# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_[1](ClO4)2
_database_code_depnum_ccdc_archive 'CCDC 2209977'
loop_
_audit_author_name
_audit_author_address
'Suman Dhara'
;Graduate student
India
;
_audit_update_record             
;
2022-09-28 deposited with the CCDC.	2023-05-10 downloaded from the CCDC.
;
_audit_creation_date             2022-02-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H40 N10 O2 Ru2 S2, 2(Cl O4), C2 H3 N'
_chemical_formula_sum            'C58 H43 Cl2 N11 O10 Ru2 S2'
_chemical_formula_weight         1391.19
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.6483(2)
_cell_length_b                   14.5341(2)
_cell_length_c                   16.9022(2)
_cell_angle_alpha                91.8780(10)
_cell_angle_beta                 97.0280(10)
_cell_angle_gamma                108.5750(10)
_cell_volume                     2914.66(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    25881
_cell_measurement_temperature    150.00(2)
_cell_measurement_theta_max      26.2610
_cell_measurement_theta_min      1.8400
_shelx_estimated_absorpt_T_max   0.715
_shelx_estimated_absorpt_T_min   0.626
_exptl_absorpt_coefficient_mu    0.750
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95276
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark violet'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1404
_exptl_crystal_size_max          0.69
_exptl_crystal_size_mid          0.56
_exptl_crystal_size_min          0.48
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            108801
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.715
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ   -339.92  20.08   0.80    2.00  15.81  -9.84 -59.25    --   450
  2  ω    -65.46   0.14   0.80    2.00    --  -19.34  94.56 145.16   82
  3  ω    -60.89  -0.09   0.80    2.00    --  -14.77  94.56 -34.84   76
  4  ω   -100.81  15.19   0.80    2.00    --   -9.84 -59.25 -51.92  145
  5  ω   -100.81  15.19   0.80    2.00    --   -9.84 -59.25 164.08  145
  6  ω    -65.46   0.14   0.80    2.00    --  -19.34  94.56   1.16   82
  7  φ   -349.73  10.27   0.80    2.00   6.61  -9.84 -31.50    --   450
  8  ω    -65.46   0.14   0.80    2.00    --  -19.34  94.56  73.16   82
  9  ω   -100.81  15.19   0.80    2.00    --   -9.84 -59.25  20.08  145
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0099303000
_diffrn_orient_matrix_UB_12      0.0411477000
_diffrn_orient_matrix_UB_13      -0.0229452000
_diffrn_orient_matrix_UB_21      0.0239045000
_diffrn_orient_matrix_UB_22      -0.0228828000
_diffrn_orient_matrix_UB_23      -0.0273010000
_diffrn_orient_matrix_UB_31      -0.0538522000
_diffrn_orient_matrix_UB_32      -0.0211990000
_diffrn_orient_matrix_UB_33      -0.0229448000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8551
_reflns_number_total             10237
_reflns_odcompleteness_completeness 80.23
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     36.82
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.880
_refine_diff_density_min         -1.387
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     767
_refine_ls_number_reflns         10237
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0392
_refine_ls_restrained_S_all      1.028
_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)+(0.0470P)²+7.0008P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0981
_refine_ls_wR_factor_ref         0.1050
_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.a Aromatic/amide H refined with riding coordinates:
 C25(H25), C16(H16), C23(H23), C24(H24), C36(H36), C46(H46), C20(H20),
 C13(H13), C9(H9), C6(H6), C26(H26), C33(H33), C17(H17), C30(H30), C15(H15),
 C7(H7), C44(H44), C14(H14), C8(H8), C45(H45), C43(H43), C19(H19), C37(H37),
 C56(H56), C27(H27), C48(H48), C18(H18), C40(H40), C34(H34), C38(H38), C35(H35),
  C47(H47), C29(H29), C53(H53), C55(H55), C28(H28), C49(H49), C50(H50),
 C39(H39), C54(H54)
2.b Idealised Me refined as rotating group:
 C58(H58A,H58B,H58C)
;
_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 0.72141(2) 0.57046(2) 0.80066(2) 0.02162(9) Uani 1 1 d . . . . .
Ru2 Ru 0.18380(2) 0.15815(2) 0.69392(2) 0.02177(9) Uani 1 1 d . . . . .
S1 S 0.48409(7) 0.25587(6) 0.81501(5) 0.0251(2) Uani 1 1 d . . . . .
S2 S 0.43117(7) 0.46804(6) 0.67719(5) 0.02384(19) Uani 1 1 d . . . . .
Cl2 Cl 0.27136(9) 0.77971(9) 0.63478(8) 0.0484(3) Uani 1 1 d . . . . .
Cl1 Cl 0.72220(14) 1.00107(10) 0.85762(10) 0.0710(4) Uani 1 1 d . . . . .
O1 O 0.7861(2) 0.53621(18) 0.90884(15) 0.0296(6) Uani 1 1 d . . . . .
O2 O 0.0850(2) 0.21273(18) 0.61554(16) 0.0315(6) Uani 1 1 d . . . . .
N2 N 0.3170(2) 0.2894(2) 0.70046(17) 0.0206(6) Uani 1 1 d . . . . .
N8 N 0.2599(2) 0.0958(2) 0.77946(18) 0.0258(7) Uani 1 1 d . . . . .
N1 N 0.5951(2) 0.4348(2) 0.79137(17) 0.0219(6) Uani 1 1 d . . . . .
N6 N 0.6549(2) 0.6226(2) 0.70310(18) 0.0249(7) Uani 1 1 d . . . . .
N5 N 0.6218(2) 0.6361(2) 0.85099(18) 0.0264(7) Uani 1 1 d . . . . .
N7 N 0.1357(2) 0.2069(2) 0.79419(18) 0.0258(7) Uani 1 1 d . . . . .
N4 N 0.8314(2) 0.5205(2) 0.74724(18) 0.0269(7) Uani 1 1 d . . . . .
N9 N 0.0497(3) 0.0323(2) 0.67238(18) 0.0280(7) Uani 1 1 d . . . . .
N3 N 0.8598(2) 0.6926(2) 0.81434(18) 0.0251(7) Uani 1 1 d . . . . .
N10 N 0.2264(3) 0.0945(2) 0.59805(19) 0.0325(7) Uani 1 1 d . . . . .
O3 O 0.6480(3) 1.0263(3) 0.9024(3) 0.0711(11) Uani 1 1 d . . . . .
C22 C 0.9372(3) 0.5854(3) 0.7495(2) 0.0276(8) Uani 1 1 d . . . . .
C11 C 0.2168(3) 0.3722(2) 0.6033(2) 0.0225(7) Uani 1 1 d . . . . .
C10 C 0.3100(3) 0.3657(2) 0.6598(2) 0.0208(7) Uani 1 1 d . . . . .
C4 C 0.6958(3) 0.3608(3) 0.8935(2) 0.0247(8) Uani 1 1 d . . . . .
C3 C 0.6028(3) 0.3607(3) 0.8337(2) 0.0239(8) Uani 1 1 d . . . . .
O7 O 0.1742(3) 0.8071(4) 0.6361(3) 0.0809(13) Uani 1 1 d . . . . .
C42 C 0.2464(3) 0.1154(3) 0.8564(2) 0.0287(8) Uani 1 1 d . . . . .
C2 C 0.4217(3) 0.3155(2) 0.7469(2) 0.0222(7) Uani 1 1 d . . . . .
C25 C 0.8897(4) 0.4026(3) 0.6775(3) 0.0387(10) Uani 1 1 d . . . . .
H25 H 0.871755 0.338815 0.652893 0.046 Uiso 1 1 calc R U . . .
C32 C 0.5909(3) 0.6797(2) 0.7180(2) 0.0269(8) Uani 1 1 d . . . . .
C21 C 0.9535(3) 0.6821(3) 0.7884(2) 0.0277(8) Uani 1 1 d . . . . .
C5 C 0.7784(3) 0.4486(3) 0.9292(2) 0.0259(8) Uani 1 1 d . . . . .
C16 C 0.2318(3) 0.4608(3) 0.5651(2) 0.0311(9) Uani 1 1 d . . . . .
H16 H 0.300592 0.512775 0.579142 0.037 Uiso 1 1 calc R U . . .
C23 C 1.0204(3) 0.5612(3) 0.7166(3) 0.0369(10) Uani 1 1 d . . . . .
H23 H 1.093225 0.607835 0.718574 0.044 Uiso 1 1 calc R U . . .
C24 C 0.9969(3) 0.4690(3) 0.6808(3) 0.0394(10) Uani 1 1 d . . . . .
H24 H 1.053700 0.451194 0.658602 0.047 Uiso 1 1 calc R U . . .
C31 C 0.5730(3) 0.6877(3) 0.8019(2) 0.0272(8) Uani 1 1 d . . . . .
C36 C 0.6671(3) 0.6057(3) 0.6261(2) 0.0289(8) Uani 1 1 d . . . . .
H36 H 0.714102 0.568690 0.614964 0.035 Uiso 1 1 calc R U . . .
C1 C 0.4927(3) 0.4064(3) 0.7429(2) 0.0218(7) Uani 1 1 d . . . . .
C41 C 0.1771(3) 0.1793(3) 0.8650(2) 0.0319(9) Uani 1 1 d . . . . .
C12 C 0.1119(3) 0.2965(3) 0.5845(2) 0.0256(8) Uani 1 1 d . . . . .
C46 C 0.3181(3) 0.0348(3) 0.7664(3) 0.0332(9) Uani 1 1 d . . . . .
H46 H 0.324069 0.017528 0.712797 0.040 Uiso 1 1 calc R U . . .
C20 C 1.0558(3) 0.7581(3) 0.7999(3) 0.0386(10) Uani 1 1 d . . . . .
H20 H 1.120098 0.750030 0.780742 0.046 Uiso 1 1 calc R U . . .
C13 C 0.0292(3) 0.3145(3) 0.5275(2) 0.0336(9) Uani 1 1 d . . . . .
H13 H -0.042431 0.265720 0.514924 0.040 Uiso 1 1 calc R U . . .
O4 O 0.8018(4) 1.0845(3) 0.8326(3) 0.0909(14) Uani 1 1 d . . . . .
C9 C 0.7006(3) 0.2709(3) 0.9199(2) 0.0337(9) Uani 1 1 d . . . . .
H9 H 0.647217 0.212294 0.894626 0.040 Uiso 1 1 calc R U . . .
C6 C 0.8561(3) 0.4401(3) 0.9942(2) 0.0336(9) Uani 1 1 d . . . . .
H6 H 0.908912 0.497548 1.021651 0.040 Uiso 1 1 calc R U . . .
C26 C 0.8097(3) 0.4309(3) 0.7106(2) 0.0330(9) Uani 1 1 d . . . . .
H26 H 0.735899 0.385489 0.707540 0.040 Uiso 1 1 calc R U . . .
N11 N 0.3674(4) 0.4300(3) 0.8892(2) 0.0546(11) Uani 1 1 d . . . . .
C33 C 0.5402(3) 0.7193(3) 0.6568(3) 0.0354(9) Uani 1 1 d . . . . .
H33 H 0.499331 0.761458 0.668747 0.042 Uiso 1 1 calc R U . . .
C17 C 0.8682(3) 0.7789(3) 0.8509(2) 0.0323(9) Uani 1 1 d . . . . .
H17 H 0.802779 0.787340 0.867775 0.039 Uiso 1 1 calc R U . . .
C30 C 0.5094(4) 0.7398(3) 0.8304(3) 0.0409(10) Uani 1 1 d . . . . .
H30 H 0.476047 0.775947 0.795488 0.049 Uiso 1 1 calc R U . . .
C15 C 0.1515(3) 0.4738(3) 0.5093(2) 0.0351(9) Uani 1 1 d . . . . .
H15 H 0.165116 0.532813 0.483709 0.042 Uiso 1 1 calc R U . . .
C7 C 0.8574(3) 0.3514(3) 1.0186(3) 0.0394(10) Uani 1 1 d . . . . .
H7 H 0.911848 0.348653 1.061708 0.047 Uiso 1 1 calc R U . . .
C44 C 0.3595(4) 0.0200(3) 0.9052(3) 0.0425(11) Uani 1 1 d . . . . .
H44 H 0.396311 -0.003876 0.948285 0.051 Uiso 1 1 calc R U . . .
C14 C 0.0487(3) 0.3986(3) 0.4904(2) 0.0359(9) Uani 1 1 d . . . . .
H14 H -0.007907 0.406491 0.451357 0.043 Uiso 1 1 calc R U . . .
C8 C 0.7806(4) 0.2655(3) 0.9814(3) 0.0394(10) Uani 1 1 d . . . . .
H8 H 0.782909 0.204196 0.997864 0.047 Uiso 1 1 calc R U . . .
C45 C 0.3691(4) -0.0034(3) 0.8273(3) 0.0418(11) Uani 1 1 d . . . . .
H45 H 0.410489 -0.045298 0.815903 0.050 Uiso 1 1 calc R U . . .
C43 C 0.2960(3) 0.0781(3) 0.9199(3) 0.0399(10) Uani 1 1 d . . . . .
H43 H 0.286216 0.092824 0.973111 0.048 Uiso 1 1 calc R U . . .
C19 C 1.0630(4) 0.8447(3) 0.8390(3) 0.0448(11) Uani 1 1 d . . . . .
H19 H 1.132548 0.896561 0.848127 0.054 Uiso 1 1 calc R U . . .
C37 C 0.0696(3) 0.2629(3) 0.7971(3) 0.0351(9) Uani 1 1 d . . . . .
H37 H 0.040776 0.282720 0.748410 0.042 Uiso 1 1 calc R U . . .
C52 C 0.1489(4) 0.0085(3) 0.5661(2) 0.0377(10) Uani 1 1 d . . . . .
C51 C 0.0492(4) -0.0258(3) 0.6075(3) 0.0382(10) Uani 1 1 d . . . . .
C56 C 0.3215(4) 0.1268(3) 0.5656(3) 0.0402(10) Uani 1 1 d . . . . .
H56 H 0.375136 0.187443 0.586670 0.048 Uiso 1 1 calc R U . . .
C27 C 0.6064(3) 0.6347(3) 0.9285(2) 0.0333(9) Uani 1 1 d . . . . .
H27 H 0.640082 0.598189 0.962780 0.040 Uiso 1 1 calc R U . . .
