1 Co3 56.60(2) . . ?
 O2 Ru1 Co1 84.47(9) . . ?
 O2 Ru1 Co2 42.26(9) . . ?
 O2 Ru1 Co3 39.37(9) . . ?
 O2 Ru1 O3 78.89(12) . . ?
 O2 Ru1 O4 83.92(13) . . ?
 O2 Ru1 O8 89.81(13) . . ?
 O2 Ru1 O9 165.59(12) . . ?
 O3 Ru1 Co1 42.17(9) . . ?
 O3 Ru1 Co2 84.43(9) . . ?
 O3 Ru1 Co3 39.53(9) . . ?
 O3 Ru1 O4 83.95(12) . . ?
 O3 Ru1 O8 164.68(12) . . ?
 O3 Ru1 O9 92.86(12) . . ?
 O4 Ru1 Co1 42.50(9) . . ?
 O4 Ru1 Co2 42.36(9) . . ?
 O4 Ru1 Co3 81.47(9) . . ?
 O4 Ru1 O8 84.60(13) . . ?
 O4 Ru1 O9 83.47(13) . . ?
 O8 Ru1 Co1 127.09(9) . . ?
 O8 Ru1 Co2 80.26(9) . . ?
 O8 Ru1 Co3 128.25(9) . . ?
 O9 Ru1 Co1 81.52(9) . . ?
 O9 Ru1 Co2 125.81(9) . . ?
 O9 Ru1 Co3 131.14(9) . . ?
 O9 Ru1 O8 95.92(13) . . ?
 O13 Ru1 Co1 140.62(10) . . ?
 O13 Ru1 Co2 141.20(10) . . ?
 O13 Ru1 Co3 103.84(10) . . ?
 O13 Ru1 O2 100.33(13) . . ?
 O13 Ru1 O3 99.95(13) . . ?
 O13 Ru1 O4 174.68(14) . . ?
 O13 Ru1 O8 92.17(13) . . ?
 O13 Ru1 O9 92.67(13) . . ?
 Co4 Ru2 Co5 56.44(2) . . ?
 Co4 Ru2 Co6 61.15(2) . . ?
 Co6 Ru2 Co5 56.51(2) . . ?
 O13 Ru2 Co4 143.13(10) . . ?
 O13 Ru2 Co5 106.12(10) . . ?
 O13 Ru2 Co6 140.83(10) . . ?
 O13 Ru2 O14 100.62(13) . . ?
 O13 Ru2 O15 172.57(13) . . ?
 O13 Ru2 O16 102.11(13) . . ?
 O13 Ru2 O21 92.57(13) . . ?
 O13 Ru2 O23 90.36(13) . . ?
 O14 Ru2 Co4 84.39(9) . . ?
 O14 Ru2 Co5 39.09(9) . . ?
 O14 Ru2 Co6 42.42(9) . . ?
 O14 Ru2 O21 164.89(13) . . ?
 O14 Ru2 O23 92.23(12) . . ?
 O15 Ru2 Co4 42.63(9) . . ?
 O15 Ru2 Co5 81.14(9) . . ?
 O15 Ru2 Co6 42.30(9) . . ?
 O15 Ru2 O14 83.94(12) . . ?
 O15 Ru2 O21 83.75(12) . . ?
 O15 Ru2 O23 83.55(12) . . ?
 O16 Ru2 Co4 42.66(9) . . ?
 O16 Ru2 Co5 39.22(8) . . ?
 O16 Ru2 Co6 84.74(9) . . ?
 O16 Ru2 O14 78.27(12) . . ?
 O16 Ru2 O15 84.50(12) . . ?
 O16 Ru2 O21 91.86(13) . . ?
 O16 Ru2 O23 165.46(12) . . ?
 O21 Ru2 Co4 80.62(9) . . ?
 O21 Ru2 Co5 129.72(9) . . ?
 O21 Ru2 Co6 126.04(9) . . ?
 O21 Ru2 O23 95.05(13) . . ?
 O23 Ru2 Co4 126.18(9) . . ?
 O23 Ru2 Co5 130.04(9) . . ?
