# 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_exp_1146_int3
_database_code_depnum_ccdc_archive 'CCDC 2115712'
loop_
_audit_author_name
_audit_author_address
'Alexey Kuzmin'
;Institute of Solid State Physics Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2021-10-14 deposited with the CCDC.	2021-12-29 downloaded from the CCDC.
;
_vrf_PLAT234_exp_1146_int3       
;
PROBLEM: Large Hirshfeld Difference Cr31     --C311     .       0.19 Ang.  
RESPONSE: This CrCp*2 molecule is highly disordered.
;
_vrf_PLAT973_exp_1146_int3       
;
PROBLEM: Check Calcd Positive Resid. Density on      Ir21       4.94 eA-3  
RESPONSE: The relatively high satellite peaks and holes near the heavy iridium
and tin atoms may be caused the truncation of Fourier series.
;
_vrf_PLAT971_exp_1146_int3       
;
PROBLEM: Check Calcd Resid. Dens.  1.51A   From Ir24            4.96 eA-3  
RESPONSE: The relatively high satellite peaks and holes near the heavy iridium
and tin atoms may be caused the truncation of Fourier series.
;
_audit_creation_date             2021-10-10
_chemical_oxdiff_formula         'Ir3 Cr1 C36 H60 O16'
_diffrn_orient_matrix_UB_11      0.0010140000
_diffrn_orient_matrix_UB_12      0.0338122000
_diffrn_orient_matrix_UB_13      -0.0333758000
_diffrn_orient_matrix_UB_21      0.0096333000
_diffrn_orient_matrix_UB_22      0.0301931000
_diffrn_orient_matrix_UB_23      0.0359011000
_diffrn_orient_matrix_UB_31      0.0282769000
_diffrn_orient_matrix_UB_32      -0.0114773000
_diffrn_orient_matrix_UB_33      -0.0041675000
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_audit_creation_method           
;
FinalCif V89 by Daniel Kratzert, Freiburg 2021,
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C53 H31 Cr0.50 Ir4 N8 O11 Sn'
_chemical_formula_moiety         'C43 H16 Ir4 N8 O11 Sn, C10 H15 Cr0.5'
_chemical_formula_weight         1869.35
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_chemical_melting_point          ?
_chemical_absolute_configuration ?
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.723(11)
 0.277(11)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C101) \\sim Ueq, Uanis(C102) \\sim Ueq, Uanis(C103) \\sim Ueq,
Uanis(C104) \\sim Ueq, Uanis(C105) \\sim Ueq, Uanis(C106) \\sim Ueq,
Uanis(C107) \\sim Ueq, Uanis(C108) \\sim Ueq, Uanis(C109) \\sim Ueq,
Uanis(C110) \\sim Ueq, Uanis(C111) \\sim Ueq, Uanis(C112) \\sim Ueq,
Uanis(C113) \\sim Ueq, Uanis(C114) \\sim Ueq, Uanis(C115) \\sim Ueq,
Uanis(C116) \\sim Ueq, Uanis(C117) \\sim Ueq, Uanis(C118) \\sim Ueq,
Uanis(C119) \\sim Ueq, Uanis(C120) \\sim Ueq, Uanis(C121) \\sim Ueq,
Uanis(C122) \\sim Ueq, Uanis(C123) \\sim Ueq, Uanis(C124) \\sim Ueq,
Uanis(C125) \\sim Ueq, Uanis(C126) \\sim Ueq, Uanis(C127) \\sim Ueq,
Uanis(C128) \\sim Ueq, Uanis(C129) \\sim Ueq, Uanis(C130) \\sim Ueq,
Uanis(C131) \\sim Ueq, Uanis(C132) \\sim Ueq, Uanis(C201) \\sim Ueq,
Uanis(C202) \\sim Ueq, Uanis(C203) \\sim Ueq, Uanis(C204) \\sim Ueq,
Uanis(C205) \\sim Ueq, Uanis(C206) \\sim Ueq, Uanis(C207) \\sim Ueq,
Uanis(C208) \\sim Ueq, Uanis(C209) \\sim Ueq, Uanis(C210) \\sim Ueq,
Uanis(C211) \\sim Ueq, Uanis(C311) \\sim Ueq, Uanis(C312) \\sim Ueq,
Uanis(C313) \\sim Ueq, Uanis(C314) \\sim Ueq, Uanis(C315) \\sim Ueq,
Uanis(C316) \\sim Ueq, Uanis(C317) \\sim Ueq, Uanis(C318) \\sim Ueq,
Uanis(C319) \\sim Ueq, Uanis(C320) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(N101) \\sim Ueq, Uanis(N102) \\sim Ueq, Uanis(N103) \\sim Ueq,
Uanis(N104) \\sim Ueq, Uanis(N105) \\sim Ueq, Uanis(N106) \\sim Ueq,
Uanis(N107) \\sim Ueq, Uanis(N108) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
4.a Aromatic/amide H refined with riding coordinates:
 C103(H103), C104(H104), C105(H105), C106(H106), C111(H111), C112(H112),
 C113(H113), C114(H114), C119(H119), C120(H120), C121(H121), C122(H122),
 C127(H127), C128(H128), C129(H129), C130(H130)
4.b Idealised Me refined as rotating group:
 C316(H31A,H31B,H31C), C317(H31D,H31E,H31F), C318(H31G,H31H,H31I), C319(H31J,
 H31K,H31L), C320(H32A,H32B,H32C)
;
_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 2.736
_oxdiff_exptl_absorpt_empirical_full_min 0.722
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   23.9498(5)
_cell_length_b                   15.1713(2)
_cell_length_c                   14.5364(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.584(2)
_cell_angle_gamma                90
_cell_volume                     5235.6(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    129.9(6)
_cell_measurement_reflns_used    11988
_cell_measurement_theta_min      2.1830
_cell_measurement_theta_max      32.6670
_exptl_crystal_description       block
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.372
_exptl_crystal_F_000             3452
_exptl_crystal_size_max          0.304
_exptl_crystal_size_mid          0.171
_exptl_crystal_size_min          0.056
_exptl_absorpt_coefficient_mu    10.768
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.36232
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.118a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      129.9(6)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_radiation_probe          x-ray
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_detector_area_resol_mean 5.2283
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support ?
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -53.00  49.00   1.00   80.00    --   20.30 -57.00 -30.00  102
  2  ω     -2.00  90.00   1.00   80.00    --   20.30  57.00 120.00   92
  3  ω    -70.00   6.00   1.00   80.00    --  -20.45 -57.00-150.00   76
  4  ω    -39.00  49.00   1.00   80.00    --  -20.45  19.00-120.00   88
  5  ω    -17.00  17.00   1.00   80.00    --  -20.45 -99.00 120.00   34
;
_diffrn_reflns_number            31472
_diffrn_reflns_av_unetI/netI     0.0945
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_theta_min         1.716
_diffrn_reflns_theta_max         32.907
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.913
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.862
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             16896
_reflns_number_gt                14494
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.828
_reflns_Friedel_fraction_max     0.807
_reflns_Friedel_fraction_full    0.990
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_computing_data_collection       'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0494P)²+22.8678P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         16896
_refine_ls_number_parameters     705
_refine_ls_number_restraints     367
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0565
_refine_ls_wR_factor_ref         0.1376
_refine_ls_wR_factor_gt          0.1220
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         5.304
_refine_diff_density_min         -2.909
_refine_diff_density_rms         0.323
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_Flack   0.277(11)
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.723(11)
2 0.277(11)

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'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 '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'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0279
0 0 1 0.0279
1 -1 0 0.1042
-1 -1 0 0.0887
0 1 0 0.0751
1 0 0 0.1400
-1 0 0 0.1400
1 1 0 0.0825

loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0099 0.0015 -1.0002 0.0334 -0.0358 0.0044
-0.0099 -0.0015 1.0002 -0.0334 0.0358 -0.0044
0.9976 -0.9987 0.0040 -0.0329 -0.0204 0.0397
-1.0000 -0.9990 -0.0048 -0.0346 -0.0400 -0.0168
0.0012 0.9988 0.0004 0.0338 0.0302 -0.0114
0.9988 0.0001 0.0044 0.0009 0.0098 0.0282
-0.9988 -0.0001 -0.0044 -0.0009 -0.0098 -0.0282
1.0000 0.9990 0.0048 0.0346 0.0400 0.0168

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
Ir21 Ir 0.59120(2) 0.40585(3) 0.70053(4) 0.01633(11) Uani 1 1 d . . . . .
Ir22 Ir 0.70486(2) 0.44258(4) 0.73126(5) 0.02104(13) Uani 1 1 d . . . . .
Ir23 Ir 0.67016(3) 0.27347(4) 0.69142(5) 0.02181(14) Uani 1 1 d . . . . .
Ir24 Ir 0.65460(2) 0.39952(4) 0.55900(4) 0.02290(13) Uani 1 1 d . . . . .
Sn2 Sn 0.54894(4) 0.39753(7) 0.85483(7) 0.01686(19) Uani 1 1 d . . . . .
O201 O 0.4841(5) 0.4855(8) 0.6045(9) 0.029(3) Uani 1 1 d . . . . .
O202 O 0.5425(5) 0.2191(8) 0.6688(11) 0.034(3) Uani 1 1 d . . . . .
O203 O 0.6224(5) 0.5972(7) 0.7518(10) 0.028(3) Uani 1 1 d . . . . .
O204 O 0.7596(5) 0.4656(8) 0.9312(10) 0.031(3) Uani 1 1 d . . . . .
O205 O 0.7971(5) 0.3069(8) 0.7229(10) 0.029(3) Uani 1 1 d . . . . .
O206 O 0.7753(7) 0.5810(11) 0.6545(12) 0.053(4) Uani 1 1 d . . . . .
O207 O 0.6911(7) 0.1435(10) 0.8511(12) 0.049(4) Uani 1 1 d . . . . .
O208 O 0.6792(6) 0.1338(10) 0.5454(12) 0.049(4) Uani 1 1 d . . . . .
O209 O 0.5673(6) 0.2941(10) 0.4318(11) 0.049(4) Uani 1 1 d . . . . .
O210 O 0.7608(6) 0.3566(13) 0.4737(12) 0.057(5) Uani 1 1 d . . . . .
O211 O 0.6282(6) 0.5906(10) 0.5023(13) 0.051(4) Uani 1 1 d . . . . .
N101 N 0.4825(5) 0.6015(8) 0.8526(10) 0.020(3) Uani 1 1 d . U . . .
N102 N 0.5612(6) 0.5179(9) 0.9295(10) 0.022(3) Uani 1 1 d . U . . .
N103 N 0.6508(6) 0.4860(9) 1.0244(10) 0.023(3) Uani 1 1 d . U . . .
N104 N 0.6022(5) 0.3497(8) 0.9724(10) 0.018(2) Uani 1 1 d . U . . .
N105 N 0.5849(5) 0.1912(8) 0.9500(10) 0.019(3) Uani 1 1 d . U . . .
N106 N 0.5063(5) 0.2768(9) 0.8782(9) 0.021(3) Uani 1 1 d . U . . .
N107 N 0.4132(5) 0.3102(8) 0.7973(9) 0.019(3) Uani 1 1 d . U . . .
N108 N 0.4642(5) 0.4442(9) 0.8394(9) 0.019(2) Uani 1 1 d . U . . .
C101 C 0.5327(7) 0.5943(11) 0.9035(13) 0.024(3) Uani 1 1 d . U . . .
C102 C 0.5666(7) 0.6686(11) 0.9422(13) 0.025(3) Uani 1 1 d . U . . .
C103 C 0.5558(8) 0.7603(12) 0.9378(13) 0.031(4) Uani 1 1 d . U . . .
H103 H 0.522815 0.783276 0.905799 0.037 Uiso 1 1 calc R U . . .
C104 C 0.5973(7) 0.8140(12) 0.9841(13) 0.028(4) Uani 1 1 d . U . . .
H104 H 0.593399 0.874869 0.979218 0.034 Uiso 1 1 calc R U . . .
C105 C 0.6453(8) 0.7787(14) 1.0383(15) 0.036(4) Uani 1 1 d . U . . .
H105 H 0.670271 0.816059 1.073908 0.043 Uiso 1 1 calc R U . . .
C106 C 0.6553(7) 0.6916(11) 1.0390(13) 0.024(3) Uani 1 1 d . U . . .
H106 H 0.688896 0.668845 1.068977 0.029 Uiso 1 1 calc R U . . .
C107 C 0.6138(6) 0.6358(10) 0.9937(12) 0.019(3) Uani 1 1 d . U . . .
C108 C 0.6105(6) 0.5407(9) 0.9852(11) 0.015(3) Uani 1 1 d . U . . .
C109 C 0.6472(6) 0.3973(11) 1.0194(10) 0.018(3) Uani 1 1 d . U . . .
C110 C 0.6885(7) 0.3390(11) 1.0629(13) 0.028(4) Uani 1 1 d . U . . .
C111 C 0.7415(7) 0.3533(11) 1.1168(13) 0.027(3) Uani 1 1 d . U . . .
H111 H 0.753977 0.410176 1.131797 0.032 Uiso 1 1 calc R U . . .
C112 C 0.7740(8) 0.2819(13) 1.1466(15) 0.036(4) Uani 1 1 d . U . . .
H112 H 0.808996 0.290132 1.181456 0.044 Uiso 1 1 calc R U . . .
C113 C 0.7543(8) 0.1956(12) 1.1242(13) 0.029(4) Uani 1 1 d . U . . .
H113 H 0.776847 0.147786 1.144990 0.035 Uiso 1 1 calc R U . . .
C114 C 0.7034(7) 0.1805(12) 1.0733(13) 0.028(4) Uani 1 1 d . U . . .
H114 H 0.690690 0.123353 1.060134 0.033 Uiso 1 1 calc R U . . .
C115 C 0.6709(6) 0.2527(9) 1.0416(11) 0.018(3) Uani 1 1 d . U . . .
C116 C 0.6176(7) 0.2611(11) 0.9865(13) 0.027(4) Uani 1 1 d . U . . .
C117 C 0.5350(7) 0.1985(10) 0.9060(12) 0.020(3) Uani 1 1 d . U . . .
C118 C 0.4978(7) 0.1255(11) 0.8797(13) 0.024(3) Uani 1 1 d . U . . .
C119 C 0.5059(8) 0.0310(12) 0.8866(15) 0.032(4) Uani 1 1 d . U . . .
H119 H 0.540446 0.006407 0.909944 0.039 Uiso 1 1 calc R U . . .
C120 C 0.4610(8) -0.0192(14) 0.8576(15) 0.037(4) Uani 1 1 d . U . . .
H120 H 0.464992 -0.080054 0.862820 0.044 Uiso 1 1 calc R U . . .
C121 C 0.4079(8) 0.0144(12) 0.8195(14) 0.031(4) Uani 1 1 d . U . . .
H121 H 0.377564 -0.023482 0.804569 0.037 Uiso 1 1 calc R U . . .
C122 C 0.4012(8) 0.1063(12) 0.8041(14) 0.032(4) Uani 1 1 d . U . . .
H122 H 0.367614 0.129442 0.774565 0.038 Uiso 1 1 calc R U . . .
C123 C 0.4460(7) 0.1598(10) 0.8344(12) 0.021(3) Uani 1 1 d . U . . .
C124 C 0.4526(7) 0.2540(10) 0.8322(12) 0.021(3) Uani 1 1 d . U . . .
C125 C 0.4181(6) 0.3950(10) 0.8004(11) 0.019(3) Uani 1 1 d . U . . .
C126 C 0.3739(6) 0.4543(10) 0.7568(12) 0.021(3) Uani 1 1 d . U . . .
C127 C 0.3202(6) 0.4393(11) 0.7111(12) 0.023(3) Uani 1 1 d . U . . .
H127 H 0.307523 0.382212 0.697243 0.028 Uiso 1 1 calc R U . . .
C128 C 0.2872(9) 0.5083(12) 0.6875(15) 0.035(4) Uani 1 1 d . U . . .
H128 H 0.250033 0.498576 0.661637 0.042 Uiso 1 1 calc R U . . .
C129 C 0.3068(8) 0.5967(12) 0.7004(14) 0.033(4) Uani 1 1 d . U . . .
H129 H 0.283648 0.643187 0.677697 0.040 Uiso 1 1 calc R U . . .
C130 C 0.3608(8) 0.6141(12) 0.7473(14) 0.032(4) Uani 1 1 d . U . . .
H130 H 0.374017 0.671297 0.758462 0.038 Uiso 1 1 calc R U . . .
C131 C 0.3939(6) 0.5396(10) 0.7764(12) 0.020(3) Uani 1 1 d . U . . .
C132 C 0.4506(7) 0.5339(11) 0.8236(13) 0.025(3) Uani 1 1 d . U . . .
C201 C 0.5232(7) 0.4542(10) 0.6427(12) 0.023(3) Uani 1 1 d . U . . .
C202 C 0.5750(7) 0.2761(12) 0.6762(12) 0.026(3) Uani 1 1 d . U . . .
C203 C 0.6281(6) 0.5237(9) 0.7340(11) 0.016(3) Uani 1 1 d . U . . .
C204 C 0.7351(7) 0.4543(11) 0.8578(13) 0.025(3) Uani 1 1 d . U . . .
C205 C 0.7523(7) 0.3306(11) 0.7149(13) 0.028(4) Uani 1 1 d . U . . .
C206 C 0.7490(9) 0.5312(13) 0.6828(16) 0.038(4) Uani 1 1 d . U . . .
C207 C 0.6831(8) 0.1959(12) 0.7925(14) 0.032(4) Uani 1 1 d . U . . .
C208 C 0.6748(7) 0.1873(10) 0.6015(12) 0.021(3) Uani 1 1 d . U . . .
C209 C 0.6001(8) 0.3338(12) 0.4776(14) 0.031(4) Uani 1 1 d . U . . .
C210 C 0.7222(8) 0.3718(12) 0.5082(15) 0.035(4) Uani 1 1 d . U . . .
C211 C 0.6379(8) 0.5207(13) 0.5206(15) 0.035(4) Uani 1 1 d . U . . .
Cr31 Cr 0.500000 0.8850(3) 0.500000 0.0323(9) Uani 1 2 d S T P . .
C311 C 0.5196(13) 0.818(2) 0.375(2) 0.069(8) Uani 1 1 d . U . . .
C312 C 0.5344(11) 0.8519(17) 0.6426(19) 0.053(6) Uani 1 1 d . U . . .
C313 C 0.5338(9) 0.9453(16) 0.6336(16) 0.043(5) Uani 1 1 d . U . . .
C314 C 0.5220(11) 0.9681(17) 0.384(2) 0.055(6) Uani 1 1 d . U . . .
C315 C 0.5564(11) 0.8870(18) 0.393(2) 0.060(7) Uani 1 1 d . U . . .
C316 C 0.5256(19) 0.712(3) 0.372(3) 0.127(16) Uani 1 1 d . U . . .
H31A H 0.563439 0.695583 0.395617 0.191 Uiso 1 1 calc R U . . .
H31B H 0.517103 0.692399 0.308776 0.191 Uiso 1 1 calc R U . . .
H31C H 0.499846 0.685502 0.408871 0.191 Uiso 1 1 calc R U . . .
C317 C 0.5893(14) 0.799(3) 0.669(3) 0.099(12) Uani 1 1 d . U . . .
H31D H 0.588057 0.746395 0.631905 0.149 Uiso 1 1 calc R U . . .
H31E H 0.593158 0.783820 0.733191 0.149 Uiso 1 1 calc R U . . .
H31F H 0.620884 0.834422 0.656812 0.149 Uiso 1 1 calc R U . . .
C318 C 0.5829(12) 1.0118(19) 0.655(2) 0.068(8) Uani 1 1 d . U . . .
H31G H 0.614831 0.991680 0.627808 0.102 Uiso 1 1 calc R U . . .
H31H H 0.592834 1.016327 0.721402 0.102 Uiso 1 1 calc R U . . .
H31I H 0.571321 1.068526 0.630538 0.102 Uiso 1 1 calc R U . . .
C319 C 0.5428(11) 1.0606(18) 0.395(2) 0.061(7) Uani 1 1 d . U . . .
H31J H 0.533786 1.083965 0.452639 0.091 Uiso 1 1 calc R U . . .
H31K H 0.525238 1.095872 0.344567 0.091 Uiso 1 1 calc R U . . .
H31L H 0.582940 1.061405 0.395269 0.091 Uiso 1 1 calc R U . . .
C320 C 0.6207(18) 0.882(3) 0.419(3) 0.126(16) Uani 1 1 d . U . . .
H32A H 0.629995 0.883965 0.484972 0.189 Uiso 1 1 calc R U . . .
H32B H 0.637874 0.931147 0.391606 0.189 Uiso 1 1 calc R U . . .
H32C H 0.634318 0.828062 0.395488 0.189 Uiso 1 1 calc R U . . .


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
Ir21 Ir22 2.7566(8) . ?
Ir21 Ir23 2.7737(8) . ?
Ir21 Ir24 2.7152(9) . ?
Ir21 Sn2 2.5827(12) . ?
Ir21 C201 1.880(16) . ?
Ir21 C202 2.029(18) . ?
Ir21 C203 2.025(14) . ?
Ir22 Ir23 2.7353(8) . ?
Ir22 Ir24 2.7112(9) . ?
Ir22 C203 2.217(14) . ?
Ir22 C204 1.894(18) . ?
Ir22 C205 2.075(17) . ?
Ir22 C206 1.90(2) . ?
Ir23 Ir24 2.7041(9) . ?
Ir23 C202 2.260(17) . ?
Ir23 C205 2.135(17) . ?
Ir23 C207 1.88(2) . ?
Ir23 C208 1.863(16) . ?
Ir24 C209 1.92(2) . ?
Ir24 C210 1.91(2) . ?
Ir24 C211 1.95(2) . ?
Sn2 N102 2.125(14) . ?
Sn2 N104 2.121(13) . ?
Sn2 N106 2.145(14) . ?
Sn2 N108 2.133(12) . ?
O201 C201 1.128(19) . ?
O202 C202 1.16(2) . ?
O203 C203 1.158(17) . ?
O204 C204 1.16(2) . ?
O205 C205 1.12(2) . ?
O206 C206 1.10(2) . ?
O207 C207 1.16(2) . ?
O208 C208 1.16(2) . ?
O209 C209 1.13(2) . ?
O210 C210 1.13(2) . ?
O211 C211 1.11(2) . ?
N101 C101 1.33(2) . ?
N101 C132 1.31(2) . ?
N102 C101 1.37(2) . ?
N102 C108 1.38(2) . ?
N103 C108 1.34(2) . ?
N103 C109 1.349(19) . ?
N104 C109 1.398(19) . ?
N104 C116 1.40(2) . ?
N105 C116 1.38(2) . ?
N105 C117 1.28(2) . ?
N106 C117 1.40(2) . ?
N106 C124 1.41(2) . ?
N107 C124 1.32(2) . ?
N107 C125 1.29(2) . ?
N108 C125 1.389(19) . ?
N108 C132 1.41(2) . ?
C101 C102 1.46(2) . ?
C102 C103 1.42(2) . ?
C102 C107 1.36(2) . ?
C103 H103 0.9300 . ?
C103 C104 1.39(2) . ?
C104 H104 0.9300 . ?
C104 C105 1.41(3) . ?
C105 H105 0.9300 . ?
C105 C106 1.34(3) . ?
C106 H106 0.9300 . ?
C106 C107 1.40(2) . ?
C107 C108 1.45(2) . ?
C109 C110 1.41(2) . ?
C110 C111 1.42(3) . ?
C110 C115 1.40(2) . ?
C111 H111 0.9300 . ?
C111 C112 1.37(3) . ?
C112 H112 0.9300 . ?
C112 C113 1.41(3) . ?
C113 H113 0.9300 . ?
C113 C114 1.36(2) . ?
C114 H114 0.9300 . ?
C114 C115 1.39(2) . ?
C115 C116 1.42(2) . ?
C117 C118 1.44(2) . ?
C118 C119 1.45(2) . ?
C118 C123 1.43(2) . ?
C119 H119 0.9300 . ?
C119 C120 1.34(3) . ?
C120 H120 0.9300 . ?
C120 C121 1.41(3) . ?
C121 H121 0.9300 . ?
C121 C122 1.42(3) . ?
C122 H122 0.9300 . ?
C122 C123 1.37(2) . ?
C123 C124 1.44(2) . ?
C125 C126 1.47(2) . ?
C126 C127 1.39(2) . ?
C126 C131 1.40(2) . ?
C127 H127 0.9300 . ?
C127 C128 1.33(2) . ?
C128 H128 0.9300 . ?
C128 C129 1.43(3) . ?
C129 H129 0.9300 . ?
C129 C130 1.41(3) . ?
C130 H130 0.9300 . ?
C130 C131 1.41(2) . ?
C131 C132 1.44(2) . ?
Cr31 C311 2.18(3) 2_656 ?
Cr31 C311 2.18(3) . ?
Cr31 C312 2.19(3) 2_656 ?
Cr31 C312 2.19(3) . ?
Cr31 C313 2.20(2) 2_656 ?
Cr31 C313 2.20(2) . ?
Cr31 C314 2.23(3) . ?
Cr31 C314 2.23(3) 2_656 ?
Cr31 C315 2.19(3) . ?
Cr31 C315 2.19(3) 2_656 ?
C311 C312 1.39(4) 2_656 ?
C311 C315 1.38(4) . ?
C311 C316 1.61(5) . ?
C312 C313 1.42(3) . ?
C312 C317 1.54(4) . ?
C313 C314 1.37(3) 2_656 ?
C313 C318 1.55(4) . ?
C314 C315 1.48(4) . ?
C314 C319 1.49(4) . ?
C315 C320 1.54(5) . ?
C316 H31A 0.9600 . ?
C316 H31B 0.9600 . ?
C316 H31C 0.9600 . ?
C317 H31D 0.9600 . ?
C317 H31E 0.9600 . ?
C317 H31F 0.9600 . ?
C318 H31G 0.9600 . ?
C318 H31H 0.9600 . ?
C318 H31I 0.9600 . ?
C319 H31J 0.9600 . ?
C319 H31K 0.9600 . ?
C319 H31L 0.9600 . ?
C320 H32A 0.9600 . ?
C320 H32B 0.9600 . ?
C320 H32C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Ir22 Ir21 Ir23 59.29(2) . . ?
Ir24 Ir21 Ir22 59.40(2) . . ?
Ir24 Ir21 Ir23 59.02(2) . . ?
Sn2 Ir21 Ir22 111.15(3) . . ?
Sn2 Ir21 Ir23 110.72(3) . . ?
Sn2 Ir21 Ir24 168.17(3) . . ?
C201 Ir21 Ir22 140.6(5) . . ?
C201 Ir21 Ir23 144.8(5) . . ?
C201 Ir21 Ir24 102.3(5) . . ?
C201 Ir21 Sn2 89.5(5) . . ?
C201 Ir21 C202 99.6(7) . . ?
C201 Ir21 C203 95.1(6) . . ?
C202 Ir21 Ir22 112.7(5) . . ?
C202 Ir21 Ir23 53.4(5) . . ?
C202 Ir21 Ir24 86.9(5) . . ?
C202 Ir21 Sn2 90.9(5) . . ?
C203 Ir21 Ir22 52.6(4) . . ?
C203 Ir21 Ir23 111.8(4) . . ?
C203 Ir21 Ir24 86.7(4) . . ?
C203 Ir21 Sn2 92.5(4) . . ?
C203 Ir21 C202 165.0(6) . . ?
Ir23 Ir22 Ir21 60.67(2) . . ?
Ir24 Ir22 Ir21 59.54(2) . . ?
Ir24 Ir22 Ir23 59.53(2) . . ?
C203 Ir22 Ir21 46.5(4) . . ?
C203 Ir22 Ir23 107.2(4) . . ?
C203 Ir22 Ir24 83.2(4) . . ?
C204 Ir22 Ir21 114.8(5) . . ?
C204 Ir22 Ir23 111.1(5) . . ?
C204 Ir22 Ir24 170.3(5) . . ?
C204 Ir22 C203 98.2(6) . . ?
C204 Ir22 C205 92.5(7) . . ?
C204 Ir22 C206 97.7(8) . . ?
C205 Ir22 Ir21 111.1(5) . . ?
C205 Ir22 Ir23 50.4(5) . . ?
C205 Ir22 Ir24 83.1(5) . . ?
C205 Ir22 C203 157.6(6) . . ?
C206 Ir22 Ir21 131.9(6) . . ?
C206 Ir22 Ir23 138.8(7) . . ?
C206 Ir22 Ir24 91.7(7) . . ?
C206 Ir22 C203 96.7(7) . . ?
C206 Ir22 C205 101.4(8) . . ?
Ir22 Ir23 Ir21 60.05(2) . . ?
Ir24 Ir23 Ir21 59.41(2) . . ?
Ir24 Ir23 Ir22 59.79(2) . . ?
C202 Ir23 Ir21 46.2(5) . . ?
C202 Ir23 Ir22 106.2(5) . . ?
C202 Ir23 Ir24 82.9(5) . . ?
C205 Ir23 Ir21 108.5(5) . . ?
C205 Ir23 Ir22 48.5(5) . . ?
C205 Ir23 Ir24 82.2(5) . . ?
C205 Ir23 C202 154.7(6) . . ?
C207 Ir23 Ir21 117.4(6) . . ?
C207 Ir23 Ir22 114.1(6) . . ?
C207 Ir23 Ir24 173.8(6) . . ?
C207 Ir23 C202 98.5(7) . . ?
C207 Ir23 C205 94.3(8) . . ?
C208 Ir23 Ir21 130.2(5) . . ?
C208 Ir23 Ir22 139.7(5) . . ?
C208 Ir23 Ir24 90.7(5) . . ?
C208 Ir23 C202 95.5(7) . . ?
C208 Ir23 C205 104.9(7) . . ?
C208 Ir23 C207 95.2(8) . . ?
Ir22 Ir24 Ir21 61.06(2) . . ?
Ir23 Ir24 Ir21 61.57(2) . . ?
Ir23 Ir24 Ir22 60.68(2) . . ?
C209 Ir24 Ir21 94.7(6) . . ?
C209 Ir24 Ir22 151.2(6) . . ?
C209 Ir24 Ir23 95.1(6) . . ?
C209 Ir24 C211 102.5(8) . . ?
C210 Ir24 Ir21 152.5(6) . . ?
C210 Ir24 Ir22 96.6(6) . . ?
C210 Ir24 Ir23 94.3(6) . . ?
C210 Ir24 C209 100.9(8) . . ?
C210 Ir24 C211 104.4(8) . . ?
C211 Ir24 Ir21 94.0(6) . . ?
C211 Ir24 Ir22 95.0(6) . . ?
C211 Ir24 Ir23 151.1(7) . . ?
N102 Sn2 Ir21 111.0(4) . . ?
N102 Sn2 N106 133.6(5) . . ?
N102 Sn2 N108 80.5(5) . . ?
N104 Sn2 Ir21 117.0(4) . . ?
N104 Sn2 N102 81.6(5) . . ?
N104 Sn2 N106 80.1(5) . . ?
N104 Sn2 N108 131.3(5) . . ?
N106 Sn2 Ir21 115.4(4) . . ?
N108 Sn2 Ir21 111.6(4) . . ?
N108 Sn2 N106 80.5(5) . . ?
C132 N101 C101 124.0(15) . . ?
C101 N102 Sn2 123.7(12) . . ?
C101 N102 C108 107.7(13) . . ?
C108 N102 Sn2 124.4(10) . . ?
C108 N103 C109 123.8(14) . . ?
C109 N104 Sn2 124.0(10) . . ?
C109 N104 C116 104.6(13) . . ?
C116 N104 Sn2 124.4(11) . . ?
C117 N105 C116 124.6(14) . . ?
C117 N106 Sn2 122.9(10) . . ?
C117 N106 C124 108.1(13) . . ?
C124 N106 Sn2 123.8(10) . . ?
C125 N107 C124 124.9(14) . . ?
C125 N108 Sn2 124.0(10) . . ?
C125 N108 C132 107.2(13) . . ?
C132 N108 Sn2 122.3(10) . . ?
N101 C101 N102 127.1(15) . . ?
N101 C101 C102 124.6(15) . . ?
N102 C101 C102 108.3(14) . . ?
C103 C102 C101 130.8(16) . . ?
C107 C102 C101 108.0(14) . . ?
C107 C102 C103 121.1(16) . . ?
C102 C103 H103 122.0 . . ?
C104 C103 C102 116.1(17) . . ?
C104 C103 H103 122.0 . . ?
C103 C104 H104 119.1 . . ?
C103 C104 C105 121.8(17) . . ?
C105 C104 H104 119.1 . . ?
C104 C105 H105 119.7 . . ?
C106 C105 C104 120.6(19) . . ?
C106 C105 H105 119.7 . . ?
C105 C106 H106 120.8 . . ?
C105 C106 C107 118.5(17) . . ?
C107 C106 H106 120.8 . . ?
C102 C107 C106 121.5(14) . . ?
C102 C107 C108 106.4(14) . . ?
C106 C107 C108 132.0(14) . . ?
N102 C108 C107 109.4(13) . . ?
N103 C108 N102 127.1(13) . . ?
N103 C108 C107 123.4(14) . . ?
N103 C109 N104 125.5(14) . . ?
N103 C109 C110 124.3(15) . . ?
N104 C109 C110 110.2(14) . . ?
C109 C110 C111 132.5(16) . . ?
C115 C110 C109 108.3(15) . . ?
C115 C110 C111 119.2(15) . . ?
C110 C111 H111 120.6 . . ?
C112 C111 C110 118.9(17) . . ?
C112 C111 H111 120.5 . . ?
C111 C112 H112 119.9 . . ?
C111 C112 C113 120.1(18) . . ?
C113 C112 H112 119.9 . . ?
C112 C113 H113 119.1 . . ?
C114 C113 C112 121.9(17) . . ?
C114 C113 H113 119.1 . . ?
C113 C114 H114 120.9 . . ?
C113 C114 C115 118.1(16) . . ?
C115 C114 H114 120.9 . . ?
C110 C115 C116 105.3(14) . . ?
C114 C115 C110 121.8(15) . . ?
C114 C115 C116 133.0(15) . . ?
N104 C116 C115 111.7(14) . . ?
N105 C116 N104 123.7(15) . . ?
N105 C116 C115 124.7(15) . . ?
N105 C117 N106 127.2(15) . . ?
N105 C117 C118 124.6(15) . . ?
N106 C117 C118 108.2(13) . . ?
C117 C118 C119 132.2(16) . . ?
C123 C118 C117 108.2(14) . . ?
C123 C118 C119 119.6(15) . . ?
C118 C119 H119 121.7 . . ?
C120 C119 C118 116.6(18) . . ?
C120 C119 H119 121.7 . . ?
C119 C120 H120 117.9 . . ?
C119 C120 C121 124.1(19) . . ?
C121 C120 H120 117.9 . . ?
C120 C121 H121 120.2 . . ?
C120 C121 C122 119.6(17) . . ?
C122 C121 H121 120.2 . . ?
C121 C122 H122 121.2 . . ?
C123 C122 C121 117.7(17) . . ?
C123 C122 H122 121.2 . . ?
C118 C123 C124 106.3(14) . . ?
C122 C123 C118 122.0(15) . . ?
C122 C123 C124 131.7(15) . . ?
N106 C124 C123 109.2(13) . . ?
N107 C124 N106 125.7(14) . . ?
N107 C124 C123 125.0(15) . . ?
N107 C125 N108 127.7(13) . . ?
N107 C125 C126 122.5(14) . . ?
N108 C125 C126 109.7(13) . . ?
C127 C126 C125 132.7(15) . . ?
C127 C126 C131 121.5(15) . . ?
C131 C126 C125 105.7(14) . . ?
C126 C127 H127 120.8 . . ?
C128 C127 C126 118.5(17) . . ?
C128 C127 H127 120.8 . . ?
C127 C128 H128 118.9 . . ?
C127 C128 C129 122.2(19) . . ?
C129 C128 H128 118.9 . . ?
C128 C129 H129 119.8 . . ?
C130 C129 C128 120.5(18) . . ?
C130 C129 H129 119.8 . . ?
C129 C130 H130 122.0 . . ?
C129 C130 C131 116.0(17) . . ?
C131 C130 H130 122.0 . . ?
C126 C131 C130 121.1(15) . . ?
C126 C131 C132 108.5(14) . . ?
C130 C131 C132 130.3(15) . . ?
N101 C132 N108 126.0(16) . . ?
N101 C132 C131 125.3(15) . . ?
N108 C132 C131 108.6(13) . . ?
O201 C201 Ir21 176.0(15) . . ?
Ir21 C202 Ir23 80.4(6) . . ?
O202 C202 Ir21 148.2(14) . . ?
O202 C202 Ir23 130.8(14) . . ?
Ir21 C203 Ir22 80.9(5) . . ?
O203 C203 Ir21 147.6(12) . . ?
O203 C203 Ir22 131.4(11) . . ?
O204 C204 Ir22 171.4(15) . . ?
Ir22 C205 Ir23 81.0(6) . . ?
O205 C205 Ir22 141.2(14) . . ?
O205 C205 Ir23 137.3(14) . . ?
O206 C206 Ir22 178(2) . . ?
O207 C207 Ir23 175.7(18) . . ?
O208 C208 Ir23 178.3(15) . . ?
O209 C209 Ir24 178.0(19) . . ?
O210 C210 Ir24 176(2) . . ?
O211 C211 Ir24 177(2) . . ?
C311 Cr31 C311 124.1(17) 2_656 . ?
C311 Cr31 C312 125.7(11) . . ?
C311 Cr31 C312 125.7(11) 2_656 2_656 ?
C311 Cr31 C312 37.0(10) 2_656 . ?
C311 Cr31 C312 37.0(10) . 2_656 ?
C311 Cr31 C313 146.3(10) . . ?
C311 Cr31 C313 63.7(10) . 2_656 ?
C311 Cr31 C313 146.3(10) 2_656 2_656 ?
C311 Cr31 C313 63.7(10) 2_656 . ?
C311 Cr31 C314 62.5(10) 2_656 2_656 ?
C311 Cr31 C314 62.5(10) . . ?
C311 Cr31 C314 173.1(12) . 2_656 ?
C311 Cr31 C314 173.1(12) 2_656 . ?
C311 Cr31 C315 144.5(11) 2_656 . ?
C311 Cr31 C315 36.7(10) . . ?
C311 Cr31 C315 144.5(12) . 2_656 ?
C311 Cr31 C315 36.7(10) 2_656 2_656 ?
C312 Cr31 C312 153.4(14) 2_656 . ?
C312 Cr31 C313 168.7(11) . 2_656 ?
C312 Cr31 C313 168.7(11) 2_656 . ?
C312 Cr31 C313 37.9(8) . . ?
C312 Cr31 C313 37.9(8) 2_656 2_656 ?
C312 Cr31 C314 60.5(10) 2_656 . ?
C312 Cr31 C314 60.5(10) . 2_656 ?
C312 Cr31 C314 138.8(10) 2_656 2_656 ?
C312 Cr31 C314 138.8(10) . . ?
C312 Cr31 C315 119.0(10) . . ?
C312 Cr31 C315 61.4(10) 2_656 . ?
C312 Cr31 C315 61.4(10) . 2_656 ?
C312 Cr31 C315 119.0(10) 2_656 2_656 ?
C313 Cr31 C313 130.9(13) . 2_656 ?
C313 Cr31 C314 36.0(8) . 2_656 ?
C313 Cr31 C314 109.8(9) . . ?
C313 Cr31 C314 36.0(8) 2_656 . ?
C313 Cr31 C314 109.8(9) 2_656 2_656 ?
C314 Cr31 C314 111.0(14) . 2_656 ?
C315 Cr31 C313 63.8(9) 2_656 . ?
C315 Cr31 C313 115.5(9) 2_656 2_656 ?
C315 Cr31 C313 63.8(9) . 2_656 ?
C315 Cr31 C313 115.5(9) . . ?
C315 Cr31 C314 139.5(10) 2_656 . ?
C315 Cr31 C314 39.1(10) . . ?
C315 Cr31 C314 139.5(10) . 2_656 ?
C315 Cr31 C314 39.1(10) 2_656 2_656 ?
C315 Cr31 C315 178.4(15) . 2_656 ?
C312 C311 Cr31 71.6(18) 2_656 . ?
C312 C311 C316 117(3) 2_656 . ?
C315 C311 Cr31 71.8(18) . . ?
C315 C311 C312 108(3) . 2_656 ?
C315 C311 C316 135(3) . . ?
C316 C311 Cr31 122(3) . . ?
C311 C312 Cr31 71.4(18) 2_656 . ?
C311 C312 C313 111(2) 2_656 . ?
C311 C312 C317 126(3) 2_656 . ?
C313 C312 Cr31 71.6(15) . . ?
C313 C312 C317 123(3) . . ?
C317 C312 Cr31 124(2) . . ?
C312 C313 Cr31 70.5(15) . . ?
C312 C313 C318 129(2) . . ?
C314 C313 Cr31 73.0(15) 2_656 . ?
C314 C313 C312 105(2) 2_656 . ?
C314 C313 C318 125(2) 2_656 . ?
C318 C313 Cr31 129.2(19) . . ?
C313 C314 Cr31 71.0(15) 2_656 . ?
C313 C314 C315 109(2) 2_656 . ?
C313 C314 C319 124(2) 2_656 . ?
C315 C314 Cr31 69.1(15) . . ?
C315 C314 C319 127(2) . . ?
C319 C314 Cr31 124(2) . . ?
C311 C315 Cr31 71.4(18) . . ?
C311 C315 C314 106(2) . . ?
C311 C315 C320 127(3) . . ?
C314 C315 Cr31 71.8(16) . . ?
C314 C315 C320 126(3) . . ?
C320 C315 Cr31 121(2) . . ?
C311 C316 H31A 109.5 . . ?
C311 C316 H31B 109.5 . . ?
C311 C316 H31C 109.5 . . ?
H31A C316 H31B 109.5 . . ?
H31A C316 H31C 109.5 . . ?
H31B C316 H31C 109.5 . . ?
C312 C317 H31D 109.5 . . ?
C312 C317 H31E 109.5 . . ?
C312 C317 H31F 109.5 . . ?
H31D C317 H31E 109.5 . . ?
H31D C317 H31F 109.5 . . ?
H31E C317 H31F 109.5 . . ?
C313 C318 H31G 109.5 . . ?
C313 C318 H31H 109.5 . . ?
C313 C318 H31I 109.5 . . ?
H31G C318 H31H 109.5 . . ?
H31G C318 H31I 109.5 . . ?
H31H C318 H31I 109.5 . . ?
C314 C319 H31J 109.5 . . ?
C314 C319 H31K 109.5 . . ?
C314 C319 H31L 109.5 . . ?
H31J C319 H31K 109.5 . . ?
H31J C319 H31L 109.5 . . ?
H31K C319 H31L 109.5 . . ?
C315 C320 H32A 109.5 . . ?
C315 C320 H32B 109.5 . . ?
C315 C320 H32C 109.5 . . ?
H32A C320 H32B 109.5 . . ?
H32A C320 H32C 109.5 . . ?
H32B C320 H32C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sn2 N102 C101 N101 25(3) . . . . ?
Sn2 N102 C101 C102 -155.7(12) . . . . ?
Sn2 N102 C108 N103 -22(2) . . . . ?
Sn2 N102 C108 C107 156.4(11) . . . . ?
Sn2 N104 C109 N103 28(2) . . . . ?
Sn2 N104 C109 C110 -152.9(12) . . . . ?
Sn2 N104 C116 N105 -27(2) . . . . ?
Sn2 N104 C116 C115 151.9(12) . . . . ?
Sn2 N106 C117 N105 25(2) . . . . ?
Sn2 N106 C117 C118 -157.1(11) . . . . ?
Sn2 N106 C124 N107 -26(2) . . . . ?
Sn2 N106 C124 C123 157.5(11) . . . . ?
Sn2 N108 C125 N107 26(2) . . . . ?
Sn2 N108 C125 C126 -151.0(11) . . . . ?
Sn2 N108 C132 N101 -30(2) . . . . ?
Sn2 N108 C132 C131 154.5(11) . . . . ?
N101 C101 C102 C103 1(3) . . . . ?
N101 C101 C102 C107 177.0(17) . . . . ?
N102 C101 C102 C103 -178.3(19) . . . . ?
N102 C101 C102 C107 -2(2) . . . . ?
N103 C109 C110 C111 -2(3) . . . . ?
N103 C109 C110 C115 -179.2(15) . . . . ?
N104 C109 C110 C111 178.9(19) . . . . ?
N104 C109 C110 C115 2(2) . . . . ?
N105 C117 C118 C119 -6(3) . . . . ?
N105 C117 C118 C123 178.5(16) . . . . ?
N106 C117 C118 C119 176.4(19) . . . . ?
N106 C117 C118 C123 0.6(19) . . . . ?
N107 C125 C126 C127 4(3) . . . . ?
N107 C125 C126 C131 178.8(15) . . . . ?
N108 C125 C126 C127 -178.4(18) . . . . ?
N108 C125 C126 C131 -3.6(18) . . . . ?
C101 N101 C132 N108 -1(3) . . . . ?
C101 N101 C132 C131 173.6(17) . . . . ?
C101 N102 C108 N103 -179.1(16) . . . . ?
C101 N102 C108 C107 -1.0(18) . . . . ?
C101 C102 C103 C104 179.1(19) . . . . ?
C101 C102 C107 C106 179.2(16) . . . . ?
C101 C102 C107 C108 1.6(19) . . . . ?
C102 C103 C104 C105 -5(3) . . . . ?
C102 C107 C108 N102 -0.4(19) . . . . ?
C102 C107 C108 N103 177.8(16) . . . . ?
C103 C102 C107 C106 -4(3) . . . . ?
C103 C102 C107 C108 178.0(17) . . . . ?
C103 C104 C105 C106 7(3) . . . . ?
C104 C105 C106 C107 -7(3) . . . . ?
C105 C106 C107 C102 6(3) . . . . ?
C105 C106 C107 C108 -176.9(18) . . . . ?
C106 C107 C108 N102 -177.6(18) . . . . ?
C106 C107 C108 N103 1(3) . . . . ?
C107 C102 C103 C104 4(3) . . . . ?
C108 N102 C101 N101 -177.3(17) . . . . ?
C108 N102 C101 C102 2.0(19) . . . . ?
C108 N103 C109 N104 1(3) . . . . ?
C108 N103 C109 C110 -177.9(16) . . . . ?
C109 N103 C108 N102 -4(3) . . . . ?
C109 N103 C108 C107 177.7(16) . . . . ?
C109 N104 C116 N105 -178.9(16) . . . . ?
C109 N104 C116 C115 0.4(19) . . . . ?
C109 C110 C111 C112 -177(2) . . . . ?
C109 C110 C115 C114 178.9(16) . . . . ?
C109 C110 C115 C116 -1(2) . . . . ?
C110 C111 C112 C113 -1(3) . . . . ?
C110 C115 C116 N104 1(2) . . . . ?
C110 C115 C116 N105 180.0(17) . . . . ?
C111 C110 C115 C114 1(3) . . . . ?
C111 C110 C115 C116 -179.0(17) . . . . ?
C111 C112 C113 C114 0(3) . . . . ?
C112 C113 C114 C115 1(3) . . . . ?
C113 C114 C115 C110 -2(3) . . . . ?
C113 C114 C115 C116 178.5(19) . . . . ?
C114 C115 C116 N104 -179.7(18) . . . . ?
C114 C115 C116 N105 0(3) . . . . ?
C115 C110 C111 C112 0(3) . . . . ?
C116 N104 C109 N103 179.7(16) . . . . ?
C116 N104 C109 C110 -1.3(19) . . . . ?
C116 N105 C117 N106 7(3) . . . . ?
C116 N105 C117 C118 -170.6(17) . . . . ?
C117 N105 C116 N104 -6(3) . . . . ?
C117 N105 C116 C115 174.6(17) . . . . ?
C117 N106 C124 N107 178.9(16) . . . . ?
C117 N106 C124 C123 2.6(18) . . . . ?
C117 C118 C119 C120 178(2) . . . . ?
C117 C118 C123 C122 -177.6(17) . . . . ?
C117 C118 C123 C124 1.0(19) . . . . ?
C118 C119 C120 C121 2(3) . . . . ?
C118 C123 C124 N106 -2.2(19) . . . . ?
C118 C123 C124 N107 -178.5(16) . . . . ?
C119 C118 C123 C122 6(3) . . . . ?
C119 C118 C123 C124 -175.4(17) . . . . ?
C119 C120 C121 C122 5(3) . . . . ?
C120 C121 C122 C123 -5(3) . . . . ?
C121 C122 C123 C118 0(3) . . . . ?
C121 C122 C123 C124 -178.1(19) . . . . ?
C122 C123 C124 N106 176.1(19) . . . . ?
C122 C123 C124 N107 0(3) . . . . ?
C123 C118 C119 C120 -7(3) . . . . ?
C124 N106 C117 N105 -179.9(17) . . . . ?
C124 N106 C117 C118 -2.0(18) . . . . ?
C124 N107 C125 N108 0(3) . . . . ?
C124 N107 C125 C126 177.2(15) . . . . ?
C125 N107 C124 N106 0(3) . . . . ?
C125 N107 C124 C123 175.6(16) . . . . ?
C125 N108 C132 N101 177.5(17) . . . . ?
C125 N108 C132 C131 2.0(18) . . . . ?
C125 C126 C127 C128 172.8(18) . . . . ?
C125 C126 C131 C130 -177.8(16) . . . . ?
C125 C126 C131 C132 4.7(18) . . . . ?
C126 C127 C128 C129 5(3) . . . . ?
C126 C131 C132 N101 -179.9(17) . . . . ?
C126 C131 C132 N108 -4.3(19) . . . . ?
C127 C126 C131 C130 -2(3) . . . . ?
C127 C126 C131 C132 -179.8(16) . . . . ?
C127 C128 C129 C130 -6(3) . . . . ?
C128 C129 C130 C131 2(3) . . . . ?
C129 C130 C131 C126 2(3) . . . . ?
C129 C130 C131 C132 178.5(18) . . . . ?
C130 C131 C132 N101 3(3) . . . . ?
C130 C131 C132 N108 178.6(18) . . . . ?
C131 C126 C127 C128 -1(3) . . . . ?
C132 N101 C101 N102 4(3) . . . . ?
C132 N101 C101 C102 -175.0(17) . . . . ?
C132 N108 C125 N107 178.4(16) . . . . ?
C132 N108 C125 C126 1.0(18) . . . . ?
Cr31 C311 C315 C314 -64(2) . . . . ?
Cr31 C311 C315 C320 116(3) . . . . ?
Cr31 C312 C313 C314 65.2(19) . . . 2_656 ?
Cr31 C312 C313 C318 -125(3) . . . . ?
Cr31 C314 C315 C311 64(2) . . . . ?
Cr31 C314 C315 C320 -116(3) . . . . ?
C311 C312 C313 Cr31 -61(2) 2_656 . . . ?
C311 C312 C313 C314 4(4) 2_656 . . 2_656 ?
C311 C312 C313 C318 174(3) 2_656 . . . ?
C312 C311 C315 Cr31 63(2) 2_656 . . . ?
C312 C311 C315 C314 -1(4) 2_656 . . . ?
C312 C311 C315 C320 179(3) 2_656 . . . ?
C313 C314 C315 Cr31 -60(2) 2_656 . . . ?
C313 C314 C315 C311 4(3) 2_656 . . . ?
C313 C314 C315 C320 -176(3) 2_656 . . . ?
C316 C311 C315 Cr31 -117(5) . . . . ?
C316 C311 C315 C314 179(4) . . . . ?
C316 C311 C315 C320 -1(7) . . . . ?
C317 C312 C313 Cr31 119(3) . . . . ?
C317 C312 C313 C314 -176(3) . . . 2_656 ?
C317 C312 C313 C318 -6(5) . . . . ?
C319 C314 C315 Cr31 117(3) . . . . ?
C319 C314 C315 C311 -179(3) . . . . ?
C319 C314 C315 C320 1(5) . . . . ?