C57 C 0.3180(4) 0.4761(3) 0.8606(3) 0.0422(10) Uani 1 1 d . . . . .
C48 C -0.1308(4) -0.0786(3) 0.6898(3) 0.0442(11) Uani 1 1 d . . . . .
H48 H -0.193058 -0.095013 0.718931 0.053 Uiso 1 1 calc R U . . .
C18 C 0.9679(3) 0.8554(3) 0.8648(3) 0.0380(10) Uani 1 1 d . . . . .
H18 H 0.971155 0.914811 0.891845 0.046 Uiso 1 1 calc R U . . .
O8 O 0.3705(4) 0.8618(3) 0.6445(4) 0.1026(17) Uani 1 1 d . . . . .
C40 C 0.1512(4) 0.2082(3) 0.9372(3) 0.0436(11) Uani 1 1 d . . . . .
H40 H 0.179985 0.188212 0.985805 0.052 Uiso 1 1 calc R U . . .
C34 C 0.5494(3) 0.6972(3) 0.5783(3) 0.0395(10) Uani 1 1 d . . . . .
H34 H 0.511850 0.720959 0.535644 0.047 Uiso 1 1 calc R U . . .
C38 C 0.0415(4) 0.2929(3) 0.8675(3) 0.0453(11) Uani 1 1 d . . . . .
H38 H -0.006431 0.331743 0.867118 0.054 Uiso 1 1 calc R U . . .
C35 C 0.6144(3) 0.6399(3) 0.5633(3) 0.0370(10) Uani 1 1 d . . . . .
H35 H 0.622667 0.624234 0.509860 0.044 Uiso 1 1 calc R U . . .
C47 C -0.0404(3) 0.0055(3) 0.7112(3) 0.0381(10) Uani 1 1 d . . . . .
H47 H -0.042151 0.046385 0.755749 0.046 Uiso 1 1 calc R U . . .
C29 C 0.4947(4) 0.7390(4) 0.9100(3) 0.0494(12) Uani 1 1 d . . . . .
H29 H 0.451883 0.775056 0.930554 0.059 Uiso 1 1 calc R U . . .
C53 C 0.1667(5) -0.0428(3) 0.5012(3) 0.0591(14) Uani 1 1 d . . . . .
H53 H 0.110294 -0.101232 0.478440 0.071 Uiso 1 1 calc R U . . .
C55 C 0.3461(5) 0.0773(3) 0.5037(3) 0.0535(13) Uani 1 1 d . . . . .
H55 H 0.416387 0.101313 0.484210 0.064 Uiso 1 1 calc R U . . .
C28 C 0.5429(4) 0.6852(3) 0.9591(3) 0.0441(11) Uani 1 1 d . . . . .
H28 H 0.532521 0.682894 1.013845 0.053 Uiso 1 1 calc R U . . .
O5 O 0.7706(5) 0.9411(4) 0.8967(3) 0.118(2) Uani 1 1 d . . . . .
C49 C -0.1288(4) -0.1375(3) 0.6261(3) 0.0565(14) Uani 1 1 d . . . . .
H49 H -0.189169 -0.196362 0.610902 0.068 Uiso 1 1 calc R U . . .
O9 O 0.2797(4) 0.7175(5) 0.6935(4) 0.148(3) Uani 1 1 d . . . . .
O10 O 0.2651(5) 0.7334(5) 0.5595(4) 0.130(2) Uani 1 1 d . . . . .
C58 C 0.2540(4) 0.5335(4) 0.8223(3) 0.0577(13) Uani 1 1 d . . . . .
H58A H 0.286918 0.559882 0.774945 0.087 Uiso 1 1 calc R U . . .
H58B H 0.256328 0.587103 0.859834 0.087 Uiso 1 1 calc R U . . .
H58C H 0.175711 0.492142 0.806222 0.087 Uiso 1 1 calc R U . . .
C50 C -0.0394(4) -0.1114(3) 0.5840(3) 0.0550(13) Uani 1 1 d . . . . .
H50 H -0.037864 -0.151598 0.538927 0.066 Uiso 1 1 calc R U . . .
C39 C 0.0841(4) 0.2658(4) 0.9381(3) 0.0537(13) Uani 1 1 d . . . . .
H39 H 0.067074 0.286699 0.987451 0.064 Uiso 1 1 calc R U . . .
C54 C 0.2652(5) -0.0093(4) 0.4701(3) 0.0660(16) Uani 1 1 d . . . . .
H54 H 0.278521 -0.044372 0.426106 0.079 Uiso 1 1 calc R U . . .
O6 O 0.6568(5) 0.9414(4) 0.7844(3) 0.133(2) 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 O1 2.053(3) . ?
Ru1 N1 2.093(3) . ?
Ru1 N6 2.037(3) . ?
Ru1 N5 2.048(3) . ?
Ru1 N4 2.047(3) . ?
Ru1 N3 2.041(3) . ?
Ru2 O2 2.059(2) . ?
Ru2 N2 2.094(3) . ?
Ru2 N8 2.035(3) . ?
Ru2 N7 2.047(3) . ?
Ru2 N9 2.045(3) . ?
Ru2 N10 2.051(3) . ?
S1 C3 1.753(4) . ?
S1 C2 1.725(4) . ?
S2 C10 1.748(3) . ?
S2 C1 1.714(3) . ?
Cl2 O7 1.410(4) . ?
Cl2 O8 1.417(4) . ?
Cl2 O9 1.381(5) . ?
Cl2 O10 1.401(5) . ?
Cl1 O3 1.401(4) . ?
Cl1 O4 1.422(4) . ?
Cl1 O5 1.359(5) . ?
Cl1 O6 1.480(5) . ?
O1 C5 1.307(4) . ?
O2 C12 1.302(4) . ?
N2 C10 1.343(4) . ?
N2 C2 1.386(4) . ?
N8 C42 1.366(5) . ?
N8 C46 1.348(5) . ?
N1 C3 1.333(5) . ?
N1 C1 1.377(4) . ?
N6 C32 1.368(5) . ?
N6 C36 1.353(5) . ?
N5 C31 1.358(5) . ?
N5 C27 1.347(5) . ?
N7 C41 1.371(5) . ?
N7 C37 1.345(5) . ?
N4 C22 1.365(5) . ?
N4 C26 1.353(5) . ?
N9 C51 1.360(5) . ?
N9 C47 1.341(5) . ?
N3 C21 1.363(5) . ?
N3 C17 1.347(5) . ?
N10 C52 1.363(5) . ?
N10 C56 1.337(5) . ?
C22 C21 1.474(5) . ?
C22 C23 1.380(6) . ?
C11 C10 1.454(5) . ?
C11 C16 1.429(5) . ?
C11 C12 1.419(5) . ?
C4 C3 1.454(5) . ?
C4 C5 1.424(5) . ?
C4 C9 1.412(5) . ?
C42 C41 1.480(6) . ?
C42 C43 1.388(6) . ?
C2 C1 1.350(5) . ?
C25 H25 0.9500 . ?
C25 C24 1.384(6) . ?
C25 C26 1.376(6) . ?
C32 C31 1.469(5) . ?
C32 C33 1.388(5) . ?
C21 C20 1.395(5) . ?
C5 C6 1.419(5) . ?
C16 H16 0.9500 . ?
C16 C15 1.362(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.378(6) . ?
C24 H24 0.9500 . ?
C31 C30 1.384(5) . ?
C36 H36 0.9500 . ?
C36 C35 1.375(5) . ?
C41 C40 1.387(6) . ?
C12 C13 1.427(5) . ?
C46 H46 0.9500 . ?
C46 C45 1.374(6) . ?
C20 H20 0.9500 . ?
C20 C19 1.374(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.357(6) . ?
C9 H9 0.9500 . ?
C9 C8 1.381(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.371(6) . ?
C26 H26 0.9500 . ?
N11 C57 1.133(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.381(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.378(5) . ?
C30 H30 0.9500 . ?
C30 C29 1.380(7) . ?
C15 H15 0.9500 . ?
C15 C14 1.399(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.387(6) . ?
C44 H44 0.9500 . ?
C44 C45 1.379(7) . ?
C44 C43 1.374(6) . ?
C14 H14 0.9500 . ?
C8 H8 0.9500 . ?
C45 H45 0.9500 . ?
C43 H43 0.9500 . ?
C19 H19 0.9500 . ?
C19 C18 1.380(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.378(6) . ?
C52 C51 1.472(6) . ?
C52 C53 1.387(6) . ?
C51 C50 1.390(6) . ?
C56 H56 0.9500 . ?
C56 C55 1.373(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.381(6) . ?
C57 C58 1.451(7) . ?
C48 H48 0.9500 . ?
C48 C47 1.384(6) . ?
C48 C49 1.361(7) . ?
C18 H18 0.9500 . ?
C40 H40 0.9500 . ?
C40 C39 1.370(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.381(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.371(7) . ?
C35 H35 0.9500 . ?
C47 H47 0.9500 . ?
C29 H29 0.9500 . ?
C29 C28 1.377(7) . ?
C53 H53 0.9500 . ?
C53 C54 1.362(8) . ?
C55 H55 0.9500 . ?
C55 C54 1.394(7) . ?
C28 H28 0.9500 . ?
C49 H49 0.9500 . ?
C49 C50 1.367(7) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C50 H50 0.9500 . ?
C39 H39 0.9500 . ?
C54 H54 0.9500 . ?

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 N1 88.19(11) . . ?
N6 Ru1 O1 171.05(11) . . ?
N6 Ru1 N1 96.39(11) . . ?
N6 Ru1 N5 78.89(12) . . ?
N6 Ru1 N4 98.17(12) . . ?
N6 Ru1 N3 89.85(11) . . ?
N5 Ru1 O1 93.35(11) . . ?
N5 Ru1 N1 91.40(11) . . ?
N4 Ru1 O1 89.07(11) . . ?
N4 Ru1 N1 94.77(12) . . ?
N4 Ru1 N5 173.44(12) . . ?
N3 Ru1 O1 86.31(11) . . ?
N3 Ru1 N1 172.04(11) . . ?
N3 Ru1 N5 94.66(12) . . ?
N3 Ru1 N4 79.40(12) . . ?
O2 Ru2 N2 90.46(10) . . ?
N8 Ru2 O2 171.24(11) . . ?
N8 Ru2 N2 95.99(11) . . ?
N8 Ru2 N7 79.56(12) . . ?
N8 Ru2 N9 90.15(12) . . ?
N8 Ru2 N10 96.25(13) . . ?
N7 Ru2 O2 94.64(12) . . ?
N7 Ru2 N2 89.27(11) . . ?
N7 Ru2 N10 173.72(12) . . ?
N9 Ru2 O2 83.86(11) . . ?
N9 Ru2 N2 172.70(11) . . ?
N9 Ru2 N7 95.74(12) . . ?
N9 Ru2 N10 79.51(13) . . ?
N10 Ru2 O2 88.97(12) . . ?
N10 Ru2 N2 95.85(12) . . ?
C2 S1 C3 89.38(17) . . ?
C1 S2 C10 89.48(16) . . ?
O7 Cl2 O8 111.6(3) . . ?
O9 Cl2 O7 111.0(3) . . ?
O9 Cl2 O8 109.4(3) . . ?
O9 Cl2 O10 109.7(5) . . ?
O10 Cl2 O7 108.5(3) . . ?
O10 Cl2 O8 106.5(4) . . ?
O3 Cl1 O4 111.9(3) . . ?
O3 Cl1 O6 108.8(3) . . ?
O4 Cl1 O6 107.1(3) . . ?
O5 Cl1 O3 111.3(3) . . ?
O5 Cl1 O4 113.3(4) . . ?
O5 Cl1 O6 103.9(4) . . ?
C5 O1 Ru1 125.8(2) . . ?
C12 O2 Ru2 128.7(2) . . ?
C10 N2 Ru2 122.9(2) . . ?
C10 N2 C2 108.6(3) . . ?
C2 N2 Ru2 128.4(2) . . ?
C42 N8 Ru2 116.1(3) . . ?
C46 N8 Ru2 125.9(3) . . ?
C46 N8 C42 118.0(3) . . ?
C3 N1 Ru1 123.7(2) . . ?
C3 N1 C1 109.0(3) . . ?
C1 N1 Ru1 127.3(2) . . ?
C32 N6 Ru1 115.8(2) . . ?
C36 N6 Ru1 126.6(3) . . ?
C36 N6 C32 117.6(3) . . ?
C31 N5 Ru1 115.9(2) . . ?
C27 N5 Ru1 124.8(3) . . ?
C27 N5 C31 119.2(3) . . ?
C41 N7 Ru2 115.4(3) . . ?
C37 N7 Ru2 126.8(3) . . ?
C37 N7 C41 117.8(3) . . ?
C22 N4 Ru1 115.5(2) . . ?
C26 N4 Ru1 126.8(3) . . ?
C26 N4 C22 117.7(3) . . ?
C51 N9 Ru2 115.4(3) . . ?
C47 N9 Ru2 127.0(3) . . ?
C47 N9 C51 117.4(3) . . ?
C21 N3 Ru1 115.6(2) . . ?
C17 N3 Ru1 126.0(3) . . ?
C17 N3 C21 118.2(3) . . ?
C52 N10 Ru2 115.2(3) . . ?
C56 N10 Ru2 127.2(3) . . ?
C56 N10 C52 117.6(4) . . ?
N4 C22 C21 114.5(3) . . ?
N4 C22 C23 121.8(4) . . ?
C23 C22 C21 123.7(4) . . ?
C16 C11 C10 117.6(3) . . ?
C12 C11 C10 124.1(3) . . ?
C12 C11 C16 118.3(3) . . ?
N2 C10 S2 114.3(2) . . ?
N2 C10 C11 128.3(3) . . ?
C11 C10 S2 117.3(3) . . ?
C5 C4 C3 122.2(3) . . ?
C9 C4 C3 118.6(3) . . ?
C9 C4 C5 119.1(3) . . ?
N1 C3 S1 114.3(3) . . ?
N1 C3 C4 126.8(3) . . ?
C4 C3 S1 118.9(3) . . ?
N8 C42 C41 114.4(3) . . ?
N8 C42 C43 121.2(4) . . ?
C43 C42 C41 124.4(4) . . ?
N2 C2 S1 133.2(3) . . ?