 O23 Ru2 Co6 80.84(9) . . ?
 Ru1 Co1 Co2 59.53(2) . . ?
 Co3 Co1 Ru1 63.85(2) . . ?
 Co3 Co1 Co2 58.41(2) . . ?
 O1 Co1 Ru1 88.42(9) . . ?
 O1 Co1 Co2 40.55(10) . . ?
 O1 Co1 Co3 43.31(10) . . ?
 O1 Co1 O3 86.51(13) . . ?
 O1 Co1 O4 81.79(14) . . ?
 O1 Co1 O5 89.80(14) . . ?
 O1 Co1 O10 171.13(13) . . ?
 O1 Co1 N2 94.90(15) . . ?
 O3 Co1 Ru1 44.61(9) . . ?
 O3 Co1 Co2 84.88(9) . . ?
 O3 Co1 Co3 43.69(9) . . ?
 O3 Co1 O4 88.66(13) . . ?
 O3 Co1 O5 87.57(13) . . ?
 O3 Co1 O10 89.64(13) . . ?
 O3 Co1 N2 177.97(15) . . ?
 O4 Co1 Ru1 44.83(9) . . ?
 O4 Co1 Co2 41.31(10) . . ?
 O4 Co1 Co3 88.57(10) . . ?
 O4 Co1 O5 170.98(14) . . ?
 O4 Co1 O10 90.14(14) . . ?
 O4 Co1 N2 92.97(15) . . ?
 O5 Co1 Ru1 132.17(10) . . ?
 O5 Co1 Co2 130.06(10) . . ?
 O5 Co1 Co3 83.04(10) . . ?
 O5 Co1 O10 98.03(14) . . ?
 O5 Co1 N2 90.98(16) . . ?
 O10 Co1 Ru1 83.24(9) . . ?
 O10 Co1 Co2 131.12(10) . . ?
 O10 Co1 Co3 133.33(10) . . ?
 N2 Co1 Ru1 136.79(13) . . ?
 N2 Co1 Co2 97.13(12) . . ?
 N2 Co1 Co3 137.49(13) . . ?
 N2 Co1 O10 89.16(16) . . ?
 Ru1 Co2 Co1 59.57(2) . . ?
 Co3 Co2 Ru1 63.92(2) . . ?
 Co3 Co2 Co1 58.57(2) . . ?
 O1 Co2 Ru1 88.30(10) . . ?
 O1 Co2 Co1 40.34(10) . . ?
 O1 Co2 Co3 43.42(9) . . ?
 O1 Co2 O2 86.51(13) . . ?
 O1 Co2 O4 81.73(13) . . ?
 O1 Co2 O7 173.01(14) . . ?
 O1 Co2 O12 91.67(15) . . ?
 O1 Co2 N1 93.96(15) . . ?
 O2 Co2 Ru1 44.61(9) . . ?
 O2 Co2 Co1 84.90(9) . . ?
 O2 Co2 Co3 43.63(9) . . ?
 O2 Co2 O4 88.69(13) . . ?
 O2 Co2 O7 89.39(13) . . ?
 O2 Co2 O12 87.00(14) . . ?
 O2 Co2 N1 178.19(16) . . ?
 O4 Co2 Ru1 44.84(9) . . ?
 O4 Co2 Co1 41.46(9) . . ?
 O4 Co2 Co3 88.82(10) . . ?
 O4 Co2 O7 92.53(14) . . ?
 O4 Co2 O12 172.33(15) . . ?
 O4 Co2 N1 93.10(16) . . ?
 O7 Co2 Ru1 84.82(10) . . ?
 O7 Co2 Co1 133.61(10) . . ?
 O7 Co2 Co3 132.98(10) . . ?
 O7 Co2 N1 90.31(16) . . ?
 O12 Co2 Ru1 131.54(11) . . ?
 O12 Co2 Co1 131.66(11) . . ?
 O12 Co2 Co3 83.68(11) . . ?
 O12 Co2 O7 93.77(15) . . ?
 O12 Co2 N1 91.24(16) . . ?
 N1 Co2 Ru1 137.12(13) . . ?
 N1 Co2 Co1 96.59(12) . . ?