####################################################################### 
# 
# 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_xcalibur
_database_code_depnum_ccdc_archive 'CCDC 2115713'
loop_
_audit_author_name
_audit_author_address
'Alexey Kuzmin'
;Institute of Solid State Physics Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2021-10-14 deposited with the CCDC.	2021-12-29 downloaded from the CCDC.
;
_audit_creation_date             2021-10-10
_audit_creation_method           
;
FinalCif V89 by Daniel Kratzert, Freiburg 2021,
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_formula_sum            'C43 H16 Co4 N8 O11 Sn'
_chemical_formula_moiety         'C43 H16 Co4 N8 O11 Sn'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_chemical_formula_weight         1175.05
_chemical_melting_point          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.003
3.a Aromatic/amide H refined with riding coordinates:
 C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23),
 C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31),
  C32(H32)
;
_olex2_submission_special_instructions 'No special instructions were received'
_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'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.91610(10)
_cell_length_b                   30.5606(3)
_cell_length_c                   10.94950(10)
_cell_angle_alpha                90
_cell_angle_beta                 107.3910(10)
_cell_angle_gamma                90
_cell_volume                     4124.45(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(1)
_cell_measurement_reflns_used    23194
_cell_measurement_theta_min      2.5880
_cell_measurement_theta_max      28.2180
_exptl_crystal_description       prism
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.892
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    2.247
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.84029
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.662
_shelx_estimated_absorpt_T_max   0.896
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           
;
 ?
;
_diffrn_ambient_temperature      110.15
_diffrn_ambient_environment      ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_radiation_probe          ?
_diffrn_source                   ?
_diffrn_source_type              ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_detector                 ?
_diffrn_detector_type            AtlasS2
_diffrn_detector_area_resol_mean 10.4566
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support ?
_diffrn_reflns_number            45931
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_theta_min         2.123
_diffrn_reflns_theta_max         28.280
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             9908
_reflns_number_gt                8775
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0248P)²+2.6817P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         9908
_refine_ls_number_parameters     604
_refine_ls_number_restraints     242
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0223
_refine_ls_wR_factor_ref         0.0550
_refine_ls_wR_factor_gt          0.0525
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'
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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_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
Sn Sn 0.60675(2) 0.60011(2) 0.04845(2) 0.01699(4) Uani 1 1 d . U . . .
N1 N 0.53189(12) 0.62982(5) 0.17856(13) 0.0192(3) Uani 1 1 d . U . . .
N2 N 0.44413(12) 0.61034(5) -0.08042(14) 0.0190(3) Uani 1 1 d . U . . .
N3 N 0.57916(12) 0.53787(5) -0.04924(14) 0.0196(3) Uani 1 1 d . U . . .
N4 N 0.66619(12) 0.55674(5) 0.20954(14) 0.0200(3) Uani 1 1 d . U . . .
N5 N 0.65572(13) 0.60548(5) 0.38066(14) 0.0227(3) Uani 1 1 d . U . . .
N6 N 0.38094(12) 0.66840(5) 0.03044(14) 0.0194(3) Uani 1 1 d . U . . .
N7 N 0.45252(12) 0.56154(5) -0.25176(14) 0.0214(3) Uani 1 1 d . U . . .
N8 N 0.71193(12) 0.49294(5) 0.10329(14) 0.0217(3) Uani 1 1 d . U . . .
C1 C 0.58022(15) 0.63187(6) 0.30911(16) 0.0215(3) Uani 1 1 d . U . . .
C2 C 0.52923(15) 0.66627(6) 0.36182(17) 0.0224(4) Uani 1 1 d . U . . .
C3 C 0.44702(15) 0.68422(6) 0.25979(16) 0.0210(3) Uani 1 1 d . U . . .
C4 C 0.45004(14) 0.66085(6) 0.14554(16) 0.0193(3) Uani 1 1 d . U . . .
C5 C 0.37795(14) 0.64491(6) -0.07229(16) 0.0186(3) Uani 1 1 d . U . . .
C6 C 0.30130(14) 0.65294(6) -0.19800(17) 0.0199(3) Uani 1 1 d . U . . .
C7 C 0.32632(14) 0.62315(6) -0.28162(17) 0.0211(3) Uani 1 1 d . U . . .
C8 C 0.41387(14) 0.59582(6) -0.20529(16) 0.0196(3) Uani 1 1 d . U . . .
C9 C 0.52554(15) 0.53436(6) -0.17847(16) 0.0207(3) Uani 1 1 d . U . . .
C10 C 0.56077(15) 0.49497(6) -0.22705(17) 0.0217(3) Uani 1 1 d . U . . .
C11 C 0.63883(15) 0.47519(6) -0.12469(17) 0.0220(3) Uani 1 1 d . U . . .
C12 C 0.64794(14) 0.50241(6) -0.01337(17) 0.0207(3) Uani 1 1 d . U . . .
C13 C 0.71806(14) 0.51746(6) 0.20533(17) 0.0206(3) Uani 1 1 d . U . . .
C14 C 0.78071(15) 0.50549(6) 0.33453(17) 0.0230(4) Uani 1 1 d . U . . .
C15 C 0.76258(15) 0.53804(6) 0.41550(17) 0.0240(4) Uani 1 1 d . U . . .
C16 C 0.69099(14) 0.57020(6) 0.33514(16) 0.0215(3) Uani 1 1 d . U . . .
C17 C 0.54643(17) 0.68078(7) 0.48693(18) 0.0297(4) Uani 1 1 d . U . . .
H17 H 0.601658 0.668523 0.556329 0.036 Uiso 1 1 calc R U . . .
C18 C 0.47942(19) 0.71386(7) 0.50569(19) 0.0345(5) Uani 1 1 d . U . . .
H18 H 0.489847 0.724956 0.589560 0.041 Uiso 1 1 calc R U . . .
C19 C 0.39665(18) 0.73129(7) 0.40366(19) 0.0320(5) Uani 1 1 d . U . . .
H19 H 0.351420 0.753581 0.420319 0.038 Uiso 1 1 calc R U . . .
C20 C 0.37894(16) 0.71694(6) 0.27928(18) 0.0256(4) Uani 1 1 d . U . . .
H20 H 0.322795 0.728909 0.210328 0.031 Uiso 1 1 calc R U . . .
C21 C 0.21637(15) 0.68258(6) -0.24089(17) 0.0230(4) Uani 1 1 d . U . . .
H21 H 0.197663 0.702226 -0.183621 0.028 Uiso 1 1 calc R U . . .
C22 C 0.16009(16) 0.68236(7) -0.37035(18) 0.0275(4) Uani 1 1 d . U . . .
H22 H 0.101594 0.702187 -0.402286 0.033 Uiso 1 1 calc R U . . .
C23 C 0.18771(17) 0.65347(7) -0.45520(18) 0.0295(4) Uani 1 1 d . U . . .
H23 H 0.149152 0.654746 -0.543830 0.035 Uiso 1 1 calc R U . . .
C24 C 0.27032(16) 0.62307(7) -0.41198(17) 0.0260(4) Uani 1 1 d . U . . .
H24 H 0.288023 0.602996 -0.468913 0.031 Uiso 1 1 calc R U . . .
C25 C 0.52975(15) 0.47661(6) -0.34851(18) 0.0241(4) Uani 1 1 d . U . . .
H25 H 0.474537 0.489536 -0.416598 0.029 Uiso 1 1 calc R U . . .
C26 C 0.58214(16) 0.43881(7) -0.36689(19) 0.0273(4) Uani 1 1 d . U . . .
H26 H 0.563453 0.425737 -0.449334 0.033 Uiso 1 1 calc R U . . .
C27 C 0.66233(16) 0.41954(7) -0.26567(19) 0.0274(4) Uani 1 1 d . U . . .
H27 H 0.697937 0.393894 -0.281378 0.033 Uiso 1 1 calc R U . . .
C28 C 0.69112(15) 0.43695(6) -0.14299(19) 0.0248(4) Uani 1 1 d . U . . .
H28 H 0.744341 0.423342 -0.074251 0.030 Uiso 1 1 calc R U . . .
C29 C 0.84729(17) 0.46965(7) 0.3825(2) 0.0294(4) Uani 1 1 d . U . . .
H29 H 0.860744 0.447714 0.327683 0.035 Uiso 1 1 calc R U . . .
C30 C 0.89284(19) 0.46765(7) 0.5141(2) 0.0375(5) Uani 1 1 d . U . . .
H30 H 0.939077 0.443819 0.550329 0.045 Uiso 1 1 calc R U . . .
C31 C 0.87263(19) 0.49972(8) 0.5951(2) 0.0390(5) Uani 1 1 d . U . . .
H31 H 0.904251 0.496802 0.684955 0.047 Uiso 1 1 calc R U . . .
C32 C 0.80774(17) 0.53560(7) 0.54772(19) 0.0314(4) Uani 1 1 d . U . . .
H32 H 0.794633 0.557532 0.602808 0.038 Uiso 1 1 calc R U . . .
Co1 Co 0.74023(2) 0.64619(2) -0.00925(2) 0.01840(6) Uani 1 1 d . U . . .
Co2 Co 0.89933(2) 0.68607(2) -0.04035(2) 0.02398(6) Uani 1 1 d . U . . .
Co3 Co 0.91118(2) 0.60595(2) 0.01703(2) 0.02301(6) Uani 1 1 d . U . . .
Co4 Co 0.89741(2) 0.66079(2) 0.17800(2) 0.02099(6) Uani 1 1 d . U . . .
O1 O 0.70078(11) 0.71089(5) 0.16872(13) 0.0314(3) Uani 1 1 d . U . . .
O2 O 0.72998(12) 0.58110(5) -0.20753(13) 0.0339(3) Uani 1 1 d . U . . .
O3 O 1.10876(14) 0.61976(8) 0.22703(18) 0.0627(6) Uani 1 1 d . U . . .
O4 O 1.02026(13) 0.74027(5) 0.26786(15) 0.0407(4) Uani 1 1 d . U . . .
O5 O 0.90632(12) 0.62792(5) 0.43202(14) 0.0370(4) Uani 1 1 d . U . . .
O6 O 0.56882(13) 0.69380(6) -0.19342(15) 0.0437(4) Uani 1 1 d . U . . .
O7 O 0.93576(13) 0.51423(6) 0.09653(17) 0.0443(4) Uani 1 1 d . U . . .
O8 O 1.04826(14) 0.59593(6) -0.14975(17) 0.0458(4) Uani 1 1 d . U . . .
O9 O 0.83724(15) 0.67050(6) -0.31887(15) 0.0480(4) Uani 1 1 d . U . . .
O10 O 1.13258(13) 0.70747(6) 0.02272(16) 0.0446(4) Uani 1 1 d . U . . .
O11 O 0.80064(15) 0.77362(5) -0.04534(16) 0.0453(4) Uani 1 1 d . U . . .
C101 C 0.74799(15) 0.68526(6) 0.12886(17) 0.0223(3) Uani 1 1 d . U . . .
C102 C 0.76604(15) 0.60175(6) -0.11570(18) 0.0237(4) Uani 1 1 d . U . . .
C103 C 1.01873(17) 0.62541(8) 0.1696(2) 0.0351(5) Uani 1 1 d . U . . .
C104 C 0.97035(16) 0.70942(7) 0.23123(18) 0.0266(4) Uani 1 1 d . U . . .
C105 C 0.89837(15) 0.63997(6) 0.33207(18) 0.0250(4) Uani 1 1 d . U . . .
C106 C 0.63621(16) 0.67477(7) -0.12204(18) 0.0262(4) Uani 1 1 d . U . . .
C107 C 0.92121(16) 0.54965(7) 0.0664(2) 0.0302(4) Uani 1 1 d . U . . .
C108 C 0.99400(17) 0.60019(7) -0.0858(2) 0.0297(4) Uani 1 1 d . U . . .
C109 C 0.86119(17) 0.67680(7) -0.21200(19) 0.0312(4) Uani 1 1 d . U . . .
C110 C 1.04312(17) 0.69915(7) -0.00314(19) 0.0311(4) Uani 1 1 d . U . . .
C111 C 0.83882(17) 0.74006(7) -0.04221(19) 0.0302(4) Uani 1 1 d . U . . .


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
Sn N1 2.1478(15) . ?
Sn N2 2.1746(15) . ?
Sn N3 2.1590(15) . ?
Sn N4 2.1558(14) . ?
Sn Co1 2.4507(3) . ?
N1 C1 1.380(2) . ?
N1 C4 1.385(2) . ?
N2 C5 1.379(2) . ?
N2 C8 1.378(2) . ?
N3 C9 1.381(2) . ?
N3 C12 1.382(2) . ?
N4 C13 1.382(2) . ?
N4 C16 1.378(2) . ?
N5 C1 1.326(2) . ?
N5 C16 1.325(2) . ?
N6 C4 1.329(2) . ?
N6 C5 1.325(2) . ?
N7 C8 1.325(2) . ?
N7 C9 1.331(2) . ?
N8 C12 1.329(2) . ?
N8 C13 1.328(2) . ?
C1 C2 1.449(3) . ?
C2 C3 1.403(3) . ?
C2 C17 1.393(3) . ?
C3 C4 1.451(2) . ?
C3 C20 1.389(3) . ?
C5 C6 1.456(2) . ?
C6 C7 1.396(3) . ?
C6 C21 1.392(3) . ?
C7 C8 1.453(3) . ?
C7 C24 1.394(2) . ?
C9 C10 1.444(3) . ?
C10 C11 1.401(3) . ?
C10 C25 1.388(3) . ?
C11 C12 1.451(2) . ?
C11 C28 1.394(3) . ?
C13 C14 1.451(2) . ?
C14 C15 1.398(3) . ?
C14 C29 1.395(3) . ?
C15 C16 1.452(3) . ?
C15 C32 1.392(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.386(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.400(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.383(3) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.386(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.403(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.387(3) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.384(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.401(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.388(3) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.386(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.397(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.384(3) . ?
C32 H32 0.9500 . ?
Co1 Co2 2.4984(3) . ?
Co1 Co3 2.4678(3) . ?
Co1 Co4 2.4569(3) . ?
Co1 C101 1.9057(19) . ?
Co1 C102 1.8831(19) . ?
Co1 C106 1.7610(19) . ?
Co2 Co3 2.5210(4) . ?
Co2 Co4 2.5196(3) . ?
Co2 C109 1.817(2) . ?
Co2 C110 1.823(2) . ?
Co2 C111 1.823(2) . ?
Co3 Co4 2.4766(3) . ?
Co3 C102 2.0036(19) . ?
Co3 C103 1.920(2) . ?
Co3 C107 1.796(2) . ?
Co3 C108 1.778(2) . ?
Co4 C101 1.9882(19) . ?
Co4 C103 1.928(2) . ?
Co4 C104 1.763(2) . ?
Co4 C105 1.7996(19) . ?
O1 C101 1.155(2) . ?
O2 C102 1.160(2) . ?
O3 C103 1.158(3) . ?
O4 C104 1.145(2) . ?
O5 C105 1.130(2) . ?
O6 C106 1.140(2) . ?
O7 C107 1.131(3) . ?
O8 C108 1.137(3) . ?
O9 C109 1.134(3) . ?
O10 C110 1.133(2) . ?
O11 C111 1.134(3) . ?

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 Sn N2 80.25(5) . . ?
N1 Sn N3 131.36(6) . . ?
N1 Sn N4 80.68(6) . . ?
N1 Sn Co1 114.77(4) . . ?
N2 Sn Co1 111.57(4) . . ?
N3 Sn N2 79.68(6) . . ?
N3 Sn Co1 113.78(4) . . ?
N4 Sn N2 131.14(6) . . ?
N4 Sn N3 80.18(6) . . ?
N4 Sn Co1 117.28(4) . . ?
C1 N1 Sn 123.53(12) . . ?
C1 N1 C4 108.25(14) . . ?
C4 N1 Sn 125.17(11) . . ?
C5 N2 Sn 124.44(11) . . ?
C8 N2 Sn 122.00(12) . . ?
C8 N2 C5 108.26(14) . . ?
C9 N3 Sn 122.26(12) . . ?
C9 N3 C12 108.26(15) . . ?
C12 N3 Sn 123.59(11) . . ?
C13 N4 Sn 124.35(11) . . ?
C16 N4 Sn 123.56(12) . . ?
C16 N4 C13 108.78(14) . . ?
C16 N5 C1 123.21(16) . . ?
C5 N6 C4 123.50(16) . . ?
C8 N7 C9 122.82(15) . . ?
C13 N8 C12 123.33(16) . . ?
N1 C1 C2 109.08(15) . . ?
N5 C1 N1 127.56(17) . . ?
N5 C1 C2 123.20(16) . . ?
C3 C2 C1 107.01(15) . . ?
C17 C2 C1 131.66(17) . . ?
C17 C2 C3 121.26(17) . . ?
C2 C3 C4 106.56(16) . . ?
C20 C3 C2 121.48(17) . . ?
C20 C3 C4 131.91(17) . . ?
N1 C4 C3 109.08(15) . . ?
N6 C4 N1 127.61(16) . . ?
N6 C4 C3 123.27(16) . . ?
N2 C5 C6 109.12(15) . . ?
N6 C5 N2 127.49(16) . . ?
N6 C5 C6 123.39(16) . . ?
C7 C6 C5 106.56(15) . . ?
C21 C6 C5 132.31(17) . . ?
C21 C6 C7 121.12(16) . . ?
C6 C7 C8 106.90(15) . . ?
C24 C7 C6 121.46(17) . . ?
C24 C7 C8 131.64(17) . . ?
N2 C8 C7 109.07(15) . . ?
N7 C8 N2 127.41(16) . . ?
N7 C8 C7 123.46(16) . . ?
N3 C9 C10 108.99(16) . . ?
N7 C9 N3 128.13(16) . . ?
N7 C9 C10 122.89(16) . . ?
C11 C10 C9 107.21(16) . . ?
C25 C10 C9 131.13(18) . . ?
C25 C10 C11 121.67(17) . . ?
C10 C11 C12 106.44(16) . . ?
C28 C11 C10 120.70(17) . . ?
C28 C11 C12 132.86(18) . . ?
N3 C12 C11 109.09(15) . . ?
N8 C12 N3 127.30(16) . . ?
N8 C12 C11 123.60(17) . . ?
N4 C13 C14 108.72(15) . . ?
N8 C13 N4 127.62(16) . . ?
N8 C13 C14 123.64(17) . . ?
C15 C14 C13 106.78(16) . . ?
C29 C14 C13 131.80(18) . . ?
C29 C14 C15 121.41(17) . . ?
C14 C15 C16 107.12(16) . . ?
C32 C15 C14 121.61(18) . . ?
C32 C15 C16 131.26(18) . . ?
N4 C16 C15 108.59(16) . . ?
N5 C16 N4 127.93(16) . . ?
N5 C16 C15 123.46(16) . . ?
C2 C17 H17 121.5 . . ?
C18 C17 C2 117.06(18) . . ?
C18 C17 H17 121.5 . . ?
C17 C18 H18 119.3 . . ?
C17 C18 C19 121.40(18) . . ?
C19 C18 H18 119.3 . . ?
C18 C19 H19 119.1 . . ?
C20 C19 C18 121.81(19) . . ?
C20 C19 H19 119.1 . . ?
C3 C20 H20 121.5 . . ?
C19 C20 C3 116.96(18) . . ?
C19 C20 H20 121.5 . . ?
C6 C21 H21 121.3 . . ?
C22 C21 C6 117.47(17) . . ?
C22 C21 H21 121.3 . . ?
C21 C22 H22 119.3 . . ?
C21 C22 C23 121.39(18) . . ?
C23 C22 H22 119.3 . . ?
C22 C23 H23 119.4 . . ?
C24 C23 C22 121.17(18) . . ?
C24 C23 H23 119.4 . . ?
C7 C24 H24 121.3 . . ?
C23 C24 C7 117.32(18) . . ?
C23 C24 H24 121.3 . . ?
C10 C25 H25 121.2 . . ?
C26 C25 C10 117.60(18) . . ?
C26 C25 H25 121.2 . . ?
C25 C26 H26 119.5 . . ?
C25 C26 C27 120.94(18) . . ?
C27 C26 H26 119.5 . . ?
C26 C27 H27 119.2 . . ?
C28 C27 C26 121.70(18) . . ?
C28 C27 H27 119.2 . . ?
C11 C28 H28 121.3 . . ?
C27 C28 C11 117.34(18) . . ?
C27 C28 H28 121.3 . . ?
C14 C29 H29 121.7 . . ?
C30 C29 C14 116.67(19) . . ?
C30 C29 H29 121.7 . . ?
C29 C30 H30 119.1 . . ?
C29 C30 C31 121.8(2) . . ?
C31 C30 H30 119.1 . . ?
C30 C31 H31 119.2 . . ?
C32 C31 C30 121.68(19) . . ?
C32 C31 H31 119.2 . . ?
C15 C32 H32 121.6 . . ?
C31 C32 C15 116.8(2) . . ?
C31 C32 H32 121.6 . . ?
Sn Co1 Co2 170.433(13) . . ?
Sn Co1 Co3 110.944(12) . . ?
Sn Co1 Co4 111.022(11) . . ?
Co3 Co1 Co2 61.009(11) . . ?
Co4 Co1 Co2 61.118(10) . . ?
Co4 Co1 Co3 60.384(10) . . ?
C101 Co1 Sn 91.70(6) . . ?
C101 Co1 Co2 87.26(6) . . ?
C101 Co1 Co3 112.75(6) . . ?
C101 Co1 Co4 52.39(6) . . ?
C102 Co1 Sn 90.77(6) . . ?
C102 Co1 Co2 87.85(6) . . ?
C102 Co1 Co3 52.78(6) . . ?
C102 Co1 Co4 113.11(6) . . ?
C102 Co1 C101 165.00(8) . . ?
C106 Co1 Sn 91.01(6) . . ?
C106 Co1 Co2 98.55(6) . . ?
C106 Co1 Co3 142.88(6) . . ?
C106 Co1 Co4 139.65(7) . . ?
C106 Co1 C101 95.39(9) . . ?
C106 Co1 C102 99.36(9) . . ?
Co1 Co2 Co3 58.897(10) . . ?
Co1 Co2 Co4 58.628(9) . . ?
Co4 Co2 Co3 58.857(10) . . ?
C109 Co2 Co1 94.89(7) . . ?
C109 Co2 Co3 94.81(7) . . ?
C109 Co2 Co4 149.00(7) . . ?
C109 Co2 C110 102.03(9) . . ?
C109 Co2 C111 98.44(9) . . ?
C110 Co2 Co1 154.30(7) . . ?
C110 Co2 Co3 100.10(7) . . ?
C110 Co2 Co4 98.83(7) . . ?
C110 Co2 C111 102.05(10) . . ?
C111 Co2 Co1 94.34(7) . . ?
C111 Co2 Co3 151.12(7) . . ?
C111 Co2 Co4 99.35(6) . . ?
Co1 Co3 Co2 60.095(10) . . ?
Co1 Co3 Co4 59.589(10) . . ?
Co4 Co3 Co2 60.544(10) . . ?
C102 Co3 Co1 48.46(5) . . ?
C102 Co3 Co2 84.69(6) . . ?
C102 Co3 Co4 108.00(5) . . ?
C103 Co3 Co1 109.67(6) . . ?
C103 Co3 Co2 83.70(7) . . ?
C103 Co3 Co4 50.09(6) . . ?
C103 Co3 C102 158.08(8) . . ?
C107 Co3 Co1 119.60(7) . . ?
C107 Co3 Co2 177.07(7) . . ?
C107 Co3 Co4 116.63(7) . . ?
C107 Co3 C102 97.15(9) . . ?
C107 Co3 C103 93.83(10) . . ?
C108 Co3 Co1 131.46(7) . . ?
C108 Co3 Co2 86.65(7) . . ?
C108 Co3 Co4 134.60(7) . . ?
C108 Co3 C102 98.28(9) . . ?
C108 Co3 C103 99.53(10) . . ?
C108 Co3 C107 95.31(9) . . ?
Co1 Co4 Co2 60.254(10) . . ?
Co1 Co4 Co3 60.027(10) . . ?
Co3 Co4 Co2 60.599(10) . . ?
C101 Co4 Co1 49.40(5) . . ?
C101 Co4 Co2 84.95(5) . . ?
C101 Co4 Co3 109.41(5) . . ?
C103 Co4 Co1 109.80(6) . . ?
C103 Co4 Co2 83.57(7) . . ?
C103 Co4 Co3 49.79(6) . . ?
C103 Co4 C101 159.20(8) . . ?
C104 Co4 Co1 130.97(7) . . ?
C104 Co4 Co2 84.23(6) . . ?
C104 Co4 Co3 131.36(6) . . ?
C104 Co4 C101 98.75(9) . . ?
C104 Co4 C103 97.29(10) . . ?
C104 Co4 C105 97.75(9) . . ?
C105 Co4 Co1 119.38(6) . . ?
C105 Co4 Co2 177.01(6) . . ?
C105 Co4 Co3 116.49(6) . . ?
C105 Co4 C101 96.94(8) . . ?
C105 Co4 C103 93.94(9) . . ?
Co1 C101 Co4 78.21(7) . . ?
O1 C101 Co1 144.69(15) . . ?
O1 C101 Co4 137.05(15) . . ?
Co1 C102 Co3 78.76(7) . . ?
O2 C102 Co1 146.01(17) . . ?
O2 C102 Co3 135.21(16) . . ?
Co3 C103 Co4 80.12(8) . . ?
O3 C103 Co3 140.76(18) . . ?
O3 C103 Co4 139.12(18) . . ?
O4 C104 Co4 177.98(19) . . ?
O5 C105 Co4 175.13(18) . . ?
O6 C106 Co1 178.8(2) . . ?
O7 C107 Co3 174.44(19) . . ?
O8 C108 Co3 178.6(2) . . ?
O9 C109 Co2 179.2(2) . . ?
O10 C110 Co2 178.48(19) . . ?
O11 C111 Co2 178.96(19) . . ?

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
Sn N1 C1 N5 -24.9(3) . . . . ?
Sn N1 C1 C2 159.70(12) . . . . ?
Sn N1 C4 N6 22.3(3) . . . . ?
Sn N1 C4 C3 -159.82(12) . . . . ?
Sn N2 C5 N6 -24.7(3) . . . . ?
Sn N2 C5 C6 154.67(12) . . . . ?
Sn N2 C8 N7 29.2(3) . . . . ?
Sn N2 C8 C7 -153.56(12) . . . . ?
Sn N3 C9 N7 -25.9(3) . . . . ?
Sn N3 C9 C10 154.23(12) . . . . ?
Sn N3 C12 N8 28.4(2) . . . . ?
Sn N3 C12 C11 -152.81(12) . . . . ?
Sn N4 C13 N8 -22.7(3) . . . . ?
Sn N4 C13 C14 159.00(12) . . . . ?
Sn N4 C16 N5 21.7(3) . . . . ?
Sn N4 C16 C15 -159.99(12) . . . . ?
Sn Co1 C102 Co3 -116.02(4) . . . . ?
Sn Co1 C102 O2 65.5(3) . . . . ?
N1 C1 C2 C3 1.4(2) . . . . ?
N1 C1 C2 C17 178.5(2) . . . . ?
N2 C5 C6 C7 -2.0(2) . . . . ?
N2 C5 C6 C21 177.74(19) . . . . ?
N3 C9 C10 C11 -1.3(2) . . . . ?
N3 C9 C10 C25 178.50(19) . . . . ?
N4 C13 C14 C15 1.4(2) . . . . ?
N4 C13 C14 C29 -179.6(2) . . . . ?
N5 C1 C2 C3 -174.28(18) . . . . ?
N5 C1 C2 C17 2.9(3) . . . . ?
N6 C5 C6 C7 177.40(17) . . . . ?
N6 C5 C6 C21 -2.9(3) . . . . ?
N7 C9 C10 C11 178.83(17) . . . . ?
N7 C9 C10 C25 -1.4(3) . . . . ?
N8 C13 C14 C15 -176.96(17) . . . . ?
N8 C13 C14 C29 2.0(3) . . . . ?
C1 N1 C4 N6 -177.03(18) . . . . ?
C1 N1 C4 C3 0.9(2) . . . . ?
C1 N5 C16 N4 6.7(3) . . . . ?
C1 N5 C16 C15 -171.45(18) . . . . ?
C1 C2 C3 C4 -0.8(2) . . . . ?
C1 C2 C3 C20 177.06(18) . . . . ?
C1 C2 C17 C18 -177.3(2) . . . . ?
C2 C3 C4 N1 0.0(2) . . . . ?
C2 C3 C4 N6 178.00(17) . . . . ?
C2 C3 C20 C19 0.6(3) . . . . ?
C2 C17 C18 C19 1.3(3) . . . . ?
C3 C2 C17 C18 -0.5(3) . . . . ?
C4 N1 C1 N5 174.01(18) . . . . ?
C4 N1 C1 C2 -1.4(2) . . . . ?
C4 N6 C5 N2 -1.5(3) . . . . ?
C4 N6 C5 C6 179.26(17) . . . . ?
C4 C3 C20 C19 177.9(2) . . . . ?
C5 N2 C8 N7 -175.50(18) . . . . ?
C5 N2 C8 C7 1.7(2) . . . . ?
C5 N6 C4 N1 3.1(3) . . . . ?
C5 N6 C4 C3 -174.60(17) . . . . ?
C5 C6 C7 C8 2.9(2) . . . . ?
C5 C6 C7 C24 -177.62(17) . . . . ?
C5 C6 C21 C22 178.21(19) . . . . ?
C6 C7 C8 N2 -3.0(2) . . . . ?
C6 C7 C8 N7 174.40(17) . . . . ?
C6 C7 C24 C23 -0.7(3) . . . . ?
C6 C21 C22 C23 -0.2(3) . . . . ?
C7 C6 C21 C22 -2.1(3) . . . . ?
C8 N2 C5 N6 -179.22(17) . . . . ?
C8 N2 C5 C6 0.1(2) . . . . ?
C8 N7 C9 N3 -5.4(3) . . . . ?
C8 N7 C9 C10 174.51(17) . . . . ?
C8 C7 C24 C23 178.6(2) . . . . ?
C9 N3 C12 N8 -178.20(18) . . . . ?
C9 N3 C12 C11 0.57(19) . . . . ?
C9 N7 C8 N2 3.4(3) . . . . ?
C9 N7 C8 C7 -173.48(17) . . . . ?
C9 C10 C11 C12 1.6(2) . . . . ?
C9 C10 C11 C28 -177.78(17) . . . . ?
C9 C10 C25 C26 177.50(19) . . . . ?
C10 C11 C12 N3 -1.4(2) . . . . ?
C10 C11 C12 N8 177.47(17) . . . . ?
C10 C11 C28 C27 -0.2(3) . . . . ?
C10 C25 C26 C27 1.0(3) . . . . ?
C11 C10 C25 C26 -2.7(3) . . . . ?
C12 N3 C9 N7 -179.68(18) . . . . ?
C12 N3 C9 C10 0.4(2) . . . . ?
C12 N8 C13 N4 -3.4(3) . . . . ?
C12 N8 C13 C14 174.68(17) . . . . ?
C12 C11 C28 C27 -179.36(19) . . . . ?
C13 N4 C16 N5 -178.17(18) . . . . ?
C13 N4 C16 C15 0.2(2) . . . . ?
C13 N8 C12 N3 0.2(3) . . . . ?
C13 N8 C12 C11 -178.40(17) . . . . ?
C13 C14 C15 C16 -1.3(2) . . . . ?
C13 C14 C15 C32 177.40(18) . . . . ?
C13 C14 C29 C30 -177.8(2) . . . . ?
C14 C15 C16 N4 0.7(2) . . . . ?
C14 C15 C16 N5 179.15(18) . . . . ?
C14 C15 C32 C31 0.8(3) . . . . ?
C14 C29 C30 C31 0.4(3) . . . . ?
C15 C14 C29 C30 1.0(3) . . . . ?
C16 N4 C13 N8 177.31(18) . . . . ?
C16 N4 C13 C14 -1.0(2) . . . . ?
C16 N5 C1 N1 -5.0(3) . . . . ?
C16 N5 C1 C2 169.83(18) . . . . ?
C16 C15 C32 C31 179.1(2) . . . . ?
C17 C2 C3 C4 -178.31(18) . . . . ?
C17 C2 C3 C20 -0.4(3) . . . . ?
C17 C18 C19 C20 -1.1(4) . . . . ?
C18 C19 C20 C3 0.1(3) . . . . ?
C20 C3 C4 N1 -177.58(19) . . . . ?
C20 C3 C4 N6 0.5(3) . . . . ?
C21 C6 C7 C8 -176.82(17) . . . . ?
C21 C6 C7 C24 2.6(3) . . . . ?
C21 C22 C23 C24 2.0(3) . . . . ?
C22 C23 C24 C7 -1.5(3) . . . . ?
C24 C7 C8 N2 177.7(2) . . . . ?
C24 C7 C8 N7 -5.0(3) . . . . ?
C25 C10 C11 C12 -178.24(17) . . . . ?
C25 C10 C11 C28 2.4(3) . . . . ?
C25 C26 C27 C28 1.2(3) . . . . ?
C26 C27 C28 C11 -1.5(3) . . . . ?
C28 C11 C12 N3 177.88(19) . . . . ?
C28 C11 C12 N8 -3.3(3) . . . . ?
C29 C14 C15 C16 179.61(18) . . . . ?
C29 C14 C15 C32 -1.7(3) . . . . ?
C29 C30 C31 C32 -1.3(4) . . . . ?
C30 C31 C32 C15 0.6(3) . . . . ?
C32 C15 C16 N4 -177.8(2) . . . . ?
C32 C15 C16 N5 0.7(3) . . . . ?
Co2 Co1 C102 Co3 54.51(4) . . . . ?
Co2 Co1 C102 O2 -123.9(3) . . . . ?
Co3 Co1 C102 O2 -178.4(3) . . . . ?
Co4 Co1 C102 Co3 -2.70(7) . . . . ?
Co4 Co1 C102 O2 178.9(3) . . . . ?
C101 Co1 C102 Co3 -16.5(3) . . . . ?
C101 Co1 C102 O2 165.0(3) . . . . ?
C106 Co1 C102 Co3 152.82(7) . . . . ?
C106 Co1 C102 O2 -25.6(3) . . . . ?

####################################################################### 
# 
# 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_exp_1131_int1
_database_code_depnum_ccdc_archive 'CCDC 2115716'
loop_
_audit_author_name
_audit_author_address
'Alexey Kuzmin'
;Institute of Solid State Physics Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2021-10-14 deposited with the CCDC.	2021-12-29 downloaded from the CCDC.
;
_vrf_PLAT971_exp_1131_int1       
;
PROBLEM: Check Calcd Resid. Dens.  0.87A   From Os1A            5.51 eA-3  
RESPONSE: The relatively high satellite peaks and holes near the heavy osmium
atoms may be caused the truncation of Fourier series.
;
_audit_creation_date             2021-10-10
_chemical_oxdiff_formula         C68H50Cl3CrN8O10Os3Sn
_diffrn_orient_matrix_UB_11      -0.0259631000
_diffrn_orient_matrix_UB_12      0.0146070000
_diffrn_orient_matrix_UB_13      -0.0265323000
_diffrn_orient_matrix_UB_21      -0.0257883000
_diffrn_orient_matrix_UB_22      0.0101551000
_diffrn_orient_matrix_UB_23      0.0242215000
_diffrn_orient_matrix_UB_31      0.0210345000
_diffrn_orient_matrix_UB_32      0.0304856000
_diffrn_orient_matrix_UB_33      0.0046406000
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_audit_creation_method           
;
FinalCif V89 by Daniel Kratzert, Freiburg 2021,
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C68 H50 Cl3 Cr N8 O10 Os3 Sn'
_chemical_formula_moiety         
'C42 H16 Cl N8 O10 Os3 Sn, C20 H30 Cr, C6 H4 Cl2'
_chemical_formula_weight         1986.80
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_chemical_melting_point          ?
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_diffrn_reflns_filtered   13418
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.268
_oxdiff_exptl_absorpt_empirical_full_min 0.834
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.8961(4)
_cell_length_b                   20.0969(4)
_cell_length_c                   19.6999(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.102(2)
_cell_angle_gamma                90
_cell_volume                     6651.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(4)
_cell_measurement_reflns_used    40850
_cell_measurement_theta_min      2.2680
_cell_measurement_theta_max      32.4020
_exptl_crystal_description       block
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.984
_exptl_crystal_F_000             3788
_exptl_crystal_size_max          0.512
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.166
_exptl_absorpt_coefficient_mu    6.424
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.187
_exptl_absorpt_correction_T_max  0.453
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.118a (Rigaku Oxford Diffraction, 2021)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.138
_shelx_estimated_absorpt_T_max   0.415
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      130(4)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_radiation_probe          x-ray
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_detector_area_resol_mean 5.2283
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support ?
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -8.00  94.00   0.50   40.00    --   20.30  57.00 -30.00  204
  2  ω    -13.00  99.00   0.50   40.00    --   20.30  77.00  90.00  224
  3  ω      1.00  81.00   0.50   40.00    --   20.30-130.00  97.45  160
  4  ω    -55.00  45.00   0.50   40.00    --   20.30 -37.00-180.00  200
  5  ω     35.00  80.00   0.50   40.00    --   20.30 178.00-150.00   90
  6  ω    -25.00  62.00   0.50   40.00    --   20.30 -99.00 -30.00  174
  7  ω     -1.00  96.00   0.50   40.00    --   20.30  37.00-120.00  194
  8  ω    -95.00 -43.00   0.50   40.00    --  -20.45 151.00  90.37  104
  9  ω    -21.00  17.00   0.50   40.00    --  -20.45 -99.00-180.00   76
;
_diffrn_reflns_number            90186
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_theta_min         1.679
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13587
_reflns_number_gt                12022
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0499P)²+64.0938P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         13587
_refine_ls_number_parameters     819
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0448
_refine_ls_wR_factor_ref         0.1130
_refine_ls_wR_factor_gt          0.1092
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         5.793
_refine_diff_density_min         -2.337
_refine_diff_density_rms         0.170
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'
Cr Cr 0.3209 0.6236 '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'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 -1 0.0695
-1 0 1 0.0969
0 -1 0 0.0992
0 2 1 0.0909
0 -2 -1 0.1405
0 1 -1 0.0683
0 -1 1 0.1802
1 2 2 0.1069

loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9990 0.0029 -0.9997 0.0006 -0.0499 0.0165
-0.9990 -0.0029 0.9997 -0.0006 0.0499 -0.0165
-0.0008 -0.9988 -0.0005 -0.0146 -0.0101 -0.0305
0.0013 1.9951 1.0002 0.0026 0.0445 0.0655
-0.0013 -1.9951 -1.0002 -0.0026 -0.0445 -0.0655
0.0012 1.0013 -0.9986 0.0411 -0.0141 0.0259
-0.0012 -1.0013 0.9986 -0.0411 0.0141 -0.0259
0.9995 1.9930 1.9988 -0.0499 0.0429 0.0911

_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. Uiso/Uaniso restraints and constraints
Uanis(Os1A) = Uanis(Os1B)
Uanis(Os2A) = Uanis(Os2B)
Uanis(Cl2A) = Uanis(Cl2B)
Uanis(O24A) = Uanis(O24B)
Uanis(O25A) = Uanis(O25B)
Uanis(O26A) = Uanis(O26B)
Uanis(O27A) = Uanis(O27B)
Uanis(O28A) = Uanis(O28B)
Uanis(O29A) = Uanis(O29B)
Uanis(O20A) = Uanis(O20B)
Uanis(C24A) = Uanis(C24B)
Uanis(C25A) = Uanis(C25B)
Uanis(C26A) = Uanis(C26B)
Uanis(C27A) = Uanis(C27B)
Uanis(C28A) = Uanis(C28B)
Uanis(C29A) = Uanis(C29B)
Uanis(C21A) = Uanis(C21B)
3. Others
 Sof(Os1B)=Sof(Os2B)=Sof(Cl2B)=Sof(O24B)=Sof(O25B)=Sof(O26B)=Sof(O27B)=
 Sof(O28B)=Sof(O29B)=Sof(O20B)=Sof(C24B)=Sof(C25B)=Sof(C26B)=Sof(C27B)=
 Sof(C28B)=Sof(C29B)=Sof(C21B)=1-FVAR(1)
 Sof(Os1A)=Sof(Os2A)=Sof(Cl2A)=Sof(O24A)=Sof(O25A)=Sof(O26A)=Sof(O27A)=
 Sof(O28A)=Sof(O29A)=Sof(O20A)=Sof(C24A)=Sof(C25A)=Sof(C26A)=Sof(C27A)=
 Sof(C28A)=Sof(C29A)=Sof(C21A)=FVAR(1)
4.a Free rotating group:
 Os1A(Os2A,Cl2A,O24A,O25A,O26A,O27A,O28A,O29A,O20A,C24A,C25A,C26A,C27A,C28A,
 C29A,C21A), Os1B(Os2B,Cl2B,O24B,O25B,O26B,O27B,O28B,O29B,O20B,C24B,C25B,C26B,
 C27B,C28B,C29B,C21B)
4.b Aromatic/amide H refined with riding coordinates:
 C103(H103), C104(H104), C105(H105), C106(H106), C111(H111), C112(H112),
 C113(H113), C114(H114), C119(H119), C120(H120), C121(H121), C122(H122),
 C127(H127), C128(H128), C129(H129), C130(H130), C403(H403), C404(H404),
 C405(H405), C406(H406)
4.c Idealised Me refined as rotating group:
 C306(H30A,H30B,H30C), C307(H30D,H30E,H30F), C308(H30G,H30H,H30I), C309(H30J,
 H30K,H30L), C310(H31A,H31B,H31C), C316(H31D,H31E,H31F), C317(H31G,H31H,H31I),
 C318(H31J,H31K,H31L), C319(H31M,H31N,H31O), C320(H32A,H32B,H32C)
;

