# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_[1](ClO4)
_database_code_depnum_ccdc_archive 'CCDC 2008484'
loop_
_audit_author_name
_audit_author_address
'Arijit Singha Hazari'
;Department of Chemistry, IIT Bombay
India
;
_audit_update_record             
;
2020-06-07 deposited with the CCDC.	2021-03-01 downloaded from the CCDC.
;
_audit_creation_date             2019-02-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C36 H24 N4 O2 Ru), 2(Cl O4), 4(C6 H6)'
_chemical_formula_sum            'C96 H72 Cl2 N8 O12 Ru2'
_chemical_formula_weight         1802.65
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C25 H32 N8 O10 Cl1 Ru1'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.1871(4)
_cell_length_b                   25.7337(6)
_cell_length_c                   19.8582(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.578(2)
_cell_angle_gamma                90
_cell_volume                     8263.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    23905
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.1490
_cell_measurement_theta_min      2.0450
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.500
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80381
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3688
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            47058
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.886
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  70.00   0.50    8.00    --  -20.00   0.00  36.00  360
  2  ω    -79.00   9.00   0.50    8.00    --  -20.00 -72.00-108.00  176
  3  ω    -53.00 -21.00   0.50    8.00    --  -20.00  72.00  36.00   64
  4  ω   -110.00-104.50   0.50    8.00    --  -20.00   0.00 -36.00   11
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0327515000
_diffrn_orient_matrix_UB_12      0.0102428000
_diffrn_orient_matrix_UB_13      0.0185396000
_diffrn_orient_matrix_UB_21      -0.0195830000
_diffrn_orient_matrix_UB_22      -0.0246580000
_diffrn_orient_matrix_UB_23      -0.0007661000
_diffrn_orient_matrix_UB_31      0.0216434000
_diffrn_orient_matrix_UB_32      -0.0068253000
_diffrn_orient_matrix_UB_33      0.0305602000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12741
_reflns_number_total             14533
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.915
_refine_diff_density_min         -0.842
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.225
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1081
_refine_ls_number_reflns         14533
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0673
_refine_ls_restrained_S_all      1.225
_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)+(0.0211P)²+42.2655P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1411
_refine_ls_wR_factor_ref         0.1465
_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:
 C30(H30), C33(H33), C34(H34), C23(H23), C8(H8), C29(H29), C35(H35), C66(H66),
 C60(H60), C64(H64), C59(H59), C6(H6), C36(H36), C61(H61), C62(H62), C28(H28),
 C27(H27), C20(H20), C54(H54), C13(H13), C53(H53), C24(H24), C56(H56), C69(H69),
  C9(H9), C65(H65), C45(H45), C55(H55), C63(H63), C17(H17), C12(H12), C18(H18),
 C25(H25), C49(H49), C4(H4), C26(H26), C72(H72), C40(H40), C71(H71), C42(H42),
 C70(H70), C11(H11), C02G(H02G), C5(H5), C41(H41), C19(H19), C44(H44), C47(H47),
  C02N(H02N), C48(H48), C02Q(H02Q), C02R(H02R), C02S(H02S), C02T(H02T),
 C73(H73), C85(H85), C74(H74), C89(H89), C77(H77), C90(H90), C78(H78), C88(H88),
  C79(H79), C76(H76), C86(H86), C84(H84), C87(H87), C82(H82), C81(H81),
 C83(H83), C75(H75), C80(H80)
;
_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 0.33901(2) 0.89581(2) 0.48970(2) 0.01830(11) Uani 1 1 d . . . . .
Ru2 Ru 0.16206(2) 0.60187(2) 0.53035(2) 0.01884(11) Uani 1 1 d . . . . .
Cl2 Cl 0.23726(8) 0.47649(5) 0.75214(7) 0.0304(3) Uani 1 1 d . . . . .
Cl1 Cl 0.24671(10) 0.66062(5) 0.25705(7) 0.0354(3) Uani 1 1 d . . . . .
O2 O 0.2910(2) 0.97033(13) 0.47812(17) 0.0230(8) Uani 1 1 d . . . . .
O1 O 0.2371(2) 0.88985(13) 0.54699(17) 0.0229(8) Uani 1 1 d . . . . .
O3 O 0.2055(2) 0.52633(13) 0.54004(17) 0.0220(8) Uani 1 1 d . . . . .
O4 O 0.2675(2) 0.60736(13) 0.47718(17) 0.0225(8) Uani 1 1 d . . . . .
N3 N 0.3639(2) 0.81909(16) 0.5003(2) 0.0211(9) Uani 1 1 d . . . . .
N1 N 0.4157(3) 0.92150(15) 0.5676(2) 0.0202(9) Uani 1 1 d . . . . .
N2 N 0.4445(3) 0.90899(16) 0.4411(2) 0.0214(9) Uani 1 1 d . . . . .
N6 N 0.2298(3) 0.62869(16) 0.6128(2) 0.0208(9) Uani 1 1 d . . . . .
O9 O 0.1754(2) 0.51585(16) 0.7396(2) 0.0427(11) Uani 1 1 d . . . . .
N8 N 0.0528(3) 0.58882(16) 0.5734(2) 0.0217(9) Uani 1 1 d . . . . .
N4 N 0.2700(2) 0.86623(16) 0.4097(2) 0.0200(9) Uani 1 1 d . . . . .
N5 N 0.1379(3) 0.67904(16) 0.5246(2) 0.0253(10) Uani 1 1 d . . . . .
N7 N 0.0899(3) 0.57935(16) 0.4482(2) 0.0218(9) Uani 1 1 d . . . . .
C30 C 0.3257(4) 0.7331(2) 0.4633(3) 0.0304(13) Uani 1 1 d . . . . .
H30 H 0.294350 0.711751 0.434279 0.036 Uiso 1 1 calc R . . . .
C37 C 0.2728(3) 0.5198(2) 0.5081(2) 0.0226(11) Uani 1 1 d . . . . .
C32 C 0.2668(3) 0.8133(2) 0.4067(3) 0.0225(11) Uani 1 1 d . . . . .
C52 C 0.4169(3) 0.5086(2) 0.4325(3) 0.0300(13) Uani 1 1 d . . . . .
C67 C 0.0108(3) 0.56513(19) 0.4609(3) 0.0228(11) Uani 1 1 d . . . . .
O6 O 0.1738(3) 0.68947(19) 0.2397(3) 0.0651(16) Uani 1 1 d . . . . .
C33 C 0.2170(3) 0.7883(2) 0.3576(3) 0.0294(13) Uani 1 1 d . . . . .
H33 H 0.214951 0.752196 0.355919 0.035 Uiso 1 1 calc R . . . .
C34 C 0.1711(3) 0.8175(2) 0.3119(3) 0.0311(13) Uani 1 1 d . . . . .
H34 H 0.137033 0.801292 0.279287 0.037 Uiso 1 1 calc R . . . .
C7 C 0.0541(4) 1.0726(2) 0.5423(3) 0.0328(14) Uani 1 1 d . . . . .
C68 C -0.0104(3) 0.57155(19) 0.5314(3) 0.0231(11) Uani 1 1 d . . . . .
C23 C 0.5508(3) 0.9552(2) 0.5988(3) 0.0302(13) Uani 1 1 d . . . . .
H23 H 0.603183 0.965256 0.586513 0.036 Uiso 1 1 calc R . . . .
C31 C 0.3202(3) 0.78671(19) 0.4573(3) 0.0217(11) Uani 1 1 d . . . . .
C2 C 0.2224(3) 0.9758(2) 0.5101(3) 0.0226(11) Uani 1 1 d . . . . .
C16 C 0.1011(3) 1.0257(2) 0.5442(3) 0.0248(12) Uani 1 1 d . . . . .
C38 C 0.3050(3) 0.5632(2) 0.4732(3) 0.0239(12) Uani 1 1 d . . . . .
C8 C -0.0192(4) 1.0747(3) 0.5799(3) 0.0367(15) Uani 1 1 d . . . . .
H8 H -0.050341 1.105095 0.579248 0.044 Uiso 1 1 calc R . . . .
C29 C 0.3780(4) 0.7116(2) 0.5127(3) 0.0336(14) Uani 1 1 d . . . . .
H29 H 0.383043 0.675704 0.517015 0.040 Uiso 1 1 calc R . . . .
C35 C 0.1758(3) 0.8712(2) 0.3146(3) 0.0284(12) Uani 1 1 d . . . . .
H35 H 0.145874 0.891472 0.283350 0.034 Uiso 1 1 calc R . . . .
C1 C 0.1948(3) 0.9327(2) 0.5476(2) 0.0223(11) Uani 1 1 d . . . . .
C66 C -0.0415(3) 0.5462(2) 0.4094(3) 0.0291(13) Uani 1 1 d . . . . .
H66 H -0.094734 0.535581 0.418480 0.035 Uiso 1 1 calc R . . . .
C21 C 0.5093(3) 0.92920(19) 0.4795(3) 0.0218(11) Uani 1 1 d . . . . .
C22 C 0.4925(3) 0.93654(19) 0.5508(3) 0.0223(11) Uani 1 1 d . . . . .
O5 O 0.2345(4) 0.60621(18) 0.2521(3) 0.0725(17) Uani 1 1 d . . . . .
C60 C 0.3330(4) 0.6729(2) 0.7117(3) 0.0324(13) Uani 1 1 d . . . . .
H60 H 0.368280 0.687675 0.744596 0.039 Uiso 1 1 calc R . . . .
C57 C 0.1788(3) 0.7096(2) 0.5713(3) 0.0258(12) Uani 1 1 d . . . . .
C64 C 0.0649(4) 0.5589(2) 0.3319(3) 0.0319(13) Uani 1 1 d . . . . .
H64 H 0.083875 0.557716 0.288406 0.038 Uiso 1 1 calc R . . . .
C15 C 0.0745(3) 0.9826(2) 0.5826(3) 0.0245(12) Uani 1 1 d . . . . .
C39 C 0.3779(3) 0.5577(2) 0.4338(3) 0.0261(12) Uani 1 1 d . . . . .
C59 C 0.2834(3) 0.7041(2) 0.6698(3) 0.0287(12) Uani 1 1 d . . . . .
H59 H 0.284644 0.740020 0.674557 0.034 Uiso 1 1 calc R . . . .
C6 C 0.0812(4) 1.1145(2) 0.5052(3) 0.0358(14) Uani 1 1 d . . . . .
H6 H 0.051089 1.145298 0.504560 0.043 Uiso 1 1 calc R . . . .
C36 C 0.2257(3) 0.8940(2) 0.3642(2) 0.0236(11) Uani 1 1 d . . . . .
H36 H 0.228516 0.930024 0.366152 0.028 Uiso 1 1 calc R . . . .
C14 C 0.1207(3) 0.9358(2) 0.5859(3) 0.0246(12) Uani 1 1 d . . . . .
C61 C 0.3295(3) 0.6200(2) 0.7039(3) 0.0307(13) Uani 1 1 d . . . . .
H61 H 0.362279 0.598546 0.731654 0.037 Uiso 1 1 calc R . . . .
C58 C 0.2318(3) 0.6811(2) 0.6207(3) 0.0238(11) Uani 1 1 d . . . . .
C51 C 0.3860(3) 0.4655(2) 0.4683(3) 0.0313(14) Uani 1 1 d . . . . .
C62 C 0.2766(3) 0.5989(2) 0.6545(3) 0.0250(11) Uani 1 1 d . . . . .
H62 H 0.273528 0.562923 0.650116 0.030 Uiso 1 1 calc R . . . .
C50 C 0.3155(3) 0.4704(2) 0.5079(3) 0.0300(13) Uani 1 1 d . . . . .
C28 C 0.4230(4) 0.7446(2) 0.5558(3) 0.0323(13) Uani 1 1 d . . . . .
H28 H 0.458426 0.730991 0.589541 0.039 Uiso 1 1 calc R . . . .
O10 O 0.2562(4) 0.4734(2) 0.8218(2) 0.0702(16) Uani 1 1 d . . . . .
C27 C 0.4147(3) 0.7975(2) 0.5484(3) 0.0270(12) Uani 1 1 d . . . . .
H27 H 0.445238 0.819252 0.577552 0.032 Uiso 1 1 calc R . . . .
C20 C 0.5841(3) 0.9406(2) 0.4513(3) 0.0296(13) Uani 1 1 d . . . . .
H20 H 0.627249 0.954832 0.477719 0.035 Uiso 1 1 calc R . . . .
C54 C 0.0773(4) 0.7554(2) 0.4743(3) 0.0374(14) Uani 1 1 d . . . . .
H54 H 0.042414 0.770135 0.440970 0.045 Uiso 1 1 calc R . . . .
C13 C 0.0945(3) 0.8953(2) 0.6255(3) 0.0295(12) Uani 1 1 d . . . . .
H13 H 0.125761 0.865002 0.628764 0.035 Uiso 1 1 calc R . . . .
C53 C 0.0882(3) 0.7021(2) 0.4778(3) 0.0296(13) Uani 1 1 d . . . . .
H53 H 0.059790 0.681379 0.446226 0.036 Uiso 1 1 calc R . . . .
O12 O 0.3102(3) 0.4886(2) 0.7181(3) 0.0602(15) Uani 1 1 d . . . . .
C24 C 0.5288(4) 0.9582(2) 0.6652(3) 0.0364(15) Uani 1 1 d . . . . .
H24 H 0.566291 0.970680 0.698205 0.044 Uiso 1 1 calc R . . . .
C56 C 0.1700(4) 0.7631(2) 0.5703(3) 0.0322(13) Uani 1 1 d . . . . .
H56 H 0.198270 0.783330 0.602542 0.039 Uiso 1 1 calc R . . . .
C69 C -0.0884(3) 0.5621(2) 0.5553(3) 0.0330(14) Uani 1 1 d . . . . .
H69 H -0.130868 0.550376 0.526064 0.040 Uiso 1 1 calc R . . . .
C9 C -0.0443(4) 1.0341(2) 0.6159(3) 0.0360(14) Uani 1 1 d . . . . .
H9 H -0.092577 1.036922 0.639344 0.043 Uiso 1 1 calc R . . . .
C65 C -0.0146(4) 0.5433(2) 0.3449(3) 0.0351(14) Uani 1 1 d . . . . .
H65 H -0.049675 0.530886 0.310142 0.042 Uiso 1 1 calc R . . . .
C43 C 0.4896(4) 0.5038(3) 0.3936(3) 0.0389(16) Uani 1 1 d . . . . .
C45 C 0.4984(4) 0.4131(3) 0.4244(4) 0.049(2) Uani 1 1 d . . . . .
H45 H 0.525105 0.381364 0.420582 0.059 Uiso 1 1 calc R . . . .
C3 C 0.1752(3) 1.0234(2) 0.5077(3) 0.0264(12) Uani 1 1 d . . . . .
C55 C 0.1194(4) 0.7863(2) 0.5214(3) 0.0359(14) Uani 1 1 d . . . . .
H55 H 0.113594 0.822264 0.520114 0.043 Uiso 1 1 calc R . . . .
C63 C 0.1154(3) 0.5763(2) 0.3848(3) 0.0265(12) Uani 1 1 d . . . . .
H63 H 0.169126 0.586280 0.376396 0.032 Uiso 1 1 calc R . . . .
C17 C 0.4561(3) 0.8998(2) 0.3753(3) 0.0290(12) Uani 1 1 d . . . . .
H17 H 0.412645 0.885739 0.349051 0.035 Uiso 1 1 calc R . . . .
C12 C 0.0223(4) 0.8991(3) 0.6603(3) 0.0366(14) Uani 1 1 d . . . . .
H12 H 0.005304 0.871316 0.686361 0.044 Uiso 1 1 calc R . . . .
C18 C 0.5283(4) 0.9102(3) 0.3453(3) 0.0389(15) Uani 1 1 d . . . . .
H18 H 0.533465 0.903545 0.299673 0.047 Uiso 1 1 calc R . . . .
C25 C 0.4516(4) 0.9428(2) 0.6821(3) 0.0338(14) Uani 1 1 d . . . . .
H25 H 0.436479 0.944579 0.726696 0.041 Uiso 1 1 calc R . . . .
C49 C 0.2882(4) 0.4283(2) 0.5458(3) 0.0384(15) Uani 1 1 d . . . . .
H49 H 0.243022 0.431974 0.572782 0.046 Uiso 1 1 calc R . . . .
C4 C 0.1992(4) 1.0658(2) 0.4701(3) 0.0317(13) Uani 1 1 d . . . . .
H4 H 0.246674 1.064028 0.445441 0.038 Uiso 1 1 calc R . . . .
C26 C 0.3955(4) 0.9245(2) 0.6322(3) 0.0280(12) Uani 1 1 d . . . . .
H26 H 0.343016 0.914244 0.643995 0.034 Uiso 1 1 calc R . . . .
C72 C 0.0380(4) 0.5958(2) 0.6388(3) 0.0319(13) Uani 1 1 d . . . . .
H72 H 0.080911 0.607251 0.667878 0.038 Uiso 1 1 calc R . . . .
C40 C 0.4081(3) 0.5995(3) 0.3978(3) 0.0333(13) Uani 1 1 d . . . . .
H40 H 0.380913 0.631302 0.398088 0.040 Uiso 1 1 calc R . . . .
C10 C 0.0014(3) 0.9862(2) 0.6193(3) 0.0322(14) Uani 1 1 d . . . . .
C71 C -0.0383(4) 0.5866(3) 0.6644(3) 0.0410(15) Uani 1 1 d . . . . .
H71 H -0.046273 0.591625 0.710060 0.049 Uiso 1 1 calc R . . . .
C42 C 0.5184(4) 0.5470(3) 0.3598(3) 0.0443(17) Uani 1 1 d . . . . .
H42 H 0.565941 0.543942 0.335535 0.053 Uiso 1 1 calc R . . . .
C70 C -0.1029(4) 0.5700(3) 0.6220(3) 0.0405(15) Uani 1 1 d . . . . .
H70 H -0.155067 0.564282 0.638302 0.049 Uiso 1 1 calc R . . . .
C46 C 0.4266(4) 0.4167(3) 0.4660(3) 0.0436(17) Uani 1 1 d . . . . .
C11 C -0.0239(4) 0.9435(3) 0.6564(3) 0.0371(14) Uani 1 1 d . . . . .
H11 H -0.072988 0.945273 0.678895 0.045 Uiso 1 1 calc R . . . .
C02G C 0.3213(4) 0.4386(3) 0.2946(3) 0.0413(16) Uani 1 1 d . . . . .
H02G H 0.365844 0.442227 0.325518 0.050 Uiso 1 1 calc R . . . .
C5 C 0.1517(4) 1.1114(2) 0.4694(3) 0.0420(16) Uani 1 1 d . . . . .