 N1 Co2 Co3 136.57(13) . . ?
 Co1 Co3 Ru1 59.47(2) . . ?
 Co2 Co3 Ru1 59.49(2) . . ?
 Co2 Co3 Co1 63.02(2) . . ?
 O1 Co3 Ru1 84.80(10) . . ?
 O1 Co3 Co1 43.11(10) . . ?
 O1 Co3 Co2 43.46(10) . . ?
 O1 Co3 O2 86.89(13) . . ?
 O1 Co3 O3 86.44(13) . . ?
 O1 Co3 O6 88.35(14) . . ?
 O1 Co3 O11 88.06(14) . . ?
 O1 Co3 N3 178.82(15) . . ?
 O2 Co3 Ru1 41.81(9) . . ?
 O2 Co3 Co1 88.68(10) . . ?
 O2 Co3 Co2 43.98(9) . . ?
 O2 Co3 O3 83.67(13) . . ?
 O2 Co3 O6 172.69(14) . . ?
 O2 Co3 O11 89.92(14) . . ?
 O2 Co3 N3 91.93(15) . . ?
 O3 Co3 Ru1 41.87(9) . . ?
 O3 Co3 Co1 43.82(9) . . ?
 O3 Co3 Co2 88.64(10) . . ?
 O3 Co3 O6 90.51(14) . . ?
 O3 Co3 O11 171.76(15) . . ?
 O3 Co3 N3 93.38(15) . . ?
 O6 Co3 Ru1 132.14(10) . . ?
 O6 Co3 Co1 84.06(10) . . ?
 O6 Co3 Co2 131.76(10) . . ?
 O6 Co3 O11 95.46(15) . . ?
 O6 Co3 N3 92.81(16) . . ?
 O11 Co3 Ru1 131.43(11) . . ?
 O11 Co3 Co1 131.15(11) . . ?
 O11 Co3 Co2 83.15(11) . . ?
 O11 Co3 N3 92.00(16) . . ?
 N3 Co3 Ru1 94.29(12) . . ?
 N3 Co3 Co1 136.85(12) . . ?
 N3 Co3 Co2 135.38(12) . . ?
 Ru2 Co4 Co6 59.66(2) . . ?
 Co5 Co4 Ru2 64.72(2) . . ?
 Co5 Co4 Co6 58.63(2) . . ?
 O15 Co4 Ru2 44.84(9) . . ?
 O15 Co4 Co5 89.00(9) . . ?
 O15 Co4 Co6 41.17(9) . . ?
 O15 Co4 O16 88.64(13) . . ?
 O15 Co4 O19 172.65(13) . . ?
 O15 Co4 O20 91.63(13) . . ?
 O15 Co4 N6 92.96(15) . . ?
 O16 Co4 Ru2 44.66(9) . . ?
 O16 Co4 Co5 44.10(9) . . ?
 O16 Co4 Co6 84.81(9) . . ?
 O16 Co4 O19 87.38(13) . . ?
 O16 Co4 O20 90.45(13) . . ?
 O16 Co4 N6 177.09(15) . . ?
 O17 Co4 Ru2 88.54(9) . . ?
 O17 Co4 Co5 43.29(9) . . ?
 O17 Co4 Co6 40.20(9) . . ?
 O17 Co4 O15 81.28(13) . . ?
 O17 Co4 O16 86.72(13) . . ?
 O17 Co4 O19 92.32(14) . . ?
 O17 Co4 O20 172.42(14) . . ?
 O17 Co4 N6 91.12(14) . . ?
 O19 Co4 Ru2 131.92(10) . . ?
 O19 Co4 Co5 83.84(10) . . ?
 O19 Co4 Co6 132.16(10) . . ?
 O19 Co4 O20 94.57(14) . . ?
 O19 Co4 N6 90.77(15) . . ?
 O20 Co4 Ru2 84.51(10) . . ?
 O20 Co4 Co5 134.52(10) . . ?
 O20 Co4 Co6 132.53(10) . . ?
 O20 Co4 N6 91.94(15) . . ?
 N6 Co4 Ru2 137.30(12) . . ?