C1 C2 S1 109.4(3) . . ?
C1 C2 N2 117.4(3) . . ?
C24 C25 H25 120.6 . . ?
C26 C25 H25 120.6 . . ?
C26 C25 C24 118.7(4) . . ?
N6 C32 C31 114.5(3) . . ?
N6 C32 C33 121.6(4) . . ?
C33 C32 C31 123.7(4) . . ?
N3 C21 C22 114.7(3) . . ?
N3 C21 C20 121.1(4) . . ?
C20 C21 C22 124.1(4) . . ?
O1 C5 C4 125.5(3) . . ?
O1 C5 C6 117.4(3) . . ?
C6 C5 C4 117.0(3) . . ?
C11 C16 H16 118.7 . . ?
C15 C16 C11 122.6(4) . . ?
C15 C16 H16 118.7 . . ?
C22 C23 H23 120.3 . . ?
C24 C23 C22 119.5(4) . . ?
C24 C23 H23 120.3 . . ?
C25 C24 H24 120.3 . . ?
C23 C24 C25 119.4(4) . . ?
C23 C24 H24 120.3 . . ?
N5 C31 C32 114.3(3) . . ?
N5 C31 C30 121.1(4) . . ?
C30 C31 C32 124.6(4) . . ?
N6 C36 H36 118.6 . . ?
N6 C36 C35 122.8(4) . . ?
C35 C36 H36 118.6 . . ?
N1 C1 S2 131.7(3) . . ?
C2 C1 S2 110.2(3) . . ?
C2 C1 N1 118.0(3) . . ?
N7 C41 C42 114.5(3) . . ?
N7 C41 C40 120.9(4) . . ?
C40 C41 C42 124.6(4) . . ?
O2 C12 C11 125.3(3) . . ?
O2 C12 C13 117.6(3) . . ?
C11 C12 C13 117.1(3) . . ?
N8 C46 H46 118.6 . . ?
N8 C46 C45 122.7(4) . . ?
C45 C46 H46 118.6 . . ?
C21 C20 H20 120.2 . . ?
C19 C20 C21 119.6(4) . . ?
C19 C20 H20 120.2 . . ?
C12 C13 H13 118.7 . . ?
C14 C13 C12 122.7(4) . . ?
C14 C13 H13 118.7 . . ?
C4 C9 H9 119.0 . . ?
C8 C9 C4 122.0(4) . . ?
C8 C9 H9 119.0 . . ?
C5 C6 H6 119.0 . . ?
C7 C6 C5 122.0(4) . . ?
C7 C6 H6 119.0 . . ?
N4 C26 C25 122.9(4) . . ?
N4 C26 H26 118.5 . . ?
C25 C26 H26 118.5 . . ?
C32 C33 H33 120.1 . . ?
C34 C33 C32 119.7(4) . . ?
C34 C33 H33 120.1 . . ?
N3 C17 H17 118.7 . . ?
N3 C17 C18 122.7(4) . . ?
C18 C17 H17 118.7 . . ?
C31 C30 H30 120.2 . . ?
C29 C30 C31 119.6(4) . . ?
C29 C30 H30 120.2 . . ?
C16 C15 H15 120.6 . . ?
C16 C15 C14 118.9(4) . . ?
C14 C15 H15 120.6 . . ?
C6 C7 H7 119.5 . . ?
C6 C7 C8 121.1(4) . . ?
C8 C7 H7 119.5 . . ?
C45 C44 H44 120.4 . . ?
C43 C44 H44 120.4 . . ?
C43 C44 C45 119.2(4) . . ?
C13 C14 C15 120.5(4) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C9 C8 C7 118.7(4) . . ?
C9 C8 H8 120.7 . . ?
C7 C8 H8 120.7 . . ?
C46 C45 C44 119.2(4) . . ?
C46 C45 H45 120.4 . . ?
C44 C45 H45 120.4 . . ?
C42 C43 H43 120.2 . . ?
C44 C43 C42 119.6(4) . . ?
C44 C43 H43 120.2 . . ?
C20 C19 H19 120.4 . . ?
C20 C19 C18 119.2(4) . . ?
C18 C19 H19 120.4 . . ?
N7 C37 H37 118.5 . . ?
N7 C37 C38 123.1(4) . . ?
C38 C37 H37 118.5 . . ?
N10 C52 C51 114.8(3) . . ?
N10 C52 C53 121.4(4) . . ?
C53 C52 C51 123.7(4) . . ?
N9 C51 C52 115.0(3) . . ?
N9 C51 C50 121.4(4) . . ?
C50 C51 C52 123.7(4) . . ?
N10 C56 H56 118.2 . . ?
N10 C56 C55 123.6(4) . . ?
C55 C56 H56 118.2 . . ?
N5 C27 H27 119.3 . . ?
N5 C27 C28 121.4(4) . . ?
C28 C27 H27 119.3 . . ?
N11 C57 C58 178.7(5) . . ?
C47 C48 H48 120.7 . . ?
C49 C48 H48 120.7 . . ?
C49 C48 C47 118.6(4) . . ?
C17 C18 C19 119.2(4) . . ?
C17 C18 H18 120.4 . . ?
C19 C18 H18 120.4 . . ?
C41 C40 H40 120.1 . . ?
C39 C40 C41 119.8(4) . . ?
C39 C40 H40 120.1 . . ?
C33 C34 H34 120.7 . . ?
C33 C34 C35 118.6(4) . . ?
C35 C34 H34 120.7 . . ?
C37 C38 H38 120.6 . . ?
C39 C38 C37 118.7(4) . . ?
C39 C38 H38 120.6 . . ?
C36 C35 C34 119.6(4) . . ?
C36 C35 H35 120.2 . . ?
C34 C35 H35 120.2 . . ?
N9 C47 C48 123.3(4) . . ?
N9 C47 H47 118.4 . . ?
C48 C47 H47 118.4 . . ?
C30 C29 H29 120.5 . . ?
C28 C29 C30 119.0(4) . . ?
C28 C29 H29 120.5 . . ?
C52 C53 H53 120.1 . . ?
C54 C53 C52 119.8(5) . . ?
C54 C53 H53 120.1 . . ?
C56 C55 H55 120.9 . . ?
C56 C55 C54 118.3(5) . . ?
C54 C55 H55 120.9 . . ?
C27 C28 H28 120.2 . . ?
C29 C28 C27 119.7(4) . . ?
C29 C28 H28 120.2 . . ?
C48 C49 H49 120.2 . . ?
C48 C49 C50 119.7(4) . . ?
C50 C49 H49 120.2 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C51 C50 H50 120.2 . . ?
C49 C50 C51 119.6(4) . . ?
C49 C50 H50 120.2 . . ?
C40 C39 C38 119.6(4) . . ?
C40 C39 H39 120.2 . . ?
C38 C39 H39 120.2 . . ?
C53 C54 C55 119.1(5) . . ?
C53 C54 H54 120.4 . . ?
C55 C54 H54 120.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 O1 C5 C4 -22.1(5) . . . . ?
Ru1 O1 C5 C6 160.4(3) . . . . ?
Ru1 N1 C3 S1 179.27(15) . . . . ?
Ru1 N1 C3 C4 1.6(5) . . . . ?
Ru1 N1 C1 S2 -1.6(5) . . . . ?
Ru1 N1 C1 C2 -178.8(3) . . . . ?
Ru1 N6 C32 C31 -4.8(4) . . . . ?
Ru1 N6 C32 C33 -179.6(3) . . . . ?
Ru1 N6 C36 C35 176.6(3) . . . . ?
Ru1 N5 C31 C32 5.8(4) . . . . ?
Ru1 N5 C31 C30 -176.1(3) . . . . ?
Ru1 N5 C27 C28 176.3(3) . . . . ?
Ru1 N4 C22 C21 -1.6(4) . . . . ?
Ru1 N4 C22 C23 179.3(3) . . . . ?
Ru1 N4 C26 C25 -178.6(3) . . . . ?
Ru1 N3 C21 C22 3.9(4) . . . . ?
Ru1 N3 C21 C20 -175.1(3) . . . . ?
Ru1 N3 C17 C18 173.5(3) . . . . ?
Ru2 O2 C12 C11 -4.4(5) . . . . ?
Ru2 O2 C12 C13 176.2(3) . . . . ?
Ru2 N2 C10 S2 178.44(15) . . . . ?
Ru2 N2 C10 C11 -2.9(5) . . . . ?
Ru2 N2 C2 S1 -0.1(5) . . . . ?
Ru2 N2 C2 C1 -177.6(2) . . . . ?
Ru2 N8 C42 C41 0.2(4) . . . . ?
Ru2 N8 C42 C43 -178.9(3) . . . . ?
Ru2 N8 C46 C45 178.8(3) . . . . ?
Ru2 N7 C41 C42 -2.3(4) . . . . ?
Ru2 N7 C41 C40 179.6(3) . . . . ?
Ru2 N7 C37 C38 -179.7(3) . . . . ?
Ru2 N9 C51 C52 3.6(5) . . . . ?
Ru2 N9 C51 C50 -177.2(4) . . . . ?
Ru2 N9 C47 C48 176.1(3) . . . . ?
Ru2 N10 C52 C51 -1.8(5) . . . . ?
Ru2 N10 C52 C53 -179.9(4) . . . . ?
Ru2 N10 C56 C55 176.7(4) . . . . ?
S1 C2 C1 S2 -178.68(18) . . . . ?
S1 C2 C1 N1 -0.9(4) . . . . ?
O1 C5 C6 C7 -177.9(4) . . . . ?
O2 C12 C13 C14 -178.9(4) . . . . ?
N2 C2 C1 S2 -0.5(4) . . . . ?
N2 C2 C1 N1 177.2(3) . . . . ?
N8 C42 C41 N7 1.3(5) . . . . ?
N8 C42 C41 C40 179.4(4) . . . . ?
N8 C42 C43 C44 -0.4(6) . . . . ?
N8 C46 C45 C44 1.0(6) . . . . ?
N6 C32 C31 N5 -0.7(4) . . . . ?
N6 C32 C31 C30 -178.7(4) . . . . ?
N6 C32 C33 C34 3.2(6) . . . . ?
N6 C36 C35 C34 2.6(6) . . . . ?
N5 C31 C30 C29 -0.4(6) . . . . ?
N5 C27 C28 C29 -0.6(6) . . . . ?
N7 C41 C40 C39 -0.5(6) . . . . ?
N7 C37 C38 C39 0.9(7) . . . . ?
N4 C22 C21 N3 -1.5(5) . . . . ?
N4 C22 C21 C20 177.5(3) . . . . ?
N4 C22 C23 C24 -0.4(6) . . . . ?
N9 C51 C50 C49 0.9(8) . . . . ?
N3 C21 C20 C19 0.9(6) . . . . ?
N3 C17 C18 C19 1.4(6) . . . . ?
N10 C52 C51 N9 -1.2(6) . . . . ?
N10 C52 C51 C50 179.6(4) . . . . ?
N10 C52 C53 C54 2.6(8) . . . . ?
N10 C56 C55 C54 3.2(8) . . . . ?
C22 N4 C26 C25 1.4(6) . . . . ?
C22 C21 C20 C19 -178.1(4) . . . . ?
C22 C23 C24 C25 0.9(6) . . . . ?
C11 C16 C15 C14 2.1(6) . . . . ?
C11 C12 C13 C14 1.7(6) . . . . ?
C10 S2 C1 N1 -176.6(4) . . . . ?
C10 S2 C1 C2 0.8(3) . . . . ?
C10 N2 C2 S1 177.4(3) . . . . ?
C10 N2 C2 C1 -0.2(4) . . . . ?
C10 C11 C16 C15 177.9(4) . . . . ?
C10 C11 C12 O2 0.9(6) . . . . ?
C10 C11 C12 C13 -179.8(3) . . . . ?
C4 C5 C6 C7 4.4(6) . . . . ?
C4 C9 C8 C7 0.7(7) . . . . ?
C3 S1 C2 N2 -177.2(4) . . . . ?
C3 S1 C2 C1 0.5(3) . . . . ?
C3 N1 C1 S2 178.1(3) . . . . ?
C3 N1 C1 C2 0.9(5) . . . . ?
C3 C4 C5 O1 -5.7(6) . . . . ?
C3 C4 C5 C6 171.8(3) . . . . ?
C3 C4 C9 C8 -174.3(4) . . . . ?
C42 N8 C46 C45 -3.8(5) . . . . ?
C42 C41 C40 C39 -178.4(4) . . . . ?
C2 S1 C3 N1 0.0(3) . . . . ?
C2 S1 C3 C4 177.9(3) . . . . ?
C2 N2 C10 S2 0.8(4) . . . . ?
C2 N2 C10 C11 179.5(3) . . . . ?
C32 N6 C36 C35 -2.9(5) . . . . ?
C32 C31 C30 C29 177.4(4) . . . . ?
C32 C33 C34 C35 -3.4(6) . . . . ?
C21 N3 C17 C18 -1.8(6) . . . . ?
C21 C22 C23 C24 -179.4(4) . . . . ?
C21 C20 C19 C18 -1.3(6) . . . . ?
C5 C4 C3 S1 -161.0(3) . . . . ?
C5 C4 C3 N1 16.6(6) . . . . ?
C5 C4 C9 C8 2.5(6) . . . . ?
C5 C6 C7 C8 -1.3(7) . . . . ?
C16 C11 C10 S2 1.2(4) . . . . ?
C16 C11 C10 N2 -177.4(3) . . . . ?
C16 C11 C12 O2 -178.6(3) . . . . ?
C16 C11 C12 C13 0.8(5) . . . . ?
C16 C15 C14 C13 0.4(6) . . . . ?
C23 C22 C21 N3 177.5(3) . . . . ?
C23 C22 C21 C20 -3.4(6) . . . . ?
C24 C25 C26 N4 -0.9(6) . . . . ?
C31 N5 C27 C28 -0.5(6) . . . . ?
C31 C32 C33 C34 -171.2(3) . . . . ?
C31 C30 C29 C28 -0.7(7) . . . . ?
C36 N6 C32 C31 174.8(3) . . . . ?
C36 N6 C32 C33 -0.1(5) . . . . ?
C1 S2 C10 N2 -0.9(3) . . . . ?
C1 S2 C10 C11 -179.8(3) . . . . ?