H5 H 0.168103 1.139860 0.444401 0.050 Uiso 1 1 calc R . . . .
C41 C 0.4787(4) 0.5936(3) 0.3613(3) 0.0419(16) Uani 1 1 d . . . . .
H41 H 0.499085 0.621758 0.337770 0.050 Uiso 1 1 calc R . . . .
C19 C 0.5941(4) 0.9307(2) 0.3840(3) 0.0371(14) Uani 1 1 d . . . . .
H19 H 0.644204 0.937744 0.364735 0.044 Uiso 1 1 calc R . . . .
O11 O 0.2059(4) 0.4280(2) 0.7281(4) 0.090(2) Uani 1 1 d . . . . .
C44 C 0.5267(4) 0.4542(3) 0.3918(3) 0.0499(19) Uani 1 1 d . . . . .
H44 H 0.573299 0.449932 0.366634 0.060 Uiso 1 1 calc R . . . .
C47 C 0.3968(4) 0.3753(3) 0.5024(4) 0.050(2) Uani 1 1 d . . . . .
H47 H 0.422617 0.343132 0.499681 0.060 Uiso 1 1 calc R . . . .
C02N C 0.2825(4) 0.4814(3) 0.2697(3) 0.0411(15) Uani 1 1 d . . . . .
H02N H 0.300252 0.514191 0.283749 0.049 Uiso 1 1 calc R . . . .
O7 O 0.3030(5) 0.6730(2) 0.2082(5) 0.132(4) Uani 1 1 d . . . . .
C48 C 0.3297(5) 0.3804(2) 0.5426(4) 0.052(2) Uani 1 1 d . . . . .
H48 H 0.312015 0.352234 0.567454 0.062 Uiso 1 1 calc R . . . .
C02Q C 0.1900(4) 0.4284(3) 0.2041(3) 0.0496(19) Uani 1 1 d . . . . .
H02Q H 0.144903 0.424995 0.173690 0.060 Uiso 1 1 calc R . . . .
C02R C 0.2166(4) 0.4767(3) 0.2237(3) 0.0462(17) Uani 1 1 d . . . . .
H02R H 0.190366 0.506181 0.206106 0.055 Uiso 1 1 calc R . . . .
C02S C 0.2959(4) 0.3898(3) 0.2747(4) 0.0485(17) Uani 1 1 d . . . . .
H02S H 0.323042 0.360526 0.291828 0.058 Uiso 1 1 calc R . . . .
C02T C 0.2295(5) 0.3847(3) 0.2290(4) 0.056(2) Uani 1 1 d . . . . .
H02T H 0.211681 0.351932 0.215175 0.067 Uiso 1 1 calc R . . . .
O8 O 0.2752(7) 0.6741(3) 0.3194(4) 0.176(5) Uani 1 1 d . . . . .
C73 C -0.0676(8) 0.6863(4) 0.3282(6) 0.100(4) Uani 1 1 d . . . . .
H73 H -0.047969 0.654752 0.312564 0.120 Uiso 1 1 calc R . . . .
C85 C 0.5804(7) 0.7393(6) 0.2571(6) 0.126(5) Uani 1 1 d . . . . .
H85 H 0.598858 0.731423 0.214611 0.151 Uiso 1 1 calc R . . . .
C74 C -0.1253(8) 0.6854(5) 0.3749(8) 0.112(4) Uani 1 1 d . . . . .
H74 H -0.145913 0.654009 0.390185 0.134 Uiso 1 1 calc R . . . .
C89 C 0.4742(7) 0.7417(4) 0.3334(5) 0.085(3) Uani 1 1 d . . . . .
H89 H 0.419580 0.735409 0.343629 0.102 Uiso 1 1 calc R . . . .
C77 C -0.0662(8) 0.7776(4) 0.3256(6) 0.095(4) Uani 1 1 d . . . . .
H77 H -0.047861 0.808848 0.307986 0.114 Uiso 1 1 calc R . . . .
C90 C 0.4989(6) 0.7304(4) 0.2717(6) 0.086(3) Uani 1 1 d . . . . .
H90 H 0.461867 0.716822 0.239126 0.103 Uiso 1 1 calc R . . . .
C78 C -0.0362(7) 0.7314(5) 0.3023(6) 0.101(4) Uani 1 1 d . . . . .
H78 H 0.003885 0.730552 0.270227 0.121 Uiso 1 1 calc R . . . .
C88 C 0.5277(7) 0.7624(4) 0.3820(5) 0.089(3) Uani 1 1 d . . . . .
H88 H 0.508676 0.769491 0.424517 0.107 Uiso 1 1 calc R . . . .
C79 C 0.6550(6) 0.6825(4) 0.0872(6) 0.093(3) Uani 1 1 d . . . . .
H79 H 0.613800 0.663389 0.064297 0.111 Uiso 1 1 calc R . . . .
C76 C -0.1249(7) 0.7779(4) 0.3761(7) 0.094(4) Uani 1 1 d . . . . .
H76 H -0.144069 0.809025 0.393307 0.112 Uiso 1 1 calc R . . . .
C86 C 0.6358(8) 0.7606(6) 0.3072(7) 0.129(5) Uani 1 1 d . . . . .
H86 H 0.690723 0.766315 0.297479 0.154 Uiso 1 1 calc R . . . .
C84 C 0.6989(7) 0.6612(4) 0.1394(6) 0.094(3) Uani 1 1 d . . . . .
H84 H 0.688902 0.627122 0.152094 0.112 Uiso 1 1 calc R . . . .
C87 C 0.6093(8) 0.7727(4) 0.3690(6) 0.094(3) Uani 1 1 d . . . . .
H87 H 0.644820 0.787584 0.401668 0.113 Uiso 1 1 calc R . . . .
C82 C 0.7768(8) 0.7423(5) 0.1553(6) 0.111(4) Uani 1 1 d . . . . .
H82 H 0.818120 0.761116 0.178368 0.133 Uiso 1 1 calc R . . . .
C81 C 0.7329(10) 0.7639(5) 0.1034(7) 0.126(5) Uani 1 1 d . . . . .
H81 H 0.742400 0.798171 0.091221 0.152 Uiso 1 1 calc R . . . .
C83 C 0.7595(8) 0.6904(6) 0.1744(6) 0.108(4) Uani 1 1 d . . . . .
H83 H 0.789003 0.675609 0.210861 0.130 Uiso 1 1 calc R . . . .
C75 C -0.1528(7) 0.7312(5) 0.3993(8) 0.122(5) Uani 1 1 d . . . . .
H75 H -0.191476 0.730966 0.432582 0.146 Uiso 1 1 calc R . . . .
C80 C 0.6721(8) 0.7340(5) 0.0676(6) 0.109(4) Uani 1 1 d . . . . .
H80 H 0.642971 0.748511 0.030793 0.131 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 O2 2.078(3) . ?
Ru1 O1 2.051(4) . ?
Ru1 N3 2.024(4) . ?
Ru1 N1 2.048(4) . ?
Ru1 N2 2.028(4) . ?
Ru1 N4 2.046(4) . ?
Ru2 O3 2.073(3) . ?
Ru2 O4 2.052(4) . ?
Ru2 N6 2.049(4) . ?
Ru2 N8 2.027(4) . ?
Ru2 N5 2.026(4) . ?
Ru2 N7 2.047(4) . ?
Cl2 O9 1.438(4) . ?
Cl2 O10 1.405(5) . ?
Cl2 O12 1.422(5) . ?
Cl2 O11 1.421(5) . ?
Cl1 O6 1.424(5) . ?
Cl1 O5 1.417(5) . ?
Cl1 O7 1.397(7) . ?
Cl1 O8 1.346(6) . ?
O2 C2 1.311(6) . ?
O1 C1 1.298(6) . ?
O3 C37 1.294(6) . ?
O4 C38 1.293(6) . ?
N3 C31 1.368(6) . ?
N3 C27 1.352(6) . ?
N1 C22 1.358(7) . ?
N1 C26 1.341(7) . ?
N2 C21 1.372(6) . ?
N2 C17 1.349(7) . ?
N6 C58 1.358(7) . ?
N6 C62 1.339(6) . ?
N8 C68 1.365(6) . ?
N8 C72 1.344(7) . ?
N4 C32 1.365(6) . ?
N4 C36 1.336(6) . ?
N5 C57 1.365(6) . ?
N5 C53 1.340(7) . ?
N7 C67 1.367(7) . ?
N7 C63 1.344(7) . ?
C30 H30 0.9300 . ?
C30 C31 1.387(7) . ?
C30 C29 1.384(8) . ?
C37 C38 1.426(8) . ?
C37 C50 1.449(7) . ?
C32 C33 1.393(7) . ?
C32 C31 1.465(7) . ?
C52 C39 1.414(8) . ?
C52 C51 1.419(9) . ?
C52 C43 1.442(8) . ?
C67 C68 1.465(8) . ?
C67 C66 1.386(7) . ?
C33 H33 0.9300 . ?
C33 C34 1.371(8) . ?
C34 H34 0.9300 . ?
C34 C35 1.385(8) . ?
C7 C16 1.425(7) . ?
C7 C8 1.432(9) . ?
C7 C6 1.389(9) . ?
C68 C69 1.391(8) . ?
C23 H23 0.9300 . ?
C23 C22 1.395(7) . ?
C23 C24 1.383(8) . ?
C2 C1 1.420(7) . ?
C2 C3 1.443(7) . ?
C16 C15 1.424(8) . ?
C16 C3 1.429(8) . ?
C38 C39 1.451(8) . ?
C8 H8 0.9300 . ?
C8 C9 1.341(9) . ?
C29 H29 0.9300 . ?
C29 C28 1.388(8) . ?
C35 H35 0.9300 . ?
C35 C36 1.377(7) . ?
C1 C14 1.452(7) . ?
C66 H66 0.9300 . ?
C66 C65 1.373(8) . ?
C21 C22 1.467(7) . ?
C21 C20 1.387(8) . ?
C60 H60 0.9300 . ?
C60 C59 1.386(8) . ?
C60 C61 1.370(8) . ?
C57 C58 1.470(7) . ?
C57 C56 1.383(8) . ?
C64 H64 0.9300 . ?
C64 C65 1.385(8) . ?
C64 C63 1.375(7) . ?
C15 C14 1.418(7) . ?
C15 C10 1.421(8) . ?
C39 C40 1.392(8) . ?
C59 H59 0.9300 . ?
C59 C58 1.387(7) . ?
C6 H6 0.9300 . ?
C6 C5 1.373(9) . ?
C36 H36 0.9300 . ?
C14 C13 1.385(8) . ?
C61 H61 0.9300 . ?
C61 C62 1.385(7) . ?
C51 C50 1.421(8) . ?
C51 C46 1.420(8) . ?
C62 H62 0.9300 . ?
C50 C49 1.402(9) . ?
C28 H28 0.9300 . ?
C28 C27 1.377(7) . ?
C27 H27 0.9300 . ?
C20 H20 0.9300 . ?
C20 C19 1.376(8) . ?
C54 H54 0.9300 . ?
C54 C53 1.384(8) . ?
C54 C55 1.384(8) . ?
C13 H13 0.9300 . ?
C13 C12 1.388(8) . ?
C53 H53 0.9300 . ?
C24 H24 0.9300 . ?
C24 C25 1.367(9) . ?
C56 H56 0.9300 . ?
C56 C55 1.379(8) . ?
C69 H69 0.9300 . ?
C69 C70 1.369(9) . ?
C9 H9 0.9300 . ?
C9 C10 1.436(8) . ?
C65 H65 0.9300 . ?
C43 C42 1.389(10) . ?
C43 C44 1.413(9) . ?
C45 H45 0.9300 . ?
C45 C46 1.458(10) . ?
C45 C44 1.330(11) . ?
C3 C4 1.389(8) . ?
C55 H55 0.9300 . ?
C63 H63 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.360(8) . ?
C12 H12 0.9300 . ?
C12 C11 1.366(9) . ?
C18 H18 0.9300 . ?
C18 C19 1.391(8) . ?
C25 H25 0.9300 . ?
C25 C26 1.396(7) . ?
C49 H49 0.9300 . ?
C49 C48 1.406(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.403(8) . ?
C26 H26 0.9300 . ?
C72 H72 0.9300 . ?
C72 C71 1.377(8) . ?
C40 H40 0.9300 . ?
C40 C41 1.389(8) . ?
C10 C11 1.395(9) . ?
C71 H71 0.9300 . ?
C71 C70 1.382(9) . ?
C42 H42 0.9300 . ?
C42 C41 1.363(10) . ?
C70 H70 0.9300 . ?
C46 C47 1.386(10) . ?
C11 H11 0.9300 . ?
C02G H02G 0.9300 . ?
C02G C02N 1.350(9) . ?
C02G C02S 1.374(9) . ?
C5 H5 0.9300 . ?
C41 H41 0.9300 . ?
C19 H19 0.9300 . ?
C44 H44 0.9300 . ?
C47 H47 0.9300 . ?
C47 C48 1.383(11) . ?
C02N H02N 0.9300 . ?
C02N C02R 1.379(9) . ?
C48 H48 0.9300 . ?
C02Q H02Q 0.9300 . ?
C02Q C02R 1.367(10) . ?
C02Q C02T 1.373(10) . ?
C02R H02R 0.9300 . ?
C02S H02S 0.9300 . ?
C02S C02T 1.380(9) . ?
C02T H02T 0.9300 . ?
C73 H73 0.9300 . ?
C73 C74 1.346(16) . ?
C73 C78 1.375(15) . ?
C85 H85 0.9300 . ?
C85 C90 1.383(14) . ?
C85 C86 1.418(16) . ?
C74 H74 0.9300 . ?
C74 C75 1.358(16) . ?
C89 H89 0.9300 . ?
C89 C90 1.338(13) . ?
C89 C88 1.375(14) . ?
C77 H77 0.9300 . ?
C77 C78 1.373(15) . ?
C77 C76 1.413(16) . ?
C90 H90 0.9300 . ?
C78 H78 0.9300 . ?
C88 H88 0.9300 . ?
C88 C87 1.382(14) . ?
C79 H79 0.9300 . ?
C79 C84 1.345(14) . ?
C79 C80 1.414(15) . ?
C76 H76 0.9300 . ?
C76 C75 1.369(16) . ?
C86 H86 0.9300 . ?
C86 C87 1.355(15) . ?
C84 H84 0.9300 . ?
C84 C83 1.396(16) . ?
C87 H87 0.9300 . ?
C82 H82 0.9300 . ?
C82 C81 1.345(16) . ?
C82 C83 1.419(16) . ?
C81 H81 0.9300 . ?
C81 C80 1.415(16) . ?
C83 H83 0.9300 . ?
C75 H75 0.9300 . ?
C80 H80 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ru1 O2 79.88(14) . . ?
N3 Ru1 O2 169.52(15) . . ?
N3 Ru1 O1 91.75(15) . . ?
N3 Ru1 N1 97.20(16) . . ?
N3 Ru1 N2 92.57(17) . . ?
N3 Ru1 N4 79.46(16) . . ?
N1 Ru1 O2 89.81(14) . . ?
N1 Ru1 O1 94.61(15) . . ?
N2 Ru1 O2 96.42(15) . . ?
N2 Ru1 O1 172.77(15) . . ?
N2 Ru1 N1 79.11(17) . . ?
N2 Ru1 N4 97.71(16) . . ?
N4 Ru1 O2 93.96(15) . . ?
N4 Ru1 O1 88.77(15) . . ?
N4 Ru1 N1 175.34(17) . . ?
O4 Ru2 O3 79.96(14) . . ?
N6 Ru2 O3 94.28(15) . . ?
N6 Ru2 O4 87.74(15) . . ?
N8 Ru2 O3 96.01(15) . . ?
N8 Ru2 O4 172.02(15) . . ?
N8 Ru2 N6 99.48(17) . . ?
N8 Ru2 N7 79.15(17) . . ?
N5 Ru2 O3 171.08(15) . . ?
N5 Ru2 O4 93.78(16) . . ?
N5 Ru2 N6 79.03(17) . . ?
N5 Ru2 N8 90.95(18) . . ?
N5 Ru2 N7 97.52(17) . . ?
N7 Ru2 O3 89.29(15) . . ?
N7 Ru2 O4 93.84(15) . . ?
N7 Ru2 N6 176.31(16) . . ?
O10 Cl2 O9 109.3(3) . . ?
O10 Cl2 O12 109.4(3) . . ?
O10 Cl2 O11 109.9(4) . . ?
O12 Cl2 O9 110.4(3) . . ?
O11 Cl2 O9 109.0(3) . . ?
O11 Cl2 O12 108.9(4) . . ?
O5 Cl1 O6 112.8(3) . . ?
O7 Cl1 O6 105.8(4) . . ?
O7 Cl1 O5 105.7(4) . . ?
O8 Cl1 O6 109.5(4) . . ?
O8 Cl1 O5 111.1(5) . . ?
O8 Cl1 O7 111.9(7) . . ?
C2 O2 Ru1 111.5(3) . . ?
C1 O1 Ru1 112.3(3) . . ?
C37 O3 Ru2 111.4(3) . . ?
C38 O4 Ru2 112.0(3) . . ?
C31 N3 Ru1 115.7(3) . . ?
C27 N3 Ru1 125.9(3) . . ?
C27 N3 C31 118.2(4) . . ?
C22 N1 Ru1 116.0(3) . . ?
C26 N1 Ru1 125.2(4) . . ?
C26 N1 C22 118.9(4) . . ?
C21 N2 Ru1 116.0(3) . . ?
C17 N2 Ru1 126.1(4) . . ?
C17 N2 C21 117.9(5) . . ?
C58 N6 Ru2 115.9(3) . . ?
C62 N6 Ru2 124.7(3) . . ?
C62 N6 C58 119.2(4) . . ?
C68 N8 Ru2 116.2(3) . . ?
C72 N8 Ru2 125.6(4) . . ?
C72 N8 C68 118.3(5) . . ?
C32 N4 Ru1 115.1(3) . . ?
C36 N4 Ru1 125.8(3) . . ?
C36 N4 C32 119.0(4) . . ?
C57 N5 Ru2 116.1(3) . . ?
C53 N5 Ru2 125.6(4) . . ?
C53 N5 C57 118.2(5) . . ?
C67 N7 Ru2 115.7(3) . . ?
C63 N7 Ru2 125.1(4) . . ?
C63 N7 C67 119.1(4) . . ?
C31 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
C29 C30 C31 119.6(5) . . ?
O3 C37 C38 118.1(5) . . ?
O3 C37 C50 121.8(5) . . ?
C38 C37 C50 120.0(5) . . ?
N4 C32 C33 120.8(5) . . ?
N4 C32 C31 114.5(4) . . ?
C33 C32 C31 124.7(5) . . ?
C39 C52 C51 121.4(5) . . ?