 N6 Co4 Co5 133.45(11) . . ?
 N6 Co4 Co6 94.79(11) . . ?
 Co4 Co5 Ru2 58.840(19) . . ?
 Co4 Co5 Co6 63.04(2) . . ?
 Co6 Co5 Ru2 59.07(2) . . ?
 O14 Co5 Ru2 41.54(9) . . ?
 O14 Co5 Co4 88.31(9) . . ?
 O14 Co5 Co6 43.94(9) . . ?
 O14 Co5 O16 82.51(13) . . ?
 O14 Co5 O18 171.01(13) . . ?
 O14 Co5 O25 91.75(13) . . ?
 O14 Co5 N4 95.63(14) . . ?
 O16 Co5 Ru2 41.01(9) . . ?
 O16 Co5 Co4 44.14(9) . . ?
 O16 Co5 Co6 88.32(9) . . ?
 O16 Co5 O18 89.87(13) . . ?
 O16 Co5 O25 170.88(13) . . ?
 O16 Co5 N4 99.81(14) . . ?
 O17 Co5 Ru2 83.71(9) . . ?
 O17 Co5 Co4 43.02(9) . . ?
 O17 Co5 Co6 43.01(9) . . ?
 O17 Co5 O14 86.32(13) . . ?
 O17 Co5 O16 86.50(13) . . ?
 O17 Co5 O18 88.48(13) . . ?
 O17 Co5 O25 86.06(13) . . ?
 O17 Co5 N4 173.57(14) . . ?
 O18 Co5 Ru2 130.51(10) . . ?
 O18 Co5 Co4 82.89(10) . . ?
 O18 Co5 Co6 131.47(10) . . ?
 O18 Co5 O25 95.19(13) . . ?
 O18 Co5 N4 90.33(14) . . ?
 O25 Co5 Ru2 132.60(9) . . ?
 O25 Co5 Co4 128.99(9) . . ?
 O25 Co5 Co6 82.64(9) . . ?
 O25 Co5 N4 87.76(14) . . ?
 N4 Co5 Ru2 101.81(11) . . ?
 N4 Co5 Co4 142.99(11) . . ?
 N4 Co5 Co6 137.65(11) . . ?
 Ru2 Co6 Co4 59.19(2) . . ?
 Co5 Co6 Ru2 64.422(19) . . ?
 Co5 Co6 Co4 58.33(2) . . ?
 O14 Co6 Ru2 44.91(9) . . ?
 O14 Co6 Co4 84.40(9) . . ?
 O14 Co6 Co5 43.68(9) . . ?
 O14 Co6 O22 89.25(13) . . ?
 O14 Co6 O24 89.53(13) . . ?
 O14 Co6 N5 177.16(14) . . ?
 O15 Co6 Ru2 44.53(9) . . ?
 O15 Co6 Co4 41.22(9) . . ?
 O15 Co6 Co5 88.77(9) . . ?
 O15 Co6 O14 88.59(13) . . ?
 O15 Co6 O22 91.91(13) . . ?
 O15 Co6 O24 171.20(13) . . ?
 O15 Co6 N5 94.25(14) . . ?
 O17 Co6 Ru2 88.01(9) . . ?
 O17 Co6 Co4 40.05(9) . . ?
 O17 Co6 Co5 43.10(9) . . ?
 O17 Co6 O14 86.15(13) . . ?
 O17 Co6 O15 81.17(13) . . ?
 O17 Co6 O22 171.77(13) . . ?
 O17 Co6 O24 90.13(13) . . ?
 O17 Co6 N5 94.42(15) . . ?
 O22 Co6 Ru2 83.92(9) . . ?
 O22 Co6 Co4 132.66(10) . . ?
 O22 Co6 Co5 132.91(10) . . ?
 O24 Co6 Ru2 134.43(9) . . ?
 O24 Co6 Co4 130.02(10) . . ?
 O24 Co6 Co5 83.94(9) . . ?
 O24 Co6 O22 96.66(13) . . ?
 O24 Co6 N5 87.68(14) . . ?
 N5 Co6 Ru2 137.86(11) . . ?
