# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 2102706'
loop_
_audit_author_name
_audit_author_address
'Suman Dhara'
;PhD
India
;
_audit_update_record             
;
2021-08-11 deposited with the CCDC.	2022-02-10 downloaded from the CCDC.
;
_audit_creation_date             2021-02-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C58 H40 N14 O2 Os2, 2(Cl O4), C H2 Cl2'
_chemical_formula_sum            'C59 H42 Cl4 N14 O10 Os2'
_chemical_formula_weight         1629.26
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.1356(2)
_cell_length_b                   14.8336(4)
_cell_length_c                   17.2502(4)
_cell_angle_alpha                75.546(2)
_cell_angle_beta                 89.585(2)
_cell_angle_gamma                88.763(2)
_cell_volume                     3006.30(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    27215
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.1880
_cell_measurement_theta_min      2.0890
_shelx_estimated_absorpt_T_max   0.722
_shelx_estimated_absorpt_T_min   0.673
_exptl_absorpt_coefficient_mu    4.472
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63229
_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            'metallic dark brown'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.800
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1588
_exptl_crystal_size_max          0.096
_exptl_crystal_size_mid          0.084
_exptl_crystal_size_min          0.078
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0694
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            55837
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.678
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  25.00   0.50    8.00    --  -20.00   0.00 -36.00  270
  2  ω   -110.00  19.00   0.50    8.00    --  -20.00 -72.00 -36.00  258
  3  ω    -73.00   5.00   0.50    8.00    --  -20.00 -72.00 108.00  156
  4  ω    -58.50   0.00   0.50    8.00    --  -20.00  72.00-108.00  117
  5  ω    -39.00  -9.00   0.50    8.00    --  -20.00 -72.00  36.00   60
  6  ω    -39.00  -9.00   0.50    8.00    --  -20.00 -72.00-108.00   60
  7  ω   -110.00  53.00   0.50    8.00    --  -20.00   0.00 108.00  326
  8  ω    -59.00  31.00   0.50    8.00    --  -20.00  72.00 108.00  180
  9  ω    -46.00  -6.00   0.50    8.00    --  -20.00  72.00 -36.00   80
 10  ω    -61.00  16.00   0.50    8.00    --  -20.00 -72.00-180.00  154
 11  ω    -59.00  -5.50   0.50    8.00    --  -20.00  72.00  36.00  107
 12  ω    -59.00 -28.50   0.50    8.00    --  -20.00  72.00-180.00   61
 13  ω   -110.00  14.00   0.50    8.00    --  -20.00   0.00-108.00  248
;
_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      -0.0543548000
_diffrn_orient_matrix_UB_12      -0.0170535000
_diffrn_orient_matrix_UB_13      0.0061183000
_diffrn_orient_matrix_UB_21      -0.0211189000
_diffrn_orient_matrix_UB_22      0.0463156000
_diffrn_orient_matrix_UB_23      -0.0073742000
_diffrn_orient_matrix_UB_31      -0.0041584000
_diffrn_orient_matrix_UB_32      0.0018693000
_diffrn_orient_matrix_UB_33      -0.0413673000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8910
_reflns_number_total             10553
_reflns_odcompleteness_completeness 91.56
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.06
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         1.615
_refine_diff_density_min         -1.950
_refine_diff_density_rms         0.186
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     802
_refine_ls_number_reflns         10553
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0414
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0535P)²+14.0546P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0983
_refine_ls_wR_factor_ref         0.1046
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C57) \\sim Ueq, Uanis(C58) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C21)
\\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(N4) \\sim Ueq: with sigma of 0.001 and
sigma for terminal atoms of 0.001
Uanis(O2) \\sim Ueq, Uanis(O1) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.001
Uanis(N14) \\sim Ueq, Uanis(C54) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.005
3.a Secondary CH2 refined with riding coordinates:
 C59(H59A,H59B)
3.b Aromatic/amide H refined with riding coordinates:
 C50(H50), C45(H45), C51(H51), C12(H12), C27(H27), C17(H17), C20(H20),
 C21(H21), C41(H41), C47(H47), C58(H58), C22(H22), C9(H9), C11(H11), C31(H31),
 C26(H26), C30(H30), C18(H18), C28(H28), C16(H16), C46(H46), C57(H57), C49(H49),
  C19(H19), C29(H29), C15(H15), C40(H40), C32(H32), C37(H37), C38(H38),
 C25(H25), C55(H55), C48(H48), C52(H52), C39(H39), C35(H35), C36(H36), C42(H42),
  C56(H56), C10(H10)
;
_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 1.00423(2) 0.07001(2) 0.71066(2) 0.02320(8) Uani 1 1 d . . . . .
Os2 Os 0.51516(2) 0.33764(2) 0.29698(2) 0.02600(9) Uani 1 1 d . . . . .
Cl2 Cl 0.53321(14) 0.80228(13) 0.00687(10) 0.0346(4) Uani 1 1 d . . . . .
Cl1 Cl 1.10878(17) 0.55878(16) 0.18440(14) 0.0547(5) Uani 1 1 d . . . . .
Cl3 Cl 0.9454(3) -0.1867(2) 1.01604(19) 0.0921(9) Uani 1 1 d . . . . .
Cl4 Cl 0.8911(2) -0.3690(2) 0.99112(16) 0.0799(8) Uani 1 1 d . . . . .
N3 N 0.9599(4) 0.1524(4) 0.4634(3) 0.0275(12) Uani 1 1 d . . . . .
O2 O 0.8013(4) 0.2455(3) 0.3445(3) 0.0370(11) Uani 1 1 d . U . . .
N4 N 0.5727(4) 0.2675(4) 0.4091(3) 0.0279(12) Uani 1 1 d . U . . .
N6 N 0.5315(4) 0.2126(4) 0.5427(3) 0.0269(12) Uani 1 1 d . . . . .
C50 C 0.3767(5) 0.4454(5) 0.0604(4) 0.0355(16) Uani 1 1 d . . . . .
H50 H 0.355064 0.420956 0.017065 0.043 Uiso 1 1 calc R U . . .
C45 C 0.5859(6) 0.1116(6) 0.1945(4) 0.0386(18) Uani 1 1 d . . . . .
H45 H 0.638333 0.101464 0.156204 0.046 Uiso 1 1 calc R U . . .
C51 C 0.3723(6) 0.5392(6) 0.0539(4) 0.0395(18) Uani 1 1 d . . . . .
H51 H 0.346848 0.580662 0.005843 0.047 Uiso 1 1 calc R U . . .
C1 C 0.7218(5) 0.1596(5) 0.5933(3) 0.0253(14) Uani 1 1 d . . . . .
C12 C 1.1844(5) 0.0648(5) 0.4974(4) 0.0300(15) Uani 1 1 d . . . . .
H12 H 1.167282 0.086547 0.442194 0.036 Uiso 1 1 calc R U . . .
O10 O 0.6167(5) 0.7757(4) -0.0418(4) 0.0649(18) Uani 1 1 d . . . . .
C27 C 0.9362(6) -0.2222(5) 0.7414(4) 0.0375(17) Uani 1 1 d . . . . .
H27 H 0.966266 -0.272624 0.722776 0.045 Uiso 1 1 calc R U . . .
C13 C 0.4951(5) 0.2535(5) 0.4688(4) 0.0279(14) Uani 1 1 d . . . . .
N12 N 0.6521(4) 0.3394(4) 0.2259(3) 0.0306(13) Uani 1 1 d . . . . .
O1 O 0.6976(4) 0.1349(3) 0.6643(3) 0.0361(11) Uani 1 1 d . U . . .
C17 C 0.1917(6) 0.3085(6) 0.4674(5) 0.0403(18) Uani 1 1 d . . . . .
H17 H 0.128710 0.301263 0.501290 0.048 Uiso 1 1 calc R U . . .
N8 N 0.8743(4) 0.0884(4) 0.7812(3) 0.0246(12) Uani 1 1 d . . . . .
C20 C 0.7541(6) 0.1767(5) 0.8448(4) 0.0372(17) Uani 1 1 d . . . . .
H20 H 0.734863 0.234800 0.855525 0.045 Uiso 1 1 calc R U . . .
N13 N 0.4465(4) 0.4190(4) 0.1946(3) 0.0275(12) Uani 1 1 d . . . . .
N5 N 0.3725(4) 0.3273(4) 0.3663(3) 0.0271(12) Uani 1 1 d . . . . .
N11 N 0.5067(4) 0.2123(4) 0.2685(3) 0.0291(12) Uani 1 1 d . . . . .
C6 C 0.6415(5) 0.1997(5) 0.5306(4) 0.0254(14) Uani 1 1 d . . . . .
C21 C 0.6907(6) 0.0996(5) 0.8751(4) 0.0375(17) Uani 1 1 d . U . . .
H21 H 0.627260 0.104427 0.906523 0.045 Uiso 1 1 calc R U . . .
C8 C 1.1081(5) 0.0742(5) 0.5547(4) 0.0256(14) Uani 1 1 d . . . . .
N2 N 1.1294(4) 0.0441(4) 0.6348(3) 0.0258(12) Uani 1 1 d . . . . .
C33 C 1.1803(5) 0.1092(5) 0.8106(4) 0.0324(16) Uani 1 1 d . . . . .
N10 N 1.0746(4) 0.1969(4) 0.7009(3) 0.0292(12) Uani 1 1 d . . . . .
N9 N 1.1047(4) 0.0421(4) 0.8087(3) 0.0275(12) Uani 1 1 d . . . . .
C2 C 0.8321(5) 0.1506(5) 0.5609(4) 0.0267(14) Uani 1 1 d . . . . .
C41 C 0.8214(6) 0.3385(7) 0.1168(5) 0.049(2) Uani 1 1 d . . . . .
H41 H 0.879042 0.338147 0.079298 0.059 Uiso 1 1 calc R U . . .
C47 C 0.4326(6) 0.0619(6) 0.2793(5) 0.0414(18) Uani 1 1 d . . . . .
H47 H 0.379192 0.016841 0.301662 0.050 Uiso 1 1 calc R U . . .
N14 N 0.5244(5) 0.4694(4) 0.3149(4) 0.0366(14) Uani 1 1 d . U . . .
C14 C 0.3833(5) 0.2849(5) 0.4463(4) 0.0288(15) Uani 1 1 d . . . . .
N7 N 0.9380(4) -0.0601(4) 0.7380(3) 0.0249(12) Uani 1 1 d . . . . .
C4 C 0.7760(5) 0.2210(5) 0.4159(4) 0.0267(14) Uani 1 1 d . . . . .
C5 C 0.6670(5) 0.2315(5) 0.4493(4) 0.0264(14) Uani 1 1 d . . . . .
C58 C 0.5609(6) 0.4901(6) 0.3821(5) 0.0425(18) Uani 1 1 d . U . . .
H58 H 0.593662 0.442122 0.422857 0.051 Uiso 1 1 calc R U . . .
C22 C 0.7202(5) 0.0152(5) 0.8594(4) 0.0324(15) Uani 1 1 d . . . . .
H22 H 0.678299 -0.038858 0.880495 0.039 Uiso 1 1 calc R U . . .
C9 C 1.2293(5) 0.0046(5) 0.6558(4) 0.0325(15) Uani 1 1 d . . . . .
H9 H 1.246056 -0.016463 0.711186 0.039 Uiso 1 1 calc R U . . .
C43 C 0.6642(5) 0.2670(5) 0.1912(4) 0.0300(15) Uani 1 1 d . . . . .
C11 C 1.2865(5) 0.0232(5) 0.5210(4) 0.0333(16) Uani 1 1 d . . . . .
H11 H 1.339987 0.015561 0.482556 0.040 Uiso 1 1 calc R U . . .
C31 C 1.2634(6) 0.0131(6) 0.9290(4) 0.0418(18) Uani 1 1 d . . . . .
H31 H 1.319355 0.002253 0.968625 0.050 Uiso 1 1 calc R U . . .
C26 C 0.8503(6) -0.2364(6) 0.7953(5) 0.0431(18) Uani 1 1 d . . . . .
H26 H 0.821896 -0.296884 0.816147 0.052 Uiso 1 1 calc R U . . .
C30 C 1.1822(6) -0.0517(6) 0.9311(4) 0.0404(18) Uani 1 1 d . . . . .
H30 H 1.179358 -0.106213 0.973849 0.049 Uiso 1 1 calc R U . . .
C18 C 0.2938(5) 0.2752(5) 0.4979(4) 0.0322(16) Uani 1 1 d . . . . .
H18 H 0.302548 0.246144 0.553218 0.039 Uiso 1 1 calc R U . . .
C24 C 0.8500(5) -0.0720(5) 0.7900(4) 0.0295(15) Uani 1 1 d . . . . .
N1 N 0.9274(4) 0.1115(4) 0.5986(3) 0.0251(11) Uani 1 1 d . . . . .
C28 C 0.9781(6) -0.1348(5) 0.7146(4) 0.0347(16) Uani 1 1 d . . . . .
H28 H 1.038031 -0.126430 0.678012 0.042 Uiso 1 1 calc R U . . .
C3 C 0.8548(5) 0.1761(4) 0.4783(4) 0.0234(13) Uani 1 1 d . . . . .
O8 O 0.4295(5) 0.7689(4) -0.0112(3) 0.0593(17) Uani 1 1 d . . . . .
C16 C 0.1826(6) 0.3523(6) 0.3870(4) 0.0390(18) Uani 1 1 d . . . . .
H16 H 0.113261 0.376631 0.365229 0.047 Uiso 1 1 calc R U . . .
O7 O 0.5571(5) 0.7625(4) 0.0900(3) 0.0587(17) Uani 1 1 d . . . . .
O9 O 0.5294(4) 0.9014(4) -0.0090(4) 0.0512(14) Uani 1 1 d . . . . .
C46 C 0.5107(6) 0.0437(6) 0.2265(5) 0.0442(19) Uani 1 1 d . . . . .
H46 H 0.512696 -0.014307 0.212378 0.053 Uiso 1 1 calc R U . . .
O5 O 1.1345(7) 0.4679(5) 0.1780(5) 0.084(2) Uani 1 1 d . . . . .
C57 C 0.5517(7) 0.5801(6) 0.3934(5) 0.050(2) Uani 1 1 d . U . . .
H57 H 0.576493 0.592167 0.441861 0.060 Uiso 1 1 calc R U . . .
C49 C 0.4131(5) 0.3872(5) 0.1312(4) 0.0301(15) Uani 1 1 d . . . . .
H49 H 0.415024 0.321952 0.135992 0.036 Uiso 1 1 calc R U . . .
C54 C 0.4803(6) 0.5395(5) 0.2567(4) 0.0337(16) Uani 1 1 d . U . . .
C19 C 0.8443(5) 0.1686(5) 0.7995(4) 0.0293(15) Uani 1 1 d . . . . .
H19 H 0.888098 0.221894 0.779905 0.035 Uiso 1 1 calc R U . . .
C44 C 0.5852(5) 0.1931(5) 0.2176(4) 0.0306(15) Uani 1 1 d . . . . .
C29 C 1.1049(6) -0.0360(5) 0.8696(4) 0.0346(16) Uani 1 1 d . . . . .
H29 H 1.050614 -0.081437 0.870390 0.042 Uiso 1 1 calc R U . . .
C53 C 0.4418(5) 0.5118(5) 0.1868(4) 0.0328(16) Uani 1 1 d . . . . .