C39 C52 C43 117.5(6) . . ?
C51 C52 C43 121.1(5) . . ?
N7 C67 C68 114.1(4) . . ?
N7 C67 C66 120.2(5) . . ?
C66 C67 C68 125.7(5) . . ?
C32 C33 H33 120.3 . . ?
C34 C33 C32 119.3(5) . . ?
C34 C33 H33 120.3 . . ?
C33 C34 H34 120.2 . . ?
C33 C34 C35 119.6(5) . . ?
C35 C34 H34 120.2 . . ?
C16 C7 C8 118.2(6) . . ?
C6 C7 C16 119.4(6) . . ?
C6 C7 C8 122.4(5) . . ?
N8 C68 C67 114.8(5) . . ?
N8 C68 C69 121.0(5) . . ?
C69 C68 C67 124.2(5) . . ?
C22 C23 H23 120.8 . . ?
C24 C23 H23 120.8 . . ?
C24 C23 C22 118.4(5) . . ?
N3 C31 C30 121.5(5) . . ?
N3 C31 C32 114.6(4) . . ?
C30 C31 C32 123.8(5) . . ?
O2 C2 C1 117.6(4) . . ?
O2 C2 C3 122.3(5) . . ?
C1 C2 C3 120.1(5) . . ?
C7 C16 C3 118.8(5) . . ?
C15 C16 C7 119.9(5) . . ?
C15 C16 C3 121.3(5) . . ?
O4 C38 C37 118.3(5) . . ?
O4 C38 C39 120.9(5) . . ?
C37 C38 C39 120.7(5) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 C7 121.8(5) . . ?
C9 C8 H8 119.1 . . ?
C30 C29 H29 120.7 . . ?
C30 C29 C28 118.7(5) . . ?
C28 C29 H29 120.7 . . ?
C34 C35 H35 120.6 . . ?
C36 C35 C34 118.8(5) . . ?
C36 C35 H35 120.6 . . ?
O1 C1 C2 118.7(5) . . ?
O1 C1 C14 120.1(5) . . ?
C2 C1 C14 121.2(5) . . ?
C67 C66 H66 120.0 . . ?
C65 C66 C67 120.0(5) . . ?
C65 C66 H66 120.0 . . ?
N2 C21 C22 114.6(5) . . ?
N2 C21 C20 121.0(5) . . ?
C20 C21 C22 124.5(5) . . ?
N1 C22 C23 122.0(5) . . ?
N1 C22 C21 114.3(4) . . ?
C23 C22 C21 123.7(5) . . ?
C59 C60 H60 120.4 . . ?
C61 C60 H60 120.4 . . ?
C61 C60 C59 119.2(5) . . ?
N5 C57 C58 114.6(4) . . ?
N5 C57 C56 121.1(5) . . ?
C56 C57 C58 124.3(5) . . ?
C65 C64 H64 120.8 . . ?
C63 C64 H64 120.8 . . ?
C63 C64 C65 118.5(6) . . ?
C14 C15 C16 120.9(5) . . ?
C14 C15 C10 118.8(5) . . ?
C10 C15 C16 120.3(5) . . ?
C52 C39 C38 118.1(5) . . ?
C40 C39 C52 120.9(5) . . ?
C40 C39 C38 121.0(5) . . ?
C60 C59 H59 120.4 . . ?
C60 C59 C58 119.3(5) . . ?
C58 C59 H59 120.4 . . ?
C7 C6 H6 119.4 . . ?
C5 C6 C7 121.2(5) . . ?
C5 C6 H6 119.4 . . ?
N4 C36 C35 122.5(5) . . ?
N4 C36 H36 118.8 . . ?
C35 C36 H36 118.8 . . ?
C15 C14 C1 118.1(5) . . ?
C13 C14 C1 122.5(5) . . ?
C13 C14 C15 119.5(5) . . ?
C60 C61 H61 120.3 . . ?
C60 C61 C62 119.4(5) . . ?
C62 C61 H61 120.3 . . ?
N6 C58 C57 114.1(4) . . ?
N6 C58 C59 121.0(5) . . ?
C59 C58 C57 124.8(5) . . ?
C52 C51 C50 121.2(5) . . ?
C52 C51 C46 120.1(6) . . ?
C46 C51 C50 118.7(6) . . ?
N6 C62 C61 121.8(5) . . ?
N6 C62 H62 119.1 . . ?
C61 C62 H62 119.1 . . ?
C51 C50 C37 118.4(5) . . ?
C49 C50 C37 121.0(6) . . ?
C49 C50 C51 120.7(5) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 C29 119.6(5) . . ?
C27 C28 H28 120.2 . . ?
N3 C27 C28 122.3(5) . . ?
N3 C27 H27 118.8 . . ?
C28 C27 H27 118.8 . . ?
C21 C20 H20 120.1 . . ?
C19 C20 C21 119.7(5) . . ?
C19 C20 H20 120.1 . . ?
C53 C54 H54 120.8 . . ?
C55 C54 H54 120.8 . . ?
C55 C54 C53 118.4(5) . . ?
C14 C13 H13 119.4 . . ?
C14 C13 C12 121.1(6) . . ?
C12 C13 H13 119.4 . . ?
N5 C53 C54 123.1(5) . . ?
N5 C53 H53 118.4 . . ?
C54 C53 H53 118.4 . . ?
C23 C24 H24 120.2 . . ?
C25 C24 C23 119.7(5) . . ?
C25 C24 H24 120.2 . . ?
C57 C56 H56 120.0 . . ?
C55 C56 C57 120.0(5) . . ?
C55 C56 H56 120.0 . . ?
C68 C69 H69 119.9 . . ?
C70 C69 C68 120.1(5) . . ?
C70 C69 H69 119.9 . . ?
C8 C9 H9 119.1 . . ?
C8 C9 C10 121.8(6) . . ?
C10 C9 H9 119.1 . . ?
C66 C65 C64 119.6(5) . . ?
C66 C65 H65 120.2 . . ?
C64 C65 H65 120.2 . . ?
C42 C43 C52 119.4(6) . . ?
C42 C43 C44 124.0(7) . . ?
C44 C43 C52 116.6(7) . . ?
C46 C45 H45 119.1 . . ?
C44 C45 H45 119.1 . . ?
C44 C45 C46 121.8(6) . . ?
C16 C3 C2 118.4(5) . . ?
C4 C3 C2 121.6(5) . . ?
C4 C3 C16 120.0(5) . . ?
C54 C55 H55 120.5 . . ?
C56 C55 C54 119.1(5) . . ?
C56 C55 H55 120.5 . . ?
N7 C63 C64 122.6(5) . . ?
N7 C63 H63 118.7 . . ?
C64 C63 H63 118.7 . . ?
N2 C17 H17 118.3 . . ?
N2 C17 C18 123.3(5) . . ?
C18 C17 H17 118.3 . . ?
C13 C12 H12 120.0 . . ?
C11 C12 C13 120.1(6) . . ?
C11 C12 H12 120.0 . . ?
C17 C18 H18 120.5 . . ?
C17 C18 C19 119.0(6) . . ?
C19 C18 H18 120.5 . . ?
C24 C25 H25 120.1 . . ?
C24 C25 C26 119.7(5) . . ?
C26 C25 H25 120.1 . . ?
C50 C49 H49 120.4 . . ?
C50 C49 C48 119.3(7) . . ?
C48 C49 H49 120.4 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.7(6) . . ?
C5 C4 H4 120.1 . . ?
N1 C26 C25 121.4(5) . . ?
N1 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
N8 C72 H72 118.8 . . ?
N8 C72 C71 122.3(5) . . ?
C71 C72 H72 118.8 . . ?
C39 C40 H40 120.0 . . ?
C41 C40 C39 120.1(6) . . ?
C41 C40 H40 120.0 . . ?
C15 C10 C9 118.0(6) . . ?
C11 C10 C15 119.4(5) . . ?
C11 C10 C9 122.6(6) . . ?
C72 C71 H71 120.2 . . ?
C72 C71 C70 119.7(6) . . ?
C70 C71 H71 120.2 . . ?
C43 C42 H42 119.1 . . ?
C41 C42 C43 121.7(6) . . ?
C41 C42 H42 119.1 . . ?
C69 C70 C71 118.6(6) . . ?
C69 C70 H70 120.7 . . ?
C71 C70 H70 120.7 . . ?
C51 C46 C45 117.0(7) . . ?
C47 C46 C51 119.4(7) . . ?
C47 C46 C45 123.6(6) . . ?
C12 C11 C10 121.1(6) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C02N C02G H02G 119.6 . . ?
C02N C02G C02S 120.7(6) . . ?
C02S C02G H02G 119.6 . . ?
C6 C5 C4 120.8(6) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C40 C41 H41 119.8 . . ?
C42 C41 C40 120.4(7) . . ?
C42 C41 H41 119.8 . . ?
C20 C19 C18 119.1(6) . . ?
C20 C19 H19 120.5 . . ?
C18 C19 H19 120.5 . . ?
C43 C44 H44 118.3 . . ?
C45 C44 C43 123.3(7) . . ?
C45 C44 H44 118.3 . . ?
C46 C47 H47 119.0 . . ?
C48 C47 C46 121.9(6) . . ?
C48 C47 H47 119.0 . . ?
C02G C02N H02N 119.9 . . ?
C02G C02N C02R 120.3(6) . . ?
C02R C02N H02N 119.9 . . ?
C49 C48 H48 120.0 . . ?
C47 C48 C49 120.0(7) . . ?
C47 C48 H48 120.0 . . ?
C02R C02Q H02Q 119.8 . . ?
C02R C02Q C02T 120.4(6) . . ?
C02T C02Q H02Q 119.8 . . ?
C02N C02R H02R 120.2 . . ?
C02Q C02R C02N 119.6(6) . . ?
C02Q C02R H02R 120.2 . . ?
C02G C02S H02S 120.3 . . ?
C02G C02S C02T 119.4(6) . . ?
C02T C02S H02S 120.3 . . ?
C02Q C02T C02S 119.7(7) . . ?
C02Q C02T H02T 120.1 . . ?
C02S C02T H02T 120.1 . . ?
C74 C73 H73 118.3 . . ?
C74 C73 C78 123.5(12) . . ?
C78 C73 H73 118.3 . . ?
C90 C85 H85 120.1 . . ?
C90 C85 C86 119.7(11) . . ?
C86 C85 H85 120.1 . . ?
C73 C74 H74 120.7 . . ?
C73 C74 C75 118.7(13) . . ?
C75 C74 H74 120.7 . . ?
C90 C89 H89 119.3 . . ?
C90 C89 C88 121.5(10) . . ?
C88 C89 H89 119.3 . . ?
C78 C77 H77 119.9 . . ?
C78 C77 C76 120.1(11) . . ?
C76 C77 H77 119.9 . . ?
C85 C90 H90 120.5 . . ?
C89 C90 C85 118.9(11) . . ?
C89 C90 H90 120.5 . . ?
C73 C78 H78 121.2 . . ?
C77 C78 C73 117.6(13) . . ?
C77 C78 H78 121.2 . . ?
C89 C88 H88 119.3 . . ?
C89 C88 C87 121.4(10) . . ?
C87 C88 H88 119.3 . . ?
C84 C79 H79 120.4 . . ?
C84 C79 C80 119.3(10) . . ?
C80 C79 H79 120.4 . . ?
C77 C76 H76 120.7 . . ?
C75 C76 C77 118.5(11) . . ?
C75 C76 H76 120.7 . . ?
C85 C86 H86 119.7 . . ?
C87 C86 C85 120.5(11) . . ?
C87 C86 H86 119.7 . . ?
C79 C84 H84 120.0 . . ?
C79 C84 C83 120.1(11) . . ?
C83 C84 H84 120.0 . . ?
C88 C87 H87 121.0 . . ?
C86 C87 C88 118.0(12) . . ?
C86 C87 H87 121.0 . . ?
C81 C82 H82 120.3 . . ?
C81 C82 C83 119.3(12) . . ?
C83 C82 H82 120.3 . . ?
C82 C81 H81 120.3 . . ?
C82 C81 C80 119.5(13) . . ?
C80 C81 H81 120.3 . . ?
C84 C83 C82 121.0(11) . . ?
C84 C83 H83 119.5 . . ?
C82 C83 H83 119.5 . . ?
C74 C75 C76 121.5(14) . . ?
C74 C75 H75 119.3 . . ?
C76 C75 H75 119.3 . . ?
C79 C80 C81 120.8(11) . . ?
C79 C80 H80 119.6 . . ?
C81 C80 H80 119.6 . . ?

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 O2 C2 C1 2.1(5) . . . . ?
Ru1 O2 C2 C3 -177.5(4) . . . . ?
Ru1 O1 C1 C2 0.5(5) . . . . ?
Ru1 O1 C1 C14 -179.7(3) . . . . ?
Ru1 N3 C31 C30 -174.0(4) . . . . ?
Ru1 N3 C31 C32 4.6(6) . . . . ?
Ru1 N3 C27 C28 174.3(4) . . . . ?
Ru1 N1 C22 C23 179.6(4) . . . . ?
Ru1 N1 C22 C21 -3.1(5) . . . . ?
Ru1 N1 C26 C25 -179.6(4) . . . . ?
Ru1 N2 C21 C22 1.9(5) . . . . ?
Ru1 N2 C21 C20 -178.9(4) . . . . ?
Ru1 N2 C17 C18 179.1(5) . . . . ?
Ru1 N4 C32 C33 175.2(4) . . . . ?
Ru1 N4 C32 C31 -6.0(6) . . . . ?
Ru1 N4 C36 C35 -175.1(4) . . . . ?
Ru2 O3 C37 C38 0.1(5) . . . . ?
Ru2 O3 C37 C50 179.4(4) . . . . ?
Ru2 O4 C38 C37 -3.9(5) . . . . ?
Ru2 O4 C38 C39 175.7(3) . . . . ?
Ru2 N6 C58 C57 5.0(6) . . . . ?
Ru2 N6 C58 C59 -172.2(4) . . . . ?
Ru2 N6 C62 C61 171.2(4) . . . . ?
Ru2 N8 C68 C67 -0.1(5) . . . . ?
Ru2 N8 C68 C69 -179.0(4) . . . . ?
Ru2 N8 C72 C71 179.3(5) . . . . ?
Ru2 N5 C57 C58 -2.4(6) . . . . ?
Ru2 N5 C57 C56 177.0(4) . . . . ?
Ru2 N5 C53 C54 -176.6(5) . . . . ?
Ru2 N7 C67 C68 3.5(5) . . . . ?
Ru2 N7 C67 C66 -176.1(4) . . . . ?
Ru2 N7 C63 C64 177.4(4) . . . . ?
O2 C2 C1 O1 -1.8(7) . . . . ?
O2 C2 C1 C14 178.3(4) . . . . ?
O2 C2 C3 C16 -180.0(4) . . . . ?
O2 C2 C3 C4 1.3(7) . . . . ?
O1 C1 C14 C15 -177.3(4) . . . . ?
O1 C1 C14 C13 3.3(7) . . . . ?
O3 C37 C38 O4 2.7(7) . . . . ?
O3 C37 C38 C39 -177.0(4) . . . . ?
O3 C37 C50 C51 176.1(4) . . . . ?
O3 C37 C50 C49 -3.8(7) . . . . ?
O4 C38 C39 C52 178.8(4) . . . . ?
O4 C38 C39 C40 -1.7(7) . . . . ?
N2 C21 C22 N1 0.8(6) . . . . ?
N2 C21 C22 C23 178.1(5) . . . . ?
N2 C21 C20 C19 -1.1(8) . . . . ?
N2 C17 C18 C19 0.6(9) . . . . ?
N8 C68 C69 C70 -0.1(9) . . . . ?
N8 C72 C71 C70 -0.5(10) . . . . ?
N4 C32 C33 C34 0.3(8) . . . . ?
N4 C32 C31 N3 1.0(7) . . . . ?
N4 C32 C31 C30 179.5(5) . . . . ?
N5 C57 C58 N6 -1.7(7) . . . . ?
N5 C57 C58 C59 175.4(5) . . . . ?
N5 C57 C56 C55 -0.1(9) . . . . ?
N7 C67 C68 N8 -2.3(6) . . . . ?
N7 C67 C68 C69 176.6(5) . . . . ?
N7 C67 C66 C65 -2.0(8) . . . . ?
C30 C29 C28 C27 -0.2(9) . . . . ?
C37 C38 C39 C52 -1.6(7) . . . . ?
C37 C38 C39 C40 177.8(5) . . . . ?
C37 C50 C49 C48 177.9(5) . . . . ?
C32 N4 C36 C35 0.7(8) . . . . ?
C32 C33 C34 C35 0.9(9) . . . . ?
C52 C39 C40 C41 -1.7(8) . . . . ?
C52 C51 C50 C37 3.4(7) . . . . ?
C52 C51 C50 C49 -176.7(5) . . . . ?
C52 C51 C46 C45 -1.6(8) . . . . ?
C52 C51 C46 C47 178.5(5) . . . . ?
C52 C43 C42 C41 -1.4(8) . . . . ?
C52 C43 C44 C45 -0.7(9) . . . . ?
C67 N7 C63 C64 -0.5(8) . . . . ?
C67 C68 C69 C70 -178.9(5) . . . . ?
C67 C66 C65 C64 0.5(9) . . . . ?
C33 C32 C31 N3 179.8(5) . . . . ?
C33 C32 C31 C30 -1.7(9) . . . . ?
C33 C34 C35 C36 -1.2(9) . . . . ?
C34 C35 C36 N4 0.4(8) . . . . ?
C7 C16 C15 C14 -179.3(5) . . . . ?
C7 C16 C15 C10 -0.2(7) . . . . ?
C7 C16 C3 C2 179.9(4) . . . . ?
C7 C16 C3 C4 -1.4(7) . . . . ?
C7 C8 C9 C10 0.5(9) . . . . ?
C7 C6 C5 C4 -1.0(9) . . . . ?
C68 N8 C72 C71 -0.6(8) . . . . ?
C68 C67 C66 C65 178.4(5) . . . . ?
C68 C69 C70 C71 -1.0(9) . . . . ?
C23 C24 C25 C26 -0.4(9) . . . . ?
C31 N3 C27 C28 -0.8(8) . . . . ?
C31 C30 C29 C28 1.0(9) . . . . ?
C31 C32 C33 C34 -178.5(5) . . . . ?
C2 C1 C14 C15 2.6(7) . . . . ?
C2 C1 C14 C13 -176.8(5) . . . . ?
C2 C3 C4 C5 -179.7(5) . . . . ?
C16 C7 C8 C9 -0.3(8) . . . . ?
C16 C7 C6 C5 1.1(8) . . . . ?
C16 C15 C14 C1 -1.5(7) . . . . ?