 N5 Co6 Co4 97.83(11) . . ?
 N5 Co6 Co5 136.40(12) . . ?
 N5 Co6 O22 90.51(15) . . ?
 Co1 O1 Co2 99.10(15) . . ?
 Co1 O1 Co3 93.58(14) . . ?
 Co3 O1 Co2 93.12(13) . . ?
 Co2 O2 Ru1 93.13(13) . . ?
 Co3 O2 Ru1 98.82(13) . . ?
 Co3 O2 Co2 92.39(13) . . ?
 Co1 O3 Ru1 93.21(13) . . ?
 Co3 O3 Ru1 98.60(13) . . ?
 Co3 O3 Co1 92.49(13) . . ?
 Co1 O4 Ru1 92.68(13) . . ?
 Co2 O4 Ru1 92.80(13) . . ?
 Co2 O4 Co1 97.23(15) . . ?
 C11 O5 Co1 122.6(3) . . ?
 C11 O6 Co3 122.3(3) . . ?
 C13 O7 Co2 124.6(3) . . ?
 C13 O8 Ru1 121.3(3) . . ?
 C15 O9 Ru1 121.1(3) . . ?
 C15 O10 Co1 125.4(3) . . ?
 C17 O11 Co3 122.1(3) . . ?
 C17 O12 Co2 122.8(3) . . ?
 Ru1 O13 Ru2 162.05(19) . . ?
 Co5 O14 Ru2 99.36(13) . . ?
 Co5 O14 Co6 92.37(13) . . ?
 Co6 O14 Ru2 92.67(13) . . ?
 Co4 O15 Ru2 92.53(13) . . ?
 Co6 O15 Ru2 93.17(13) . . ?
 Co6 O15 Co4 97.61(13) . . ?
 Co4 O16 Ru2 92.68(13) . . ?
 Co5 O16 Ru2 99.77(14) . . ?
 Co5 O16 Co4 91.77(13) . . ?
 Co4 O17 Co5 93.69(13) . . ?
 Co4 O17 Co6 99.75(14) . . ?
 Co6 O17 Co5 93.90(13) . . ?
 C29 O18 Co5 122.7(3) . . ?
 C29 O19 Co4 122.4(3) . . ?
 C31 O20 Co4 124.4(3) . . ?
 C31 O21 Ru2 121.4(3) . . ?
 C33 O22 Co6 124.6(3) . . ?
 C33 O23 Ru2 122.0(3) . . ?
 C35 O24 Co6 121.7(3) . . ?
 C35 O25 Co5 123.3(3) . . ?
 C6 N1 Co2 121.3(4) . . ?
 C10 N1 Co2 120.9(4) . . ?
 C10 N1 C6 117.8(5) . . ?
 C1 N2 Co1 121.3(4) . . ?
 C1 N2 C5 118.3(5) . . ?
 C5 N2 Co1 120.4(4) . . ?
 C19 N3 Co3 121.3(3) . . ?
 C23 N3 Co3 120.6(4) . . ?
 C23 N3 C19 118.1(4) . . ?
 C24 N4 Co5 125.5(3) . . ?
 C28 N4 Co5 117.1(3) . . ?
 C28 N4 C24 117.1(4) . . ?
 C37 N5 Co6 118.7(3) . . ?
 C37 N5 C41 118.7(4) . . ?
 C41 N5 Co6 122.5(3) . . ?
 C42 N6 Co4 121.2(3) . . ?
 C46 N6 Co4 120.5(3) . . ?
 C46 N6 C42 118.2(4) . . ?
 N2 C1 H1 119.4 . . ?
 N2 C1 C2 121.2(6) . . ?
 C2 C1 H1 119.4 . . ?
 C1 C2 H2 119.7 . . ?
 C3 C2 C1 120.6(6) . . ?
 C3 C2 H2 119.7 . . ?
 C2 C3 H3 120.9 . . ?
 C2 C3 C4 118.1(6) . . ?
 C4 C3 H3 120.9 . . ?
 C3 C4 H4 120.2 . . ?
 C3 C4 C5 119.5(6) . . ?
 C5 C4 H4 120.2 . . ?