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
Os20 Os 0.35381(2) 0.84414(2) 0.70503(2) 0.02206(7) Uani 1 1 d . . . . .
Sn10 Sn 0.37076(2) 0.75952(2) 0.80485(2) 0.01913(10) Uani 1 1 d . . . . .
O201 O 0.2629(4) 0.7326(3) 0.6236(3) 0.0496(15) Uani 1 1 d . . . . .
O202 O 0.1958(4) 0.8984(4) 0.7380(4) 0.072(2) Uani 1 1 d . . . . .
O203 O 0.4509(3) 0.9381(3) 0.8056(3) 0.0382(12) Uani 1 1 d . . . . .
N101 N 0.1978(3) 0.6608(3) 0.7746(3) 0.0263(12) Uani 1 1 d . . . . .
N102 N 0.3415(3) 0.6601(2) 0.7717(3) 0.0217(11) Uani 1 1 d . . . . .
N103 N 0.4707(3) 0.6230(3) 0.7429(3) 0.0231(11) Uani 1 1 d . . . . .
N104 N 0.4873(3) 0.7151(3) 0.8247(3) 0.0221(11) Uani 1 1 d . . . . .
N105 N 0.5496(3) 0.7925(3) 0.9098(3) 0.0225(11) Uani 1 1 d . . . . .
N106 N 0.4055(3) 0.8002(2) 0.9046(3) 0.0194(10) Uani 1 1 d . . . . .
N107 N 0.2764(3) 0.8339(3) 0.9371(3) 0.0220(11) Uani 1 1 d . . . . .
N108 N 0.2593(3) 0.7479(3) 0.8488(3) 0.0209(11) Uani 1 1 d . . . . .
C101 C 0.2639(4) 0.6388(3) 0.7534(3) 0.0239(13) Uani 1 1 d . . . . .
C102 C 0.2666(4) 0.5830(3) 0.7062(3) 0.0247(13) Uani 1 1 d . . . . .
C103 C 0.2057(4) 0.5440(4) 0.6745(4) 0.0331(16) Uani 1 1 d . . . . .
H103 H 0.151644 0.551315 0.681715 0.040 Uiso 1 1 calc R U . . .
C104 C 0.2278(4) 0.4936(4) 0.6315(4) 0.0346(16) Uani 1 1 d . . . . .
H104 H 0.187593 0.466532 0.608136 0.041 Uiso 1 1 calc R U . . .
C105 C 0.3068(5) 0.4819(3) 0.6221(4) 0.0340(16) Uani 1 1 d . . . . .
H105 H 0.319755 0.446835 0.592864 0.041 Uiso 1 1 calc R U . . .
C106 C 0.3674(4) 0.5210(3) 0.6548(3) 0.0276(14) Uani 1 1 d . . . . .
H106 H 0.421617 0.513220 0.648744 0.033 Uiso 1 1 calc R U . . .
C107 C 0.3454(4) 0.5717(3) 0.6966(3) 0.0236(13) Uani 1 1 d . . . . .
C108 C 0.3928(4) 0.6209(3) 0.7384(3) 0.0236(13) Uani 1 1 d . . . . .
C109 C 0.5141(4) 0.6651(3) 0.7853(3) 0.0226(13) Uani 1 1 d . . . . .
C110 C 0.5997(4) 0.6614(3) 0.7986(4) 0.0268(14) Uani 1 1 d . . . . .
C111 C 0.6555(4) 0.6195(4) 0.7732(4) 0.0345(16) Uani 1 1 d . . . . .
H111 H 0.640039 0.586464 0.739924 0.041 Uiso 1 1 calc R U . . .
C112 C 0.7333(4) 0.6279(4) 0.7984(5) 0.044(2) Uani 1 1 d . . . . .
H112 H 0.772537 0.600496 0.781509 0.053 Uiso 1 1 calc R U . . .
C113 C 0.7576(4) 0.6759(4) 0.8486(5) 0.045(2) Uani 1 1 d . . . . .
H113 H 0.812250 0.679543 0.865272 0.054 Uiso 1 1 calc R U . . .
C114 C 0.7027(4) 0.7175(4) 0.8739(4) 0.0368(17) Uani 1 1 d . . . . .
H114 H 0.718584 0.749775 0.907851 0.044 Uiso 1 1 calc R U . . .
C115 C 0.6220(4) 0.7105(3) 0.8475(3) 0.0258(13) Uani 1 1 d . . . . .
C116 C 0.5510(4) 0.7442(3) 0.8630(3) 0.0230(13) Uani 1 1 d . . . . .
C117 C 0.4840(4) 0.8169(3) 0.9286(3) 0.0210(12) Uani 1 1 d . . . . .
C118 C 0.4809(4) 0.8671(3) 0.9820(3) 0.0220(12) Uani 1 1 d . . . . .
C119 C 0.5410(4) 0.9005(3) 1.0227(3) 0.0272(14) Uani 1 1 d . . . . .
H119 H 0.595642 0.891965 1.018846 0.033 Uiso 1 1 calc R U . . .
C120 C 0.5175(4) 0.9467(3) 1.0688(3) 0.0300(15) Uani 1 1 d . . . . .
H120 H 0.557245 0.970921 1.096232 0.036 Uiso 1 1 calc R U . . .
C121 C 0.4375(4) 0.9587(3) 1.0764(4) 0.0313(15) Uani 1 1 d . . . . .
H121 H 0.423840 0.990403 1.109012 0.038 Uiso 1 1 calc R U . . .
C122 C 0.3779(4) 0.9248(3) 1.0368(3) 0.0258(13) Uani 1 1 d . . . . .
H122 H 0.323282 0.932317 1.041688 0.031 Uiso 1 1 calc R U . . .
C123 C 0.4016(4) 0.8792(3) 0.9894(3) 0.0222(13) Uani 1 1 d . . . . .
C124 C 0.3538(4) 0.8363(3) 0.9409(3) 0.0209(12) Uani 1 1 d . . . . .
C125 C 0.2328(4) 0.7912(3) 0.8964(3) 0.0226(13) Uani 1 1 d . . . . .
C126 C 0.1498(4) 0.7795(3) 0.8997(3) 0.0235(13) Uani 1 1 d . . . . .
C127 C 0.0949(4) 0.8072(3) 0.9399(3) 0.0281(14) Uani 1 1 d . . . . .
H127 H 0.109920 0.841998 0.971275 0.034 Uiso 1 1 calc R U . . .
C128 C 0.0188(4) 0.7828(4) 0.9328(4) 0.0328(15) Uani 1 1 d . . . . .
H128 H -0.019525 0.801363 0.959348 0.039 Uiso 1 1 calc R U . . .
C129 C -0.0039(4) 0.7305(4) 0.8870(4) 0.0356(17) Uani 1 1 d . . . . .
H129 H -0.057065 0.714395 0.883600 0.043 Uiso 1 1 calc R U . . .
C130 C 0.0492(4) 0.7025(4) 0.8470(4) 0.0311(15) Uani 1 1 d . . . . .
H130 H 0.033734 0.667103 0.816459 0.037 Uiso 1 1 calc R U . . .
C131 C 0.1273(4) 0.7279(3) 0.8530(3) 0.0234(13) Uani 1 1 d . . . . .
C132 C 0.1968(4) 0.7092(3) 0.8214(3) 0.0265(14) Uani 1 1 d . . . . .
C201 C 0.2969(5) 0.7749(4) 0.6514(4) 0.0358(17) Uani 1 1 d . . . . .
C202 C 0.2570(5) 0.8794(4) 0.7273(4) 0.0401(18) Uani 1 1 d . . . . .
C203 C 0.4168(4) 0.9047(3) 0.7661(3) 0.0283(14) Uani 1 1 d . . . . .
Os1A Os 0.47626(2) 0.82458(2) 0.61199(2) 0.03092(10) Uani 0.8887(6) 1 d G . P A
1
Os2A Os 0.36937(2) 0.93617(2) 0.59723(2) 0.03873(11) Uani 0.8887(6) 1 d G . P A
1
Cl2A Cl 0.57145(7) 0.86366(5) 0.70761(7) 0.146(2) Uani 0.8887(6) 1 d G . P A 1
O24A O 0.35651(8) 0.77285(5) 0.49923(9) 0.0422(15) Uani 0.8887(6) 1 d G . P A 1
O25A O 0.58402(8) 0.87534(7) 0.50965(9) 0.0533(19) Uani 0.8887(6) 1 d G . P A 1
O26A O 0.56082(4) 0.69027(2) 0.62314(5) 0.082(3) Uani 0.8887(6) 1 d G . P A 1
O27A O 0.22218(4) 0.86071(4) 0.53177(12) 0.0471(16) Uani 0.8887(6) 1 d G . P A
1
O28A O 0.24368(6) 1.03708(4) 0.63343(4) 0.114(5) Uani 0.8887(6) 1 d G . P A 1
O29A O 0.41736(11) 0.97620(8) 0.45712(6) 0.058(2) Uani 0.8887(6) 1 d G . P A 1
O20A O 0.51118(6) 1.01039(4) 0.67885(11) 0.096(4) Uani 0.8887(6) 1 d G . P A 1
C24A C 0.39637(6) 0.78755(4) 0.53896(6) 0.0288(17) Uani 0.8887(6) 1 d G . P A 1
C25A C 0.54595(5) 0.85769(4) 0.54865(6) 0.041(2) Uani 0.8887(6) 1 d G . P A 1
C26A C 0.52810(3) 0.74110(2) 0.62148(3) 0.063(3) Uani 0.8887(6) 1 d G . P A 1
C27A C 0.28027(3) 0.88577(3) 0.55713(7) 0.039(2) Uani 0.8887(6) 1 d G . P A 1
C28A C 0.29808(4) 1.00048(3) 0.61899(3) 0.075(4) Uani 0.8887(6) 1 d G . P A 1
C29A C 0.40004(7) 0.96382(5) 0.51020(4) 0.048(2) Uani 0.8887(6) 1 d G . P A 1
C21A C 0.45507(5) 0.98288(3) 0.65105(7) 0.066(4) Uani 0.8887(6) 1 d G . P A 1
Os1B Os 0.51100(14) 0.83944(14) 0.63904(14) 0.03092(10) Uani 0.1113(6) 1 d G .
P A 2
Os2B Os 0.36974(16) 0.90474(16) 0.57805(15) 0.03873(11) Uani 0.1113(6) 1 d G .
P A 2
Cl2B Cl 0.5719(5) 0.9282(4) 0.7143(7) 0.146(2) Uani 0.1113(6) 1 d G . P A 2
O24B O 0.4340(7) 0.7280(3) 0.5523(8) 0.0422(15) Uani 0.1113(6) 1 d G . P A 2
O25B O 0.6128(4) 0.8791(9) 0.5277(6) 0.0533(19) Uani 0.1113(6) 1 d G . P A 2
O26B O 0.6389(3) 0.7452(3) 0.7041(4) 0.082(3) Uani 0.1113(6) 1 d G . P A 2
O27B O 0.2977(6) 0.7782(3) 0.5086(9) 0.0471(16) Uani 0.1113(6) 1 d G . P A 2
O28B O 0.1956(2) 0.9518(5) 0.5603(4) 0.114(5) Uani 0.1113(6) 1 d G . P A 2
O29B O 0.4435(5) 0.9461(9) 0.4488(5) 0.058(2) Uani 0.1113(6) 1 d G . P A 2
O20B O 0.4318(7) 1.0296(3) 0.6615(9) 0.096(4) Uani 0.1113(6) 1 d G . P A 2
C24B C 0.4602(5) 0.7636(2) 0.5842(6) 0.0288(17) Uani 0.1113(6) 1 d G . P A 2
C25B C 0.5762(3) 0.8662(6) 0.5696(4) 0.041(2) Uani 0.1113(6) 1 d G . P A 2
C26B C 0.5894(2) 0.7815(2) 0.6818(3) 0.063(3) Uani 0.1113(6) 1 d G . P A 2
C27B C 0.3286(4) 0.8239(3) 0.5368(6) 0.039(2) Uani 0.1113(6) 1 d G . P A 2
C28B C 0.2671(2) 0.9378(3) 0.5673(3) 0.075(4) Uani 0.1113(6) 1 d G . P A 2
C29B C 0.4150(3) 0.9332(6) 0.4972(3) 0.048(2) Uani 0.1113(6) 1 d G . P A 2
C21B C 0.4048(5) 0.9822(2) 0.6321(6) 0.066(4) Uani 0.1113(6) 1 d G . P A 2
Cr30 Cr 0.90027(7) 0.85896(6) 0.62904(6) 0.0329(3) Uani 1 1 d . . . . .
C301 C 0.9130(6) 0.7503(4) 0.6172(5) 0.052(2) Uani 1 1 d . . . . .
C302 C 0.8401(5) 0.7711(4) 0.5802(4) 0.0377(17) Uani 1 1 d . . . . .
C303 C 0.8596(7) 0.8167(4) 0.5295(4) 0.052(2) Uani 1 1 d . . . . .
C304 C 0.9443(8) 0.8217(6) 0.5364(7) 0.078(4) Uani 1 1 d . . . . .
C305 C 0.9748(6) 0.7813(6) 0.5901(8) 0.076(4) Uani 1 1 d . . . . .
C306 C 0.9185(10) 0.7014(5) 0.6751(6) 0.099(5) Uani 1 1 d . . . . .
H30A H 0.960771 0.715081 0.710199 0.149 Uiso 1 1 calc R U . . .
H30B H 0.930600 0.657098 0.658071 0.149 Uiso 1 1 calc R U . . .
H30C H 0.867600 0.699991 0.694728 0.149 Uiso 1 1 calc R U . . .
C307 C 0.7592(6) 0.7471(5) 0.5915(6) 0.063(3) Uani 1 1 d . . . . .
H30D H 0.756821 0.739441 0.640387 0.094 Uiso 1 1 calc R U . . .
H30E H 0.747949 0.705459 0.566501 0.094 Uiso 1 1 calc R U . . .
H30F H 0.719660 0.780695 0.575164 0.094 Uiso 1 1 calc R U . . .
C308 C 0.8038(11) 0.8532(6) 0.4799(6) 0.103(6) Uani 1 1 d . . . . .
H30G H 0.749059 0.844780 0.489708 0.155 Uiso 1 1 calc R U . . .
H30H H 0.810440 0.838004 0.433569 0.155 Uiso 1 1 calc R U . . .
H30I H 0.815011 0.900984 0.483545 0.155 Uiso 1 1 calc R U . . .
C309 C 0.9903(13) 0.8658(8) 0.4922(9) 0.151(10) Uani 1 1 d . . . . .
H30J H 0.962524 0.867679 0.445907 0.226 Uiso 1 1 calc R U . . .
H30K H 1.043795 0.847571 0.490394 0.226 Uiso 1 1 calc R U . . .
H30L H 0.994259 0.910770 0.511525 0.226 Uiso 1 1 calc R U . . .
C310 C 1.0622(7) 0.7715(8) 0.6135(12) 0.160(11) Uani 1 1 d . . . . .
H31A H 1.092113 0.810875 0.601682 0.240 Uiso 1 1 calc R U . . .
H31B H 1.081887 0.732307 0.590804 0.240 Uiso 1 1 calc R U . . .
H31C H 1.069346 0.764880 0.663014 0.240 Uiso 1 1 calc R U . . .
C311 C 0.9541(5) 0.9521(4) 0.6725(4) 0.0369(18) Uani 1 1 d . . . . .
C312 C 0.8784(5) 0.9668(4) 0.6369(4) 0.0390(18) Uani 1 1 d . . . . .
C313 C 0.8190(5) 0.9311(4) 0.6691(5) 0.046(2) Uani 1 1 d . . . . .
C314 C 0.8581(5) 0.8938(4) 0.7245(4) 0.0430(19) Uani 1 1 d . . . . .
C315 C 0.9413(5) 0.9068(4) 0.7264(4) 0.0411(19) Uani 1 1 d . . . . .
C316 C 1.0310(5) 0.9798(4) 0.6552(5) 0.050(2) Uani 1 1 d . . . . .
H31D H 1.074726 0.951279 0.674451 0.075 Uiso 1 1 calc R U . . .
H31E H 1.038159 1.024746 0.674238 0.075 Uiso 1 1 calc R U . . .
H31F H 1.030676 0.981766 0.605467 0.075 Uiso 1 1 calc R U . . .
C317 C 0.8623(6) 1.0139(5) 0.5779(5) 0.056(2) Uani 1 1 d . . . . .
H31G H 0.905828 1.011362 0.548875 0.084 Uiso 1 1 calc R U . . .
H31H H 0.858469 1.059433 0.595183 0.084 Uiso 1 1 calc R U . . .
H31I H 0.812124 1.001801 0.551202 0.084 Uiso 1 1 calc R U . . .
C318 C 0.7318(6) 0.9330(6) 0.6482(7) 0.073(3) Uani 1 1 d . . . . .
H31J H 0.722219 0.943200 0.599412 0.109 Uiso 1 1 calc R U . . .
H31K H 0.707374 0.967434 0.674398 0.109 Uiso 1 1 calc R U . . .
H31L H 0.708459 0.889651 0.657126 0.109 Uiso 1 1 calc R U . . .
C319 C 0.8217(8) 0.8481(5) 0.7711(5) 0.065(3) Uani 1 1 d . . . . .
H31M H 0.763744 0.848247 0.760125 0.098 Uiso 1 1 calc R U . . .
H31N H 0.835125 0.862741 0.818351 0.098 Uiso 1 1 calc R U . . .
H31O H 0.842081 0.802972 0.765635 0.098 Uiso 1 1 calc R U . . .
C320 C 1.0040(7) 0.8798(5) 0.7789(5) 0.063(3) Uani 1 1 d . . . . .
H32A H 0.997488 0.831536 0.782684 0.095 Uiso 1 1 calc R U . . .
H32B H 0.998650 0.900623 0.823174 0.095 Uiso 1 1 calc R U . . .
H32C H 1.056843 0.889616 0.765154 0.095 Uiso 1 1 calc R U . . .
Cl1 Cl 0.40755(18) 0.46669(17) 0.39758(15) 0.0773(9) Uani 1 1 d . . . . .
Cl40 Cl 0.23366(15) 0.49722(13) 0.33030(12) 0.0559(6) Uani 1 1 d . . . . .
C401 C 0.3491(6) 0.5295(5) 0.4299(5) 0.049(2) Uani 1 1 d . . . . .
C402 C 0.2740(5) 0.5414(4) 0.4007(4) 0.0437(19) Uani 1 1 d . . . . .
C403 C 0.2278(6) 0.5917(4) 0.4264(5) 0.048(2) Uani 1 1 d . . . . .
H403 H 0.175566 0.601212 0.405853 0.058 Uiso 1 1 calc R U . . .
C404 C 0.2611(6) 0.6271(4) 0.4828(5) 0.050(2) Uani 1 1 d . . . . .
H404 H 0.230716 0.660663 0.501861 0.060 Uiso 1 1 calc R U . . .
C405 C 0.3381(7) 0.6143(5) 0.5119(5) 0.057(2) Uani 1 1 d . . . . .
H405 H 0.358441 0.639315 0.550812 0.068 Uiso 1 1 calc R U . . .
C406 C 0.3868(8) 0.5662(5) 0.4865(5) 0.062(3) Uani 1 1 d . . . . .
H406 H 0.440211 0.558658 0.505084 0.074 Uiso 1 1 calc R U . . .


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
Os20 Sn10 2.5925(5) . ?
Os20 C201 1.939(7) . ?
Os20 C202 1.877(8) . ?
Os20 C203 1.946(7) . ?
Os20 Os1A 2.9327 . ?
Os20 Os2A 2.8492 . ?
Os20 Os1B 3.080(2) . ?
Os20 Os2B 2.821(3) . ?
Sn10 N102 2.145(5) . ?
Sn10 N104 2.160(5) . ?
Sn10 N106 2.152(5) . ?
Sn10 N108 2.168(5) . ?
O201 C201 1.135(9) . ?
O202 C202 1.142(10) . ?
O203 C203 1.137(8) . ?
N101 C101 1.311(9) . ?
N101 C132 1.341(9) . ?
N102 C101 1.389(8) . ?
N102 C108 1.386(8) . ?
N103 C108 1.312(8) . ?
N103 C109 1.348(8) . ?
N104 C109 1.375(8) . ?
N104 C116 1.377(8) . ?
N105 C116 1.341(8) . ?
N105 C117 1.300(8) . ?
N106 C117 1.401(8) . ?
N106 C124 1.390(8) . ?
N107 C124 1.302(8) . ?
N107 C125 1.340(8) . ?
N108 C125 1.387(8) . ?
N108 C132 1.375(8) . ?
C101 C102 1.460(9) . ?
C102 C103 1.388(9) . ?
C102 C107 1.383(9) . ?
C103 H103 0.9500 . ?
C103 C104 1.397(10) . ?
C104 H104 0.9500 . ?
C104 C105 1.388(11) . ?
C105 H105 0.9500 . ?
C105 C106 1.393(10) . ?
C106 H106 0.9500 . ?
C106 C107 1.384(9) . ?
C107 C108 1.468(9) . ?
C109 C110 1.444(9) . ?
C110 C111 1.395(10) . ?
C110 C115 1.403(9) . ?
C111 H111 0.9500 . ?
C111 C112 1.365(11) . ?
C112 H112 0.9500 . ?
C112 C113 1.410(11) . ?
C113 H113 0.9500 . ?
C113 C114 1.380(11) . ?
C114 H114 0.9500 . ?
C114 C115 1.413(9) . ?
C115 C116 1.439(9) . ?
C117 C118 1.463(9) . ?
C118 C119 1.396(9) . ?
C118 C123 1.386(9) . ?
C119 H119 0.9500 . ?
C119 C120 1.386(10) . ?
C120 H120 0.9500 . ?
C120 C121 1.398(10) . ?
C121 H121 0.9500 . ?
C121 C122 1.385(10) . ?
C122 H122 0.9500 . ?
C122 C123 1.397(9) . ?
C123 C124 1.464(9) . ?
C125 C126 1.430(9) . ?
C126 C127 1.399(9) . ?
C126 C131 1.411(9) . ?
C127 H127 0.9500 . ?
C127 C128 1.370(10) . ?
C128 H128 0.9500 . ?
C128 C129 1.411(11) . ?
C129 H129 0.9500 . ?
C129 C130 1.376(11) . ?
C130 H130 0.9500 . ?
C130 C131 1.409(9) . ?
C131 C132 1.436(9) . ?
Os1A Os2A 2.8747 . ?
Os1A Cl2A 2.4715 . ?
Os1A C24A 2.0082 . ?
Os1A C25A 1.9232 . ?
Os1A C26A 1.8926 . ?
Os2A C27A 1.9140 . ?
Os2A C28A 1.8479 . ?
Os2A C29A 1.9250 . ?
Os2A C21A 1.9431 . ?
O24A C24A 1.0205 . ?
O25A C25A 1.1113 . ?
O26A C26A 1.1603 . ?
O27A C27A 1.1672 . ?
O28A C28A 1.2338 . ?
O29A C29A 1.1428 . ?
O20A C21A 1.1807 . ?
Os1B Os2B 2.8729 . ?
Os1B Cl2B 2.4721 . ?
Os1B C24B 2.0080 . ?
Os1B C25B 1.9230 . ?
Os1B C26B 1.8926 . ?
Os2B C27B 1.9138 . ?
Os2B C28B 1.8478 . ?
Os2B C29B 1.9253 . ?
Os2B C21B 1.9427 . ?
O24B C24B 1.0205 . ?
O25B C25B 1.1115 . ?
O26B C26B 1.1606 . ?
O27B C27B 1.1672 . ?
O28B C28B 1.2337 . ?
O29B C29B 1.1434 . ?
O20B C21B 1.1816 . ?
Cr30 C301 2.209(8) . ?
Cr30 C302 2.208(7) . ?
Cr30 C303 2.180(8) . ?
Cr30 C304 2.175(9) . ?
Cr30 C305 2.194(9) . ?
Cr30 C311 2.214(7) . ?
Cr30 C312 2.206(8) . ?
Cr30 C313 2.201(8) . ?
Cr30 C314 2.196(8) . ?
Cr30 C315 2.191(7) . ?
C301 C302 1.426(12) . ?
C301 C305 1.372(17) . ?
C301 C306 1.501(16) . ?
C302 C303 1.421(12) . ?
C302 C307 1.488(12) . ?
C303 C304 1.426(16) . ?
C303 C308 1.477(16) . ?
C304 C305 1.388(19) . ?
C304 C309 1.514(16) . ?
C305 C310 1.513(16) . ?
C306 H30A 0.9800 . ?
C306 H30B 0.9800 . ?
C306 H30C 0.9800 . ?
C307 H30D 0.9800 . ?
C307 H30E 0.9800 . ?
C307 H30F 0.9800 . ?
C308 H30G 0.9800 . ?
C308 H30H 0.9800 . ?
C308 H30I 0.9800 . ?
C309 H30J 0.9800 . ?
C309 H30K 0.9800 . ?
C309 H30L 0.9800 . ?
C310 H31A 0.9800 . ?
C310 H31B 0.9800 . ?
C310 H31C 0.9800 . ?
C311 C312 1.424(11) . ?
C311 C315 1.431(12) . ?
C311 C316 1.486(13) . ?
C312 C313 1.436(13) . ?
C312 C317 1.502(12) . ?
C313 C314 1.426(13) . ?
C313 C318 1.486(13) . ?
C314 C315 1.426(13) . ?
C314 C319 1.478(13) . ?
C315 C320 1.502(11) . ?
C316 H31D 0.9800 . ?
C316 H31E 0.9800 . ?
C316 H31F 0.9800 . ?
C317 H31G 0.9800 . ?
C317 H31H 0.9800 . ?
C317 H31I 0.9800 . ?
C318 H31J 0.9800 . ?
C318 H31K 0.9800 . ?
C318 H31L 0.9800 . ?
C319 H31M 0.9800 . ?
C319 H31N 0.9800 . ?
C319 H31O 0.9800 . ?
C320 H32A 0.9800 . ?
C320 H32B 0.9800 . ?
C320 H32C 0.9800 . ?
Cl1 C401 1.763(9) . ?
Cl40 C402 1.725(9) . ?
C401 C402 1.358(13) . ?
C401 C406 1.429(15) . ?
C402 C403 1.404(12) . ?
C403 H403 0.9500 . ?
C403 C404 1.387(13) . ?
C404 H404 0.9500 . ?
C404 C405 1.388(14) . ?
C405 H405 0.9500 . ?
C405 C406 1.396(15) . ?
C406 H406 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Sn10 Os20 Os1A 110.962(14) . . ?
Sn10 Os20 Os2A 168.415(16) . . ?
Sn10 Os20 Os1B 105.62(4) . . ?
Sn10 Os20 Os2B 160.50(6) . . ?
C201 Os20 Sn10 87.2(2) . . ?
C201 Os20 C203 172.8(3) . . ?
C201 Os20 Os1A 84.6(2) . . ?
C201 Os20 Os2A 98.0(2) . . ?
C201 Os20 Os1B 98.5(3) . . ?
C201 Os20 Os2B 85.1(2) . . ?
C202 Os20 Sn10 95.7(3) . . ?
C202 Os20 C201 90.2(4) . . ?
C202 Os20 C203 93.0(3) . . ?
C202 Os20 Os1A 152.5(2) . . ?
C202 Os20 Os2A 94.7(3) . . ?
C202 Os20 Os1B 157.3(3) . . ?
C202 Os20 Os2B 102.2(3) . . ?
C203 Os20 Sn10 86.1(2) . . ?
C203 Os20 Os1A 95.4(2) . . ?
C203 Os20 Os2A 88.1(2) . . ?
C203 Os20 Os1B 80.8(2) . . ?
C203 Os20 Os2B 100.4(2) . . ?
Os2A Os20 Os1A 59.6 . . ?
Os2B Os20 Os1B 58.1 . . ?
N102 Sn10 Os20 112.14(14) . . ?
N102 Sn10 N104 81.1(2) . . ?
N102 Sn10 N106 131.65(19) . . ?
N102 Sn10 N108 80.8(2) . . ?
N104 Sn10 Os20 115.70(14) . . ?
N104 Sn10 N108 134.2(2) . . ?
N106 Sn10 Os20 116.15(13) . . ?
N106 Sn10 N104 80.63(19) . . ?
N106 Sn10 N108 80.79(19) . . ?
N108 Sn10 Os20 110.05(14) . . ?
C101 N101 C132 122.5(6) . . ?
C101 N102 Sn10 123.1(4) . . ?
C108 N102 Sn10 122.6(4) . . ?
C108 N102 C101 108.8(5) . . ?
C108 N103 C109 122.6(6) . . ?
C109 N104 Sn10 123.3(4) . . ?
C109 N104 C116 109.6(5) . . ?
C116 N104 Sn10 124.6(4) . . ?
C117 N105 C116 123.1(5) . . ?
C117 N106 Sn10 123.7(4) . . ?
C124 N106 Sn10 122.9(4) . . ?
C124 N106 C117 109.0(5) . . ?
C124 N107 C125 122.9(6) . . ?
C125 N108 Sn10 124.0(4) . . ?
C132 N108 Sn10 124.6(4) . . ?
C132 N108 C125 109.3(5) . . ?
N101 C101 N102 128.8(6) . . ?
N101 C101 C102 123.2(6) . . ?
N102 C101 C102 108.0(6) . . ?
C103 C102 C101 130.4(6) . . ?
C107 C102 C101 108.0(6) . . ?
C107 C102 C103 121.5(6) . . ?
C102 C103 H103 121.6 . . ?
C102 C103 C104 116.7(7) . . ?
C104 C103 H103 121.6 . . ?
C103 C104 H104 119.1 . . ?
C105 C104 C103 121.8(6) . . ?
C105 C104 H104 119.1 . . ?
C104 C105 H105 119.6 . . ?
C104 C105 C106 120.8(7) . . ?
C106 C105 H105 119.6 . . ?
C105 C106 H106 121.3 . . ?
C107 C106 C105 117.4(7) . . ?
C107 C106 H106 121.3 . . ?
C102 C107 C106 121.7(6) . . ?
C102 C107 C108 106.7(6) . . ?
C106 C107 C108 131.6(6) . . ?
N102 C108 C107 108.5(5) . . ?
N103 C108 N102 128.5(6) . . ?
N103 C108 C107 123.0(6) . . ?
N103 C109 N104 128.1(6) . . ?
N103 C109 C110 123.2(6) . . ?
N104 C109 C110 108.6(5) . . ?
C111 C110 C109 131.9(6) . . ?
C111 C110 C115 121.9(6) . . ?
C115 C110 C109 106.2(6) . . ?
C110 C111 H111 121.5 . . ?
C112 C111 C110 117.1(7) . . ?
C112 C111 H111 121.5 . . ?
C111 C112 H112 118.7 . . ?
C111 C112 C113 122.5(7) . . ?
C113 C112 H112 118.7 . . ?
C112 C113 H113 119.7 . . ?
C114 C113 C112 120.7(7) . . ?
C114 C113 H113 119.7 . . ?
C113 C114 H114 121.1 . . ?
C113 C114 C115 117.8(7) . . ?
C115 C114 H114 121.1 . . ?
C110 C115 C114 120.1(6) . . ?
C110 C115 C116 107.9(6) . . ?
C114 C115 C116 132.0(6) . . ?
N104 C116 C115 107.7(5) . . ?
N105 C116 N104 127.9(6) . . ?
N105 C116 C115 124.2(6) . . ?
N105 C117 N106 128.2(6) . . ?
N105 C117 C118 124.2(6) . . ?
N106 C117 C118 107.6(5) . . ?
C119 C118 C117 131.7(6) . . ?
C123 C118 C117 107.8(5) . . ?
C123 C118 C119 120.5(6) . . ?
C118 C119 H119 121.4 . . ?
C120 C119 C118 117.2(6) . . ?
C120 C119 H119 121.4 . . ?
C119 C120 H120 118.9 . . ?
C119 C120 C121 122.3(6) . . ?
C121 C120 H120 118.9 . . ?
C120 C121 H121 119.7 . . ?
C122 C121 C120 120.5(6) . . ?
C122 C121 H121 119.7 . . ?
C121 C122 H122 121.4 . . ?
C121 C122 C123 117.2(6) . . ?
C123 C122 H122 121.4 . . ?
C118 C123 C122 122.3(6) . . ?
C118 C123 C124 107.5(5) . . ?
C122 C123 C124 130.2(6) . . ?
N106 C124 C123 108.1(5) . . ?
N107 C124 N106 129.2(6) . . ?
N107 C124 C123 122.7(6) . . ?
N107 C125 N108 127.6(6) . . ?
N107 C125 C126 123.9(6) . . ?
N108 C125 C126 108.4(5) . . ?
C127 C126 C125 132.3(6) . . ?
C127 C126 C131 120.8(6) . . ?
C131 C126 C125 106.8(6) . . ?
C126 C127 H127 120.9 . . ?
C128 C127 C126 118.2(7) . . ?
C128 C127 H127 120.9 . . ?
C127 C128 H128 119.3 . . ?
C127 C128 C129 121.3(7) . . ?
C129 C128 H128 119.3 . . ?
C128 C129 H129 119.3 . . ?
C130 C129 C128 121.4(7) . . ?
C130 C129 H129 119.3 . . ?
C129 C130 H130 121.1 . . ?
C129 C130 C131 117.7(7) . . ?
C131 C130 H130 121.1 . . ?
C126 C131 C132 107.4(5) . . ?
C130 C131 C126 120.5(6) . . ?
C130 C131 C132 132.1(6) . . ?
N101 C132 N108 127.9(6) . . ?
N101 C132 C131 124.0(6) . . ?
N108 C132 C131 108.1(6) . . ?
O201 C201 Os20 175.9(7) . . ?
O202 C202 Os20 175.9(8) . . ?
O203 C203 Os20 175.0(6) . . ?
Os2A Os1A Os20 58.8 . . ?
Cl2A Os1A Os20 85.8 . . ?
Cl2A Os1A Os2A 100.4 . . ?
C24A Os1A Os20 91.9 . . ?
C24A Os1A Os2A 81.3 . . ?
C24A Os1A Cl2A 175.7 . . ?
C25A Os1A Os20 151.7 . . ?
C25A Os1A Os2A 94.9 . . ?
C25A Os1A Cl2A 89.5 . . ?
C25A Os1A C24A 94.3 . . ?
C26A Os1A Os20 114.0 . . ?
C26A Os1A Os2A 168.7 . . ?
C26A Os1A Cl2A 87.1 . . ?
C26A Os1A C24A 90.6 . . ?
C26A Os1A C25A 93.6 . . ?
Os20 Os2A Os1A 61.6 . . ?
C27A Os2A Os20 80.4 . . ?
C27A Os2A Os1A 95.0 . . ?
C27A Os2A C29A 93.4 . . ?
C27A Os2A C21A 171.4 . . ?
C28A Os2A Os20 99.6 . . ?
C28A Os2A Os1A 160.1 . . ?
C28A Os2A C27A 87.8 . . ?
C28A Os2A C29A 104.4 . . ?
C28A Os2A C21A 90.1 . . ?
C29A Os2A Os20 155.0 . . ?
C29A Os2A Os1A 95.1 . . ?
C29A Os2A C21A 95.2 . . ?
C21A Os2A Os20 91.7 . . ?
C21A Os2A Os1A 84.1 . . ?
O24A C24A Os1A 174.4 . . ?
O25A C25A Os1A 176.7 . . ?
O26A C26A Os1A 175.8 . . ?
O27A C27A Os2A 173.6 . . ?
O28A C28A Os2A 172.0 . . ?
O29A C29A Os2A 175.7 . . ?
O20A C21A Os2A 173.9 . . ?
Os2B Os1B Os20 56.44(7) . . ?
Cl2B Os1B Os20 92.7(3) . . ?
Cl2B Os1B Os2B 101.3 . . ?
C24B Os1B Os20 84.9(3) . . ?
C24B Os1B Os2B 80.4 . . ?
C24B Os1B Cl2B 175.7 . . ?
C25B Os1B Os20 151.27(8) . . ?
C25B Os1B Os2B 95.0 . . ?
C25B Os1B Cl2B 89.5 . . ?
C25B Os1B C24B 94.3 . . ?
C26B Os1B Os20 115.13(9) . . ?
C26B Os1B Os2B 168.0 . . ?
C26B Os1B Cl2B 87.1 . . ?
C26B Os1B C24B 90.6 . . ?
C26B Os1B C25B 93.6 . . ?
Os20 Os2B Os1B 65.49(7) . . ?
C27B Os2B Os20 86.9(4) . . ?
C27B Os2B Os1B 92.2 . . ?
C27B Os2B C29B 93.4 . . ?
C27B Os2B C21B 171.4 . . ?
C28B Os2B Os20 94.60(7) . . ?
C28B Os2B Os1B 160.0 . . ?
C28B Os2B C27B 87.9 . . ?
C28B Os2B C29B 104.4 . . ?
C28B Os2B C21B 90.1 . . ?
C29B Os2B Os20 161.01(7) . . ?
C29B Os2B Os1B 95.5 . . ?
C29B Os2B C21B 95.2 . . ?
C21B Os2B Os20 85.0(4) . . ?
C21B Os2B Os1B 86.9 . . ?
O24B C24B Os1B 174.4 . . ?
O25B C25B Os1B 176.7 . . ?
O26B C26B Os1B 175.8 . . ?
O27B C27B Os2B 173.6 . . ?
O28B C28B Os2B 172.0 . . ?
O29B C29B Os2B 175.6 . . ?
O20B C21B Os2B 174.0 . . ?
C301 Cr30 C311 146.7(3) . . ?
C302 Cr30 C301 37.7(3) . . ?
C302 Cr30 C311 175.4(3) . . ?
C303 Cr30 C301 63.0(4) . . ?
C303 Cr30 C302 37.8(3) . . ?
C303 Cr30 C305 63.0(4) . . ?
C303 Cr30 C311 139.0(3) . . ?
C303 Cr30 C312 114.0(3) . . ?
C303 Cr30 C313 115.5(4) . . ?
C303 Cr30 C314 142.7(4) . . ?
C303 Cr30 C315 176.8(3) . . ?
C304 Cr30 C301 61.7(5) . . ?
C304 Cr30 C302 62.7(3) . . ?
C304 Cr30 C303 38.2(4) . . ?
C304 Cr30 C305 37.0(5) . . ?
C304 Cr30 C311 116.9(3) . . ?
C304 Cr30 C312 118.1(4) . . ?
C304 Cr30 C313 144.1(5) . . ?
C304 Cr30 C314 178.1(5) . . ?
C304 Cr30 C315 141.3(4) . . ?
C305 Cr30 C301 36.3(4) . . ?
C305 Cr30 C302 62.2(3) . . ?
C305 Cr30 C311 120.6(3) . . ?
C305 Cr30 C312 146.1(5) . . ?
C305 Cr30 C313 175.7(4) . . ?
C305 Cr30 C314 141.0(5) . . ?
C312 Cr30 C301 175.7(3) . . ?
C312 Cr30 C302 138.0(3) . . ?
C312 Cr30 C311 37.6(3) . . ?
C313 Cr30 C301 139.5(4) . . ?
C313 Cr30 C302 114.0(3) . . ?
C313 Cr30 C311 63.3(3) . . ?
C313 Cr30 C312 38.0(3) . . ?
C314 Cr30 C301 116.8(4) . . ?
C314 Cr30 C302 116.9(3) . . ?
C314 Cr30 C311 63.6(3) . . ?
C314 Cr30 C312 63.5(3) . . ?
C314 Cr30 C313 37.9(3) . . ?
C315 Cr30 C301 120.1(3) . . ?
C315 Cr30 C302 145.2(3) . . ?
C315 Cr30 C305 118.6(4) . . ?
C315 Cr30 C311 37.9(3) . . ?
C315 Cr30 C312 63.1(3) . . ?
C315 Cr30 C313 63.1(3) . . ?
C315 Cr30 C314 37.9(3) . . ?
C302 C301 Cr30 71.1(4) . . ?
C302 C301 C306 124.1(11) . . ?
C305 C301 Cr30 71.3(5) . . ?
C305 C301 C302 108.6(10) . . ?
C305 C301 C306 127.3(11) . . ?
C306 C301 Cr30 124.5(7) . . ?
C301 C302 Cr30 71.2(4) . . ?
C301 C302 C307 125.9(9) . . ?
C303 C302 Cr30 70.1(4) . . ?
C303 C302 C301 107.2(8) . . ?
C303 C302 C307 126.9(9) . . ?
C307 C302 Cr30 125.5(6) . . ?
C302 C303 Cr30 72.2(4) . . ?
C302 C303 C304 106.5(10) . . ?
C302 C303 C308 127.3(11) . . ?
C304 C303 Cr30 70.7(5) . . ?
C304 C303 C308 126.2(12) . . ?
C308 C303 Cr30 121.3(7) . . ?
C303 C304 Cr30 71.1(5) . . ?
C303 C304 C309 123.9(16) . . ?
C305 C304 Cr30 72.2(6) . . ?
C305 C304 C303 108.6(9) . . ?
C305 C304 C309 127.5(16) . . ?
C309 C304 Cr30 121.6(7) . . ?
C301 C305 Cr30 72.5(5) . . ?
C301 C305 C304 109.1(9) . . ?
C301 C305 C310 125.5(16) . . ?
C304 C305 Cr30 70.7(6) . . ?
C304 C305 C310 125.4(16) . . ?
C310 C305 Cr30 124.3(7) . . ?
C301 C306 H30A 109.5 . . ?
C301 C306 H30B 109.5 . . ?
C301 C306 H30C 109.5 . . ?
H30A C306 H30B 109.5 . . ?
H30A C306 H30C 109.5 . . ?
H30B C306 H30C 109.5 . . ?
C302 C307 H30D 109.5 . . ?
C302 C307 H30E 109.5 . . ?
C302 C307 H30F 109.5 . . ?
H30D C307 H30E 109.5 . . ?
H30D C307 H30F 109.5 . . ?
H30E C307 H30F 109.5 . . ?
C303 C308 H30G 109.5 . . ?
C303 C308 H30H 109.5 . . ?
C303 C308 H30I 109.5 . . ?
H30G C308 H30H 109.5 . . ?
H30G C308 H30I 109.5 . . ?
H30H C308 H30I 109.5 . . ?
C304 C309 H30J 109.5 . . ?
C304 C309 H30K 109.5 . . ?
C304 C309 H30L 109.5 . . ?
H30J C309 H30K 109.5 . . ?
H30J C309 H30L 109.5 . . ?
H30K C309 H30L 109.5 . . ?
C305 C310 H31A 109.5 . . ?
C305 C310 H31B 109.5 . . ?
C305 C310 H31C 109.5 . . ?
H31A C310 H31B 109.5 . . ?
H31A C310 H31C 109.5 . . ?
H31B C310 H31C 109.5 . . ?
C312 C311 Cr30 70.9(4) . . ?
C312 C311 C315 107.3(8) . . ?
C312 C311 C316 124.8(8) . . ?
C315 C311 Cr30 70.2(4) . . ?
C315 C311 C316 127.9(7) . . ?
C316 C311 Cr30 124.1(5) . . ?
C311 C312 Cr30 71.5(4) . . ?
C311 C312 C313 108.2(7) . . ?
C311 C312 C317 126.2(9) . . ?
C313 C312 Cr30 70.8(5) . . ?
C313 C312 C317 125.5(8) . . ?
C317 C312 Cr30 125.7(6) . . ?
C312 C313 Cr30 71.2(4) . . ?
C312 C313 C318 125.7(9) . . ?
C314 C313 Cr30 70.9(5) . . ?
C314 C313 C312 108.1(7) . . ?
C314 C313 C318 126.2(10) . . ?
C318 C313 Cr30 123.7(7) . . ?
C313 C314 Cr30 71.3(5) . . ?
C313 C314 C319 127.7(9) . . ?
C315 C314 Cr30 70.8(4) . . ?
C315 C314 C313 107.4(8) . . ?
C315 C314 C319 124.9(9) . . ?
C319 C314 Cr30 121.8(6) . . ?
C311 C315 Cr30 71.9(4) . . ?
C311 C315 C320 126.1(9) . . ?
C314 C315 Cr30 71.2(4) . . ?
C314 C315 C311 108.9(7) . . ?
C314 C315 C320 124.9(9) . . ?
C320 C315 Cr30 125.3(6) . . ?
C311 C316 H31D 109.5 . . ?
C311 C316 H31E 109.5 . . ?
C311 C316 H31F 109.5 . . ?
H31D C316 H31E 109.5 . . ?
H31D C316 H31F 109.5 . . ?
H31E C316 H31F 109.5 . . ?
C312 C317 H31G 109.5 . . ?
C312 C317 H31H 109.5 . . ?
C312 C317 H31I 109.5 . . ?
H31G C317 H31H 109.5 . . ?
H31G C317 H31I 109.5 . . ?
H31H C317 H31I 109.5 . . ?
C313 C318 H31J 109.5 . . ?
C313 C318 H31K 109.5 . . ?
C313 C318 H31L 109.5 . . ?
H31J C318 H31K 109.5 . . ?
H31J C318 H31L 109.5 . . ?
H31K C318 H31L 109.5 . . ?
C314 C319 H31M 109.5 . . ?
C314 C319 H31N 109.5 . . ?
C314 C319 H31O 109.5 . . ?
H31M C319 H31N 109.5 . . ?
H31M C319 H31O 109.5 . . ?
H31N C319 H31O 109.5 . . ?
C315 C320 H32A 109.5 . . ?
C315 C320 H32B 109.5 . . ?
C315 C320 H32C 109.5 . . ?
H32A C320 H32B 109.5 . . ?
H32A C320 H32C 109.5 . . ?
H32B C320 H32C 109.5 . . ?
C402 C401 Cl1 120.5(8) . . ?
C402 C401 C406 123.9(9) . . ?
C406 C401 Cl1 115.6(8) . . ?
C401 C402 Cl40 121.4(7) . . ?
C401 C402 C403 120.3(9) . . ?
C403 C402 Cl40 118.2(7) . . ?
C402 C403 H403 121.2 . . ?
C404 C403 C402 117.6(9) . . ?
C404 C403 H403 121.2 . . ?
C403 C404 H404 119.4 . . ?
C403 C404 C405 121.3(9) . . ?
C405 C404 H404 119.4 . . ?
C404 C405 H405 118.6 . . ?
C404 C405 C406 122.8(10) . . ?
C406 C405 H405 118.6 . . ?
C401 C406 H406 123.0 . . ?
C405 C406 C401 114.0(11) . . ?
C405 C406 H406 123.0 . . ?