C1 N1 C3 S1 -0.5(4) . . . . ?
C1 N1 C3 C4 -178.1(3) . . . . ?
C41 N7 C37 C38 -0.3(6) . . . . ?
C41 C42 C43 C44 -179.5(4) . . . . ?
C41 C40 C39 C38 1.1(7) . . . . ?
C12 C11 C10 S2 -178.2(3) . . . . ?
C12 C11 C10 N2 3.1(6) . . . . ?
C12 C11 C16 C15 -2.7(6) . . . . ?
C12 C13 C14 C15 -2.3(7) . . . . ?
C46 N8 C42 C41 -177.3(3) . . . . ?
C46 N8 C42 C43 3.5(5) . . . . ?
C20 C19 C18 C17 0.2(6) . . . . ?
C9 C4 C3 S1 15.7(5) . . . . ?
C9 C4 C3 N1 -166.7(4) . . . . ?
C9 C4 C5 O1 177.6(4) . . . . ?
C9 C4 C5 C6 -4.8(5) . . . . ?
C6 C7 C8 C9 -1.3(7) . . . . ?
C26 N4 C22 C21 178.4(3) . . . . ?
C26 N4 C22 C23 -0.7(5) . . . . ?
C26 C25 C24 C23 -0.3(6) . . . . ?
C33 C32 C31 N5 174.0(3) . . . . ?
C33 C32 C31 C30 -3.9(6) . . . . ?
C33 C34 C35 C36 0.6(6) . . . . ?
C17 N3 C21 C22 179.7(3) . . . . ?
C17 N3 C21 C20 0.6(5) . . . . ?
C30 C29 C28 C27 1.1(7) . . . . ?
C45 C44 C43 C42 -2.4(6) . . . . ?
C43 C42 C41 N7 -179.6(3) . . . . ?
C43 C42 C41 C40 -1.5(6) . . . . ?
C43 C44 C45 C46 2.2(6) . . . . ?
C37 N7 C41 C42 178.3(3) . . . . ?
C37 N7 C41 C40 0.1(5) . . . . ?
C37 C38 C39 C40 -1.3(7) . . . . ?
C52 N10 C56 C55 -1.5(7) . . . . ?
C52 C51 C50 C49 -180.0(5) . . . . ?
C52 C53 C54 C55 -0.9(9) . . . . ?
C51 N9 C47 C48 1.8(6) . . . . ?
C51 C52 C53 C54 -175.2(5) . . . . ?
C56 N10 C52 C51 176.6(4) . . . . ?
C56 N10 C52 C53 -1.5(6) . . . . ?
C56 C55 C54 C53 -1.9(9) . . . . ?
C27 N5 C31 C32 -177.1(3) . . . . ?
C27 N5 C31 C30 1.0(5) . . . . ?
C48 C49 C50 C51 1.0(8) . . . . ?
C47 N9 C51 C52 178.6(4) . . . . ?
C47 N9 C51 C50 -2.2(6) . . . . ?
C47 C48 C49 C50 -1.4(8) . . . . ?
C53 C52 C51 N9 176.8(4) . . . . ?
C53 C52 C51 C50 -2.4(8) . . . . ?
C49 C48 C47 N9 0.0(7) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.360 0.807 0.357 112.7 38.8 'ONE ACETONITRILE.'
2 0.640 0.193 0.643 112.7 38.8 'ONE ACETONITRILE.'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.167
_oxdiff_exptl_absorpt_empirical_full_min 0.838
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_[4](ClO4)2
_database_code_depnum_ccdc_archive 'CCDC 2209980'
loop_
_audit_author_name
_audit_author_address
'Suman Dhara'
;Graduate student
India
;
_audit_update_record             
;
2022-09-28 deposited with the CCDC.	2023-05-10 downloaded from the CCDC.
;
_audit_creation_date             2022-09-26
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H44 N14 O2 Os2 S2, 2(Cl O4)'
_chemical_formula_sum            'C60 H44 Cl2 N14 O10 Os2 S2'
_chemical_formula_weight         1636.51
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Os Os -1.2165 7.6030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.4463(5)
_cell_length_b                   11.9209(6)
_cell_length_c                   13.9309(8)
_cell_angle_alpha                69.494(5)
_cell_angle_beta                 75.258(4)
_cell_angle_gamma                66.084(5)
_cell_volume                     1472.50(15)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    12337
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      24.9760
_cell_measurement_theta_min      1.9410
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.546
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70819
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark brown'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.845
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.38
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            48607
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.574
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ   -349.73  10.27   0.50    3.00   6.61  -9.84 -31.50    --   720
  2  ω    -65.46   0.04   0.50    3.00    --  -19.34  94.56 145.16  131
  3  ω    -60.89   0.11   0.50    3.00    --  -14.77  94.56 -34.84  122
  4  ω   -100.81  15.69   0.50    3.00    --   -9.84 -59.25  20.08  233
  5  φ    -10.27 349.73   0.50    3.00  81.02  -9.84  31.50    --   720
  6  ω    -65.46   0.04   0.50    3.00    --  -19.34  94.56  73.16  131
  7  ω   -100.81  15.69   0.50    3.00    --   -9.84 -59.25-123.92  233
  8  ω    -65.46   0.04   0.50    3.00    --  -19.34  94.56   1.16  131
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0362568000
_diffrn_orient_matrix_UB_12      0.0393153000
_diffrn_orient_matrix_UB_13      0.0336905000
_diffrn_orient_matrix_UB_21      -0.0145384000
_diffrn_orient_matrix_UB_22      -0.0524272000
_diffrn_orient_matrix_UB_23      0.0386450000
_diffrn_orient_matrix_UB_31      0.0639369000
_diffrn_orient_matrix_UB_32      -0.0173635000
_diffrn_orient_matrix_UB_33      0.0194526000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4779
_reflns_number_total             5191
_reflns_odcompleteness_completeness 79.14
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     36.96
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_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         0.710
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         5191
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0258
_refine_ls_R_factor_gt           0.0217
_refine_ls_restrained_S_all      1.048
_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)+(0.0175P)²+1.4265P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0471
_refine_ls_wR_factor_ref         0.0492
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C20(H20), C19(H19), C6(H6), C11(H11), C10(H10), C9(H9), C23(H23),
 C15(H15), C21(H21), C18(H18), C12(H12), C16(H16), C30(H30), C26(H26), C17(H17),
  C8(H8), C7(H7), C22(H22), C29(H29), C28(H28), C27(H27)
;
_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
Os1 Os 0.37382(2) 0.26375(2) 0.72422(2) 0.02868(5) Uani 1 1 d . . . . .
S1 S 0.28856(9) 0.59863(9) 0.52641(8) 0.0415(2) Uani 1 1 d . . . . .
Cl03 Cl 0.47632(16) 0.71943(13) 0.69913(10) 0.0702(4) Uani 1 1 d . . . . .
O1 O 0.5433(2) 0.1006(2) 0.73589(19) 0.0388(6) Uani 1 1 d . . . . .
N4 N 0.1874(3) 0.4047(3) 0.7000(2) 0.0311(7) Uani 1 1 d . . . . .
N5 N 0.4461(3) 0.2897(3) 0.8358(2) 0.0350(7) Uani 1 1 d . . . . .
N1 N 0.4964(3) 0.3557(3) 0.5996(2) 0.0290(6) Uani 1 1 d . . . . .
N7 N 0.2880(3) 0.1721(3) 0.8546(2) 0.0350(7) Uani 1 1 d . . . . .
N3 N 0.1209(3) 0.4168(3) 0.6269(2) 0.0375(7) Uani 1 1 d . . . . .
N2 N 0.3036(3) 0.2248(3) 0.6193(2) 0.0327(7) Uani 1 1 d . . . . .
N6 N 0.3266(3) 0.1510(3) 0.9428(2) 0.0454(8) Uani 1 1 d . . . . .
C3 C 0.7264(4) 0.1733(3) 0.6200(3) 0.0355(8) Uani 1 1 d . . . . .
O2 O 0.3848(4) 0.6739(4) 0.7832(3) 0.0866(12) Uani 1 1 d . . . . .
C1 C 0.4508(3) 0.4794(3) 0.5353(3) 0.0303(8) Uani 1 1 d . . . . .
C4 C 0.6756(3) 0.0802(3) 0.6932(3) 0.0308(8) Uani 1 1 d . . . . .
C14 C 0.1014(4) 0.4882(3) 0.7643(3) 0.0354(8) Uani 1 1 d . . . . .
C2 C 0.6353(4) 0.3023(3) 0.5744(3) 0.0328(8) Uani 1 1 d . . . . .
C5 C 0.7710(4) -0.0457(3) 0.7237(3) 0.0375(9) Uani 1 1 d . . . . .
H5 H 0.736933 -0.110476 0.770899 0.045 Uiso 1 1 calc R . . . .
O3 O 0.5268(5) 0.7988(4) 0.7218(3) 0.0961(13) Uani 1 1 d . . . . .
C13 C 0.1878(4) 0.3209(3) 0.5796(3) 0.0363(9) Uani 1 1 d . . . . .
C24 C 0.4175(4) 0.2133(4) 0.9326(3) 0.0432(10) Uani 1 1 d . . . . .
C20 C 0.5214(4) 0.3623(4) 0.8266(3) 0.0436(10) Uani 1 1 d . . . . .
H20 H 0.541988 0.415836 0.760336 0.052 Uiso 1 1 calc R . . . .
C19 C 0.1635(4) 0.5366(4) 0.8090(3) 0.0409(9) Uani 1 1 d . . . . .
H19 H 0.262938 0.516947 0.796338 0.049 Uiso 1 1 calc R . . . .
C25 C 0.1795(4) 0.1227(4) 0.8615(3) 0.0403(9) Uani 1 1 d . . . . .
C6 C 0.9113(4) -0.0766(4) 0.6869(3) 0.0466(10) Uani 1 1 d . . . . .
H6 H 0.973571 -0.162417 0.708042 0.056 Uiso 1 1 calc R . . . .
C11 C 0.1934(5) 0.2122(5) 0.4643(3) 0.0545(11) Uani 1 1 d . . . . .
H11 H 0.159533 0.208893 0.408564 0.065 Uiso 1 1 calc R . . . .
C10 C 0.3039(4) 0.1106(4) 0.5097(3) 0.0511(11) Uani 1 1 d . . . . .
H10 H 0.342473 0.034581 0.488347 0.061 Uiso 1 1 calc R . . . .
C9 C 0.3580(4) 0.1194(4) 0.5859(3) 0.0432(9) Uani 1 1 d . . . . .
H9 H 0.435530 0.049698 0.615628 0.052 Uiso 1 1 calc R . . . .
C23 C 0.4682(4) 0.2067(5) 1.0177(3) 0.0566(12) Uani 1 1 d . . . . .
H23 H 0.450872 0.150125 1.083127 0.068 Uiso 1 1 calc R . . . .
C15 C -0.0454(4) 0.5182(4) 0.7819(3) 0.0469(10) Uani 1 1 d . . . . .
H15 H -0.088705 0.486519 0.750027 0.056 Uiso 1 1 calc R . . . .
C21 C 0.5696(4) 0.3616(4) 0.9098(4) 0.0541(11) Uani 1 1 d . . . . .
H21 H 0.620857 0.415388 0.901088 0.065 Uiso 1 1 calc R . . . .
C18 C 0.0809(5) 0.6136(4) 0.8721(3) 0.0520(11) Uani 1 1 d . . . . .
H18 H 0.123241 0.648223 0.902015 0.062 Uiso 1 1 calc R . . . .
C12 C 0.1328(4) 0.3181(4) 0.5002(3) 0.0488(10) Uani 1 1 d . . . . .
H12 H 0.054819 0.388006 0.471215 0.059 Uiso 1 1 calc R . . . .
C16 C -0.1257(5) 0.5942(4) 0.8460(4) 0.0572(12) Uani 1 1 d . . . . .
H16 H -0.225200 0.614825 0.858510 0.069 Uiso 1 1 calc R . . . .
C30 C 0.2140(5) 0.0193(4) 0.8258(3) 0.0552(11) Uani 1 1 d . . . . .
H30 H 0.308771 -0.022098 0.799721 0.066 Uiso 1 1 calc R . . . .
C26 C 0.0425(4) 0.1859(5) 0.8983(4) 0.0597(12) Uani 1 1 d . . . . .
H26 H 0.020146 0.257542 0.922795 0.072 Uiso 1 1 calc R . . . .
C17 C -0.0636(5) 0.6406(4) 0.8921(3) 0.0590(12) Uani 1 1 d . . . . .
H17 H -0.119931 0.691147 0.937675 0.071 Uiso 1 1 calc R . . . .
C8 C 0.8726(4) 0.1383(4) 0.5861(4) 0.0620(14) Uani 1 1 d . . . . .
H8 H 0.908904 0.201586 0.538889 0.074 Uiso 1 1 calc R . . . .
C7 C 0.9637(4) 0.0166(4) 0.6189(4) 0.0623(14) Uani 1 1 d . . . . .
H7 H 1.061971 -0.004205 0.595347 0.075 Uiso 1 1 calc R . . . .
C22 C 0.5432(5) 0.2819(5) 1.0069(4) 0.0634(13) Uani 1 1 d . . . . .
H22 H 0.576981 0.279876 1.064896 0.076 Uiso 1 1 calc R . . . .
C29 C 0.1077(6) -0.0241(6) 0.8285(4) 0.0740(15) Uani 1 1 d . . . . .
H29 H 0.130192 -0.096991 0.805652 0.089 Uiso 1 1 calc R . . . .
C28 C -0.0288(6) 0.0374(7) 0.8638(5) 0.0830(18) Uani 1 1 d . . . . .
H28 H -0.100890 0.007749 0.864440 0.100 Uiso 1 1 calc R . . . .
C27 C -0.0628(5) 0.1413(6) 0.8983(4) 0.0787(17) Uani 1 1 d . . . . .
H27 H -0.158244 0.183616 0.922450 0.094 Uiso 1 1 calc R . . . .
O5 O 0.5811(7) 0.6194(5) 0.6694(6) 0.215(4) Uani 1 1 d . . . . .
O4 O 0.4038(10) 0.7943(7) 0.6138(5) 0.216(4) 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
Os1 O1 2.019(2) . ?
Os1 N4 2.003(3) . ?