C15 C 0.2740(5) 0.3606(5) 0.3389(4) 0.0345(16) Uani 1 1 d . . . . .
H15 H 0.266639 0.391244 0.283775 0.041 Uiso 1 1 calc R U . . .
C40 C 0.8085(6) 0.4105(7) 0.1520(5) 0.050(2) Uani 1 1 d . . . . .
H40 H 0.858648 0.460383 0.140174 0.060 Uiso 1 1 calc R U . . .
C32 C 1.2613(6) 0.0931(6) 0.8688(4) 0.0416(18) Uani 1 1 d . . . . .
H32 H 1.316293 0.138207 0.866918 0.050 Uiso 1 1 calc R U . . .
C37 C 1.1005(7) 0.3587(6) 0.6459(5) 0.049(2) Uani 1 1 d . . . . .
H37 H 1.077598 0.415065 0.609395 0.059 Uiso 1 1 calc R U . . .
C38 C 1.0450(6) 0.2783(5) 0.6498(4) 0.0365(16) Uani 1 1 d . . . . .
H38 H 0.983682 0.279861 0.615491 0.044 Uiso 1 1 calc R U . . .
C7 C 0.9996(5) 0.1136(5) 0.5367(4) 0.0268(14) Uani 1 1 d . . . . .
C23 C 0.8124(5) 0.0115(5) 0.8122(4) 0.0279(14) Uani 1 1 d . . . . .
C25 C 0.8065(6) -0.1603(5) 0.8184(4) 0.0359(17) Uani 1 1 d . . . . .
H25 H 0.745724 -0.168387 0.854299 0.043 Uiso 1 1 calc R U . . .
C55 C 0.4722(6) 0.6303(6) 0.2663(5) 0.0437(18) Uani 1 1 d . . . . .
H55 H 0.441837 0.678717 0.224688 0.052 Uiso 1 1 calc R U . . .
C48 C 0.4331(6) 0.1450(5) 0.2989(4) 0.0342(16) Uani 1 1 d . . . . .
H48 H 0.379299 0.156632 0.335640 0.041 Uiso 1 1 calc R U . . .
C52 C 0.4046(6) 0.5733(5) 0.1170(4) 0.0378(17) Uani 1 1 d . . . . .
H52 H 0.401476 0.638405 0.112937 0.045 Uiso 1 1 calc R U . . .
C39 C 0.7225(6) 0.4112(6) 0.2052(4) 0.0376(17) Uani 1 1 d . . . . .
H39 H 0.712723 0.463156 0.227591 0.045 Uiso 1 1 calc R U . . .
C35 C 1.2209(7) 0.2774(6) 0.7466(5) 0.0446(19) Uani 1 1 d . . . . .
H35 H 1.282857 0.275640 0.780365 0.054 Uiso 1 1 calc R U . . .
O4 O 1.1809(7) 0.5810(6) 0.2422(5) 0.099(3) Uani 1 1 d . . . . .
C36 C 1.1906(7) 0.3574(6) 0.6956(5) 0.052(2) Uani 1 1 d . . . . .
H36 H 1.230046 0.412634 0.693259 0.062 Uiso 1 1 calc R U . . .
O3 O 0.9961(6) 0.5625(6) 0.2068(4) 0.089(2) Uani 1 1 d . . . . .
C42 C 0.7489(6) 0.2661(6) 0.1365(4) 0.0425(19) Uani 1 1 d . . . . .
H42 H 0.756800 0.215104 0.112661 0.051 Uiso 1 1 calc R U . . .
C56 C 0.5077(7) 0.6499(7) 0.3353(5) 0.054(2) Uani 1 1 d . U . . .
H56 H 0.501449 0.711351 0.342261 0.065 Uiso 1 1 calc R U . . .
C10 C 1.3080(6) -0.0066(5) 0.6016(4) 0.0384(17) Uani 1 1 d . . . . .
H10 H 1.377259 -0.034957 0.619635 0.046 Uiso 1 1 calc R U . . .
O6 O 1.1265(6) 0.6257(6) 0.1116(5) 0.089(2) Uani 1 1 d . . . . .
C59 C 0.8718(9) -0.2922(8) 1.0517(6) 0.074(3) Uani 1 1 d . . . . .
H59A H 0.896597 -0.322878 1.106666 0.089 Uiso 1 1 calc R U . . .
H59B H 0.792195 -0.277070 1.054101 0.089 Uiso 1 1 calc R U . . .
C34 C 1.1627(5) 0.1968(5) 0.7507(4) 0.0337(16) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Os1 N8 2.041(5) . ?
Os1 N2 2.090(5) . ?
Os1 N10 2.052(6) . ?
Os1 N9 2.043(5) . ?
Os1 N7 2.049(5) . ?
Os1 N1 2.095(5) . ?
Os2 N4 2.072(5) . ?
Os2 N12 2.054(5) . ?
Os2 N13 2.046(5) . ?
Os2 N5 2.083(5) . ?
Os2 N11 2.043(6) . ?
Os2 N14 2.059(6) . ?
Cl2 O10 1.423(6) . ?
Cl2 O8 1.427(5) . ?
Cl2 O7 1.437(5) . ?
Cl2 O9 1.426(6) . ?
Cl1 O5 1.408(7) . ?
Cl1 O4 1.435(7) . ?
Cl1 O3 1.422(7) . ?
Cl1 O6 1.411(7) . ?
Cl3 C59 1.788(12) . ?
Cl4 C59 1.738(11) . ?
N3 C3 1.356(8) . ?
N3 C7 1.339(8) . ?
O2 C4 1.233(7) . ?
N4 C13 1.371(8) . ?
N4 C5 1.369(8) . ?
N6 C13 1.342(8) . ?
N6 C6 1.366(8) . ?
C50 H50 0.9500 . ?
C50 C51 1.367(11) . ?
C50 C49 1.377(9) . ?
C45 H45 0.9500 . ?
C45 C46 1.381(11) . ?
C45 C44 1.365(10) . ?
C51 H51 0.9500 . ?
C51 C52 1.372(10) . ?
C1 O1 1.223(7) . ?
C1 C6 1.464(9) . ?
C1 C2 1.464(9) . ?
C12 H12 0.9500 . ?
C12 C8 1.379(9) . ?
C12 C11 1.389(9) . ?
C27 H27 0.9500 . ?
C27 C26 1.377(11) . ?
C27 C28 1.370(10) . ?
C13 C14 1.449(9) . ?
N12 C43 1.358(9) . ?
N12 C39 1.356(9) . ?
C17 H17 0.9500 . ?
C17 C18 1.382(10) . ?
C17 C16 1.381(10) . ?
N8 C19 1.347(8) . ?
N8 C23 1.370(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.380(10) . ?
C20 C19 1.362(9) . ?
N13 C49 1.362(8) . ?
N13 C53 1.350(9) . ?
N5 C14 1.373(8) . ?
N5 C15 1.327(8) . ?
N11 C44 1.364(9) . ?
N11 C48 1.355(9) . ?
C6 C5 1.399(9) . ?
C21 H21 0.9500 . ?
C21 C22 1.384(10) . ?
C8 N2 1.366(8) . ?
C8 C7 1.433(9) . ?
N2 C9 1.347(8) . ?
C33 N9 1.375(8) . ?
C33 C32 1.384(10) . ?
C33 C34 1.456(10) . ?
N10 C38 1.347(9) . ?
N10 C34 1.377(8) . ?
N9 C29 1.357(9) . ?
C2 N1 1.375(8) . ?
C2 C3 1.406(9) . ?
C41 H41 0.9500 . ?
C41 C40 1.360(12) . ?
C41 C42 1.377(11) . ?
C47 H47 0.9500 . ?
C47 C46 1.378(11) . ?
C47 C48 1.358(11) . ?
N14 C58 1.351(9) . ?
N14 C54 1.356(9) . ?
C14 C18 1.385(9) . ?
N7 C24 1.376(8) . ?
N7 C28 1.351(9) . ?
C4 C5 1.460(9) . ?
C4 C3 1.465(9) . ?
C58 H58 0.9500 . ?
C58 C57 1.398(11) . ?
C22 H22 0.9500 . ?
C22 C23 1.388(9) . ?
C9 H9 0.9500 . ?
C9 C10 1.368(10) . ?
C43 C44 1.455(10) . ?
C43 C42 1.392(10) . ?
C11 H11 0.9500 . ?
C11 C10 1.375(10) . ?
C31 H31 0.9500 . ?
C31 C30 1.385(11) . ?
C31 C32 1.367(11) . ?
C26 H26 0.9500 . ?
C26 C25 1.382(11) . ?
C30 H30 0.9500 . ?
C30 C29 1.393(9) . ?
C18 H18 0.9500 . ?
C24 C23 1.448(10) . ?
C24 C25 1.393(10) . ?
N1 C7 1.372(8) . ?
C28 H28 0.9500 . ?
C16 H16 0.9500 . ?
C16 C15 1.371(10) . ?
C46 H46 0.9500 . ?
C57 H57 0.9500 . ?
C57 C56 1.352(12) . ?
C49 H49 0.9500 . ?
C54 C53 1.451(10) . ?
C54 C55 1.400(10) . ?
C19 H19 0.9500 . ?
C29 H29 0.9500 . ?
C53 C52 1.388(10) . ?
C15 H15 0.9500 . ?
C40 H40 0.9500 . ?
C40 C39 1.386(11) . ?
C32 H32 0.9500 . ?
C37 H37 0.9500 . ?
C37 C38 1.369(11) . ?
C37 C36 1.392(12) . ?
C38 H38 0.9500 . ?
C25 H25 0.9500 . ?
C55 H55 0.9500 . ?
C55 C56 1.367(11) . ?
C48 H48 0.9500 . ?
C52 H52 0.9500 . ?
C39 H39 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.335(12) . ?
C35 C34 1.388(10) . ?
C36 H36 0.9500 . ?
C42 H42 0.9500 . ?
C56 H56 0.9500 . ?
C10 H10 0.9500 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N8 Os1 N2 175.4(2) . . ?
N8 Os1 N10 97.2(2) . . ?
N8 Os1 N9 89.7(2) . . ?
N8 Os1 N7 78.8(2) . . ?
N8 Os1 N1 99.04(19) . . ?
N2 Os1 N1 78.4(2) . . ?
N10 Os1 N2 86.8(2) . . ?
N10 Os1 N1 93.8(2) . . ?
N9 Os1 N2 93.3(2) . . ?
N9 Os1 N10 78.5(2) . . ?
N9 Os1 N7 94.1(2) . . ?
N9 Os1 N1 169.1(2) . . ?
N7 Os1 N2 97.5(2) . . ?
N7 Os1 N10 171.6(2) . . ?
N7 Os1 N1 94.1(2) . . ?
N4 Os2 N5 78.0(2) . . ?
N12 Os2 N4 102.6(2) . . ?
N12 Os2 N5 175.7(2) . . ?
N12 Os2 N14 99.0(2) . . ?
N13 Os2 N4 171.9(2) . . ?
N13 Os2 N12 83.7(2) . . ?
N13 Os2 N5 96.1(2) . . ?
N13 Os2 N14 77.5(2) . . ?
N11 Os2 N4 88.5(2) . . ?
N11 Os2 N12 77.9(2) . . ?
N11 Os2 N13 98.0(2) . . ?
N11 Os2 N5 97.9(2) . . ?
N11 Os2 N14 174.9(2) . . ?
N14 Os2 N4 96.3(2) . . ?
N14 Os2 N5 85.1(2) . . ?
O10 Cl2 O8 109.5(4) . . ?
O10 Cl2 O7 110.1(4) . . ?
O10 Cl2 O9 108.6(4) . . ?
O8 Cl2 O7 108.5(3) . . ?
O9 Cl2 O8 110.2(4) . . ?
O9 Cl2 O7 110.0(4) . . ?
O5 Cl1 O4 108.7(5) . . ?
O5 Cl1 O3 108.4(5) . . ?
O5 Cl1 O6 111.9(5) . . ?
O3 Cl1 O4 112.0(5) . . ?
O6 Cl1 O4 106.6(5) . . ?
O6 Cl1 O3 109.3(4) . . ?
C7 N3 C3 103.1(5) . . ?
C13 N4 Os2 114.8(4) . . ?
C5 N4 Os2 142.3(4) . . ?
C5 N4 C13 102.8(5) . . ?
C13 N6 C6 102.7(5) . . ?
C51 C50 H50 120.7 . . ?
C51 C50 C49 118.6(7) . . ?
C49 C50 H50 120.7 . . ?
C46 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
C44 C45 C46 120.3(7) . . ?
C50 C51 H51 120.0 . . ?
C50 C51 C52 119.9(7) . . ?
C52 C51 H51 120.0 . . ?
O1 C1 C6 123.1(6) . . ?
O1 C1 C2 124.6(6) . . ?
C2 C1 C6 112.3(5) . . ?
C8 C12 H12 120.2 . . ?
C8 C12 C11 119.7(6) . . ?
C11 C12 H12 120.2 . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C28 C27 C26 119.6(7) . . ?
N4 C13 C14 117.3(6) . . ?
N6 C13 N4 116.0(5) . . ?
N6 C13 C14 126.7(6) . . ?
C43 N12 Os2 116.1(4) . . ?
C39 N12 Os2 124.7(5) . . ?
C39 N12 C43 118.8(6) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
C16 C17 C18 119.0(7) . . ?
C19 N8 Os1 125.9(4) . . ?
C19 N8 C23 117.8(5) . . ?
C23 N8 Os1 116.2(4) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C19 C20 C21 119.4(7) . . ?
C49 N13 Os2 124.8(5) . . ?
C53 N13 Os2 117.5(4) . . ?
C53 N13 C49 117.5(6) . . ?
C14 N5 Os2 116.8(4) . . ?
C15 N5 Os2 124.7(5) . . ?
C15 N5 C14 118.5(6) . . ?
C44 N11 Os2 117.0(5) . . ?
C48 N11 Os2 125.5(5) . . ?
C48 N11 C44 117.4(6) . . ?
N6 C6 C1 125.3(5) . . ?
N6 C6 C5 110.1(5) . . ?
C5 C6 C1 124.6(5) . . ?
C20 C21 H21 120.2 . . ?
C20 C21 C22 119.6(7) . . ?
C22 C21 H21 120.2 . . ?
C12 C8 C7 124.0(6) . . ?
N2 C8 C12 122.1(6) . . ?
N2 C8 C7 113.9(5) . . ?
C8 N2 Os1 115.6(4) . . ?
C9 N2 Os1 127.4(4) . . ?
C9 N2 C8 116.9(5) . . ?
N9 C33 C32 120.6(7) . . ?
N9 C33 C34 114.5(6) . . ?
C32 C33 C34 124.8(6) . . ?
C38 N10 Os1 126.7(5) . . ?
C38 N10 C34 117.8(6) . . ?
C34 N10 Os1 115.5(5) . . ?
C33 N9 Os1 115.5(4) . . ?
C29 N9 Os1 126.3(4) . . ?
C29 N9 C33 118.2(5) . . ?
N1 C2 C1 130.3(6) . . ?
N1 C2 C3 107.0(5) . . ?
C3 C2 C1 122.5(6) . . ?
C40 C41 H41 120.7 . . ?
C40 C41 C42 118.6(7) . . ?
C42 C41 H41 120.7 . . ?
C46 C47 H47 120.4 . . ?