 N2 C5 C4 122.2(6) . . ?
 N2 C5 H5 118.9 . . ?
 C4 C5 H5 118.9 . . ?
 N1 C6 H6 118.5 . . ?
 N1 C6 C7 123.0(6) . . ?
 C7 C6 H6 118.5 . . ?
 C6 C7 H7 120.8 . . ?
 C8 C7 C6 118.5(6) . . ?
 C8 C7 H7 120.8 . . ?
 C7 C8 H8 120.4 . . ?
 C9 C8 C7 119.1(5) . . ?
 C9 C8 H8 120.4 . . ?
 C8 C9 H9 120.4 . . ?
 C8 C9 C10 119.2(6) . . ?
 C10 C9 H9 120.4 . . ?
 N1 C10 C9 122.4(6) . . ?
 N1 C10 H10 118.8 . . ?
 C9 C10 H10 118.8 . . ?
 O5 C11 C12 116.2(4) . . ?
 O6 C11 O5 127.7(4) . . ?
 O6 C11 C12 116.1(5) . . ?
 C11 C12 H12A 109.5 . . ?
 C11 C12 H12B 109.5 . . ?
 C11 C12 H12C 109.5 . . ?
 H12A C12 H12B 109.5 . . ?
 H12A C12 H12C 109.5 . . ?
 H12B C12 H12C 109.5 . . ?
 O7 C13 O8 128.2(4) . . ?
 O7 C13 C14 115.3(5) . . ?
 O8 C13 C14 116.5(5) . . ?
 C13 C14 H14A 109.5 . . ?
 C13 C14 H14B 109.5 . . ?
 C13 C14 H14C 109.5 . . ?
 H14A C14 H14B 109.5 . . ?
 H14A C14 H14C 109.5 . . ?
 H14B C14 H14C 109.5 . . ?
 O9 C15 C16 115.7(4) . . ?
 O10 C15 O9 127.4(4) . . ?
 O10 C15 C16 116.8(4) . . ?
 C15 C16 H16A 109.5 . . ?
 C15 C16 H16B 109.5 . . ?
 C15 C16 H16C 109.5 . . ?
 H16A C16 H16B 109.5 . . ?
 H16A C16 H16C 109.5 . . ?
 H16B C16 H16C 109.5 . . ?
 O11 C17 C18 116.8(5) . . ?
 O12 C17 O11 127.8(5) . . ?
 O12 C17 C18 115.4(5) . . ?
 C17 C18 H18A 109.5 . . ?
 C17 C18 H18B 109.5 . . ?
 C17 C18 H18C 109.5 . . ?
 H18A C18 H18B 109.5 . . ?
 H18A C18 H18C 109.5 . . ?
 H18B C18 H18C 109.5 . . ?
 N3 C19 H19 118.6 . . ?
 N3 C19 C20 122.9(5) . . ?
 C20 C19 H19 118.6 . . ?
 C19 C20 H20 120.4 . . ?
 C19 C20 C21 119.2(5) . . ?
 C21 C20 H20 120.4 . . ?
 C20 C21 H21 120.9 . . ?
 C22 C21 C20 118.2(5) . . ?
 C22 C21 H21 120.9 . . ?
 C21 C22 H22 120.0 . . ?
 C21 C22 C23 120.0(6) . . ?
 C23 C22 H22 120.0 . . ?
 N3 C23 C22 121.6(6) . . ?
 N3 C23 H23 119.2 . . ?
 C22 C23 H23 119.2 . . ?
 N4 C24 H24 118.4 . . ?
 N4 C24 C25 123.2(4) . . ?
 C25 C24 H24 118.4 . . ?
 C24 C25 H25 120.6 . . ?
 C26 C25 C24 118.9(5) . . ?
 C26 C25 H25 120.6 . . ?
 C25 C26 H26 120.6 . . ?
 C25 C26 C27 118.8(4) . . ?
 C27 C26 H26 120.6 . . ?
 C26 C27 H27 120.5 . . ?
 C26 C27 C28 119.0(4) . . ?
 C28 C27 H27 120.5 . . ?
 N4 C28 C27 123.0(4) . . ?