Os1 N5 2.051(3) . ?
Os1 N1 2.128(3) . ?
Os1 N7 1.968(3) . ?
Os1 N2 2.047(3) . ?
S1 C1 1.714(3) . ?
S1 C2 1.741(3) 2_666 ?
Cl03 O2 1.409(4) . ?
Cl03 O3 1.404(4) . ?
Cl03 O5 1.359(5) . ?
Cl03 O4 1.397(6) . ?
O1 C4 1.316(4) . ?
N4 N3 1.309(4) . ?
N4 C14 1.446(5) . ?
N5 C24 1.375(5) . ?
N5 C20 1.345(5) . ?
N1 C1 1.389(4) . ?
N1 C2 1.335(4) . ?
N7 N6 1.299(4) . ?
N7 C25 1.445(5) . ?
N3 C13 1.370(5) . ?
N2 C13 1.362(4) . ?
N2 C9 1.346(5) . ?
N6 C24 1.379(5) . ?
C3 C4 1.401(5) . ?
C3 C2 1.453(5) . ?
C3 C8 1.409(5) . ?
C1 C1 1.349(7) 2_666 ?
C4 C5 1.408(5) . ?
C14 C19 1.380(5) . ?
C14 C15 1.402(5) . ?
C5 C6 1.364(5) . ?
C13 C12 1.387(5) . ?
C24 C23 1.383(5) . ?
C20 C21 1.373(6) . ?
C19 C18 1.377(6) . ?
C25 C30 1.370(6) . ?
C25 C26 1.379(6) . ?
C6 C7 1.387(6) . ?
C11 C10 1.379(6) . ?
C11 C12 1.369(6) . ?
C10 C9 1.375(6) . ?
C23 C22 1.362(7) . ?
C15 C16 1.375(6) . ?
C21 C22 1.389(6) . ?
C18 C17 1.384(6) . ?
C16 C17 1.376(7) . ?
C30 C29 1.390(6) . ?
C26 C27 1.402(7) . ?
C8 C7 1.363(6) . ?
C29 C28 1.364(8) . ?
C28 C27 1.365(8) . ?

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 Os1 N5 85.78(11) . . ?
O1 Os1 N1 88.04(10) . . ?
O1 Os1 N2 91.50(11) . . ?
N4 Os1 O1 166.69(11) . . ?
N4 Os1 N5 106.42(12) . . ?
N4 Os1 N1 96.19(11) . . ?
N4 Os1 N2 76.02(12) . . ?
N5 Os1 N1 94.14(11) . . ?
N7 Os1 O1 86.58(10) . . ?
N7 Os1 N4 91.12(11) . . ?
N7 Os1 N5 76.25(12) . . ?
N7 Os1 N1 169.31(11) . . ?
N7 Os1 N2 100.55(12) . . ?
N2 Os1 N5 175.90(11) . . ?
N2 Os1 N1 88.81(11) . . ?
C1 S1 C2 89.61(16) . 2_666 ?
O3 Cl03 O2 111.4(2) . . ?
O5 Cl03 O2 109.7(3) . . ?
O5 Cl03 O3 113.2(4) . . ?
O5 Cl03 O4 106.0(5) . . ?
O4 Cl03 O2 110.1(4) . . ?
O4 Cl03 O3 106.2(3) . . ?
C4 O1 Os1 130.9(2) . . ?
N3 N4 Os1 119.7(2) . . ?
N3 N4 C14 112.1(3) . . ?
C14 N4 Os1 127.5(2) . . ?
C24 N5 Os1 112.1(3) . . ?
C20 N5 Os1 129.9(3) . . ?
C20 N5 C24 117.8(3) . . ?
C1 N1 Os1 127.4(2) . . ?
C2 N1 Os1 123.9(2) . . ?
C2 N1 C1 108.7(3) . . ?
N6 N7 Os1 121.4(2) . . ?
N6 N7 C25 114.5(3) . . ?
C25 N7 Os1 124.1(2) . . ?
N4 N3 C13 112.7(3) . . ?
C13 N2 Os1 113.4(2) . . ?
C9 N2 Os1 128.3(3) . . ?
C9 N2 C13 118.3(3) . . ?
N7 N6 C24 111.6(3) . . ?
C4 C3 C2 123.3(3) . . ?
C4 C3 C8 118.2(3) . . ?
C8 C3 C2 118.5(3) . . ?
N1 C1 S1 132.8(3) . . ?
C1 C1 S1 109.9(3) 2_666 . ?
C1 C1 N1 117.3(4) 2_666 . ?
O1 C4 C3 124.9(3) . . ?
O1 C4 C5 116.5(3) . . ?
C3 C4 C5 118.6(3) . . ?
C19 C14 N4 120.3(3) . . ?
C19 C14 C15 120.3(4) . . ?
C15 C14 N4 119.4(3) . . ?
N1 C2 S1 114.5(2) . 2_666 ?
N1 C2 C3 127.6(3) . . ?
C3 C2 S1 117.9(3) . 2_666 ?
C6 C5 C4 121.3(3) . . ?
N3 C13 C12 120.9(3) . . ?
N2 C13 N3 116.9(3) . . ?
N2 C13 C12 122.0(4) . . ?
N5 C24 N6 117.0(3) . . ?
N5 C24 C23 121.8(4) . . ?
N6 C24 C23 121.0(4) . . ?
N5 C20 C21 122.1(4) . . ?
C18 C19 C14 119.7(4) . . ?
C30 C25 N7 119.2(3) . . ?
C30 C25 C26 121.9(4) . . ?
C26 C25 N7 118.8(4) . . ?
C5 C6 C7 120.3(4) . . ?
C12 C11 C10 119.5(4) . . ?
C9 C10 C11 119.8(4) . . ?
N2 C9 C10 121.5(4) . . ?
C22 C23 C24 119.4(4) . . ?
C16 C15 C14 119.0(4) . . ?
C20 C21 C22 119.7(4) . . ?
C19 C18 C17 120.2(4) . . ?
C11 C12 C13 118.5(4) . . ?
C15 C16 C17 120.8(4) . . ?
C25 C30 C29 118.8(5) . . ?
C25 C26 C27 118.0(5) . . ?
C16 C17 C18 119.9(4) . . ?
C7 C8 C3 122.1(4) . . ?
C8 C7 C6 119.3(4) . . ?
C23 C22 C21 119.0(4) . . ?
C28 C29 C30 120.4(5) . . ?
C29 C28 C27 120.6(5) . . ?
C28 C27 C26 120.4(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.938
_oxdiff_exptl_absorpt_empirical_full_min 0.732
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_[2](ClO4)2
_database_code_depnum_ccdc_archive 'CCDC 2209978'
loop_
_audit_author_name
_audit_author_address
'Suman Dhara'
;Graduate student
India
;
_audit_update_record             
;
2022-09-28 deposited with the CCDC.	2023-05-10 downloaded from the CCDC.
;
_audit_creation_date             2022-09-26
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H44 N14 O2 Ru2 S2, 2(Cl O4)'
_chemical_formula_sum            'C60 H44 Cl2 N14 O10 Ru2 S2'
_chemical_formula_weight         1458.25
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   37.6353(10)
_cell_length_b                   37.6353(10)
_cell_length_c                   11.4038(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     13988.5(8)
_cell_formula_units_Z            9
_cell_measurement_reflns_used    14113
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      23.1240
_cell_measurement_theta_min      1.8630
_shelx_estimated_absorpt_T_max   0.736
_shelx_estimated_absorpt_T_min   0.697
_exptl_absorpt_coefficient_mu    0.709
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59793
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark brown'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6624
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.46
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0717
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            68114
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.992
_diffrn_reflns_theta_max         24.992
_diffrn_reflns_theta_min         1.874
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.72  16.28   0.50    2.00    --  -15.82 -59.25 173.08  264
  2  ω    -68.38   0.12   0.50    2.00    --  -15.82  94.56   1.16  137
  3  ω   -115.72  16.28   0.50    2.00    --  -15.82 -59.25  71.08  264
  4  ω   -115.73  16.27   0.50    2.00    --  -15.82 -59.25-135.92  264
  5  φ    -38.01 130.99   0.50    2.00  13.01 -15.82 -31.50    --   338
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0065952000
_diffrn_orient_matrix_UB_12      0.0187599000
_diffrn_orient_matrix_UB_13      -0.0301356000
_diffrn_orient_matrix_UB_21      0.0191030000
_diffrn_orient_matrix_UB_22      0.0012913000
_diffrn_orient_matrix_UB_23      -0.0120472000
_diffrn_orient_matrix_UB_31      -0.0080715000
_diffrn_orient_matrix_UB_32      -0.0109538000
_diffrn_orient_matrix_UB_33      -0.0530608000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4068
_reflns_number_total             5484
_reflns_odcompleteness_completeness 92.52
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     33.33
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_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         0.526
_refine_diff_density_min         -0.840
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         5484
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0507
_refine_ls_restrained_S_all      1.033
_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)+(0.0712P)²+54.4790P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1307
_refine_ls_wR_factor_ref         0.1456
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C22(H22), C12(H12), C9(H9), C6(H6), C11(H11), C23(H23), C10(H10),
 C20(H20), C4(H4), C19(H19), C5(H5), C21(H21), C15(H15), C30(H30), C18(H18),
 C16(H16), C28(H28), C29(H29), C26(H26), C27(H27), C17(H17)
;
_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 0.51296(2) 0.58473(2) 0.70008(3) 0.05271(17) Uani 1 1 d . . . . .
S1 S 0.44700(4) 0.50179(4) 0.47273(10) 0.0543(3) Uani 1 1 d . . . . .
Cl1 Cl 0.48177(4) 0.43628(5) 0.79938(12) 0.0721(4) Uani 1 1 d . . . . .
O1 O 0.55487(10) 0.58670(10) 0.8135(3) 0.0547(8) Uani 1 1 d . . . . .
N2 N 0.56124(12) 0.63057(11) 0.6123(3) 0.0531(10) Uani 1 1 d . . . . .
N1 N 0.51985(12) 0.53960(10) 0.6092(3) 0.0524(10) Uani 1 1 d . . . . .
O5 O 0.45815(12) 0.42704(12) 0.9051(3) 0.0777(11) Uani 1 1 d . . . . .
N5 N 0.46598(12) 0.54125(12) 0.7975(3) 0.0555(10) Uani 1 1 d . . . . .
N3 N 0.55222(13) 0.67010(12) 0.7553(3) 0.0586(10) Uani 1 1 d . . . . .
N4 N 0.51997(13) 0.63503(12) 0.7787(3) 0.0559(10) Uani 1 1 d . . . . .
N7 N 0.46222(14) 0.58053(12) 0.6249(3) 0.0594(11) Uani 1 1 d . . . . .
N6 N 0.42649(14) 0.55798(13) 0.6724(4) 0.0647(11) Uani 1 1 d . . . . .
C13 C 0.57640(16) 0.66709(14) 0.6690(4) 0.0546(12) Uani 1 1 d . . . . .
C8 C 0.58647(15) 0.58168(14) 0.7909(4) 0.0510(11) Uani 1 1 d . . . . .
C2 C 0.55355(15) 0.53587(14) 0.6188(4) 0.0511(11) Uani 1 1 d . . . . .
C7 C 0.61985(16) 0.59900(15) 0.8682(4) 0.0603(13) Uani 1 1 d . . . . .
H7 H 0.619176 0.614435 0.933151 0.072 Uiso 1 1 calc R . . . .
O3 O 0.46049(14) 0.4365(2) 0.7026(4) 0.1203(19) Uani 1 1 d . . . . .
C22 C 0.39623(19) 0.48930(17) 0.9238(5) 0.0751(16) Uani 1 1 d . . . . .
H22 H 0.372448 0.471501 0.967854 0.090 Uiso 1 1 calc R . . . .
C1 C 0.49368(14) 0.51181(13) 0.5263(4) 0.0497(11) Uani 1 1 d . . . . .
C12 C 0.61331(16) 0.70142(15) 0.6363(4) 0.0603(13) Uani 1 1 d . . . . .
H12 H 0.623055 0.726629 0.677072 0.072 Uiso 1 1 calc R . . . .
C3 C 0.58806(15) 0.55830(13) 0.6960(4) 0.0550(12) Uani 1 1 d . . . . .
C9 C 0.58351(17) 0.62891(15) 0.5212(4) 0.0620(14) Uani 1 1 d . . . . .
H9 H 0.573164 0.603892 0.479012 0.074 Uiso 1 1 calc R . . . .
C6 C 0.65339(17) 0.59442(17) 0.8532(5) 0.0691(15) Uani 1 1 d . . . . .
H6 H 0.675286 0.606095 0.908100 0.083 Uiso 1 1 calc R . . . .
C24 C 0.42875(16) 0.53546(15) 0.7656(4) 0.0607(13) Uani 1 1 d . . . . .
C11 C 0.63531(16) 0.69862(15) 0.5456(4) 0.0610(13) Uani 1 1 d . . . . .
H11 H 0.660627 0.721665 0.522586 0.073 Uiso 1 1 calc R . . . .
C14 C 0.49209(17) 0.63860(16) 0.8589(4) 0.0637(13) Uani 1 1 d . . . . .
C23 C 0.39290(18) 0.50972(17) 0.8273(5) 0.0703(15) Uani 1 1 d . . . . .
H23 H 0.367165 0.506336 0.803824 0.084 Uiso 1 1 calc R . . . .
C10 C 0.61999(17) 0.66142(15) 0.4874(4) 0.0642(14) Uani 1 1 d . . . . .
H10 H 0.634903 0.658669 0.424202 0.077 Uiso 1 1 calc R . . . .
C20 C 0.46789(17) 0.52082(16) 0.8916(4) 0.0630(13) Uani 1 1 d . . . . .
H20 H 0.493837 0.524595 0.914329 0.076 Uiso 1 1 calc R . . . .
C4 C 0.62319(16) 0.55499(17) 0.6809(5) 0.0680(14) Uani 1 1 d . . . . .
H4 H 0.624673 0.540058 0.615727 0.082 Uiso 1 1 calc R . . . .
C19 C 0.47804(17) 0.61245(17) 0.9553(4) 0.0678(14) Uani 1 1 d . . . . .
H19 H 0.487053 0.593333 0.969354 0.081 Uiso 1 1 calc R . . . .