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
Sn10 N102 C101 N101 -27.7(9) . . . . ?
Sn10 N102 C101 C102 154.5(4) . . . . ?
Sn10 N102 C108 N103 27.6(9) . . . . ?
Sn10 N102 C108 C107 -154.6(4) . . . . ?
Sn10 N104 C109 N103 -20.5(9) . . . . ?
Sn10 N104 C109 C110 162.4(4) . . . . ?
Sn10 N104 C116 N105 20.9(9) . . . . ?
Sn10 N104 C116 C115 -162.6(4) . . . . ?
Sn10 N106 C117 N105 -25.6(9) . . . . ?
Sn10 N106 C117 C118 155.9(4) . . . . ?
Sn10 N106 C124 N107 25.9(9) . . . . ?
Sn10 N106 C124 C123 -156.0(4) . . . . ?
Sn10 N108 C125 N107 -20.5(9) . . . . ?
Sn10 N108 C125 C126 164.3(4) . . . . ?
Sn10 N108 C132 N101 17.1(9) . . . . ?
Sn10 N108 C132 C131 -164.4(4) . . . . ?
N101 C101 C102 C103 0.9(11) . . . . ?
N101 C101 C102 C107 -178.0(6) . . . . ?
N102 C101 C102 C103 178.8(7) . . . . ?
N102 C101 C102 C107 -0.2(7) . . . . ?
N103 C109 C110 C111 1.6(12) . . . . ?
N103 C109 C110 C115 -176.8(6) . . . . ?
N104 C109 C110 C111 178.9(8) . . . . ?
N104 C109 C110 C115 0.6(7) . . . . ?
N105 C117 C118 C119 1.2(11) . . . . ?
N105 C117 C118 C123 -178.0(6) . . . . ?
N106 C117 C118 C119 179.8(6) . . . . ?
N106 C117 C118 C123 0.6(7) . . . . ?
N107 C125 C126 C127 2.3(11) . . . . ?
N107 C125 C126 C131 -175.3(6) . . . . ?
N108 C125 C126 C127 177.7(7) . . . . ?
N108 C125 C126 C131 0.1(7) . . . . ?
C101 N101 C132 N108 7.7(11) . . . . ?
C101 N101 C132 C131 -170.6(6) . . . . ?
C101 N102 C108 N103 -177.8(6) . . . . ?
C101 N102 C108 C107 -0.1(7) . . . . ?
C101 C102 C103 C104 -179.9(7) . . . . ?
C101 C102 C107 C106 179.2(6) . . . . ?
C101 C102 C107 C108 0.1(7) . . . . ?
C102 C103 C104 C105 1.4(11) . . . . ?
C102 C107 C108 N102 0.0(7) . . . . ?
C102 C107 C108 N103 177.8(6) . . . . ?
C103 C102 C107 C106 0.1(10) . . . . ?
C103 C102 C107 C108 -179.0(6) . . . . ?
C103 C104 C105 C106 -0.8(12) . . . . ?
C104 C105 C106 C107 -0.3(11) . . . . ?
C105 C106 C107 C102 0.6(10) . . . . ?
C105 C106 C107 C108 179.4(7) . . . . ?
C106 C107 C108 N102 -179.0(7) . . . . ?
C106 C107 C108 N103 -1.1(11) . . . . ?
C107 C102 C103 C104 -1.1(10) . . . . ?
C108 N102 C101 N101 177.9(7) . . . . ?
C108 N102 C101 C102 0.1(7) . . . . ?
C108 N103 C109 N104 -6.4(10) . . . . ?
C108 N103 C109 C110 170.4(6) . . . . ?
C109 N103 C108 N102 2.5(10) . . . . ?
C109 N103 C108 C107 -175.0(6) . . . . ?
C109 N104 C116 N105 -176.9(6) . . . . ?
C109 N104 C116 C115 -0.5(7) . . . . ?
C109 C110 C111 C112 -177.9(8) . . . . ?
C109 C110 C115 C114 177.0(7) . . . . ?
C109 C110 C115 C116 -0.8(7) . . . . ?
C110 C111 C112 C113 1.0(14) . . . . ?
C110 C115 C116 N104 0.8(7) . . . . ?
C110 C115 C116 N105 177.4(6) . . . . ?
C111 C110 C115 C114 -1.5(11) . . . . ?
C111 C110 C115 C116 -179.4(7) . . . . ?
C111 C112 C113 C114 -1.0(15) . . . . ?
C112 C113 C114 C115 -0.2(13) . . . . ?
C113 C114 C115 C110 1.5(12) . . . . ?
C113 C114 C115 C116 178.7(8) . . . . ?
C114 C115 C116 N104 -176.7(7) . . . . ?
C114 C115 C116 N105 -0.1(12) . . . . ?
C115 C110 C111 C112 0.3(12) . . . . ?
C116 N104 C109 N103 177.1(6) . . . . ?
C116 N104 C109 C110 0.0(7) . . . . ?
C116 N105 C117 N106 -1.6(10) . . . . ?
C116 N105 C117 C118 176.7(6) . . . . ?
C117 N105 C116 N104 4.1(10) . . . . ?
C117 N105 C116 C115 -171.8(6) . . . . ?
C117 N106 C124 N107 -176.8(6) . . . . ?
C117 N106 C124 C123 1.3(7) . . . . ?
C117 C118 C119 C120 179.3(6) . . . . ?
C117 C118 C123 C122 179.8(6) . . . . ?
C117 C118 C123 C124 0.2(7) . . . . ?
C118 C119 C120 C121 1.7(10) . . . . ?
C118 C123 C124 N106 -0.9(7) . . . . ?
C118 C123 C124 N107 177.3(6) . . . . ?
C119 C118 C123 C122 0.5(10) . . . . ?
C119 C118 C123 C124 -179.1(6) . . . . ?
C119 C120 C121 C122 -0.7(11) . . . . ?
C120 C121 C122 C123 -0.4(10) . . . . ?
C121 C122 C123 C118 0.6(10) . . . . ?
C121 C122 C123 C124 180.0(6) . . . . ?
C122 C123 C124 N106 179.6(6) . . . . ?
C122 C123 C124 N107 -2.2(10) . . . . ?
C123 C118 C119 C120 -1.5(9) . . . . ?
C124 N106 C117 N105 177.3(6) . . . . ?
C124 N106 C117 C118 -1.2(6) . . . . ?
C124 N107 C125 N108 -5.8(10) . . . . ?
C124 N107 C125 C126 168.7(6) . . . . ?
C125 N107 C124 N106 2.9(10) . . . . ?
C125 N107 C124 C123 -175.0(6) . . . . ?
C125 N108 C132 N101 -179.0(6) . . . . ?
C125 N108 C132 C131 -0.5(7) . . . . ?
C125 C126 C127 C128 -177.2(7) . . . . ?
C125 C126 C131 C130 176.7(6) . . . . ?
C125 C126 C131 C132 -0.4(7) . . . . ?
C126 C127 C128 C129 0.8(10) . . . . ?
C126 C131 C132 N101 179.2(6) . . . . ?
C126 C131 C132 N108 0.6(7) . . . . ?
C127 C126 C131 C130 -1.3(9) . . . . ?
C127 C126 C131 C132 -178.4(6) . . . . ?
C127 C128 C129 C130 -0.6(11) . . . . ?
C128 C129 C130 C131 -0.4(11) . . . . ?
C129 C130 C131 C126 1.4(10) . . . . ?
C129 C130 C131 C132 177.6(7) . . . . ?
C130 C131 C132 N101 2.5(11) . . . . ?
C130 C131 C132 N108 -176.1(7) . . . . ?
C131 C126 C127 C128 0.2(10) . . . . ?
C132 N101 C101 N102 -1.9(11) . . . . ?
C132 N101 C101 C102 175.5(6) . . . . ?
C132 N108 C125 N107 175.4(6) . . . . ?
C132 N108 C125 C126 0.3(7) . . . . ?
Cr30 C301 C302 C303 61.2(5) . . . . ?
Cr30 C301 C302 C307 -120.8(8) . . . . ?
Cr30 C301 C305 C304 -61.6(7) . . . . ?
Cr30 C301 C305 C310 120.1(10) . . . . ?
Cr30 C302 C303 C304 62.8(5) . . . . ?
Cr30 C302 C303 C308 -116.1(9) . . . . ?
Cr30 C303 C304 C305 62.9(7) . . . . ?
Cr30 C303 C304 C309 -115.9(9) . . . . ?
Cr30 C304 C305 C301 62.7(7) . . . . ?
Cr30 C304 C305 C310 -119.0(10) . . . . ?
Cr30 C311 C312 C313 61.6(5) . . . . ?
Cr30 C311 C312 C317 -121.1(8) . . . . ?
Cr30 C311 C315 C314 -62.0(5) . . . . ?
Cr30 C311 C315 C320 121.0(8) . . . . ?
Cr30 C312 C313 C314 61.6(5) . . . . ?
Cr30 C312 C313 C318 -118.6(9) . . . . ?
Cr30 C313 C314 C315 62.0(5) . . . . ?
Cr30 C313 C314 C319 -116.2(8) . . . . ?
Cr30 C314 C315 C311 62.4(5) . . . . ?
Cr30 C314 C315 C320 -120.5(8) . . . . ?
C301 C302 C303 Cr30 -61.9(5) . . . . ?
C301 C302 C303 C304 0.9(9) . . . . ?
C301 C302 C303 C308 -178.1(8) . . . . ?
C302 C301 C305 Cr30 61.6(6) . . . . ?
C302 C301 C305 C304 0.0(10) . . . . ?
C302 C301 C305 C310 -178.3(9) . . . . ?
C302 C303 C304 Cr30 -63.8(6) . . . . ?
C302 C303 C304 C305 -0.9(10) . . . . ?
C302 C303 C304 C309 -179.7(8) . . . . ?
C303 C304 C305 Cr30 -62.2(6) . . . . ?
C303 C304 C305 C301 0.5(11) . . . . ?
C303 C304 C305 C310 178.9(9) . . . . ?
C305 C301 C302 Cr30 -61.7(6) . . . . ?
C305 C301 C302 C303 -0.6(9) . . . . ?
C305 C301 C302 C307 177.5(8) . . . . ?
C306 C301 C302 Cr30 119.4(9) . . . . ?
C306 C301 C302 C303 -179.4(8) . . . . ?
C306 C301 C302 C307 -1.4(13) . . . . ?
C306 C301 C305 Cr30 -119.6(9) . . . . ?
C306 C301 C305 C304 178.9(9) . . . . ?
C306 C301 C305 C310 0.5(15) . . . . ?
C307 C302 C303 Cr30 120.0(8) . . . . ?
C307 C302 C303 C304 -177.2(8) . . . . ?
C307 C302 C303 C308 3.9(14) . . . . ?
C308 C303 C304 Cr30 115.2(9) . . . . ?
C308 C303 C304 C305 178.1(9) . . . . ?
C308 C303 C304 C309 -0.7(14) . . . . ?
C309 C304 C305 Cr30 116.6(10) . . . . ?
C309 C304 C305 C301 179.3(9) . . . . ?
C309 C304 C305 C310 -2.4(16) . . . . ?
C311 C312 C313 Cr30 -62.0(5) . . . . ?
C311 C312 C313 C314 -0.4(9) . . . . ?
C311 C312 C313 C318 179.4(8) . . . . ?
C312 C311 C315 Cr30 61.6(5) . . . . ?
C312 C311 C315 C314 -0.4(8) . . . . ?
C312 C311 C315 C320 -177.4(8) . . . . ?
C312 C313 C314 Cr30 -61.8(5) . . . . ?
C312 C313 C314 C315 0.2(9) . . . . ?
C312 C313 C314 C319 -178.0(8) . . . . ?
C313 C314 C315 Cr30 -62.3(5) . . . . ?
C313 C314 C315 C311 0.2(8) . . . . ?
C313 C314 C315 C320 177.2(8) . . . . ?
C315 C311 C312 Cr30 -61.1(5) . . . . ?
C315 C311 C312 C313 0.5(8) . . . . ?
C315 C311 C312 C317 177.8(7) . . . . ?
C316 C311 C312 Cr30 118.9(7) . . . . ?
C316 C311 C312 C313 -179.5(7) . . . . ?
C316 C311 C312 C317 -2.3(12) . . . . ?
C316 C311 C315 Cr30 -118.4(8) . . . . ?
C316 C311 C315 C314 179.6(7) . . . . ?
C316 C311 C315 C320 2.6(13) . . . . ?
C317 C312 C313 Cr30 120.7(8) . . . . ?
C317 C312 C313 C314 -177.7(7) . . . . ?
C317 C312 C313 C318 2.1(13) . . . . ?
C318 C313 C314 Cr30 118.4(9) . . . . ?
C318 C313 C314 C315 -179.7(8) . . . . ?
C318 C313 C314 C319 2.2(14) . . . . ?
C319 C314 C315 Cr30 116.0(8) . . . . ?
C319 C314 C315 C311 178.4(7) . . . . ?
C319 C314 C315 C320 -4.5(13) . . . . ?
Cl1 C401 C402 Cl40 -1.2(11) . . . . ?
Cl1 C401 C402 C403 -179.7(7) . . . . ?
Cl1 C401 C406 C405 -178.4(7) . . . . ?
Cl40 C402 C403 C404 -179.7(6) . . . . ?
C401 C402 C403 C404 -1.2(12) . . . . ?
C402 C401 C406 C405 3.0(13) . . . . ?
C402 C403 C404 C405 1.4(13) . . . . ?
C403 C404 C405 C406 0.7(14) . . . . ?
C404 C405 C406 C401 -2.7(13) . . . . ?
C406 C401 C402 Cl40 177.4(7) . . . . ?
C406 C401 C402 C403 -1.1(14) . . . . ?

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2115714'
loop_
_audit_author_name
_audit_author_address
'Alexey Kuzmin'
;Institute of Solid State Physics Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2021-10-14 deposited with the CCDC.	2021-12-29 downloaded from the CCDC.
;
_vrf_PLAT241_shelx               
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       C302 Check 
RESPONSE: Cryptand cation is disordered due to its spherical shape.
;
_audit_creation_date             2021-10-10
_audit_creation_method           
;
FinalCif V89 by Daniel Kratzert, Freiburg 2021,
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_formula_sum            'C61 H52 N10 Na O17 Ru3 Sn'
_chemical_formula_moiety         'C43 H16 N8 O11 Ru3 Sn, C18 H36 N2 Na O6'
_chemical_formula_weight         1642.01
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_chemical_melting_point          ?
_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:
 C301(H30A,H30B), C302(H30C,H30D), C303(H30E,H30F), C304(H30G,H30H), C305(H30I,
 H30J), C306(H30K,H30L), C307(H30M,H30N), C308(H30O,H30P), C309(H30Q,H30R),
 C310(H31A,H31B), C311(H31C,H31D), C312(H31E,H31F), C313(H31G,H31H), C314(H31I,
 H31J), C315(H31K,H31L), C316(H31M,H31N), C317(H31O,H31P), C318(H31Q,H31R)
2.b Aromatic/amide H refined with riding coordinates:
 C103(H103), C104(H104), C105(H105), C106(H106), C111(H111), C112(H112),
 C113(H113), C114(H114), C119(H119), C120(H120), C121(H121), C122(H122),
 C127(H127), C128(H128), C129(H129), C130(H130)
;
_olex2_submission_special_instructions 'No special instructions were received'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.3563(8)
_cell_length_b                   14.6148(7)
_cell_length_c                   25.1980(12)
_cell_angle_alpha                90
_cell_angle_beta                 96.1460(10)
_cell_angle_gamma                90
_cell_volume                     6355.0(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4085
_cell_measurement_theta_min      3
_cell_measurement_theta_max      32
_exptl_crystal_description       block
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.716
_exptl_crystal_F_000             3268
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    1.173
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.844
_shelx_estimated_absorpt_T_max   0.892
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           
;
 ?
;
_diffrn_ambient_temperature      293(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_radiation_probe          x-ray
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_detector_area_resol_mean 5.2283
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini'
_diffrn_measurement_method       ?
_diffrn_measurement_specimen_support ?
_diffrn_reflns_number            69976
_diffrn_reflns_av_unetI/netI     0.0188
_diffrn_reflns_av_R_equivalents  0.0186
_diffrn_reflns_theta_min         2.360
_diffrn_reflns_theta_max         30.217
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       35
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.938
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             17737
_reflns_number_gt                14674
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS (G. Sheldrick)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0256P)²+16.6619P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         17737
_refine_ls_number_parameters     838
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0368
_refine_ls_wR_factor_ref         0.0941
_refine_ls_wR_factor_gt          0.0814
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_restrained_S_all      1.168
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.246
_refine_diff_density_min         -0.854
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_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
Sn11 Sn 0.36157(2) 0.60773(2) 0.06299(2) 0.02088(5) Uani 1 1 d . . . . .
Ru21 Ru 0.35004(2) 0.66494(2) 0.15900(2) 0.02272(5) Uani 1 1 d . . . . .
Ru22 Ru 0.35803(2) 0.76660(2) 0.25491(2) 0.03076(6) Uani 1 1 d . . . . .
Ru23 Ru 0.32930(2) 0.85977(2) 0.15542(2) 0.03173(6) Uani 1 1 d . . . . .
O201 O 0.17724(16) 0.6818(3) 0.12017(14) 0.0664(10) Uani 1 1 d . . . . .
O202 O 0.32606(19) 0.4764(2) 0.20369(13) 0.0560(8) Uani 1 1 d . . . . .
O203 O 0.52636(13) 0.63904(18) 0.17802(10) 0.0352(5) Uani 1 1 d . . . . .
O204 O 0.18693(19) 0.7074(3) 0.25066(13) 0.0673(10) Uani 1 1 d . . . . .
O205 O 0.4123(2) 0.6030(2) 0.32340(13) 0.0664(10) Uani 1 1 d . . . . .
O206 O 0.52624(17) 0.8256(2) 0.24822(12) 0.0560(8) Uani 1 1 d . . . . .
O207 O 0.34268(17) 0.9253(2) 0.33279(11) 0.0483(7) Uani 1 1 d . . . . .
O208 O 0.2713(2) 0.9321(2) 0.04467(12) 0.0634(9) Uani 1 1 d . . . . .
O209 O 0.48979(17) 0.82483(19) 0.12003(12) 0.0458(7) Uani 1 1 d . . . . .
O210 O 0.1601(2) 0.8805(3) 0.18078(16) 0.0785(12) Uani 1 1 d . . . . .
O211 O 0.3905(3) 1.0352(2) 0.20972(17) 0.0898(15) Uani 1 1 d . . . . .
N101 N 0.47438(14) 0.54953(18) 0.05688(10) 0.0247(5) Uani 1 1 d . . . . .
N102 N 0.45401(15) 0.39805(18) 0.09431(10) 0.0266(5) Uani 1 1 d . . . . .
N103 N 0.33068(14) 0.46514(18) 0.05818(10) 0.0246(5) Uani 1 1 d . . . . .
N104 N 0.19272(15) 0.47581(18) 0.02810(11) 0.0264(5) Uani 1 1 d . . . . .
N105 N 0.25826(15) 0.61745(18) 0.00797(10) 0.0251(5) Uani 1 1 d . . . . .
N106 N 0.28020(17) 0.76390(19) -0.03443(11) 0.0318(6) Uani 1 1 d . . . . .
N107 N 0.40307(15) 0.70169(18) 0.00689(10) 0.0255(5) Uani 1 1 d . . . . .
N108 N 0.54242(15) 0.6847(2) 0.02931(10) 0.0291(6) Uani 1 1 d . . . . .
C101 C 0.53933(17) 0.6017(2) 0.05084(12) 0.0268(6) Uani 1 1 d . . . . .
C102 C 0.60767(18) 0.5514(2) 0.07247(12) 0.0299(7) Uani 1 1 d . . . . .
C103 C 0.68619(19) 0.5731(3) 0.07608(14) 0.0365(8) Uani 1 1 d . . . . .
H103 H 0.703269 0.627885 0.062671 0.044 Uiso 1 1 calc R U . . .
C104 C 0.7379(2) 0.5097(3) 0.10046(16) 0.0451(10) Uani 1 1 d . . . . .
H104 H 0.790634 0.522706 0.103986 0.054 Uiso 1 1 calc R U . . .
C105 C 0.7123(2) 0.4268(3) 0.11983(16) 0.0455(10) Uani 1 1 d . . . . .
H105 H 0.748548 0.385749 0.135880 0.055 Uiso 1 1 calc R U . . .
C106 C 0.6344(2) 0.4042(3) 0.11577(14) 0.0379(8) Uani 1 1 d . . . . .
H106 H 0.617724 0.348715 0.128515 0.046 Uiso 1 1 calc R U . . .
C107 C 0.58182(18) 0.4682(2) 0.09172(12) 0.0301(7) Uani 1 1 d . . . . .
C108 C 0.49801(18) 0.4676(2) 0.08192(11) 0.0263(6) Uani 1 1 d . . . . .
C109 C 0.37809(18) 0.3965(2) 0.08128(12) 0.0256(6) Uani 1 1 d . . . . .
C110 C 0.32955(19) 0.3168(2) 0.08984(12) 0.0262(6) Uani 1 1 d . . . . .
C111 C 0.3464(2) 0.2297(2) 0.11074(13) 0.0342(7) Uani 1 1 d . . . . .
H111 H 0.396688 0.213535 0.123784 0.041 Uiso 1 1 calc R U . . .
C112 C 0.2859(2) 0.1685(2) 0.11142(14) 0.0390(8) Uani 1 1 d . . . . .
H112 H 0.296033 0.110146 0.125177 0.047 Uiso 1 1 calc R U . . .
C113 C 0.2101(2) 0.1917(2) 0.09204(14) 0.0368(8) Uani 1 1 d . . . . .
H113 H 0.170793 0.148760 0.093102 0.044 Uiso 1 1 calc R U . . .
C114 C 0.1927(2) 0.2779(2) 0.07124(13) 0.0301(6) Uani 1 1 d . . . . .
H114 H 0.142306 0.293668 0.058265 0.036 Uiso 1 1 calc R U . . .
C115 C 0.25341(18) 0.3402(2) 0.07044(12) 0.0250(6) Uani 1 1 d . . . . .
C116 C 0.25510(17) 0.4331(2) 0.05101(12) 0.0241(6) Uani 1 1 d . . . . .
C117 C 0.19574(17) 0.5587(2) 0.00672(12) 0.0256(6) Uani 1 1 d . . . . .
C118 C 0.13063(18) 0.6000(2) -0.02495(13) 0.0297(6) Uani 1 1 d . . . . .
C119 C 0.05623(19) 0.5669(3) -0.04080(15) 0.0365(8) Uani 1 1 d . . . . .
H119 H 0.040668 0.509571 -0.029962 0.044 Uiso 1 1 calc R U . . .
C120 C 0.0064(2) 0.6222(3) -0.07316(18) 0.0479(10) Uani 1 1 d . . . . .
H120 H -0.043741 0.602174 -0.083721 0.057 Uiso 1 1 calc R U . . .
C121 C 0.0302(2) 0.7071(3) -0.0902(2) 0.0547(11) Uani 1 1 d . . . . .
H121 H -0.004604 0.743130 -0.111702 0.066 Uiso 1 1 calc R U . . .
C122 C 0.1048(2) 0.7394(3) -0.07561(18) 0.0468(10) Uani 1 1 d . . . . .
H122 H 0.120516 0.795892 -0.087574 0.056 Uiso 1 1 calc R U . . .
C123 C 0.15547(19) 0.6846(2) -0.04252(14) 0.0335(7) Uani 1 1 d . . . . .
C124 C 0.23607(18) 0.6946(2) -0.02220(13) 0.0284(6) Uani 1 1 d . . . . .
C125 C 0.35617(19) 0.7661(2) -0.02180(12) 0.0274(6) Uani 1 1 d . . . . .
C126 C 0.4051(2) 0.8381(2) -0.03894(13) 0.0306(7) Uani 1 1 d . . . . .
C127 C 0.3879(2) 0.9171(2) -0.06866(15) 0.0380(8) Uani 1 1 d . . . . .
H127 H 0.337155 0.931828 -0.081357 0.046 Uiso 1 1 calc R U . . .
C128 C 0.4487(3) 0.9729(3) -0.07865(17) 0.0457(9) Uani 1 1 d . . . . .
H128 H 0.438651 1.026202 -0.098307 0.055 Uiso 1 1 calc R U . . .
C129 C 0.5252(3) 0.9509(3) -0.05982(17) 0.0466(10) Uani 1 1 d . . . . .
H129 H 0.564947 0.990118 -0.067164 0.056 Uiso 1 1 calc R U . . .
C130 C 0.5432(2) 0.8723(3) -0.03058(15) 0.0391(8) Uani 1 1 d . . . . .
H130 H 0.594204 0.858042 -0.018197 0.047 Uiso 1 1 calc R U . . .
C131 C 0.4819(2) 0.8151(2) -0.02026(12) 0.0302(7) Uani 1 1 d . . . . .
C132 C 0.47968(18) 0.7288(2) 0.00782(12) 0.0269(6) Uani 1 1 d . . . . .
C201 C 0.2414(2) 0.6810(3) 0.13651(15) 0.0415(9) Uani 1 1 d . . . . .
C202 C 0.3353(2) 0.5476(3) 0.18674(14) 0.0348(7) Uani 1 1 d . . . . .
C203 C 0.46140(18) 0.6526(2) 0.17206(12) 0.0246(6) Uani 1 1 d . . . . .
C204 C 0.2496(3) 0.7294(3) 0.25024(16) 0.0463(9) Uani 1 1 d . . . . .
C205 C 0.3903(3) 0.6641(3) 0.29856(15) 0.0436(9) Uani 1 1 d . . . . .
C206 C 0.4636(2) 0.8026(3) 0.24805(14) 0.0390(8) Uani 1 1 d . . . . .
C207 C 0.3466(2) 0.8661(3) 0.30419(13) 0.0373(8) Uani 1 1 d . . . . .
C208 C 0.2941(2) 0.9017(3) 0.08483(15) 0.0415(8) Uani 1 1 d . . . . .
C209 C 0.4297(2) 0.8278(2) 0.13493(14) 0.0360(7) Uani 1 1 d . . . . .
C210 C 0.2230(3) 0.8687(3) 0.17361(17) 0.0523(11) Uani 1 1 d . . . . .
C211 C 0.3648(3) 0.9705(3) 0.19013(18) 0.0535(11) Uani 1 1 d . . . . .
Na31 Na 0.87429(9) 0.78426(12) 0.16834(6) 0.0442(4) Uani 1 1 d . . . . .
O301 O 0.9338(2) 0.8234(3) 0.25778(14) 0.0758(12) Uani 1 1 d . . . . .
O302 O 0.9070(3) 0.9541(3) 0.17805(16) 0.0958(15) Uani 1 1 d . . . . .
O303 O 0.9315(3) 0.6215(3) 0.15692(18) 0.0909(15) Uani 1 1 d . . . . .
O304 O 0.9857(2) 0.7791(4) 0.11185(16) 0.0913(15) Uani 1 1 d . . . . .
O305 O 0.7521(2) 0.8012(3) 0.21032(15) 0.0798(13) Uani 1 1 d . . . . .
O306 O 0.76014(16) 0.7775(2) 0.10357(12) 0.0539(8) Uani 1 1 d . . . . .
N301 N 0.8601(6) 0.6552(5) 0.2518(2) 0.131(3) Uani 1 1 d . . . . .
N302 N 0.8670(4) 0.9089(3) 0.0712(2) 0.094(2) Uani 1 1 d . . . . .
C301 C 0.9248(7) 0.6834(6) 0.2957(3) 0.136(4) Uani 1 1 d . . . . .
H30A H 0.901199 0.707358 0.326011 0.164 Uiso 1 1 calc R U . . .
H30B H 0.954444 0.629558 0.307516 0.164 Uiso 1 1 calc R U . . .
C302 C 0.9785(5) 0.7538(7) 0.2773(3) 0.132(4) Uani 1 1 d . . . . .
H30C H 1.014770 0.774338 0.306884 0.159 Uiso 1 1 calc R U . . .
H30D H 1.007576 0.728754 0.249885 0.159 Uiso 1 1 calc R U . . .
C303 C 0.9753(3) 0.9095(6) 0.2580(2) 0.094(3) Uani 1 1 d . . . . .
H30E H 1.020699 0.903062 0.238933 0.113 Uiso 1 1 calc R U . . .
H30F H 0.992178 0.927891 0.294378 0.113 Uiso 1 1 calc R U . . .
C304 C 0.9225(6) 0.9787(5) 0.2318(2) 0.118(3) Uani 1 1 d . . . . .
H30G H 0.874723 0.980754 0.248531 0.141 Uiso 1 1 calc R U . . .
H30H H 0.946388 1.038767 0.234788 0.141 Uiso 1 1 calc R U . . .
C305 C 0.8562(7) 1.0135(5) 0.1453(3) 0.137(4) Uani 1 1 d . . . . .
H30I H 0.863111 1.076284 0.157334 0.164 Uiso 1 1 calc R U . . .
H30J H 0.802685 0.996155 0.147315 0.164 Uiso 1 1 calc R U . . .
C306 C 0.8760(8) 1.0046(5) 0.0893(3) 0.162(5) Uani 1 1 d . . . . .
H30K H 0.842227 1.043716 0.066067 0.194 Uiso 1 1 calc R U . . .
H30L H 0.929007 1.024222 0.087481 0.194 Uiso 1 1 calc R U . . .
C307 C 0.8692(11) 0.5626(6) 0.2293(4) 0.216(9) Uani 1 1 d . . . . .
H30M H 0.875612 0.518725 0.258351 0.259 Uiso 1 1 calc R U . . .
H30N H 0.822168 0.546709 0.206833 0.259 Uiso 1 1 calc R U . . .
C308 C 0.9340(10) 0.5552(6) 0.1985(4) 0.197(8) Uani 1 1 d . . . . .
H30O H 0.981638 0.562737 0.221932 0.236 Uiso 1 1 calc R U . . .
H30P H 0.934468 0.494437 0.182968 0.236 Uiso 1 1 calc R U . . .
C309 C 1.0004(4) 0.6241(6) 0.1316(3) 0.118(4) Uani 1 1 d . . . . .
H30Q H 1.010518 0.564366 0.117085 0.142 Uiso 1 1 calc R U . . .
H30R H 1.043903 0.640483 0.157308 0.142 Uiso 1 1 calc R U . . .
C310 C 0.9909(3) 0.6923(6) 0.0886(3) 0.107(3) Uani 1 1 d . . . . .
H31A H 1.034840 0.690189 0.067862 0.129 Uiso 1 1 calc R U . . .
H31B H 0.944268 0.679612 0.064980 0.129 Uiso 1 1 calc R U . . .
C311 C 0.9986(5) 0.8587(7) 0.0769(3) 0.130(4) Uani 1 1 d . . . . .
H31C H 1.012454 0.911972 0.098857 0.156 Uiso 1 1 calc R U . . .
H31D H 1.041198 0.845487 0.056174 0.156 Uiso 1 1 calc R U . . .
C312 C 0.9288(5) 0.8787(6) 0.0408(3) 0.118(3) Uani 1 1 d . . . . .
H31E H 0.939989 0.926117 0.015789 0.142 Uiso 1 1 calc R U . . .
H31F H 0.912599 0.824267 0.020597 0.142 Uiso 1 1 calc R U . . .
C313 C 0.7824(7) 0.6667(8) 0.2679(3) 0.152(5) Uani 1 1 d . . . . .
H31G H 0.782237 0.647484 0.304761 0.183 Uiso 1 1 calc R U . . .
H31H H 0.746465 0.627906 0.246001 0.183 Uiso 1 1 calc R U . . .
C314 C 0.7553(5) 0.7669(7) 0.2623(3) 0.115(3) Uani 1 1 d . . . . .
H31I H 0.704216 0.771810 0.274308 0.138 Uiso 1 1 calc R U . . .
H31J H 0.790267 0.804758 0.285495 0.138 Uiso 1 1 calc R U . . .
C315 C 0.6852(3) 0.7691(6) 0.1755(3) 0.103(3) Uani 1 1 d . . . . .
H31K H 0.637566 0.788878 0.188921 0.124 Uiso 1 1 calc R U . . .
H31L H 0.685143 0.702771 0.173591 0.124 Uiso 1 1 calc R U . . .
C316 C 0.6920(3) 0.8096(5) 0.1217(2) 0.090(2) Uani 1 1 d . . . . .
H31M H 0.647700 0.791977 0.096983 0.109 Uiso 1 1 calc R U . . .
H31N H 0.693175 0.875862 0.124033 0.109 Uiso 1 1 calc R U . . .
C317 C 0.7684(3) 0.7988(4) 0.04944(18) 0.0598(12) Uani 1 1 d . . . . .
H31O H 0.719631 0.787356 0.027857 0.072 Uiso 1 1 calc R U . . .
H31P H 0.807210 0.758937 0.036781 0.072 Uiso 1 1 calc R U . . .
C318 C 0.7905(5) 0.8917(4) 0.0430(2) 0.101(3) Uani 1 1 d . . . . .
H31Q H 0.752825 0.931843 0.056761 0.121 Uiso 1 1 calc R U . . .
H31R H 0.791316 0.904997 0.005310 0.121 Uiso 1 1 calc R U . . .


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
Sn11 Ru21 2.5875(3) . ?
Sn11 N101 2.155(2) . ?
Sn11 N103 2.152(3) . ?
Sn11 N105 2.151(2) . ?
Sn11 N107 2.150(3) . ?
Ru21 Ru22 2.8277(4) . ?
Ru21 Ru23 2.8702(4) . ?
Ru21 C201 1.924(4) . ?
Ru21 C202 1.880(4) . ?
Ru21 C203 1.934(3) . ?
Ru22 Ru23 2.8496(4) . ?
Ru22 C204 1.951(4) . ?
Ru22 C205 1.907(4) . ?
Ru22 C206 1.931(4) . ?
Ru22 C207 1.936(4) . ?
Ru23 C208 1.918(4) . ?
Ru23 C209 1.927(4) . ?
Ru23 C210 1.952(5) . ?
Ru23 C211 1.910(4) . ?
O201 C201 1.145(4) . ?
O202 C202 1.142(4) . ?
O203 C203 1.139(4) . ?
O204 C204 1.135(5) . ?
O205 C205 1.133(5) . ?
O206 C206 1.138(5) . ?
O207 C207 1.133(5) . ?
O208 C208 1.137(5) . ?
O209 C209 1.147(5) . ?
O210 C210 1.139(5) . ?
O211 C211 1.136(5) . ?
N101 C101 1.383(4) . ?
N101 C108 1.395(4) . ?
N102 C108 1.328(4) . ?
N102 C109 1.324(4) . ?
N103 C109 1.386(4) . ?
N103 C116 1.387(4) . ?
N104 C116 1.327(4) . ?
N104 C117 1.329(4) . ?
N105 C117 1.382(4) . ?
N105 C124 1.391(4) . ?
N106 C124 1.326(4) . ?
N106 C125 1.323(4) . ?
N107 C125 1.395(4) . ?
N107 C132 1.385(4) . ?
N108 C101 1.332(4) . ?
N108 C132 1.330(4) . ?
C101 C102 1.451(4) . ?
C102 C103 1.393(4) . ?
C102 C107 1.401(5) . ?
C103 H103 0.9300 . ?
C103 C104 1.386(6) . ?
C104 H104 0.9300 . ?
C104 C105 1.396(6) . ?
C105 H105 0.9300 . ?
C105 C106 1.385(5) . ?
C106 H106 0.9300 . ?
C106 C107 1.399(5) . ?
C107 C108 1.449(4) . ?
C109 C110 1.467(4) . ?
C110 C111 1.396(4) . ?
C110 C115 1.401(4) . ?
C111 H111 0.9300 . ?
C111 C112 1.381(5) . ?
C112 H112 0.9300 . ?
C112 C113 1.395(6) . ?
C113 H113 0.9300 . ?
C113 C114 1.385(5) . ?
C114 H114 0.9300 . ?
C114 C115 1.394(4) . ?
C115 C116 1.444(4) . ?
C117 C118 1.444(4) . ?
C118 C119 1.397(5) . ?
C118 C123 1.398(5) . ?
C119 H119 0.9300 . ?
C119 C120 1.384(5) . ?
C120 H120 0.9300 . ?
C120 C121 1.390(6) . ?
C121 H121 0.9300 . ?
C121 C122 1.390(6) . ?
C122 H122 0.9300 . ?
C122 C123 1.398(5) . ?
C123 C124 1.445(4) . ?
C125 C126 1.447(4) . ?
C126 C127 1.391(5) . ?
C126 C131 1.407(5) . ?
C127 H127 0.9300 . ?
C127 C128 1.377(5) . ?
C128 H128 0.9300 . ?
C128 C129 1.399(6) . ?
C129 H129 0.9300 . ?
C129 C130 1.382(6) . ?
C130 H130 0.9300 . ?
C130 C131 1.400(5) . ?
C131 C132 1.448(5) . ?
Na31 O301 2.445(4) . ?
Na31 O302 2.553(5) . ?
Na31 O303 2.606(4) . ?
Na31 O304 2.523(4) . ?
Na31 O305 2.482(4) . ?
Na31 O306 2.430(3) . ?
Na31 N301 2.854(6) . ?
Na31 N302 3.043(5) . ?
O301 C302 1.341(9) . ?
O301 C303 1.449(8) . ?
O302 C304 1.398(7) . ?
O302 C305 1.433(9) . ?
O303 C308 1.424(11) . ?
O303 C309 1.415(9) . ?
O304 C310 1.404(9) . ?
O304 C311 1.490(10) . ?
O305 C314 1.397(8) . ?
O305 C315 1.455(6) . ?
O306 C316 1.394(6) . ?
O306 C317 1.421(6) . ?
N301 C301 1.545(12) . ?
N301 C307 1.483(12) . ?
N301 C313 1.460(13) . ?
N302 C306 1.475(8) . ?
N302 C312 1.452(10) . ?
N302 C318 1.459(9) . ?
C301 H30A 0.9700 . ?
C301 H30B 0.9700 . ?
C301 C302 1.495(13) . ?
C302 H30C 0.9700 . ?
C302 H30D 0.9700 . ?
C303 H30E 0.9700 . ?
C303 H30F 0.9700 . ?
C303 C304 1.474(11) . ?
C304 H30G 0.9700 . ?
C304 H30H 0.9700 . ?
C305 H30I 0.9700 . ?
C305 H30J 0.9700 . ?
C305 C306 1.492(10) . ?
C306 H30K 0.9700 . ?
C306 H30L 0.9700 . ?
C307 H30M 0.9700 . ?
C307 H30N 0.9700 . ?
C307 C308 1.44(2) . ?
C308 H30O 0.9700 . ?
C308 H30P 0.9700 . ?
C309 H30Q 0.9700 . ?
C309 H30R 0.9700 . ?
C309 C310 1.470(12) . ?
C310 H31A 0.9700 . ?
C310 H31B 0.9700 . ?
C311 H31C 0.9700 . ?
C311 H31D 0.9700 . ?
C311 C312 1.464(12) . ?
C312 H31E 0.9700 . ?
C312 H31F 0.9700 . ?
C313 H31G 0.9700 . ?
C313 H31H 0.9700 . ?
C313 C314 1.541(14) . ?
C314 H31I 0.9700 . ?
C314 H31J 0.9700 . ?
C315 H31K 0.9700 . ?
C315 H31L 0.9700 . ?
C315 C316 1.498(10) . ?
C316 H31M 0.9700 . ?
C316 H31N 0.9700 . ?
C317 H31O 0.9700 . ?
C317 H31P 0.9700 . ?
C317 C318 1.426(8) . ?
C318 H31Q 0.9700 . ?
C318 H31R 0.9700 . ?

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
N101 Sn11 Ru21 110.86(7) . . ?
N103 Sn11 Ru21 108.78(7) . . ?
N103 Sn11 N101 80.59(10) . . ?
N105 Sn11 Ru21 116.03(7) . . ?
N105 Sn11 N101 132.93(10) . . ?
N105 Sn11 N103 80.92(9) . . ?
N107 Sn11 Ru21 118.25(7) . . ?
N107 Sn11 N101 80.46(10) . . ?
N107 Sn11 N103 132.89(10) . . ?
N107 Sn11 N105 81.30(10) . . ?
Sn11 Ru21 Ru22 165.299(13) . . ?
Sn11 Ru21 Ru23 108.254(11) . . ?
Ru22 Ru21 Ru23 60.009(9) . . ?
C201 Ru21 Sn11 86.31(11) . . ?
C201 Ru21 Ru22 98.30(11) . . ?
C201 Ru21 Ru23 75.76(13) . . ?
C201 Ru21 C203 172.49(15) . . ?
C202 Ru21 Sn11 94.59(11) . . ?
C202 Ru21 Ru22 99.08(11) . . ?
C202 Ru21 Ru23 153.53(11) . . ?
C202 Ru21 C201 93.02(17) . . ?
C202 Ru21 C203 91.42(14) . . ?
C203 Ru21 Sn11 87.31(9) . . ?
C203 Ru21 Ru22 86.96(9) . . ?
C203 Ru21 Ru23 102.58(9) . . ?
Ru21 Ru22 Ru23 60.736(9) . . ?
C204 Ru22 Ru21 80.99(12) . . ?
C204 Ru22 Ru23 90.18(12) . . ?
C205 Ru22 Ru21 93.70(11) . . ?
C205 Ru22 Ru23 153.61(11) . . ?
C205 Ru22 C204 92.16(19) . . ?
C205 Ru22 C206 92.48(18) . . ?
C205 Ru22 C207 105.32(16) . . ?
C206 Ru22 Ru21 91.54(10) . . ?
C206 Ru22 Ru23 82.49(12) . . ?
C206 Ru22 C204 171.45(16) . . ?
C206 Ru22 C207 90.94(16) . . ?
C207 Ru22 Ru21 160.69(11) . . ?
C207 Ru22 Ru23 100.67(11) . . ?
C207 Ru22 C204 94.75(17) . . ?
Ru22 Ru23 Ru21 59.255(9) . . ?
C208 Ru23 Ru21 111.86(12) . . ?
C208 Ru23 Ru22 167.64(13) . . ?
C208 Ru23 C209 92.05(16) . . ?
C208 Ru23 C210 88.95(18) . . ?
C209 Ru23 Ru21 69.74(10) . . ?
C209 Ru23 Ru22 92.39(10) . . ?
C209 Ru23 C210 169.53(18) . . ?
C210 Ru23 Ru21 100.23(15) . . ?
C210 Ru23 Ru22 84.62(13) . . ?
C211 Ru23 Ru21 142.47(12) . . ?
C211 Ru23 Ru22 89.12(13) . . ?
C211 Ru23 C208 102.06(17) . . ?
C211 Ru23 C209 94.11(19) . . ?
C211 Ru23 C210 95.9(2) . . ?
C101 N101 Sn11 123.2(2) . . ?
C101 N101 C108 108.6(3) . . ?
C108 N101 Sn11 122.1(2) . . ?
C109 N102 C108 122.5(3) . . ?
C109 N103 Sn11 123.0(2) . . ?
C109 N103 C116 108.7(3) . . ?
C116 N103 Sn11 124.1(2) . . ?
C116 N104 C117 122.7(3) . . ?
C117 N105 Sn11 124.9(2) . . ?
C117 N105 C124 108.7(2) . . ?
C124 N105 Sn11 124.7(2) . . ?
C125 N106 C124 123.3(3) . . ?
C125 N107 Sn11 123.6(2) . . ?
C132 N107 Sn11 124.1(2) . . ?
C132 N107 C125 108.7(3) . . ?
C132 N108 C101 122.7(3) . . ?
N101 C101 C102 108.8(3) . . ?
N108 C101 N101 128.0(3) . . ?
N108 C101 C102 123.2(3) . . ?
C103 C102 C101 131.6(3) . . ?
C103 C102 C107 121.5(3) . . ?
C107 C102 C101 106.9(3) . . ?
C102 C103 H103 121.3 . . ?
C104 C103 C102 117.3(4) . . ?
C104 C103 H103 121.3 . . ?
C103 C104 H104 119.3 . . ?
C103 C104 C105 121.3(3) . . ?
C105 C104 H104 119.3 . . ?
C104 C105 H105 119.2 . . ?
C106 C105 C104 121.7(4) . . ?
C106 C105 H105 119.2 . . ?
C105 C106 H106 121.3 . . ?
C105 C106 C107 117.3(4) . . ?
C107 C106 H106 121.3 . . ?
C102 C107 C108 107.4(3) . . ?
C106 C107 C102 120.8(3) . . ?
C106 C107 C108 131.8(3) . . ?
N101 C108 C107 108.2(3) . . ?
N102 C108 N101 127.9(3) . . ?
N102 C108 C107 123.8(3) . . ?
N102 C109 N103 128.5(3) . . ?
N102 C109 C110 123.3(3) . . ?
N103 C109 C110 108.2(3) . . ?
C111 C110 C109 132.7(3) . . ?
C111 C110 C115 120.4(3) . . ?
C115 C110 C109 106.9(3) . . ?
C110 C111 H111 121.1 . . ?
C112 C111 C110 117.8(3) . . ?
C112 C111 H111 121.1 . . ?
C111 C112 H112 119.1 . . ?
C111 C112 C113 121.8(3) . . ?
C113 C112 H112 119.1 . . ?
C112 C113 H113 119.6 . . ?
C114 C113 C112 120.8(3) . . ?
C114 C113 H113 119.6 . . ?
C113 C114 H114 121.1 . . ?
C113 C114 C115 117.7(3) . . ?
C115 C114 H114 121.1 . . ?
C110 C115 C116 107.1(3) . . ?
C114 C115 C110 121.4(3) . . ?
C114 C115 C116 131.4(3) . . ?
N103 C116 C115 109.1(3) . . ?
N104 C116 N103 127.9(3) . . ?
N104 C116 C115 123.0(3) . . ?
N104 C117 N105 128.5(3) . . ?
N104 C117 C118 122.8(3) . . ?
N105 C117 C118 108.6(3) . . ?
C119 C118 C117 131.2(3) . . ?
C119 C118 C123 121.5(3) . . ?
C123 C118 C117 107.2(3) . . ?
C118 C119 H119 121.1 . . ?
C120 C119 C118 117.8(4) . . ?
C120 C119 H119 121.1 . . ?
C119 C120 H120 119.5 . . ?
C119 C120 C121 121.1(4) . . ?
C121 C120 H120 119.5 . . ?
C120 C121 H121 119.3 . . ?
C122 C121 C120 121.3(4) . . ?
C122 C121 H121 119.3 . . ?
C121 C122 H122 120.9 . . ?
C121 C122 C123 118.2(4) . . ?
C123 C122 H122 120.9 . . ?
C118 C123 C124 107.3(3) . . ?
C122 C123 C118 120.0(3) . . ?
C122 C123 C124 132.7(3) . . ?
N105 C124 C123 108.2(3) . . ?
N106 C124 N105 127.8(3) . . ?
N106 C124 C123 123.8(3) . . ?
N106 C125 N107 128.2(3) . . ?
N106 C125 C126 123.2(3) . . ?
N107 C125 C126 108.5(3) . . ?
C127 C126 C125 131.8(3) . . ?
C127 C126 C131 121.3(3) . . ?
C131 C126 C125 106.9(3) . . ?
C126 C127 H127 121.1 . . ?
C128 C127 C126 117.8(4) . . ?
C128 C127 H127 121.1 . . ?
C127 C128 H128 119.3 . . ?
C127 C128 C129 121.4(4) . . ?
C129 C128 H128 119.3 . . ?
C128 C129 H129 119.2 . . ?
C130 C129 C128 121.6(4) . . ?
C130 C129 H129 119.2 . . ?
C129 C130 H130 121.2 . . ?
C129 C130 C131 117.6(4) . . ?
C131 C130 H130 121.2 . . ?
C126 C131 C132 107.3(3) . . ?
C130 C131 C126 120.4(3) . . ?
C130 C131 C132 132.2(3) . . ?
N107 C132 C131 108.5(3) . . ?
N108 C132 N107 127.6(3) . . ?
N108 C132 C131 123.9(3) . . ?
O201 C201 Ru21 172.5(4) . . ?
O202 C202 Ru21 179.7(4) . . ?
O203 C203 Ru21 174.9(3) . . ?
O204 C204 Ru22 176.0(4) . . ?
O205 C205 Ru22 177.0(4) . . ?
O206 C206 Ru22 174.5(3) . . ?
O207 C207 Ru22 177.3(3) . . ?
O208 C208 Ru23 175.0(4) . . ?
O209 C209 Ru23 167.7(3) . . ?
O210 C210 Ru23 173.5(5) . . ?
O211 C211 Ru23 175.6(5) . . ?
O301 Na31 O302 67.43(16) . . ?
O301 Na31 O303 100.79(14) . . ?
O301 Na31 O304 104.67(14) . . ?
O301 Na31 O305 83.10(13) . . ?
O301 Na31 N301 62.42(19) . . ?
O301 Na31 N302 125.35(16) . . ?
O302 Na31 O303 144.61(18) . . ?
O302 Na31 N301 127.43(17) . . ?
O302 Na31 N302 58.98(13) . . ?
O303 Na31 N301 62.7(2) . . ?
O303 Na31 N302 116.17(17) . . ?
O304 Na31 O302 84.66(18) . . ?
O304 Na31 O303 65.56(19) . . ?
O304 Na31 N301 121.9(3) . . ?
O304 Na31 N302 62.10(19) . . ?
O305 Na31 O302 93.07(17) . . ?
O305 Na31 O303 119.41(19) . . ?
O305 Na31 O304 170.23(17) . . ?
O305 Na31 N301 66.8(2) . . ?
O305 Na31 N302 108.64(18) . . ?
O306 Na31 O301 149.58(13) . . ?
O306 Na31 O302 105.12(16) . . ?
O306 Na31 O303 100.46(13) . . ?
O306 Na31 O304 103.84(13) . . ?
O306 Na31 O305 67.53(12) . . ?
O306 Na31 N301 109.8(2) . . ?
O306 Na31 N302 61.54(15) . . ?
N301 Na31 N302 171.3(2) . . ?
C302 O301 Na31 109.4(4) . . ?
C302 O301 C303 112.9(6) . . ?
C303 O301 Na31 111.6(3) . . ?
C304 O302 Na31 111.1(4) . . ?
C304 O302 C305 116.4(6) . . ?
C305 O302 Na31 114.6(4) . . ?
C308 O303 Na31 121.5(6) . . ?
C309 O303 Na31 112.1(4) . . ?
C309 O303 C308 112.9(8) . . ?
C310 O304 Na31 110.4(4) . . ?
C310 O304 C311 116.0(6) . . ?
C311 O304 Na31 118.8(5) . . ?
C314 O305 Na31 114.4(4) . . ?
C314 O305 C315 113.4(5) . . ?
C315 O305 Na31 112.0(3) . . ?
C316 O306 Na31 115.2(3) . . ?
C316 O306 C317 114.6(4) . . ?
C317 O306 Na31 118.5(3) . . ?
C301 N301 Na31 103.8(5) . . ?
C307 N301 Na31 107.5(5) . . ?
C307 N301 C301 114.7(9) . . ?
C313 N301 Na31 106.6(5) . . ?
C313 N301 C301 113.1(7) . . ?
C313 N301 C307 110.5(11) . . ?
C306 N302 Na31 108.9(4) . . ?
C312 N302 Na31 105.9(5) . . ?
C312 N302 C306 113.1(7) . . ?
C312 N302 C318 112.1(5) . . ?
C318 N302 Na31 104.3(4) . . ?
C318 N302 C306 112.0(7) . . ?
N301 C301 H30A 109.0 . . ?
N301 C301 H30B 109.0 . . ?
H30A C301 H30B 107.8 . . ?
C302 C301 N301 113.0(6) . . ?
C302 C301 H30A 109.0 . . ?
C302 C301 H30B 109.0 . . ?
O301 C302 C301 106.3(7) . . ?
O301 C302 H30C 110.5 . . ?
O301 C302 H30D 110.5 . . ?
C301 C302 H30C 110.5 . . ?
C301 C302 H30D 110.5 . . ?
H30C C302 H30D 108.7 . . ?
O301 C303 H30E 110.1 . . ?
O301 C303 H30F 110.1 . . ?
O301 C303 C304 108.0(5) . . ?
H30E C303 H30F 108.4 . . ?
C304 C303 H30E 110.1 . . ?
C304 C303 H30F 110.1 . . ?
O302 C304 C303 107.7(7) . . ?
O302 C304 H30G 110.2 . . ?
O302 C304 H30H 110.2 . . ?
C303 C304 H30G 110.2 . . ?
C303 C304 H30H 110.2 . . ?
H30G C304 H30H 108.5 . . ?
O302 C305 H30I 110.2 . . ?
O302 C305 H30J 110.2 . . ?
O302 C305 C306 107.6(8) . . ?
H30I C305 H30J 108.5 . . ?
C306 C305 H30I 110.2 . . ?
C306 C305 H30J 110.2 . . ?
N302 C306 C305 110.4(6) . . ?
N302 C306 H30K 109.6 . . ?
N302 C306 H30L 109.6 . . ?
C305 C306 H30K 109.6 . . ?
C305 C306 H30L 109.6 . . ?
H30K C306 H30L 108.1 . . ?
N301 C307 H30M 108.9 . . ?
N301 C307 H30N 108.9 . . ?
H30M C307 H30N 107.7 . . ?
C308 C307 N301 113.3(11) . . ?
C308 C307 H30M 108.9 . . ?
C308 C307 H30N 108.9 . . ?
O303 C308 C307 112.5(9) . . ?
O303 C308 H30O 109.1 . . ?
O303 C308 H30P 109.1 . . ?
C307 C308 H30O 109.1 . . ?
C307 C308 H30P 109.1 . . ?
H30O C308 H30P 107.8 . . ?
O303 C309 H30Q 110.0 . . ?
O303 C309 H30R 110.0 . . ?
O303 C309 C310 108.5(5) . . ?
H30Q C309 H30R 108.4 . . ?
C310 C309 H30Q 110.0 . . ?
C310 C309 H30R 110.0 . . ?
O304 C310 C309 108.2(5) . . ?
O304 C310 H31A 110.1 . . ?
O304 C310 H31B 110.1 . . ?
C309 C310 H31A 110.1 . . ?
C309 C310 H31B 110.1 . . ?
H31A C310 H31B 108.4 . . ?
O304 C311 H31C 109.5 . . ?
O304 C311 H31D 109.5 . . ?
H31C C311 H31D 108.0 . . ?
C312 C311 O304 110.9(5) . . ?
C312 C311 H31C 109.5 . . ?
C312 C311 H31D 109.5 . . ?
N302 C312 C311 110.0(6) . . ?
N302 C312 H31E 109.7 . . ?
N302 C312 H31F 109.7 . . ?
C311 C312 H31E 109.7 . . ?
C311 C312 H31F 109.7 . . ?
H31E C312 H31F 108.2 . . ?
N301 C313 H31G 109.3 . . ?
N301 C313 H31H 109.3 . . ?
N301 C313 C314 111.4(7) . . ?
H31G C313 H31H 108.0 . . ?
C314 C313 H31G 109.3 . . ?
C314 C313 H31H 109.3 . . ?
O305 C314 C313 114.1(6) . . ?
O305 C314 H31I 108.7 . . ?
O305 C314 H31J 108.7 . . ?
C313 C314 H31I 108.7 . . ?
C313 C314 H31J 108.7 . . ?
H31I C314 H31J 107.6 . . ?
O305 C315 H31K 110.4 . . ?
O305 C315 H31L 110.4 . . ?
O305 C315 C316 106.5(5) . . ?
H31K C315 H31L 108.6 . . ?
C316 C315 H31K 110.4 . . ?
C316 C315 H31L 110.4 . . ?
O306 C316 C315 108.3(5) . . ?
O306 C316 H31M 110.0 . . ?
O306 C316 H31N 110.0 . . ?
C315 C316 H31M 110.0 . . ?
C315 C316 H31N 110.0 . . ?
H31M C316 H31N 108.4 . . ?
O306 C317 H31O 109.2 . . ?
O306 C317 H31P 109.2 . . ?
O306 C317 C318 112.0(4) . . ?
H31O C317 H31P 107.9 . . ?
C318 C317 H31O 109.2 . . ?
C318 C317 H31P 109.2 . . ?
N302 C318 H31Q 109.6 . . ?
N302 C318 H31R 109.6 . . ?
C317 C318 N302 110.5(5) . . ?
C317 C318 H31Q 109.6 . . ?
C317 C318 H31R 109.6 . . ?
H31Q C318 H31R 108.1 . . ?