C16 C15 C14 C13 177.9(5) . . . . ?
C16 C15 C10 C9 0.4(7) . . . . ?
C16 C15 C10 C11 179.7(5) . . . . ?
C16 C3 C4 C5 1.6(8) . . . . ?
C38 C37 C50 C51 -4.5(7) . . . . ?
C38 C37 C50 C49 175.5(5) . . . . ?
C38 C39 C40 C41 178.9(5) . . . . ?
C8 C7 C16 C15 0.2(7) . . . . ?
C8 C7 C16 C3 -179.1(5) . . . . ?
C8 C7 C6 C5 -179.8(5) . . . . ?
C8 C9 C10 C15 -0.5(8) . . . . ?
C8 C9 C10 C11 -179.8(5) . . . . ?
C29 C30 C31 N3 -1.7(9) . . . . ?
C29 C30 C31 C32 179.9(5) . . . . ?
C29 C28 C27 N3 0.1(9) . . . . ?
C1 C2 C3 C16 0.4(7) . . . . ?
C1 C2 C3 C4 -178.3(5) . . . . ?
C1 C14 C13 C12 -178.5(5) . . . . ?
C66 C67 C68 N8 177.3(5) . . . . ?
C66 C67 C68 C69 -3.8(8) . . . . ?
C21 N2 C17 C18 -0.8(8) . . . . ?
C21 C20 C19 C18 0.9(9) . . . . ?
C22 N1 C26 C25 0.1(8) . . . . ?
C22 C23 C24 C25 0.4(9) . . . . ?
C22 C21 C20 C19 178.0(5) . . . . ?
C60 C59 C58 N6 -0.5(8) . . . . ?
C60 C59 C58 C57 -177.4(5) . . . . ?
C60 C61 C62 N6 1.4(9) . . . . ?
C57 N5 C53 C54 0.8(9) . . . . ?
C57 C56 C55 C54 0.6(9) . . . . ?
C15 C16 C3 C2 0.6(7) . . . . ?
C15 C16 C3 C4 179.4(5) . . . . ?
C15 C14 C13 C12 2.1(8) . . . . ?
C15 C10 C11 C12 2.7(8) . . . . ?
C39 C52 C51 C50 -1.3(7) . . . . ?
C39 C52 C51 C46 179.9(5) . . . . ?
C39 C52 C43 C42 0.5(7) . . . . ?
C39 C52 C43 C44 -178.8(5) . . . . ?
C39 C40 C41 C42 0.8(9) . . . . ?
C59 C60 C61 C62 0.1(9) . . . . ?
C6 C7 C16 C15 179.3(5) . . . . ?
C6 C7 C16 C3 0.1(7) . . . . ?
C6 C7 C8 C9 -179.4(6) . . . . ?
C36 N4 C32 C33 -1.1(8) . . . . ?
C36 N4 C32 C31 177.8(4) . . . . ?
C14 C15 C10 C9 179.5(5) . . . . ?
C14 C15 C10 C11 -1.2(7) . . . . ?
C14 C13 C12 C11 -0.6(9) . . . . ?
C61 C60 C59 C58 -0.5(9) . . . . ?
C58 N6 C62 C61 -2.4(8) . . . . ?
C58 C57 C56 C55 179.3(5) . . . . ?
C51 C52 C39 C38 0.3(7) . . . . ?
C51 C52 C39 C40 -179.1(5) . . . . ?
C51 C52 C43 C42 -179.4(5) . . . . ?
C51 C52 C43 C44 1.3(7) . . . . ?
C51 C50 C49 C48 -2.0(8) . . . . ?
C51 C46 C47 C48 -1.7(9) . . . . ?
C62 N6 C58 C57 179.1(5) . . . . ?
C62 N6 C58 C59 1.9(8) . . . . ?
C50 C37 C38 O4 -176.7(4) . . . . ?
C50 C37 C38 C39 3.7(7) . . . . ?
C50 C51 C46 C45 179.6(5) . . . . ?
C50 C51 C46 C47 -0.3(8) . . . . ?
C50 C49 C48 C47 0.0(9) . . . . ?
C27 N3 C31 C30 1.6(8) . . . . ?
C27 N3 C31 C32 -179.9(5) . . . . ?
C20 C21 C22 N1 -178.4(5) . . . . ?
C20 C21 C22 C23 -1.1(8) . . . . ?
C13 C12 C11 C10 -1.9(9) . . . . ?
C53 N5 C57 C58 180.0(5) . . . . ?
C53 N5 C57 C56 -0.6(8) . . . . ?
C53 C54 C55 C56 -0.5(10) . . . . ?
C24 C23 C22 N1 -0.1(8) . . . . ?
C24 C23 C22 C21 -177.1(5) . . . . ?
C24 C25 C26 N1 0.2(9) . . . . ?
C56 C57 C58 N6 178.9(5) . . . . ?
C56 C57 C58 C59 -4.0(9) . . . . ?
C9 C10 C11 C12 -178.0(5) . . . . ?
C65 C64 C63 N7 -1.0(8) . . . . ?
C43 C52 C39 C38 -179.6(4) . . . . ?
C43 C52 C39 C40 1.0(7) . . . . ?
C43 C52 C51 C50 178.6(5) . . . . ?
C43 C52 C51 C46 -0.2(7) . . . . ?
C43 C42 C41 C40 0.7(9) . . . . ?
C45 C46 C47 C48 178.4(6) . . . . ?
C3 C2 C1 O1 177.8(4) . . . . ?
C3 C2 C1 C14 -2.1(7) . . . . ?
C3 C16 C15 C14 -0.1(7) . . . . ?
C3 C16 C15 C10 179.0(5) . . . . ?
C3 C4 C5 C6 -0.4(9) . . . . ?
C55 C54 C53 N5 -0.2(10) . . . . ?
C63 N7 C67 C68 -178.3(4) . . . . ?
C63 N7 C67 C66 2.0(7) . . . . ?
C63 C64 C65 C66 1.0(9) . . . . ?
C17 N2 C21 C22 -178.2(4) . . . . ?
C17 N2 C21 C20 1.0(7) . . . . ?
C17 C18 C19 C20 -0.7(9) . . . . ?
C26 N1 C22 C23 -0.2(7) . . . . ?
C26 N1 C22 C21 177.1(4) . . . . ?
C72 N8 C68 C67 179.8(5) . . . . ?
C72 N8 C68 C69 0.9(7) . . . . ?
C72 C71 C70 C69 1.3(10) . . . . ?
C10 C15 C14 C1 179.4(4) . . . . ?
C10 C15 C14 C13 -1.2(7) . . . . ?
C42 C43 C44 C45 -180.0(6) . . . . ?
C46 C51 C50 C37 -177.8(5) . . . . ?
C46 C51 C50 C49 2.1(7) . . . . ?
C46 C45 C44 C43 -1.1(10) . . . . ?
C46 C47 C48 C49 1.9(10) . . . . ?
C02G C02N C02R C02Q 1.0(10) . . . . ?
C02G C02S C02T C02Q 0.0(12) . . . . ?
C44 C43 C42 C41 177.8(6) . . . . ?
C44 C45 C46 C51 2.2(9) . . . . ?
C44 C45 C46 C47 -177.9(6) . . . . ?
C02N C02G C02S C02T -0.3(11) . . . . ?
C02R C02Q C02T C02S 0.7(11) . . . . ?
C02S C02G C02N C02R -0.2(10) . . . . ?
C02T C02Q C02R C02N -1.2(11) . . . . ?
C73 C74 C75 C76 2(2) . . . . ?
C85 C86 C87 C88 2(2) . . . . ?
C74 C73 C78 C77 -0.4(18) . . . . ?
C89 C88 C87 C86 -1.7(18) . . . . ?
C77 C76 C75 C74 0.1(18) . . . . ?
C90 C85 C86 C87 -1(2) . . . . ?
C90 C89 C88 C87 0.5(17) . . . . ?
C78 C73 C74 C75 -2(2) . . . . ?
C78 C77 C76 C75 -2.2(15) . . . . ?
C88 C89 C90 C85 0.7(17) . . . . ?
C79 C84 C83 C82 -1.0(18) . . . . ?
C76 C77 C78 C73 2.4(16) . . . . ?
C86 C85 C90 C89 -1(2) . . . . ?
C84 C79 C80 C81 -1.9(19) . . . . ?
C82 C81 C80 C79 2(2) . . . . ?
C81 C82 C83 C84 1(2) . . . . ?
C83 C82 C81 C80 -2(2) . . . . ?
C80 C79 C84 C83 1.3(17) . . . . ?

_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 1.564
_oxdiff_exptl_absorpt_empirical_full_min 0.739
####################################################################### 
# 
# 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 2008487'
loop_
_audit_author_name
_audit_author_address
'Arijit Singha Hazari'
;Department of Chemistry, IIT Bombay
India
;
_audit_update_record             
;
2020-06-07 deposited with the CCDC.	2021-03-01 downloaded from the CCDC.
;
_audit_creation_date             2019-02-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H26 N6 Os, 2(Cl O4)'
_chemical_formula_sum            'C36 H26 Cl2 N6 O8 Os'
_chemical_formula_weight         931.73
_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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.7560(2)
_cell_length_b                   16.2063(4)
_cell_length_c                   20.8243(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.821(2)
_cell_angle_gamma                90
_cell_volume                     3275.52(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13325
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.9980
_cell_measurement_theta_min      1.9710
_shelx_estimated_absorpt_T_max   0.911
_shelx_estimated_absorpt_T_min   0.296
_exptl_absorpt_coefficient_mu    4.123
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64094
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.889
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1832
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.067
_exptl_crystal_size_min          0.023
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            18744
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.966
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  30.00   0.50    8.00    --  -20.00   0.00 -36.00  280
  2  ω    -59.00   2.50   0.50    8.00    --  -20.00  72.00-180.00  123
  3  ω    -36.00  -6.00   0.50    8.00    --  -20.00  72.00 108.00   60
  4  ω    -32.00  -1.00   0.50    8.00    --  -20.00 -72.00-180.00   62
  5  ω   -110.00 -61.50   0.50    8.00    --  -20.00   0.00-108.00   97
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0208530000
_diffrn_orient_matrix_UB_12      -0.0415793000
_diffrn_orient_matrix_UB_13      -0.0052444000
_diffrn_orient_matrix_UB_21      -0.0282484000
_diffrn_orient_matrix_UB_22      0.0102345000
_diffrn_orient_matrix_UB_23      -0.0317161000
_diffrn_orient_matrix_UB_31      0.0641192000
_diffrn_orient_matrix_UB_32      -0.0090390000
_diffrn_orient_matrix_UB_33      -0.0117502000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4981
_reflns_number_total             5769
_reflns_odcompleteness_completeness 90.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.97
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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         0.798
_refine_diff_density_min         -0.868
_refine_diff_density_rms         0.250
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         5769
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0327
_refine_ls_restrained_S_all      1.155
_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)+(0.0479P)²+4.3957P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0760
_refine_ls_wR_factor_ref         0.1039
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), C5(H5), C4(H4), C20(H20), C27(H27), C28(H28), C23(H23),
 C30(H30), C25(H25), C6(H6), C24(H24), C35(H35), C33(H33), C11(H11), C18(H18),
 C19(H19), C29(H29), C26(H26), C13(H13), C34(H34), C36(H36), C17(H17), C12(H12),
  C8(H8), C9(H9)
;
_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 0.61338(2) 0.32125(2) 0.63179(2) 0.01790(10) Uani 1 1 d . . . . .
Cl1 Cl 1.03264(14) 0.27010(10) 0.51946(7) 0.0249(3) Uani 1 1 d . . . . .
Cl2 Cl 0.34003(16) 0.14223(12) 0.76289(7) 0.0304(4) Uani 1 1 d . . . . .
O3 O 1.1387(4) 0.2735(3) 0.4766(2) 0.0340(11) Uani 1 1 d . . . . .
N1 N 0.4773(5) 0.2285(3) 0.6166(2) 0.0205(11) Uani 1 1 d . . . . .
H1 H 0.425570 0.213913 0.646942 0.025 Uiso 1 1 calc R . . . .
O1 O 1.0924(4) 0.2781(3) 0.5852(2) 0.0361(12) Uani 1 1 d . . . . .
O2 O 0.9366(5) 0.3368(3) 0.5049(3) 0.0397(13) Uani 1 1 d . . . . .
O4 O 0.9592(5) 0.1931(3) 0.5114(3) 0.0398(13) Uani 1 1 d . . . . .
N5 N 0.5719(5) 0.3496(3) 0.7253(2) 0.0218(11) Uani 1 1 d . . . . .
O7 O 0.3332(5) 0.1608(3) 0.8296(2) 0.0437(14) Uani 1 1 d . . . . .
O6 O 0.2820(5) 0.2094(3) 0.7232(2) 0.0397(12) Uani 1 1 d . . . . .
O8 O 0.2620(5) 0.0686(3) 0.7479(3) 0.0508(15) Uani 1 1 d . . . . .
N6 N 0.7574(5) 0.2510(3) 0.6870(2) 0.0209(11) Uani 1 1 d . . . . .
O5 O 0.4810(5) 0.1301(4) 0.7503(2) 0.0461(14) Uani 1 1 d . . . . .
N2 N 0.6475(4) 0.2760(3) 0.5446(2) 0.0176(11) Uani 1 1 d . . . . .
H2 H 0.715996 0.294952 0.524374 0.021 Uiso 1 1 calc R . . . .
N4 N 0.4826(5) 0.4111(3) 0.5927(2) 0.0222(12) Uani 1 1 d . . . . .
C5 C 0.6614(7) 0.1717(4) 0.3505(3) 0.0302(16) Uani 1 1 d . . . . .
H5 H 0.721885 0.191203 0.320907 0.036 Uiso 1 1 calc R . . . .
C2 C 0.5664(6) 0.2180(4) 0.5183(3) 0.0188(13) Uani 1 1 d . . . . .
C1 C 0.4668(6) 0.1901(4) 0.5610(3) 0.0189(13) Uani 1 1 d . . . . .
C4 C 0.6610(6) 0.2098(4) 0.4111(3) 0.0250(14) Uani 1 1 d . . . . .
H4 H 0.721165 0.254676 0.422531 0.030 Uiso 1 1 calc R . . . .
C20 C 0.7608(6) 0.5660(4) 0.6021(3) 0.0300(15) Uani 1 1 d . . . . .
H20 H 0.716928 0.615148 0.585757 0.036 Uiso 1 1 calc R . . . .
C3 C 0.5709(6) 0.1808(4) 0.4545(3) 0.0219(14) Uani 1 1 d . . . . .
C14 C 0.3710(5) 0.1239(4) 0.5408(3) 0.0220(14) Uani 1 1 d . . . . .
N3 N 0.7437(5) 0.4236(3) 0.6308(2) 0.0232(12) Uani 1 1 d . . . . .
C27 C 0.4722(6) 0.4011(4) 0.7417(3) 0.0271(15) Uani 1 1 d . . . . .
H27 H 0.416050 0.428383 0.708290 0.033 Uiso 1 1 calc R . . . .
C15 C 0.3804(6) 0.0863(4) 0.4790(3) 0.0224(13) Uani 1 1 d . . . . .
C28 C 0.4485(6) 0.4156(5) 0.8048(3) 0.0321(16) Uani 1 1 d . . . . .
H28 H 0.379316 0.453562 0.814500 0.038 Uiso 1 1 calc R . . . .
C23 C 0.4485(6) 0.5569(4) 0.5746(3) 0.0289(15) Uani 1 1 d . . . . .
H23 H 0.484667 0.611311 0.574801 0.035 Uiso 1 1 calc R . . . .
C30 C 0.6287(7) 0.3222(4) 0.8378(3) 0.0294(16) Uani 1 1 d . . . . .
H30 H 0.683983 0.293617 0.870790 0.035 Uiso 1 1 calc R . . . .
C25 C 0.2584(6) 0.4640(5) 0.5562(3) 0.0318(16) Uani 1 1 d . . . . .
H25 H 0.163779 0.453821 0.543147 0.038 Uiso 1 1 calc R . . . .
C31 C 0.6517(6) 0.3110(4) 0.7738(3) 0.0234(14) Uani 1 1 d . . . . .
C16 C 0.4793(6) 0.1151(4) 0.4367(3) 0.0220(13) Uani 1 1 d . . . . .
C6 C 0.5754(6) 0.1066(5) 0.3336(3) 0.0316(16) Uani 1 1 d . . . . .
H6 H 0.578450 0.081160 0.292706 0.038 Uiso 1 1 calc R . . . .
C24 C 0.3080(7) 0.5425(5) 0.5576(3) 0.0336(17) Uani 1 1 d . . . . .
H24 H 0.247411 0.587457 0.546989 0.040 Uiso 1 1 calc R . . . .
C35 C 0.9542(6) 0.1635(4) 0.7021(3) 0.0299(16) Uani 1 1 d . . . . .
H35 H 1.020564 0.130109 0.684042 0.036 Uiso 1 1 calc R . . . .
C33 C 0.8590(6) 0.2196(4) 0.7926(3) 0.0298(16) Uani 1 1 d . . . . .
H33 H 0.860275 0.226078 0.838040 0.036 Uiso 1 1 calc R . . . .
C11 C 0.1930(6) -0.0056(4) 0.5003(3) 0.0333(16) Uani 1 1 d . . . . .
H11 H 0.133847 -0.050542 0.487620 0.040 Uiso 1 1 calc R . . . .
C18 C 0.9610(6) 0.4914(5) 0.6415(3) 0.0295(16) Uani 1 1 d . . . . .
H18 H 1.057552 0.489090 0.653414 0.035 Uiso 1 1 calc R . . . .
C19 C 0.9009(7) 0.5645(5) 0.6187(3) 0.0321(16) Uani 1 1 d . . . . .
H19 H 0.955184 0.612560 0.614638 0.039 Uiso 1 1 calc R . . . .
C32 C 0.7590(6) 0.2577(4) 0.7520(3) 0.0227(14) Uani 1 1 d . . . . .
C29 C 0.5266(6) 0.3742(5) 0.8538(3) 0.0300(16) Uani 1 1 d . . . . .
H29 H 0.509919 0.381739 0.897615 0.036 Uiso 1 1 calc R . . . .
C26 C 0.3459(6) 0.3996(4) 0.5737(3) 0.0263(15) Uani 1 1 d . . . . .
H26 H 0.309903 0.345070 0.572601 0.032 Uiso 1 1 calc R . . . .
C13 C 0.2706(6) 0.0977(4) 0.5787(3) 0.0278(15) Uani 1 1 d . . . . .
H13 H 0.261686 0.123792 0.618917 0.033 Uiso 1 1 calc R . . . .
C34 C 0.9571(7) 0.1721(5) 0.7676(3) 0.0343(17) Uani 1 1 d . . . . .