C5 C 0.65539(17) 0.57262(18) 0.7572(5) 0.0749(16) Uani 1 1 d . . . . .
H5 H 0.678967 0.570041 0.744984 0.090 Uiso 1 1 calc R . . . .
C21 C 0.43389(18) 0.49463(17) 0.9565(5) 0.0687(14) Uani 1 1 d . . . . .
H21 H 0.436315 0.480538 1.022433 0.082 Uiso 1 1 calc R . . . .
C25 C 0.4606(2) 0.60746(16) 0.5368(5) 0.0748(16) Uani 1 1 d . . . . .
C15 C 0.4805(2) 0.6676(2) 0.8393(6) 0.0891(19) Uani 1 1 d . . . . .
H15 H 0.491001 0.685899 0.774559 0.107 Uiso 1 1 calc R . . . .
C30 C 0.4826(2) 0.61408(17) 0.4346(5) 0.086(2) Uani 1 1 d . . . . .
H30 H 0.498877 0.601615 0.422441 0.103 Uiso 1 1 calc R . . . .
C18 C 0.4504(2) 0.6152(2) 1.0306(5) 0.0833(18) Uani 1 1 d . . . . .
H18 H 0.440294 0.597699 1.097157 0.100 Uiso 1 1 calc R . . . .
C16 C 0.4528(3) 0.6694(3) 0.9176(7) 0.118(3) Uani 1 1 d . . . . .
H16 H 0.444601 0.689254 0.906420 0.141 Uiso 1 1 calc R . . . .
O2 O 0.5163(2) 0.4736(3) 0.8048(5) 0.261(6) Uani 1 1 d . . . . .
C28 C 0.4573(3) 0.6582(2) 0.3707(8) 0.123(3) Uani 1 1 d . . . . .
H28 H 0.455678 0.675252 0.312143 0.147 Uiso 1 1 calc R . . . .
C29 C 0.4804(3) 0.6396(2) 0.3491(6) 0.105(3) Uani 1 1 d . . . . .
H29 H 0.494618 0.644101 0.276863 0.126 Uiso 1 1 calc R . . . .
C26 C 0.4374(2) 0.6262(2) 0.5571(7) 0.099(2) Uani 1 1 d . . . . .
H26 H 0.422083 0.620992 0.627403 0.119 Uiso 1 1 calc R . . . .
C27 C 0.4371(3) 0.6527(2) 0.4733(9) 0.122(3) Uani 1 1 d . . . . .
H27 H 0.422590 0.666898 0.487753 0.146 Uiso 1 1 calc R . . . .
C17 C 0.4375(2) 0.6429(2) 1.0095(7) 0.105(2) Uani 1 1 d . . . . .
H17 H 0.417625 0.643555 1.059582 0.126 Uiso 1 1 calc R . . . .
O4 O 0.4930(4) 0.4083(3) 0.7870(8) 0.294(8) 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 O1 2.012(3) . ?
Ru1 N2 2.036(4) . ?
Ru1 N1 2.114(4) . ?
Ru1 N5 2.036(4) . ?
Ru1 N4 1.989(4) . ?
Ru1 N7 2.026(4) . ?
S1 C2 1.752(5) 10_666 ?
S1 C1 1.714(5) . ?
Cl1 O5 1.433(4) . ?
Cl1 O3 1.366(4) . ?
Cl1 O2 1.357(6) . ?
Cl1 O4 1.324(6) . ?
O1 C8 1.320(6) . ?
N2 C13 1.360(6) . ?
N2 C9 1.356(6) . ?
N1 C2 1.348(6) . ?
N1 C1 1.388(5) . ?
N5 C24 1.356(6) . ?
N5 C20 1.343(6) . ?
N3 N4 1.298(5) . ?
N3 C13 1.383(6) . ?
N4 C14 1.448(7) . ?
N7 N6 1.296(6) . ?
N7 C25 1.450(7) . ?
N6 C24 1.388(7) . ?
C13 C12 1.394(7) . ?
C8 C7 1.400(7) . ?
C8 C3 1.415(6) . ?
C2 C3 1.442(6) . ?
C7 C6 1.367(8) . ?
C22 C23 1.384(8) . ?
C22 C21 1.380(8) . ?
C1 C1 1.341(9) 10_666 ?
C12 C11 1.362(7) . ?
C3 C4 1.399(7) . ?
C9 C10 1.360(7) . ?
C6 C5 1.392(7) . ?
C24 C23 1.395(7) . ?
C11 C10 1.388(7) . ?
C14 C19 1.391(7) . ?
C14 C15 1.384(8) . ?
C20 C21 1.377(7) . ?
C4 C5 1.365(7) . ?
C19 C18 1.393(8) . ?
C25 C30 1.379(9) . ?
C25 C26 1.388(9) . ?
C15 C16 1.397(9) . ?
C30 C29 1.400(9) . ?
C18 C17 1.374(9) . ?
C16 C17 1.360(10) . ?
C28 C29 1.382(12) . ?
C28 C27 1.356(12) . ?
C26 C27 1.385(10) . ?

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 N2 86.21(14) . . ?
O1 Ru1 N1 86.32(14) . . ?
O1 Ru1 N5 91.64(14) . . ?
O1 Ru1 N7 164.95(15) . . ?
N2 Ru1 N1 91.36(14) . . ?
N2 Ru1 N5 176.24(15) . . ?
N5 Ru1 N1 91.59(15) . . ?
N4 Ru1 O1 86.95(15) . . ?
N4 Ru1 N2 77.16(16) . . ?
N4 Ru1 N1 167.05(16) . . ?
N4 Ru1 N5 99.66(16) . . ?
N4 Ru1 N7 86.34(16) . . ?
N7 Ru1 N2 105.37(16) . . ?
N7 Ru1 N1 102.68(15) . . ?
N7 Ru1 N5 76.24(17) . . ?
C1 S1 C2 89.2(2) . 10_666 ?
O3 Cl1 O5 112.7(3) . . ?
O2 Cl1 O5 111.7(4) . . ?
O2 Cl1 O3 107.0(5) . . ?
O4 Cl1 O5 107.6(3) . . ?
O4 Cl1 O3 109.9(6) . . ?
O4 Cl1 O2 107.8(8) . . ?
C8 O1 Ru1 128.0(3) . . ?
C13 N2 Ru1 111.6(3) . . ?
C9 N2 Ru1 130.4(3) . . ?
C9 N2 C13 117.0(4) . . ?
C2 N1 Ru1 122.9(3) . . ?
C2 N1 C1 109.1(4) . . ?
C1 N1 Ru1 127.8(3) . . ?
C24 N5 Ru1 113.3(3) . . ?
C20 N5 Ru1 128.5(4) . . ?
C20 N5 C24 118.0(4) . . ?
N4 N3 C13 112.5(4) . . ?
N3 N4 Ru1 119.1(3) . . ?
N3 N4 C14 112.8(4) . . ?
C14 N4 Ru1 128.0(3) . . ?
N6 N7 Ru1 120.2(3) . . ?
N6 N7 C25 110.8(5) . . ?
C25 N7 Ru1 127.3(4) . . ?
N7 N6 C24 111.1(4) . . ?
N2 C13 N3 117.4(4) . . ?
N2 C13 C12 122.0(5) . . ?
N3 C13 C12 120.4(4) . . ?
O1 C8 C7 118.3(4) . . ?
O1 C8 C3 124.0(4) . . ?
C7 C8 C3 117.6(5) . . ?
N1 C2 S1 113.9(3) . 10_666 ?
N1 C2 C3 127.4(4) . . ?
C3 C2 S1 118.7(4) . 10_666 ?
C6 C7 C8 122.2(5) . . ?
C21 C22 C23 120.4(5) . . ?
N1 C1 S1 132.2(4) . . ?
C1 C1 S1 111.1(4) 10_666 . ?
C1 C1 N1 116.7(6) 10_666 . ?
C11 C12 C13 119.6(5) . . ?
C8 C3 C2 121.7(5) . . ?
C4 C3 C8 119.0(4) . . ?
C4 C3 C2 119.2(4) . . ?
N2 C9 C10 123.0(4) . . ?
C7 C6 C5 119.9(5) . . ?
N5 C24 N6 118.7(5) . . ?
N5 C24 C23 122.7(5) . . ?
N6 C24 C23 118.5(5) . . ?
C12 C11 C10 118.7(5) . . ?
C19 C14 N4 118.1(5) . . ?
C15 C14 N4 120.1(5) . . ?
C15 C14 C19 121.8(6) . . ?
C22 C23 C24 117.5(5) . . ?
C9 C10 C11 119.7(5) . . ?
N5 C20 C21 122.9(5) . . ?
C5 C4 C3 121.8(5) . . ?
C14 C19 C18 118.0(6) . . ?
C4 C5 C6 119.4(5) . . ?
C20 C21 C22 118.5(5) . . ?
C30 C25 N7 118.7(6) . . ?
C30 C25 C26 121.5(6) . . ?
C26 C25 N7 119.8(6) . . ?
C14 C15 C16 118.1(6) . . ?
C25 C30 C29 118.5(7) . . ?
C17 C18 C19 120.6(6) . . ?
C17 C16 C15 120.8(7) . . ?
C27 C28 C29 121.6(8) . . ?
C28 C29 C30 119.4(8) . . ?
C27 C26 C25 119.1(8) . . ?
C28 C27 C26 119.9(9) . . ?
C16 C17 C18 120.6(7) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 -0.895 646.7 82.4 ?
2 0.333 0.667 -0.867 646.7 82.4 ?
3 0.667 0.333 -0.200 646.7 82.4 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.513
_oxdiff_exptl_absorpt_empirical_full_min 0.695
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_[3](PF6)2
_database_code_depnum_ccdc_archive 'CCDC 2209979'
loop_
_audit_author_name
_audit_author_address
'Suman Dhara'
;Graduate student
India
;
_audit_update_record             
;
2022-09-28 deposited with the CCDC.	2023-05-10 downloaded from the CCDC.
;
_audit_creation_date             2022-09-26
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H40 N10 O2 Os2 S2, 2(F6 P), C3 H6 O'
_chemical_formula_sum            'C59 H46 F12 N10 O3 Os2 P2 S2'
_chemical_formula_weight         1677.52
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Os Os -1.2165 7.6030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.5131(2)
_cell_length_b                   16.6520(3)
_cell_length_c                   18.5981(3)
_cell_angle_alpha                115.641(2)
_cell_angle_beta                 92.209(2)
_cell_angle_gamma                110.913(2)
_cell_volume                     3430.47(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    51281
_cell_measurement_temperature    110(1)
_cell_measurement_theta_max      31.6290
_cell_measurement_theta_min      1.7040
_shelx_estimated_absorpt_T_max   0.257
_shelx_estimated_absorpt_T_min   0.211
_exptl_absorpt_coefficient_mu    3.889
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.20532
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark brown'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.52
_exptl_crystal_size_min          0.48
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0826
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            127162
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.657
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      110(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ   -339.92  20.08   0.60    1.00  15.81  -9.84 -59.25    --   600
  2  ω    -65.46  -0.06   0.60    1.00    --  -19.34  94.56 145.16  109
  3  ω    -60.89   0.31   0.60    1.00    --  -14.77  94.56 -34.84  102
  4  ω   -100.81  15.59   0.60    1.00    --   -9.84 -59.25 -51.92  194
  5  ω   -100.81  15.59   0.60    1.00    --   -9.84 -59.25 164.08  194
  6  ω    -65.46  -0.06   0.60    1.00    --  -19.34  94.56  73.16  109
  7  ω   -100.81  15.59   0.60    1.00    --   -9.84 -59.25  20.08  194
  8  ω    -65.46  -0.06   0.60    1.00    --  -19.34  94.56   1.16  109
  9  φ   -349.73  10.27   0.60    1.00   6.61  -9.84 -31.50    --   600
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0429140000
_diffrn_orient_matrix_UB_12      -0.0388832000
_diffrn_orient_matrix_UB_13      0.0013357000
_diffrn_orient_matrix_UB_21      0.0361258000
_diffrn_orient_matrix_UB_22      -0.0218186000
_diffrn_orient_matrix_UB_23      0.0011151000
_diffrn_orient_matrix_UB_31      0.0136334000
_diffrn_orient_matrix_UB_32      0.0266127000
_diffrn_orient_matrix_UB_33      0.0434263000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10967
_reflns_number_total             12074
_reflns_odcompleteness_completeness 79.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     36.84
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_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         1.900
_refine_diff_density_min         -1.803
_refine_diff_density_rms         0.172
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     813
_refine_ls_number_reflns         12074
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0447
_refine_ls_restrained_S_all      1.056
_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)+(0.0267P)²+49.0071P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1030
_refine_ls_wR_factor_ref         0.1053
_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.a Aromatic/amide H refined with riding coordinates:
 C40(H40), C15(H15), C7(H7), C6(H6), C13(H13), C55(H55), C8(H8), C43(H43),
 C56(H56), C50(H50), C28(H28), C37(H37), C27(H27), C36(H36), C16(H16), C9(H9),
 C49(H49), C45(H45), C44(H44), C23(H23), C47(H47), C46(H46), C34(H34), C19(H19),
  C24(H24), C35(H35), C25(H25), C20(H20), C14(H14), C38(H38), C17(H17),
 C53(H53), C39(H39), C30(H30), C33(H33), C54(H54), C48(H48), C26(H26), C29(H29),
  C18(H18)
2.b Idealised Me refined as rotating group:
 C57(H57A,H57B,H57C), C59(H59A,H59B,H59C)
;
_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
Os2 Os 0.63514(2) 0.79774(2) 0.40590(2) 0.01431(8) Uani 1 1 d . . . . .
Os1 Os 0.61932(2) 0.32850(2) 0.08645(2) 0.01401(8) Uani 1 1 d . . . . .
S2 S 0.52108(14) 0.46142(12) 0.27253(11) 0.0192(4) Uani 1 1 d . . . . .
S1 S 0.74620(14) 0.66654(12) 0.22662(11) 0.0200(4) Uani 1 1 d . . . . .
P2 P 0.80414(16) 1.13125(14) 0.32290(12) 0.0246(4) Uani 1 1 d . . . . .
P1 P 0.82420(16) 1.07595(15) 0.80419(13) 0.0264(4) Uani 1 1 d . . . . .