C48 C47 H47 120.4 . . ?
C48 C47 C46 119.1(7) . . ?
C58 N14 Os2 125.6(5) . . ?
C58 N14 C54 117.9(7) . . ?
C54 N14 Os2 116.2(4) . . ?
N5 C14 C13 113.0(5) . . ?
N5 C14 C18 121.4(6) . . ?
C18 C14 C13 125.5(6) . . ?
C24 N7 Os1 115.4(4) . . ?
C28 N7 Os1 126.0(4) . . ?
C28 N7 C24 118.4(6) . . ?
O2 C4 C5 125.7(6) . . ?
O2 C4 C3 122.7(6) . . ?
C5 C4 C3 111.6(5) . . ?
N4 C5 C6 108.4(5) . . ?
N4 C5 C4 128.0(6) . . ?
C6 C5 C4 123.5(6) . . ?
N14 C58 H58 119.0 . . ?
N14 C58 C57 122.0(8) . . ?
C57 C58 H58 119.0 . . ?
C21 C22 H22 120.8 . . ?
C21 C22 C23 118.4(7) . . ?
C23 C22 H22 120.8 . . ?
N2 C9 H9 118.3 . . ?
N2 C9 C10 123.4(6) . . ?
C10 C9 H9 118.3 . . ?
N12 C43 C44 114.8(6) . . ?
N12 C43 C42 120.4(7) . . ?
C42 C43 C44 124.8(7) . . ?
C12 C11 H11 120.9 . . ?
C10 C11 C12 118.1(6) . . ?
C10 C11 H11 120.9 . . ?
C30 C31 H31 120.6 . . ?
C32 C31 H31 120.6 . . ?
C32 C31 C30 118.8(7) . . ?
C27 C26 H26 120.9 . . ?
C27 C26 C25 118.1(7) . . ?
C25 C26 H26 120.9 . . ?
C31 C30 H30 120.4 . . ?
C31 C30 C29 119.2(7) . . ?
C29 C30 H30 120.4 . . ?
C17 C18 C14 118.9(6) . . ?
C17 C18 H18 120.6 . . ?
C14 C18 H18 120.6 . . ?
N7 C24 C23 114.9(6) . . ?
N7 C24 C25 119.5(6) . . ?
C25 C24 C23 125.5(6) . . ?
C2 N1 Os1 143.2(4) . . ?
C7 N1 Os1 112.4(4) . . ?
C7 N1 C2 103.6(5) . . ?
C27 C28 H28 118.5 . . ?
N7 C28 C27 123.0(6) . . ?
N7 C28 H28 118.5 . . ?
N3 C3 C2 110.8(5) . . ?
N3 C3 C4 124.0(5) . . ?
C2 C3 C4 125.2(5) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 C17 119.6(7) . . ?
C15 C16 H16 120.2 . . ?
C45 C46 H46 120.7 . . ?
C47 C46 C45 118.5(7) . . ?
C47 C46 H46 120.7 . . ?
C58 C57 H57 120.0 . . ?
C56 C57 C58 120.0(8) . . ?
C56 C57 H57 120.0 . . ?
C50 C49 H49 118.6 . . ?
N13 C49 C50 122.9(7) . . ?
N13 C49 H49 118.6 . . ?
N14 C54 C53 114.8(6) . . ?
N14 C54 C55 120.9(7) . . ?
C55 C54 C53 124.3(7) . . ?
N8 C19 C20 122.8(7) . . ?
N8 C19 H19 118.6 . . ?
C20 C19 H19 118.6 . . ?
C45 C44 C43 124.9(6) . . ?
N11 C44 C45 121.3(6) . . ?
N11 C44 C43 113.8(6) . . ?
N9 C29 C30 122.0(7) . . ?
N9 C29 H29 119.0 . . ?
C30 C29 H29 119.0 . . ?
N13 C53 C54 113.8(6) . . ?
N13 C53 C52 121.8(6) . . ?
C52 C53 C54 124.5(7) . . ?
N5 C15 C16 122.6(7) . . ?
N5 C15 H15 118.7 . . ?
C16 C15 H15 118.7 . . ?
C41 C40 H40 119.9 . . ?
C41 C40 C39 120.2(8) . . ?
C39 C40 H40 119.9 . . ?
C33 C32 H32 119.5 . . ?
C31 C32 C33 121.0(7) . . ?
C31 C32 H32 119.5 . . ?
C38 C37 H37 120.2 . . ?
C38 C37 C36 119.7(8) . . ?
C36 C37 H37 120.2 . . ?
N10 C38 C37 122.0(7) . . ?
N10 C38 H38 119.0 . . ?
C37 C38 H38 119.0 . . ?
N3 C7 C8 125.9(6) . . ?
N3 C7 N1 115.4(5) . . ?
N1 C7 C8 118.7(5) . . ?
N8 C23 C22 121.9(6) . . ?
N8 C23 C24 114.5(6) . . ?
C22 C23 C24 123.6(6) . . ?
C26 C25 C24 121.2(7) . . ?
C26 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?
C54 C55 H55 119.8 . . ?
C56 C55 C54 120.5(8) . . ?
C56 C55 H55 119.8 . . ?
N11 C48 C47 123.2(7) . . ?
N11 C48 H48 118.4 . . ?
C47 C48 H48 118.4 . . ?
C51 C52 C53 119.3(7) . . ?
C51 C52 H52 120.3 . . ?
C53 C52 H52 120.3 . . ?
N12 C39 C40 121.5(8) . . ?
N12 C39 H39 119.2 . . ?
C40 C39 H39 119.2 . . ?
C36 C35 H35 119.7 . . ?
C36 C35 C34 120.6(8) . . ?
C34 C35 H35 119.7 . . ?
C37 C36 H36 120.5 . . ?
C35 C36 C37 119.1(8) . . ?
C35 C36 H36 120.5 . . ?
C41 C42 C43 120.5(8) . . ?
C41 C42 H42 119.7 . . ?
C43 C42 H42 119.7 . . ?
C57 C56 C55 118.7(9) . . ?
C57 C56 H56 120.7 . . ?
C55 C56 H56 120.7 . . ?
C9 C10 C11 119.8(6) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
Cl3 C59 H59A 109.1 . . ?
Cl3 C59 H59B 109.1 . . ?
Cl4 C59 Cl3 112.4(5) . . ?
Cl4 C59 H59A 109.1 . . ?
Cl4 C59 H59B 109.1 . . ?
H59A C59 H59B 107.9 . . ?
N10 C34 C33 114.1(6) . . ?
N10 C34 C35 120.8(7) . . ?
C35 C34 C33 124.8(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
Os1 N8 C19 C20 177.6(5) . . . . ?
Os1 N8 C23 C22 -178.4(5) . . . . ?
Os1 N8 C23 C24 0.4(7) . . . . ?
Os1 N2 C9 C10 -177.6(6) . . . . ?
Os1 N10 C38 C37 -177.3(5) . . . . ?
Os1 N10 C34 C33 -9.0(7) . . . . ?
Os1 N10 C34 C35 176.5(5) . . . . ?
Os1 N9 C29 C30 175.1(5) . . . . ?
Os1 N7 C24 C23 4.8(7) . . . . ?
Os1 N7 C24 C25 -173.6(5) . . . . ?
Os1 N7 C28 C27 173.4(5) . . . . ?
Os1 N1 C7 N3 -170.6(5) . . . . ?
Os1 N1 C7 C8 10.1(7) . . . . ?
Os2 N4 C13 N6 -176.6(4) . . . . ?
Os2 N4 C13 C14 2.7(7) . . . . ?
Os2 N4 C5 C6 174.3(5) . . . . ?
Os2 N4 C5 C4 -9.2(12) . . . . ?
Os2 N12 C43 C44 -7.2(7) . . . . ?
Os2 N12 C43 C42 174.3(5) . . . . ?
Os2 N12 C39 C40 -175.0(5) . . . . ?
Os2 N13 C49 C50 -173.8(5) . . . . ?
Os2 N13 C53 C54 -4.2(7) . . . . ?
Os2 N13 C53 C52 175.0(5) . . . . ?
Os2 N5 C14 C13 -0.4(7) . . . . ?
Os2 N5 C14 C18 179.4(5) . . . . ?
Os2 N5 C15 C16 -179.7(6) . . . . ?
Os2 N11 C44 C45 -179.4(5) . . . . ?
Os2 N11 C44 C43 0.0(7) . . . . ?
Os2 N11 C48 C47 -178.4(5) . . . . ?
Os2 N14 C58 C57 -171.8(6) . . . . ?
Os2 N14 C54 C53 -5.3(8) . . . . ?
Os2 N14 C54 C55 173.6(5) . . . . ?
O2 C4 C5 N4 1.8(11) . . . . ?
O2 C4 C5 C6 177.8(7) . . . . ?
O2 C4 C3 N3 -4.2(10) . . . . ?
O2 C4 C3 C2 176.9(6) . . . . ?
N4 C13 C14 N5 -1.5(9) . . . . ?
N4 C13 C14 C18 178.7(6) . . . . ?
N6 C13 C14 N5 177.7(6) . . . . ?
N6 C13 C14 C18 -2.1(11) . . . . ?
N6 C6 C5 N4 1.6(8) . . . . ?
N6 C6 C5 C4 -175.1(6) . . . . ?
C50 C51 C52 C53 0.2(11) . . . . ?
C51 C50 C49 N13 -1.0(10) . . . . ?
C1 C6 C5 N4 -177.7(6) . . . . ?
C1 C6 C5 C4 5.6(11) . . . . ?
C1 C2 N1 Os1 -19.1(12) . . . . ?
C1 C2 N1 C7 173.1(7) . . . . ?
C1 C2 C3 N3 -173.9(6) . . . . ?
C1 C2 C3 C4 5.2(10) . . . . ?
C12 C8 N2 Os1 177.8(5) . . . . ?
C12 C8 N2 C9 0.2(9) . . . . ?
C12 C8 C7 N3 -5.2(11) . . . . ?
C12 C8 C7 N1 174.0(6) . . . . ?
C12 C11 C10 C9 0.4(11) . . . . ?
C27 C26 C25 C24 -2.0(11) . . . . ?
C13 N4 C5 C6 -1.1(7) . . . . ?
C13 N4 C5 C4 175.4(7) . . . . ?
C13 N6 C6 C1 177.9(6) . . . . ?
C13 N6 C6 C5 -1.3(7) . . . . ?
C13 C14 C18 C17 -179.7(7) . . . . ?
N12 C43 C44 C45 -175.9(6) . . . . ?
N12 C43 C44 N11 4.7(8) . . . . ?
N12 C43 C42 C41 -0.1(10) . . . . ?
O1 C1 C6 N6 -1.4(11) . . . . ?
O1 C1 C6 C5 177.8(6) . . . . ?
O1 C1 C2 N1 2.9(11) . . . . ?
O1 C1 C2 C3 177.0(6) . . . . ?
C17 C16 C15 N5 0.4(12) . . . . ?
C20 C21 C22 C23 -1.1(10) . . . . ?
N13 C53 C52 C51 -0.4(10) . . . . ?
N5 C14 C18 C17 0.5(10) . . . . ?
C6 N6 C13 N4 0.7(7) . . . . ?
C6 N6 C13 C14 -178.6(7) . . . . ?
C6 C1 C2 N1 -175.4(6) . . . . ?
C6 C1 C2 C3 -1.4(9) . . . . ?
C21 C20 C19 N8 1.2(10) . . . . ?
C21 C22 C23 N8 0.1(10) . . . . ?
C21 C22 C23 C24 -178.5(6) . . . . ?
C8 C12 C11 C10 -0.5(10) . . . . ?
C8 N2 C9 C10 -0.3(10) . . . . ?
N2 C8 C7 N3 176.3(6) . . . . ?
N2 C8 C7 N1 -4.4(9) . . . . ?
N2 C9 C10 C11 0.0(12) . . . . ?
C33 N9 C29 C30 -3.2(10) . . . . ?
N9 C33 C32 C31 -4.8(11) . . . . ?
N9 C33 C34 N10 -1.4(9) . . . . ?
N9 C33 C34 C35 172.8(7) . . . . ?
C2 C1 C6 N6 177.0(6) . . . . ?
C2 C1 C6 C5 -3.8(9) . . . . ?
C2 N1 C7 N3 1.6(7) . . . . ?
C2 N1 C7 C8 -177.7(6) . . . . ?
C41 C40 C39 N12 2.7(12) . . . . ?
N14 C58 C57 C56 -1.5(12) . . . . ?
N14 C54 C53 N13 6.1(9) . . . . ?
N14 C54 C53 C52 -173.0(6) . . . . ?
N14 C54 C55 C56 -0.7(11) . . . . ?
C14 N5 C15 C16 -1.5(10) . . . . ?
N7 C24 C23 N8 -3.4(8) . . . . ?
N7 C24 C23 C22 175.3(6) . . . . ?
N7 C24 C25 C26 0.1(10) . . . . ?
C5 N4 C13 N6 0.3(7) . . . . ?
C5 N4 C13 C14 179.6(6) . . . . ?
C5 C4 C3 N3 175.5(6) . . . . ?
C5 C4 C3 C2 -3.4(9) . . . . ?
C58 N14 C54 C53 -179.3(6) . . . . ?
C58 N14 C54 C55 -0.4(10) . . . . ?
C58 C57 C56 C55 0.3(13) . . . . ?
C43 N12 C39 C40 -2.5(10) . . . . ?
C11 C12 C8 N2 0.2(10) . . . . ?
C11 C12 C8 C7 -178.1(6) . . . . ?
C31 C30 C29 N9 -1.8(11) . . . . ?
C26 C27 C28 N7 -0.9(11) . . . . ?
C30 C31 C32 C33 -0.3(11) . . . . ?
C18 C17 C16 C15 1.1(12) . . . . ?
C24 N7 C28 C27 -1.0(10) . . . . ?
N1 C2 C3 N3 1.4(7) . . . . ?
N1 C2 C3 C4 -179.6(6) . . . . ?
C28 C27 C26 C25 2.4(11) . . . . ?
C28 N7 C24 C23 179.8(5) . . . . ?
C28 N7 C24 C25 1.4(9) . . . . ?
C3 N3 C7 C8 178.5(6) . . . . ?
C3 N3 C7 N1 -0.8(7) . . . . ?
C3 C2 N1 Os1 166.2(5) . . . . ?
C3 C2 N1 C7 -1.7(7) . . . . ?
C3 C4 C5 N4 -177.9(6) . . . . ?
C3 C4 C5 C6 -1.8(9) . . . . ?
C16 C17 C18 C14 -1.5(11) . . . . ?
C46 C45 C44 N11 -4.2(10) . . . . ?
C46 C45 C44 C43 176.4(6) . . . . ?
C46 C47 C48 N11 0.5(10) . . . . ?
C49 C50 C51 C52 0.5(10) . . . . ?
C49 N13 C53 C54 -179.2(6) . . . . ?
C49 N13 C53 C52 -0.1(9) . . . . ?
C54 N14 C58 C57 1.5(10) . . . . ?
C54 C53 C52 C51 178.6(7) . . . . ?
C54 C55 C56 C57 0.8(12) . . . . ?
C19 N8 C23 C22 1.4(9) . . . . ?
C19 N8 C23 C24 -179.8(5) . . . . ?
C19 C20 C21 C22 0.4(10) . . . . ?