 N4 C28 H28 118.5 . . ?
 C27 C28 H28 118.5 . . ?
 O18 C29 C30 116.5(4) . . ?
 O19 C29 O18 127.8(5) . . ?
 O19 C29 C30 115.7(5) . . ?
 C29 C30 H30A 109.5 . . ?
 C29 C30 H30B 109.5 . . ?
 C29 C30 H30C 109.5 . . ?
 H30A C30 H30B 109.5 . . ?
 H30A C30 H30C 109.5 . . ?
 H30B C30 H30C 109.5 . . ?
 O20 C31 O21 128.0(4) . . ?
 O20 C31 C32 116.3(5) . . ?
 O21 C31 C32 115.6(4) . . ?
 C31 C32 H32A 109.5 . . ?
 C31 C32 H32B 109.5 . . ?
 C31 C32 H32C 109.5 . . ?
 H32A C32 H32B 109.5 . . ?
 H32A C32 H32C 109.5 . . ?
 H32B C32 H32C 109.5 . . ?
 O22 C33 C34 116.5(4) . . ?
 O23 C33 O22 127.2(4) . . ?
 O23 C33 C34 116.4(4) . . ?
 C33 C34 H34A 109.5 . . ?
 C33 C34 H34B 109.5 . . ?
 C33 C34 H34C 109.5 . . ?
 H34A C34 H34B 109.5 . . ?
 H34A C34 H34C 109.5 . . ?
 H34B C34 H34C 109.5 . . ?
 O24 C35 C36 116.2(4) . . ?
 O25 C35 O24 127.3(4) . . ?
 O25 C35 C36 116.5(4) . . ?
 C35 C36 H36A 109.5 . . ?
 C35 C36 H36B 109.5 . . ?
 C35 C36 H36C 109.5 . . ?
 H36A C36 H36B 109.5 . . ?
 H36A C36 H36C 109.5 . . ?
 H36B C36 H36C 109.5 . . ?
 N5 C37 H37 119.2 . . ?
 N5 C37 C38 121.6(5) . . ?
 C38 C37 H37 119.2 . . ?
 C37 C38 H38 120.0 . . ?
 C39 C38 C37 120.0(5) . . ?
 C39 C38 H38 120.0 . . ?
 C38 C39 H39 120.9 . . ?
 C38 C39 C40 118.2(5) . . ?
 C40 C39 H39 120.9 . . ?
 C39 C40 H40 120.1 . . ?
 C41 C40 C39 119.8(5) . . ?
 C41 C40 H40 120.1 . . ?
 N5 C41 C40 121.7(5) . . ?
 N5 C41 H41 119.2 . . ?
 C40 C41 H41 119.2 . . ?
 N6 C42 H42 118.8 . . ?
 N6 C42 C43 122.4(5) . . ?
 C43 C42 H42 118.8 . . ?
 C42 C43 H43 120.2 . . ?
 C44 C43 C42 119.7(6) . . ?
 C44 C43 H43 120.2 . . ?
 C43 C44 H44 120.6 . . ?
 C43 C44 C45 118.8(5) . . ?
 C45 C44 H44 120.6 . . ?
 C44 C45 H45 120.6 . . ?
 C44 C45 C46 118.9(5) . . ?
 C46 C45 H45 120.6 . . ?
 N6 C46 C45 122.1(5) . . ?
 N6 C46 H46 119.0 . . ?
 C45 C46 H46 119.0 . . ?
 Cl1 C47 H47A 108.7 . . ?
 Cl1 C47 H47B 108.7 . . ?
 H47A C47 H47B 107.6 . . ?
 C48 C47 Cl1 114.3(4) . . ?
 C48 C47 H47A 108.7 . . ?
 C48 C47 H47B 108.7 . . ?
 C47 C48 H48A 107.4 . . ?
 C47 C48 H48B 107.4 . . ?
 C47 C48 H48C 107.0 . . ?
 C47 C48 H48D 107.0 . . ?
 C47 C48 Cl3 119.8(5) . . ?
 C47 C48 Cl2 121.3(6) . . ?
 H48A C48 H48B 106.9 . . ?