F12 F 0.8397(4) 1.1247(4) 0.4022(3) 0.0351(11) Uani 1 1 d . . . . .
F11 F 0.7690(4) 1.1376(3) 0.2430(3) 0.0403(12) Uani 1 1 d . . . . .
N7 N 0.5521(4) 0.8071(4) 0.3165(3) 0.0170(12) Uani 1 1 d . . . . .
O2 O 0.4868(4) 0.7478(3) 0.4351(3) 0.0203(10) Uani 1 1 d . . . . .
F10 F 0.7473(5) 1.1999(4) 0.3728(3) 0.0494(14) Uani 1 1 d . . . . .
N10 N 0.7881(5) 0.8518(4) 0.3904(3) 0.0179(12) Uani 1 1 d . . . . .
N2 N 0.6081(4) 0.6513(4) 0.3356(3) 0.0168(12) Uani 1 1 d . . . . .
F3 F 0.9538(4) 1.1266(4) 0.8299(4) 0.0464(13) Uani 1 1 d . . . . .
N1 N 0.6610(4) 0.4766(4) 0.1636(3) 0.0151(11) Uani 1 1 d . . . . .
F6 F 0.8209(4) 1.0011(4) 0.8360(4) 0.0605(17) Uani 1 1 d . . . . .
O1 O 0.6984(4) 0.3663(3) 0.0065(3) 0.0206(10) Uani 1 1 d . . . . .
N4 N 0.5724(5) 0.1852(4) 0.0021(3) 0.0190(12) Uani 1 1 d . . . . .
F9 F 0.9138(4) 1.2248(4) 0.3477(3) 0.0407(12) Uani 1 1 d . . . . .
F5 F 0.8269(5) 1.1493(4) 0.7704(4) 0.0573(16) Uani 1 1 d . . . . .
N3 N 0.4785(5) 0.3006(4) 0.0158(3) 0.0168(12) Uani 1 1 d . . . . .
N6 N 0.7542(4) 0.3444(4) 0.1546(3) 0.0152(11) Uani 1 1 d . . . . .
N5 N 0.5528(4) 0.2807(4) 0.1637(3) 0.0160(12) Uani 1 1 d . . . . .
F4 F 0.8179(5) 1.1512(5) 0.8909(4) 0.0672(19) Uani 1 1 d . . . . .
F7 F 0.6958(5) 1.0356(4) 0.2952(4) 0.067(2) Uani 1 1 d . . . . .
O3 O 0.2202(6) 0.0666(6) 0.0086(5) 0.0574(19) Uani 1 1 d . . . . .
F8 F 0.8639(6) 1.0635(4) 0.2732(4) 0.0666(19) Uani 1 1 d . . . . .
N9 N 0.7247(5) 0.7976(4) 0.4979(3) 0.0167(12) Uani 1 1 d . . . . .
C40 C 0.4738(6) 0.9007(6) 0.2869(5) 0.0238(16) Uani 1 1 d . . . . .
H40 H 0.463475 0.959330 0.305115 0.029 Uiso 1 1 calc R . . . .
F2 F 0.8283(5) 1.0010(4) 0.7152(4) 0.0621(18) Uani 1 1 d . . . . .
C5 C 0.7720(5) 0.4511(5) 0.0207(4) 0.0175(14) Uani 1 1 d . . . . .
C15 C 0.3561(6) 0.5079(6) 0.4749(5) 0.0264(17) Uani 1 1 d . . . . .
H15 H 0.328110 0.455235 0.486975 0.032 Uiso 1 1 calc R . . . .
F1 F 0.6952(4) 1.0241(4) 0.7770(4) 0.0538(15) Uani 1 1 d . . . . .
C3 C 0.7335(5) 0.5491(5) 0.1537(4) 0.0170(14) Uani 1 1 d . . . . .
C7 C 0.9126(6) 0.5375(6) -0.0300(5) 0.0302(18) Uani 1 1 d . . . . .
H7 H 0.949825 0.536697 -0.072482 0.036 Uiso 1 1 calc R . . . .
C6 C 0.8340(6) 0.4530(5) -0.0391(4) 0.0215(15) Uani 1 1 d . . . . .
H6 H 0.819945 0.393332 -0.086987 0.026 Uiso 1 1 calc R . . . .
C13 C 0.3695(6) 0.6647(5) 0.4940(4) 0.0214(15) Uani 1 1 d . . . . .
H13 H 0.347649 0.717029 0.518212 0.026 Uiso 1 1 calc R . . . .
C51 C 0.8320(6) 0.8161(5) 0.4947(4) 0.0191(15) Uani 1 1 d . . . . .
C55 C 0.9222(6) 0.9244(5) 0.3307(5) 0.0265(17) Uani 1 1 d . . . . .
H55 H 0.941019 0.953758 0.296461 0.032 Uiso 1 1 calc R . . . .
N8 N 0.6446(4) 0.9364(4) 0.4673(3) 0.0163(12) Uani 1 1 d . . . . .
C8 C 0.9392(6) 0.6266(6) 0.0426(5) 0.0279(17) Uani 1 1 d . . . . .
H8 H 0.996576 0.685054 0.050247 0.033 Uiso 1 1 calc R . . . .
C43 C 0.5984(6) 1.0602(5) 0.4619(4) 0.0205(15) Uani 1 1 d . . . . .
H43 H 0.561855 1.079431 0.432003 0.025 Uiso 1 1 calc R . . . .
C21 C 0.4227(6) 0.2062(5) -0.0454(4) 0.0237(16) Uani 1 1 d . . . . .
C12 C 0.4455(6) 0.6695(5) 0.4439(4) 0.0197(15) Uani 1 1 d . . . . .
C56 C 0.8189(6) 0.8954(5) 0.3422(5) 0.0223(15) Uani 1 1 d . . . . .
H56 H 0.766509 0.905753 0.315909 0.027 Uiso 1 1 calc R . . . .
C50 C 0.8988(6) 0.8115(5) 0.5495(5) 0.0262(17) Uani 1 1 d . . . . .
H50 H 0.971713 0.822024 0.545137 0.031 Uiso 1 1 calc R . . . .
C28 C 0.4048(6) 0.1954(5) 0.2079(5) 0.0246(16) Uani 1 1 d . . . . .
H28 H 0.328720 0.161748 0.200795 0.029 Uiso 1 1 calc R . . . .
C37 C 0.5038(6) 0.7342(5) 0.2382(4) 0.0208(15) Uani 1 1 d . . . . .
H37 H 0.514196 0.675596 0.220391 0.025 Uiso 1 1 calc R . . . .
C4 C 0.7964(6) 0.5413(5) 0.0924(4) 0.0174(14) Uani 1 1 d . . . . .
C27 C 0.4431(6) 0.2303(5) 0.1546(4) 0.0197(15) Uani 1 1 d . . . . .
H27 H 0.392728 0.219282 0.110681 0.024 Uiso 1 1 calc R . . . .
C36 C 0.8551(6) 0.3682(6) 0.1404(5) 0.0265(17) Uani 1 1 d . . . . .
H36 H 0.866509 0.377216 0.093823 0.032 Uiso 1 1 calc R . . . .
C16 C 0.4270(6) 0.5088(5) 0.4235(4) 0.0224(15) Uani 1 1 d . . . . .
H16 H 0.446204 0.454855 0.398819 0.027 Uiso 1 1 calc R . . . .
C9 C 0.8822(6) 0.6281(5) 0.1014(5) 0.0224(15) Uani 1 1 d . . . . .
H9 H 0.899798 0.688314 0.149623 0.027 Uiso 1 1 calc R . . . .
C41 C 0.5394(6) 0.8925(5) 0.3407(4) 0.0209(15) Uani 1 1 d . . . . .
C49 C 0.8611(6) 0.7920(6) 0.6101(5) 0.0297(18) Uani 1 1 d . . . . .
H49 H 0.907209 0.789857 0.648502 0.036 Uiso 1 1 calc R . . . .
C45 C 0.7041(6) 1.0947(5) 0.5855(5) 0.0248(16) Uani 1 1 d . . . . .
H45 H 0.740955 1.137603 0.641363 0.030 Uiso 1 1 calc R . . . .
C44 C 0.6557(6) 1.1255(5) 0.5416(5) 0.0259(17) Uani 1 1 d . . . . .
H44 H 0.661798 1.190880 0.566262 0.031 Uiso 1 1 calc R . . . .
C23 C 0.4313(7) 0.0417(6) -0.1074(5) 0.0302(18) Uani 1 1 d . . . . .
H23 H 0.361642 0.010963 -0.143094 0.036 Uiso 1 1 calc R . . . .
C42 C 0.5941(5) 0.9663(5) 0.4251(4) 0.0183(14) Uani 1 1 d . . . . .
C2 C 0.6521(5) 0.6134(5) 0.2703(4) 0.0183(14) Uani 1 1 d . . . . .
C47 C 0.6895(6) 0.7792(5) 0.5577(4) 0.0196(15) Uani 1 1 d . . . . .
H47 H 0.616376 0.768099 0.561475 0.024 Uiso 1 1 calc R . . . .
C46 C 0.6981(5) 1.0006(5) 0.5467(4) 0.0182(14) Uani 1 1 d . . . . .
H46 H 0.732629 0.980078 0.576561 0.022 Uiso 1 1 calc R . . . .
C34 C 0.9284(6) 0.3683(6) 0.2595(5) 0.0291(18) Uani 1 1 d . . . . .
H34 H 0.988244 0.377752 0.295518 0.035 Uiso 1 1 calc R . . . .
C32 C 0.7395(6) 0.3289(5) 0.2209(4) 0.0186(14) Uani 1 1 d . . . . .
C1 C 0.6171(5) 0.5145(5) 0.2296(4) 0.0190(14) Uani 1 1 d . . . . .
C19 C 0.2875(7) 0.2472(7) -0.0880(5) 0.036(2) Uani 1 1 d . . . . .
H19 H 0.221616 0.228492 -0.123381 0.043 Uiso 1 1 calc R . . . .
C10 C 0.5387(5) 0.5794(5) 0.3452(4) 0.0175(14) Uani 1 1 d . . . . .
C52 C 0.8667(6) 0.8458(5) 0.4333(4) 0.0207(15) Uani 1 1 d . . . . .
C24 C 0.4910(7) -0.0116(6) -0.1113(5) 0.037(2) Uani 1 1 d . . . . .
H24 H 0.462751 -0.079324 -0.149903 0.044 Uiso 1 1 calc R . . . .
C35 C 0.9425(6) 0.3801(6) 0.1912(5) 0.0272(17) Uani 1 1 d . . . . .
H35 H 1.012308 0.396468 0.179034 0.033 Uiso 1 1 calc R . . . .
C25 C 0.5918(7) 0.0336(6) -0.0591(5) 0.0332(19) Uani 1 1 d . . . . .
H25 H 0.633743 -0.002403 -0.061896 0.040 Uiso 1 1 calc R . . . .
C20 C 0.3262(6) 0.1782(6) -0.0968(5) 0.0298(18) Uani 1 1 d . . . . .
H20 H 0.287033 0.111891 -0.137710 0.036 Uiso 1 1 calc R . . . .
C11 C 0.4716(6) 0.5871(5) 0.4065(4) 0.0190(14) Uani 1 1 d . . . . .
C14 C 0.3267(6) 0.5866(6) 0.5086(5) 0.0262(17) Uani 1 1 d . . . . .
H14 H 0.275835 0.585978 0.542431 0.031 Uiso 1 1 calc R . . . .
C38 C 0.4405(6) 0.7419(6) 0.1837(5) 0.0261(16) Uani 1 1 d . . . . .
H38 H 0.408212 0.689656 0.129408 0.031 Uiso 1 1 calc R . . . .
C17 C 0.4400(6) 0.3675(6) 0.0215(5) 0.0274(17) Uani 1 1 d . . . . .
H17 H 0.480842 0.434032 0.061377 0.033 Uiso 1 1 calc R . . . .
C53 C 0.9726(6) 0.8713(6) 0.4214(5) 0.0309(18) Uani 1 1 d . . . . .
H53 H 1.024666 0.861769 0.448774 0.037 Uiso 1 1 calc R . . . .
C39 C 0.4243(6) 0.8272(6) 0.2093(5) 0.0250(16) Uani 1 1 d . . . . .
H39 H 0.379837 0.833850 0.173299 0.030 Uiso 1 1 calc R . . . .
C31 C 0.6243(6) 0.2904(5) 0.2250(4) 0.0179(14) Uani 1 1 d . . . . .
C22 C 0.4739(6) 0.1408(5) -0.0509(4) 0.0201(15) Uani 1 1 d . . . . .
C30 C 0.5870(6) 0.2575(5) 0.2797(4) 0.0236(16) Uani 1 1 d . . . . .
H30 H 0.637446 0.268034 0.323311 0.028 Uiso 1 1 calc R . . . .
C33 C 0.8242(6) 0.3420(5) 0.2747(4) 0.0225(15) Uani 1 1 d . . . . .
H33 H 0.811908 0.333355 0.321344 0.027 Uiso 1 1 calc R . . . .
C54 C 1.0005(6) 0.9103(6) 0.3700(5) 0.0329(19) Uani 1 1 d . . . . .
H54 H 1.072025 0.927651 0.360861 0.039 Uiso 1 1 calc R . . . .
C48 C 0.7542(6) 0.7756(6) 0.6140(5) 0.0260(16) Uani 1 1 d . . . . .
H48 H 0.725667 0.761877 0.655255 0.031 Uiso 1 1 calc R . . . .
C58 C 0.1422(8) -0.0016(8) -0.0442(6) 0.043(2) Uani 1 1 d . . . . .
C26 C 0.6316(6) 0.1325(5) -0.0022(5) 0.0255(16) Uani 1 1 d . . . . .
H26 H 0.700890 0.163702 0.034153 0.031 Uiso 1 1 calc R . . . .
C29 C 0.4764(6) 0.2093(5) 0.2711(5) 0.0248(16) Uani 1 1 d . . . . .
H29 H 0.450471 0.186258 0.308359 0.030 Uiso 1 1 calc R . . . .
C18 C 0.3438(7) 0.3433(7) -0.0283(5) 0.0340(19) Uani 1 1 d . . . . .
H18 H 0.317424 0.391299 -0.021425 0.041 Uiso 1 1 calc R . . . .