C44 C45 C46 C47 2.7(10) . . . . ?
C44 N11 C48 C47 -1.9(9) . . . . ?
C44 C43 C42 C41 -178.4(7) . . . . ?
C53 N13 C49 C50 0.8(9) . . . . ?
C53 C54 C55 C56 178.1(7) . . . . ?
C15 N5 C14 C13 -178.8(6) . . . . ?
C15 N5 C14 C18 1.0(10) . . . . ?
C40 C41 C42 C43 0.2(11) . . . . ?
C32 C33 N9 Os1 -172.1(5) . . . . ?
C32 C33 N9 C29 6.5(10) . . . . ?
C32 C33 C34 N10 -177.9(6) . . . . ?
C32 C33 C34 C35 -3.7(12) . . . . ?
C32 C31 C30 C29 3.5(11) . . . . ?
C38 N10 C34 C33 172.6(6) . . . . ?
C38 N10 C34 C35 -1.9(10) . . . . ?
C38 C37 C36 C35 -0.3(12) . . . . ?
C7 N3 C3 C2 -0.4(7) . . . . ?
C7 N3 C3 C4 -179.5(6) . . . . ?
C7 C8 N2 Os1 -3.7(7) . . . . ?
C7 C8 N2 C9 178.7(6) . . . . ?
C23 N8 C19 C20 -2.1(9) . . . . ?
C23 C24 C25 C26 -178.1(6) . . . . ?
C25 C24 C23 N8 174.9(6) . . . . ?
C25 C24 C23 C22 -6.4(10) . . . . ?
C55 C54 C53 N13 -172.7(6) . . . . ?
C55 C54 C53 C52 8.2(11) . . . . ?
C48 N11 C44 C45 3.7(9) . . . . ?
C48 N11 C44 C43 -176.9(5) . . . . ?
C48 C47 C46 C45 -0.9(10) . . . . ?
C39 N12 C43 C44 179.7(5) . . . . ?
C39 N12 C43 C42 1.2(9) . . . . ?
C36 C37 C38 N10 0.2(12) . . . . ?
C36 C35 C34 C33 -172.1(7) . . . . ?
C36 C35 C34 N10 1.8(11) . . . . ?
C42 C41 C40 C39 -1.5(12) . . . . ?
C42 C43 C44 C45 2.5(10) . . . . ?
C42 C43 C44 N11 -176.9(6) . . . . ?
C34 C33 N9 Os1 11.3(7) . . . . ?
C34 C33 N9 C29 -170.2(6) . . . . ?
C34 C33 C32 C31 171.5(7) . . . . ?
C34 N10 C38 C37 0.9(10) . . . . ?
C34 C35 C36 C37 -0.7(12) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.500 210.1 83.9 ?
2 0.393 0.148 0.695 14.4 4.1 ?
3 0.607 0.852 0.305 14.4 4.5 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.836
_oxdiff_exptl_absorpt_empirical_full_min 0.575
####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 2102708'
loop_
_audit_author_name
_audit_author_address
'Suman Dhara'
;PhD
India
;
_audit_update_record             
;
2021-08-11 deposited with the CCDC.	2022-02-10 downloaded from the CCDC.
;
_audit_creation_date             2021-05-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H23 N6 O Os, Cl O4'
_chemical_formula_sum            'C31 H23 Cl N6 O5 Os'
_chemical_formula_weight         785.20
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.43780(10)
_cell_length_b                   12.8016(2)
_cell_length_c                   13.6171(3)
_cell_angle_alpha                101.594(2)
_cell_angle_beta                 106.424(2)
_cell_angle_gamma                94.7480(10)
_cell_volume                     1528.72(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    28519
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.6490
_cell_measurement_theta_min      1.6360
_shelx_estimated_absorpt_T_max   0.204
_shelx_estimated_absorpt_T_min   0.123
_exptl_absorpt_coefficient_mu    4.308
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64219
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark green'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.84
_exptl_crystal_size_mid          0.66
_exptl_crystal_size_min          0.54
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            95989
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.604
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ   -339.92  20.08   1.00    3.00  15.81  -9.84 -59.25    --   360
  2  ω    -64.97 -10.97   1.00    3.00    --   -9.90 109.93 133.90   54
  3  ω    -60.71  -7.71   1.00    3.00    --   -9.90 102.93  -2.37   53
  4  ω   -100.81  15.19   1.00    3.00    --   -9.84 -59.25 164.08  116
  5  ω    -54.83   2.17   1.00    3.00    --   -9.90  92.35 -96.41   57
  6  ω   -100.81  15.19   1.00    3.00    --   -9.84 -59.25  20.08  116
  7  ω    -51.63  20.37   1.00    3.00    --   -9.90  86.45  91.55   72
  8  ω    -45.37  31.63   1.00    3.00    --   -9.90  75.16-169.78   77
  9  ω    -48.00  27.00   1.00    3.00    --   -9.90  79.79 -26.21   75
 10  ω    -49.82  23.18   1.00    3.00    --   -9.90  83.20-131.37   73
 11  ω   -100.81  15.19   1.00    3.00    --   -9.84 -59.25-123.92  116
 12  φ   -349.73  10.27   1.00    3.00   6.61  -9.84 -31.50    --   360
 13  ω    -24.93  51.07   1.00    3.00    --    9.90 -85.85  51.47   76
 14  ω   -100.81  15.19   1.00    3.00    --   -9.84 -59.25  92.08  116
 15  ω   -100.81  15.19   1.00    3.00    --   -9.84 -59.25 -51.92  116
 16  φ    -10.27 349.73   1.00    3.00  81.02  -9.84  31.50    --   360
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0292002000
_diffrn_orient_matrix_UB_12      0.0511083000
_diffrn_orient_matrix_UB_13      0.0351919000
_diffrn_orient_matrix_UB_21      0.0137904000
_diffrn_orient_matrix_UB_22      -0.0248165000
_diffrn_orient_matrix_UB_23      0.0432314000
_diffrn_orient_matrix_UB_31      0.0723521000
_diffrn_orient_matrix_UB_32      -0.0065913000
_diffrn_orient_matrix_UB_33      -0.0036819000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5082
_reflns_number_total             5381
_reflns_odcompleteness_completeness 92.66
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     33.75
_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 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.918
_refine_diff_density_min         -0.708
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         5381
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0241
_refine_ls_R_factor_gt           0.0218
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0249P)²+3.4650P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0530
_refine_ls_wR_factor_ref         0.0541
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C21(H21), C22(H22), C7(H7), C6(H6), C20(H20), C12(H12), C19(H19), C23(H23),
 C25(H25), C30(H30), C18(H18), C10(H10), C28(H28), C14(H14), C15(H15), C29(H29),
  C31(H31), C13(H13), C24(H24), C9(H9)
2.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C)
;
_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
Os01 Os 0.41938(2) 0.26002(2) 0.67803(2) 0.01967(5) Uani 1 1 d . . . . .
O1 O 0.4694(3) 0.21394(18) 0.53668(18) 0.0227(5) Uani 1 1 d . . . . .
N4 N 0.3980(3) 0.3183(2) 0.8225(2) 0.0232(6) Uani 1 1 d . . . . .
N6 N 0.2007(3) 0.2551(2) 0.5907(2) 0.0258(7) Uani 1 1 d . . . . .
N1 N 0.4107(3) 0.0892(2) 0.6641(2) 0.0201(6) Uani 1 1 d . . . . .
N2 N 0.4264(3) -0.0908(2) 0.6518(2) 0.0233(6) Uani 1 1 d . . . . .
N5 N 0.4242(3) 0.4098(2) 0.6493(2) 0.0253(6) Uani 1 1 d . . . . .
N3 N 0.6345(3) 0.2702(2) 0.7739(2) 0.0269(7) Uani 1 1 d . . . . .
C3 C 0.4667(4) -0.0594(3) 0.5724(3) 0.0210(7) Uani 1 1 d . . . . .
C1 C 0.4857(4) 0.1152(3) 0.5128(3) 0.0209(7) Uani 1 1 d . . . . .
C4 C 0.3932(4) 0.0001(3) 0.7049(3) 0.0227(7) Uani 1 1 d . . . . .
C2 C 0.4565(4) 0.0486(3) 0.5797(3) 0.0215(7) Uani 1 1 d . . . . .
C17 C 0.5208(4) 0.3251(3) 0.9078(3) 0.0273(8) Uani 1 1 d . . . . .
C21 C 0.2751(4) 0.3554(3) 0.8412(3) 0.0299(8) Uani 1 1 d . . . . .
H21 H 0.191254 0.355668 0.782889 0.036 Uiso 1 1 calc R U . . .
C22 C 0.5441(5) 0.4870(3) 0.6856(3) 0.0323(9) Uani 1 1 d . . . . .
H22 H 0.632729 0.474719 0.733402 0.039 Uiso 1 1 calc R U . . .
C5 C 0.3446(5) 0.0004(3) 0.7984(3) 0.0323(9) Uani 1 1 d . . . . .
C7 C 0.2344(5) 0.0804(3) 0.9296(4) 0.0446(11) Uani 1 1 d . . . . .
H7 H 0.186296 0.136813 0.956370 0.053 Uiso 1 1 calc R U . . .
C26 C 0.2974(5) 0.4277(3) 0.5792(3) 0.0309(8) Uani 1 1 d . . . . .
C6 C 0.2722(4) 0.0812(3) 0.8382(3) 0.0323(9) Uani 1 1 d . . . . .
H6 H 0.248509 0.137245 0.802744 0.039 Uiso 1 1 calc R U . . .
C27 C 0.1716(5) 0.3409(3) 0.5467(3) 0.0319(9) Uani 1 1 d . . . . .
C16 C 0.6546(4) 0.2968(3) 0.8798(3) 0.0303(8) Uani 1 1 d . . . . .
C20 C 0.2676(5) 0.3925(3) 0.9409(3) 0.0372(10) Uani 1 1 d . . . . .
H20 H 0.180689 0.419358 0.951177 0.045 Uiso 1 1 calc R U . . .
C12 C 0.7524(4) 0.2442(3) 0.7421(3) 0.0341(9) Uani 1 1 d . . . . .
H12 H 0.740314 0.225870 0.668783 0.041 Uiso 1 1 calc R U . . .
C19 C 0.3875(5) 0.3904(3) 1.0266(3) 0.0410(10) Uani 1 1 d . . . . .
H19 H 0.381195 0.410933 1.096051 0.049 Uiso 1 1 calc R U . . .
C23 C 0.5423(6) 0.5845(3) 0.6554(4) 0.0459(12) Uani 1 1 d . . . . .
H23 H 0.627489 0.638792 0.684050 0.055 Uiso 1 1 calc R U . . .
C25 C 0.2938(6) 0.5229(3) 0.5447(4) 0.0459(11) Uani 1 1 d . . . . .
H25 H 0.206579 0.533326 0.494220 0.055 Uiso 1 1 calc R U . . .
C30 C -0.0532(5) 0.1728(4) 0.5063(4) 0.0428(11) Uani 1 1 d . . . . .
H30 H -0.130498 0.115397 0.495725 0.051 Uiso 1 1 calc R U . . .
C18 C 0.5154(5) 0.3584(3) 1.0100(3) 0.0371(9) Uani 1 1 d . . . . .
H18 H 0.599970 0.358902 1.068122 0.045 Uiso 1 1 calc R U . . .
C10 C 0.3736(7) -0.0824(4) 0.8505(4) 0.0642(17) Uani 1 1 d . . . . .
H10 H 0.420358 -0.139519 0.823462 0.077 Uiso 1 1 calc R U . . .
C28 C 0.0316(5) 0.3421(4) 0.4792(4) 0.0465(11) Uani 1 1 d . . . . .
H28 H 0.012932 0.401255 0.447361 0.056 Uiso 1 1 calc R U . . .
C8 C 0.2651(7) -0.0006(4) 0.9822(5) 0.0657(17) Uani 1 1 d . . . . .
C14 C 0.9100(5) 0.2718(4) 0.9183(4) 0.0513(12) Uani 1 1 d . . . . .
H14 H 1.004554 0.272162 0.967233 0.062 Uiso 1 1 calc R U . . .
C15 C 0.7917(5) 0.2998(4) 0.9529(4) 0.0415(10) Uani 1 1 d . . . . .
H15 H 0.804005 0.321034 1.026152 0.050 Uiso 1 1 calc R U . . .
C29 C -0.0818(5) 0.2565(4) 0.4580(4) 0.0502(12) Uani 1 1 d . . . . .
H29 H -0.177767 0.255915 0.410750 0.060 Uiso 1 1 calc R U . . .
C31 C 0.0889(4) 0.1732(3) 0.5702(3) 0.0311(8) Uani 1 1 d . . . . .
H31 H 0.109102 0.113669 0.601058 0.037 Uiso 1 1 calc R U . . .
C13 C 0.8894(5) 0.2431(4) 0.8115(4) 0.0451(11) Uani 1 1 d . . . . .
H13 H 0.969481 0.222796 0.786204 0.054 Uiso 1 1 calc R U . . .
C24 C 0.4163(6) 0.6017(4) 0.5836(4) 0.0516(13) Uani 1 1 d . . . . .
H24 H 0.414086 0.667346 0.561229 0.062 Uiso 1 1 calc R U . . .
C9 C 0.3353(9) -0.0821(5) 0.9408(5) 0.087(2) Uani 1 1 d . . . . .
H9 H 0.357116 -0.138864 0.975614 0.105 Uiso 1 1 calc R U . . .
C11 C 0.2319(9) 0.0019(5) 1.0858(5) 0.093(3) Uani 1 1 d . . . . .
H11A H 0.259027 0.075543 1.129766 0.140 Uiso 1 1 calc R U . . .
H11B H 0.290192 -0.046314 1.122751 0.140 Uiso 1 1 calc R U . . .
H11C H 0.125188 -0.022100 1.071436 0.140 Uiso 1 1 calc R U . . .
Cl1 Cl -0.01690(13) 0.54537(10) 0.76905(9) 0.0494(3) Uani 1 1 d . . . . .
O5 O -0.0433(6) 0.5157(4) 0.8586(3) 0.0870(14) Uani 1 1 d . . . . .
O3 O 0.1317(4) 0.5901(5) 0.7893(3) 0.0990(17) Uani 1 1 d . . . . .
O4 O -0.1093(7) 0.6164(5) 0.7380(7) 0.157(3) Uani 1 1 d . . . . .
O2 O -0.0514(7) 0.4516(4) 0.6856(4) 0.120(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Os01 O1 2.093(2) . ?
Os01 N4 2.031(3) . ?
Os01 N6 2.059(3) . ?
Os01 N1 2.150(3) . ?
Os01 N5 2.032(3) . ?
Os01 N3 2.057(3) . ?
O1 C1 1.274(4) . ?
N4 C17 1.371(5) . ?
N4 C21 1.359(5) . ?
N6 C27 1.365(5) . ?
N6 C31 1.351(5) . ?
N1 C4 1.382(4) . ?
N1 C2 1.363(4) . ?
N2 C3 1.363(4) . ?
N2 C4 1.351(5) . ?
N5 C22 1.344(5) . ?
N5 C26 1.372(5) . ?
N3 C16 1.367(5) . ?
N3 C12 1.346(5) . ?
C3 C1 1.440(5) 2_656 ?
C3 C2 1.379(5) . ?
C1 C2 1.431(5) . ?