 H48C C48 H48D 106.7 . . ?
 Cl3 C48 H48A 107.4 . . ?
 Cl3 C48 H48B 107.4 . . ?
 Cl2 C48 H48C 107.0 . . ?
 Cl2 C48 H48D 107.0 . . ?
 Cl4 C49 H49A 108.4 . . ?
 Cl4 C49 H49B 108.4 . . ?
 H49A C49 H49B 107.5 . . ?
 C50 C49 Cl4 115.5(6) . . ?
 C50 C49 H49A 108.4 . . ?
 C50 C49 H49B 108.4 . . ?
 Cl5 C50 H50A 109.2 . . ?
 Cl5 C50 H50B 109.2 . . ?
 C49 C50 Cl5 112.1(6) . . ?
 C49 C50 H50A 109.2 . . ?
 C49 C50 H50B 109.2 . . ?
 H50A C50 H50B 107.9 . . ?
 Cl12 C57 H57A 108.9 . . ?
 Cl12 C57 H57B 108.9 . . ?
 H57A C57 H57B 107.7 . . ?
 C58 C57 Cl12 113.3(10) . . ?
 C58 C57 H57A 108.9 . . ?
 C58 C57 H57B 108.9 . . ?
 Cl13 C58 H58A 108.5 . . ?
 Cl13 C58 H58B 108.5 . . ?
 C57 C58 Cl13 115.1(9) . . ?
 C57 C58 H58A 108.5 . . ?
 C57 C58 H58B 108.5 . . ?
 H58A C58 H58B 107.5 . . ?
 Cl14 C59 H59A 109.1 . . ?
 Cl14 C59 H59B 109.1 . . ?
 H59A C59 H59B 107.8 . . ?
 C60 C59 Cl14 112.6(16) . . ?
 C60 C59 H59A 109.1 . . ?
 C60 C59 H59B 109.1 . . ?
 Cl15 C60 H60A 109.1 . . ?
 Cl15 C60 H60B 109.1 . . ?
 C59 C60 Cl15 112.7(16) . . ?
 C59 C60 H60A 109.1 . . ?
 C59 C60 H60B 109.1 . . ?
 H60A C60 H60B 107.8 . . ?
 Cl11 C55 H55A 109.4 . . ?
 Cl11 C55 H55B 109.4 . . ?
 H55A C55 H55B 108.0 . . ?
 C56 C55 Cl11 111.4(12) . . ?
 C56 C55 H55A 109.4 . . ?
 C56 C55 H55B 109.4 . . ?
 Cl10 C56 H56A 110.2 . . ?
 Cl10 C56 H56B 110.2 . . ?
 C55 C56 Cl10 107.6(11) . . ?
 C55 C56 H56A 110.2 . . ?
 C55 C56 H56B 110.2 . . ?
 H56A C56 H56B 108.5 . . ?
 Cl6 C51 H51A 109.1 . . ?
 Cl6 C51 H51B 109.1 . . ?
 H51A C51 H51B 107.8 . . ?
 C52 C51 Cl6 112.5(9) . . ?
 C52 C51 H51A 109.1 . . ?
 C52 C51 H51B 109.1 . . ?
 Cl7 C52 H52A 108.7 . . ?
 Cl7 C52 H52B 108.7 . . ?
 C51 C52 Cl7 114.2(10) . . ?
 C51 C52 H52A 108.7 . . ?
 C51 C52 H52B 108.7 . . ?
 H52A C52 H52B 107.6 . . ?
 Cl8 C53 H53A 109.8 . . ?
 Cl8 C53 H53B 109.8 . . ?
 H53A C53 H53B 108.3 . . ?
 C54 C53 Cl8 109.3(8) . . ?
 C54 C53 H53A 109.8 . . ?
 C54 C53 H53B 109.8 . . ?
 Cl9 C54 H54A 109.2 . . ?
 Cl9 C54 H54B 109.2 . . ?
 C53 C54 Cl9 112.1(8) . . ?
 C53 C54 H54A 109.2 . . ?
 C53 C54 H54B 109.2 . . ?
 H54A C54 H54B 107.9 . . ?