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
Sn11 N101 C101 N108 -26.3(4) . . . . ?
Sn11 N101 C101 C102 153.5(2) . . . . ?
Sn11 N101 C108 N102 27.7(4) . . . . ?
Sn11 N101 C108 C107 -153.8(2) . . . . ?
Sn11 N103 C109 N102 -22.9(4) . . . . ?
Sn11 N103 C109 C110 157.12(19) . . . . ?
Sn11 N103 C116 N104 25.6(4) . . . . ?
Sn11 N103 C116 C115 -157.29(19) . . . . ?
Sn11 N105 C117 N104 -17.8(5) . . . . ?
Sn11 N105 C117 C118 164.9(2) . . . . ?
Sn11 N105 C124 N106 19.9(5) . . . . ?
Sn11 N105 C124 C123 -164.5(2) . . . . ?
Sn11 N107 C125 N106 -24.3(5) . . . . ?
Sn11 N107 C125 C126 158.3(2) . . . . ?
Sn11 N107 C132 N108 23.3(4) . . . . ?
Sn11 N107 C132 C131 -158.0(2) . . . . ?
N101 C101 C102 C103 179.9(3) . . . . ?
N101 C101 C102 C107 -0.2(3) . . . . ?
N102 C109 C110 C111 -1.0(5) . . . . ?
N102 C109 C110 C115 -179.0(3) . . . . ?
N103 C109 C110 C111 179.0(3) . . . . ?
N103 C109 C110 C115 1.0(3) . . . . ?
N104 C117 C118 C119 -1.5(6) . . . . ?
N104 C117 C118 C123 -177.6(3) . . . . ?
N105 C117 C118 C119 176.0(4) . . . . ?
N105 C117 C118 C123 -0.1(4) . . . . ?
N106 C125 C126 C127 1.9(6) . . . . ?
N106 C125 C126 C131 -177.1(3) . . . . ?
N107 C125 C126 C127 179.4(3) . . . . ?
N107 C125 C126 C131 0.4(4) . . . . ?
N108 C101 C102 C103 -0.3(5) . . . . ?
N108 C101 C102 C107 179.6(3) . . . . ?
C101 N101 C108 N102 -178.9(3) . . . . ?
C101 N101 C108 C107 -0.4(3) . . . . ?
C101 N108 C132 N107 4.5(5) . . . . ?
C101 N108 C132 C131 -174.0(3) . . . . ?
C101 C102 C103 C104 178.7(3) . . . . ?
C101 C102 C107 C106 -179.3(3) . . . . ?
C101 C102 C107 C108 0.0(3) . . . . ?
C102 C103 C104 C105 1.0(5) . . . . ?
C102 C107 C108 N101 0.2(3) . . . . ?
C102 C107 C108 N102 178.8(3) . . . . ?
C103 C102 C107 C106 0.6(5) . . . . ?
C103 C102 C107 C108 179.9(3) . . . . ?
C103 C104 C105 C106 -0.2(6) . . . . ?
C104 C105 C106 C107 -0.5(6) . . . . ?
C105 C106 C107 C102 0.3(5) . . . . ?
C105 C106 C107 C108 -178.9(3) . . . . ?
C106 C107 C108 N101 179.5(3) . . . . ?
C106 C107 C108 N102 -2.0(5) . . . . ?
C107 C102 C103 C104 -1.2(5) . . . . ?
C108 N101 C101 N108 -179.4(3) . . . . ?
C108 N101 C101 C102 0.4(3) . . . . ?
C108 N102 C109 N103 -6.3(5) . . . . ?
C108 N102 C109 C110 173.8(3) . . . . ?
C109 N102 C108 N101 3.5(5) . . . . ?
C109 N102 C108 C107 -174.8(3) . . . . ?
C109 N103 C116 N104 -176.8(3) . . . . ?
C109 N103 C116 C115 0.3(3) . . . . ?
C109 C110 C111 C112 -177.7(3) . . . . ?
C109 C110 C115 C114 178.2(3) . . . . ?
C109 C110 C115 C116 -0.8(3) . . . . ?
C110 C111 C112 C113 0.0(5) . . . . ?
C110 C115 C116 N103 0.3(3) . . . . ?
C110 C115 C116 N104 177.6(3) . . . . ?
C111 C110 C115 C114 -0.2(5) . . . . ?
C111 C110 C115 C116 -179.1(3) . . . . ?
C111 C112 C113 C114 0.0(5) . . . . ?
C112 C113 C114 C115 0.0(5) . . . . ?
C113 C114 C115 C110 0.1(5) . . . . ?
C113 C114 C115 C116 178.8(3) . . . . ?
C114 C115 C116 N103 -178.5(3) . . . . ?
C114 C115 C116 N104 -1.2(5) . . . . ?
C115 C110 C111 C112 0.1(5) . . . . ?
C116 N103 C109 N102 179.2(3) . . . . ?
C116 N103 C109 C110 -0.8(3) . . . . ?
C116 N104 C117 N105 -6.3(5) . . . . ?
C116 N104 C117 C118 170.7(3) . . . . ?
C117 N104 C116 N103 2.0(5) . . . . ?
C117 N104 C116 C115 -174.8(3) . . . . ?
C117 N105 C124 N106 -174.5(3) . . . . ?
C117 N105 C124 C123 1.1(4) . . . . ?
C117 C118 C119 C120 -177.8(4) . . . . ?
C117 C118 C123 C122 178.2(4) . . . . ?
C117 C118 C123 C124 0.8(4) . . . . ?
C118 C119 C120 C121 1.2(6) . . . . ?
C118 C123 C124 N105 -1.2(4) . . . . ?
C118 C123 C124 N106 174.7(3) . . . . ?
C119 C118 C123 C122 1.7(6) . . . . ?
C119 C118 C123 C124 -175.7(3) . . . . ?
C119 C120 C121 C122 0.4(8) . . . . ?
C120 C121 C122 C123 -1.0(7) . . . . ?
C121 C122 C123 C118 0.0(6) . . . . ?
C121 C122 C123 C124 176.6(4) . . . . ?
C122 C123 C124 N105 -178.2(4) . . . . ?
C122 C123 C124 N106 -2.3(7) . . . . ?
C123 C118 C119 C120 -2.2(6) . . . . ?
C124 N105 C117 N104 176.7(3) . . . . ?
C124 N105 C117 C118 -0.7(4) . . . . ?
C124 N106 C125 N107 -2.3(5) . . . . ?
C124 N106 C125 C126 174.7(3) . . . . ?
C125 N106 C124 N105 4.8(6) . . . . ?
C125 N106 C124 C123 -170.2(3) . . . . ?
C125 N107 C132 N108 -177.3(3) . . . . ?
C125 N107 C132 C131 1.4(3) . . . . ?
C125 C126 C127 C128 -179.7(4) . . . . ?
C125 C126 C131 C130 -179.9(3) . . . . ?
C125 C126 C131 C132 0.4(3) . . . . ?
C126 C127 C128 C129 0.3(6) . . . . ?
C126 C131 C132 N107 -1.1(3) . . . . ?
C126 C131 C132 N108 177.6(3) . . . . ?
C127 C126 C131 C130 1.0(5) . . . . ?
C127 C126 C131 C132 -178.7(3) . . . . ?
C127 C128 C129 C130 0.2(6) . . . . ?
C128 C129 C130 C131 -0.1(6) . . . . ?
C129 C130 C131 C126 -0.5(5) . . . . ?
C129 C130 C131 C132 179.1(4) . . . . ?
C130 C131 C132 N107 179.2(3) . . . . ?
C130 C131 C132 N108 -2.0(6) . . . . ?
C131 C126 C127 C128 -0.8(5) . . . . ?
C132 N107 C125 N106 176.3(3) . . . . ?
C132 N107 C125 C126 -1.1(3) . . . . ?
C132 N108 C101 N101 -2.8(5) . . . . ?
C132 N108 C101 C102 177.4(3) . . . . ?
Na31 O301 C302 C301 -78.2(6) . . . . ?
Na31 O301 C303 C304 51.8(5) . . . . ?
Na31 O302 C304 C303 46.4(7) . . . . ?
Na31 O302 C305 C306 -74.6(8) . . . . ?
Na31 O303 C308 C307 33.5(13) . . . . ?
Na31 O303 C309 C310 -40.2(6) . . . . ?
Na31 O304 C310 C309 -57.9(5) . . . . ?
Na31 O304 C311 C312 -55.7(8) . . . . ?
Na31 O305 C314 C313 -53.8(8) . . . . ?
Na31 O305 C315 C316 -47.0(6) . . . . ?
Na31 O306 C316 C315 -46.6(6) . . . . ?
Na31 O306 C317 C318 -64.5(6) . . . . ?
Na31 N301 C301 C302 -9.5(9) . . . . ?
Na31 N301 C307 C308 46.6(12) . . . . ?
Na31 N301 C313 C314 -32.7(8) . . . . ?
Na31 N302 C306 C305 -21.1(11) . . . . ?
Na31 N302 C312 C311 -41.9(7) . . . . ?
Na31 N302 C318 C317 -33.2(6) . . . . ?
O301 C303 C304 O302 -66.3(7) . . . . ?
O302 C305 C306 N302 58.8(11) . . . . ?
O303 C309 C310 O304 66.6(6) . . . . ?
O304 C311 C312 N302 65.6(9) . . . . ?
O305 C315 C316 O306 61.5(6) . . . . ?
O306 C317 C318 N302 64.0(7) . . . . ?
N301 C301 C302 O301 54.1(9) . . . . ?
N301 C307 C308 O303 -54.8(14) . . . . ?
N301 C313 C314 O305 60.0(10) . . . . ?
C301 N301 C307 C308 -68.3(11) . . . . ?
C301 N301 C313 C314 80.7(8) . . . . ?
C302 O301 C303 C304 175.4(6) . . . . ?
C303 O301 C302 C301 156.9(5) . . . . ?
C304 O302 C305 C306 153.3(7) . . . . ?
C305 O302 C304 C303 -179.9(7) . . . . ?
C306 N302 C312 C311 77.3(9) . . . . ?
C306 N302 C318 C317 -150.8(6) . . . . ?
C307 N301 C301 C302 107.5(9) . . . . ?
C307 N301 C313 C314 -149.2(7) . . . . ?
C308 O303 C309 C310 178.3(6) . . . . ?
C309 O303 C308 C307 170.9(9) . . . . ?
C310 O304 C311 C312 79.7(8) . . . . ?
C311 O304 C310 C309 163.1(6) . . . . ?
C312 N302 C306 C305 -138.5(9) . . . . ?
C312 N302 C318 C317 80.9(7) . . . . ?
C313 N301 C301 C302 -124.6(9) . . . . ?
C313 N301 C307 C308 162.5(9) . . . . ?
C314 O305 C315 C316 -178.4(6) . . . . ?
C315 O305 C314 C313 76.3(8) . . . . ?
C316 O306 C317 C318 76.9(6) . . . . ?
C317 O306 C316 C315 170.6(4) . . . . ?
C318 N302 C306 C305 93.7(10) . . . . ?
C318 N302 C312 C311 -155.0(6) . . . . ?

####################################################################### 
# 
# 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_exp_2344_int1
_database_code_depnum_ccdc_archive 'CCDC 2115717'
loop_
_audit_author_name
_audit_author_address
'Alexey Kuzmin'
;Institute of Solid State Physics Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2021-10-14 deposited with the CCDC.	2021-12-29 downloaded from the CCDC.
;
_audit_creation_date             2021-10-14
_chemical_oxdiff_formula         'C32 H16 Ru3 O16 Cs3 Cl4'
_diffrn_orient_matrix_UB_11      -0.0251742000
_diffrn_orient_matrix_UB_12      0.0111285000
_diffrn_orient_matrix_UB_13      0.0012515000
_diffrn_orient_matrix_UB_21      -0.0085020000
_diffrn_orient_matrix_UB_22      -0.0232190000
_diffrn_orient_matrix_UB_23      -0.0181958000
_diffrn_orient_matrix_UB_31      -0.0048221000
_diffrn_orient_matrix_UB_32      -0.0170985000
_diffrn_orient_matrix_UB_33      0.0255225000
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_audit_creation_method           
;
FinalCif V89 by Daniel Kratzert, Freiburg 2021,
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C134 H120 Cl8 Cs K N20 O22 Ru3 Sn2'
_chemical_formula_moiety         
'C18 H36 Cs N2 O6, C74 H32 N16 O10 Ru3 Sn2, C18 H36 K N2 O6, 3(C6 H4 Cl2), 1[C6H4Cl2]'
_chemical_formula_weight         3358.69
_chemical_melting_point          ?
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_chemical_absolute_configuration ?
_space_group_crystal_system      orthorhombic
_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 1.279
_oxdiff_exptl_absorpt_empirical_full_min 0.848
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   26.2701(4)
_cell_length_b                   22.9467(5)
_cell_length_c                   22.6093(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     13629.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    101(2)
_cell_measurement_reflns_used    34677
_cell_measurement_theta_min      1.7800
_cell_measurement_theta_max      28.5340
_exptl_crystal_description       plate
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_F_000             6728
_exptl_crystal_size_max          0.485
_smtbx_masks_special_details     
;
A solvent mask was calculated and 340 electrons were 
found in a volume of 1388Å³ in 5 voids per unit cell. 
This is consistent with the presence of 
1[C6H4Cl2] per Asymmetric Unit 
which account for 296 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_exptl_crystal_size_mid          0.276
_exptl_crystal_size_min          0.108
_exptl_absorpt_coefficient_mu    1.213
_vrf_PLAT973_exp_2344_int1       
;
PROBLEM: Check Calcd Positive Resid. Density on      Sn11       5.23 eA-3  
RESPONSE: Some additional peaks and holes are found near the Ru cluster and Cs.
It may be caused by the second orientation of Ru3 triangle or truncation Fourier
series. However, the quality of the crystals is not enough for a better
treatment of structural details.
;
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.84390
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.118a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.591
_shelx_estimated_absorpt_T_max   0.880
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      101(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_radiation_probe          x-ray
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_detector_area_resol_mean 5.2283
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support ?
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -47.00 -20.00   1.00   80.00    --  -12.05 -57.00 150.00   27
  2  ω    -23.00   3.00   1.00   80.00    --  -12.05 -57.00-180.00   26
  3  ω    -63.00   3.00   1.00   80.00    --  -12.05 -57.00 -60.00   66
  4  ω    -62.00  33.00   1.00   80.00    --   12.05 -57.00  60.00   95
  5  ω    -13.00  76.00   1.00   80.00    --   12.05  57.00-150.00   89
  6  ω     60.00  85.00   1.00   80.00    --   12.05  19.00  30.00   25
  7  ω    -26.00 -24.00   1.00   80.00    --   12.05  19.00  30.00    2
;
_diffrn_reflns_number            121049
_diffrn_reflns_av_unetI/netI     0.0740
_diffrn_reflns_av_R_equivalents  0.0647
_diffrn_reflns_theta_min         1.775
_diffrn_reflns_theta_max         29.662
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       23
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.918
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.776
_diffrn_reflns_point_group_measured_fraction_full 0.916
_reflns_number_total             29927
_reflns_number_gt                22777
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.652
_reflns_Friedel_fraction_max     0.627
_reflns_Friedel_fraction_full    0.828
_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.
;
_computing_data_collection       'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1475P)²+89.8991P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         29927
_refine_ls_number_parameters     1576
_refine_ls_number_restraints     1575
_refine_ls_R_factor_all          0.1170
_refine_ls_R_factor_gt           0.0882
_refine_ls_wR_factor_ref         0.2455
_refine_ls_wR_factor_gt          0.2218
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         5.378
_refine_diff_density_min         -3.666
_refine_diff_density_rms         0.243
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_Flack   0.003(6)
_refine_ls_abs_structure_details 
;
 Flack x determined using 7674 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 '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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 0 0.0251
1 0 0 0.0515
0 1 1 0.1742
0 -1 -1 0.1022
0 1 2 0.1785
-1 -5 1 0.1020
1 2 -5 0.1952
1 5 -1 0.2494

loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.9999 -0.0005 -0.0001 0.0252 0.0085 0.0048
1.0000 0.1005 -0.0999 -0.0242 -0.0090 -0.0091
0.0009 0.9992 1.0000 0.0123 -0.0414 0.0084
-0.0009 -0.9992 -1.0000 -0.0123 0.0414 -0.0084
0.0012 0.9991 1.9997 0.0136 -0.0596 0.0339
-1.0027 -4.9971 0.9981 -0.0291 0.1064 0.1158
0.9997 1.9996 -4.9977 -0.0092 0.0360 -0.1666
1.0027 4.9971 -0.9981 0.0291 -0.1064 -0.1158

_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 O306-C306 \\sim O310-C310 \\sim O303-C303 \\sim O308-C308 \\sim O309-C309
\\sim O307-C307 \\sim O305-
 C305 \\sim O302-C302 \\sim O301-C301 \\sim O304-C304
 with sigma of 0.02
 Ru32-C306 \\sim Ru33-C310 \\sim Ru31-C303 \\sim Ru33-C309 \\sim Ru33-C308
\\sim Ru32-C305 \\sim Ru33-
 C307 \\sim Ru31-C301 \\sim Ru31-C302 \\sim Ru32-C304
 with sigma of 0.02
 Sn21-Ru31 \\sim Sn11-Ru32
 with sigma of 0.02
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
Uanis(C61) \\sim Ueq, Uanis(C62) \\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C64)
\\sim Ueq, Uanis(C65) \\sim Ueq, Uanis(C66) \\sim Ueq, Uanis(C71) \\sim Ueq,
Uanis(C72) \\sim Ueq, Uanis(C73) \\sim Ueq, Uanis(C74) \\sim Ueq, Uanis(C75)
\\sim Ueq, Uanis(C76) \\sim Ueq, Uanis(C81) \\sim Ueq, Uanis(C82) \\sim Ueq,
Uanis(C83) \\sim Ueq, Uanis(C84) \\sim Ueq, Uanis(C85) \\sim Ueq, Uanis(C86)
\\sim Ueq, Uanis(C101) \\sim Ueq, Uanis(C102) \\sim Ueq, Uanis(C103) \\sim Ueq,
Uanis(C104) \\sim Ueq, Uanis(C105) \\sim Ueq, Uanis(C106) \\sim Ueq,
Uanis(C107) \\sim Ueq, Uanis(C108) \\sim Ueq, Uanis(C109) \\sim Ueq,
Uanis(C110) \\sim Ueq, Uanis(C111) \\sim Ueq, Uanis(C112) \\sim Ueq,
Uanis(C113) \\sim Ueq, Uanis(C114) \\sim Ueq, Uanis(C115) \\sim Ueq,
Uanis(C116) \\sim Ueq, Uanis(C117) \\sim Ueq, Uanis(C118) \\sim Ueq,
Uanis(C119) \\sim Ueq, Uanis(C120) \\sim Ueq, Uanis(C121) \\sim Ueq,
Uanis(C122) \\sim Ueq, Uanis(C123) \\sim Ueq, Uanis(C124) \\sim Ueq,
Uanis(C125) \\sim Ueq, Uanis(C126) \\sim Ueq, Uanis(C127) \\sim Ueq,
Uanis(C128) \\sim Ueq, Uanis(C129) \\sim Ueq, Uanis(C130) \\sim Ueq,
Uanis(C131) \\sim Ueq, Uanis(C132) \\sim Ueq, Uanis(C201) \\sim Ueq,
Uanis(C202) \\sim Ueq, Uanis(C203) \\sim Ueq, Uanis(C204) \\sim Ueq,
Uanis(C205) \\sim Ueq, Uanis(C206) \\sim Ueq, Uanis(C207) \\sim Ueq,
Uanis(C208) \\sim Ueq, Uanis(C209) \\sim Ueq, Uanis(C210) \\sim Ueq,
Uanis(C211) \\sim Ueq, Uanis(C212) \\sim Ueq, Uanis(C213) \\sim Ueq,
Uanis(C214) \\sim Ueq, Uanis(C215) \\sim Ueq, Uanis(C216) \\sim Ueq,
Uanis(C217) \\sim Ueq, Uanis(C218) \\sim Ueq, Uanis(C219) \\sim Ueq,
Uanis(C220) \\sim Ueq, Uanis(C221) \\sim Ueq, Uanis(C222) \\sim Ueq,
Uanis(C223) \\sim Ueq, Uanis(C224) \\sim Ueq, Uanis(C225) \\sim Ueq,
Uanis(C226) \\sim Ueq, Uanis(C227) \\sim Ueq, Uanis(C228) \\sim Ueq,
Uanis(C229) \\sim Ueq, Uanis(C230) \\sim Ueq, Uanis(C231) \\sim Ueq,
Uanis(C232) \\sim Ueq, Uanis(C301) \\sim Ueq, Uanis(C302) \\sim Ueq,
Uanis(C303) \\sim Ueq, Uanis(C304) \\sim Ueq, Uanis(C305) \\sim Ueq,
Uanis(C306) \\sim Ueq, Uanis(C307) \\sim Ueq, Uanis(C308) \\sim Ueq,
Uanis(C309) \\sim Ueq, Uanis(C310) \\sim Ueq, Uanis(C401) \\sim Ueq,
Uanis(C402) \\sim Ueq, Uanis(C403) \\sim Ueq, Uanis(C404) \\sim Ueq,
Uanis(C405) \\sim Ueq, Uanis(C406) \\sim Ueq, Uanis(C407) \\sim Ueq,
Uanis(C408) \\sim Ueq, Uanis(C409) \\sim Ueq, Uanis(C410) \\sim Ueq,
Uanis(C411) \\sim Ueq, Uanis(C412) \\sim Ueq, Uanis(C413) \\sim Ueq,
Uanis(C414) \\sim Ueq, Uanis(C415) \\sim Ueq, Uanis(C416) \\sim Ueq,
Uanis(C417) \\sim Ueq, Uanis(C418) \\sim Ueq, Uanis(C501) \\sim Ueq,
Uanis(C502) \\sim Ueq, Uanis(C503) \\sim Ueq, Uanis(C504) \\sim Ueq,
Uanis(C505) \\sim Ueq, Uanis(C506) \\sim Ueq, Uanis(C507) \\sim Ueq,
Uanis(C508) \\sim Ueq, Uanis(C509) \\sim Ueq, Uanis(C510) \\sim Ueq,
Uanis(C511) \\sim Ueq, Uanis(C512) \\sim Ueq, Uanis(C513) \\sim Ueq,
Uanis(C514) \\sim Ueq, Uanis(C515) \\sim Ueq, Uanis(C516) \\sim Ueq,
Uanis(C517) \\sim Ueq, Uanis(C518) \\sim Ueq, Uanis(N101) \\sim Ueq,
Uanis(N102) \\sim Ueq, Uanis(N103) \\sim Ueq, Uanis(N104) \\sim Ueq,
Uanis(N105) \\sim Ueq, Uanis(N106) \\sim Ueq, Uanis(N107) \\sim Ueq,
Uanis(N108) \\sim Ueq, Uanis(N201) \\sim Ueq, Uanis(N202) \\sim Ueq,
Uanis(N203) \\sim Ueq, Uanis(N204) \\sim Ueq, Uanis(N205) \\sim Ueq,
Uanis(N206) \\sim Ueq, Uanis(N207) \\sim Ueq, Uanis(N208) \\sim Ueq,
Uanis(N401) \\sim Ueq, Uanis(N402) \\sim Ueq, Uanis(N501) \\sim Ueq,
Uanis(N502) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C306) \\sim Ueq, Uanis(C305) \\sim Ueq, Uanis(C304) \\sim Ueq: with sigma
of 0.1 and sigma for terminal atoms of 0.2
Uanis(C304) = Uanis(C301)
Uanis(C303) = Uanis(C306)
Uanis(C305) = Uanis(C302)
5.a Free rotating group:
 Cl61(Cl62,C61,C62,C63,C64,C65,C66), Cl72(Cl71,C71,C72,C73,C74,C75,C76),
 Cl82(Cl81,C81,C82,C83,C84,C85,C86)
5.b Secondary CH2 refined with riding coordinates:
 C401(H40A,H40B), C402(H40C,H40D), C403(H40E,H40F), C404(H40G,H40H), C405(H40I,
 H40J), C406(H40K,H40L), C407(H40M,H40N), C408(H40O,H40P), C409(H40Q,H40R),
 C410(H41A,H41B), C411(H41C,H41D), C412(H41E,H41F), C413(H41G,H41H), C414(H41I,
 H41J), C415(H41K,H41L), C416(H41M,H41N), C417(H41O,H41P), C418(H41Q,H41R),
 C501(H50A,H50B), C502(H50C,H50D), C503(H50E,H50F), C504(H50G,H50H), C505(H50I,
 H50J), C506(H50K,H50L), C507(H50M,H50N), C508(H50O,H50P), C509(H50Q,H50R),
 C510(H51A,H51B), C511(H51C,H51D), C512(H51E,H51F), C513(H51G,H51H), C514(H51I,
 H51J), C515(H51K,H51L), C516(H51M,H51N), C517(H51O,H51P), C518(H51Q,H51R)
5.c Aromatic/amide H refined with riding coordinates:
 C63(H63), C64(H64), C65(H65), C66(H66), C73(H73), C74(H74), C75(H75),
 C76(H76), C83(H83), C84(H84), C85(H85), C86(H86), C103(H103), C104(H104),
 C105(H105), C106(H106), C111(H111), C112(H112), C113(H113), C114(H114),
 C119(H119), C120(H120), C121(H121), C122(H122), C127(H127), C128(H128),
 C129(H129), C130(H130), C203(H203), C204(H204), C205(H205), C206(H206),
 C211(H211), C212(H212), C213(H213), C214(H214), C219(H219), C220(H220),
 C221(H221), C222(H222), C227(H227), C228(H228), C229(H229), C230(H230)
;

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
Cs51 Cs 0.58618(4) 0.29031(5) 0.26512(5) 0.0418(3) Uani 1 1 d . U . . .
Sn11 Sn 0.11748(3) 0.52031(4) 0.58097(4) 0.01529(18) Uani 1 1 d D U . . .
Sn21 Sn 0.38132(3) 0.46137(4) 0.43046(4) 0.01450(17) Uani 1 1 d D U . . .
Ru31 Ru 0.30429(4) 0.48432(5) 0.49552(6) 0.0248(2) Uani 1 1 d D U . . .
Ru32 Ru 0.20977(4) 0.49801(6) 0.55043(6) 0.0321(3) Uani 1 1 d D U . . .
Ru33 Ru 0.21528(5) 0.49796(8) 0.42474(7) 0.0470(4) Uani 1 1 d D U . . .
K41 K 0.32286(19) 0.2250(2) 0.7495(2) 0.0582(10) Uani 1 1 d . U . . .
Cl61 Cl 0.2617(3) 0.91176(18) 0.5079(2) 0.094(3) Uani 1 1 d G U . . .
Cl62 Cl 0.2162(2) 0.7852(2) 0.5287(3) 0.0675(15) Uani 1 1 d G U . . .
C61 C 0.2944(2) 0.8500(2) 0.4865(2) 0.052(3) Uani 1 1 d G U . . .
C62 C 0.27471(19) 0.79506(18) 0.4952(2) 0.052(3) Uani 1 1 d G U . . .
C63 C 0.3022(3) 0.7463(2) 0.4778(4) 0.054(4) Uani 1 1 d G U . . .
H63 H 0.288563 0.708431 0.483467 0.065 Uiso 1 1 calc R U . . .
C64 C 0.3496(3) 0.7532(3) 0.4521(5) 0.049(3) Uani 1 1 d G U . . .
H64 H 0.368539 0.719989 0.440106 0.059 Uiso 1 1 calc R U . . .
C65 C 0.3692(3) 0.8083(4) 0.4440(5) 0.066(4) Uani 1 1 d G U . . .
H65 H 0.401898 0.812976 0.426736 0.079 Uiso 1 1 calc R U . . .
C66 C 0.3416(2) 0.8569(3) 0.4606(4) 0.063(4) Uani 1 1 d G U . . .
H66 H 0.355082 0.894811 0.454317 0.075 Uiso 1 1 calc R U . . .
Cl72 Cl 0.9915(2) 0.5192(4) 0.6786(3) 0.098(2) Uani 1 1 d G U . . .
Cl71 Cl 0.9162(3) 0.5334(4) 0.5696(3) 0.099(2) Uani 1 1 d G U . . .
C71 C 0.8948(2) 0.5392(3) 0.6418(3) 0.080(5) Uani 1 1 d G U . . .
C72 C 0.9276(2) 0.5333(3) 0.6888(2) 0.065(4) Uani 1 1 d G U . . .
C73 C 0.9098(3) 0.5391(5) 0.7460(3) 0.067(4) Uani 1 1 d G U . . .
H73 H 0.932452 0.534740 0.778449 0.080 Uiso 1 1 calc R U . . .
C74 C 0.8590(3) 0.5513(6) 0.7556(4) 0.072(5) Uani 1 1 d G U . . .
H74 H 0.846846 0.555922 0.794927 0.087 Uiso 1 1 calc R U . . .
C75 C 0.8258(3) 0.5569(6) 0.7088(4) 0.078(5) Uani 1 1 d G U . . .
H75 H 0.790839 0.564830 0.715745 0.094 Uiso 1 1 calc R U . . .
C76 C 0.8436(2) 0.5508(5) 0.6516(4) 0.071(4) Uani 1 1 d G U . . .
H76 H 0.820854 0.554565 0.619149 0.085 Uiso 1 1 calc R U . . .
Cl82 Cl 0.7376(2) 0.45429(17) 0.5181(3) 0.0690(17) Uani 1 1 d G U . . .
Cl81 Cl 0.64103(14) 0.39627(18) 0.5786(2) 0.0501(11) Uani 1 1 d G U . . .
C81 C 0.69124(14) 0.35439(14) 0.55317(19) 0.035(3) Uani 1 1 d G U . . .
C82 C 0.73315(15) 0.37972(16) 0.5273(2) 0.037(3) Uani 1 1 d G U . . .
C83 C 0.77319(18) 0.3457(2) 0.5082(3) 0.036(3) Uani 1 1 d G U . . .
H83 H 0.801942 0.363184 0.489903 0.043 Uiso 1 1 calc R U . . .
C84 C 0.7712(2) 0.2860(2) 0.5158(4) 0.037(3) Uani 1 1 d G U . . .
H84 H 0.799028 0.262488 0.503401 0.044 Uiso 1 1 calc R U . . .
C85 C 0.7292(3) 0.26019(16) 0.5413(4) 0.039(3) Uani 1 1 d G U . . .
H85 H 0.727843 0.219067 0.545922 0.047 Uiso 1 1 calc R U . . .
C86 C 0.6890(2) 0.29431(14) 0.5601(3) 0.035(3) Uani 1 1 d G U . . .
H86 H 0.660006 0.276760 0.577771 0.043 Uiso 1 1 calc R U . . .
O301 O 0.3641(5) 0.4873(7) 0.6080(6) 0.056(4) Uani 1 1 d D U . . .
O302 O 0.3241(6) 0.6122(5) 0.4649(9) 0.076(5) Uani 1 1 d D U . . .
O303 O 0.2942(5) 0.3520(5) 0.5095(6) 0.044(3) Uani 1 1 d D U . . .
O304 O 0.2467(5) 0.4661(8) 0.6738(6) 0.060(4) Uani 1 1 d D U . . .
O305 O 0.2402(7) 0.6239(6) 0.5762(8) 0.075(5) Uani 1 1 d D U . . .
O306 O 0.1723(4) 0.3727(5) 0.5282(7) 0.048(3) Uani 1 1 d D U . . .
O307 O 0.2020(7) 0.6298(7) 0.4496(8) 0.079(5) Uani 1 1 d D U . . .
O308 O 0.1062(5) 0.4861(8) 0.3937(7) 0.067(5) Uani 1 1 d D U . . .
O309 O 0.2568(7) 0.5253(10) 0.3017(6) 0.088(6) Uani 1 1 d D U . . .
O310 O 0.2305(9) 0.3696(8) 0.3996(10) 0.109(7) Uani 1 1 d D U . . .
O401 O 0.3427(4) 0.2875(6) 0.8371(5) 0.0416(16) Uani 1 1 d . U . . .
O402 O 0.3624(5) 0.1700(6) 0.8326(6) 0.0443(16) Uani 1 1 d . U . . .
O403 O 0.2508(5) 0.1622(6) 0.7736(6) 0.0437(16) Uani 1 1 d . U . . .
O404 O 0.3003(5) 0.1510(7) 0.6683(6) 0.0535(19) Uani 1 1 d . U . . .
O405 O 0.2873(6) 0.2928(6) 0.6679(6) 0.0519(19) Uani 1 1 d . U . . .
O406 O 0.3872(5) 0.2860(6) 0.7048(6) 0.0507(18) Uani 1 1 d . U . . .
O501 O 0.6928(6) 0.2756(7) 0.2269(7) 0.061(2) Uani 1 1 d . U . . .
O502 O 0.6685(5) 0.2776(7) 0.3520(7) 0.061(3) Uani 1 1 d . U . . .
O503 O 0.5549(6) 0.3789(7) 0.1717(6) 0.056(2) Uani 1 1 d . U . . .
O504 O 0.5537(5) 0.4089(6) 0.3009(6) 0.051(2) Uani 1 1 d . U . . .
O505 O 0.5352(6) 0.1862(7) 0.2084(7) 0.063(3) Uani 1 1 d . U . . .
O506 O 0.5039(6) 0.2262(6) 0.3278(6) 0.051(2) Uani 1 1 d . U . . .
N101 N 0.0525(4) 0.5229(5) 0.5229(5) 0.0201(14) Uani 1 1 d . U . . .
N102 N 0.0493(4) 0.6250(5) 0.4966(5) 0.0228(18) Uani 1 1 d . U . . .
N103 N 0.0949(5) 0.6116(5) 0.5907(5) 0.0228(14) Uani 1 1 d . U . . .
N104 N 0.1350(4) 0.6326(5) 0.6849(5) 0.0201(17) Uani 1 1 d . U . . .
N105 N 0.1193(4) 0.5281(5) 0.6761(5) 0.0173(10) Uani 1 1 d . U . . .
N106 N 0.1188(4) 0.4253(5) 0.7038(5) 0.0201(17) Uani 1 1 d . U . . .
N107 N 0.0787(4) 0.4397(5) 0.6076(5) 0.0211(12) Uani 1 1 d . U . . .
N108 N 0.0333(4) 0.4172(5) 0.5163(5) 0.023(2) Uani 1 1 d . U . . .
N201 N 0.4209(4) 0.5367(5) 0.3957(5) 0.0206(13) Uani 1 1 d . U . . .
N202 N 0.3826(4) 0.5435(5) 0.2973(5) 0.0195(17) Uani 1 1 d . U . . .
N203 N 0.3755(4) 0.4436(5) 0.3355(5) 0.0212(13) Uani 1 1 d . U . . .
N204 N 0.3561(4) 0.3408(5) 0.3373(5) 0.0226(18) Uani 1 1 d . U . . .
N205 N 0.3997(4) 0.3696(5) 0.4294(5) 0.0187(11) Uani 1 1 d . U . . .
N206 N 0.4429(4) 0.3621(5) 0.5246(5) 0.0210(18) Uani 1 1 d . U . . .
N207 N 0.4487(4) 0.4605(5) 0.4876(5) 0.0176(11) Uani 1 1 d . U . . .
N208 N 0.4700(4) 0.5629(5) 0.4847(5) 0.024(2) Uani 1 1 d . U . . .
N401 N 0.2389(5) 0.2890(6) 0.7861(6) 0.034(2) Uani 1 1 d . U . . .
N402 N 0.4038(6) 0.1593(7) 0.7124(7) 0.041(2) Uani 1 1 d . U . . .
N501 N 0.6050(8) 0.2636(9) 0.1336(8) 0.058(3) Uani 1 1 d . U . . .
N502 N 0.5642(6) 0.3201(7) 0.3958(7) 0.047(3) Uani 1 1 d . U . . .
C101 C 0.0302(5) 0.4731(6) 0.4967(6) 0.020(2) Uani 1 1 d . U . . .
C102 C 0.0020(5) 0.4899(6) 0.4451(6) 0.019(2) Uani 1 1 d . U . . .
C103 C -0.0261(5) 0.4564(7) 0.4060(6) 0.025(2) Uani 1 1 d . U . . .
H103 H -0.030899 0.415706 0.411591 0.030 Uiso 1 1 calc R U . . .
C104 C -0.0478(6) 0.4875(7) 0.3554(7) 0.030(3) Uani 1 1 d . U . . .
H104 H -0.063884 0.466422 0.324452 0.036 Uiso 1 1 calc R U . . .
C105 C -0.0451(6) 0.5465(7) 0.3529(7) 0.029(3) Uani 1 1 d . U . . .
H105 H -0.064339 0.566101 0.323433 0.035 Uiso 1 1 calc R U . . .
C106 C -0.0153(5) 0.5799(6) 0.3916(6) 0.025(2) Uani 1 1 d . U . . .
H106 H -0.010268 0.620400 0.385493 0.030 Uiso 1 1 calc R U . . .
C107 C 0.0066(4) 0.5507(6) 0.4397(6) 0.0185(19) Uani 1 1 d . U . . .
C108 C 0.0393(5) 0.5701(6) 0.4880(6) 0.0192(19) Uani 1 1 d . U . . .
C109 C 0.0734(5) 0.6435(6) 0.5440(6) 0.0195(18) Uani 1 1 d . U . . .
C110 C 0.0818(5) 0.7032(6) 0.5578(7) 0.023(2) Uani 1 1 d . U . . .
C111 C 0.0666(6) 0.7559(6) 0.5286(7) 0.031(3) Uani 1 1 d . U . . .
H111 H 0.050068 0.754697 0.491244 0.038 Uiso 1 1 calc R U . . .
C112 C 0.0762(7) 0.8067(7) 0.5551(8) 0.038(3) Uani 1 1 d . U . . .
H112 H 0.068030 0.841795 0.534858 0.046 Uiso 1 1 calc R U . . .
C113 C 0.0979(7) 0.8102(7) 0.6120(8) 0.038(3) Uani 1 1 d . U . . .
H113 H 0.101189 0.846929 0.631085 0.045 Uiso 1 1 calc R U . . .
C114 C 0.1145(7) 0.7598(7) 0.6401(8) 0.036(3) Uani 1 1 d . U . . .
H114 H 0.132094 0.762413 0.676722 0.043 Uiso 1 1 calc R U . . .
C115 C 0.1056(6) 0.7063(6) 0.6151(7) 0.026(2) Uani 1 1 d . U . . .
C116 C 0.1148(5) 0.6473(6) 0.6323(6) 0.023(2) Uani 1 1 d . U . . .
C117 C 0.1378(5) 0.5792(6) 0.7039(6) 0.0176(16) Uani 1 1 d . U . . .
C118 C 0.1604(5) 0.5623(6) 0.7609(6) 0.0217(19) Uani 1 1 d . U . . .
C119 C 0.1825(6) 0.5956(7) 0.8044(6) 0.027(2) Uani 1 1 d . U . . .
H119 H 0.185197 0.636711 0.800452 0.033 Uiso 1 1 calc R U . . .
C120 C 0.2007(6) 0.5674(7) 0.8542(7) 0.030(2) Uani 1 1 d . U . . .
H120 H 0.217885 0.589233 0.883832 0.036 Uiso 1 1 calc R U . . .
C121 C 0.1940(6) 0.5061(7) 0.8619(7) 0.030(3) Uani 1 1 d . U . . .
H121 H 0.205132 0.487939 0.897450 0.036 Uiso 1 1 calc R U . . .
C122 C 0.1711(6) 0.4724(7) 0.8174(7) 0.030(3) Uani 1 1 d . U . . .
H122 H 0.167431 0.431338 0.820981 0.036 Uiso 1 1 calc R U . . .
C123 C 0.1541(5) 0.5026(6) 0.7671(6) 0.0205(19) Uani 1 1 d . U . . .
C124 C 0.1293(5) 0.4807(6) 0.7141(6) 0.0189(18) Uani 1 1 d . U . . .
C125 C 0.0955(5) 0.4062(6) 0.6556(6) 0.0198(19) Uani 1 1 d . U . . .
C126 C 0.0813(5) 0.3465(6) 0.6439(6) 0.0195(19) Uani 1 1 d . U . . .
C127 C 0.0896(5) 0.2947(6) 0.6765(7) 0.025(2) Uani 1 1 d . U . . .
H127 H 0.106179 0.295416 0.713809 0.030 Uiso 1 1 calc R U . . .
C128 C 0.0731(5) 0.2440(6) 0.6525(6) 0.022(2) Uani 1 1 d . U . . .
H128 H 0.077177 0.208780 0.674062 0.027 Uiso 1 1 calc R U . . .
C129 C 0.0499(5) 0.2424(6) 0.5961(7) 0.025(2) Uani 1 1 d . U . . .
H129 H 0.039833 0.205864 0.580049 0.030 Uiso 1 1 calc R U . . .
C130 C 0.0417(5) 0.2922(6) 0.5638(6) 0.023(2) Uani 1 1 d . U . . .
H130 H 0.025172 0.291337 0.526417 0.028 Uiso 1 1 calc R U . . .
C131 C 0.0589(5) 0.3445(6) 0.5889(6) 0.0196(19) Uani 1 1 d . U . . .
C132 C 0.0557(5) 0.4033(6) 0.5669(6) 0.0175(18) Uani 1 1 d . U . . .
C201 C 0.4490(5) 0.5739(6) 0.4308(6) 0.0200(19) Uani 1 1 d . U . . .
C202 C 0.4510(5) 0.6296(6) 0.4018(6) 0.021(2) Uani 1 1 d . U . . .
C203 C 0.4750(5) 0.6807(6) 0.4185(7) 0.029(2) Uani 1 1 d . U . . .
H203 H 0.492051 0.684102 0.455392 0.035 Uiso 1 1 calc R U . . .
C204 C 0.4728(6) 0.7280(7) 0.3775(7) 0.032(3) Uani 1 1 d . U . . .
H204 H 0.488184 0.764142 0.387460 0.038 Uiso 1 1 calc R U . . .
C205 C 0.4485(6) 0.7217(7) 0.3232(7) 0.033(3) Uani 1 1 d . U . . .
H205 H 0.447215 0.753903 0.296942 0.040 Uiso 1 1 calc R U . . .
C206 C 0.4265(6) 0.6706(7) 0.3069(7) 0.030(2) Uani 1 1 d . U . . .
H206 H 0.411099 0.666654 0.269108 0.036 Uiso 1 1 calc R U . . .
C207 C 0.4269(5) 0.6228(6) 0.3474(6) 0.0215(19) Uani 1 1 d . U . . .
C208 C 0.4082(5) 0.5647(6) 0.3438(6) 0.0205(19) Uani 1 1 d . U . . .
C209 C 0.3692(5) 0.4882(6) 0.2945(6) 0.0185(16) Uani 1 1 d . U . . .
C210 C 0.3423(5) 0.4606(7) 0.2432(6) 0.0237(19) Uani 1 1 d . U . . .
C211 C 0.3279(6) 0.4855(7) 0.1889(6) 0.028(2) Uani 1 1 d . U . . .
H211 H 0.333290 0.525696 0.181080 0.034 Uiso 1 1 calc R U . . .
C212 C 0.3069(6) 0.4512(8) 0.1493(7) 0.033(3) Uani 1 1 d . U . . .
H212 H 0.299500 0.466493 0.111172 0.040 Uiso 1 1 calc R U . . .
C213 C 0.2944(6) 0.3906(8) 0.1618(7) 0.036(3) Uani 1 1 d . U . . .
H213 H 0.276070 0.367611 0.134079 0.043 Uiso 1 1 calc R U . . .
C214 C 0.3101(6) 0.3673(7) 0.2157(7) 0.031(2) Uani 1 1 d . U . . .
H214 H 0.304302 0.327528 0.225087 0.037 Uiso 1 1 calc R U . . .
C215 C 0.3349(5) 0.4044(7) 0.2556(6) 0.026(2) Uani 1 1 d . U . . .
C216 C 0.3554(5) 0.3922(6) 0.3133(6) 0.0207(18) Uani 1 1 d . U . . .
C217 C 0.3792(5) 0.3297(6) 0.3903(6) 0.022(2) Uani 1 1 d . U . . .
C218 C 0.3824(5) 0.2709(6) 0.4155(6) 0.022(2) Uani 1 1 d . U . . .
C219 C 0.3725(6) 0.2161(6) 0.3941(7) 0.026(2) Uani 1 1 d . U . . .
H219 H 0.356947 0.210856 0.356581 0.032 Uiso 1 1 calc R U . . .
C220 C 0.3854(5) 0.1693(6) 0.4280(8) 0.029(2) Uani 1 1 d . U . . .
H220 H 0.378340 0.131340 0.413461 0.035 Uiso 1 1 calc R U . . .
C221 C 0.4087(6) 0.1750(6) 0.4830(7) 0.028(2) Uani 1 1 d . U . . .
H221 H 0.417147 0.141110 0.504996 0.033 Uiso 1 1 calc R U . . .
C222 C 0.4198(5) 0.2304(6) 0.5064(7) 0.024(2) Uani 1 1 d . U . . .
H222 H 0.434878 0.234656 0.544380 0.029 Uiso 1 1 calc R U . . .
C223 C 0.4079(5) 0.2790(6) 0.4717(6) 0.021(2) Uani 1 1 d . U . . .
C224 C 0.4184(5) 0.3394(6) 0.4795(6) 0.0183(18) Uani 1 1 d . U . . .
C225 C 0.4587(5) 0.4167(6) 0.5282(6) 0.0166(17) Uani 1 1 d . U . . .
C226 C 0.4900(5) 0.4399(6) 0.5752(6) 0.0192(19) Uani 1 1 d . U . . .
C227 C 0.5088(5) 0.4150(6) 0.6263(6) 0.024(2) Uani 1 1 d . U . . .
H227 H 0.501674 0.375624 0.636106 0.028 Uiso 1 1 calc R U . . .
C228 C 0.5379(6) 0.4488(7) 0.6621(7) 0.030(3) Uani 1 1 d . U . . .
H228 H 0.550296 0.432880 0.698092 0.036 Uiso 1 1 calc R U . . .
C229 C 0.5508(7) 0.5089(7) 0.6469(7) 0.033(3) Uani 1 1 d . U . . .
H229 H 0.572823 0.531037 0.671578 0.040 Uiso 1 1 calc R U . . .
C230 C 0.5308(6) 0.5327(7) 0.5967(7) 0.032(3) Uani 1 1 d . U . . .
H230 H 0.537472 0.571960 0.585792 0.038 Uiso 1 1 calc R U . . .
C231 C 0.4992(6) 0.4955(7) 0.5611(6) 0.026(2) Uani 1 1 d . U . . .
C232 C 0.4696(5) 0.5123(6) 0.5077(6) 0.023(2) Uani 1 1 d . U . . .
C301 C 0.3411(5) 0.4869(7) 0.5666(5) 0.0275(8) Uani 1 1 d D U . . .
C302 C 0.3145(5) 0.5658(5) 0.4784(8) 0.0328(7) Uani 1 1 d D U . . .
C303 C 0.2946(5) 0.4016(5) 0.5024(8) 0.0327(7) Uani 1 1 d D U . . .
C304 C 0.2331(5) 0.4770(7) 0.6274(5) 0.0275(8) Uani 1 1 d D U . . .
C305 C 0.2284(5) 0.5777(5) 0.5635(7) 0.0328(7) Uani 1 1 d D U . . .
C306 C 0.1885(5) 0.4190(5) 0.5338(8) 0.0327(7) Uani 1 1 d D U . . .
C307 C 0.2093(7) 0.5805(6) 0.4455(9) 0.052(2) Uani 1 1 d D U . . .
C308 C 0.1450(5) 0.4891(11) 0.4080(9) 0.055(3) Uani 1 1 d D U . . .
C309 C 0.2466(8) 0.5150(12) 0.3494(7) 0.060(3) Uani 1 1 d D U . . .
C310 C 0.2278(7) 0.4167(6) 0.4144(8) 0.048(3) Uani 1 1 d D U . . .
C401 C 0.2535(6) 0.3158(7) 0.8418(7) 0.031(2) Uani 1 1 d . U . . .
H40A H 0.232173 0.350795 0.848457 0.037 Uiso 1 1 calc R U . . .
H40B H 0.246572 0.288078 0.874438 0.037 Uiso 1 1 calc R U . . .
C402 C 0.3066(7) 0.3325(8) 0.8436(9) 0.043(2) Uani 1 1 d . U . . .
H40C H 0.312557 0.361442 0.811845 0.051 Uiso 1 1 calc R U . . .
H40D H 0.313098 0.352233 0.881743 0.051 Uiso 1 1 calc R U . . .
C403 C 0.3525(7) 0.2561(8) 0.8889(9) 0.044(3) Uani 1 1 d . U . . .
H40E H 0.320389 0.240294 0.905183 0.052 Uiso 1 1 calc R U . . .
H40F H 0.368086 0.281902 0.919006 0.052 Uiso 1 1 calc R U . . .
C404 C 0.3874(7) 0.2085(8) 0.8744(10) 0.045(3) Uani 1 1 d . U . . .
H40G H 0.418994 0.224307 0.856803 0.055 Uiso 1 1 calc R U . . .
H40H H 0.396450 0.186720 0.910656 0.055 Uiso 1 1 calc R U . . .
C405 C 0.3914(8) 0.1205(9) 0.8129(9) 0.047(3) Uani 1 1 d . U . . .
H40I H 0.368241 0.091125 0.795586 0.056 Uiso 1 1 calc R U . . .
H40J H 0.408944 0.102531 0.847115 0.056 Uiso 1 1 calc R U . . .
C406 C 0.4293(6) 0.1383(8) 0.7685(8) 0.039(3) Uani 1 1 d . U . . .
H40K H 0.451701 0.104891 0.759235 0.047 Uiso 1 1 calc R U . . .
H40L H 0.450676 0.169950 0.784899 0.047 Uiso 1 1 calc R U . . .
C407 C 0.1981(6) 0.2470(8) 0.7937(8) 0.036(3) Uani 1 1 d . U . . .
H40M H 0.180044 0.242340 0.755600 0.043 Uiso 1 1 calc R U . . .
H40N H 0.173466 0.262545 0.822836 0.043 Uiso 1 1 calc R U . . .
C408 C 0.2161(7) 0.1878(8) 0.8144(8) 0.042(2) Uani 1 1 d . U . . .
H40O H 0.232973 0.191878 0.853395 0.050 Uiso 1 1 calc R U . . .
H40P H 0.186399 0.161767 0.819436 0.050 Uiso 1 1 calc R U . . .
C409 C 0.2259(8) 0.1364(9) 0.7252(8) 0.045(3) Uani 1 1 d . U . . .
H40Q H 0.209066 0.166433 0.700590 0.055 Uiso 1 1 calc R U . . .
H40R H 0.200007 0.108119 0.738789 0.055 Uiso 1 1 calc R U . . .
C410 C 0.2687(8) 0.1052(10) 0.6898(9) 0.050(3) Uani 1 1 d . U . . .
H41A H 0.288307 0.078596 0.715723 0.060 Uiso 1 1 calc R U . . .
H41B H 0.254249 0.082454 0.656625 0.060 Uiso 1 1 calc R U . . .
C411 C 0.3420(8) 0.1320(10) 0.6357(10) 0.054(3) Uani 1 1 d . U . . .
H41C H 0.353053 0.163661 0.608820 0.065 Uiso 1 1 calc R U . . .
H41D H 0.331585 0.098429 0.610981 0.065 Uiso 1 1 calc R U . . .
C412 C 0.3880(7) 0.1135(9) 0.6760(9) 0.047(3) Uani 1 1 d . U . . .
H41E H 0.377791 0.079946 0.700923 0.056 Uiso 1 1 calc R U . . .
H41F H 0.416788 0.100912 0.650797 0.056 Uiso 1 1 calc R U . . .
C413 C 0.2292(7) 0.3335(9) 0.7405(8) 0.042(3) Uani 1 1 d . U . . .
H41G H 0.194057 0.348467 0.745082 0.051 Uiso 1 1 calc R U . . .
H41H H 0.252908 0.366507 0.746211 0.051 Uiso 1 1 calc R U . . .
C414 C 0.2354(8) 0.3104(10) 0.6806(8) 0.051(3) Uani 1 1 d . U . . .
H41I H 0.212677 0.276340 0.675572 0.061 Uiso 1 1 calc R U . . .
H41J H 0.224898 0.340480 0.651769 0.061 Uiso 1 1 calc R U . . .
C415 C 0.3217(7) 0.3395(10) 0.6598(9) 0.047(3) Uani 1 1 d . U . . .
H41K H 0.322214 0.364584 0.695362 0.057 Uiso 1 1 calc R U . . .
H41L H 0.311130 0.363445 0.625510 0.057 Uiso 1 1 calc R U . . .
C416 C 0.3742(8) 0.3140(11) 0.6490(10) 0.057(4) Uani 1 1 d . U . . .
H41M H 0.373385 0.285176 0.616338 0.068 Uiso 1 1 calc R U . . .
H41N H 0.399009 0.344934 0.639040 0.068 Uiso 1 1 calc R U . . .
C417 C 0.4370(8) 0.2607(9) 0.7050(10) 0.053(3) Uani 1 1 d . U . . .
H41O H 0.449983 0.259693 0.746087 0.064 Uiso 1 1 calc R U . . .
H41P H 0.460225 0.285441 0.681399 0.064 Uiso 1 1 calc R U . . .
C418 C 0.4375(7) 0.1991(9) 0.6799(9) 0.046(3) Uani 1 1 d . U . . .
H41Q H 0.426704 0.200444 0.637914 0.055 Uiso 1 1 calc R U . . .
H41R H 0.472669 0.183757 0.681145 0.055 Uiso 1 1 calc R U . . .
C501 C 0.6630(10) 0.2609(13) 0.1266(11) 0.070(4) Uani 1 1 d . U . . .
H50A H 0.670736 0.238580 0.090165 0.084 Uiso 1 1 calc R U . . .
H50B H 0.675721 0.301049 0.120562 0.084 Uiso 1 1 calc R U . . .
C502 C 0.6909(10) 0.2353(12) 0.1746(11) 0.070(4) Uani 1 1 d . U . . .
H50C H 0.726006 0.226404 0.161410 0.084 Uiso 1 1 calc R U . . .
H50D H 0.674514 0.198188 0.186333 0.084 Uiso 1 1 calc R U . . .
C503 C 0.7262(9) 0.2600(13) 0.2743(11) 0.070(4) Uani 1 1 d . U . . .
H50E H 0.722331 0.217831 0.282350 0.083 Uiso 1 1 calc R U . . .
H50F H 0.761762 0.266596 0.261323 0.083 Uiso 1 1 calc R U . . .
C504 C 0.7183(9) 0.2902(12) 0.3262(11) 0.064(4) Uani 1 1 d . U . . .
H50G H 0.720932 0.332479 0.318297 0.077 Uiso 1 1 calc R U . . .
H50H H 0.745184 0.279640 0.354935 0.077 Uiso 1 1 calc R U . . .
C505 C 0.6591(8) 0.3192(11) 0.4023(10) 0.060(4) Uani 1 1 d . U . . .
H50I H 0.655340 0.359491 0.387281 0.072 Uiso 1 1 calc R U . . .
H50J H 0.687841 0.318240 0.430634 0.072 Uiso 1 1 calc R U . . .
C506 C 0.6107(8) 0.2996(10) 0.4321(10) 0.051(3) Uani 1 1 d . U . . .
H50K H 0.608922 0.316042 0.472488 0.061 Uiso 1 1 calc R U . . .
H50L H 0.610423 0.256542 0.435309 0.061 Uiso 1 1 calc R U . . .
C507 C 0.5832(10) 0.3084(11) 0.0978(11) 0.067(4) Uani 1 1 d . U . . .
H50M H 0.546567 0.299993 0.092096 0.081 Uiso 1 1 calc R U . . .
H50N H 0.599697 0.307838 0.058476 0.081 Uiso 1 1 calc R U . . .
C508 C 0.5889(10) 0.3692(10) 0.1247(10) 0.061(4) Uani 1 1 d . U . . .
H50O H 0.624242 0.374088 0.139213 0.073 Uiso 1 1 calc R U . . .
H50P H 0.582956 0.398755 0.093584 0.073 Uiso 1 1 calc R U . . .
C509 C 0.5612(9) 0.4303(10) 0.1982(11) 0.059(3) Uani 1 1 d . U . . .
H50Q H 0.552004 0.461991 0.170428 0.071 Uiso 1 1 calc R U . . .
H50R H 0.597395 0.435297 0.209262 0.071 Uiso 1 1 calc R U . . .
C510 C 0.5285(8) 0.4346(10) 0.2527(10) 0.059(3) Uani 1 1 d . U . . .
H51A H 0.521308 0.476008 0.261550 0.070 Uiso 1 1 calc R U . . .
H51B H 0.495739 0.414474 0.245795 0.070 Uiso 1 1 calc R U . . .
C511 C 0.5231(7) 0.4075(9) 0.3530(9) 0.048(3) Uani 1 1 d . U . . .
H51C H 0.492352 0.383703 0.345614 0.058 Uiso 1 1 calc R U . . .
H51D H 0.512078 0.447517 0.363018 0.058 Uiso 1 1 calc R U . . .
C512 C 0.5533(10) 0.3813(10) 0.4059(10) 0.061(4) Uani 1 1 d . U . . .
H51E H 0.585606 0.402890 0.411020 0.073 Uiso 1 1 calc R U . . .
H51F H 0.533130 0.385544 0.442585 0.073 Uiso 1 1 calc R U . . .
C513 C 0.5827(11) 0.2087(12) 0.1201(12) 0.074(5) Uani 1 1 d . U . . .
H51G H 0.606960 0.177588 0.131530 0.089 Uiso 1 1 calc R U . . .
H51H H 0.577732 0.206146 0.076787 0.089 Uiso 1 1 calc R U . . .
C514 C 0.5332(9) 0.1972(11) 0.1497(10) 0.063(4) Uani 1 1 d . U . . .
H51I H 0.510856 0.231401 0.143357 0.075 Uiso 1 1 calc R U . . .
H51J H 0.516911 0.163488 0.129933 0.075 Uiso 1 1 calc R U . . .
C515 C 0.4892(8) 0.1751(9) 0.2346(10) 0.053(3) Uani 1 1 d . U . . .
H51K H 0.474851 0.138518 0.218587 0.063 Uiso 1 1 calc R U . . .
H51L H 0.465216 0.207171 0.225503 0.063 Uiso 1 1 calc R U . . .
C516 C 0.4957(9) 0.1697(9) 0.3020(10) 0.055(3) Uani 1 1 d . U . . .
H51M H 0.464821 0.151842 0.319382 0.066 Uiso 1 1 calc R U . . .
H51N H 0.525045 0.144154 0.310962 0.066 Uiso 1 1 calc R U . . .
C517 C 0.5165(8) 0.2248(10) 0.3876(9) 0.051(3) Uani 1 1 d . U . . .
H51O H 0.549609 0.204807 0.392567 0.061 Uiso 1 1 calc R U . . .
H51P H 0.490432 0.202343 0.409430 0.061 Uiso 1 1 calc R U . . .
C518 C 0.5200(8) 0.2853(9) 0.4130(9) 0.049(3) Uani 1 1 d . U . . .
H51Q H 0.488908 0.306884 0.401364 0.059 Uiso 1 1 calc R U . . .
H51R H 0.519734 0.282007 0.456639 0.059 Uiso 1 1 calc R U . . .