C4 C5 1.469(5) . ?
C17 C16 1.471(5) . ?
C17 C18 1.388(5) . ?
C21 H21 0.9500 . ?
C21 C20 1.370(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.390(6) . ?
C5 C6 1.389(5) . ?
C5 C10 1.394(6) . ?
C7 H7 0.9500 . ?
C7 C6 1.390(6) . ?
C7 C8 1.380(7) . ?
C26 C27 1.458(6) . ?
C26 C25 1.391(6) . ?
C6 H6 0.9500 . ?
C27 C28 1.383(6) . ?
C16 C15 1.384(6) . ?
C20 H20 0.9500 . ?
C20 C19 1.383(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.372(6) . ?
C19 H19 0.9500 . ?
C19 C18 1.369(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.375(7) . ?
C25 H25 0.9500 . ?
C25 C24 1.371(7) . ?
C30 H30 0.9500 . ?
C30 C29 1.372(7) . ?
C30 C31 1.376(6) . ?
C18 H18 0.9500 . ?
C10 H10 0.9500 . ?
C10 C9 1.376(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.391(7) . ?
C8 C9 1.390(7) . ?
C8 C11 1.524(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.377(6) . ?
C14 C13 1.378(7) . ?
C15 H15 0.9500 . ?
C29 H29 0.9500 . ?
C31 H31 0.9500 . ?
C13 H13 0.9500 . ?
C24 H24 0.9500 . ?
C9 H9 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
Cl1 O5 1.427(4) . ?
Cl1 O3 1.399(4) . ?
Cl1 O4 1.358(5) . ?
Cl1 O2 1.420(5) . ?

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 Os01 N1 79.64(10) . . ?
N4 Os01 O1 172.17(10) . . ?
N4 Os01 N6 97.72(12) . . ?
N4 Os01 N1 104.45(11) . . ?
N4 Os01 N5 90.94(11) . . ?
N4 Os01 N3 78.53(12) . . ?
N6 Os01 O1 88.33(11) . . ?
N6 Os01 N1 96.57(11) . . ?
N5 Os01 O1 85.36(10) . . ?
N5 Os01 N6 78.68(12) . . ?
N5 Os01 N1 164.42(11) . . ?
N5 Os01 N3 100.71(12) . . ?
N3 Os01 O1 95.36(11) . . ?
N3 Os01 N6 176.21(11) . . ?
N3 Os01 N1 84.98(11) . . ?
C1 O1 Os01 114.4(2) . . ?
C17 N4 Os01 116.9(2) . . ?
C21 N4 Os01 125.5(3) . . ?
C21 N4 C17 117.6(3) . . ?
C27 N6 Os01 115.5(3) . . ?
C31 N6 Os01 125.6(3) . . ?
C31 N6 C27 118.8(3) . . ?
C4 N1 Os01 149.8(2) . . ?
C2 N1 Os01 107.2(2) . . ?
C2 N1 C4 102.6(3) . . ?
C4 N2 C3 103.8(3) . . ?
C22 N5 Os01 125.3(3) . . ?
C22 N5 C26 118.6(3) . . ?
C26 N5 Os01 115.8(2) . . ?
C16 N3 Os01 115.9(2) . . ?
C12 N3 Os01 126.1(3) . . ?
C12 N3 C16 117.7(3) . . ?
N2 C3 C1 133.4(3) . 2_656 ?
N2 C3 C2 109.3(3) . . ?
C2 C3 C1 117.3(3) . 2_656 ?
O1 C1 C3 129.0(3) . 2_656 ?
O1 C1 C2 117.2(3) . . ?
C2 C1 C3 113.8(3) . 2_656 ?
N1 C4 C5 124.8(3) . . ?
N2 C4 N1 114.3(3) . . ?
N2 C4 C5 121.0(3) . . ?
N1 C2 C3 110.0(3) . . ?
N1 C2 C1 121.1(3) . . ?
C3 C2 C1 128.9(3) . . ?
N4 C17 C16 113.9(3) . . ?
N4 C17 C18 121.4(4) . . ?
C18 C17 C16 124.7(4) . . ?
N4 C21 H21 118.8 . . ?
N4 C21 C20 122.4(4) . . ?
C20 C21 H21 118.8 . . ?
N5 C22 H22 119.0 . . ?
N5 C22 C23 121.9(4) . . ?
C23 C22 H22 119.0 . . ?
C6 C5 C4 122.5(3) . . ?
C6 C5 C10 118.3(4) . . ?
C10 C5 C4 119.2(3) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 H7 119.3 . . ?
C8 C7 C6 121.4(4) . . ?
N5 C26 C27 114.8(3) . . ?
N5 C26 C25 120.8(4) . . ?
C25 C26 C27 124.4(4) . . ?
C5 C6 C7 120.3(4) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
N6 C27 C26 114.2(3) . . ?
N6 C27 C28 120.6(4) . . ?
C28 C27 C26 125.2(4) . . ?
N3 C16 C17 114.3(3) . . ?
N3 C16 C15 121.8(4) . . ?
C15 C16 C17 123.9(4) . . ?
C21 C20 H20 120.3 . . ?
C21 C20 C19 119.4(4) . . ?
C19 C20 H20 120.3 . . ?
N3 C12 H12 118.7 . . ?
N3 C12 C13 122.6(4) . . ?
C13 C12 H12 118.7 . . ?
C20 C19 H19 120.4 . . ?
C18 C19 C20 119.2(4) . . ?
C18 C19 H19 120.4 . . ?
C22 C23 H23 120.3 . . ?
C24 C23 C22 119.5(4) . . ?
C24 C23 H23 120.3 . . ?
C26 C25 H25 120.1 . . ?
C24 C25 C26 119.9(4) . . ?
C24 C25 H25 120.1 . . ?
C29 C30 H30 120.5 . . ?
C29 C30 C31 119.1(4) . . ?
C31 C30 H30 120.5 . . ?
C17 C18 H18 120.2 . . ?
C19 C18 C17 119.5(4) . . ?
C19 C18 H18 120.2 . . ?
C5 C10 H10 119.7 . . ?
C9 C10 C5 120.7(4) . . ?
C9 C10 H10 119.7 . . ?
C27 C28 H28 120.1 . . ?
C27 C28 C29 119.8(4) . . ?
C29 C28 H28 120.1 . . ?
C7 C8 C9 117.9(4) . . ?
C7 C8 C11 121.4(4) . . ?
C9 C8 C11 120.6(5) . . ?
C15 C14 H14 120.5 . . ?
C15 C14 C13 119.1(4) . . ?
C13 C14 H14 120.5 . . ?
C16 C15 H15 120.4 . . ?
C14 C15 C16 119.2(4) . . ?
C14 C15 H15 120.4 . . ?
C30 C29 C28 119.2(4) . . ?
C30 C29 H29 120.4 . . ?
C28 C29 H29 120.4 . . ?
N6 C31 C30 122.5(4) . . ?
N6 C31 H31 118.8 . . ?
C30 C31 H31 118.8 . . ?
C12 C13 C14 119.6(4) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C23 C24 H24 120.4 . . ?
C25 C24 C23 119.2(4) . . ?
C25 C24 H24 120.4 . . ?
C10 C9 C8 121.4(5) . . ?
C10 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O3 Cl1 O5 112.4(3) . . ?
O3 Cl1 O2 108.5(4) . . ?
O4 Cl1 O5 109.2(4) . . ?
O4 Cl1 O3 110.0(4) . . ?
O4 Cl1 O2 108.2(5) . . ?
O2 Cl1 O5 108.5(3) . . ?

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
Os01 O1 C1 C3 -173.7(3) . . . 2_656 ?
Os01 O1 C1 C2 4.8(4) . . . . ?
Os01 N4 C17 C16 4.8(4) . . . . ?
Os01 N4 C17 C18 -176.5(3) . . . . ?
Os01 N4 C21 C20 179.2(3) . . . . ?
Os01 N6 C27 C26 -6.7(4) . . . . ?
Os01 N6 C27 C28 174.5(3) . . . . ?
Os01 N6 C31 C30 -176.4(3) . . . . ?
Os01 N1 C4 N2 -170.0(3) . . . . ?
Os01 N1 C4 C5 9.3(7) . . . . ?
Os01 N1 C2 C3 174.5(2) . . . . ?
Os01 N1 C2 C1 -6.0(4) . . . . ?
Os01 N5 C22 C23 174.5(3) . . . . ?
Os01 N5 C26 C27 7.7(4) . . . . ?
Os01 N5 C26 C25 -172.9(3) . . . . ?
Os01 N3 C16 C17 -6.2(4) . . . . ?
Os01 N3 C16 C15 175.9(3) . . . . ?
Os01 N3 C12 C13 -173.4(3) . . . . ?
O1 C1 C2 N1 1.2(5) . . . . ?
O1 C1 C2 C3 -179.4(3) . . . . ?
N4 C17 C16 N3 1.0(5) . . . . ?
N4 C17 C16 C15 178.8(4) . . . . ?
N4 C17 C18 C19 -3.4(6) . . . . ?
N4 C21 C20 C19 -1.4(6) . . . . ?
N6 C27 C28 C29 1.7(7) . . . . ?
N1 C4 C5 C6 18.4(6) . . . . ?
N1 C4 C5 C10 -160.7(4) . . . . ?
N2 C3 C2 N1 0.4(4) . . . . ?
N2 C3 C2 C1 -179.0(3) . . . . ?
N2 C4 C5 C6 -162.3(4) . . . . ?
N2 C4 C5 C10 18.6(6) . . . . ?
N5 C22 C23 C24 -2.1(6) . . . . ?
N5 C26 C27 N6 -0.6(5) . . . . ?
N5 C26 C27 C28 178.1(4) . . . . ?
N5 C26 C25 C24 -2.2(6) . . . . ?
N3 C16 C15 C14 -2.2(6) . . . . ?
N3 C12 C13 C14 -1.4(7) . . . . ?
C3 N2 C4 N1 -0.3(4) . . . . ?
C3 N2 C4 C5 -179.6(3) . . . . ?
C3 C1 C2 N1 179.9(3) 2_656 . . . ?
C3 C1 C2 C3 -0.7(6) 2_656 . . . ?
C1 C3 C2 N1 -179.8(3) 2_656 . . . ?
C1 C3 C2 C1 0.7(6) 2_656 . . . ?
C4 N1 C2 C3 -0.6(4) . . . . ?
C4 N1 C2 C1 178.9(3) . . . . ?
C4 N2 C3 C1 -179.7(4) . . . 2_656 ?
C4 N2 C3 C2 -0.1(4) . . . . ?
C4 C5 C6 C7 -177.2(4) . . . . ?
C4 C5 C10 C9 177.3(6) . . . . ?
C2 N1 C4 N2 0.5(4) . . . . ?
C2 N1 C4 C5 179.9(3) . . . . ?
C17 N4 C21 C20 -4.1(5) . . . . ?
C17 C16 C15 C14 -180.0(4) . . . . ?
C21 N4 C17 C16 -172.2(3) . . . . ?
C21 N4 C17 C18 6.5(5) . . . . ?
C21 C20 C19 C18 4.5(6) . . . . ?
C22 N5 C26 C27 -178.1(3) . . . . ?
C22 N5 C26 C25 1.3(5) . . . . ?
C22 C23 C24 C25 1.1(7) . . . . ?
C5 C10 C9 C8 0.8(12) . . . . ?
C7 C8 C9 C10 0.3(12) . . . . ?
C26 N5 C22 C23 0.9(5) . . . . ?
C26 C27 C28 C29 -176.9(4) . . . . ?
C26 C25 C24 C23 1.0(7) . . . . ?
C6 C5 C10 C9 -1.9(9) . . . . ?
C6 C7 C8 C9 -0.2(9) . . . . ?
C6 C7 C8 C11 176.4(6) . . . . ?
C27 N6 C31 C30 0.3(6) . . . . ?
C27 C26 C25 C24 177.1(4) . . . . ?
C27 C28 C29 C30 1.2(7) . . . . ?
C16 N3 C12 C13 0.3(6) . . . . ?
C16 C17 C18 C19 175.1(4) . . . . ?
C20 C19 C18 C17 -2.2(6) . . . . ?
C12 N3 C16 C17 179.5(3) . . . . ?
C12 N3 C16 C15 1.5(5) . . . . ?
C25 C26 C27 N6 -180.0(4) . . . . ?
C25 C26 C27 C28 -1.2(7) . . . . ?
C18 C17 C16 N3 -177.7(4) . . . . ?
C18 C17 C16 C15 0.2(6) . . . . ?
C10 C5 C6 C7 2.0(7) . . . . ?
C8 C7 C6 C5 -1.0(8) . . . . ?
C15 C14 C13 C12 0.7(7) . . . . ?
C29 C30 C31 N6 2.6(6) . . . . ?
C31 N6 C27 C26 176.3(3) . . . . ?
C31 N6 C27 C28 -2.5(6) . . . . ?
C31 C30 C29 C28 -3.3(7) . . . . ?
C13 C14 C15 C16 1.1(7) . . . . ?
C11 C8 C9 C10 -176.3(7) . . . . ?

loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.113 0.110 0.267 90.5 30.0 ?
2 -0.113 -0.110 0.733 90.5 24.3 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.402
_oxdiff_exptl_absorpt_empirical_full_min 0.710
####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 2102707'
loop_
_audit_author_name
_audit_author_address
'Suman Dhara'
;PhD
India
;
_audit_update_record             
;
2021-08-11 deposited with the CCDC.	2022-02-10 downloaded from the CCDC.
;
_audit_creation_date             2021-03-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C58 H40 N14 O2 Os2, 2(Cl O4), C H2 Cl2'
_chemical_formula_sum            'C59 H42 Cl4 N14 O10 Os2'
_chemical_formula_weight         1629.26
_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                   10.48690(10)
_cell_length_b                   18.5944(2)
_cell_length_c                   33.9047(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.9530(10)
_cell_angle_gamma                90
_cell_volume                     6595.61(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    43707
_cell_measurement_temperature    150.00(2)
_cell_measurement_theta_max      27.7870
_cell_measurement_theta_min      2.0370
_shelx_estimated_absorpt_T_max   0.217
_shelx_estimated_absorpt_T_min   0.131
_exptl_absorpt_coefficient_mu    4.076
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.30312
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark brown'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3176
_exptl_crystal_size_max          0.84
_exptl_crystal_size_mid          0.68
_exptl_crystal_size_min          0.54
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0780
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            153473
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.628
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ    -94.27  89.73   1.00    2.00  81.02  -9.84  31.50    --   184
  2  ω   -100.81  15.19   1.00    2.00    --   -9.84 -59.25  20.08  116
  3  ω   -100.81  15.19   1.00    2.00    --   -9.84 -59.25-123.92  116
  4  ω   -100.81  15.19   1.00    2.00    --   -9.84 -59.25  92.08  116
  5  ω   -100.81  15.19   1.00    2.00    --   -9.84 -59.25 -51.92  116
  6  φ     32.08 216.08   1.00    2.00  15.81  -9.84 -59.25    --   184
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0159189000
_diffrn_orient_matrix_UB_12      -0.0037516000
_diffrn_orient_matrix_UB_13      0.0198849000
_diffrn_orient_matrix_UB_21      -0.0036419000
_diffrn_orient_matrix_UB_22      0.0379369000
_diffrn_orient_matrix_UB_23      0.0017655000
_diffrn_orient_matrix_UB_31      -0.0658312000
_diffrn_orient_matrix_UB_32      -0.0011943000
_diffrn_orient_matrix_UB_33      -0.0064027000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10375
_reflns_number_total             11607
_reflns_odcompleteness_completeness 89.03
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     33.80
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.389
_refine_diff_density_min         -1.213
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     802
_refine_ls_number_reflns         11607
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0378
_refine_ls_restrained_S_all      1.071
_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)+(0.0421P)²+30.5935P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0949
_refine_ls_wR_factor_ref         0.0976
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C59(H59A,H59B)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C11(H11), C39(H39), C19(H19), C29(H29), C10(H10), C28(H28),
 C49(H49), C20(H20), C46(H46), C50(H50), C25(H25), C48(H48), C42(H42), C45(H45),
  C38(H38), C22(H22), C9(H9), C26(H26), C55(H55), C16(H16), C21(H21), C18(H18),
 C47(H47), C40(H40), C35(H35), C15(H15), C57(H57), C17(H17), C30(H30), C56(H56),
  C41(H41), C27(H27), C51(H51), C36(H36), C32(H32), C58(H58), C37(H37),
 C52(H52), C31(H31)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.55840(2) 0.31257(2) 0.44943(2) 0.02288(7) Uani 1 1 d . . . . .