H34 H 1.026405 0.145435 0.795466 0.041 Uiso 1 1 calc R . . . .
C36 C 0.8541(6) 0.2038(4) 0.6631(3) 0.0242(14) Uani 1 1 d . . . . .
H36 H 0.852757 0.198214 0.617588 0.029 Uiso 1 1 calc R . . . .
C22 C 0.5340(6) 0.4901(4) 0.5914(3) 0.0237(14) Uani 1 1 d . . . . .
C10 C 0.2911(6) 0.0203(4) 0.4589(3) 0.0305(16) Uani 1 1 d . . . . .
C21 C 0.6846(6) 0.4954(4) 0.6094(3) 0.0232(14) Uani 1 1 d . . . . .
C17 C 0.8824(6) 0.4230(4) 0.6468(3) 0.0239(14) Uani 1 1 d . . . . .
H17 H 0.925640 0.373250 0.662077 0.029 Uiso 1 1 calc R . . . .
C12 C 0.1815(6) 0.0324(5) 0.5577(3) 0.0324(16) Uani 1 1 d . . . . .
H12 H 0.112846 0.014739 0.583963 0.039 Uiso 1 1 calc R . . . .
C8 C 0.3926(7) 0.0088(5) 0.3575(4) 0.0408(19) Uani 1 1 d . . . . .
H8 H 0.397492 -0.017936 0.317231 0.049 Uiso 1 1 calc R . . . .
C7 C 0.4827(6) 0.0767(4) 0.3757(3) 0.0286(15) Uani 1 1 d . . . . .
C9 C 0.3017(7) -0.0170(5) 0.3973(3) 0.0383(18) Uani 1 1 d . . . . .
H9 H 0.242196 -0.061597 0.384073 0.046 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Os1 N1 2.008(5) . ?
Os1 N5 2.080(5) . ?
Os1 N6 2.065(5) . ?
Os1 N2 2.018(5) . ?
Os1 N4 2.049(5) . ?
Os1 N3 2.092(5) . ?
Cl1 O3 1.435(4) . ?
Cl1 O1 1.438(5) . ?
Cl1 O2 1.442(5) . ?
Cl1 O4 1.440(5) . ?
Cl2 O7 1.428(5) . ?
Cl2 O6 1.446(5) . ?
Cl2 O8 1.432(5) . ?
Cl2 O5 1.439(4) . ?
N1 C1 1.310(8) . ?
N5 C27 1.352(8) . ?
N5 C31 1.362(8) . ?
N6 C32 1.358(7) . ?
N6 C36 1.349(8) . ?
N2 C2 1.312(7) . ?
N4 C26 1.365(7) . ?
N4 C22 1.377(8) . ?
C5 C4 1.404(9) . ?
C5 C6 1.371(9) . ?
C2 C1 1.454(8) . ?
C2 C3 1.463(8) . ?
C1 C14 1.456(8) . ?
C4 C3 1.405(8) . ?
C20 C19 1.376(9) . ?
C20 C21 1.382(9) . ?
C3 C16 1.416(9) . ?
C14 C15 1.436(9) . ?
C14 C13 1.386(8) . ?
N3 C21 1.354(8) . ?
N3 C17 1.360(7) . ?
C27 C28 1.377(8) . ?
C15 C16 1.448(8) . ?
C15 C10 1.415(9) . ?
C28 C29 1.384(9) . ?
C23 C24 1.400(9) . ?
C23 C22 1.389(9) . ?
C30 C31 1.386(9) . ?
C30 C29 1.372(9) . ?
C25 C24 1.359(10) . ?
C25 C26 1.375(9) . ?
C31 C32 1.464(9) . ?
C16 C7 1.419(9) . ?
C6 C7 1.407(9) . ?
C35 C34 1.367(9) . ?
C35 C36 1.372(9) . ?
C33 C32 1.371(8) . ?
C33 C34 1.372(9) . ?
C11 C10 1.414(9) . ?
C11 C12 1.360(10) . ?
C18 C19 1.384(10) . ?
C18 C17 1.359(9) . ?
C13 C12 1.411(9) . ?
C22 C21 1.481(8) . ?
C10 C9 1.432(10) . ?
C8 C7 1.434(10) . ?
C8 C9 1.340(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
N1 Os1 N5 97.13(19) . . ?
N1 Os1 N6 94.4(2) . . ?
N1 Os1 N2 75.72(19) . . ?
N1 Os1 N4 95.4(2) . . ?
N1 Os1 N3 169.91(19) . . ?
N5 Os1 N3 90.59(19) . . ?
N6 Os1 N5 77.67(19) . . ?
N6 Os1 N3 93.6(2) . . ?
N2 Os1 N5 171.3(2) . . ?
N2 Os1 N6 97.79(19) . . ?
N2 Os1 N4 93.05(19) . . ?
N2 Os1 N3 97.08(18) . . ?
N4 Os1 N5 92.48(19) . . ?
N4 Os1 N6 166.9(2) . . ?
N4 Os1 N3 77.7(2) . . ?
O3 Cl1 O1 109.9(3) . . ?
O3 Cl1 O2 109.5(3) . . ?
O3 Cl1 O4 110.0(3) . . ?
O1 Cl1 O2 108.9(3) . . ?
O1 Cl1 O4 109.8(3) . . ?
O4 Cl1 O2 108.7(3) . . ?
O7 Cl2 O6 110.0(3) . . ?
O7 Cl2 O8 108.1(3) . . ?
O7 Cl2 O5 110.2(3) . . ?
O8 Cl2 O6 109.5(3) . . ?
O8 Cl2 O5 110.1(3) . . ?
O5 Cl2 O6 108.9(3) . . ?
C1 N1 Os1 119.1(4) . . ?
C27 N5 Os1 125.9(4) . . ?
C27 N5 C31 117.9(5) . . ?
C31 N5 Os1 116.2(4) . . ?
C32 N6 Os1 116.7(4) . . ?
C36 N6 Os1 124.7(4) . . ?
C36 N6 C32 118.5(5) . . ?
C2 N2 Os1 119.2(4) . . ?
C26 N4 Os1 124.7(5) . . ?
C26 N4 C22 117.9(6) . . ?
C22 N4 Os1 117.1(4) . . ?
C6 C5 C4 120.7(6) . . ?
N2 C2 C1 112.3(5) . . ?
N2 C2 C3 126.9(5) . . ?
C1 C2 C3 120.7(5) . . ?
N1 C1 C2 113.3(5) . . ?
N1 C1 C14 126.6(5) . . ?
C2 C1 C14 120.1(5) . . ?
C5 C4 C3 119.4(6) . . ?
C19 C20 C21 119.3(7) . . ?
C4 C3 C2 121.7(6) . . ?
C4 C3 C16 120.1(6) . . ?
C16 C3 C2 118.1(5) . . ?
C15 C14 C1 118.3(5) . . ?
C13 C14 C1 122.1(6) . . ?
C13 C14 C15 119.6(6) . . ?
C21 N3 Os1 116.5(4) . . ?
C21 N3 C17 117.9(5) . . ?
C17 N3 Os1 125.6(5) . . ?
N5 C27 C28 122.8(6) . . ?
C14 C15 C16 121.0(6) . . ?
C10 C15 C14 119.5(6) . . ?
C10 C15 C16 119.5(6) . . ?
C27 C28 C29 119.2(6) . . ?
C22 C23 C24 118.8(6) . . ?
C29 C30 C31 120.5(6) . . ?
C24 C25 C26 119.7(6) . . ?
N5 C31 C30 121.1(6) . . ?
N5 C31 C32 114.5(5) . . ?
C30 C31 C32 124.4(6) . . ?
C3 C16 C15 121.7(6) . . ?
C3 C16 C7 119.6(6) . . ?
C7 C16 C15 118.7(6) . . ?
C5 C6 C7 121.4(6) . . ?
C25 C24 C23 119.9(7) . . ?
C34 C35 C36 118.9(6) . . ?
C32 C33 C34 119.9(6) . . ?
C12 C11 C10 121.5(6) . . ?
C17 C18 C19 120.2(6) . . ?
C20 C19 C18 118.5(6) . . ?
N6 C32 C31 114.8(5) . . ?
N6 C32 C33 121.0(6) . . ?
C33 C32 C31 124.2(6) . . ?
C30 C29 C28 118.5(6) . . ?
N4 C26 C25 122.4(6) . . ?
C14 C13 C12 120.2(6) . . ?
C35 C34 C33 119.5(6) . . ?
N6 C36 C35 122.2(6) . . ?
N4 C22 C23 121.3(5) . . ?
N4 C22 C21 113.8(6) . . ?
C23 C22 C21 125.0(6) . . ?
C15 C10 C9 119.0(6) . . ?
C11 C10 C15 118.6(6) . . ?
C11 C10 C9 122.4(6) . . ?
C20 C21 C22 123.5(6) . . ?
N3 C21 C20 122.1(6) . . ?
N3 C21 C22 114.3(6) . . ?
C18 C17 N3 122.0(6) . . ?
C11 C12 C13 120.6(6) . . ?
C9 C8 C7 120.2(6) . . ?
C16 C7 C8 120.2(6) . . ?
C6 C7 C16 118.7(6) . . ?
C6 C7 C8 121.1(6) . . ?
C8 C9 C10 122.3(7) . . ?

_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 1.425
_oxdiff_exptl_absorpt_empirical_full_min 0.829
####################################################################### 
# 
# 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)
_database_code_depnum_ccdc_archive 'CCDC 2008485'
loop_
_audit_author_name
_audit_author_address
'Arijit Singha Hazari'
;Department of Chemistry, IIT Bombay
India
;
_audit_update_record             
;
2020-06-07 deposited with the CCDC.	2021-03-01 downloaded from the CCDC.
;
_audit_creation_date             2019-02-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C36 H24 N4 O2 Os), 2(Cl O4), C6 H6'
_chemical_formula_sum            'C78 H54 Cl2 N8 O12 Os2'
_chemical_formula_weight         1746.59
_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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.2362(2)
_cell_length_b                   25.7702(4)
_cell_length_c                   19.8131(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.6620(10)
_cell_angle_gamma                90
_cell_volume                     8281.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    41148
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.1030
_cell_measurement_theta_min      1.9080
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.190
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73751
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3440
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            58560
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.886
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -63.00  70.00   0.50    8.00    --  -20.00   0.00-108.00  266
  2  ω    -85.50  19.00   0.50    8.00    --  -20.00 -72.00 108.00  209
  3  ω    -73.00 -43.00   0.50    8.00    --  -20.00 -72.00-108.00   60
  4  ω   -110.00   0.50   0.50    8.00    --  -20.00   0.00-180.00  221
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0245605000
_diffrn_orient_matrix_UB_12      -0.0226355000
_diffrn_orient_matrix_UB_13      -0.0024017000
_diffrn_orient_matrix_UB_21      0.0325065000
_diffrn_orient_matrix_UB_22      0.0123988000
_diffrn_orient_matrix_UB_23      0.0189208000
_diffrn_orient_matrix_UB_31      -0.0159256000
_diffrn_orient_matrix_UB_32      -0.0095459000
_diffrn_orient_matrix_UB_33      0.0303415000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12969
_reflns_number_total             14538
_reflns_odcompleteness_completeness 91.13
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.07
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         2.015
_refine_diff_density_min         -2.837
_refine_diff_density_rms         0.214
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.311
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     835
_refine_ls_number_reflns         14538
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0669
_refine_ls_restrained_S_all      1.311
_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)+(0.0002P)²+155.1254P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1465
_refine_ls_wR_factor_ref         0.1496
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C9) = Uanis(C14) = Uanis(N2) = Uanis(C39) = Uanis(C52) = Uanis(C40) =
Uanis(C43) = Uanis(C42) = Uanis(C46) = Uanis(C44) = Uanis(C50) = Uanis(C37) =
Uanis(C6) = Uanis(C10) = Uanis(C63)
3.a Aromatic/amide H refined with riding coordinates:
 C62(H62), C71(H71), C72(H72), C34(H34), C24(H24), C30(H30), C27(H27),
 C26(H26), C20(H20), C59(H59), C9(H9), C25(H25), C4(H4), C60(H60), C8(H8),
 C70(H70), C49(H49), C33(H33), C69(H69), C53(H53), C45(H45), C40(H40), C56(H56),
  C47(H47), C36(H36), C55(H55), C65(H65), C66(H66), C63(H63), C23(H23),
 C17(H17), C61(H61), C18(H18), C28(H28), C19(H19), C35(H35), C11(H11), C29(H29),
  C48(H48), C6(H6), C54(H54), C44(H44), C12(H12), C64(H64), C5(H5), C41(H41),
 C13(H13), C77(H77), C42(H42), C76(H76), C73(H73), C74(H74), C78(H78), C75(H75)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Os2 Os 0.66188(2) 0.39816(2) 0.53015(2) 0.01963(11) Uani 1 1 d . . . . .
Os1 Os 0.83890(2) 0.10459(2) 0.49016(2) 0.01945(11) Uani 1 1 d . . . . .
Cl2 Cl 0.73593(13) 0.52242(10) 0.75232(14) 0.0291(6) Uani 1 1 d . . . . .
Cl1 Cl 0.7459(2) 0.33948(10) 0.25706(14) 0.0366(6) Uani 1 1 d . . . . .
O3 O 0.7663(4) 0.3929(3) 0.4769(3) 0.0238(15) Uani 1 1 d . . . . .
O2 O 0.7369(4) 0.1094(3) 0.5472(3) 0.0241(15) Uani 1 1 d . . . . .
O1 O 0.7918(4) 0.0307(3) 0.4786(3) 0.0259(16) Uani 1 1 d . . . . .
O4 O 0.7050(4) 0.4733(3) 0.5401(3) 0.0234(15) Uani 1 1 d . . . . .
N4 N 0.9172(5) 0.0785(3) 0.5680(4) 0.0199(17) Uani 1 1 d . . . . .
N8 N 0.7297(5) 0.3712(3) 0.6123(4) 0.0233(18) Uani 1 1 d . . . . .
N3 N 0.9435(5) 0.0916(3) 0.4420(4) 0.0214(18) Uani 1 1 d . . . . .
O5 O 0.8096(5) 0.5109(4) 0.7179(5) 0.058(3) Uani 1 1 d . . . . .
N5 N 0.5518(5) 0.4117(3) 0.5729(4) 0.0215(18) Uani 1 1 d . . . . .
N7 N 0.6382(5) 0.3208(3) 0.5238(4) 0.0257(19) Uani 1 1 d . . . . .
C2 C 0.6946(6) 0.0664(4) 0.5475(5) 0.022(2) Uani 1 1 d . . . . .
N6 N 0.5894(5) 0.4207(3) 0.4483(4) 0.0229(18) Uani 1 1 d . . . . .
O6 O 0.6743(5) 0.4831(3) 0.7393(5) 0.045(2) Uani 1 1 d . . . . .
N2 N 0.8633(6) 0.1816(4) 0.4999(5) 0.0353(7) Uani 1 1 d . . . . .
N1 N 0.7699(5) 0.1349(3) 0.4102(4) 0.0204(17) Uani 1 1 d . . . . .
C39 C 0.8169(7) 0.5290(5) 0.5052(6) 0.0353(7) Uani 1 1 d . . . . .
C22 C 0.7666(6) 0.1876(4) 0.4064(5) 0.023(2) Uani 1 1 d . . . . .
O11 O 0.6736(6) 0.3108(4) 0.2386(6) 0.062(3) Uani 1 1 d . . . . .
C62 C 0.6143(6) 0.4241(4) 0.3851(5) 0.023(2) Uani 1 1 d . . . . .
H62 H 0.668243 0.414562 0.377288 0.028 Uiso 1 1 calc R . . . .
C58 C 0.5094(6) 0.4353(4) 0.4612(5) 0.024(2) Uani 1 1 d . . . . .
C71 C 0.8302(7) 0.3799(5) 0.7040(5) 0.034(3) Uani 1 1 d . . . . .
H71 H 0.862953 0.401395 0.731760 0.041 Uiso 1 1 calc R . . . .
C72 C 0.7771(6) 0.4012(4) 0.6541(5) 0.026(2) Uani 1 1 d . . . . .
H72 H 0.774385 0.437087 0.649443 0.032 Uiso 1 1 calc R . . . .
C37 C 0.8046(7) 0.4373(5) 0.4733(6) 0.0353(7) Uani 1 1 d . . . . .
C34 C 1.0304(7) 0.0411(5) 0.6646(6) 0.036(3) Uani 1 1 d . . . . .
H34 H 1.067680 0.028087 0.697425 0.043 Uiso 1 1 calc R . . . .
C24 C 0.6704(7) 0.1832(5) 0.3114(5) 0.032(3) Uani 1 1 d . . . . .
H24 H 0.636607 0.199336 0.278508 0.039 Uiso 1 1 calc R . . . .
O12 O 0.7336(6) 0.3938(4) 0.2514(6) 0.067(3) Uani 1 1 d . . . . .
C30 C 1.0830(7) 0.0601(4) 0.4516(6) 0.032(3) Uani 1 1 d . . . . .
H30 H 1.126682 0.046530 0.478088 0.038 Uiso 1 1 calc R . . . .
C27 C 0.9560(7) 0.1006(4) 0.3757(5) 0.031(2) Uani 1 1 d . . . . .
H27 H 0.912708 0.114987 0.349649 0.037 Uiso 1 1 calc R . . . .
C26 C 0.7254(6) 0.1066(4) 0.3648(5) 0.025(2) Uani 1 1 d . . . . .
H26 H 0.728474 0.070644 0.367001 0.030 Uiso 1 1 calc R . . . .
C20 C 0.8255(7) 0.2679(4) 0.4621(5) 0.028(2) Uani 1 1 d . . . . .
H20 H 0.795960 0.289386 0.431914 0.033 Uiso 1 1 calc R . . . .
C59 C 0.4587(6) 0.4533(4) 0.4084(5) 0.028(2) Uani 1 1 d . . . . .
H59 H 0.405352 0.463824 0.416702 0.034 Uiso 1 1 calc R . . . .
C31 C 1.0103(7) 0.0711(4) 0.4795(5) 0.028(2) Uani 1 1 d . . . . .
C38 C 0.7725(6) 0.4799(4) 0.5076(5) 0.026(2) Uani 1 1 d . . . . .
O8 O 0.7523(7) 0.5250(5) 0.8218(5) 0.069(3) Uani 1 1 d . . . . .
C32 C 0.9930(6) 0.0633(4) 0.5512(5) 0.025(2) Uani 1 1 d . . . . .
C9 C 0.4814(7) -0.0747(5) 0.5791(6) 0.0353(7) Uani 1 1 d . . . . .
H9 H 0.450333 -0.105027 0.577666 0.042 Uiso 1 1 calc R . . . .