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
Cs51 O501 2.951(14) . ?
Cs51 O502 2.937(15) . ?
Cs51 O503 3.045(14) . ?
Cs51 O504 2.964(14) . ?
Cs51 O505 3.025(14) . ?
Cs51 O506 2.975(13) . ?
Sn11 Ru32 2.5722(14) . ?
Sn11 N101 2.154(11) . ?
Sn11 N103 2.188(11) . ?
Sn11 N105 2.158(12) . ?
Sn11 N107 2.196(11) . ?
Sn21 Ru31 2.5565(14) . ?
Sn21 N201 2.165(11) . ?
Sn21 N203 2.190(11) . ?
Sn21 N205 2.162(11) . ?
Sn21 N207 2.192(11) . ?
Ru31 Ru32 2.7939(16) . ?
Ru31 Ru33 2.8509(19) . ?
Ru31 C301 1.877(11) . ?
Ru31 C302 1.928(12) . ?
Ru31 C303 1.922(12) . ?
Ru32 Ru33 2.845(2) . ?
Ru32 C304 1.907(12) . ?
Ru32 C305 1.915(12) . ?
Ru32 C306 1.935(12) . ?
Ru33 C307 1.957(14) . ?
Ru33 C308 1.896(13) . ?
Ru33 C309 1.931(13) . ?
Ru33 C310 1.907(14) . ?
K41 O401 2.501(14) . ?
K41 O402 2.491(14) . ?
K41 O403 2.441(15) . ?
K41 O404 2.568(16) . ?
K41 O405 2.587(15) . ?
K41 O406 2.418(15) . ?
Cl61 C61 1.7268 . ?
Cl62 C62 1.7303 . ?
C61 C62 1.3763 . ?
C61 C66 1.3807 . ?
C62 C63 1.3885 . ?
C63 H63 0.9500 . ?
C63 C64 1.3804 . ?
C64 H64 0.9500 . ?
C64 C65 1.3789 . ?
C65 H65 0.9500 . ?
C65 C66 1.3807 . ?
C66 H66 0.9500 . ?
Cl72 C72 1.7273 . ?
Cl71 C71 1.7310 . ?
C71 C72 1.3760 . ?
C71 C76 1.3892 . ?
C72 C73 1.3790 . ?
C73 H73 0.9500 . ?
C73 C74 1.3818 . ?
C74 H74 0.9500 . ?
C74 C75 1.3785 . ?
C75 H75 0.9500 . ?
C75 C76 1.3806 . ?
C76 H76 0.9500 . ?
Cl82 C82 1.7277 . ?
Cl81 C81 1.7306 . ?
C81 C82 1.3758 . ?
C81 C86 1.3888 . ?
C82 C83 1.3793 . ?
C83 H83 0.9500 . ?
C83 C84 1.3824 . ?
C84 H84 0.9500 . ?
C84 C85 1.3790 . ?
C85 H85 0.9500 . ?
C85 C86 1.3808 . ?
C86 H86 0.9500 . ?
O301 C301 1.115(14) . ?
O302 C302 1.136(14) . ?
O303 C303 1.149(14) . ?
O304 C304 1.136(14) . ?
O305 C305 1.142(14) . ?
O306 C306 1.150(14) . ?
O307 C307 1.151(16) . ?
O308 C308 1.071(15) . ?
O309 C309 1.138(15) . ?
O310 C310 1.134(16) . ?
O401 C402 1.41(2) . ?
O401 C403 1.40(2) . ?
O402 C404 1.45(2) . ?
O402 C405 1.44(2) . ?
O403 C408 1.42(2) . ?
O403 C409 1.41(2) . ?
O404 C410 1.42(3) . ?
O404 C411 1.39(2) . ?
O405 C414 1.45(3) . ?
O405 C415 1.41(3) . ?
O406 C416 1.46(2) . ?
O406 C417 1.43(2) . ?
O501 C502 1.50(3) . ?
O501 C503 1.43(3) . ?
O502 C504 1.46(3) . ?
O502 C505 1.51(3) . ?
O503 C508 1.41(3) . ?
O503 C509 1.33(3) . ?
O504 C510 1.41(3) . ?
O504 C511 1.43(2) . ?
O505 C514 1.35(3) . ?
O505 C515 1.37(3) . ?
O506 C516 1.44(3) . ?
O506 C517 1.39(2) . ?
N101 C101 1.415(17) . ?
N101 C108 1.385(17) . ?
N102 C108 1.301(17) . ?
N102 C109 1.316(18) . ?
N103 C109 1.404(18) . ?
N103 C116 1.353(18) . ?
N104 C116 1.345(19) . ?
N104 C117 1.301(18) . ?
N105 C117 1.415(17) . ?
N105 C124 1.410(18) . ?
N106 C124 1.322(19) . ?
N106 C125 1.323(18) . ?
N107 C125 1.401(17) . ?
N107 C132 1.382(17) . ?
N108 C101 1.360(17) . ?
N108 C132 1.324(17) . ?
N201 C201 1.380(17) . ?
N201 C208 1.381(17) . ?
N202 C208 1.338(18) . ?
N202 C209 1.319(19) . ?
N203 C209 1.391(18) . ?
N203 C216 1.388(18) . ?
N204 C216 1.299(19) . ?
N204 C217 1.368(18) . ?
N205 C217 1.383(17) . ?
N205 C224 1.414(17) . ?
N206 C224 1.314(17) . ?
N206 C225 1.323(18) . ?
N207 C225 1.386(17) . ?
N207 C232 1.386(17) . ?
N208 C201 1.360(19) . ?
N208 C232 1.273(18) . ?
N401 C401 1.45(2) . ?
N401 C407 1.45(2) . ?
N401 C413 1.47(2) . ?
N402 C406 1.51(2) . ?
N402 C412 1.40(3) . ?
N402 C418 1.47(2) . ?
N501 C501 1.53(3) . ?
N501 C507 1.43(3) . ?
N501 C513 1.42(3) . ?
N502 C506 1.54(3) . ?
N502 C512 1.45(3) . ?
N502 C518 1.46(2) . ?
C101 C102 1.433(18) . ?
C102 C103 1.386(19) . ?
C102 C107 1.41(2) . ?
C103 H103 0.9500 . ?
C103 C104 1.46(2) . ?
C104 H104 0.9500 . ?
C104 C105 1.36(2) . ?
C105 H105 0.9500 . ?
C105 C106 1.40(2) . ?
C106 H106 0.9500 . ?
C106 C107 1.400(19) . ?
C107 C108 1.458(18) . ?
C109 C110 1.422(19) . ?
C110 C111 1.44(2) . ?
C110 C115 1.44(2) . ?
C111 H111 0.9500 . ?
C111 C112 1.33(2) . ?
C112 H112 0.9500 . ?
C112 C113 1.41(3) . ?
C113 H113 0.9500 . ?
C113 C114 1.39(2) . ?
C114 H114 0.9500 . ?
C114 C115 1.37(2) . ?
C115 C116 1.43(2) . ?
C117 C118 1.472(19) . ?
C118 C119 1.38(2) . ?
C118 C123 1.39(2) . ?
C119 H119 0.9500 . ?
C119 C120 1.38(2) . ?
C120 H120 0.9500 . ?
C120 C121 1.43(2) . ?
C121 H121 0.9500 . ?
C121 C122 1.41(2) . ?
C122 H122 0.9500 . ?
C122 C123 1.40(2) . ?
C123 C124 1.453(19) . ?
C125 C126 1.445(19) . ?
C126 C127 1.415(19) . ?
C126 C131 1.376(19) . ?
C127 H127 0.9500 . ?
C127 C128 1.35(2) . ?
C128 H128 0.9500 . ?
C128 C129 1.41(2) . ?
C129 H129 0.9500 . ?
C129 C130 1.37(2) . ?
C130 H130 0.9500 . ?
C130 C131 1.402(19) . ?
C131 C132 1.442(18) . ?
C201 C202 1.437(19) . ?
C202 C203 1.38(2) . ?
C202 C207 1.39(2) . ?
C203 H203 0.9500 . ?
C203 C204 1.43(2) . ?
C204 H204 0.9500 . ?
C204 C205 1.39(2) . ?
C205 H205 0.9500 . ?
C205 C206 1.36(2) . ?
C206 H206 0.9500 . ?
C206 C207 1.427(19) . ?
C207 C208 1.42(2) . ?
C209 C210 1.499(19) . ?
C210 C211 1.41(2) . ?
C210 C215 1.33(2) . ?
C211 H211 0.9500 . ?
C211 C212 1.31(2) . ?
C212 H212 0.9500 . ?
C212 C213 1.46(3) . ?
C213 H213 0.9500 . ?
C213 C214 1.39(2) . ?
C214 H214 0.9500 . ?
C214 C215 1.40(2) . ?
C215 C216 1.438(19) . ?
C217 C218 1.47(2) . ?
C218 C219 1.37(2) . ?
C218 C223 1.45(2) . ?
C219 H219 0.9500 . ?
C219 C220 1.36(2) . ?
C220 H220 0.9500 . ?
C220 C221 1.39(2) . ?
C221 H221 0.9500 . ?
C221 C222 1.41(2) . ?
C222 H222 0.9500 . ?
C222 C223 1.399(19) . ?
C223 C224 1.422(19) . ?
C225 C226 1.445(18) . ?
C226 C227 1.380(19) . ?
C226 C231 1.34(2) . ?
C227 H227 0.9500 . ?
C227 C228 1.36(2) . ?
C228 H228 0.9500 . ?
C228 C229 1.46(2) . ?
C229 H229 0.9500 . ?
C229 C230 1.37(2) . ?
C230 H230 0.9500 . ?
C230 C231 1.44(2) . ?
C231 C232 1.487(19) . ?
C401 H40A 0.9900 . ?
C401 H40B 0.9900 . ?
C401 C402 1.45(2) . ?
C402 H40C 0.9900 . ?
C402 H40D 0.9900 . ?
C403 H40E 0.9900 . ?
C403 H40F 0.9900 . ?
C403 C404 1.46(3) . ?
C404 H40G 0.9900 . ?
C404 H40H 0.9900 . ?
C405 H40I 0.9900 . ?
C405 H40J 0.9900 . ?
C405 C406 1.47(2) . ?
C406 H40K 0.9900 . ?
C406 H40L 0.9900 . ?
C407 H40M 0.9900 . ?
C407 H40N 0.9900 . ?
C407 C408 1.51(3) . ?
C408 H40O 0.9900 . ?
C408 H40P 0.9900 . ?
C409 H40Q 0.9900 . ?
C409 H40R 0.9900 . ?
C409 C410 1.56(3) . ?
C410 H41A 0.9900 . ?
C410 H41B 0.9900 . ?
C411 H41C 0.9900 . ?
C411 H41D 0.9900 . ?
C411 C412 1.57(3) . ?
C412 H41E 0.9900 . ?
C412 H41F 0.9900 . ?
C413 H41G 0.9900 . ?
C413 H41H 0.9900 . ?
C413 C414 1.46(3) . ?
C414 H41I 0.9900 . ?
C414 H41J 0.9900 . ?
C415 H41K 0.9900 . ?
C415 H41L 0.9900 . ?
C415 C416 1.52(3) . ?
C416 H41M 0.9900 . ?
C416 H41N 0.9900 . ?
C417 H41O 0.9900 . ?
C417 H41P 0.9900 . ?
C417 C418 1.52(3) . ?
C418 H41Q 0.9900 . ?
C418 H41R 0.9900 . ?
C501 H50A 0.9900 . ?
C501 H50B 0.9900 . ?
C501 C502 1.44(3) . ?
C502 H50C 0.9900 . ?
C502 H50D 0.9900 . ?
C503 H50E 0.9900 . ?
C503 H50F 0.9900 . ?
C503 C504 1.38(3) . ?
C504 H50G 0.9900 . ?
C504 H50H 0.9900 . ?
C505 H50I 0.9900 . ?
C505 H50J 0.9900 . ?
C505 C506 1.51(3) . ?
C506 H50K 0.9900 . ?
C506 H50L 0.9900 . ?
C507 H50M 0.9900 . ?
C507 H50N 0.9900 . ?
C507 C508 1.53(4) . ?
C508 H50O 0.9900 . ?
C508 H50P 0.9900 . ?
C509 H50Q 0.9900 . ?
C509 H50R 0.9900 . ?
C509 C510 1.50(3) . ?
C510 H51A 0.9900 . ?
C510 H51B 0.9900 . ?
C511 H51C 0.9900 . ?
C511 H51D 0.9900 . ?
C511 C512 1.55(3) . ?
C512 H51E 0.9900 . ?
C512 H51F 0.9900 . ?
C513 H51G 0.9900 . ?
C513 H51H 0.9900 . ?
C513 C514 1.49(4) . ?
C514 H51I 0.9900 . ?
C514 H51J 0.9900 . ?
C515 H51K 0.9900 . ?
C515 H51L 0.9900 . ?
C515 C516 1.54(3) . ?
C516 H51M 0.9900 . ?
C516 H51N 0.9900 . ?
C517 H51O 0.9900 . ?
C517 H51P 0.9900 . ?
C517 C518 1.50(3) . ?
C518 H51Q 0.9900 . ?
C518 H51R 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
O501 Cs51 O503 97.4(4) . . ?
O501 Cs51 O504 117.3(4) . . ?
O501 Cs51 O505 101.9(4) . . ?
O501 Cs51 O506 140.6(4) . . ?
O502 Cs51 O501 59.0(4) . . ?
O502 Cs51 O503 136.8(4) . . ?
O502 Cs51 O504 96.9(4) . . ?
O502 Cs51 O505 122.1(5) . . ?
O502 Cs51 O506 99.7(4) . . ?
O504 Cs51 O503 59.9(4) . . ?
O504 Cs51 O505 135.5(4) . . ?
O504 Cs51 O506 96.6(4) . . ?
O505 Cs51 O503 96.5(4) . . ?
O506 Cs51 O503 117.7(4) . . ?
O506 Cs51 O505 59.3(4) . . ?
N101 Sn11 Ru32 126.1(3) . . ?
N101 Sn11 N103 79.6(4) . . ?
N101 Sn11 N105 128.5(4) . . ?
N101 Sn11 N107 79.8(4) . . ?
N103 Sn11 Ru32 118.2(3) . . ?
N103 Sn11 N107 130.8(4) . . ?
N105 Sn11 Ru32 105.2(3) . . ?
N105 Sn11 N103 80.0(4) . . ?
N105 Sn11 N107 78.9(4) . . ?
N107 Sn11 Ru32 110.1(3) . . ?
N201 Sn21 Ru31 115.1(3) . . ?
N201 Sn21 N203 80.0(4) . . ?
N201 Sn21 N207 80.4(4) . . ?
N203 Sn21 Ru31 123.2(3) . . ?
N203 Sn21 N207 129.2(4) . . ?
N205 Sn21 Ru31 112.6(3) . . ?
N205 Sn21 N201 131.8(4) . . ?
N205 Sn21 N203 79.9(5) . . ?
N205 Sn21 N207 79.4(4) . . ?
N207 Sn21 Ru31 107.6(3) . . ?
Sn21 Ru31 Ru32 169.20(6) . . ?
Sn21 Ru31 Ru33 110.41(6) . . ?
Ru32 Ru31 Ru33 60.53(5) . . ?
C301 Ru31 Sn21 95.2(4) . . ?
C301 Ru31 Ru32 94.3(4) . . ?
C301 Ru31 Ru33 154.2(4) . . ?
C301 Ru31 C302 94.0(7) . . ?
C301 Ru31 C303 91.7(7) . . ?
C302 Ru31 Sn21 88.5(4) . . ?
C302 Ru31 Ru32 96.0(4) . . ?
C302 Ru31 Ru33 84.0(5) . . ?
C303 Ru31 Sn21 87.0(4) . . ?
C303 Ru31 Ru32 87.6(4) . . ?
C303 Ru31 Ru33 92.6(5) . . ?
C303 Ru31 C302 173.0(7) . . ?
Sn11 Ru32 Ru31 168.34(7) . . ?
Sn11 Ru32 Ru33 108.43(6) . . ?
Ru31 Ru32 Ru33 60.73(5) . . ?
C304 Ru32 Sn11 96.2(4) . . ?
C304 Ru32 Ru31 95.3(4) . . ?
C304 Ru32 Ru33 153.5(4) . . ?
C304 Ru32 C305 91.1(7) . . ?
C304 Ru32 C306 91.9(7) . . ?
C305 Ru32 Sn11 90.5(4) . . ?
C305 Ru32 Ru31 87.1(4) . . ?
C305 Ru32 Ru33 98.2(5) . . ?
C305 Ru32 C306 176.9(7) . . ?
C306 Ru32 Sn11 88.1(4) . . ?
C306 Ru32 Ru31 93.7(4) . . ?
C306 Ru32 Ru33 79.7(5) . . ?
Ru32 Ru33 Ru31 58.74(5) . . ?
C307 Ru33 Ru31 92.1(5) . . ?
C307 Ru33 Ru32 75.9(6) . . ?
C308 Ru33 Ru31 154.1(6) . . ?
C308 Ru33 Ru32 98.6(6) . . ?
C308 Ru33 C307 94.2(10) . . ?
C308 Ru33 C309 105.1(9) . . ?
C308 Ru33 C310 92.2(10) . . ?
C309 Ru33 Ru31 99.7(6) . . ?
C309 Ru33 Ru32 154.5(7) . . ?
C309 Ru33 C307 92.9(10) . . ?
C310 Ru33 Ru31 79.6(5) . . ?
C310 Ru33 Ru32 97.6(5) . . ?
C310 Ru33 C307 171.4(7) . . ?
C310 Ru33 C309 90.9(10) . . ?
O401 K41 O404 173.2(5) . . ?
O401 K41 O405 107.1(5) . . ?
O402 K41 O401 66.8(4) . . ?
O402 K41 O404 107.5(5) . . ?
O402 K41 O405 173.2(5) . . ?
O403 K41 O401 108.9(4) . . ?
O403 K41 O402 81.7(4) . . ?
O403 K41 O404 65.8(5) . . ?
O403 K41 O405 103.6(5) . . ?
O404 K41 O405 78.8(5) . . ?
O406 K41 O401 81.5(5) . . ?
O406 K41 O402 108.5(5) . . ?
O406 K41 O403 168.0(5) . . ?
O406 K41 O404 104.2(5) . . ?
O406 K41 O405 66.8(5) . . ?
C62 C61 Cl61 121.7 . . ?
C62 C61 C66 120.2 . . ?
C66 C61 Cl61 118.1 . . ?
C61 C62 Cl62 121.1 . . ?
C61 C62 C63 120.1 . . ?
C63 C62 Cl62 118.8 . . ?
C62 C63 H63 120.1 . . ?
C64 C63 C62 119.8 . . ?
C64 C63 H63 120.1 . . ?
C63 C64 H64 120.1 . . ?
C65 C64 C63 119.8 . . ?
C65 C64 H64 120.1 . . ?
C64 C65 H65 119.7 . . ?
C64 C65 C66 120.6 . . ?
C66 C65 H65 119.7 . . ?
C61 C66 C65 119.6 . . ?
C61 C66 H66 120.2 . . ?
C65 C66 H66 120.2 . . ?
C72 C71 Cl71 121.2 . . ?
C72 C71 C76 120.0 . . ?
C76 C71 Cl71 118.8 . . ?
C71 C72 Cl72 121.6 . . ?
C71 C72 C73 120.3 . . ?
C73 C72 Cl72 118.2 . . ?
C72 C73 H73 120.2 . . ?
C72 C73 C74 119.6 . . ?
C74 C73 H73 120.2 . . ?
C73 C74 H74 119.7 . . ?
C75 C74 C73 120.6 . . ?
C75 C74 H74 119.7 . . ?
C74 C75 H75 120.1 . . ?
C74 C75 C76 119.8 . . ?
C76 C75 H75 120.1 . . ?
C71 C76 H76 120.1 . . ?
C75 C76 C71 119.8 . . ?
C75 C76 H76 120.1 . . ?
C82 C81 Cl81 121.1 . . ?
C82 C81 C86 120.1 . . ?
C86 C81 Cl81 118.8 . . ?
C81 C82 Cl82 121.6 . . ?
C81 C82 C83 120.3 . . ?
C83 C82 Cl82 118.1 . . ?
C82 C83 H83 120.2 . . ?
C82 C83 C84 119.6 . . ?
C84 C83 H83 120.2 . . ?
C83 C84 H84 119.8 . . ?
C85 C84 C83 120.5 . . ?
C85 C84 H84 119.8 . . ?
C84 C85 H85 120.1 . . ?
C84 C85 C86 119.8 . . ?
C86 C85 H85 120.1 . . ?
C81 C86 H86 120.1 . . ?
C85 C86 C81 119.7 . . ?
C85 C86 H86 120.1 . . ?
C402 O401 K41 111.2(10) . . ?
C403 O401 K41 113.9(11) . . ?
C403 O401 C402 114.4(14) . . ?
C404 O402 K41 111.8(11) . . ?
C405 O402 K41 112.8(11) . . ?
C405 O402 C404 116.3(14) . . ?
C408 O403 K41 113.4(11) . . ?
C409 O403 K41 115.8(11) . . ?
C409 O403 C408 112.4(14) . . ?
C410 O404 K41 112.2(11) . . ?
C411 O404 K41 113.9(13) . . ?
C411 O404 C410 114.0(16) . . ?
C414 O405 K41 111.4(11) . . ?
C415 O405 K41 108.5(11) . . ?
C415 O405 C414 114.6(16) . . ?
C416 O406 K41 116.9(13) . . ?
C417 O406 K41 113.7(12) . . ?
C417 O406 C416 113.4(15) . . ?
C502 O501 Cs51 105.6(12) . . ?
C503 O501 Cs51 113.1(12) . . ?
C503 O501 C502 117.1(18) . . ?
C504 O502 Cs51 111.9(13) . . ?
C504 O502 C505 109.0(16) . . ?
C505 O502 Cs51 108.7(11) . . ?
C508 O503 Cs51 104.3(12) . . ?
C509 O503 Cs51 104.2(13) . . ?
C509 O503 C508 113.7(17) . . ?
C510 O504 Cs51 108.0(12) . . ?
C510 O504 C511 112.6(15) . . ?
C511 O504 Cs51 111.5(11) . . ?
C514 O505 Cs51 106.6(13) . . ?
C514 O505 C515 115.1(19) . . ?
C515 O505 Cs51 110.7(12) . . ?
C516 O506 Cs51 111.2(11) . . ?
C517 O506 Cs51 107.4(11) . . ?
C517 O506 C516 114.2(16) . . ?
C101 N101 Sn11 124.1(8) . . ?
C108 N101 Sn11 124.6(9) . . ?
C108 N101 C101 106.8(11) . . ?
C108 N102 C109 122.2(12) . . ?
C109 N103 Sn11 122.3(9) . . ?
C116 N103 Sn11 123.0(9) . . ?
C116 N103 C109 111.3(11) . . ?
C117 N104 C116 123.3(12) . . ?
C117 N105 Sn11 121.2(9) . . ?
C124 N105 Sn11 123.2(9) . . ?
C124 N105 C117 107.7(11) . . ?
C124 N106 C125 124.1(12) . . ?
C125 N107 Sn11 121.8(8) . . ?
C132 N107 Sn11 121.9(9) . . ?
C132 N107 C125 108.9(11) . . ?
C132 N108 C101 122.3(12) . . ?
C201 N201 Sn21 122.9(9) . . ?
C201 N201 C208 109.3(11) . . ?
C208 N201 Sn21 124.3(9) . . ?
C209 N202 C208 121.5(12) . . ?
C209 N203 Sn21 121.7(9) . . ?
C216 N203 Sn21 122.7(9) . . ?
C216 N203 C209 109.7(11) . . ?
C216 N204 C217 122.8(12) . . ?
C217 N205 Sn21 124.3(9) . . ?
C217 N205 C224 108.9(11) . . ?
C224 N205 Sn21 123.2(8) . . ?
C224 N206 C225 125.2(12) . . ?
C225 N207 Sn21 123.4(8) . . ?
C232 N207 Sn21 120.3(8) . . ?
C232 N207 C225 109.3(11) . . ?
C232 N208 C201 122.1(12) . . ?
C401 N401 K41 105.9(9) . . ?
C401 N401 C413 111.1(14) . . ?
C407 N401 K41 105.7(10) . . ?
C407 N401 C401 111.8(13) . . ?
C407 N401 C413 114.5(13) . . ?
C413 N401 K41 107.2(10) . . ?
C406 N402 K41 105.2(10) . . ?
C412 N402 K41 111.4(11) . . ?
C412 N402 C406 112.6(15) . . ?
C412 N402 C418 110.7(15) . . ?
C418 N402 K41 106.2(10) . . ?
C418 N402 C406 110.6(14) . . ?
C501 N501 Cs51 105.6(13) . . ?
C507 N501 Cs51 109.9(14) . . ?
C507 N501 C501 111.7(19) . . ?
C513 N501 Cs51 108.5(14) . . ?
C513 N501 C501 110(2) . . ?
C513 N501 C507 111(2) . . ?
C506 N502 Cs51 107.1(11) . . ?
C512 N502 Cs51 113.7(13) . . ?
C512 N502 C506 111.6(16) . . ?
C512 N502 C518 109.2(17) . . ?
C518 N502 Cs51 106.4(11) . . ?
C518 N502 C506 108.7(16) . . ?
N101 C101 C102 109.7(11) . . ?
N108 C101 N101 126.9(12) . . ?
N108 C101 C102 123.3(12) . . ?
C103 C102 C101 130.2(13) . . ?
C103 C102 C107 122.7(12) . . ?
C107 C102 C101 107.1(11) . . ?
C102 C103 H103 122.1 . . ?
C102 C103 C104 115.8(13) . . ?
C104 C103 H103 122.1 . . ?
C103 C104 H104 120.0 . . ?
C105 C104 C103 119.9(14) . . ?
C105 C104 H104 120.0 . . ?
C104 C105 H105 118.4 . . ?
C104 C105 C106 123.3(13) . . ?
C106 C105 H105 118.4 . . ?
C105 C106 H106 121.5 . . ?
C107 C106 C105 117.0(13) . . ?
C107 C106 H106 121.5 . . ?
C102 C107 C108 106.7(11) . . ?
C106 C107 C102 120.4(12) . . ?
C106 C107 C108 132.7(13) . . ?
N101 C108 C107 109.7(11) . . ?
N102 C108 N101 128.4(13) . . ?
N102 C108 C107 121.8(12) . . ?
N102 C109 N103 129.6(12) . . ?
N102 C109 C110 124.5(12) . . ?
N103 C109 C110 106.0(12) . . ?
C109 C110 C111 131.8(14) . . ?
C109 C110 C115 108.2(12) . . ?
C111 C110 C115 119.6(13) . . ?
C110 C111 H111 120.8 . . ?
C112 C111 C110 118.5(16) . . ?
C112 C111 H111 120.8 . . ?
C111 C112 H112 118.8 . . ?
C111 C112 C113 122.4(16) . . ?
C113 C112 H112 118.8 . . ?
C112 C113 H113 120.1 . . ?
C114 C113 C112 119.8(15) . . ?
C114 C113 H113 120.1 . . ?
C113 C114 H114 119.9 . . ?
C115 C114 C113 120.2(16) . . ?
C115 C114 H114 119.9 . . ?
C114 C115 C110 119.2(14) . . ?
C114 C115 C116 135.0(15) . . ?
C116 C115 C110 105.8(12) . . ?
N103 C116 C115 108.6(12) . . ?
N104 C116 N103 128.1(13) . . ?
N104 C116 C115 123.0(13) . . ?
N104 C117 N105 128.0(12) . . ?
N104 C117 C118 124.0(12) . . ?
N105 C117 C118 108.0(11) . . ?
C119 C118 C117 130.6(14) . . ?
C119 C118 C123 121.8(13) . . ?
C123 C118 C117 107.5(11) . . ?
C118 C119 H119 121.0 . . ?
C118 C119 C120 117.9(15) . . ?
C120 C119 H119 121.0 . . ?
C119 C120 H120 119.4 . . ?
C119 C120 C121 121.2(14) . . ?
C121 C120 H120 119.4 . . ?
C120 C121 H121 119.8 . . ?
C122 C121 C120 120.4(14) . . ?
C122 C121 H121 119.8 . . ?
C121 C122 H122 121.8 . . ?
C123 C122 C121 116.4(15) . . ?
C123 C122 H122 121.8 . . ?
C118 C123 C122 122.2(13) . . ?
C118 C123 C124 108.1(12) . . ?
C122 C123 C124 129.7(14) . . ?
N105 C124 C123 108.6(12) . . ?
N106 C124 N105 126.5(12) . . ?
N106 C124 C123 124.9(13) . . ?
N106 C125 N107 127.0(12) . . ?
N106 C125 C126 125.8(12) . . ?
N107 C125 C126 107.2(11) . . ?
C127 C126 C125 131.4(13) . . ?
C131 C126 C125 108.0(12) . . ?
C131 C126 C127 120.5(13) . . ?
C126 C127 H127 121.2 . . ?
C128 C127 C126 117.6(13) . . ?
C128 C127 H127 121.2 . . ?
C127 C128 H128 119.3 . . ?
C127 C128 C129 121.5(13) . . ?
C129 C128 H128 119.3 . . ?
C128 C129 H129 119.2 . . ?
C130 C129 C128 121.6(13) . . ?
C130 C129 H129 119.2 . . ?
C129 C130 H130 121.8 . . ?
C129 C130 C131 116.5(13) . . ?
C131 C130 H130 121.8 . . ?
C126 C131 C130 122.2(12) . . ?
C126 C131 C132 107.8(12) . . ?
C130 C131 C132 129.9(12) . . ?
N107 C132 C131 108.0(11) . . ?
N108 C132 N107 128.7(12) . . ?
N108 C132 C131 123.3(12) . . ?
N201 C201 C202 107.9(12) . . ?
N208 C201 N201 128.1(12) . . ?
N208 C201 C202 124.0(12) . . ?
C203 C202 C201 130.2(13) . . ?
C203 C202 C207 122.9(13) . . ?
C207 C202 C201 106.7(12) . . ?
C202 C203 H203 121.7 . . ?
C202 C203 C204 116.6(14) . . ?
C204 C203 H203 121.7 . . ?
C203 C204 H204 119.6 . . ?
C205 C204 C203 120.8(15) . . ?
C205 C204 H204 119.6 . . ?
C204 C205 H205 119.2 . . ?
C206 C205 C204 121.7(14) . . ?
C206 C205 H205 119.2 . . ?
C205 C206 H206 120.5 . . ?
C205 C206 C207 119.1(15) . . ?
C207 C206 H206 120.5 . . ?
C202 C207 C206 118.9(14) . . ?
C202 C207 C208 108.2(12) . . ?
C208 C207 C206 132.9(14) . . ?
N201 C208 C207 107.7(12) . . ?
N202 C208 N201 128.3(13) . . ?
N202 C208 C207 124.0(12) . . ?
N202 C209 N203 130.0(12) . . ?
N202 C209 C210 124.8(12) . . ?
N203 C209 C210 105.2(12) . . ?
C211 C210 C209 129.1(14) . . ?
C215 C210 C209 108.3(12) . . ?
C215 C210 C211 122.6(14) . . ?
C210 C211 H211 121.2 . . ?
C212 C211 C210 117.7(16) . . ?
C212 C211 H211 121.2 . . ?
C211 C212 H212 118.9 . . ?
C211 C212 C213 122.2(15) . . ?
C213 C212 H212 118.9 . . ?
C212 C213 H213 121.0 . . ?
C214 C213 C212 118.0(15) . . ?
C214 C213 H213 121.0 . . ?
C213 C214 H214 121.0 . . ?
C213 C214 C215 118.0(16) . . ?
C215 C214 H214 121.0 . . ?
C210 C215 C214 121.3(14) . . ?
C210 C215 C216 109.0(13) . . ?
C214 C215 C216 129.8(15) . . ?
N203 C216 C215 107.8(12) . . ?
N204 C216 N203 128.0(12) . . ?
N204 C216 C215 124.1(13) . . ?
N204 C217 N205 127.7(13) . . ?
N204 C217 C218 122.5(12) . . ?
N205 C217 C218 109.7(12) . . ?
C219 C218 C217 134.0(13) . . ?
C219 C218 C223 121.0(13) . . ?
C223 C218 C217 104.4(11) . . ?
C218 C219 H219 120.7 . . ?
C220 C219 C218 118.5(14) . . ?
C220 C219 H219 120.7 . . ?
C219 C220 H220 118.7 . . ?
C219 C220 C221 122.6(14) . . ?
C221 C220 H220 118.7 . . ?
C220 C221 H221 119.6 . . ?
C220 C221 C222 120.8(14) . . ?
C222 C221 H221 119.6 . . ?
C221 C222 H222 121.2 . . ?
C223 C222 C221 117.5(13) . . ?
C223 C222 H222 121.2 . . ?
C222 C223 C218 119.5(13) . . ?
C222 C223 C224 131.6(13) . . ?
C224 C223 C218 108.9(12) . . ?
N205 C224 C223 108.1(11) . . ?
N206 C224 N205 126.6(12) . . ?
N206 C224 C223 125.2(12) . . ?
N206 C225 N207 125.9(12) . . ?
N206 C225 C226 124.9(12) . . ?
N207 C225 C226 109.1(11) . . ?
C227 C226 C225 131.9(13) . . ?
C231 C226 C225 106.2(12) . . ?
C231 C226 C227 121.9(13) . . ?
C226 C227 H227 121.1 . . ?
C228 C227 C226 117.8(14) . . ?
C228 C227 H227 121.1 . . ?
C227 C228 H228 119.0 . . ?
C227 C228 C229 122.0(14) . . ?
C229 C228 H228 119.0 . . ?
C228 C229 H229 120.6 . . ?
C230 C229 C228 118.9(14) . . ?
C230 C229 H229 120.6 . . ?
C229 C230 H230 121.6 . . ?
C229 C230 C231 116.8(15) . . ?
C231 C230 H230 121.6 . . ?
C226 C231 C230 122.5(13) . . ?
C226 C231 C232 110.3(12) . . ?
C230 C231 C232 127.1(14) . . ?
N207 C232 C231 104.5(12) . . ?
N208 C232 N207 130.7(13) . . ?
N208 C232 C231 124.3(13) . . ?
O301 C301 Ru31 177.9(13) . . ?
O302 C302 Ru31 173.6(14) . . ?
O303 C303 Ru31 172.2(14) . . ?
O304 C304 Ru32 177.9(15) . . ?
O305 C305 Ru32 174.2(17) . . ?
O306 C306 Ru32 173.3(14) . . ?
O307 C307 Ru33 169.5(17) . . ?
O308 C308 Ru33 173.6(19) . . ?
O309 C309 Ru33 168.4(19) . . ?
O310 C310 Ru33 168.2(18) . . ?
K41 C401 H40A 151.1 . . ?
K41 C401 H40B 99.1 . . ?
N401 C401 K41 50.3(7) . . ?
N401 C401 H40A 109.0 . . ?
N401 C401 H40B 109.0 . . ?
H40A C401 H40B 107.8 . . ?
C402 C401 K41 70.6(10) . . ?
C402 C401 N401 112.8(15) . . ?
C402 C401 H40A 109.0 . . ?
C402 C401 H40B 109.0 . . ?
K41 C402 H40C 90.8 . . ?
K41 C402 H40D 152.4 . . ?
O401 C402 K41 45.2(8) . . ?
O401 C402 C401 116.9(16) . . ?
O401 C402 H40C 108.1 . . ?
O401 C402 H40D 108.1 . . ?
C401 C402 K41 84.8(11) . . ?
C401 C402 H40C 108.1 . . ?
C401 C402 H40D 108.1 . . ?
H40C C402 H40D 107.3 . . ?
K41 C403 H40E 94.2 . . ?
K41 C403 H40F 151.2 . . ?
O401 C403 K41 43.4(9) . . ?
O401 C403 H40E 110.1 . . ?
O401 C403 H40F 110.1 . . ?
O401 C403 C404 108.1(17) . . ?
H40E C403 H40F 108.4 . . ?
C404 C403 K41 76.9(12) . . ?
C404 C403 H40E 110.1 . . ?
C404 C403 H40F 110.1 . . ?
K41 C404 H40G 92.6 . . ?
K41 C404 H40H 152.5 . . ?
O402 C404 K41 44.3(8) . . ?
O402 C404 C403 108.6(15) . . ?
O402 C404 H40G 110.0 . . ?
O402 C404 H40H 110.0 . . ?
C403 C404 K41 77.7(11) . . ?
C403 C404 H40G 110.0 . . ?
C403 C404 H40H 110.0 . . ?
H40G C404 H40H 108.3 . . ?
K41 C405 H40I 89.3 . . ?
K41 C405 H40J 152.9 . . ?
O402 C405 K41 43.7(8) . . ?
O402 C405 H40I 109.5 . . ?
O402 C405 H40J 109.5 . . ?
O402 C405 C406 110.5(16) . . ?
H40I C405 H40J 108.1 . . ?
C406 C405 K41 82.6(11) . . ?
C406 C405 H40I 109.5 . . ?
C406 C405 H40J 109.5 . . ?
K41 C406 H40K 154.3 . . ?
K41 C406 H40L 94.8 . . ?
N402 C406 K41 49.8(8) . . ?
N402 C406 H40K 109.4 . . ?
N402 C406 H40L 109.4 . . ?
C405 C406 K41 72.4(11) . . ?
C405 C406 N402 111.2(14) . . ?
C405 C406 H40K 109.4 . . ?
C405 C406 H40L 109.4 . . ?
H40K C406 H40L 108.0 . . ?
K41 C407 H40M 100.8 . . ?
K41 C407 H40N 149.7 . . ?
N401 C407 K41 50.5(8) . . ?
N401 C407 H40M 108.8 . . ?
N401 C407 H40N 108.8 . . ?
N401 C407 C408 113.7(14) . . ?
H40M C407 H40N 107.7 . . ?
C408 C407 K41 70.3(10) . . ?
C408 C407 H40M 108.8 . . ?
C408 C407 H40N 108.8 . . ?
K41 C408 H40O 89.6 . . ?
K41 C408 H40P 152.0 . . ?
O403 C408 K41 43.1(8) . . ?
O403 C408 C407 111.8(15) . . ?
O403 C408 H40O 109.3 . . ?
O403 C408 H40P 109.3 . . ?
C407 C408 K41 84.0(10) . . ?
C407 C408 H40O 109.3 . . ?
C407 C408 H40P 109.3 . . ?
H40O C408 H40P 107.9 . . ?
K41 C409 H40Q 90.6 . . ?
K41 C409 H40R 151.9 . . ?
O403 C409 K41 41.7(9) . . ?
O403 C409 H40Q 110.8 . . ?
O403 C409 H40R 110.8 . . ?
O403 C409 C410 104.9(15) . . ?
H40Q C409 H40R 108.8 . . ?
C410 C409 K41 79.1(12) . . ?
C410 C409 H40Q 110.8 . . ?
C410 C409 H40R 110.8 . . ?
K41 C410 H41A 92.7 . . ?
K41 C410 H41B 153.4 . . ?
O404 C410 K41 44.8(9) . . ?
O404 C410 C409 104.8(16) . . ?
O404 C410 H41A 110.8 . . ?
O404 C410 H41B 110.8 . . ?
C409 C410 K41 74.0(11) . . ?
C409 C410 H41A 110.8 . . ?
C409 C410 H41B 110.8 . . ?
H41A C410 H41B 108.9 . . ?
K41 C411 H41C 92.7 . . ?
K41 C411 H41D 151.6 . . ?
O404 C411 K41 44.0(10) . . ?
O404 C411 H41C 109.1 . . ?
O404 C411 H41D 109.1 . . ?
O404 C411 C412 112.4(17) . . ?
H41C C411 H41D 107.8 . . ?
C412 C411 K41 81.0(12) . . ?
C412 C411 H41C 109.1 . . ?
C412 C411 H41D 109.1 . . ?
K41 C412 H41E 99.6 . . ?
K41 C412 H41F 149.3 . . ?
N402 C412 K41 46.8(9) . . ?
N402 C412 C411 111.4(17) . . ?
N402 C412 H41E 109.3 . . ?
N402 C412 H41F 109.3 . . ?
C411 C412 K41 72.6(11) . . ?
C411 C412 H41E 109.3 . . ?
C411 C412 H41F 109.3 . . ?
H41E C412 H41F 108.0 . . ?
K41 C413 H41G 153.4 . . ?
K41 C413 H41H 95.4 . . ?
N401 C413 K41 49.1(8) . . ?
N401 C413 H41G 109.2 . . ?
N401 C413 H41H 109.2 . . ?
H41G C413 H41H 107.9 . . ?
C414 C413 K41 73.6(11) . . ?
C414 C413 N401 112.2(16) . . ?
C414 C413 H41G 109.2 . . ?
C414 C413 H41H 109.2 . . ?
K41 C414 H41I 90.4 . . ?
K41 C414 H41J 153.3 . . ?
O405 C414 K41 45.2(9) . . ?
O405 C414 C413 112.9(16) . . ?
O405 C414 H41I 109.0 . . ?
O405 C414 H41J 109.0 . . ?
C413 C414 K41 82.0(11) . . ?
C413 C414 H41I 109.0 . . ?
C413 C414 H41J 109.0 . . ?
H41I C414 H41J 107.8 . . ?
K41 C415 H41K 87.9 . . ?
K41 C415 H41L 157.0 . . ?
O405 C415 K41 47.7(9) . . ?
O405 C415 H41K 110.1 . . ?
O405 C415 H41L 110.1 . . ?
O405 C415 C416 108.0(18) . . ?
H41K C415 H41L 108.4 . . ?
C416 C415 K41 77.6(12) . . ?
C416 C415 H41K 110.1 . . ?
C416 C415 H41L 110.1 . . ?
K41 C416 H41M 95.2 . . ?
K41 C416 H41N 149.2 . . ?
O406 C416 K41 40.2(9) . . ?
O406 C416 C415 104.1(17) . . ?
O406 C416 H41M 110.9 . . ?
O406 C416 H41N 110.9 . . ?
C415 C416 K41 76.1(12) . . ?
C415 C416 H41M 110.9 . . ?
C415 C416 H41N 110.9 . . ?
H41M C416 H41N 109.0 . . ?
K41 C417 H41O 91.2 . . ?
K41 C417 H41P 151.1 . . ?
O406 C417 K41 42.7(9) . . ?
O406 C417 H41O 109.1 . . ?
O406 C417 H41P 109.1 . . ?
O406 C417 C418 112.6(17) . . ?
H41O C417 H41P 107.8 . . ?
C418 C417 K41 83.7(11) . . ?
C418 C417 H41O 109.1 . . ?
C418 C417 H41P 109.1 . . ?
K41 C418 H41Q 100.5 . . ?
K41 C418 H41R 149.7 . . ?
N402 C418 K41 49.7(8) . . ?
N402 C418 C417 112.7(16) . . ?
N402 C418 H41Q 109.1 . . ?
N402 C418 H41R 109.1 . . ?
C417 C418 K41 70.3(10) . . ?
C417 C418 H41Q 109.1 . . ?
C417 C418 H41R 109.1 . . ?
H41Q C418 H41R 107.8 . . ?
Cs51 C501 H50A 152.8 . . ?
Cs51 C501 H50B 97.3 . . ?
N501 C501 Cs51 51.5(10) . . ?
N501 C501 H50A 108.2 . . ?
N501 C501 H50B 108.2 . . ?
H50A C501 H50B 107.3 . . ?
C502 C501 Cs51 73.7(13) . . ?
C502 C501 N501 116(2) . . ?
C502 C501 H50A 108.2 . . ?
C502 C501 H50B 108.2 . . ?
Cs51 C502 H50C 160.2 . . ?
Cs51 C502 H50D 79.6 . . ?
O501 C502 Cs51 51.0(9) . . ?
O501 C502 H50C 109.4 . . ?
O501 C502 H50D 109.4 . . ?
C501 C502 Cs51 84.1(14) . . ?
C501 C502 O501 111(2) . . ?
C501 C502 H50C 109.4 . . ?
C501 C502 H50D 109.4 . . ?
H50C C502 H50D 108.0 . . ?
Cs51 C503 H50E 95.2 . . ?
Cs51 C503 H50F 151.7 . . ?
O501 C503 Cs51 46.4(9) . . ?
O501 C503 H50E 108.6 . . ?
O501 C503 H50F 108.6 . . ?
H50E C503 H50F 107.5 . . ?
C504 C503 Cs51 78.8(14) . . ?
C504 C503 O501 115(2) . . ?
C504 C503 H50E 108.6 . . ?
C504 C503 H50F 108.6 . . ?
Cs51 C504 H50G 89.9 . . ?
Cs51 C504 H50H 155.0 . . ?
O502 C504 Cs51 46.9(10) . . ?
O502 C504 H50G 109.2 . . ?
O502 C504 H50H 109.2 . . ?
C503 C504 Cs51 80.0(14) . . ?
C503 C504 O502 112(2) . . ?
C503 C504 H50G 109.2 . . ?
C503 C504 H50H 109.2 . . ?
H50G C504 H50H 107.9 . . ?
Cs51 C505 H50I 80.1 . . ?
Cs51 C505 H50J 158.6 . . ?
O502 C505 Cs51 48.6(8) . . ?
O502 C505 H50I 110.4 . . ?
O502 C505 H50J 110.4 . . ?
O502 C505 C506 106.7(17) . . ?
H50I C505 H50J 108.6 . . ?
C506 C505 Cs51 83.3(11) . . ?
C506 C505 H50I 110.4 . . ?
C506 C505 H50J 110.4 . . ?
Cs51 C506 H50K 157.2 . . ?
Cs51 C506 H50L 90.9 . . ?
N502 C506 Cs51 50.3(9) . . ?
N502 C506 H50K 109.7 . . ?
N502 C506 H50L 109.7 . . ?
C505 C506 Cs51 73.7(11) . . ?
C505 C506 N502 109.8(17) . . ?
C505 C506 H50K 109.7 . . ?
C505 C506 H50L 109.7 . . ?
H50K C506 H50L 108.2 . . ?
Cs51 C507 H50M 97.4 . . ?
Cs51 C507 H50N 152.0 . . ?
N501 C507 Cs51 49.5(11) . . ?
N501 C507 H50M 109.0 . . ?
N501 C507 H50N 109.0 . . ?
N501 C507 C508 113(2) . . ?
H50M C507 H50N 107.8 . . ?
C508 C507 Cs51 72.7(12) . . ?
C508 C507 H50M 109.0 . . ?
C508 C507 H50N 109.0 . . ?
Cs51 C508 H50O 77.7 . . ?
Cs51 C508 H50P 162.5 . . ?
O503 C508 Cs51 53.8(10) . . ?
O503 C508 C507 112.4(19) . . ?
O503 C508 H50O 109.1 . . ?
O503 C508 H50P 109.1 . . ?
C507 C508 Cs51 83.7(12) . . ?
C507 C508 H50O 109.1 . . ?
C507 C508 H50P 109.1 . . ?
H50O C508 H50P 107.8 . . ?
Cs51 C509 H50Q 164.3 . . ?
Cs51 C509 H50R 79.7 . . ?
O503 C509 Cs51 54.8(10) . . ?
O503 C509 H50Q 109.5 . . ?
O503 C509 H50R 109.5 . . ?
O503 C509 C510 110.8(19) . . ?
H50Q C509 H50R 108.1 . . ?
C510 C509 Cs51 79.5(12) . . ?
C510 C509 H50Q 109.5 . . ?
C510 C509 H50R 109.5 . . ?
Cs51 C510 H51A 159.2 . . ?
Cs51 C510 H51B 87.2 . . ?
O504 C510 Cs51 50.5(10) . . ?
O504 C510 C509 109.9(18) . . ?
O504 C510 H51A 109.7 . . ?
O504 C510 H51B 109.7 . . ?
C509 C510 Cs51 76.6(12) . . ?
C509 C510 H51A 109.7 . . ?
C509 C510 H51B 109.7 . . ?
H51A C510 H51B 108.2 . . ?
Cs51 C511 H51C 82.9 . . ?
Cs51 C511 H51D 157.1 . . ?
O504 C511 Cs51 47.6(9) . . ?
O504 C511 H51C 109.5 . . ?
O504 C511 H51D 109.5 . . ?
O504 C511 C512 110.9(17) . . ?
H51C C511 H51D 108.1 . . ?
C512 C511 Cs51 84.5(12) . . ?
C512 C511 H51C 109.5 . . ?
C512 C511 H51D 109.5 . . ?
Cs51 C512 H51E 100.1 . . ?
Cs51 C512 H51F 148.8 . . ?
N502 C512 Cs51 46.4(10) . . ?
N502 C512 C511 110.8(18) . . ?
N502 C512 H51E 109.5 . . ?
N502 C512 H51F 109.5 . . ?
C511 C512 Cs51 72.1(11) . . ?
C511 C512 H51E 109.5 . . ?
C511 C512 H51F 109.5 . . ?
H51E C512 H51F 108.1 . . ?
Cs51 C513 H51G 96.6 . . ?
Cs51 C513 H51H 153.0 . . ?
N501 C513 Cs51 50.6(11) . . ?
N501 C513 H51G 108.6 . . ?
N501 C513 H51H 108.6 . . ?
N501 C513 C514 115(2) . . ?
H51G C513 H51H 107.5 . . ?
C514 C513 Cs51 73.7(13) . . ?
C514 C513 H51G 108.6 . . ?
C514 C513 H51H 108.6 . . ?
Cs51 C514 H51I 82.2 . . ?
Cs51 C514 H51J 160.8 . . ?
O505 C514 Cs51 52.6(10) . . ?
O505 C514 C513 116(2) . . ?
O505 C514 H51I 108.3 . . ?
O505 C514 H51J 108.3 . . ?
C513 C514 Cs51 83.3(14) . . ?
C513 C514 H51I 108.3 . . ?
C513 C514 H51J 108.3 . . ?
H51I C514 H51J 107.4 . . ?
Cs51 C515 H51K 158.2 . . ?
Cs51 C515 H51L 87.0 . . ?
O505 C515 Cs51 49.3(9) . . ?
O505 C515 H51K 109.6 . . ?
O505 C515 H51L 109.6 . . ?
O505 C515 C516 110.3(17) . . ?
H51K C515 H51L 108.1 . . ?
C516 C515 Cs51 78.4(11) . . ?
C516 C515 H51K 109.6 . . ?
C516 C515 H51L 109.6 . . ?
Cs51 C516 H51M 156.3 . . ?
Cs51 C516 H51N 89.4 . . ?
O506 C516 Cs51 47.9(9) . . ?
O506 C516 C515 110.2(17) . . ?
O506 C516 H51M 109.6 . . ?
O506 C516 H51N 109.6 . . ?
C515 C516 Cs51 77.8(11) . . ?
C515 C516 H51M 109.6 . . ?
C515 C516 H51N 109.6 . . ?
H51M C516 H51N 108.1 . . ?
Cs51 C517 H51O 80.6 . . ?
Cs51 C517 H51P 160.4 . . ?
O506 C517 Cs51 51.2(9) . . ?
O506 C517 H51O 109.3 . . ?
O506 C517 H51P 109.3 . . ?
O506 C517 C518 111.4(17) . . ?
H51O C517 H51P 108.0 . . ?
C518 C517 Cs51 83.1(11) . . ?
C518 C517 H51O 109.3 . . ?
C518 C517 H51P 109.3 . . ?
Cs51 C518 H51Q 97.4 . . ?
Cs51 C518 H51R 152.8 . . ?
N502 C518 Cs51 51.7(9) . . ?
N502 C518 C517 116.7(17) . . ?
N502 C518 H51Q 108.1 . . ?
N502 C518 H51R 108.1 . . ?
C517 C518 Cs51 73.6(10) . . ?
C517 C518 H51Q 108.1 . . ?
C517 C518 H51R 108.1 . . ?
H51Q C518 H51R 107.3 . . ?