Os2 Os 0.63182(2) 0.19848(2) 0.66461(2) 0.02514(7) Uani 1 1 d . . . . .
Cl1 Cl 1.02967(15) 0.32687(9) 0.77874(5) 0.0401(4) Uani 1 1 d . . . . .
Cl2 Cl 0.22148(17) 0.12051(10) 0.52562(6) 0.0543(5) Uani 1 1 d . . . . .
Cl3 Cl -0.1417(3) 0.10949(18) 0.40185(9) 0.1040(9) Uani 1 1 d . . . . .
Cl4 Cl 0.0846(3) 0.02078(18) 0.40533(10) 0.1095(10) Uani 1 1 d . . . . .
O1 O 0.6066(4) 0.2579(2) 0.55854(11) 0.0344(10) Uani 1 1 d . . . . .
O2 O 0.1831(4) 0.4192(2) 0.58761(13) 0.0377(10) Uani 1 1 d . . . . .
O4 O 1.1601(4) 0.3495(2) 0.78724(15) 0.0483(12) Uani 1 1 d . . . . .
N1 N 0.4742(4) 0.3562(2) 0.49772(13) 0.0219(9) Uani 1 1 d . . . . .
N11 N 0.5956(4) 0.0991(2) 0.64131(14) 0.0276(10) Uani 1 1 d . . . . .
N3 N 0.3138(4) 0.4322(2) 0.51377(14) 0.0253(10) Uani 1 1 d . . . . .
N13 N 0.7820(4) 0.2204(3) 0.63081(14) 0.0295(11) Uani 1 1 d . . . . .
N2 N 0.4927(4) 0.4113(2) 0.42688(13) 0.0255(10) Uani 1 1 d . . . . .
N7 N 0.6299(5) 0.2200(2) 0.47491(13) 0.0268(10) Uani 1 1 d . . . . .
N4 N 0.4786(4) 0.2519(2) 0.63511(13) 0.0259(10) Uani 1 1 d . . . . .
N12 N 0.7649(5) 0.1377(2) 0.69669(13) 0.0277(10) Uani 1 1 d . . . . .
O5 O 1.0133(5) 0.2582(3) 0.79668(15) 0.0558(13) Uani 1 1 d . . . . .
N5 N 0.4896(5) 0.1867(3) 0.70364(14) 0.0336(12) Uani 1 1 d . . . . .
N8 N 0.7372(4) 0.3443(3) 0.46892(14) 0.0288(11) Uani 1 1 d . . . . .
N6 N 0.2916(5) 0.3121(3) 0.64442(15) 0.0328(11) Uani 1 1 d . . . . .
N10 N 0.3880(5) 0.2699(2) 0.42594(14) 0.0304(11) Uani 1 1 d . . . . .
C7 C 0.3957(5) 0.4136(3) 0.48725(16) 0.0239(12) Uani 1 1 d . . . . .
N9 N 0.6088(5) 0.2760(3) 0.39585(14) 0.0337(12) Uani 1 1 d . . . . .
C12 C 0.3547(6) 0.5122(3) 0.43776(18) 0.0317(13) Uani 1 1 d . . . . .
H12 H 0.297811 0.535894 0.454069 0.038 Uiso 1 1 calc R U . . .
C2 C 0.4420(5) 0.3397(3) 0.53513(15) 0.0212(11) Uani 1 1 d . . . . .
C11 C 0.3824(6) 0.5418(3) 0.40225(18) 0.0353(14) Uani 1 1 d . . . . .
H11 H 0.344667 0.586045 0.393635 0.042 Uiso 1 1 calc R U . . .
C8 C 0.4106(5) 0.4472(3) 0.44970(16) 0.0245(12) Uani 1 1 d . . . . .
C3 C 0.3426(5) 0.3854(3) 0.54434(16) 0.0248(12) Uani 1 1 d . . . . .
C1 C 0.5100(5) 0.2917(3) 0.56449(16) 0.0245(12) Uani 1 1 d . . . . .
N14 N 0.6876(6) 0.2986(3) 0.68488(16) 0.0382(13) Uani 1 1 d . . . . .
C39 C 0.5065(6) 0.0836(3) 0.61178(18) 0.0345(14) Uani 1 1 d . . . . .
H39 H 0.453087 0.121132 0.601165 0.041 Uiso 1 1 calc R U . . .
C19 C 0.5649(6) 0.1587(3) 0.47889(18) 0.0351(14) Uani 1 1 d . . . . .
H19 H 0.476241 0.157952 0.470958 0.042 Uiso 1 1 calc R U . . .
C5 C 0.3343(5) 0.3293(3) 0.60854(16) 0.0264(12) Uani 1 1 d . . . . .
C43 C 0.6716(6) 0.0448(3) 0.65578(19) 0.0345(14) Uani 1 1 d . . . . .
C13 C 0.3805(6) 0.2657(3) 0.65910(17) 0.0328(13) Uani 1 1 d . . . . .
O6 O 0.9453(6) 0.3779(3) 0.7942(2) 0.087(2) Uani 1 1 d . . . . .
O3 O 1.0099(6) 0.3201(3) 0.73691(15) 0.0639(15) Uani 1 1 d . . . . .
C4 C 0.2766(5) 0.3821(3) 0.58078(17) 0.0276(12) Uani 1 1 d . . . . .
C6 C 0.4468(5) 0.2913(3) 0.60159(15) 0.0223(11) Uani 1 1 d . . . . .
C44 C 0.7696(5) 0.0669(3) 0.68658(18) 0.0311(13) Uani 1 1 d . . . . .
C29 C 0.7277(7) 0.2780(4) 0.3830(2) 0.0479(18) Uani 1 1 d . . . . .
H29 H 0.794701 0.298046 0.399810 0.057 Uiso 1 1 calc R U . . .
C24 C 0.8167(6) 0.2912(3) 0.48533(19) 0.0323(13) Uani 1 1 d . . . . .
C10 C 0.4669(6) 0.5057(3) 0.37896(18) 0.0368(15) Uani 1 1 d . . . . .
H10 H 0.488324 0.525402 0.354421 0.044 Uiso 1 1 calc R U . . .
C14 C 0.3816(6) 0.2270(4) 0.69618(18) 0.0373(15) Uani 1 1 d . . . . .
O7 O 0.3033(7) 0.0873(4) 0.5009(3) 0.118(3) Uani 1 1 d . . . . .
C28 C 0.7846(6) 0.4107(3) 0.46606(19) 0.0366(14) Uani 1 1 d . . . . .
H28 H 0.730831 0.447446 0.454689 0.044 Uiso 1 1 calc R U . . .
C49 C 0.8333(6) 0.1722(4) 0.60690(19) 0.0384(15) Uani 1 1 d . . . . .
H49 H 0.786244 0.129727 0.600123 0.046 Uiso 1 1 calc R U . . .
C20 C 0.6215(7) 0.0966(3) 0.49405(19) 0.0444(17) Uani 1 1 d . . . . .
H20 H 0.572367 0.054213 0.496876 0.053 Uiso 1 1 calc R U . . .
C46 C 0.9514(7) 0.0478(4) 0.7319(2) 0.0490(18) Uani 1 1 d . . . . .
H46 H 1.015928 0.017381 0.743747 0.059 Uiso 1 1 calc R U . . .
C50 C 0.9518(7) 0.1815(5) 0.5917(2) 0.057(2) Uani 1 1 d . . . . .
H50 H 0.986545 0.146016 0.575325 0.068 Uiso 1 1 calc R U . . .
C25 C 0.9411(6) 0.3079(4) 0.4996(2) 0.0462(17) Uani 1 1 d . . . . .
H25 H 0.993814 0.271766 0.512040 0.055 Uiso 1 1 calc R U . . .
C48 C 0.8505(6) 0.1623(3) 0.72447(18) 0.0384(15) Uani 1 1 d . . . . .
H48 H 0.847169 0.211470 0.732021 0.046 Uiso 1 1 calc R U . . .
C42 C 0.6556(7) -0.0251(4) 0.6417(2) 0.054(2) Uani 1 1 d . . . . .
H42 H 0.707269 -0.062777 0.652988 0.064 Uiso 1 1 calc R U . . .
C34 C 0.3877(7) 0.2468(3) 0.38766(19) 0.0412(16) Uani 1 1 d . . . . .
C45 C 0.8625(6) 0.0216(3) 0.7033(2) 0.0421(16) Uani 1 1 d . . . . .
H45 H 0.865498 -0.027322 0.695304 0.050 Uiso 1 1 calc R U . . .
C38 C 0.2778(6) 0.2659(3) 0.44438(19) 0.0366(14) Uani 1 1 d . . . . .
H38 H 0.277098 0.281997 0.470963 0.044 Uiso 1 1 calc R U . . .
C22 C 0.8180(7) 0.1591(4) 0.5021(2) 0.0450(17) Uani 1 1 d . . . . .
H22 H 0.906999 0.160104 0.509558 0.054 Uiso 1 1 calc R U . . .
C53 C 0.8481(6) 0.2819(4) 0.6396(2) 0.0446(17) Uani 1 1 d . . . . .
C33 C 0.5118(7) 0.2481(3) 0.37122(18) 0.0423(16) Uani 1 1 d . . . . .
C9 C 0.5188(6) 0.4413(3) 0.39208(17) 0.0345(14) Uani 1 1 d . . . . .
H9 H 0.575305 0.416850 0.375930 0.041 Uiso 1 1 calc R U . . .
C54 C 0.7881(7) 0.3288(3) 0.6678(2) 0.0434(17) Uani 1 1 d . . . . .
C23 C 0.7556(6) 0.2217(3) 0.48781(17) 0.0326(13) Uani 1 1 d . . . . .
C26 C 0.9882(7) 0.3771(4) 0.4958(3) 0.057(2) Uani 1 1 d . . . . .
H26 H 1.073654 0.388727 0.504548 0.068 Uiso 1 1 calc R U . . .
C55 C 0.8273(9) 0.3998(4) 0.6761(3) 0.068(3) Uani 1 1 d . . . . .
H55 H 0.896421 0.420476 0.663402 0.082 Uiso 1 1 calc R U . . .
C16 C 0.2956(8) 0.1893(4) 0.7561(2) 0.053(2) Uani 1 1 d . . . . .
H16 H 0.230479 0.190355 0.774251 0.064 Uiso 1 1 calc R U . . .
C21 C 0.7510(8) 0.0973(4) 0.5050(2) 0.0516(19) Uani 1 1 d . . . . .
H21 H 0.792608 0.054772 0.514615 0.062 Uiso 1 1 calc R U . . .
C18 C 0.4976(7) 0.1471(4) 0.73756(18) 0.0431(16) Uani 1 1 d . . . . .
H18 H 0.570825 0.117795 0.743142 0.052 Uiso 1 1 calc R U . . .
C47 C 0.9442(7) 0.1185(4) 0.7426(2) 0.0489(18) Uani 1 1 d . . . . .
H47 H 1.003196 0.137516 0.762448 0.059 Uiso 1 1 calc R U . . .
C40 C 0.4904(7) 0.0155(4) 0.5966(2) 0.0528(19) Uani 1 1 d . . . . .
H40 H 0.427437 0.006543 0.575713 0.063 Uiso 1 1 calc R U . . .
C35 C 0.2769(8) 0.2220(4) 0.3673(2) 0.057(2) Uani 1 1 d . . . . .
H35 H 0.278080 0.208137 0.340401 0.068 Uiso 1 1 calc R U . . .
C15 C 0.2840(7) 0.2286(4) 0.7219(2) 0.0444(16) Uani 1 1 d . . . . .
H15 H 0.209700 0.256750 0.715820 0.053 Uiso 1 1 calc R U . . .
C57 C 0.6629(11) 0.4081(5) 0.7214(3) 0.076(3) Uani 1 1 d . . . . .
H57 H 0.618605 0.434358 0.740191 0.091 Uiso 1 1 calc R U . . .
C17 C 0.4048(7) 0.1478(4) 0.7638(2) 0.0506(18) Uani 1 1 d . . . . .
H17 H 0.414782 0.119912 0.787273 0.061 Uiso 1 1 calc R U . . .
C30 C 0.7562(9) 0.2518(5) 0.3461(2) 0.068(3) Uani 1 1 d . . . . .
H30 H 0.840989 0.253665 0.337992 0.082 Uiso 1 1 calc R U . . .
C56 C 0.7638(12) 0.4385(4) 0.7030(3) 0.084(4) Uani 1 1 d . . . . .
H56 H 0.789099 0.486499 0.709090 0.101 Uiso 1 1 calc R U . . .
O8 O 0.2254(7) 0.0939(5) 0.5641(3) 0.128(3) Uani 1 1 d . . . . .
C41 C 0.5656(8) -0.0394(4) 0.6118(3) 0.068(3) Uani 1 1 d . . . . .
H41 H 0.555185 -0.086825 0.601628 0.082 Uiso 1 1 calc R U . . .
C27 C 0.9076(7) 0.4280(4) 0.4789(3) 0.056(2) Uani 1 1 d . . . . .
H27 H 0.937218 0.475827 0.476015 0.067 Uiso 1 1 calc R U . . .
C51 C 1.0177(8) 0.2446(6) 0.6011(3) 0.074(3) Uani 1 1 d . . . . .
H51 H 1.099424 0.252645 0.591492 0.089 Uiso 1 1 calc R U . . .
C36 C 0.1656(8) 0.2176(5) 0.3863(2) 0.063(2) Uani 1 1 d . . . . .
H36 H 0.089563 0.200085 0.372706 0.076 Uiso 1 1 calc R U . . .
C32 C 0.5396(11) 0.2213(5) 0.3341(2) 0.069(3) Uani 1 1 d . . . . .
H32 H 0.473043 0.201372 0.317109 0.083 Uiso 1 1 calc R U . . .
C58 C 0.6293(8) 0.3391(4) 0.7114(2) 0.054(2) Uani 1 1 d . . . . .
H58 H 0.560146 0.318174 0.724021 0.065 Uiso 1 1 calc R U . . .
C37 C 0.1658(7) 0.2391(4) 0.4257(2) 0.056(2) Uani 1 1 d . . . . .