C21 C 0.8189(6) 0.2139(4) 0.4573(5) 0.025(2) Uani 1 1 d . . . . .
C25 C 0.6750(6) 0.1294(4) 0.3145(5) 0.030(2) Uani 1 1 d . . . . .
H25 H 0.644839 0.109062 0.283529 0.036 Uiso 1 1 calc R . . . .
C50 C 0.8782(7) 0.4427(5) 0.4333(6) 0.0353(7) Uani 1 1 d . . . . .
C4 C 0.5936(7) 0.1041(5) 0.6253(5) 0.034(3) Uani 1 1 d . . . . .
H4 H 0.625214 0.134143 0.629267 0.041 Uiso 1 1 calc R . . . .
C60 C 0.4858(7) 0.4561(4) 0.3439(6) 0.035(3) Uani 1 1 d . . . . .
H60 H 0.450778 0.468116 0.308886 0.041 Uiso 1 1 calc R . . . .
C67 C 0.6792(6) 0.2898(4) 0.5719(5) 0.025(2) Uani 1 1 d . . . . .
C1 C 0.7210(6) 0.0244(4) 0.5110(5) 0.023(2) Uani 1 1 d . . . . .
O7 O 0.7055(7) 0.5711(4) 0.7293(8) 0.093(4) Uani 1 1 d . . . . .
C8 C 0.4546(7) -0.0351(5) 0.6153(6) 0.040(3) Uani 1 1 d . . . . .
H8 H 0.406380 -0.038533 0.638524 0.047 Uiso 1 1 calc R . . . .
C70 C 0.8340(7) 0.3262(5) 0.7120(5) 0.035(3) Uani 1 1 d . . . . .
H70 H 0.869919 0.311167 0.744312 0.042 Uiso 1 1 calc R . . . .
C49 C 0.9081(6) 0.4009(5) 0.3975(5) 0.032(3) Uani 1 1 d . . . . .
H49 H 0.880410 0.369323 0.397653 0.039 Uiso 1 1 calc R . . . .
C33 C 1.0514(7) 0.0445(4) 0.5989(6) 0.032(3) Uani 1 1 d . . . . .
H33 H 1.103465 0.034457 0.586249 0.039 Uiso 1 1 calc R . . . .
C68 C 0.7314(6) 0.3183(4) 0.6207(5) 0.027(2) Uani 1 1 d . . . . .
C69 C 0.7825(6) 0.2956(4) 0.6703(5) 0.031(2) Uani 1 1 d . . . . .
H69 H 0.782432 0.259766 0.675822 0.037 Uiso 1 1 calc R . . . .
C53 C 0.5384(7) 0.4052(5) 0.6391(5) 0.034(3) Uani 1 1 d . . . . .
H53 H 0.581750 0.394617 0.668176 0.041 Uiso 1 1 calc R . . . .
C45 C 1.0257(7) 0.5467(6) 0.3926(6) 0.048(4) Uani 1 1 d . . . . .
H45 H 1.072268 0.551197 0.367577 0.058 Uiso 1 1 calc R . . . .
C40 C 0.7874(7) 0.5722(4) 0.5451(6) 0.0353(7) Uani 1 1 d . . . . .
H40 H 0.742370 0.568250 0.571938 0.042 Uiso 1 1 calc R . . . .
C56 C 0.4103(7) 0.4384(4) 0.5558(6) 0.032(3) Uani 1 1 d . . . . .
H56 H 0.367798 0.450178 0.526654 0.039 Uiso 1 1 calc R . . . .
C47 C 1.0194(7) 0.4534(6) 0.3603(6) 0.046(3) Uani 1 1 d . . . . .
H47 H 1.067258 0.456419 0.336635 0.055 Uiso 1 1 calc R . . . .
C3 C 0.6208(6) 0.0640(4) 0.5856(5) 0.025(2) Uani 1 1 d . . . . .
C36 C 0.8965(7) 0.0757(4) 0.6331(5) 0.031(3) Uani 1 1 d . . . . .
H36 H 0.844364 0.086122 0.645365 0.037 Uiso 1 1 calc R . . . .
C55 C 0.3964(6) 0.4304(5) 0.6226(6) 0.039(3) Uani 1 1 d . . . . .
H55 H 0.344406 0.435834 0.639146 0.047 Uiso 1 1 calc R . . . .
C65 C 0.6186(7) 0.2136(4) 0.5211(6) 0.037(3) Uani 1 1 d . . . . .
H65 H 0.612878 0.177739 0.519367 0.044 Uiso 1 1 calc R . . . .
C66 C 0.6693(6) 0.2366(4) 0.5710(6) 0.030(2) Uani 1 1 d . . . . .
H66 H 0.696488 0.216158 0.603690 0.036 Uiso 1 1 calc R . . . .
C63 C 0.5895(7) 0.2977(5) 0.4771(6) 0.0353(7) Uani 1 1 d . . . . .
H63 H 0.562532 0.318480 0.444698 0.042 Uiso 1 1 calc R . . . .
C46 C 0.9892(7) 0.4967(5) 0.3943(6) 0.0353(7) Uani 1 1 d . . . . .
C23 C 0.7166(6) 0.2125(4) 0.3576(5) 0.029(2) Uani 1 1 d . . . . .
H23 H 0.714391 0.248584 0.356059 0.035 Uiso 1 1 calc R . . . .
C57 C 0.4898(6) 0.4289(4) 0.5311(5) 0.024(2) Uani 1 1 d . . . . .
C17 C 0.9158(6) 0.2031(4) 0.5484(5) 0.028(2) Uani 1 1 d . . . . .
H17 H 0.948208 0.181429 0.576070 0.034 Uiso 1 1 calc R . . . .
C61 C 0.5655(6) 0.4407(4) 0.3312(5) 0.028(2) Uani 1 1 d . . . . .
H61 H 0.585022 0.441742 0.287798 0.034 Uiso 1 1 calc R . . . .
C16 C 0.5742(6) 0.0162(4) 0.5824(5) 0.026(2) Uani 1 1 d . . . . .
C18 C 0.9217(7) 0.2555(4) 0.5570(6) 0.031(2) Uani 1 1 d . . . . .
H18 H 0.955223 0.268988 0.592108 0.037 Uiso 1 1 calc R . . . .
C52 C 0.8864(7) 0.5348(5) 0.4673(6) 0.0353(7) Uani 1 1 d . . . . .
C28 C 1.0258(8) 0.0903(5) 0.3451(6) 0.039(3) Uani 1 1 d . . . . .
H28 H 1.030086 0.097130 0.299342 0.047 Uiso 1 1 calc R . . . .
C19 C 0.8776(8) 0.2890(4) 0.5134(6) 0.037(3) Uani 1 1 d . . . . .
H19 H 0.882735 0.324724 0.518312 0.045 Uiso 1 1 calc R . . . .
C35 C 0.9537(8) 0.0572(5) 0.6818(6) 0.037(3) Uani 1 1 d . . . . .
H35 H 0.939601 0.055678 0.726696 0.045 Uiso 1 1 calc R . . . .
C15 C 0.6009(6) -0.0264(4) 0.5439(5) 0.029(2) Uani 1 1 d . . . . .
C11 C 0.5815(7) -0.1155(5) 0.5051(6) 0.040(3) Uani 1 1 d . . . . .
H11 H 0.551208 -0.146196 0.503724 0.048 Uiso 1 1 calc R . . . .
C29 C 1.0918(7) 0.0693(5) 0.3830(6) 0.037(3) Uani 1 1 d . . . . .
H29 H 1.140873 0.061407 0.362846 0.045 Uiso 1 1 calc R . . . .
C51 C 0.9161(6) 0.4913(5) 0.4330(5) 0.031(3) Uani 1 1 d . . . . .
C48 C 0.9787(7) 0.4060(6) 0.3615(6) 0.042(3) Uani 1 1 d . . . . .
H48 H 0.998961 0.377682 0.338298 0.050 Uiso 1 1 calc R . . . .
C7 C 0.5010(7) 0.0141(5) 0.6189(5) 0.035(3) Uani 1 1 d . . . . .
C6 C 0.4742(7) 0.0561(5) 0.6554(6) 0.0353(7) Uani 1 1 d . . . . .
H6 H 0.424730 0.053976 0.677057 0.042 Uiso 1 1 calc R . . . .
C54 C 0.4612(7) 0.4139(5) 0.6651(6) 0.041(3) Uani 1 1 d . . . . .
H54 H 0.453385 0.408655 0.710812 0.050 Uiso 1 1 calc R . . . .
C44 C 0.9967(7) 0.5870(5) 0.4247(6) 0.0353(7) Uani 1 1 d . . . . .
H44 H 1.023135 0.618860 0.420888 0.042 Uiso 1 1 calc R . . . .
C12 C 0.6530(8) -0.1117(4) 0.4705(7) 0.045(3) Uani 1 1 d . . . . .
H12 H 0.670156 -0.140448 0.446385 0.054 Uiso 1 1 calc R . . . .
C64 C 0.5763(8) 0.2449(4) 0.4738(6) 0.037(3) Uani 1 1 d . . . . .
H64 H 0.540317 0.230630 0.440922 0.044 Uiso 1 1 calc R . . . .
C5 C 0.5199(8) 0.1012(6) 0.6599(6) 0.044(3) Uani 1 1 d . . . . .
H5 H 0.502408 0.129085 0.685396 0.053 Uiso 1 1 calc R . . . .
C10 C 0.5547(7) -0.0733(5) 0.5423(6) 0.0353(7) Uani 1 1 d . . . . .
C41 C 0.8289(8) 0.6200(5) 0.5419(8) 0.051(4) Uani 1 1 d . . . . .
H41 H 0.811413 0.648257 0.566732 0.061 Uiso 1 1 calc R . . . .
C13 C 0.7008(8) -0.0664(4) 0.4699(6) 0.036(3) Uani 1 1 d . . . . .
H13 H 0.747419 -0.064265 0.444458 0.044 Uiso 1 1 calc R . . . .
C77 C 0.7155(8) 0.5234(6) 0.2232(6) 0.045(3) Uani 1 1 d . . . . .
H77 H 0.688304 0.494401 0.205428 0.054 Uiso 1 1 calc R . . . .
C14 C 0.6753(7) -0.0237(5) 0.5100(6) 0.0353(7) Uani 1 1 d . . . . .
C42 C 0.8944(7) 0.6246(5) 0.5027(6) 0.0353(7) Uani 1 1 d . . . . .
H42 H 0.920261 0.656668 0.500088 0.042 Uiso 1 1 calc R . . . .
C76 C 0.6904(7) 0.5719(6) 0.2048(6) 0.046(3) Uani 1 1 d . . . . .
H76 H 0.644541 0.575837 0.175338 0.055 Uiso 1 1 calc R . . . .
C73 C 0.8210(8) 0.5608(6) 0.2951(6) 0.049(3) Uani 1 1 d . . . . .
H73 H 0.864794 0.556895 0.326561 0.059 Uiso 1 1 calc R . . . .
C74 C 0.7957(8) 0.6104(5) 0.2753(7) 0.050(3) Uani 1 1 d . . . . .
H74 H 0.822059 0.639718 0.293209 0.060 Uiso 1 1 calc R . . . .
C43 C 0.9244(7) 0.5836(5) 0.4662(6) 0.0353(7) Uani 1 1 d . . . . .
O9 O 0.7733(13) 0.3273(6) 0.3203(8) 0.184(11) Uani 1 1 d . . . . .
C78 C 0.7820(8) 0.5178(5) 0.2686(6) 0.042(3) Uani 1 1 d . . . . .
H78 H 0.800241 0.484832 0.281139 0.050 Uiso 1 1 calc R . . . .
C75 C 0.7309(10) 0.6150(6) 0.2287(7) 0.065(5) Uani 1 1 d . . . . .
H75 H 0.714479 0.647672 0.213383 0.078 Uiso 1 1 calc R . . . .
O10 O 0.8036(10) 0.3274(5) 0.2093(10) 0.137(7) 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
Os2 O3 2.043(7) . ?
Os2 O4 2.066(7) . ?
Os2 N8 2.044(8) . ?
Os2 N5 2.042(8) . ?
Os2 N7 2.033(8) . ?
Os2 N6 2.043(8) . ?
Os1 O2 2.051(7) . ?
Os1 O1 2.062(7) . ?
Os1 N4 2.064(8) . ?
Os1 N3 2.015(8) . ?
Os1 N2 2.031(10) . ?
Os1 N1 2.053(8) . ?
Cl2 O5 1.436(8) . ?
Cl2 O6 1.439(8) . ?
Cl2 O8 1.391(10) . ?
Cl2 O7 1.415(11) . ?
Cl1 O11 1.420(9) . ?
Cl1 O12 1.416(10) . ?
Cl1 O9 1.348(11) . ?
Cl1 O10 1.397(13) . ?
O3 C37 1.306(13) . ?
O2 C2 1.304(12) . ?
O1 C1 1.351(12) . ?
O4 C38 1.307(12) . ?
N4 C32 1.348(13) . ?
N4 C36 1.351(13) . ?
N8 C72 1.348(13) . ?
N8 C68 1.373(13) . ?
N3 C27 1.358(13) . ?
N3 C31 1.389(13) . ?
N5 C53 1.350(13) . ?
N5 C57 1.350(12) . ?
N7 C67 1.389(13) . ?
N7 C63 1.330(13) . ?
C2 C1 1.381(15) . ?
C2 C3 1.447(14) . ?
N6 C62 1.336(13) . ?
N6 C58 1.387(13) . ?
N2 C21 1.368(13) . ?
N2 C17 1.371(13) . ?
N1 C22 1.359(13) . ?
N1 C26 1.342(12) . ?
C39 C38 1.457(15) . ?
C39 C40 1.459(17) . ?
C39 C52 1.393(17) . ?
C22 C21 1.455(14) . ?
C22 C23 1.391(14) . ?
C62 H62 0.9300 . ?
C62 C61 1.369(14) . ?
C58 C59 1.380(14) . ?
C58 C57 1.445(15) . ?
C71 H71 0.9300 . ?
C71 C72 1.394(14) . ?
C71 C70 1.395(16) . ?
C72 H72 0.9300 . ?
C37 C38 1.404(16) . ?
C37 C50 1.471(17) . ?
C34 H34 0.9300 . ?
C34 C33 1.364(16) . ?
C34 C35 1.370(16) . ?
C24 H24 0.9300 . ?
C24 C25 1.389(16) . ?
C24 C23 1.381(15) . ?
C30 H30 0.9300 . ?
C30 C31 1.356(15) . ?
C30 C29 1.395(16) . ?
C27 H27 0.9300 . ?
C27 C28 1.336(15) . ?
C26 H26 0.9300 . ?
C26 C25 1.390(14) . ?
C20 H20 0.9300 . ?
C20 C21 1.399(14) . ?
C20 C19 1.402(15) . ?
C59 H59 0.9300 . ?
C59 C60 1.371(16) . ?
C31 C32 1.475(15) . ?
C32 C33 1.394(14) . ?
C9 H9 0.9300 . ?
C9 C8 1.332(17) . ?
C9 C10 1.424(17) . ?
C25 H25 0.9300 . ?
C50 C49 1.391(17) . ?
C50 C51 1.396(16) . ?
C4 H4 0.9300 . ?
C4 C3 1.383(16) . ?
C4 C5 1.410(16) . ?
C60 H60 0.9300 . ?
C60 C61 1.388(15) . ?
C67 C68 1.454(14) . ?
C67 C66 1.382(15) . ?
C1 C14 1.446(14) . ?
C8 H8 0.9300 . ?
C8 C7 1.475(17) . ?
C70 H70 0.9300 . ?
C70 C69 1.391(16) . ?
C49 H49 0.9300 . ?
C49 C48 1.384(15) . ?
C33 H33 0.9300 . ?
C68 C69 1.387(14) . ?
C69 H69 0.9300 . ?
C53 H53 0.9300 . ?
C53 C54 1.395(15) . ?
C45 H45 0.9300 . ?
C45 C46 1.419(18) . ?
C45 C44 1.316(18) . ?
C40 H40 0.9300 . ?
C40 C41 1.407(17) . ?
C56 H56 0.9300 . ?
C56 C55 1.369(16) . ?
C56 C57 1.423(14) . ?
C47 H47 0.9300 . ?
C47 C46 1.405(18) . ?
C47 C48 1.389(19) . ?
C3 C16 1.445(15) . ?
C36 H36 0.9300 . ?
C36 C35 1.392(15) . ?
C55 H55 0.9300 . ?
C55 C54 1.383(16) . ?
C65 H65 0.9300 . ?
C65 C66 1.388(15) . ?
C65 C64 1.394(16) . ?
C66 H66 0.9300 . ?
C63 H63 0.9300 . ?
C63 C64 1.378(16) . ?
C46 C51 1.449(16) . ?
C23 H23 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.364(15) . ?
C61 H61 0.9300 . ?
C16 C15 1.417(16) . ?
C16 C7 1.421(15) . ?
C18 H18 0.9300 . ?
C18 C19 1.394(16) . ?
C52 C51 1.408(17) . ?
C52 C43 1.401(16) . ?
C28 H28 0.9300 . ?
C28 C29 1.389(16) . ?
C19 H19 0.9300 . ?
C35 H35 0.9300 . ?
C15 C10 1.422(15) . ?
C15 C14 1.411(16) . ?
C11 H11 0.9300 . ?
C11 C12 1.379(18) . ?
C11 C10 1.395(17) . ?
C29 H29 0.9300 . ?
C48 H48 0.9300 . ?
C7 C6 1.384(17) . ?
C6 H6 0.9300 . ?
C6 C5 1.378(17) . ?
C54 H54 0.9300 . ?
C44 H44 0.9300 . ?
C44 C43 1.469(17) . ?
C12 H12 0.9300 . ?
C12 C13 1.403(17) . ?
C64 H64 0.9300 . ?
C5 H5 0.9300 . ?
C41 H41 0.9300 . ?
C41 C42 1.351(18) . ?
C13 H13 0.9300 . ?
C13 C14 1.430(17) . ?
C77 H77 0.9300 . ?
C77 C76 1.360(19) . ?
C77 C78 1.379(18) . ?
C42 H42 0.9300 . ?
C42 C43 1.380(17) . ?
C76 H76 0.9300 . ?
C76 C75 1.36(2) . ?
C73 H73 0.9300 . ?
C73 C74 1.394(19) . ?
C73 C78 1.369(18) . ?
C74 H74 0.9300 . ?
C74 C75 1.371(19) . ?
C78 H78 0.9300 . ?
C75 H75 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Os2 O4 79.9(3) . . ?
O3 Os2 N8 87.7(3) . . ?
O3 Os2 N6 94.1(3) . . ?
N8 Os2 O4 94.3(3) . . ?
N5 Os2 O3 171.4(3) . . ?