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
Cs51 O501 C502 C501 63(2) . . . . ?
Cs51 O501 C503 C504 -43(3) . . . . ?
Cs51 O502 C504 C503 -50(2) . . . . ?
Cs51 O502 C505 C506 64.9(18) . . . . ?
Cs51 O503 C508 C507 63.4(19) . . . . ?
Cs51 O503 C509 C510 -59.6(19) . . . . ?
Cs51 O504 C510 C509 -52(2) . . . . ?
Cs51 O504 C511 C512 60.9(17) . . . . ?
Cs51 O505 C514 C513 58(2) . . . . ?
Cs51 O505 C515 C516 -53.1(19) . . . . ?
Cs51 O506 C516 C515 -50.5(19) . . . . ?
Cs51 O506 C517 C518 61.2(17) . . . . ?
Cs51 N501 C501 C502 37(3) . . . . ?
Cs51 N501 C507 C508 38(2) . . . . ?
Cs51 N501 C513 C514 38(3) . . . . ?
Cs51 N502 C506 C505 46.6(18) . . . . ?
Cs51 N502 C512 C511 36(2) . . . . ?
Cs51 N502 C518 C517 37(2) . . . . ?
Cs51 C501 C502 O501 -44.2(15) . . . . ?
Cs51 C503 C504 O502 34.8(17) . . . . ?
Cs51 C505 C506 N502 -35.6(14) . . . . ?
Cs51 C507 C508 O503 -46.5(15) . . . . ?
Cs51 C509 C510 O504 38.7(15) . . . . ?
Cs51 C511 C512 N502 -26.2(16) . . . . ?
Cs51 C513 C514 O505 -42.4(17) . . . . ?
Cs51 C515 C516 O506 35.8(14) . . . . ?
Cs51 C517 C518 N502 -29.4(16) . . . . ?
Sn11 N101 C101 N108 23(2) . . . . ?
Sn11 N101 C101 C102 -158.0(9) . . . . ?
Sn11 N101 C108 N102 -27(2) . . . . ?
Sn11 N101 C108 C107 158.9(9) . . . . ?
Sn11 N103 C109 N102 23(2) . . . . ?
Sn11 N103 C109 C110 -158.3(9) . . . . ?
Sn11 N103 C116 N104 -26(2) . . . . ?
Sn11 N103 C116 C115 161.1(10) . . . . ?
Sn11 N105 C117 N104 32.1(17) . . . . ?
Sn11 N105 C117 C118 -149.4(8) . . . . ?
Sn11 N105 C124 N106 -29.4(18) . . . . ?
Sn11 N105 C124 C123 149.9(8) . . . . ?
Sn11 N107 C125 N106 30.5(19) . . . . ?
Sn11 N107 C125 C126 -151.4(9) . . . . ?
Sn11 N107 C132 N108 -31.8(18) . . . . ?
Sn11 N107 C132 C131 149.1(9) . . . . ?
Sn21 N201 C201 N208 22.0(19) . . . . ?
Sn21 N201 C201 C202 -155.3(9) . . . . ?
Sn21 N201 C208 N202 -22.8(19) . . . . ?
Sn21 N201 C208 C207 156.6(9) . . . . ?
Sn21 N203 C209 N202 26.4(18) . . . . ?
Sn21 N203 C209 C210 -153.0(8) . . . . ?
Sn21 N203 C216 N204 -30.0(19) . . . . ?
Sn21 N203 C216 C215 152.8(9) . . . . ?
Sn21 N205 C217 N204 19(2) . . . . ?
Sn21 N205 C217 C218 -156.9(9) . . . . ?
Sn21 N205 C224 N206 -24.5(18) . . . . ?
Sn21 N205 C224 C223 157.7(9) . . . . ?
Sn21 N207 C225 N206 26.6(18) . . . . ?
Sn21 N207 C225 C226 -154.0(8) . . . . ?
Sn21 N207 C232 N208 -29(2) . . . . ?
Sn21 N207 C232 C231 158.4(9) . . . . ?
K41 O401 C402 C401 49.7(18) . . . . ?
K41 O401 C403 C404 46.1(17) . . . . ?
K41 O402 C404 C403 48.0(17) . . . . ?
K41 O402 C405 C406 53.8(17) . . . . ?
K41 O403 C408 C407 53.7(16) . . . . ?
K41 O403 C409 C410 53.7(17) . . . . ?
K41 O404 C410 C409 47.7(16) . . . . ?
K41 O404 C411 C412 48(2) . . . . ?
K41 O405 C414 C413 50.7(19) . . . . ?
K41 O405 C415 C416 52.9(17) . . . . ?
K41 O406 C416 C415 47(2) . . . . ?
K41 O406 C417 C418 51(2) . . . . ?
K41 N401 C401 C402 35.2(15) . . . . ?
K41 N401 C407 C408 32.9(16) . . . . ?
K41 N401 C413 C414 40.9(17) . . . . ?
K41 N402 C406 C405 41.3(17) . . . . ?
K41 N402 C412 C411 36.0(18) . . . . ?
K41 N402 C418 C417 33.5(18) . . . . ?
K41 C401 C402 O401 -32.9(13) . . . . ?
K41 C403 C404 O402 -32.1(12) . . . . ?
K41 C405 C406 N402 -31.9(13) . . . . ?
K41 C407 C408 O403 -33.6(11) . . . . ?
K41 C409 C410 O404 -32.8(12) . . . . ?
K41 C411 C412 N402 -26.7(14) . . . . ?
K41 C413 C414 O405 -33.7(14) . . . . ?
K41 C415 C416 O406 -29.1(14) . . . . ?
K41 C417 C418 N402 -26.6(14) . . . . ?
Cl61 C61 C62 Cl62 -0.6 . . . . ?
Cl61 C61 C62 C63 -179.6 . . . . ?
Cl61 C61 C66 C65 178.9 . . . . ?
Cl62 C62 C63 C64 -178.5 . . . . ?
C61 C62 C63 C64 0.5 . . . . ?
C62 C61 C66 C65 -0.6 . . . . ?
C62 C63 C64 C65 0.0 . . . . ?
C63 C64 C65 C66 -0.8 . . . . ?
C64 C65 C66 C61 1.0 . . . . ?
C66 C61 C62 Cl62 178.8 . . . . ?
C66 C61 C62 C63 -0.2 . . . . ?
Cl72 C72 C73 C74 178.9 . . . . ?
Cl71 C71 C72 Cl72 -0.6 . . . . ?
Cl71 C71 C72 C73 178.8 . . . . ?
Cl71 C71 C76 C75 -178.6 . . . . ?
C71 C72 C73 C74 -0.5 . . . . ?
C72 C71 C76 C75 0.5 . . . . ?
C72 C73 C74 C75 0.9 . . . . ?
C73 C74 C75 C76 -0.7 . . . . ?
C74 C75 C76 C71 0.0 . . . . ?
C76 C71 C72 Cl72 -179.6 . . . . ?
C76 C71 C72 C73 -0.3 . . . . ?
Cl82 C82 C83 C84 178.9 . . . . ?
Cl81 C81 C82 Cl82 -0.7 . . . . ?
Cl81 C81 C82 C83 178.9 . . . . ?
Cl81 C81 C86 C85 -178.6 . . . . ?
C81 C82 C83 C84 -0.7 . . . . ?
C82 C81 C86 C85 0.4 . . . . ?
C82 C83 C84 C85 1.2 . . . . ?
C83 C84 C85 C86 -0.9 . . . . ?
C84 C85 C86 C81 0.1 . . . . ?
C86 C81 C82 Cl82 -179.7 . . . . ?
C86 C81 C82 C83 -0.1 . . . . ?
O401 C403 C404 K41 -30.6(12) . . . . ?
O401 C403 C404 O402 -62.6(19) . . . . ?
O402 C405 C406 K41 -34.2(12) . . . . ?
O402 C405 C406 N402 -66(2) . . . . ?
O403 C409 C410 K41 -33.1(12) . . . . ?
O403 C409 C410 O404 -65.9(19) . . . . ?
O404 C411 C412 K41 -31.4(15) . . . . ?
O404 C411 C412 N402 -58(2) . . . . ?
O405 C415 C416 K41 -37.1(12) . . . . ?
O405 C415 C416 O406 -66(2) . . . . ?
O406 C417 C418 K41 -32.1(13) . . . . ?
O406 C417 C418 N402 -59(2) . . . . ?
O501 C503 C504 Cs51 30.0(19) . . . . ?
O501 C503 C504 O502 65(3) . . . . ?
O502 C505 C506 Cs51 -43.2(12) . . . . ?
O502 C505 C506 N502 -79(2) . . . . ?
O503 C509 C510 Cs51 45.8(16) . . . . ?
O503 C509 C510 O504 84(2) . . . . ?
O504 C511 C512 Cs51 -40.4(12) . . . . ?
O504 C511 C512 N502 -67(2) . . . . ?
O505 C515 C516 Cs51 38.2(14) . . . . ?
O505 C515 C516 O506 74(2) . . . . ?
O506 C517 C518 Cs51 -43.5(13) . . . . ?
O506 C517 C518 N502 -73(2) . . . . ?
N101 C101 C102 C103 -179.6(14) . . . . ?
N101 C101 C102 C107 -0.5(15) . . . . ?
N102 C109 C110 C111 2(2) . . . . ?
N102 C109 C110 C115 175.3(13) . . . . ?
N103 C109 C110 C111 -176.7(15) . . . . ?
N103 C109 C110 C115 -3.7(15) . . . . ?
N104 C117 C118 C119 0(2) . . . . ?
N104 C117 C118 C123 176.9(12) . . . . ?
N105 C117 C118 C119 -178.8(14) . . . . ?
N105 C117 C118 C123 -1.6(14) . . . . ?
N106 C125 C126 C127 -3(2) . . . . ?
N106 C125 C126 C131 -178.9(13) . . . . ?
N107 C125 C126 C127 178.5(14) . . . . ?
N107 C125 C126 C131 2.9(15) . . . . ?
N108 C101 C102 C103 0(2) . . . . ?
N108 C101 C102 C107 178.6(13) . . . . ?
N201 C201 C202 C203 -179.0(14) . . . . ?
N201 C201 C202 C207 -4.3(15) . . . . ?
N202 C209 C210 C211 3(2) . . . . ?
N202 C209 C210 C215 -179.9(13) . . . . ?
N203 C209 C210 C211 -177.8(14) . . . . ?
N203 C209 C210 C215 -0.4(15) . . . . ?
N204 C217 C218 C219 11(2) . . . . ?
N204 C217 C218 C223 -178.2(12) . . . . ?
N205 C217 C218 C219 -172.8(15) . . . . ?
N205 C217 C218 C223 -1.7(15) . . . . ?
N206 C225 C226 C227 -3(2) . . . . ?
N206 C225 C226 C231 177.5(13) . . . . ?
N207 C225 C226 C227 177.8(14) . . . . ?
N207 C225 C226 C231 -1.9(15) . . . . ?
N208 C201 C202 C203 4(2) . . . . ?
N208 C201 C202 C207 178.2(12) . . . . ?
N401 C401 C402 K41 -28.1(12) . . . . ?
N401 C401 C402 O401 -61(2) . . . . ?
N401 C407 C408 K41 -26.5(13) . . . . ?
N401 C407 C408 O403 -60(2) . . . . ?
N401 C413 C414 K41 -31.1(13) . . . . ?
N401 C413 C414 O405 -65(2) . . . . ?
N501 C501 C502 Cs51 -30(2) . . . . ?
N501 C501 C502 O501 -74(3) . . . . ?
N501 C507 C508 Cs51 -29.3(19) . . . . ?
N501 C507 C508 O503 -76(3) . . . . ?
N501 C513 C514 Cs51 -30(2) . . . . ?
N501 C513 C514 O505 -72(3) . . . . ?
C101 N101 C108 N102 176.5(13) . . . . ?
C101 N101 C108 C107 1.9(14) . . . . ?
C101 N108 C132 N107 0(2) . . . . ?
C101 N108 C132 C131 179.3(13) . . . . ?
C101 C102 C103 C104 -176.6(14) . . . . ?
C101 C102 C107 C106 177.3(12) . . . . ?
C101 C102 C107 C108 1.7(14) . . . . ?
C102 C103 C104 C105 -8(2) . . . . ?
C102 C107 C108 N101 -2.3(14) . . . . ?
C102 C107 C108 N102 -177.2(12) . . . . ?
C103 C102 C107 C106 -4(2) . . . . ?
C103 C102 C107 C108 -179.2(13) . . . . ?
C103 C104 C105 C106 10(3) . . . . ?
C104 C105 C106 C107 -9(2) . . . . ?
C105 C106 C107 C102 5(2) . . . . ?
C105 C106 C107 C108 179.7(14) . . . . ?
C106 C107 C108 N101 -177.2(14) . . . . ?
C106 C107 C108 N102 8(2) . . . . ?
C107 C102 C103 C104 5(2) . . . . ?
C108 N101 C101 N108 -179.9(13) . . . . ?
C108 N101 C101 C102 -0.9(15) . . . . ?
C108 N102 C109 N103 4(2) . . . . ?
C108 N102 C109 C110 -174.8(13) . . . . ?
C109 N102 C108 N101 -3(2) . . . . ?
C109 N102 C108 C107 171.4(12) . . . . ?
C109 N103 C116 N104 174.7(13) . . . . ?
C109 N103 C116 C115 1.7(16) . . . . ?
C109 C110 C111 C112 173.9(16) . . . . ?
C109 C110 C115 C114 -175.7(14) . . . . ?
C109 C110 C115 C116 4.7(16) . . . . ?
C110 C111 C112 C113 -4(3) . . . . ?
C110 C115 C116 N103 -3.9(16) . . . . ?
C110 C115 C116 N104 -177.4(13) . . . . ?
C111 C110 C115 C114 -2(2) . . . . ?
C111 C110 C115 C116 178.7(13) . . . . ?
C111 C112 C113 C114 6(3) . . . . ?
C112 C113 C114 C115 -6(3) . . . . ?
C113 C114 C115 C110 4(2) . . . . ?
C113 C114 C115 C116 -176.6(17) . . . . ?
C114 C115 C116 N103 176.6(18) . . . . ?
C114 C115 C116 N104 3(3) . . . . ?
C115 C110 C111 C112 2(2) . . . . ?
C116 N103 C109 N102 -177.7(14) . . . . ?
C116 N103 C109 C110 1.3(16) . . . . ?
C116 N104 C117 N105 -3(2) . . . . ?
C116 N104 C117 C118 179.1(12) . . . . ?
C117 N104 C116 N103 -1(2) . . . . ?
C117 N104 C116 C115 171.3(13) . . . . ?
C117 N105 C124 N106 -178.7(13) . . . . ?
C117 N105 C124 C123 0.6(14) . . . . ?
C117 C118 C119 C120 179.8(14) . . . . ?
C117 C118 C123 C122 -179.4(13) . . . . ?
C117 C118 C123 C124 2.0(14) . . . . ?
C118 C119 C120 C121 -4(2) . . . . ?
C118 C123 C124 N105 -1.7(15) . . . . ?
C118 C123 C124 N106 177.7(13) . . . . ?
C119 C118 C123 C122 -2(2) . . . . ?
C119 C118 C123 C124 179.4(13) . . . . ?
C119 C120 C121 C122 3(2) . . . . ?
C120 C121 C122 C123 -2(2) . . . . ?
C121 C122 C123 C118 2(2) . . . . ?
C121 C122 C123 C124 179.8(14) . . . . ?
C122 C123 C124 N105 179.9(14) . . . . ?
C122 C123 C124 N106 -1(2) . . . . ?
C123 C118 C119 C120 3(2) . . . . ?
C124 N105 C117 N104 -177.9(13) . . . . ?
C124 N105 C117 C118 0.6(13) . . . . ?
C124 N106 C125 N107 1(2) . . . . ?
C124 N106 C125 C126 -177.0(13) . . . . ?
C125 N106 C124 N105 -2(2) . . . . ?
C125 N106 C124 C123 178.9(13) . . . . ?
C125 N107 C132 N108 177.7(13) . . . . ?
C125 N107 C132 C131 -1.3(15) . . . . ?
C125 C126 C127 C128 -177.5(14) . . . . ?
C125 C126 C131 C130 178.6(13) . . . . ?
C125 C126 C131 C132 -3.7(15) . . . . ?
C126 C127 C128 C129 2(2) . . . . ?
C126 C131 C132 N107 3.1(15) . . . . ?
C126 C131 C132 N108 -176.0(12) . . . . ?
C127 C126 C131 C130 2(2) . . . . ?
C127 C126 C131 C132 -179.8(12) . . . . ?
C127 C128 C129 C130 -2(2) . . . . ?
C128 C129 C130 C131 2(2) . . . . ?
C129 C130 C131 C126 -2(2) . . . . ?
C129 C130 C131 C132 -179.4(14) . . . . ?
C130 C131 C132 N107 -179.4(14) . . . . ?
C130 C131 C132 N108 2(2) . . . . ?
C131 C126 C127 C128 -2(2) . . . . ?
C132 N107 C125 N106 -179.1(13) . . . . ?
C132 N107 C125 C126 -0.9(15) . . . . ?
C132 N108 C101 N101 5(2) . . . . ?
C132 N108 C101 C102 -173.9(13) . . . . ?
C201 N201 C208 N202 177.7(13) . . . . ?
C201 N201 C208 C207 -2.9(15) . . . . ?
C201 N208 C232 N207 -2(2) . . . . ?
C201 N208 C232 C231 169.3(14) . . . . ?
C201 C202 C203 C204 175.6(14) . . . . ?
C201 C202 C207 C206 -175.4(12) . . . . ?
C201 C202 C207 C208 2.5(15) . . . . ?
C202 C203 C204 C205 -1(2) . . . . ?
C202 C207 C208 N201 0.1(15) . . . . ?
C202 C207 C208 N202 179.5(12) . . . . ?
C203 C202 C207 C206 0(2) . . . . ?
C203 C202 C207 C208 177.7(13) . . . . ?
C203 C204 C205 C206 -1(2) . . . . ?
C204 C205 C206 C207 2(2) . . . . ?
C205 C206 C207 C202 -2(2) . . . . ?
C205 C206 C207 C208 -179.1(15) . . . . ?
C206 C207 C208 N201 177.7(14) . . . . ?
C206 C207 C208 N202 -3(2) . . . . ?
C207 C202 C203 C204 2(2) . . . . ?
C208 N201 C201 N208 -178.1(13) . . . . ?
C208 N201 C201 C202 4.5(15) . . . . ?
C208 N202 C209 N203 3(2) . . . . ?
C208 N202 C209 C210 -177.7(12) . . . . ?
C209 N202 C208 N201 -6(2) . . . . ?
C209 N202 C208 C207 175.2(12) . . . . ?
C209 N203 C216 N204 176.6(13) . . . . ?
C209 N203 C216 C215 -0.5(15) . . . . ?
C209 C210 C211 C212 176.4(14) . . . . ?
C209 C210 C215 C214 179.7(13) . . . . ?
C209 C210 C215 C216 0.1(15) . . . . ?
C210 C211 C212 C213 5(2) . . . . ?
C210 C215 C216 N203 0.2(16) . . . . ?
C210 C215 C216 N204 -177.1(13) . . . . ?
C211 C210 C215 C214 -3(2) . . . . ?
C211 C210 C215 C216 177.7(13) . . . . ?
C211 C212 C213 C214 -6(2) . . . . ?
C212 C213 C214 C215 3(2) . . . . ?
C213 C214 C215 C210 1(2) . . . . ?
C213 C214 C215 C216 -179.2(15) . . . . ?
C214 C215 C216 N203 -179.3(14) . . . . ?
C214 C215 C216 N204 3(2) . . . . ?
C215 C210 C211 C212 -1(2) . . . . ?
C216 N203 C209 N202 -180.0(13) . . . . ?
C216 N203 C209 C210 0.6(14) . . . . ?
C216 N204 C217 N205 8(2) . . . . ?
C216 N204 C217 C218 -176.3(13) . . . . ?
C217 N204 C216 N203 -2(2) . . . . ?
C217 N204 C216 C215 175.1(13) . . . . ?
C217 N205 C224 N206 176.3(13) . . . . ?
C217 N205 C224 C223 -1.6(14) . . . . ?
C217 C218 C219 C220 172.4(15) . . . . ?
C217 C218 C223 C222 -176.5(12) . . . . ?
C217 C218 C223 C224 0.7(14) . . . . ?
C218 C219 C220 C221 -1(2) . . . . ?
C218 C223 C224 N205 0.5(15) . . . . ?
C218 C223 C224 N206 -177.4(12) . . . . ?
C219 C218 C223 C222 -4(2) . . . . ?
C219 C218 C223 C224 173.3(13) . . . . ?
C219 C220 C221 C222 0(2) . . . . ?
C220 C221 C222 C223 -2(2) . . . . ?
C221 C222 C223 C218 3.4(19) . . . . ?
C221 C222 C223 C224 -173.0(14) . . . . ?
C222 C223 C224 N205 177.2(14) . . . . ?
C222 C223 C224 N206 -1(2) . . . . ?
C223 C218 C219 C220 2(2) . . . . ?
C224 N205 C217 N204 178.3(13) . . . . ?
C224 N205 C217 C218 2.0(15) . . . . ?
C224 N206 C225 N207 6(2) . . . . ?
C224 N206 C225 C226 -173.5(13) . . . . ?
C225 N206 C224 N205 -7(2) . . . . ?
C225 N206 C224 C223 170.3(13) . . . . ?
C225 N207 C232 N208 179.2(15) . . . . ?
C225 N207 C232 C231 6.8(15) . . . . ?
C225 C226 C227 C228 179.5(14) . . . . ?
C225 C226 C231 C230 -177.7(14) . . . . ?
C225 C226 C231 C232 6.2(16) . . . . ?
C226 C227 C228 C229 -2(2) . . . . ?
C226 C231 C232 N207 -8.2(17) . . . . ?
C226 C231 C232 N208 178.7(15) . . . . ?
C227 C226 C231 C230 2(2) . . . . ?
C227 C226 C231 C232 -173.6(13) . . . . ?
C227 C228 C229 C230 3(3) . . . . ?
C228 C229 C230 C231 -2(2) . . . . ?
C229 C230 C231 C226 -1(3) . . . . ?
C229 C230 C231 C232 174.3(16) . . . . ?
C230 C231 C232 N207 175.9(15) . . . . ?
C230 C231 C232 N208 3(3) . . . . ?
C231 C226 C227 C228 -1(2) . . . . ?
C232 N207 C225 N206 177.2(13) . . . . ?
C232 N207 C225 C226 -3.4(14) . . . . ?
C232 N208 C201 N201 6(2) . . . . ?
C232 N208 C201 C202 -176.6(14) . . . . ?
C401 N401 C407 K41 -114.8(13) . . . . ?
C401 N401 C407 C408 -81.9(17) . . . . ?
C401 N401 C413 K41 115.3(14) . . . . ?
C401 N401 C413 C414 156.2(16) . . . . ?
C402 O401 C403 K41 129.5(15) . . . . ?
C402 O401 C403 C404 175.6(15) . . . . ?
C403 O401 C402 K41 -130.9(16) . . . . ?
C403 O401 C402 C401 -81(2) . . . . ?
C404 O402 C405 K41 -131.1(16) . . . . ?
C404 O402 C405 C406 -77(2) . . . . ?
C405 O402 C404 K41 131.6(15) . . . . ?
C405 O402 C404 C403 179.6(15) . . . . ?
C406 N402 C412 K41 117.8(15) . . . . ?
C406 N402 C412 C411 153.9(15) . . . . ?
C406 N402 C418 K41 -113.6(15) . . . . ?
C406 N402 C418 C417 -80.0(19) . . . . ?
C407 N401 C401 K41 114.7(14) . . . . ?
C407 N401 C401 C402 149.8(14) . . . . ?
C407 N401 C413 K41 -116.9(15) . . . . ?
C407 N401 C413 C414 -76.0(19) . . . . ?
C408 O403 C409 K41 132.5(16) . . . . ?
C408 O403 C409 C410 -173.9(15) . . . . ?
C409 O403 C408 K41 -133.6(17) . . . . ?
C409 O403 C408 C407 -79.9(19) . . . . ?
C410 O404 C411 K41 -130.6(17) . . . . ?
C410 O404 C411 C412 -83(2) . . . . ?
C411 O404 C410 K41 131.5(17) . . . . ?
C411 O404 C410 C409 179.1(16) . . . . ?
C412 N402 C406 K41 -121.4(16) . . . . ?
C412 N402 C406 C405 -80.1(19) . . . . ?
C412 N402 C418 K41 121.0(15) . . . . ?
C412 N402 C418 C417 154.5(16) . . . . ?
C413 N401 C401 K41 -116.1(14) . . . . ?
C413 N401 C401 C402 -80.9(17) . . . . ?
C413 N401 C407 K41 117.7(14) . . . . ?
C413 N401 C407 C408 150.6(15) . . . . ?
C414 O405 C415 K41 125.2(16) . . . . ?
C414 O405 C415 C416 178.2(16) . . . . ?
C415 O405 C414 K41 -123.7(16) . . . . ?
C415 O405 C414 C413 -73(2) . . . . ?
C416 O406 C417 K41 -137(2) . . . . ?
C416 O406 C417 C418 -86(2) . . . . ?
C417 O406 C416 K41 135(2) . . . . ?
C417 O406 C416 C415 -177.7(17) . . . . ?
C418 N402 C406 K41 114.2(15) . . . . ?
C418 N402 C406 C405 155.5(16) . . . . ?
C418 N402 C412 K41 -117.8(15) . . . . ?
C418 N402 C412 C411 -81.8(19) . . . . ?
C501 N501 C507 Cs51 -117(2) . . . . ?
C501 N501 C507 C508 -79(2) . . . . ?
C501 N501 C513 Cs51 115.3(19) . . . . ?
C501 N501 C513 C514 154(2) . . . . ?
C502 O501 C503 Cs51 -123(2) . . . . ?
C502 O501 C503 C504 -166(2) . . . . ?
C503 O501 C502 Cs51 127(2) . . . . ?
C503 O501 C502 C501 -170(2) . . . . ?
C504 O502 C505 Cs51 122.2(18) . . . . ?
C504 O502 C505 C506 -173.0(18) . . . . ?
C505 O502 C504 Cs51 -120.2(18) . . . . ?
C505 O502 C504 C503 -171(2) . . . . ?
C506 N502 C512 Cs51 121.2(17) . . . . ?
C506 N502 C512 C511 156.7(17) . . . . ?
C506 N502 C518 Cs51 -115.0(15) . . . . ?
C506 N502 C518 C517 -78(2) . . . . ?
C507 N501 C501 Cs51 119(2) . . . . ?
C507 N501 C501 C502 157(2) . . . . ?
C507 N501 C513 Cs51 -121(2) . . . . ?
C507 N501 C513 C514 -82(3) . . . . ?
C508 O503 C509 Cs51 -112.9(17) . . . . ?
C508 O503 C509 C510 -172.5(18) . . . . ?
C509 O503 C508 Cs51 112.8(18) . . . . ?
C509 O503 C508 C507 176.2(19) . . . . ?
C510 O504 C511 Cs51 121.6(17) . . . . ?
C510 O504 C511 C512 -177.5(18) . . . . ?
C511 O504 C510 Cs51 -123.6(16) . . . . ?
C511 O504 C510 C509 -175.5(18) . . . . ?
C512 N502 C506 Cs51 -125.0(18) . . . . ?
C512 N502 C506 C505 -78(2) . . . . ?
C512 N502 C518 Cs51 123.1(17) . . . . ?
C512 N502 C518 C517 160.0(18) . . . . ?
C513 N501 C501 Cs51 -117(2) . . . . ?
C513 N501 C501 C502 -80(3) . . . . ?
C513 N501 C507 Cs51 120(2) . . . . ?
C513 N501 C507 C508 158(2) . . . . ?
C514 O505 C515 Cs51 -121(2) . . . . ?
C514 O505 C515 C516 -174.0(19) . . . . ?
C515 O505 C514 Cs51 123.1(19) . . . . ?
C515 O505 C514 C513 -179(2) . . . . ?
C516 O506 C517 Cs51 123.8(18) . . . . ?
C516 O506 C517 C518 -175.0(17) . . . . ?
C517 O506 C516 Cs51 -121.8(18) . . . . ?
C517 O506 C516 C515 -172.3(17) . . . . ?
C518 N502 C506 Cs51 114.6(16) . . . . ?
C518 N502 C506 C505 161.2(17) . . . . ?
C518 N502 C512 Cs51 -118.6(17) . . . . ?
C518 N502 C512 C511 -83(2) . . . . ?

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 -0.131 0.029 0.842 261.5 85.4 '1 C6H4Cl2'
2 -0.050 0.182 0.245 23.9 0.0 ?
3 0.050 0.818 0.745 23.9 0.0 ?
4 0.131 0.971 0.342 261.5 86.0 '1 C6H4Cl2'
5 0.110 0.343 0.812 12.5 0.0 ?
6 0.124 0.350 0.366 31.2 0.2 ?
7 0.140 0.545 0.983 17.9 0.0 ?
8 0.369 0.471 0.842 261.5 85.7 '1 C6H4Cl2'
9 0.360 0.045 0.483 17.9 0.0 ?
10 0.376 0.850 0.866 31.2 0.2 ?
11 0.390 0.843 0.312 12.5 0.0 ?
12 0.450 0.318 0.245 23.9 0.0 ?
13 0.631 0.529 0.342 261.5 85.7 '1 C6H4Cl2'
14 0.550 0.682 0.745 23.9 0.0 ?
15 0.610 0.157 0.812 12.5 0.0 ?
16 0.624 0.150 0.366 31.2 0.3 ?
17 0.640 0.955 0.983 17.9 0.0 ?
18 0.860 0.455 0.483 17.9 0.0 ?
19 0.876 0.650 0.866 31.2 0.3 ?
20 0.890 0.657 0.312 12.5 0.0 ?