C57 C 0.0623(8) 0.0154(8) -0.0894(7) 0.053(3) Uani 1 1 d . . . . .
H57A H 0.083930 0.085856 -0.067210 0.079 Uiso 1 1 calc GR . . . .
H57B H -0.010858 -0.014766 -0.082243 0.079 Uiso 1 1 calc GR . . . .
H57C H 0.062313 -0.014065 -0.147794 0.079 Uiso 1 1 calc GR . . . .
C59 C 0.1203(9) -0.1035(8) -0.0663(7) 0.056(3) Uani 1 1 d . . . . .
H59A H 0.141755 -0.133556 -0.117735 0.085 Uiso 1 1 calc GR . . . .
H59B H 0.042481 -0.140335 -0.073079 0.085 Uiso 1 1 calc GR . . . .
H59C H 0.162175 -0.104601 -0.022724 0.085 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Os2 N7 2.062(6) . ?
Os2 O2 2.071(5) . ?
Os2 N10 2.027(6) . ?
Os2 N2 2.088(5) . ?
Os2 N9 2.058(6) . ?
Os2 N8 2.037(5) . ?
Os1 N1 2.084(5) . ?
Os1 O1 2.050(5) . ?
Os1 N4 2.039(6) . ?
Os1 N3 2.052(5) . ?
Os1 N6 2.046(5) . ?
Os1 N5 2.021(6) . ?
S2 C1 1.724(7) . ?
S2 C10 1.757(7) . ?
S1 C3 1.772(7) . ?
S1 C2 1.720(7) . ?
P2 F12 1.594(5) . ?
P2 F11 1.601(5) . ?
P2 F10 1.588(5) . ?
P2 F9 1.585(5) . ?
P2 F7 1.585(6) . ?
P2 F8 1.608(6) . ?
P1 F3 1.593(5) . ?
P1 F6 1.582(5) . ?
P1 F5 1.588(6) . ?
P1 F4 1.586(6) . ?
P1 F2 1.603(6) . ?
P1 F1 1.587(5) . ?
N7 C37 1.360(9) . ?
N7 C41 1.372(9) . ?
O2 C12 1.306(9) . ?
N10 C56 1.371(9) . ?
N10 C52 1.362(9) . ?
N2 C2 1.374(9) . ?
N2 C10 1.319(9) . ?
N1 C3 1.346(9) . ?
N1 C1 1.382(9) . ?
O1 C5 1.306(8) . ?
N4 C22 1.362(9) . ?
N4 C26 1.366(9) . ?
N3 C21 1.369(9) . ?
N3 C17 1.357(9) . ?
N6 C36 1.348(9) . ?
N6 C32 1.372(9) . ?
N5 C27 1.378(9) . ?
N5 C31 1.380(9) . ?
O3 C58 1.210(12) . ?
N9 C51 1.380(9) . ?
N9 C47 1.338(9) . ?
C40 C41 1.392(10) . ?
C40 C39 1.357(11) . ?
C5 C6 1.423(10) . ?
C5 C4 1.422(9) . ?
C15 C16 1.381(10) . ?
C15 C14 1.395(11) . ?
C3 C4 1.436(10) . ?
C7 C6 1.360(11) . ?
C7 C8 1.415(11) . ?
C13 C12 1.418(10) . ?
C13 C14 1.372(11) . ?
C51 C50 1.380(10) . ?
C51 C52 1.461(10) . ?
C55 C56 1.363(11) . ?
C55 C54 1.405(11) . ?
N8 C42 1.366(9) . ?
N8 C46 1.358(9) . ?
C8 C9 1.357(11) . ?
C43 C44 1.377(11) . ?
C43 C42 1.386(10) . ?
C21 C20 1.383(11) . ?
C21 C22 1.456(11) . ?
C12 C11 1.425(9) . ?
C50 C49 1.372(11) . ?
C28 C27 1.383(10) . ?
C28 C29 1.375(11) . ?
C37 C38 1.379(10) . ?
C4 C9 1.429(10) . ?
C36 C35 1.384(10) . ?
C16 C11 1.405(10) . ?
C41 C42 1.455(10) . ?
C49 C48 1.381(11) . ?
C45 C44 1.385(11) . ?
C45 C46 1.381(10) . ?
C23 C24 1.381(12) . ?
C23 C22 1.391(10) . ?
C2 C1 1.359(10) . ?
C47 C48 1.372(10) . ?
C34 C35 1.377(11) . ?
C34 C33 1.397(11) . ?
C32 C31 1.476(10) . ?
C32 C33 1.381(10) . ?
C19 C20 1.376(12) . ?
C19 C18 1.379(12) . ?
C10 C11 1.474(10) . ?
C52 C53 1.396(11) . ?
C24 C25 1.377(12) . ?
C25 C26 1.392(10) . ?
C38 C39 1.391(11) . ?
C17 C18 1.385(11) . ?
C53 C54 1.367(12) . ?
C31 C30 1.384(10) . ?
C30 C29 1.384(11) . ?
C58 C57 1.518(13) . ?
C58 C59 1.472(14) . ?

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
N7 Os2 O2 86.6(2) . . ?
N7 Os2 N2 96.7(2) . . ?
O2 Os2 N2 87.3(2) . . ?
N10 Os2 N7 99.2(2) . . ?
N10 Os2 O2 173.6(2) . . ?
N10 Os2 N2 94.8(2) . . ?
N10 Os2 N9 78.6(2) . . ?
N10 Os2 N8 89.7(2) . . ?
N9 Os2 N7 176.4(2) . . ?
N9 Os2 O2 95.5(2) . . ?
N9 Os2 N2 86.4(2) . . ?
N8 Os2 N7 78.0(2) . . ?
N8 Os2 O2 88.8(2) . . ?
N8 Os2 N2 173.5(2) . . ?
N8 Os2 N9 99.1(2) . . ?
O1 Os1 N1 88.4(2) . . ?
O1 Os1 N3 86.8(2) . . ?
N4 Os1 N1 174.4(2) . . ?
N4 Os1 O1 88.3(2) . . ?
N4 Os1 N3 78.5(2) . . ?
N4 Os1 N6 97.4(2) . . ?
N3 Os1 N1 96.9(2) . . ?
N6 Os1 N1 87.4(2) . . ?
N6 Os1 O1 95.5(2) . . ?
N6 Os1 N3 175.2(2) . . ?
N5 Os1 N1 96.5(2) . . ?
N5 Os1 O1 172.4(2) . . ?
N5 Os1 N4 87.3(2) . . ?
N5 Os1 N3 98.3(2) . . ?
N5 Os1 N6 79.0(2) . . ?
C1 S2 C10 88.5(3) . . ?
C2 S1 C3 89.7(3) . . ?
F12 P2 F11 179.6(3) . . ?
F12 P2 F8 89.5(3) . . ?
F11 P2 F8 90.1(3) . . ?
F10 P2 F12 90.2(3) . . ?
F10 P2 F11 90.1(3) . . ?
F10 P2 F8 178.9(4) . . ?
F9 P2 F12 91.2(3) . . ?
F9 P2 F11 88.7(3) . . ?
F9 P2 F10 90.0(3) . . ?
F9 P2 F8 88.9(3) . . ?
F7 P2 F12 89.8(3) . . ?
F7 P2 F11 90.4(3) . . ?
F7 P2 F10 91.8(4) . . ?
F7 P2 F9 177.9(4) . . ?
F7 P2 F8 89.2(4) . . ?
F3 P1 F2 90.3(3) . . ?
F6 P1 F3 91.2(3) . . ?
F6 P1 F5 178.8(4) . . ?
F6 P1 F4 91.5(4) . . ?
F6 P1 F2 90.0(4) . . ?
F6 P1 F1 88.8(3) . . ?
F5 P1 F3 89.2(3) . . ?
F5 P1 F2 88.9(4) . . ?
F4 P1 F3 90.7(3) . . ?
F4 P1 F5 89.6(4) . . ?
F4 P1 F2 178.2(4) . . ?
F4 P1 F1 90.3(4) . . ?
F1 P1 F3 179.0(4) . . ?
F1 P1 F5 90.9(3) . . ?
F1 P1 F2 88.7(3) . . ?
C37 N7 Os2 125.6(5) . . ?
C37 N7 C41 118.1(6) . . ?
C41 N7 Os2 116.2(4) . . ?
C12 O2 Os2 125.8(4) . . ?
C56 N10 Os2 125.7(5) . . ?
C52 N10 Os2 116.5(5) . . ?
C52 N10 C56 117.8(6) . . ?
C2 N2 Os2 126.8(5) . . ?
C10 N2 Os2 123.5(5) . . ?
C10 N2 C2 109.6(6) . . ?
C3 N1 Os1 123.7(5) . . ?
C3 N1 C1 110.5(6) . . ?
C1 N1 Os1 125.7(4) . . ?
C5 O1 Os1 128.8(4) . . ?
C22 N4 Os1 116.3(5) . . ?
C22 N4 C26 119.6(6) . . ?
C26 N4 Os1 124.1(5) . . ?
C21 N3 Os1 115.9(5) . . ?
C17 N3 Os1 126.1(5) . . ?
C17 N3 C21 117.9(6) . . ?
C36 N6 Os1 126.3(5) . . ?
C36 N6 C32 117.5(6) . . ?
C32 N6 Os1 116.2(4) . . ?
C27 N5 Os1 125.2(5) . . ?
C27 N5 C31 117.8(6) . . ?
C31 N5 Os1 116.5(5) . . ?
C51 N9 Os2 115.0(5) . . ?
C47 N9 Os2 127.3(5) . . ?
C47 N9 C51 117.6(6) . . ?
C39 C40 C41 121.8(7) . . ?
O1 C5 C6 117.5(6) . . ?
O1 C5 C4 124.9(6) . . ?
C4 C5 C6 117.6(6) . . ?
C16 C15 C14 118.1(7) . . ?
N1 C3 S1 112.7(5) . . ?
N1 C3 C4 128.3(6) . . ?
C4 C3 S1 119.0(5) . . ?
C6 C7 C8 120.1(8) . . ?
C7 C6 C5 122.1(7) . . ?
C14 C13 C12 121.7(7) . . ?
N9 C51 C52 114.0(6) . . ?
C50 C51 N9 120.8(7) . . ?
C50 C51 C52 125.1(7) . . ?
C56 C55 C54 119.3(7) . . ?
C42 N8 Os2 117.3(5) . . ?
C46 N8 Os2 124.3(5) . . ?
C46 N8 C42 118.4(6) . . ?
C9 C8 C7 119.6(7) . . ?
C44 C43 C42 120.1(7) . . ?
N3 C21 C20 121.3(7) . . ?
N3 C21 C22 114.3(6) . . ?
C20 C21 C22 124.4(7) . . ?
O2 C12 C13 118.9(6) . . ?
O2 C12 C11 124.6(6) . . ?
C13 C12 C11 116.6(6) . . ?
C55 C56 N10 122.2(7) . . ?
C49 C50 C51 120.7(7) . . ?
C29 C28 C27 120.2(7) . . ?
N7 C37 C38 122.7(7) . . ?
C5 C4 C3 122.2(6) . . ?
C5 C4 C9 118.8(6) . . ?
C9 C4 C3 118.9(6) . . ?
N5 C27 C28 121.5(7) . . ?
N6 C36 C35 122.3(7) . . ?
C15 C16 C11 121.9(7) . . ?
C8 C9 C4 121.7(7) . . ?
N7 C41 C40 119.9(7) . . ?
N7 C41 C42 114.2(6) . . ?
C40 C41 C42 125.8(7) . . ?
C50 C49 C48 118.2(7) . . ?
C46 C45 C44 119.0(7) . . ?
C43 C44 C45 119.1(7) . . ?
C24 C23 C22 119.5(7) . . ?
N8 C42 C43 121.0(6) . . ?
N8 C42 C41 114.2(6) . . ?
C43 C42 C41 124.8(6) . . ?
N2 C2 S1 132.8(5) . . ?
C1 C2 S1 110.4(5) . . ?
C1 C2 N2 116.8(6) . . ?
N9 C47 C48 123.1(7) . . ?
N8 C46 C45 122.4(7) . . ?
C35 C34 C33 118.6(7) . . ?
N6 C32 C31 113.4(6) . . ?
N6 C32 C33 122.6(6) . . ?
C33 C32 C31 123.9(7) . . ?
N1 C1 S2 133.1(5) . . ?
C2 C1 S2 110.2(5) . . ?
C2 C1 N1 116.6(6) . . ?
C20 C19 C18 120.4(8) . . ?
N2 C10 S2 114.9(5) . . ?
N2 C10 C11 127.5(6) . . ?
C11 C10 S2 117.5(5) . . ?
N10 C52 C51 114.4(6) . . ?
N10 C52 C53 121.7(7) . . ?
C53 C52 C51 123.8(7) . . ?
C25 C24 C23 119.7(7) . . ?
C34 C35 C36 120.1(7) . . ?
C24 C25 C26 119.5(8) . . ?
C19 C20 C21 119.4(8) . . ?
C12 C11 C10 120.7(6) . . ?
C16 C11 C12 120.0(6) . . ?
C16 C11 C10 119.1(6) . . ?
C13 C14 C15 121.6(7) . . ?
C37 C38 C39 119.2(7) . . ?
N3 C17 C18 122.9(7) . . ?
C54 C53 C52 119.2(7) . . ?
C40 C39 C38 118.3(7) . . ?
N5 C31 C32 114.1(6) . . ?
N5 C31 C30 121.1(7) . . ?
C30 C31 C32 124.5(6) . . ?
N4 C22 C21 114.6(6) . . ?
N4 C22 C23 120.8(7) . . ?
C23 C22 C21 124.5(7) . . ?
C31 C30 C29 120.3(7) . . ?
C32 C33 C34 118.9(7) . . ?
C53 C54 C55 119.3(7) . . ?
C47 C48 C49 119.6(7) . . ?
O3 C58 C57 120.9(10) . . ?
O3 C58 C59 121.6(9) . . ?
C59 C58 C57 117.5(9) . . ?
N4 C26 C25 120.8(7) . . ?
C28 C29 C30 118.9(7) . . ?
C19 C18 C17 117.9(8) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.500 738.4 221.0 '2 toluene'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.433
_oxdiff_exptl_absorpt_empirical_full_min 0.480