N5 Os2 O4 95.7(3) . . ?
N5 Os2 N8 100.2(3) . . ?
N5 Os2 N6 78.3(3) . . ?
N7 Os2 O3 93.6(3) . . ?
N7 Os2 O4 170.9(3) . . ?
N7 Os2 N8 79.0(3) . . ?
N7 Os2 N5 91.5(3) . . ?
N7 Os2 N6 97.4(3) . . ?
N6 Os2 O4 89.4(3) . . ?
N6 Os2 N8 176.1(3) . . ?
O2 Os1 O1 79.2(3) . . ?
O2 Os1 N4 95.4(3) . . ?
O2 Os1 N1 88.7(3) . . ?
O1 Os1 N4 89.7(3) . . ?
N3 Os1 O2 172.3(3) . . ?
N3 Os1 O1 96.3(3) . . ?
N3 Os1 N4 78.2(3) . . ?
N3 Os1 N2 92.5(4) . . ?
N3 Os1 N1 98.0(3) . . ?
N2 Os1 O2 92.7(3) . . ?
N2 Os1 O1 169.4(3) . . ?
N2 Os1 N4 97.8(3) . . ?
N2 Os1 N1 78.4(3) . . ?
N1 Os1 O1 94.6(3) . . ?
N1 Os1 N4 174.6(3) . . ?
O5 Cl2 O6 110.9(5) . . ?
O8 Cl2 O5 110.8(6) . . ?
O8 Cl2 O6 108.1(6) . . ?
O8 Cl2 O7 108.9(8) . . ?
O7 Cl2 O5 108.5(8) . . ?
O7 Cl2 O6 109.6(6) . . ?
O12 Cl1 O11 112.4(6) . . ?
O9 Cl1 O11 110.5(8) . . ?
O9 Cl1 O12 110.1(9) . . ?
O9 Cl1 O10 112.0(14) . . ?
O10 Cl1 O11 106.4(8) . . ?
O10 Cl1 O12 105.2(7) . . ?
C37 O3 Os2 112.3(7) . . ?
C2 O2 Os1 113.0(6) . . ?
C1 O1 Os1 112.1(6) . . ?
C38 O4 Os2 111.3(6) . . ?
C32 N4 Os1 116.7(6) . . ?
C32 N4 C36 119.4(9) . . ?
C36 N4 Os1 124.0(7) . . ?
C72 N8 Os2 124.4(7) . . ?
C72 N8 C68 119.2(9) . . ?
C68 N8 Os2 116.1(7) . . ?
C27 N3 Os1 126.6(7) . . ?
C27 N3 C31 115.7(9) . . ?
C31 N3 Os1 117.7(7) . . ?
C53 N5 Os2 124.5(7) . . ?
C57 N5 Os2 116.4(7) . . ?
C57 N5 C53 119.1(9) . . ?
C67 N7 Os2 116.0(6) . . ?
C63 N7 Os2 125.9(7) . . ?
C63 N7 C67 118.1(9) . . ?
O2 C2 C1 119.1(9) . . ?
O2 C2 C3 119.2(9) . . ?
C1 C2 C3 121.6(9) . . ?
C62 N6 Os2 125.0(7) . . ?
C62 N6 C58 118.7(8) . . ?
C58 N6 Os2 116.2(7) . . ?
C21 N2 Os1 116.2(7) . . ?
C21 N2 C17 118.6(9) . . ?
C17 N2 Os1 125.0(7) . . ?
C22 N1 Os1 116.2(6) . . ?
C26 N1 Os1 124.6(7) . . ?
C26 N1 C22 119.1(8) . . ?
C38 C39 C40 118.0(10) . . ?
C52 C39 C38 121.7(11) . . ?
C52 C39 C40 120.3(11) . . ?
N1 C22 C21 114.0(8) . . ?
N1 C22 C23 121.3(9) . . ?
C23 C22 C21 124.6(9) . . ?
N6 C62 H62 117.9 . . ?
N6 C62 C61 124.3(9) . . ?
C61 C62 H62 117.9 . . ?
N6 C58 C57 113.2(8) . . ?
C59 C58 N6 118.8(10) . . ?
C59 C58 C57 127.9(9) . . ?
C72 C71 H71 120.2 . . ?
C72 C71 C70 119.6(10) . . ?
C70 C71 H71 120.2 . . ?
N8 C72 C71 121.8(10) . . ?
N8 C72 H72 119.1 . . ?
C71 C72 H72 119.1 . . ?
O3 C37 C38 118.1(10) . . ?
O3 C37 C50 120.9(11) . . ?
C38 C37 C50 121.0(10) . . ?
C33 C34 H34 120.4 . . ?
C33 C34 C35 119.2(10) . . ?
C35 C34 H34 120.4 . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C23 C24 C25 119.3(10) . . ?
C31 C30 H30 120.3 . . ?
C31 C30 C29 119.4(10) . . ?
C29 C30 H30 120.3 . . ?
N3 C27 H27 117.5 . . ?
C28 C27 N3 124.9(10) . . ?
C28 C27 H27 117.5 . . ?
N1 C26 H26 119.0 . . ?
N1 C26 C25 122.1(10) . . ?
C25 C26 H26 119.0 . . ?
C21 C20 H20 120.8 . . ?
C21 C20 C19 118.4(10) . . ?
C19 C20 H20 120.8 . . ?
C58 C59 H59 119.4 . . ?
C60 C59 C58 121.2(10) . . ?
C60 C59 H59 119.4 . . ?
N3 C31 C32 112.8(9) . . ?
C30 C31 N3 122.3(10) . . ?
C30 C31 C32 124.9(10) . . ?
O4 C38 C39 123.8(10) . . ?
O4 C38 C37 118.3(9) . . ?
C37 C38 C39 117.9(10) . . ?
N4 C32 C31 114.5(9) . . ?
N4 C32 C33 122.3(10) . . ?
C33 C32 C31 123.2(10) . . ?
C8 C9 H9 118.0 . . ?
C8 C9 C10 123.9(11) . . ?
C10 C9 H9 118.0 . . ?
N2 C21 C22 114.7(9) . . ?
N2 C21 C20 121.8(10) . . ?
C20 C21 C22 123.5(9) . . ?
C24 C25 C26 118.8(10) . . ?
C24 C25 H25 120.6 . . ?
C26 C25 H25 120.6 . . ?
C49 C50 C37 120.9(10) . . ?
C49 C50 C51 121.9(11) . . ?
C51 C50 C37 117.2(11) . . ?
C3 C4 H4 118.7 . . ?
C3 C4 C5 122.5(11) . . ?
C5 C4 H4 118.7 . . ?
C59 C60 H60 120.1 . . ?
C59 C60 C61 119.8(9) . . ?
C61 C60 H60 120.1 . . ?
N7 C67 C68 114.3(9) . . ?
C66 C67 N7 120.7(9) . . ?
C66 C67 C68 125.0(10) . . ?
O1 C1 C2 116.6(8) . . ?
O1 C1 C14 122.9(10) . . ?
C2 C1 C14 120.5(10) . . ?
C9 C8 H8 119.8 . . ?
C9 C8 C7 120.3(11) . . ?
C7 C8 H8 119.8 . . ?
C71 C70 H70 120.9 . . ?
C69 C70 C71 118.2(10) . . ?
C69 C70 H70 120.9 . . ?
C50 C49 H49 119.8 . . ?
C48 C49 C50 120.5(12) . . ?
C48 C49 H49 119.8 . . ?
C34 C33 C32 118.5(11) . . ?
C34 C33 H33 120.7 . . ?
C32 C33 H33 120.7 . . ?
N8 C68 C67 114.4(9) . . ?
N8 C68 C69 120.8(10) . . ?
C69 C68 C67 124.7(10) . . ?
C70 C69 H69 119.8 . . ?
C68 C69 C70 120.4(10) . . ?
C68 C69 H69 119.8 . . ?
N5 C53 H53 119.1 . . ?
N5 C53 C54 121.9(10) . . ?
C54 C53 H53 119.1 . . ?
C46 C45 H45 118.5 . . ?
C44 C45 H45 118.5 . . ?
C44 C45 C46 123.1(12) . . ?
C39 C40 H40 120.8 . . ?
C41 C40 C39 118.4(12) . . ?
C41 C40 H40 120.8 . . ?
C55 C56 H56 120.0 . . ?
C55 C56 C57 120.0(10) . . ?
C57 C56 H56 120.0 . . ?
C46 C47 H47 119.5 . . ?
C48 C47 H47 119.5 . . ?
C48 C47 C46 121.0(11) . . ?
C4 C3 C2 124.0(10) . . ?
C4 C3 C16 118.8(9) . . ?
C16 C3 C2 117.3(10) . . ?
N4 C36 H36 120.3 . . ?
N4 C36 C35 119.5(10) . . ?
C35 C36 H36 120.3 . . ?
C56 C55 H55 120.7 . . ?
C56 C55 C54 118.7(10) . . ?
C54 C55 H55 120.7 . . ?
C66 C65 H65 120.3 . . ?
C66 C65 C64 119.3(10) . . ?
C64 C65 H65 120.3 . . ?
C67 C66 C65 119.8(10) . . ?
C67 C66 H66 120.1 . . ?
C65 C66 H66 120.1 . . ?
N7 C63 H63 117.9 . . ?
N7 C63 C64 124.2(10) . . ?
C64 C63 H63 117.9 . . ?
C45 C46 C51 116.9(12) . . ?
C47 C46 C45 123.8(12) . . ?
C47 C46 C51 119.3(11) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 C22 119.3(10) . . ?
C24 C23 H23 120.4 . . ?
N5 C57 C58 115.8(9) . . ?
N5 C57 C56 120.6(9) . . ?
C56 C57 C58 123.7(9) . . ?
N2 C17 H17 119.1 . . ?
C18 C17 N2 121.8(10) . . ?
C18 C17 H17 119.1 . . ?
C62 C61 C60 117.2(10) . . ?
C62 C61 H61 121.4 . . ?
C60 C61 H61 121.4 . . ?
C15 C16 C3 120.8(9) . . ?
C15 C16 C7 121.8(10) . . ?
C7 C16 C3 117.4(10) . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.2(10) . . ?
C19 C18 H18 119.9 . . ?
C39 C52 C51 118.6(10) . . ?
C39 C52 C43 118.2(12) . . ?
C43 C52 C51 123.1(11) . . ?
C27 C28 H28 120.6 . . ?
C27 C28 C29 118.8(10) . . ?
C29 C28 H28 120.6 . . ?
C20 C19 H19 120.5 . . ?
C18 C19 C20 119.1(10) . . ?
C18 C19 H19 120.5 . . ?
C34 C35 C36 121.2(11) . . ?
C34 C35 H35 119.4 . . ?
C36 C35 H35 119.4 . . ?
C16 C15 C10 119.8(10) . . ?
C14 C15 C16 120.5(10) . . ?
C14 C15 C10 119.6(11) . . ?
C12 C11 H11 120.1 . . ?
C12 C11 C10 119.9(10) . . ?
C10 C11 H11 120.1 . . ?
C30 C29 H29 120.6 . . ?
C28 C29 C30 118.8(10) . . ?
C28 C29 H29 120.6 . . ?
C50 C51 C46 117.4(11) . . ?
C50 C51 C52 123.4(10) . . ?
C52 C51 C46 119.1(10) . . ?
C49 C48 C47 119.8(13) . . ?
C49 C48 H48 120.1 . . ?
C47 C48 H48 120.1 . . ?
C16 C7 C8 116.6(11) . . ?
C6 C7 C8 121.7(11) . . ?
C6 C7 C16 121.7(11) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 C7 120.9(12) . . ?
C5 C6 H6 119.6 . . ?
C53 C54 H54 120.1 . . ?
C55 C54 C53 119.7(11) . . ?
C55 C54 H54 120.1 . . ?
C45 C44 H44 118.8 . . ?
C45 C44 C43 122.5(11) . . ?
C43 C44 H44 118.8 . . ?
C11 C12 H12 118.6 . . ?
C11 C12 C13 122.8(12) . . ?
C13 C12 H12 118.6 . . ?
C65 C64 H64 121.0 . . ?
C63 C64 C65 117.9(11) . . ?
C63 C64 H64 121.0 . . ?
C4 C5 H5 120.7 . . ?
C6 C5 C4 118.6(13) . . ?
C6 C5 H5 120.7 . . ?
C15 C10 C9 117.6(11) . . ?
C11 C10 C9 122.6(11) . . ?
C11 C10 C15 119.8(11) . . ?
C40 C41 H41 120.2 . . ?
C42 C41 C40 119.5(13) . . ?
C42 C41 H41 120.2 . . ?
C12 C13 H13 121.3 . . ?
C12 C13 C14 117.5(12) . . ?
C14 C13 H13 121.3 . . ?
C76 C77 H77 120.4 . . ?
C76 C77 C78 119.2(12) . . ?
C78 C77 H77 120.4 . . ?
C15 C14 C1 119.1(11) . . ?
C15 C14 C13 120.2(11) . . ?
C13 C14 C1 120.4(11) . . ?
C41 C42 H42 118.6 . . ?
C41 C42 C43 122.7(11) . . ?
C43 C42 H42 118.6 . . ?
C77 C76 H76 119.3 . . ?
C77 C76 C75 121.4(12) . . ?
C75 C76 H76 119.3 . . ?
C74 C73 H73 119.7 . . ?
C78 C73 H73 119.7 . . ?
C78 C73 C74 120.7(12) . . ?
C73 C74 H74 120.8 . . ?
C75 C74 C73 118.3(13) . . ?
C75 C74 H74 120.8 . . ?
C52 C43 C44 115.2(11) . . ?
C42 C43 C52 120.8(11) . . ?
C42 C43 C44 124.0(11) . . ?
C77 C78 H78 120.1 . . ?
C73 C78 C77 119.9(12) . . ?
C73 C78 H78 120.1 . . ?
C76 C75 C74 120.4(13) . . ?
C76 C75 H75 119.8 . . ?
C74 C75 H75 119.8 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.276
_oxdiff_exptl_absorpt_empirical_full_min 0.856
####################################################################### 
# 
# 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](ClO4)2
_database_code_depnum_ccdc_archive 'CCDC 2008486'
loop_
_audit_author_name
_audit_author_address
'Arijit Singha Hazari'
;Department of Chemistry, IIT Bombay
India
;
_audit_update_record             
;
2020-06-07 deposited with the CCDC.	2021-03-01 downloaded from the CCDC.
;
_audit_creation_date             2017-10-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_chemical_formula_moiety         'C36 H26 N6 Ru, 2(Cl O4)'
_chemical_formula_sum            'C36 H26 Cl2 N6 O8 Ru'
_chemical_formula_weight         842.61
_chemical_oxdiff_formula         'C50 H40 N10 O10 Ru2'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Ru -1.23940 0.83517 19.26740 12.91820 4.86337 1.56756 0.80852 8.43467 24.79970
94.29280 5.37873983383
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2ybc (x-z,y,z)'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   9.7428(4)
_cell_length_b                   16.1774(8)
_cell_length_c                   20.8421(9)
_cell_angle_alpha                90
_cell_angle_beta                 96.022(4)
_cell_angle_gamma                90
_cell_volume                     3266.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5707
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.0680
_cell_measurement_theta_min      1.9580
_exptl_absorpt_coefficient_mu    0.711
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74931
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.7131
_exptl_crystal_description       needle
_exptl_crystal_F_000             1700
_diffrn_reflns_av_R_equivalents  0.0713
_diffrn_reflns_av_unetI/netI     0.1098
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            21871
_diffrn_reflns_theta_full        26.0000
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.97
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.9939
_diffrn_measured_fraction_theta_max 0.9939
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -49.00  70.00   0.50    8.00    --  -20.00  72.00  36.00  238
  2  ω    -69.00  15.00   0.50    8.00    --  -20.00   0.00  36.00  168
  3  ω    -54.00   0.00   0.50    8.00    --  -20.00  72.00 -36.00  108
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0150111000
_diffrn_orient_matrix_UB_12      0.0330651000
_diffrn_orient_matrix_UB_13      -0.0219087000
_diffrn_orient_matrix_UB_21      0.0131869000
_diffrn_orient_matrix_UB_22      -0.0261844000
_diffrn_orient_matrix_UB_23      -0.0259822000
_diffrn_orient_matrix_UB_31      -0.0704789000
_diffrn_orient_matrix_UB_32      -0.0119082000
_diffrn_orient_matrix_UB_33      -0.0039430000
_diffrn_radiation_collimation    0.3
_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_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -11
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              24
_reflns_limit_l_min              -9
_reflns_number_gt                4508
_reflns_number_total             5731
_reflns_odcompleteness_completeness 99.14
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.8929
_refine_diff_density_min         -1.2679
_refine_diff_density_rms         0.1890
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             10.3635
_refine_ls_goodness_of_fit_ref   1.0491
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    48
_refine_ls_number_parameters     486
_refine_ls_number_reflns         5731
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0484
_refine_ls_restrained_S_all      1.0491
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0513P)²+2.7338P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1087
_refine_ls_wR_factor_ref         0.1225
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C27(H27), C18(H18), C5(H5), C6(H6), C33(H33), C20(H20), C11(H11), C17(H17),
 C23(H23), C28(H28), C13(H13), C29(H29), C4(H4), C34(H34), C19(H19), C9(H9),
 C30(H30), C25(H25), C35(H35), C24(H24), C26(H26), C36(H36), C8(H8), C12(H12)
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
Ru1 Ru 0.61312(3) 0.32143(2) 0.631841(17) 0.01851(13) Uani 1.000000 .
Cl1 Cl 1.03300(11) 0.26893(7) 0.51898(5) 0.0256(3) Uani 1.000000 .
Cl2 Cl 0.33871(11) 0.14110(7) 0.76265(6) 0.0291(3) Uani 1.000000 .
O4 O 1.0925(3) 0.2761(2) 0.58483(16) 0.0369(8) Uani 1.000000 .
N2 N 0.6478(4) 0.2775(2) 0.54470(18) 0.0203(8) Uani 1.000000 .
O6 O 0.4797(3) 0.1296(2) 0.74984(17) 0.0431(9) Uani 1.000000 .
O5 O 0.2816(3) 0.2089(2) 0.72317(16) 0.0380(9) Uani 1.000000 .
O2 O 1.1404(3) 0.2722(2) 0.47676(15) 0.0329(8) Uani 1.000000 .
N5 N 0.5703(3) 0.3499(2) 0.72502(18) 0.0215(8) Uani 1.000000 .
N3 N 0.7432(3) 0.4226(2) 0.63107(17) 0.0204(8) Uani 1.000000 .
O8 O 0.3314(4) 0.1600(2) 0.82922(16) 0.0409(9) Uani 1.000000 .