H37 H 0.090387 0.235518 0.439540 0.067 Uiso 1 1 calc R U . . .
C52 C 0.9652(8) 0.2953(5) 0.6244(3) 0.065(2) Uani 1 1 d . . . . .
H52 H 1.008546 0.339391 0.630026 0.078 Uiso 1 1 calc R U . . .
O9 O 0.220(2) 0.1891(5) 0.5254(4) 0.285(12) Uani 1 1 d . . . . .
C31 C 0.6602(11) 0.2236(6) 0.3222(2) 0.078(3) Uani 1 1 d . . . . .
H31 H 0.677518 0.205342 0.296945 0.094 Uiso 1 1 calc R U . . .
O10 O 0.1038(9) 0.1048(13) 0.5115(3) 0.278(11) Uani 1 1 d . . . . .
C59 C -0.0376(11) 0.0556(6) 0.4301(4) 0.096(3) Uani 1 1 d . . . . .
H59A H -0.000847 0.084096 0.452760 0.116 Uiso 1 1 calc R U . . .
H59B H -0.086528 0.015429 0.440796 0.116 Uiso 1 1 calc R U . . .


_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 2.078(4) . ?
Os1 N2 2.087(4) . ?
Os1 N7 2.045(5) . ?
Os1 N8 2.032(5) . ?
Os1 N10 2.064(5) . ?
Os1 N9 2.043(5) . ?
Os2 N11 2.035(5) . ?
Os2 N13 2.051(5) . ?
Os2 N4 2.085(4) . ?
Os2 N12 2.049(5) . ?
Os2 N5 2.073(5) . ?
Os2 N14 2.055(5) . ?
Cl1 O4 1.441(5) . ?
Cl1 O5 1.429(5) . ?
Cl1 O6 1.421(6) . ?
Cl1 O3 1.425(5) . ?
Cl2 O7 1.386(7) . ?
Cl2 O8 1.394(7) . ?
Cl2 O9 1.276(9) . ?
Cl2 O10 1.325(12) . ?
Cl3 C59 1.722(11) . ?
Cl4 C59 1.707(11) . ?
O1 C1 1.220(6) . ?
O2 C4 1.234(7) . ?
N1 C7 1.379(7) . ?
N1 C2 1.370(7) . ?
N11 C39 1.353(7) . ?
N11 C43 1.356(7) . ?
N3 C7 1.331(7) . ?
N3 C3 1.370(7) . ?
N13 C49 1.346(8) . ?
N13 C53 1.360(8) . ?
N2 C8 1.370(7) . ?
N2 C9 1.350(7) . ?
N7 C19 1.339(8) . ?
N7 C23 1.360(8) . ?
N4 C13 1.380(7) . ?
N4 C6 1.374(7) . ?
N12 C44 1.361(7) . ?
N12 C48 1.337(8) . ?
N5 C14 1.367(8) . ?
N5 C18 1.363(8) . ?
N8 C24 1.384(7) . ?
N8 C28 1.338(8) . ?
N6 C5 1.363(7) . ?
N6 C13 1.339(8) . ?
N10 C34 1.367(8) . ?
N10 C38 1.353(8) . ?
C7 C8 1.436(8) . ?
N9 C29 1.349(9) . ?
N9 C33 1.372(8) . ?
C12 H12 0.9500 . ?
C12 C11 1.373(9) . ?
C12 C8 1.391(8) . ?
C2 C3 1.398(7) . ?
C2 C1 1.483(7) . ?
C11 H11 0.9500 . ?
C11 C10 1.399(9) . ?
C3 C4 1.458(8) . ?
C1 C6 1.462(8) . ?
N14 C54 1.360(9) . ?
N14 C58 1.352(9) . ?
C39 H39 0.9500 . ?
C39 C40 1.372(9) . ?
C19 H19 0.9500 . ?
C19 C20 1.381(9) . ?
C5 C4 1.462(8) . ?
C5 C6 1.409(8) . ?
C43 C44 1.472(8) . ?
C43 C42 1.390(9) . ?
C13 C14 1.448(8) . ?
C44 C45 1.380(8) . ?
C29 H29 0.9500 . ?
C29 C30 1.393(10) . ?
C24 C25 1.395(9) . ?
C24 C23 1.448(9) . ?
C10 H10 0.9500 . ?
C10 C9 1.377(8) . ?
C14 C15 1.391(9) . ?
C28 H28 0.9500 . ?
C28 C27 1.370(9) . ?
C49 H49 0.9500 . ?
C49 C50 1.390(9) . ?
C20 H20 0.9500 . ?
C20 C21 1.384(10) . ?
C46 H46 0.9500 . ?
C46 C45 1.386(9) . ?
C46 C47 1.367(10) . ?
C50 H50 0.9500 . ?
C50 C51 1.388(13) . ?
C25 H25 0.9500 . ?
C25 C26 1.387(10) . ?
C48 H48 0.9500 . ?
C48 C47 1.388(9) . ?
C42 H42 0.9500 . ?
C42 C41 1.364(10) . ?
C34 C33 1.451(10) . ?
C34 C35 1.388(10) . ?
C45 H45 0.9500 . ?
C38 H38 0.9500 . ?
C38 C37 1.388(9) . ?
C22 H22 0.9500 . ?
C22 C23 1.405(8) . ?
C22 C21 1.354(10) . ?
C53 C54 1.466(11) . ?
C53 C52 1.388(11) . ?
C33 C32 1.402(10) . ?
C9 H9 0.9500 . ?
C54 C55 1.405(10) . ?
C26 H26 0.9500 . ?
C26 C27 1.368(10) . ?
C55 H55 0.9500 . ?
C55 C56 1.370(14) . ?
C16 H16 0.9500 . ?
C16 C15 1.369(10) . ?
C16 C17 1.391(10) . ?
C21 H21 0.9500 . ?
C18 H18 0.9500 . ?
C18 C17 1.362(10) . ?
C47 H47 0.9500 . ?
C40 H40 0.9500 . ?
C40 C41 1.368(10) . ?
C35 H35 0.9500 . ?
C35 C36 1.372(12) . ?
C15 H15 0.9500 . ?
C57 H57 0.9500 . ?
C57 C56 1.384(15) . ?
C57 C58 1.368(11) . ?
C17 H17 0.9500 . ?
C30 H30 0.9500 . ?
C30 C31 1.355(13) . ?
C56 H56 0.9500 . ?
C41 H41 0.9500 . ?
C27 H27 0.9500 . ?
C51 H51 0.9500 . ?
C51 C52 1.368(13) . ?
C36 H36 0.9500 . ?
C36 C37 1.396(11) . ?
C32 H32 0.9500 . ?
C32 C31 1.354(14) . ?
C58 H58 0.9500 . ?
C37 H37 0.9500 . ?
C52 H52 0.9500 . ?
C31 H31 0.9500 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Os1 N2 78.34(17) . . ?
N7 Os1 N1 99.15(17) . . ?
N7 Os1 N2 175.70(18) . . ?
N7 Os1 N10 97.01(19) . . ?
N8 Os1 N1 93.64(17) . . ?
N8 Os1 N2 97.93(18) . . ?
N8 Os1 N7 78.67(19) . . ?
N8 Os1 N10 172.68(19) . . ?
N8 Os1 N9 95.5(2) . . ?
N10 Os1 N1 92.88(18) . . ?
N10 Os1 N2 86.64(18) . . ?
N9 Os1 N1 168.67(18) . . ?
N9 Os1 N2 93.79(18) . . ?
N9 Os1 N7 89.17(18) . . ?
N9 Os1 N10 78.4(2) . . ?
N11 Os2 N13 95.37(19) . . ?
N11 Os2 N4 97.44(18) . . ?
N11 Os2 N12 78.86(18) . . ?
N11 Os2 N5 91.62(19) . . ?
N11 Os2 N14 173.4(2) . . ?
N13 Os2 N4 103.48(17) . . ?
N13 Os2 N5 172.6(2) . . ?
N13 Os2 N14 78.2(2) . . ?
N12 Os2 N13 83.43(18) . . ?
N12 Os2 N4 172.52(18) . . ?
N12 Os2 N5 95.51(19) . . ?
N12 Os2 N14 98.88(19) . . ?
N5 Os2 N4 78.00(18) . . ?
N14 Os2 N4 85.49(19) . . ?
N14 Os2 N5 94.8(2) . . ?
O5 Cl1 O4 108.4(3) . . ?
O6 Cl1 O4 109.8(4) . . ?
O6 Cl1 O5 110.1(4) . . ?
O6 Cl1 O3 112.0(4) . . ?
O3 Cl1 O4 107.2(3) . . ?
O3 Cl1 O5 109.3(3) . . ?
O7 Cl2 O8 115.4(5) . . ?
O9 Cl2 O7 116.9(7) . . ?
O9 Cl2 O8 111.1(8) . . ?
O9 Cl2 O10 101.8(13) . . ?
O10 Cl2 O7 106.4(7) . . ?
O10 Cl2 O8 103.2(8) . . ?
C7 N1 Os1 112.2(3) . . ?
C2 N1 Os1 141.9(3) . . ?
C2 N1 C7 103.4(4) . . ?
C39 N11 Os2 125.6(4) . . ?
C39 N11 C43 117.9(5) . . ?
C43 N11 Os2 116.5(4) . . ?
C7 N3 C3 103.2(4) . . ?
C49 N13 Os2 123.9(4) . . ?
C49 N13 C53 118.3(6) . . ?
C53 N13 Os2 116.3(5) . . ?
C8 N2 Os1 115.2(3) . . ?
C9 N2 Os1 127.0(4) . . ?
C9 N2 C8 117.7(5) . . ?
C19 N7 Os1 125.8(4) . . ?
C19 N7 C23 118.4(5) . . ?
C23 N7 Os1 115.8(4) . . ?
C13 N4 Os2 112.8(4) . . ?
C6 N4 Os2 141.8(4) . . ?
C6 N4 C13 103.9(4) . . ?
C44 N12 Os2 115.8(4) . . ?
C48 N12 Os2 125.7(4) . . ?
C48 N12 C44 118.3(5) . . ?
C14 N5 Os2 116.5(4) . . ?
C18 N5 Os2 126.2(4) . . ?
C18 N5 C14 117.0(5) . . ?
C24 N8 Os1 116.2(4) . . ?
C28 N8 Os1 125.7(4) . . ?
C28 N8 C24 118.1(5) . . ?
C13 N6 C5 102.7(5) . . ?
C34 N10 Os1 115.7(4) . . ?
C38 N10 Os1 125.9(4) . . ?
C38 N10 C34 118.3(5) . . ?
N1 C7 C8 117.7(5) . . ?
N3 C7 N1 115.3(5) . . ?
N3 C7 C8 126.9(5) . . ?
C29 N9 Os1 125.4(5) . . ?
C29 N9 C33 118.5(6) . . ?
C33 N9 Os1 116.2(4) . . ?
C11 C12 H12 120.2 . . ?
C11 C12 C8 119.6(6) . . ?
C8 C12 H12 120.2 . . ?
N1 C2 C3 107.8(5) . . ?
N1 C2 C1 128.2(5) . . ?
C3 C2 C1 123.2(5) . . ?
C12 C11 H11 120.6 . . ?
C12 C11 C10 118.9(5) . . ?
C10 C11 H11 120.6 . . ?
N2 C8 C7 113.5(5) . . ?
N2 C8 C12 121.8(5) . . ?
C12 C8 C7 124.5(5) . . ?
N3 C3 C2 110.2(5) . . ?
N3 C3 C4 125.1(5) . . ?
C2 C3 C4 124.6(5) . . ?
O1 C1 C2 124.4(5) . . ?
O1 C1 C6 124.8(5) . . ?
C6 C1 C2 110.8(4) . . ?
C54 N14 Os2 116.3(4) . . ?
C58 N14 Os2 126.6(5) . . ?
C58 N14 C54 116.9(6) . . ?
N11 C39 H39 118.9 . . ?
N11 C39 C40 122.3(6) . . ?
C40 C39 H39 118.9 . . ?
N7 C19 H19 118.6 . . ?
N7 C19 C20 122.7(6) . . ?
C20 C19 H19 118.6 . . ?
N6 C5 C4 125.9(5) . . ?
N6 C5 C6 111.2(5) . . ?
C6 C5 C4 122.9(5) . . ?
N11 C43 C44 114.4(5) . . ?
N11 C43 C42 121.2(6) . . ?
C42 C43 C44 124.4(6) . . ?
N4 C13 C14 117.2(5) . . ?
N6 C13 N4 115.4(5) . . ?
N6 C13 C14 127.3(6) . . ?
O2 C4 C3 124.4(5) . . ?
O2 C4 C5 123.6(5) . . ?
C3 C4 C5 112.0(5) . . ?
N4 C6 C1 128.0(5) . . ?
N4 C6 C5 106.7(5) . . ?
C5 C6 C1 125.2(5) . . ?
N12 C44 C43 114.3(5) . . ?
N12 C44 C45 121.6(6) . . ?
C45 C44 C43 124.0(6) . . ?
N9 C29 H29 118.7 . . ?
N9 C29 C30 122.7(8) . . ?
C30 C29 H29 118.7 . . ?
N8 C24 C25 120.3(6) . . ?
N8 C24 C23 113.7(5) . . ?
C25 C24 C23 125.9(6) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 C11 119.1(6) . . ?
C9 C10 H10 120.4 . . ?
N5 C14 C13 113.0(5) . . ?
N5 C14 C15 122.1(6) . . ?
C15 C14 C13 124.9(6) . . ?
N8 C28 H28 118.7 . . ?
N8 C28 C27 122.6(6) . . ?
C27 C28 H28 118.7 . . ?
N13 C49 H49 118.5 . . ?
N13 C49 C50 123.0(7) . . ?
C50 C49 H49 118.5 . . ?
C19 C20 H20 120.6 . . ?
C19 C20 C21 118.7(6) . . ?
C21 C20 H20 120.6 . . ?
C45 C46 H46 120.7 . . ?
C47 C46 H46 120.7 . . ?
C47 C46 C45 118.5(6) . . ?
C49 C50 H50 121.2 . . ?
C51 C50 C49 117.6(8) . . ?
C51 C50 H50 121.2 . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.3(6) . . ?
C26 C25 H25 119.9 . . ?
N12 C48 H48 119.0 . . ?
N12 C48 C47 122.1(6) . . ?
C47 C48 H48 119.0 . . ?
C43 C42 H42 120.0 . . ?
C41 C42 C43 119.9(6) . . ?
C41 C42 H42 120.0 . . ?
N10 C34 C33 114.5(6) . . ?
N10 C34 C35 121.5(7) . . ?
C35 C34 C33 123.9(7) . . ?
C44 C45 C46 119.6(6) . . ?
C44 C45 H45 120.2 . . ?
C46 C45 H45 120.2 . . ?
N10 C38 H38 118.9 . . ?
N10 C38 C37 122.1(6) . . ?
C37 C38 H38 118.9 . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C21 C22 C23 119.7(7) . . ?
N13 C53 C54 114.1(6) . . ?
N13 C53 C52 121.4(8) . . ?
C52 C53 C54 124.5(7) . . ?
N9 C33 C34 114.8(5) . . ?
N9 C33 C32 119.3(7) . . ?
C32 C33 C34 125.9(7) . . ?
N2 C9 C10 122.9(6) . . ?