O3 O 0.9375(3) 0.3362(2) 0.50440(18) 0.0393(9) Uani 1.000000 .
O1 O 0.9582(3) 0.1928(2) 0.51010(18) 0.0381(9) Uani 1.000000 .
N1 N 0.4777(4) 0.2287(2) 0.61674(18) 0.0197(8) Uani 1.000000 .
N6 N 0.7566(3) 0.2504(2) 0.68630(17) 0.0198(8) Uani 1.000000 .
N4 N 0.4811(3) 0.4106(2) 0.59200(17) 0.0210(8) Uani 1.000000 .
O7 O 0.2606(4) 0.0678(2) 0.74668(18) 0.0480(10) Uani 1.000000 .
C2 C 0.5673(4) 0.2186(3) 0.5189(2) 0.0199(10) Uani 1.000000 .
C15 C 0.3818(4) 0.0866(3) 0.4803(2) 0.0233(10) Uani 1.000000 .
C3 C 0.5719(4) 0.1819(2) 0.4555(2) 0.0185(9) Uani 1.000000 .
C32 C 0.7572(4) 0.2572(3) 0.7513(2) 0.0226(10) Uani 1.000000 .
C10 C 0.2923(4) 0.0211(3) 0.4597(2) 0.0275(11) Uani 1.000000 .
C27 C 0.4722(4) 0.4015(3) 0.7418(2) 0.0254(10) Uani 1.000000 .
H27 H 0.4186(4) 0.4297(3) 0.7094(2) 0.0305(12) Uiso 1.000000 R
C31 C 0.6502(4) 0.3103(3) 0.7732(2) 0.0225(10) Uani 1.000000 .
C18 C 0.9605(5) 0.4920(3) 0.6412(2) 0.0286(11) Uani 1.000000 .
H18 H 1.0549(5) 0.4903(3) 0.6537(2) 0.0344(13) Uiso 1.000000 R
C16 C 0.4800(4) 0.1154(3) 0.4373(2) 0.0218(10) Uani 1.000000 .
C5 C 0.6627(5) 0.1731(3) 0.3519(2) 0.0286(11) Uani 1.000000 .
H5 H 0.7217(5) 0.1930(3) 0.3231(2) 0.0343(13) Uiso 1.000000 R
C14 C 0.3724(4) 0.1234(3) 0.5407(2) 0.0214(10) Uani 1.000000 .
C6 C 0.5773(5) 0.1074(3) 0.3352(2) 0.0298(11) Uani 1.000000 .
H6 H 0.5807(5) 0.0823(3) 0.2952(2) 0.0357(13) Uiso 1.000000 R
C33 C 0.8580(5) 0.2179(3) 0.7925(2) 0.0314(11) Uani 1.000000 .
H33 H 0.8589(5) 0.2235(3) 0.8369(2) 0.0377(14) Uiso 1.000000 R
C1 C 0.4676(4) 0.1901(3) 0.5615(2) 0.0198(10) Uani 1.000000 .
C20 C 0.7587(5) 0.5649(3) 0.6004(2) 0.0278(11) Uani 1.000000 .
H20 H 0.7155(5) 0.6128(3) 0.5839(2) 0.0334(13) Uiso 1.000000 R
C11 C 0.1949(5) -0.0056(3) 0.5003(3) 0.0330(12) Uani 1.000000 .
H11 H 0.1371(5) -0.0498(3) 0.4877(3) 0.0396(15) Uiso 1.000000 R
C17 C 0.8810(4) 0.4227(3) 0.6469(2) 0.0266(11) Uani 1.000000 .
H17 H 0.9238(4) 0.3741(3) 0.6623(2) 0.0319(13) Uiso 1.000000 R
C23 C 0.4477(5) 0.5551(3) 0.5742(2) 0.0277(11) Uani 1.000000 .
H23 H 0.4846(5) 0.6081(3) 0.5739(2) 0.0332(13) Uiso 1.000000 R
C28 C 0.4474(5) 0.4145(3) 0.8046(2) 0.0297(11) Uani 1.000000 .
H28 H 0.3790(5) 0.4513(3) 0.8141(2) 0.0356(13) Uiso 1.000000 R
C13 C 0.2723(4) 0.0965(3) 0.5791(2) 0.0291(11) Uani 1.000000 .
H13 H 0.2644(4) 0.1213(3) 0.6187(2) 0.0350(13) Uiso 1.000000 R
C29 C 0.5247(5) 0.3727(3) 0.8534(2) 0.0306(11) Uani 1.000000 .
H29 H 0.5085(5) 0.3798(3) 0.8962(2) 0.0367(14) Uiso 1.000000 R
C4 C 0.6607(5) 0.2101(3) 0.4122(2) 0.0266(11) Uani 1.000000 .
H4 H 0.7195(5) 0.2542(3) 0.4237(2) 0.0319(13) Uiso 1.000000 R
C7 C 0.4849(4) 0.0771(3) 0.3769(2) 0.0270(11) Uani 1.000000 .
C22 C 0.5320(4) 0.4885(3) 0.5906(2) 0.0231(10) Uani 1.000000 .
C34 C 0.9572(5) 0.1703(3) 0.7671(2) 0.0339(12) Uani 1.000000 .
H34 H 1.0253(5) 0.1439(3) 0.7943(2) 0.0407(15) Uiso 1.000000 R
C19 C 0.9001(5) 0.5635(3) 0.6172(2) 0.0314(12) Uani 1.000000 .
H19 H 0.9532(5) 0.6104(3) 0.6122(2) 0.0377(14) Uiso 1.000000 R
C9 C 0.3036(5) -0.0169(3) 0.3987(3) 0.0359(13) Uani 1.000000 .
H9 H 0.2465(5) -0.0614(3) 0.3861(3) 0.0431(15) Uiso 1.000000 R
C30 C 0.6266(5) 0.3202(3) 0.8370(2) 0.0293(11) Uani 1.000000 .
H30 H 0.6800(5) 0.2912(3) 0.8691(2) 0.0351(13) Uiso 1.000000 R
C21 C 0.6825(4) 0.4941(3) 0.6084(2) 0.0221(10) Uani 1.000000 .
C25 C 0.2568(5) 0.4639(3) 0.5570(2) 0.0305(11) Uani 1.000000 .
H25 H 0.1638(5) 0.4538(3) 0.5444(2) 0.0366(14) Uiso 1.000000 R
C35 C 0.9542(5) 0.1623(3) 0.7012(2) 0.0294(11) Uani 1.000000 .
H35 H 1.0189(5) 0.1296(3) 0.6833(2) 0.0352(14) Uiso 1.000000 R
C24 C 0.3074(5) 0.5429(3) 0.5584(2) 0.0342(12) Uani 1.000000 .
H24 H 0.2488(5) 0.5876(3) 0.5489(2) 0.0410(15) Uiso 1.000000 R
C26 C 0.3452(4) 0.3996(3) 0.5743(2) 0.0239(10) Uani 1.000000 .
H26 H 0.3098(4) 0.3462(3) 0.5739(2) 0.0287(12) Uiso 1.000000 R
C36 C 0.8538(4) 0.2037(3) 0.6623(2) 0.0231(10) Uani 1.000000 .
H36 H 0.8530(4) 0.1993(3) 0.6178(2) 0.0277(12) Uiso 1.000000 R
C8 C 0.3933(5) 0.0093(3) 0.3593(2) 0.0340(12) Uani 1.000000 .
H8 H 0.3968(5) -0.0167(3) 0.3197(2) 0.0408(15) Uiso 1.000000 R
C12 C 0.1841(5) 0.0321(3) 0.5576(3) 0.0338(12) Uani 1.000000 .
H12 H 0.1167(5) 0.0148(3) 0.5830(3) 0.0405(15) Uiso 1.000000 R
H2 H 0.713(4) 0.290(2) 0.5251(19) 0.006(11) Uiso 1.000000 .
H1 H 0.430(5) 0.211(3) 0.644(2) 0.027(14) Uiso 1.000000 .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N2 2.012(4) . ?
Ru1 N5 2.081(4) . ?
Ru1 N3 2.071(3) . ?
Ru1 N1 2.001(4) . ?
Ru1 N6 2.057(3) . ?
Ru1 N4 2.050(3) . ?
Cl1 O4 1.437(3) . ?
Cl1 O2 1.437(3) . ?
Cl1 O3 1.443(3) . ?
Cl1 O1 1.433(3) . ?
Cl2 O6 1.439(3) . ?
Cl2 O5 1.447(3) . ?
Cl2 O8 1.430(3) . ?
Cl2 O7 1.430(3) . ?
N2 C2 1.313(5) . ?
N2 H2 0.81(4) . ?
N5 C27 1.342(5) . ?
N5 C31 1.364(6) . ?
N3 C17 1.349(5) . ?
N3 C21 1.362(5) . ?
N1 C1 1.303(6) . ?
N1 H1 0.83(5) . ?
N6 C32 1.359(5) . ?
N6 C36 1.347(5) . ?
N4 C22 1.356(5) . ?
N4 C26 1.349(5) . ?
C2 C3 1.454(6) . ?
C2 C1 1.458(6) . ?
C15 C10 1.410(6) . ?
C15 C16 1.455(6) . ?
C15 C14 1.403(6) . ?
C3 C16 1.424(6) . ?
C3 C4 1.390(6) . ?
C32 C31 1.460(6) . ?
C32 C33 1.389(6) . ?
C10 C11 1.403(7) . ?
C10 C9 1.429(7) . ?
C27 H27 0.9300 . ?
C27 C28 1.371(6) . ?
C31 C30 1.383(6) . ?
C18 H18 0.9300 . ?
C18 C17 1.375(6) . ?
C18 C19 1.368(7) . ?
C16 C7 1.409(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.373(6) . ?
C5 C4 1.394(6) . ?
C14 C1 1.460(6) . ?
C14 C13 1.394(6) . ?
C6 H6 0.9300 . ?
C6 C7 1.404(6) . ?
C33 H33 0.9300 . ?
C33 C34 1.384(7) . ?
C20 H20 0.9300 . ?
C20 C19 1.386(6) . ?
C20 C21 1.384(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.355(7) . ?
C17 H17 0.9300 . ?
C23 H23 0.9300 . ?
C23 C22 1.376(6) . ?
C23 C24 1.386(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.379(6) . ?
C13 H13 0.9300 . ?
C13 C12 1.393(6) . ?
C29 H29 0.9300 . ?
C29 C30 1.376(6) . ?
C4 H4 0.9300 . ?
C7 C8 1.438(6) . ?
C22 C21 1.478(6) . ?
C34 H34 0.9300 . ?
C34 C35 1.375(7) . ?
C19 H19 0.9300 . ?
C9 H9 0.9300 . ?
C9 C8 1.329(7) . ?
C30 H30 0.9300 . ?
C25 H25 0.9300 . ?
C25 C24 1.370(7) . ?
C25 C26 1.374(6) . ?
C35 H35 0.9300 . ?
C35 C36 1.378(6) . ?
C24 H24 0.9300 . ?
C26 H26 0.9300 . ?
C36 H36 0.9300 . ?
C8 H8 0.9300 . ?
C12 H12 0.9300 . ?

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
N5 Ru1 N2 171.96(14) . . ?
N3 Ru1 N2 96.40(14) . . ?
N3 Ru1 N5 90.87(14) . . ?
N1 Ru1 N2 76.30(15) . . ?
N1 Ru1 N5 96.86(15) . . ?
N1 Ru1 N3 170.16(14) . . ?
N6 Ru1 N2 97.59(14) . . ?
N6 Ru1 N5 78.46(14) . . ?
N6 Ru1 N3 93.70(13) . . ?
N6 Ru1 N1 93.81(13) . . ?
N4 Ru1 N2 92.33(14) . . ?
N4 Ru1 N5 92.49(14) . . ?
N4 Ru1 N3 78.41(13) . . ?
N4 Ru1 N1 95.11(14) . . ?
N4 Ru1 N6 167.99(13) . . ?
O2 Cl1 O4 109.58(19) . . ?
O3 Cl1 O4 109.1(2) . . ?
O3 Cl1 O2 109.8(2) . . ?
O1 Cl1 O4 110.0(2) . . ?
O1 Cl1 O2 110.2(2) . . ?
O1 Cl1 O3 108.2(2) . . ?
O5 Cl2 O6 108.1(2) . . ?
O8 Cl2 O6 110.7(2) . . ?
O8 Cl2 O5 109.5(2) . . ?
O7 Cl2 O6 110.2(2) . . ?
O7 Cl2 O5 109.4(2) . . ?
O7 Cl2 O8 108.9(2) . . ?
C2 N2 Ru1 118.5(3) . . ?
H2 N2 Ru1 125(3) . . ?
H2 N2 C2 116(3) . . ?
C27 N5 Ru1 126.8(3) . . ?
C31 N5 Ru1 115.3(3) . . ?
C31 N5 C27 117.9(4) . . ?
C17 N3 Ru1 126.4(3) . . ?
C21 N3 Ru1 115.5(3) . . ?
C21 N3 C17 118.0(4) . . ?
C1 N1 Ru1 119.0(3) . . ?
H1 N1 Ru1 125(3) . . ?
H1 N1 C1 116(3) . . ?
C32 N6 Ru1 115.9(3) . . ?
C36 N6 Ru1 124.8(3) . . ?
C36 N6 C32 119.1(4) . . ?
C22 N4 Ru1 116.6(3) . . ?
C26 N4 Ru1 125.0(3) . . ?
C26 N4 C22 117.9(4) . . ?
C3 C2 N2 126.5(4) . . ?
C1 C2 N2 112.8(4) . . ?
C1 C2 C3 120.8(4) . . ?
C16 C15 C10 118.6(4) . . ?
C14 C15 C10 119.7(4) . . ?
C14 C15 C16 121.7(4) . . ?
C16 C3 C2 118.1(4) . . ?
C4 C3 C2 122.4(4) . . ?
C4 C3 C16 119.5(4) . . ?
C31 C32 N6 115.4(4) . . ?
C33 C32 N6 120.5(4) . . ?
C33 C32 C31 124.0(4) . . ?
C11 C10 C15 118.9(4) . . ?
C9 C10 C15 119.5(4) . . ?
C9 C10 C11 121.6(4) . . ?
H27 C27 N5 118.4(3) . . ?
C28 C27 N5 123.1(4) . . ?
C28 C27 H27 118.4(3) . . ?
C32 C31 N5 114.8(4) . . ?
C30 C31 N5 120.9(4) . . ?
C30 C31 C32 124.3(4) . . ?
C17 C18 H18 120.1(3) . . ?
C19 C18 H18 120.1(3) . . ?
C19 C18 C17 119.8(4) . . ?
C3 C16 C15 120.9(4) . . ?
C7 C16 C15 119.7(4) . . ?
C7 C16 C3 119.4(4) . . ?
C6 C5 H5 120.1(3) . . ?
C4 C5 H5 120.1(3) . . ?
C4 C5 C6 119.7(5) . . ?
C1 C14 C15 118.8(4) . . ?
C13 C14 C15 119.8(4) . . ?
C13 C14 C1 121.4(4) . . ?
H6 C6 C5 119.2(3) . . ?
C7 C6 C5 121.6(4) . . ?
C7 C6 H6 119.2(3) . . ?
H33 C33 C32 120.2(3) . . ?
C34 C33 C32 119.7(5) . . ?
C34 C33 H33 120.2(3) . . ?
C2 C1 N1 113.2(4) . . ?
C14 C1 N1 127.1(4) . . ?
C14 C1 C2 119.7(4) . . ?
C19 C20 H20 120.4(3) . . ?
C21 C20 H20 120.4(3) . . ?
C21 C20 C19 119.1(4) . . ?
H11 C11 C10 119.6(3) . . ?
C12 C11 C10 120.8(4) . . ?
C12 C11 H11 119.6(3) . . ?
C18 C17 N3 122.3(4) . . ?
H17 C17 N3 118.8(3) . . ?
H17 C17 C18 118.8(3) . . ?
C22 C23 H23 120.1(3) . . ?
C24 C23 H23 120.1(3) . . ?
C24 C23 C22 119.7(4) . . ?
H28 C28 C27 120.3(3) . . ?
C29 C28 C27 119.4(4) . . ?
C29 C28 H28 120.3(3) . . ?
H13 C13 C14 120.2(3) . . ?
C12 C13 C14 119.6(5) . . ?
C12 C13 H13 120.2(3) . . ?
H29 C29 C28 120.9(3) . . ?
C30 C29 C28 118.2(5) . . ?
C30 C29 H29 120.9(3) . . ?
C5 C4 C3 120.9(4) . . ?
H4 C4 C3 119.6(3) . . ?
H4 C4 C5 119.6(3) . . ?
C6 C7 C16 119.0(4) . . ?
C8 C7 C16 119.1(4) . . ?
C8 C7 C6 122.0(4) . . ?
C23 C22 N4 121.5(4) . . ?
C21 C22 N4 114.0(4) . . ?
C21 C22 C23 124.4(4) . . ?
H34 C34 C33 120.3(3) . . ?
C35 C34 C33 119.4(4) . . ?
C35 C34 H34 120.3(3) . . ?
C20 C19 C18 118.9(4) . . ?
H19 C19 C18 120.5(3) . . ?
H19 C19 C20 120.5(3) . . ?
H9 C9 C10 119.0(3) . . ?
C8 C9 C10 122.0(4) . . ?
C8 C9 H9 119.0(3) . . ?
C29 C30 C31 120.5(4) . . ?
H30 C30 C31 119.8(3) . . ?
H30 C30 C29 119.8(3) . . ?
C20 C21 N3 121.8(4) . . ?
C22 C21 N3 114.7(4) . . ?
C22 C21 C20 123.4(4) . . ?
C24 C25 H25 120.5(3) . . ?
C26 C25 H25 120.5(3) . . ?
C26 C25 C24 119.1(4) . . ?
H35 C35 C34 120.6(3) . . ?
C36 C35 C34 118.8(4) . . ?
C36 C35 H35 120.6(3) . . ?
C25 C24 C23 118.8(4) . . ?
H24 C24 C23 120.6(3) . . ?
H24 C24 C25 120.6(3) . . ?
C25 C26 N4 122.8(4) . . ?
H26 C26 N4 118.6(2) . . ?
H26 C26 C25 118.6(3) . . ?
C35 C36 N6 122.5(4) . . ?
H36 C36 N6 118.8(2) . . ?
H36 C36 C35 118.8(3) . . ?
C9 C8 C7 121.1(5) . . ?
H8 C8 C7 119.4(3) . . ?
H8 C8 C9 119.4(3) . . ?
C13 C12 C11 121.2(5) . . ?
H12 C12 C11 119.4(3) . . ?
H12 C12 C13 119.4(3) . . ?


_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 1.441
_oxdiff_exptl_absorpt_empirical_full_min 0.835