N2 C9 H9 118.6 . . ?
C10 C9 H9 118.6 . . ?
N14 C54 C53 114.3(5) . . ?
N14 C54 C55 121.8(8) . . ?
C55 C54 C53 123.9(8) . . ?
N7 C23 C24 115.2(5) . . ?
N7 C23 C22 120.6(6) . . ?
C22 C23 C24 124.2(6) . . ?
C25 C26 H26 121.1 . . ?
C27 C26 C25 117.9(6) . . ?
C27 C26 H26 121.1 . . ?
C54 C55 H55 120.7 . . ?
C56 C55 C54 118.6(10) . . ?
C56 C55 H55 120.7 . . ?
C15 C16 H16 120.7 . . ?
C15 C16 C17 118.6(6) . . ?
C17 C16 H16 120.7 . . ?
C20 C21 H21 120.2 . . ?
C22 C21 C20 119.6(6) . . ?
C22 C21 H21 120.2 . . ?
N5 C18 H18 118.6 . . ?
C17 C18 N5 122.7(6) . . ?
C17 C18 H18 118.6 . . ?
C46 C47 C48 119.8(6) . . ?
C46 C47 H47 120.1 . . ?
C48 C47 H47 120.1 . . ?
C39 C40 H40 120.1 . . ?
C41 C40 C39 119.7(6) . . ?
C41 C40 H40 120.1 . . ?
C34 C35 H35 120.1 . . ?
C36 C35 C34 119.8(7) . . ?
C36 C35 H35 120.1 . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.6(6) . . ?
C16 C15 H15 120.2 . . ?
C56 C57 H57 121.2 . . ?
C58 C57 H57 121.2 . . ?
C58 C57 C56 117.7(9) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0(6) . . ?
C18 C17 H17 120.0 . . ?
C29 C30 H30 120.8 . . ?
C31 C30 C29 118.5(8) . . ?
C31 C30 H30 120.8 . . ?
C55 C56 C57 120.4(8) . . ?
C55 C56 H56 119.8 . . ?
C57 C56 H56 119.8 . . ?
C42 C41 C40 119.0(7) . . ?
C42 C41 H41 120.5 . . ?
C40 C41 H41 120.5 . . ?
C28 C27 H27 119.6 . . ?
C26 C27 C28 120.8(7) . . ?
C26 C27 H27 119.6 . . ?
C50 C51 H51 119.9 . . ?
C52 C51 C50 120.2(7) . . ?
C52 C51 H51 119.9 . . ?
C35 C36 H36 120.5 . . ?
C35 C36 C37 119.0(7) . . ?
C37 C36 H36 120.5 . . ?
C33 C32 H32 119.6 . . ?
C31 C32 C33 120.9(9) . . ?
C31 C32 H32 119.6 . . ?
N14 C58 C57 124.5(9) . . ?
N14 C58 H58 117.7 . . ?
C57 C58 H58 117.7 . . ?
C38 C37 C36 119.1(8) . . ?
C38 C37 H37 120.5 . . ?
C36 C37 H37 120.5 . . ?
C53 C52 H52 120.3 . . ?
C51 C52 C53 119.5(8) . . ?
C51 C52 H52 120.3 . . ?
C30 C31 H31 119.9 . . ?
C32 C31 C30 120.2(8) . . ?
C32 C31 H31 119.9 . . ?
Cl3 C59 H59A 108.6 . . ?
Cl3 C59 H59B 108.6 . . ?
Cl4 C59 Cl3 114.6(7) . . ?
Cl4 C59 H59A 108.6 . . ?
Cl4 C59 H59B 108.6 . . ?
H59A C59 H59B 107.6 . . ?

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
Os1 N1 C7 N3 163.2(4) . . . . ?
Os1 N1 C7 C8 -17.3(6) . . . . ?
Os1 N1 C2 C3 -156.2(4) . . . . ?
Os1 N1 C2 C1 33.5(9) . . . . ?
Os1 N2 C8 C7 6.4(6) . . . . ?
Os1 N2 C8 C12 -177.3(4) . . . . ?
Os1 N2 C9 C10 177.5(4) . . . . ?
Os1 N7 C19 C20 175.6(5) . . . . ?
Os1 N7 C23 C24 6.2(6) . . . . ?
Os1 N7 C23 C22 -173.4(5) . . . . ?
Os1 N8 C24 C25 -179.8(5) . . . . ?
Os1 N8 C24 C23 -3.2(7) . . . . ?
Os1 N8 C28 C27 -178.1(6) . . . . ?
Os1 N10 C34 C33 7.0(7) . . . . ?
Os1 N10 C34 C35 -175.1(5) . . . . ?
Os1 N10 C38 C37 177.1(5) . . . . ?
Os1 N9 C29 C30 179.7(6) . . . . ?
Os1 N9 C33 C34 -1.9(7) . . . . ?
Os1 N9 C33 C32 -179.4(5) . . . . ?
Os2 N11 C39 C40 177.7(5) . . . . ?
Os2 N11 C43 C44 0.1(7) . . . . ?
Os2 N11 C43 C42 -179.6(6) . . . . ?
Os2 N13 C49 C50 -164.1(5) . . . . ?
Os2 N13 C53 C54 -9.6(6) . . . . ?
Os2 N13 C53 C52 167.2(5) . . . . ?
Os2 N4 C13 N6 167.1(4) . . . . ?
Os2 N4 C13 C14 -15.4(7) . . . . ?
Os2 N4 C6 C1 22.7(10) . . . . ?
Os2 N4 C6 C5 -160.8(5) . . . . ?
Os2 N12 C44 C43 -3.9(7) . . . . ?
Os2 N12 C44 C45 173.9(5) . . . . ?
Os2 N12 C48 C47 -174.7(5) . . . . ?
Os2 N5 C14 C13 6.4(7) . . . . ?
Os2 N5 C14 C15 -174.4(5) . . . . ?
Os2 N5 C18 C17 173.1(6) . . . . ?
Os2 N14 C54 C53 -5.1(7) . . . . ?
Os2 N14 C54 C55 173.5(5) . . . . ?
Os2 N14 C58 C57 -173.7(6) . . . . ?
O1 C1 C6 N4 -3.1(9) . . . . ?
O1 C1 C6 C5 -179.0(6) . . . . ?
N1 C7 C8 N2 7.4(7) . . . . ?
N1 C7 C8 C12 -168.8(5) . . . . ?
N1 C2 C3 N3 -1.8(6) . . . . ?
N1 C2 C3 C4 176.4(5) . . . . ?
N1 C2 C1 O1 -1.8(9) . . . . ?
N1 C2 C1 C6 177.5(5) . . . . ?
N11 C39 C40 C41 0.6(12) . . . . ?
N11 C43 C44 N12 2.5(8) . . . . ?
N11 C43 C44 C45 -175.3(6) . . . . ?
N11 C43 C42 C41 2.7(12) . . . . ?
N3 C7 C8 N2 -173.1(5) . . . . ?
N3 C7 C8 C12 10.7(9) . . . . ?
N3 C3 C4 O2 3.3(9) . . . . ?
N3 C3 C4 C5 -176.8(5) . . . . ?
N13 C49 C50 C51 -1.5(11) . . . . ?
N13 C53 C54 N14 9.5(8) . . . . ?
N13 C53 C54 C55 -169.1(6) . . . . ?
N13 C53 C52 C51 -2.4(11) . . . . ?
N7 C19 C20 C21 -1.0(10) . . . . ?
N4 C13 C14 N5 6.2(8) . . . . ?
N4 C13 C14 C15 -173.0(6) . . . . ?
N12 C44 C45 C46 1.7(10) . . . . ?
N12 C48 C47 C46 0.6(11) . . . . ?
N5 C14 C15 C16 0.6(11) . . . . ?
N5 C18 C17 C16 0.9(12) . . . . ?
N8 C24 C25 C26 -3.1(11) . . . . ?
N8 C24 C23 N7 -2.0(8) . . . . ?
N8 C24 C23 C22 177.6(6) . . . . ?
N8 C28 C27 C26 -0.6(12) . . . . ?
N6 C5 C4 O2 2.3(9) . . . . ?
N6 C5 C4 C3 -177.6(5) . . . . ?
N6 C5 C6 N4 -3.1(6) . . . . ?
N6 C5 C6 C1 173.5(5) . . . . ?
N6 C13 C14 N5 -176.6(6) . . . . ?
N6 C13 C14 C15 4.2(11) . . . . ?
N10 C34 C33 N9 -3.4(8) . . . . ?
N10 C34 C33 C32 173.9(7) . . . . ?
N10 C34 C35 C36 -2.7(11) . . . . ?
N10 C38 C37 C36 -2.0(11) . . . . ?
C7 N1 C2 C3 2.7(5) . . . . ?
C7 N1 C2 C1 -167.6(5) . . . . ?
C7 N3 C3 C2 0.0(6) . . . . ?
C7 N3 C3 C4 -178.2(5) . . . . ?
N9 C29 C30 C31 0.4(13) . . . . ?
N9 C33 C32 C31 -0.9(12) . . . . ?
C12 C11 C10 C9 0.7(9) . . . . ?
C2 N1 C7 N3 -3.0(6) . . . . ?
C2 N1 C7 C8 176.6(4) . . . . ?
C2 C3 C4 O2 -174.7(5) . . . . ?
C2 C3 C4 C5 5.2(8) . . . . ?
C2 C1 C6 N4 177.7(5) . . . . ?
C2 C1 C6 C5 1.8(8) . . . . ?
C11 C12 C8 N2 -0.3(8) . . . . ?
C11 C12 C8 C7 175.6(5) . . . . ?
C11 C10 C9 N2 -0.7(9) . . . . ?
C8 N2 C9 C10 0.2(8) . . . . ?
C8 C12 C11 C10 -0.2(8) . . . . ?
C3 N3 C7 N1 1.9(6) . . . . ?
C3 N3 C7 C8 -177.6(5) . . . . ?
C3 C2 C1 O1 -170.7(5) . . . . ?
C3 C2 C1 C6 8.5(7) . . . . ?
C1 C2 C3 N3 169.1(5) . . . . ?
C1 C2 C3 C4 -12.7(8) . . . . ?
N14 C54 C55 C56 1.5(10) . . . . ?
C39 N11 C43 C44 177.4(5) . . . . ?
C39 N11 C43 C42 -2.2(9) . . . . ?
C39 C40 C41 C42 -0.2(14) . . . . ?
C19 N7 C23 C24 -175.4(5) . . . . ?
C19 N7 C23 C22 5.0(8) . . . . ?
C19 C20 C21 C22 2.3(11) . . . . ?
C5 N6 C13 N4 0.3(7) . . . . ?
C5 N6 C13 C14 -177.0(6) . . . . ?
C43 N11 C39 C40 0.6(10) . . . . ?
C43 C44 C45 C46 179.4(6) . . . . ?
C43 C42 C41 C40 -1.4(14) . . . . ?
C13 N4 C6 C1 -173.5(5) . . . . ?
C13 N4 C6 C5 3.0(6) . . . . ?
C13 N6 C5 C4 -175.9(6) . . . . ?
C13 N6 C5 C6 1.7(6) . . . . ?
C13 C14 C15 C16 179.7(7) . . . . ?
C4 C5 C6 N4 174.6(5) . . . . ?
C4 C5 C6 C1 -8.8(9) . . . . ?
C6 N4 C13 N6 -2.1(7) . . . . ?
C6 N4 C13 C14 175.4(5) . . . . ?
C6 C5 C4 O2 -175.0(5) . . . . ?
C6 C5 C4 C3 5.1(8) . . . . ?
C44 N12 C48 C47 1.0(10) . . . . ?
C44 C43 C42 C41 -177.0(8) . . . . ?
C29 N9 C33 C34 178.9(6) . . . . ?
C29 N9 C33 C32 1.4(9) . . . . ?
C29 C30 C31 C32 0.1(14) . . . . ?
C24 N8 C28 C27 -0.4(10) . . . . ?
C24 C25 C26 C27 2.2(12) . . . . ?
C14 N5 C18 C17 -1.3(10) . . . . ?
C28 N8 C24 C25 2.2(9) . . . . ?
C28 N8 C24 C23 178.8(5) . . . . ?
C49 N13 C53 C54 -176.4(5) . . . . ?
C49 N13 C53 C52 0.3(9) . . . . ?
C49 C50 C51 C52 -0.7(12) . . . . ?
C50 C51 C52 C53 2.6(13) . . . . ?
C25 C24 C23 N7 174.4(6) . . . . ?
C25 C24 C23 C22 -6.0(11) . . . . ?
C25 C26 C27 C28 -0.4(13) . . . . ?
C48 N12 C44 C43 -180.0(6) . . . . ?
C48 N12 C44 C45 -2.1(9) . . . . ?
C42 C43 C44 N12 -177.8(7) . . . . ?
C42 C43 C44 C45 4.4(11) . . . . ?
C34 N10 C38 C37 0.2(9) . . . . ?
C34 C33 C32 C31 -178.1(8) . . . . ?
C34 C35 C36 C37 0.8(12) . . . . ?
C45 C46 C47 C48 -1.1(12) . . . . ?
C38 N10 C34 C33 -175.7(5) . . . . ?
C38 N10 C34 C35 2.2(9) . . . . ?
C53 N13 C49 C50 1.6(9) . . . . ?
C53 C54 C55 C56 180.0(6) . . . . ?
C33 N9 C29 C30 -1.2(10) . . . . ?
C33 C34 C35 C36 175.0(7) . . . . ?
C33 C32 C31 C30 0.1(15) . . . . ?
C9 N2 C8 C7 -176.0(5) . . . . ?
C9 N2 C8 C12 0.3(8) . . . . ?
C54 N14 C58 C57 1.4(10) . . . . ?
C54 C53 C52 C51 174.0(7) . . . . ?
C54 C55 C56 C57 -0.2(11) . . . . ?
C23 N7 C19 C20 -2.7(9) . . . . ?
C23 C24 C25 C26 -179.3(7) . . . . ?
C23 C22 C21 C20 -0.1(11) . . . . ?
C21 C22 C23 N7 -3.7(10) . . . . ?
C21 C22 C23 C24 176.7(6) . . . . ?
C18 N5 C14 C13 -178.6(6) . . . . ?
C18 N5 C14 C15 0.6(10) . . . . ?
C47 C46 C45 C44 -0.1(11) . . . . ?
C35 C34 C33 N9 178.8(6) . . . . ?
C35 C34 C33 C32 -3.9(11) . . . . ?
C35 C36 C37 C38 1.4(12) . . . . ?
C15 C16 C17 C18 0.3(12) . . . . ?
C17 C16 C15 C14 -1.0(12) . . . . ?
C56 C57 C58 N14 -0.1(12) . . . . ?
C58 N14 C54 C53 179.3(5) . . . . ?
C58 N14 C54 C55 -2.1(9) . . . . ?
C58 C57 C56 C55 -0.5(12) . . . . ?
C52 C53 C54 N14 -167.2(6) . . . . ?
C52 C53 C54 C55 14.3(10) . . . . ?

loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.297 -0.029 0.213 313.7 141.1 ?
2 0.703 0.029 0.787 313.7 138.2 ?
3 -0.297 0.471 0.287 313.7 138.9 ?
4 0.297 0.529 0.713 313.7 140.4 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.282
_oxdiff_exptl_absorpt_empirical_full_min 0.621