####################################################################### 
# 
# 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_exp_1134_int1
_database_code_depnum_ccdc_archive 'CCDC 2115715'
loop_
_audit_author_name
_audit_author_address
'Alexey Kuzmin'
;Institute of Solid State Physics Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2021-10-14 deposited with the CCDC.	2021-12-29 downloaded from the CCDC.
;
_audit_creation_date             2021-10-10
_chemical_oxdiff_formula         C312Cl8Cr4N4O40Ru12Sn4
_diffrn_orient_matrix_UB_11      -0.0063322000
_diffrn_orient_matrix_UB_12      0.0331640000
_diffrn_orient_matrix_UB_13      0.0107693000
_diffrn_orient_matrix_UB_21      -0.0410932000
_diffrn_orient_matrix_UB_22      -0.0071595000
_diffrn_orient_matrix_UB_23      0.0022128000
_diffrn_orient_matrix_UB_31      0.0084041000
_diffrn_orient_matrix_UB_32      -0.0099376000
_diffrn_orient_matrix_UB_33      0.0343039000
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_audit_creation_method           
;
FinalCif V89 by Daniel Kratzert, Freiburg 2021,
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C69 H50 Cl2 Cr N8 O11 Ru3 Sn'
_chemical_formula_moiety         'C43 H16 N8 O11 Ru3 Sn, C20 H30 Cr, C6 H4 Cl2'
_chemical_formula_weight         1711.97
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_chemical_melting_point          ?
_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:
 C103(H103), C104(H104), C105(H105), C106(H106), C111(H111), C112(H112),
 C113(H113), C114(H114), C119(H119), C120(H120), C121(H121), C122(H122),
 C127(H127), C128(H128), C129(H129), C130(H130), C403(H403), C404(H404),
 C405(H405), C406(H406)
2.b Idealised Me refined as rotating group:
 C306(H30A,H30B,H30C), C307(H30D,H30E,H30F), C308(H30G,H30H,H30I), C309(H30J,
 H30K,H30L), C310(H31A,H31B,H31C), C316(H31D,H31E,H31F), C317(H31G,H31H,H31I),
 C318(H31J,H31K,H31L), C319(H31M,H31N,H31O), C320(H32A,H32B,H32C)
;
_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 1.247
_oxdiff_exptl_absorpt_empirical_full_min 0.873
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.78010(10)
_cell_length_b                   20.05930(10)
_cell_length_c                   19.76710(10)
_cell_angle_alpha                90
_cell_angle_beta                 94.8720(10)
_cell_angle_gamma                90
_cell_volume                     6629.51(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    119.95(10)
_cell_measurement_reflns_used    68094
_cell_measurement_theta_min      1.8400
_cell_measurement_theta_max      35.0940
_exptl_crystal_description       block
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_F_000             3392
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    1.346
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.88838
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.118a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.629
_shelx_estimated_absorpt_T_max   0.824
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      119.95(10)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_radiation_probe          x-ray
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_detector_area_resol_mean 10.4566
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support ?
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -11.00  68.00   1.00   25.00    --   25.71 -99.00-120.00   79
  2  ω    -48.00  43.00   1.00   25.00    --   25.71 -57.00  30.00   91
  3  ω     -8.00  97.00   1.00   25.00    --   25.71  77.00 150.00  105
  4  ω     -4.00  94.00   1.00   25.00    --   25.71  57.00 -60.00   98
  5  ω     -8.00  98.00   1.00   25.00    --   25.71  77.00  30.00  106
  6  ω    -25.00  68.00   1.00   25.00    --   25.71 -99.00   0.00   93
  7  ω    -25.00  68.00   1.00   25.00    --   25.71 -99.00 150.00   93
  8  ω     -2.00  63.00   1.00   25.00    --  -26.02   0.00 -60.00   65
  9  ω    -99.00 -46.00   1.00   25.00    --  -26.02   0.00 -60.00   53
;
_diffrn_reflns_number            179021
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_theta_min         1.586
_diffrn_reflns_theta_max         35.250
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             28227
_reflns_number_gt                23076
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0217P)²+3.7572P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         28227
_refine_ls_number_parameters     866
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0267
_refine_ls_wR_factor_ref         0.0603
_refine_ls_wR_factor_gt          0.0550
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.863
_refine_diff_density_min         -0.936
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 -1 0.0807
-1 0 1 0.0734
2 -1 2 0.1416
-2 1 -2 0.1485
0 1 0 0.0669
0 -1 0 0.0804

loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9987 -0.0002 -0.9986 -0.0171 -0.0432 -0.0259
-0.9987 0.0002 0.9986 0.0171 0.0432 0.0259
1.9974 -0.9993 1.9973 -0.0243 -0.0705 0.0952
-1.9974 0.9993 -1.9973 0.0243 0.0705 -0.0952
0.0002 0.9987 -0.0002 0.0331 -0.0072 -0.0099
-0.0002 -0.9987 0.0002 -0.0331 0.0072 0.0099

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
Sn10 Sn 0.62661(2) 0.73844(2) 0.19827(2) 0.01053(2) Uani 1 1 d . . . . .
Ru1 Ru 0.52672(2) 0.67609(2) 0.38897(2) 0.01645(2) Uani 1 1 d . . . . .
Ru2 Ru 0.62853(2) 0.56161(2) 0.40145(2) 0.02046(3) Uani 1 1 d . . . . .
Ru20 Ru 0.64425(2) 0.65195(2) 0.29452(2) 0.01178(2) Uani 1 1 d . . . . .
O201 O 0.80700(8) 0.60378(9) 0.26226(8) 0.0442(4) Uani 1 1 d . . . . .
O202 O 0.72754(7) 0.76600(6) 0.37622(6) 0.0241(2) Uani 1 1 d . . . . .
O203 O 0.55165(8) 0.55857(6) 0.19227(6) 0.0265(2) Uani 1 1 d . . . . .
O204 O 0.78195(8) 0.63265(8) 0.45874(7) 0.0349(3) Uani 1 1 d . . . . .
O205 O 0.74445(14) 0.45282(10) 0.36519(9) 0.0717(7) Uani 1 1 d . . . . .
O206 O 0.58588(10) 0.52370(8) 0.54387(7) 0.0435(4) Uani 1 1 d . . . . .
O207 O 0.48435(11) 0.49379(9) 0.32140(8) 0.0496(4) Uani 1 1 d . . . . .
O208 O 0.64638(7) 0.72039(6) 0.50686(6) 0.0243(2) Uani 1 1 d . . . . .
O209 O 0.40814(8) 0.62701(8) 0.48732(7) 0.0343(3) Uani 1 1 d . . . . .
O210 O 0.42274(8) 0.63981(9) 0.25823(7) 0.0390(4) Uani 1 1 d . . . . .
O211 O 0.46023(11) 0.81756(8) 0.38347(8) 0.0499(4) Uani 1 1 d . . . . .
N101 N 0.80204(7) 0.83575(6) 0.22894(6) 0.0158(2) Uani 1 1 d . . . . .
N102 N 0.74023(7) 0.74971(6) 0.15412(6) 0.0127(2) Uani 1 1 d . . . . .
N103 N 0.72409(7) 0.66527(6) 0.06489(6) 0.0134(2) Uani 1 1 d . . . . .
N104 N 0.59352(7) 0.69978(6) 0.09778(6) 0.0127(2) Uani 1 1 d . . . . .
N105 N 0.44817(7) 0.70882(6) 0.09200(6) 0.0148(2) Uani 1 1 d . . . . .
N106 N 0.51099(7) 0.78548(6) 0.17727(6) 0.0129(2) Uani 1 1 d . . . . .
N107 N 0.52696(7) 0.87793(6) 0.25837(6) 0.0148(2) Uani 1 1 d . . . . .
N108 N 0.65739(7) 0.83829(6) 0.23079(6) 0.0133(2) Uani 1 1 d . . . . .
C101 C 0.80324(8) 0.78790(7) 0.18124(7) 0.0143(2) Uani 1 1 d . . . . .
C102 C 0.87355(8) 0.77032(7) 0.14850(7) 0.0152(2) Uani 1 1 d . . . . .
C103 C 0.95138(9) 0.79636(8) 0.15392(8) 0.0192(3) Uani 1 1 d . . . . .
H103 H 0.966126 0.831714 0.184421 0.023 Uiso 1 1 calc R U . . .
C104 C 1.00583(9) 0.76883(9) 0.11339(8) 0.0226(3) Uani 1 1 d . . . . .
H104 H 1.059148 0.785191 0.116563 0.027 Uiso 1 1 calc R U . . .
C105 C 0.98389(9) 0.71672(9) 0.06719(8) 0.0211(3) Uani 1 1 d . . . . .
H105 H 1.023001 0.698347 0.040549 0.025 Uiso 1 1 calc R U . . .
C106 C 0.90683(8) 0.69207(8) 0.06009(7) 0.0173(3) Uani 1 1 d . . . . .
H106 H 0.891954 0.657871 0.028242 0.021 Uiso 1 1 calc R U . . .
C107 C 0.85116(8) 0.71930(7) 0.10157(7) 0.0143(2) Uani 1 1 d . . . . .
C108 C 0.76763(8) 0.70784(7) 0.10569(7) 0.0129(2) Uani 1 1 d . . . . .
C109 C 0.64564(8) 0.66298(7) 0.06115(7) 0.0126(2) Uani 1 1 d . . . . .
C110 C 0.59910(8) 0.62090(7) 0.01255(7) 0.0134(2) Uani 1 1 d . . . . .
C111 C 0.62317(9) 0.57518(7) -0.03470(7) 0.0171(3) Uani 1 1 d . . . . .
H111 H 0.678181 0.567167 -0.039627 0.021 Uiso 1 1 calc R U . . .
C112 C 0.56364(9) 0.54178(8) -0.07431(8) 0.0190(3) Uani 1 1 d . . . . .
H112 H 0.577943 0.509726 -0.106519 0.023 Uiso 1 1 calc R U . . .
C113 C 0.48265(9) 0.55479(8) -0.06735(8) 0.0192(3) Uani 1 1 d . . . . .
H113 H 0.443079 0.531170 -0.095002 0.023 Uiso 1 1 calc R U . . .
C114 C 0.45874(9) 0.60131(7) -0.02109(7) 0.0170(3) Uani 1 1 d . . . . .
H114 H 0.403750 0.610526 -0.017364 0.020 Uiso 1 1 calc R U . . .
C115 C 0.51844(8) 0.63397(7) 0.01966(7) 0.0135(2) Uani 1 1 d . . . . .
C116 C 0.51518(8) 0.68387(7) 0.07332(7) 0.0130(2) Uani 1 1 d . . . . .
C117 C 0.44663(8) 0.75786(7) 0.13878(7) 0.0134(2) Uani 1 1 d . . . . .
C118 C 0.37527(8) 0.79231(7) 0.15395(7) 0.0150(2) Uani 1 1 d . . . . .
C119 C 0.29531(9) 0.78739(8) 0.12742(8) 0.0214(3) Uani 1 1 d . . . . .
H119 H 0.279296 0.755434 0.093485 0.026 Uiso 1 1 calc R U . . .
C120 C 0.24060(9) 0.83046(9) 0.15219(9) 0.0264(3) Uani 1 1 d . . . . .
H120 H 0.186115 0.827993 0.134868 0.032 Uiso 1 1 calc R U . . .
C121 C 0.26368(9) 0.87806(9) 0.20262(9) 0.0262(3) Uani 1 1 d . . . . .
H121 H 0.224266 0.906265 0.219239 0.031 Uiso 1 1 calc R U . . .
C122 C 0.34223(9) 0.88445(8) 0.22825(8) 0.0210(3) Uani 1 1 d . . . . .
H122 H 0.357801 0.917021 0.261680 0.025 Uiso 1 1 calc R U . . .
C123 C 0.39836(8) 0.84119(7) 0.20325(7) 0.0154(2) Uani 1 1 d . . . . .
C124 C 0.48337(8) 0.83625(7) 0.21643(7) 0.0141(2) Uani 1 1 d . . . . .
C125 C 0.60526(8) 0.87876(7) 0.26362(7) 0.0139(2) Uani 1 1 d . . . . .
C126 C 0.65208(8) 0.92740(7) 0.30502(7) 0.0146(2) Uani 1 1 d . . . . .
C127 C 0.62982(9) 0.97986(7) 0.34549(8) 0.0178(3) Uani 1 1 d . . . . .
H127 H 0.575134 0.989000 0.350723 0.021 Uiso 1 1 calc R U . . .
C128 C 0.69039(10) 1.01844(8) 0.37798(8) 0.0211(3) Uani 1 1 d . . . . .
H128 H 0.676951 1.054328 0.406231 0.025 Uiso 1 1 calc R U . . .
C129 C 0.77080(10) 1.00518(8) 0.36967(8) 0.0223(3) Uani 1 1 d . . . . .
H129 H 0.811070 1.032023 0.392771 0.027 Uiso 1 1 calc R U . . .
C130 C 0.79307(9) 0.95341(8) 0.32822(8) 0.0205(3) Uani 1 1 d . . . . .
H130 H 0.847657 0.944987 0.321921 0.025 Uiso 1 1 calc R U . . .
C131 C 0.73249(9) 0.91466(7) 0.29652(7) 0.0158(2) Uani 1 1 d . . . . .
C132 C 0.73529(8) 0.85862(7) 0.24993(7) 0.0142(2) Uani 1 1 d . . . . .
C201 C 0.74412(10) 0.62072(9) 0.27193(8) 0.0237(3) Uani 1 1 d . . . . .
C202 C 0.69389(9) 0.72269(8) 0.34893(7) 0.0168(3) Uani 1 1 d . . . . .
C203 C 0.58435(9) 0.59161(8) 0.23280(8) 0.0182(3) Uani 1 1 d . . . . .
C204 C 0.72294(10) 0.61002(9) 0.43616(9) 0.0241(3) Uani 1 1 d . . . . .
C205 C 0.69921(15) 0.49243(10) 0.37753(10) 0.0412(5) Uani 1 1 d . . . . .
C206 C 0.59960(12) 0.53595(9) 0.48981(9) 0.0295(4) Uani 1 1 d . . . . .
C207 C 0.53593(13) 0.52147(10) 0.35008(9) 0.0346(4) Uani 1 1 d . . . . .
C208 C 0.60520(9) 0.70170(8) 0.46190(8) 0.0185(3) Uani 1 1 d . . . . .
C209 C 0.45293(10) 0.64395(9) 0.45079(8) 0.0237(3) Uani 1 1 d . . . . .
C210 C 0.46626(10) 0.65024(10) 0.30470(9) 0.0277(4) Uani 1 1 d . . . . .
C211 C 0.48588(11) 0.76526(10) 0.38118(9) 0.0277(4) Uani 1 1 d . . . . .
Cr30 Cr 0.89864(2) 0.35554(2) 0.63056(2) 0.01812(5) Uani 1 1 d . . . . .
C301 C 0.97877(11) 0.27836(9) 0.59411(11) 0.0317(4) Uani 1 1 d . . . . .
C302 C 0.91176(11) 0.24646(8) 0.61951(9) 0.0263(3) Uani 1 1 d . . . . .
C303 C 0.84112(10) 0.26782(8) 0.57970(8) 0.0229(3) Uani 1 1 d . . . . .
C304 C 0.86524(11) 0.31337(9) 0.53006(8) 0.0268(3) Uani 1 1 d . . . . .
C305 C 0.95026(12) 0.31953(9) 0.53891(10) 0.0309(4) Uani 1 1 d . . . . .
C306 C 1.06510(13) 0.26792(13) 0.62014(16) 0.0564(7) Uani 1 1 d . . . . .
H30A H 1.094841 0.309544 0.615880 0.085 Uiso 1 1 calc R U . . .
H30B H 1.088549 0.232928 0.593486 0.085 Uiso 1 1 calc R U . . .
H30C H 1.067936 0.254518 0.667963 0.085 Uiso 1 1 calc R U . . .
C307 C 0.91463(16) 0.19743(10) 0.67683(11) 0.0438(5) Uani 1 1 d . . . . .
H30D H 0.956816 0.210338 0.711703 0.066 Uiso 1 1 calc R U . . .
H30E H 0.925981 0.152853 0.659768 0.066 Uiso 1 1 calc R U . . .
H30F H 0.862969 0.197011 0.696528 0.066 Uiso 1 1 calc R U . . .
C308 C 0.75761(11) 0.24429(10) 0.58803(11) 0.0348(4) Uani 1 1 d . . . . .
H30G H 0.750598 0.238760 0.636419 0.052 Uiso 1 1 calc R U . . .
H30H H 0.748520 0.201509 0.564698 0.052 Uiso 1 1 calc R U . . .
H30I H 0.719200 0.277238 0.568395 0.052 Uiso 1 1 calc R U . . .
C309 C 0.81184(15) 0.34975(11) 0.47783(10) 0.0420(5) Uani 1 1 d . . . . .
H30J H 0.755824 0.340866 0.485261 0.063 Uiso 1 1 calc R U . . .
H30K H 0.822556 0.334434 0.432401 0.063 Uiso 1 1 calc R U . . .
H30L H 0.822219 0.397734 0.481653 0.063 Uiso 1 1 calc R U . . .
C310 C 1.00099(16) 0.36186(12) 0.49664(12) 0.0507(6) Uani 1 1 d . . . . .
H31A H 0.968368 0.397886 0.475317 0.076 Uiso 1 1 calc R U . . .
H31B H 1.022199 0.334298 0.461380 0.076 Uiso 1 1 calc R U . . .
H31C H 1.045432 0.380960 0.525714 0.076 Uiso 1 1 calc R U . . .
C311 C 0.94683(10) 0.45041(8) 0.67334(8) 0.0204(3) Uani 1 1 d . . . . .
C312 C 0.93543(10) 0.40546(8) 0.72747(8) 0.0216(3) Uani 1 1 d . . . . .
C313 C 0.85233(10) 0.38944(8) 0.72517(8) 0.0228(3) Uani 1 1 d . . . . .
C314 C 0.81231(10) 0.42546(8) 0.66986(8) 0.0215(3) Uani 1 1 d . . . . .
C315 C 0.87064(10) 0.46295(8) 0.63770(8) 0.0206(3) Uani 1 1 d . . . . .
C316 C 1.02441(11) 0.48101(9) 0.65653(10) 0.0297(4) Uani 1 1 d . . . . .
H31D H 1.030517 0.524999 0.677920 0.045 Uiso 1 1 calc R U . . .
H31E H 1.024433 0.485743 0.607189 0.045 Uiso 1 1 calc R U . . .
H31F H 1.068918 0.452263 0.673518 0.045 Uiso 1 1 calc R U . . .
C317 C 0.99857(13) 0.38013(10) 0.77967(10) 0.0340(4) Uani 1 1 d . . . . .
H31G H 1.051574 0.392132 0.766189 0.051 Uiso 1 1 calc R U . . .
H31H H 0.994474 0.331527 0.783034 0.051 Uiso 1 1 calc R U . . .
H31I H 0.990823 0.400218 0.823831 0.051 Uiso 1 1 calc R U . . .
C318 C 0.81513(13) 0.34231(10) 0.77240(10) 0.0336(4) Uani 1 1 d . . . . .
H31J H 0.834109 0.296922 0.764905 0.050 Uiso 1 1 calc R U . . .
H31K H 0.756790 0.343758 0.763641 0.050 Uiso 1 1 calc R U . . .
H31L H 0.830209 0.355495 0.819494 0.050 Uiso 1 1 calc R U . . .
C319 C 0.72397(11) 0.42465(11) 0.64991(11) 0.0343(4) Uani 1 1 d . . . . .
H31M H 0.701703 0.381574 0.662170 0.051 Uiso 1 1 calc R U . . .
H31N H 0.714441 0.431398 0.600783 0.051 Uiso 1 1 calc R U . . .
H31O H 0.698114 0.460442 0.673734 0.051 Uiso 1 1 calc R U . . .
C320 C 0.85476(12) 0.50974(9) 0.57872(9) 0.0295(4) Uani 1 1 d . . . . .
H32A H 0.853524 0.555694 0.595432 0.044 Uiso 1 1 calc R U . . .
H32B H 0.803132 0.498810 0.554307 0.044 Uiso 1 1 calc R U . . .
H32C H 0.897265 0.505235 0.547953 0.044 Uiso 1 1 calc R U . . .
Cl1 Cl 0.09384(3) 0.46819(3) 0.09890(3) 0.04409(13) Uani 1 1 d . . . . .
Cl40 Cl 0.26592(3) 0.50160(2) 0.16804(2) 0.03085(9) Uani 1 1 d . . . . .
C401 C 0.15053(11) 0.53179(9) 0.06785(9) 0.0259(3) Uani 1 1 d . . . . .
C402 C 0.22661(10) 0.54600(8) 0.09768(8) 0.0226(3) Uani 1 1 d . . . . .
C403 C 0.27155(10) 0.59690(9) 0.07196(9) 0.0246(3) Uani 1 1 d . . . . .
H403 H 0.323396 0.606962 0.092501 0.029 Uiso 1 1 calc R U . . .
C404 C 0.23987(11) 0.63284(9) 0.01599(9) 0.0265(3) Uani 1 1 d . . . . .
H404 H 0.270485 0.667371 -0.002084 0.032 Uiso 1 1 calc R U . . .
C405 C 0.16423(12) 0.61883(9) -0.01365(9) 0.0283(4) Uani 1 1 d . . . . .
H405 H 0.143000 0.643783 -0.051871 0.034 Uiso 1 1 calc R U . . .
C406 C 0.11911(12) 0.56827(9) 0.01237(9) 0.0294(4) Uani 1 1 d . . . . .
H406 H 0.066944 0.558784 -0.007826 0.035 Uiso 1 1 calc R U . . .


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
Sn10 Ru20 2.57338(14) . ?
Sn10 N102 2.1750(11) . ?
Sn10 N104 2.1606(11) . ?
Sn10 N106 2.1656(11) . ?
Sn10 N108 2.1529(12) . ?
Ru1 Ru2 2.86017(18) . ?
Ru1 Ru20 2.86968(16) . ?
Ru1 C208 1.9375(16) . ?
Ru1 C209 1.9232(16) . ?
Ru1 C210 1.9458(18) . ?
Ru1 C211 1.9171(19) . ?
Ru2 Ru20 2.81351(16) . ?
Ru2 C204 1.9337(19) . ?
Ru2 C205 1.911(2) . ?
Ru2 C206 1.9223(18) . ?
Ru2 C207 1.956(2) . ?
Ru20 C201 1.8781(16) . ?
Ru20 C202 1.9266(15) . ?
Ru20 C203 1.9379(15) . ?
O201 C201 1.140(2) . ?
O202 C202 1.1458(19) . ?
O203 C203 1.1434(19) . ?
O204 C204 1.145(2) . ?
O205 C205 1.139(3) . ?
O206 C206 1.139(2) . ?
O207 C207 1.138(2) . ?
O208 C208 1.1416(19) . ?
O209 C209 1.138(2) . ?
O210 C210 1.143(2) . ?
O211 C211 1.136(2) . ?
N101 C101 1.3468(18) . ?
N101 C132 1.3101(18) . ?
N102 C101 1.3769(17) . ?
N102 C108 1.3813(18) . ?
N103 C108 1.3465(18) . ?
N103 C109 1.3130(17) . ?
N104 C109 1.3934(18) . ?
N104 C116 1.3985(17) . ?
N105 C116 1.3122(18) . ?
N105 C117 1.3519(18) . ?
N106 C117 1.3830(17) . ?
N106 C124 1.3827(18) . ?
N107 C124 1.3485(18) . ?
N107 C125 1.3093(18) . ?
N108 C125 1.3935(18) . ?
N108 C132 1.3908(17) . ?
C101 C102 1.437(2) . ?
C102 C103 1.402(2) . ?
C102 C107 1.411(2) . ?
C103 H103 0.9500 . ?
C103 C104 1.381(2) . ?
C104 H104 0.9500 . ?
C104 C105 1.416(2) . ?
C105 H105 0.9500 . ?
C105 C106 1.380(2) . ?
C106 H106 0.9500 . ?
C106 C107 1.405(2) . ?
C107 C108 1.4295(19) . ?
C109 C110 1.4553(19) . ?
C110 C111 1.393(2) . ?
C110 C115 1.3975(19) . ?
C111 H111 0.9500 . ?
C111 C112 1.388(2) . ?
C112 H112 0.9500 . ?
C112 C113 1.402(2) . ?
C113 H113 0.9500 . ?
C113 C114 1.389(2) . ?
C114 H114 0.9500 . ?
C114 C115 1.3945(19) . ?
C115 C116 1.4628(19) . ?
C117 C118 1.4360(19) . ?
C118 C119 1.402(2) . ?
C118 C123 1.413(2) . ?
C119 H119 0.9500 . ?
C119 C120 1.380(2) . ?
C120 H120 0.9500 . ?
C120 C121 1.410(2) . ?
C121 H121 0.9500 . ?
C121 C122 1.377(2) . ?
C122 H122 0.9500 . ?
C122 C123 1.401(2) . ?
C123 C124 1.4317(19) . ?
C125 C126 1.4593(19) . ?
C126 C127 1.392(2) . ?
C126 C131 1.397(2) . ?
C127 H127 0.9500 . ?
C127 C128 1.390(2) . ?
C128 H128 0.9500 . ?
C128 C129 1.399(2) . ?
C129 H129 0.9500 . ?
C129 C130 1.393(2) . ?
C130 H130 0.9500 . ?
C130 C131 1.386(2) . ?
C131 C132 1.456(2) . ?
Cr30 C301 2.2110(17) . ?
Cr30 C302 2.2118(17) . ?
Cr30 C303 2.2076(16) . ?
Cr30 C304 2.1879(16) . ?
Cr30 C305 2.1956(17) . ?
Cr30 C311 2.2079(15) . ?
Cr30 C312 2.2029(15) . ?
Cr30 C313 2.1933(16) . ?
Cr30 C314 2.2047(16) . ?
Cr30 C315 2.2122(16) . ?
C301 C302 1.422(3) . ?
C301 C305 1.419(3) . ?
C301 C306 1.510(3) . ?
C302 C303 1.432(2) . ?
C302 C307 1.498(3) . ?
C303 C304 1.424(3) . ?
C303 C308 1.501(2) . ?
C304 C305 1.428(3) . ?
C304 C309 1.498(3) . ?
C305 C310 1.505(3) . ?
C306 H30A 0.9800 . ?
C306 H30B 0.9800 . ?
C306 H30C 0.9800 . ?
C307 H30D 0.9800 . ?
C307 H30E 0.9800 . ?
C307 H30F 0.9800 . ?
C308 H30G 0.9800 . ?
C308 H30H 0.9800 . ?
C308 H30I 0.9800 . ?
C309 H30J 0.9800 . ?
C309 H30K 0.9800 . ?
C309 H30L 0.9800 . ?
C310 H31A 0.9800 . ?
C310 H31B 0.9800 . ?
C310 H31C 0.9800 . ?
C311 C312 1.425(2) . ?
C311 C315 1.429(2) . ?
C311 C316 1.502(2) . ?
C312 C313 1.428(2) . ?
C312 C317 1.503(2) . ?
C313 C314 1.430(2) . ?
C313 C318 1.501(2) . ?
C314 C315 1.426(2) . ?
C314 C319 1.501(2) . ?
C315 C320 1.503(2) . ?
C316 H31D 0.9800 . ?
C316 H31E 0.9800 . ?
C316 H31F 0.9800 . ?
C317 H31G 0.9800 . ?
C317 H31H 0.9800 . ?
C317 H31I 0.9800 . ?
C318 H31J 0.9800 . ?
C318 H31K 0.9800 . ?
C318 H31L 0.9800 . ?
C319 H31M 0.9800 . ?
C319 H31N 0.9800 . ?
C319 H31O 0.9800 . ?
C320 H32A 0.9800 . ?
C320 H32B 0.9800 . ?
C320 H32C 0.9800 . ?
Cl1 C401 1.7344(17) . ?
Cl40 C402 1.7340(17) . ?
C401 C402 1.389(2) . ?
C401 C406 1.385(3) . ?
C402 C403 1.391(2) . ?
C403 H403 0.9500 . ?
C403 C404 1.388(2) . ?
C404 H404 0.9500 . ?
C404 C405 1.381(3) . ?
C405 H405 0.9500 . ?
C405 C406 1.390(3) . ?
C406 H406 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N102 Sn10 Ru20 108.48(3) . . ?
N104 Sn10 Ru20 116.24(3) . . ?
N104 Sn10 N102 80.44(4) . . ?
N104 Sn10 N106 79.87(4) . . ?
N106 Sn10 Ru20 118.71(3) . . ?
N106 Sn10 N102 132.80(4) . . ?
N108 Sn10 Ru20 113.38(3) . . ?
N108 Sn10 N102 80.03(4) . . ?
N108 Sn10 N104 130.16(4) . . ?
N108 Sn10 N106 80.81(4) . . ?
Ru2 Ru1 Ru20 58.816(4) . . ?
C208 Ru1 Ru2 77.62(4) . . ?
C208 Ru1 Ru20 93.88(4) . . ?
C208 Ru1 C210 168.43(6) . . ?
C209 Ru1 Ru2 95.06(5) . . ?
C209 Ru1 Ru20 150.68(5) . . ?
C209 Ru1 C208 92.85(6) . . ?
C209 Ru1 C210 97.91(7) . . ?
C210 Ru1 Ru2 97.13(6) . . ?
C210 Ru1 Ru20 74.65(5) . . ?
C211 Ru1 Ru2 164.34(6) . . ?
C211 Ru1 Ru20 111.46(5) . . ?
C211 Ru1 C208 91.61(7) . . ?
C211 Ru1 C209 96.82(7) . . ?
C211 Ru1 C210 91.32(8) . . ?
Ru20 Ru2 Ru1 60.761(4) . . ?
C204 Ru2 Ru1 95.32(5) . . ?
C204 Ru2 Ru20 79.44(5) . . ?
C204 Ru2 C207 169.03(7) . . ?
C205 Ru2 Ru1 160.13(6) . . ?
C205 Ru2 Ru20 100.49(7) . . ?
C205 Ru2 C204 86.87(9) . . ?
C205 Ru2 C206 103.90(9) . . ?
C205 Ru2 C207 93.16(10) . . ?
C206 Ru2 Ru1 95.64(6) . . ?
C206 Ru2 Ru20 154.44(6) . . ?
C206 Ru2 C204 94.28(7) . . ?
C206 Ru2 C207 96.36(8) . . ?
C207 Ru2 Ru1 80.99(6) . . ?
C207 Ru2 Ru20 89.78(5) . . ?
Sn10 Ru20 Ru1 108.964(5) . . ?
Sn10 Ru20 Ru2 167.810(6) . . ?
Ru2 Ru20 Ru1 60.423(4) . . ?
C201 Ru20 Sn10 95.63(5) . . ?
C201 Ru20 Ru1 152.54(5) . . ?
C201 Ru20 Ru2 96.10(5) . . ?
C201 Ru20 C202 91.50(7) . . ?
C201 Ru20 C203 93.88(7) . . ?
C202 Ru20 Sn10 86.17(4) . . ?
C202 Ru20 Ru1 78.52(4) . . ?
C202 Ru20 Ru2 96.82(4) . . ?
C202 Ru20 C203 171.11(6) . . ?
C203 Ru20 Sn10 86.26(4) . . ?
C203 Ru20 Ru1 99.59(4) . . ?
C203 Ru20 Ru2 89.65(4) . . ?
C132 N101 C101 122.37(12) . . ?
C101 N102 Sn10 124.89(9) . . ?
C101 N102 C108 108.56(11) . . ?
C108 N102 Sn10 124.72(9) . . ?
C109 N103 C108 123.11(12) . . ?
C109 N104 Sn10 122.98(9) . . ?
C109 N104 C116 108.21(11) . . ?
C116 N104 Sn10 124.08(9) . . ?
C116 N105 C117 122.45(12) . . ?
C117 N106 Sn10 125.16(9) . . ?
C124 N106 Sn10 123.43(9) . . ?
C124 N106 C117 108.66(11) . . ?
C125 N107 C124 123.02(12) . . ?
C125 N108 Sn10 122.47(9) . . ?
C132 N108 Sn10 123.38(9) . . ?
C132 N108 C125 108.37(11) . . ?
N101 C101 N102 127.76(13) . . ?
N101 C101 C102 123.50(12) . . ?
N102 C101 C102 108.72(12) . . ?
C103 C102 C101 132.00(14) . . ?
C103 C102 C107 120.99(13) . . ?
C107 C102 C101 106.93(12) . . ?
C102 C103 H103 121.2 . . ?
C104 C103 C102 117.69(14) . . ?
C104 C103 H103 121.2 . . ?
C103 C104 H104 119.3 . . ?
C103 C104 C105 121.39(14) . . ?
C105 C104 H104 119.3 . . ?
C104 C105 H105 119.3 . . ?
C106 C105 C104 121.33(14) . . ?
C106 C105 H105 119.3 . . ?
C105 C106 H106 121.1 . . ?
C105 C106 C107 117.71(14) . . ?
C107 C106 H106 121.1 . . ?
C102 C107 C108 106.68(12) . . ?
C106 C107 C102 120.85(13) . . ?
C106 C107 C108 132.42(13) . . ?
N102 C108 C107 109.10(12) . . ?
N103 C108 N102 127.24(12) . . ?
N103 C108 C107 123.55(12) . . ?
N103 C109 N104 128.52(12) . . ?
N103 C109 C110 122.46(12) . . ?
N104 C109 C110 108.97(11) . . ?
C111 C110 C109 130.89(13) . . ?
C111 C110 C115 121.97(13) . . ?
C115 C110 C109 107.14(12) . . ?
C110 C111 H111 121.3 . . ?
C112 C111 C110 117.39(13) . . ?
C112 C111 H111 121.3 . . ?
C111 C112 H112 119.6 . . ?
C111 C112 C113 120.80(14) . . ?
C113 C112 H112 119.6 . . ?
C112 C113 H113 119.1 . . ?
C114 C113 C112 121.74(14) . . ?
C114 C113 H113 119.1 . . ?
C113 C114 H114 121.2 . . ?
C113 C114 C115 117.54(13) . . ?
C115 C114 H114 121.2 . . ?
C110 C115 C116 107.30(12) . . ?
C114 C115 C110 120.54(13) . . ?
C114 C115 C116 132.16(13) . . ?
N104 C116 C115 108.36(11) . . ?
N105 C116 N104 128.21(12) . . ?
N105 C116 C115 123.41(12) . . ?
N105 C117 N106 127.48(12) . . ?
N105 C117 C118 123.90(12) . . ?
N106 C117 C118 108.56(12) . . ?
C119 C118 C117 132.56(13) . . ?
C119 C118 C123 120.29(13) . . ?
C123 C118 C117 107.06(12) . . ?
C118 C119 H119 121.1 . . ?
C120 C119 C118 117.87(14) . . ?
C120 C119 H119 121.1 . . ?
C119 C120 H120 119.2 . . ?
C119 C120 C121 121.56(14) . . ?
C121 C120 H120 119.2 . . ?
C120 C121 H121 119.3 . . ?
C122 C121 C120 121.31(15) . . ?
C122 C121 H121 119.3 . . ?
C121 C122 H122 121.2 . . ?
C121 C122 C123 117.61(14) . . ?
C123 C122 H122 121.2 . . ?
C118 C123 C124 106.74(12) . . ?
C122 C123 C118 121.32(13) . . ?
C122 C123 C124 131.91(14) . . ?
N106 C124 C123 108.98(12) . . ?
N107 C124 N106 127.65(13) . . ?
N107 C124 C123 123.30(13) . . ?
N107 C125 N108 128.40(13) . . ?
N107 C125 C126 122.80(13) . . ?
N108 C125 C126 108.74(12) . . ?
C127 C126 C125 132.05(13) . . ?
C127 C126 C131 121.08(13) . . ?
C131 C126 C125 106.83(12) . . ?
C126 C127 H127 121.1 . . ?
C128 C127 C126 117.71(14) . . ?
C128 C127 H127 121.1 . . ?
C127 C128 H128 119.5 . . ?
C127 C128 C129 120.98(14) . . ?
C129 C128 H128 119.5 . . ?
C128 C129 H129 119.3 . . ?
C130 C129 C128 121.35(14) . . ?
C130 C129 H129 119.3 . . ?
C129 C130 H130 121.3 . . ?
C131 C130 C129 117.44(14) . . ?
C131 C130 H130 121.3 . . ?
C126 C131 C132 107.50(12) . . ?
C130 C131 C126 121.43(14) . . ?
C130 C131 C132 131.05(14) . . ?
N101 C132 N108 128.33(13) . . ?
N101 C132 C131 123.03(13) . . ?
N108 C132 C131 108.55(12) . . ?
O201 C201 Ru20 175.25(15) . . ?
O202 C202 Ru20 173.55(13) . . ?
O203 C203 Ru20 174.55(14) . . ?
O204 C204 Ru2 173.16(15) . . ?
O205 C205 Ru2 176.5(2) . . ?
O206 C206 Ru2 175.61(18) . . ?
O207 C207 Ru2 175.1(2) . . ?
O208 C208 Ru1 173.95(13) . . ?
O209 C209 Ru1 177.70(17) . . ?
O210 C210 Ru1 171.01(16) . . ?
O211 C211 Ru1 172.88(16) . . ?
C301 Cr30 C302 37.51(7) . . ?
C301 Cr30 C315 147.26(7) . . ?
C302 Cr30 C315 173.34(7) . . ?
C303 Cr30 C301 63.12(6) . . ?
C303 Cr30 C302 37.80(6) . . ?
C303 Cr30 C311 173.31(6) . . ?
C303 Cr30 C315 135.92(6) . . ?
C304 Cr30 C301 63.21(7) . . ?
C304 Cr30 C302 63.12(7) . . ?
C304 Cr30 C303 37.81(7) . . ?
C304 Cr30 C305 38.02(7) . . ?
C304 Cr30 C311 137.59(7) . . ?
C304 Cr30 C312 175.27(7) . . ?
C304 Cr30 C313 144.30(7) . . ?
C304 Cr30 C314 116.15(7) . . ?
C304 Cr30 C315 113.27(6) . . ?
C305 Cr30 C301 37.56(8) . . ?
C305 Cr30 C302 62.84(7) . . ?
C305 Cr30 C303 63.25(6) . . ?
C305 Cr30 C311 116.25(7) . . ?
C305 Cr30 C312 140.00(7) . . ?
C305 Cr30 C314 144.80(7) . . ?
C305 Cr30 C315 118.29(7) . . ?
C311 Cr30 C301 121.02(6) . . ?
C311 Cr30 C302 148.68(6) . . ?
C311 Cr30 C315 37.72(6) . . ?
C312 Cr30 C301 117.93(7) . . ?
C312 Cr30 C302 120.84(6) . . ?
C312 Cr30 C303 146.90(6) . . ?
C312 Cr30 C311 37.69(6) . . ?
C312 Cr30 C314 63.15(6) . . ?
C312 Cr30 C315 63.07(6) . . ?
C313 Cr30 C301 139.84(7) . . ?
C313 Cr30 C302 115.87(7) . . ?
C313 Cr30 C303 117.55(6) . . ?
C313 Cr30 C305 177.11(8) . . ?
C313 Cr30 C311 63.31(6) . . ?
C313 Cr30 C312 37.90(6) . . ?
C313 Cr30 C314 37.93(6) . . ?
C313 Cr30 C315 63.33(6) . . ?
C314 Cr30 C301 175.06(7) . . ?
C314 Cr30 C302 137.57(7) . . ?
C314 Cr30 C303 113.12(6) . . ?
C314 Cr30 C311 63.06(6) . . ?
C314 Cr30 C315 37.67(6) . . ?
C302 C301 Cr30 71.28(10) . . ?
C302 C301 C306 125.6(2) . . ?
C305 C301 Cr30 70.63(10) . . ?
C305 C301 C302 107.97(16) . . ?
C305 C301 C306 126.4(2) . . ?
C306 C301 Cr30 125.33(13) . . ?
C301 C302 Cr30 71.22(10) . . ?
C301 C302 C303 108.29(17) . . ?
C301 C302 C307 125.94(19) . . ?
C303 C302 Cr30 70.94(9) . . ?
C303 C302 C307 125.75(18) . . ?
C307 C302 Cr30 124.88(13) . . ?
C302 C303 Cr30 71.26(9) . . ?
C302 C303 C308 125.64(17) . . ?
C304 C303 Cr30 70.34(9) . . ?
C304 C303 C302 107.47(15) . . ?
C304 C303 C308 126.86(17) . . ?
C308 C303 Cr30 125.23(12) . . ?
C303 C304 Cr30 71.85(9) . . ?
C303 C304 C305 108.10(16) . . ?
C303 C304 C309 126.79(18) . . ?
C305 C304 Cr30 71.29(9) . . ?
C305 C304 C309 125.11(19) . . ?
C309 C304 Cr30 121.97(12) . . ?
C301 C305 Cr30 71.81(10) . . ?
C301 C305 C304 108.18(16) . . ?
C301 C305 C310 125.9(2) . . ?
C304 C305 Cr30 70.70(9) . . ?
C304 C305 C310 126.0(2) . . ?
C310 C305 Cr30 123.63(13) . . ?
C301 C306 H30A 109.5 . . ?
C301 C306 H30B 109.5 . . ?
C301 C306 H30C 109.5 . . ?
H30A C306 H30B 109.5 . . ?
H30A C306 H30C 109.5 . . ?
H30B C306 H30C 109.5 . . ?
C302 C307 H30D 109.5 . . ?
C302 C307 H30E 109.5 . . ?
C302 C307 H30F 109.5 . . ?
H30D C307 H30E 109.5 . . ?
H30D C307 H30F 109.5 . . ?
H30E C307 H30F 109.5 . . ?
C303 C308 H30G 109.5 . . ?
C303 C308 H30H 109.5 . . ?
C303 C308 H30I 109.5 . . ?
H30G C308 H30H 109.5 . . ?
H30G C308 H30I 109.5 . . ?
H30H C308 H30I 109.5 . . ?
C304 C309 H30J 109.5 . . ?
C304 C309 H30K 109.5 . . ?
C304 C309 H30L 109.5 . . ?
H30J C309 H30K 109.5 . . ?
H30J C309 H30L 109.5 . . ?
H30K C309 H30L 109.5 . . ?
C305 C310 H31A 109.5 . . ?
C305 C310 H31B 109.5 . . ?
C305 C310 H31C 109.5 . . ?
H31A C310 H31B 109.5 . . ?
H31A C310 H31C 109.5 . . ?
H31B C310 H31C 109.5 . . ?
C312 C311 Cr30 70.97(9) . . ?
C312 C311 C315 108.07(14) . . ?
C312 C311 C316 126.81(15) . . ?
C315 C311 Cr30 71.31(9) . . ?
C315 C311 C316 125.11(15) . . ?
C316 C311 Cr30 124.32(11) . . ?
C311 C312 Cr30 71.34(9) . . ?
C311 C312 C313 108.15(14) . . ?
C311 C312 C317 126.70(16) . . ?
C313 C312 Cr30 70.68(9) . . ?
C313 C312 C317 125.12(16) . . ?
C317 C312 Cr30 124.92(12) . . ?
C312 C313 Cr30 71.41(9) . . ?
C312 C313 C314 107.75(14) . . ?
C312 C313 C318 125.33(16) . . ?
C314 C313 Cr30 71.46(9) . . ?
C314 C313 C318 126.92(16) . . ?
C318 C313 Cr30 122.08(12) . . ?
C313 C314 Cr30 70.60(9) . . ?
C313 C314 C319 125.79(16) . . ?
C315 C314 Cr30 71.45(9) . . ?
C315 C314 C313 108.17(14) . . ?
C315 C314 C319 126.04(16) . . ?
C319 C314 Cr30 124.34(12) . . ?
C311 C315 Cr30 70.98(9) . . ?
C311 C315 C320 125.79(16) . . ?
C314 C315 Cr30 70.88(9) . . ?
C314 C315 C311 107.86(14) . . ?
C314 C315 C320 126.30(15) . . ?
C320 C315 Cr30 125.69(11) . . ?
C311 C316 H31D 109.5 . . ?
C311 C316 H31E 109.5 . . ?
C311 C316 H31F 109.5 . . ?
H31D C316 H31E 109.5 . . ?
H31D C316 H31F 109.5 . . ?
H31E C316 H31F 109.5 . . ?
C312 C317 H31G 109.5 . . ?
C312 C317 H31H 109.5 . . ?
C312 C317 H31I 109.5 . . ?
H31G C317 H31H 109.5 . . ?
H31G C317 H31I 109.5 . . ?
H31H C317 H31I 109.5 . . ?
C313 C318 H31J 109.5 . . ?
C313 C318 H31K 109.5 . . ?
C313 C318 H31L 109.5 . . ?
H31J C318 H31K 109.5 . . ?
H31J C318 H31L 109.5 . . ?
H31K C318 H31L 109.5 . . ?
C314 C319 H31M 109.5 . . ?
C314 C319 H31N 109.5 . . ?
C314 C319 H31O 109.5 . . ?
H31M C319 H31N 109.5 . . ?
H31M C319 H31O 109.5 . . ?
H31N C319 H31O 109.5 . . ?
C315 C320 H32A 109.5 . . ?
C315 C320 H32B 109.5 . . ?
C315 C320 H32C 109.5 . . ?
H32A C320 H32B 109.5 . . ?
H32A C320 H32C 109.5 . . ?
H32B C320 H32C 109.5 . . ?
C402 C401 Cl1 120.83(14) . . ?
C406 C401 Cl1 119.05(14) . . ?
C406 C401 C402 120.13(16) . . ?
C401 C402 Cl40 120.55(13) . . ?
C401 C402 C403 120.17(16) . . ?
C403 C402 Cl40 119.27(14) . . ?
C402 C403 H403 120.3 . . ?
C404 C403 C402 119.32(17) . . ?
C404 C403 H403 120.3 . . ?
C403 C404 H404 119.7 . . ?
C405 C404 C403 120.56(16) . . ?
C405 C404 H404 119.7 . . ?
C404 C405 H405 120.0 . . ?
C404 C405 C406 120.09(17) . . ?
C406 C405 H405 120.0 . . ?
C401 C406 C405 119.72(17) . . ?
C401 C406 H406 120.1 . . ?
C405 C406 H406 120.1 . . ?

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
Sn10 N102 C101 N101 -16.2(2) . . . . ?
Sn10 N102 C101 C102 165.73(9) . . . . ?
Sn10 N102 C108 N103 18.71(19) . . . . ?
Sn10 N102 C108 C107 -165.03(9) . . . . ?
Sn10 N104 C109 N103 -27.64(19) . . . . ?
Sn10 N104 C109 C110 155.13(9) . . . . ?
Sn10 N104 C116 N105 26.4(2) . . . . ?
Sn10 N104 C116 C115 -155.15(9) . . . . ?
Sn10 N106 C117 N105 -21.1(2) . . . . ?
Sn10 N106 C117 C118 161.66(9) . . . . ?
Sn10 N106 C124 N107 21.6(2) . . . . ?
Sn10 N106 C124 C123 -161.52(9) . . . . ?
Sn10 N108 C125 N107 -28.2(2) . . . . ?
Sn10 N108 C125 C126 154.48(9) . . . . ?
Sn10 N108 C132 N101 29.2(2) . . . . ?
Sn10 N108 C132 C131 -154.06(9) . . . . ?
N101 C101 C102 C103 -2.6(3) . . . . ?
N101 C101 C102 C107 -179.29(13) . . . . ?
N102 C101 C102 C103 175.60(15) . . . . ?
N102 C101 C102 C107 -1.08(16) . . . . ?
N103 C109 C110 C111 3.2(2) . . . . ?
N103 C109 C110 C115 -176.28(13) . . . . ?
N104 C109 C110 C111 -179.38(14) . . . . ?
N104 C109 C110 C115 1.15(15) . . . . ?
N105 C117 C118 C119 -1.3(3) . . . . ?
N105 C117 C118 C123 -177.88(13) . . . . ?
N106 C117 C118 C119 176.03(16) . . . . ?
N106 C117 C118 C123 -0.54(16) . . . . ?
N107 C125 C126 C127 0.1(2) . . . . ?
N107 C125 C126 C131 -177.95(13) . . . . ?
N108 C125 C126 C127 177.55(15) . . . . ?
N108 C125 C126 C131 -0.45(15) . . . . ?
C101 N101 C132 N108 2.4(2) . . . . ?
C101 N101 C132 C131 -173.88(13) . . . . ?
C101 N102 C108 N103 -176.10(13) . . . . ?
C101 N102 C108 C107 0.16(15) . . . . ?
C101 C102 C103 C104 -178.38(15) . . . . ?
C101 C102 C107 C106 178.65(13) . . . . ?
C101 C102 C107 C108 1.15(15) . . . . ?
C102 C103 C104 C105 0.8(2) . . . . ?
C102 C107 C108 N102 -0.83(15) . . . . ?
C102 C107 C108 N103 175.59(13) . . . . ?
C103 C102 C107 C106 1.5(2) . . . . ?
C103 C102 C107 C108 -175.97(13) . . . . ?
C103 C104 C105 C106 1.0(3) . . . . ?
C104 C105 C106 C107 -1.6(2) . . . . ?
C105 C106 C107 C102 0.3(2) . . . . ?
C105 C106 C107 C108 177.10(15) . . . . ?
C106 C107 C108 N102 -177.93(15) . . . . ?
C106 C107 C108 N103 -1.5(2) . . . . ?
C107 C102 C103 C104 -2.1(2) . . . . ?
C108 N102 C101 N101 178.68(14) . . . . ?
C108 N102 C101 C102 0.57(15) . . . . ?
C108 N103 C109 N104 -2.5(2) . . . . ?
C108 N103 C109 C110 174.44(13) . . . . ?
C109 N103 C108 N102 7.4(2) . . . . ?
C109 N103 C108 C107 -168.37(13) . . . . ?
C109 N104 C116 N105 -177.45(14) . . . . ?
C109 N104 C116 C115 0.98(15) . . . . ?
C109 C110 C111 C112 179.59(14) . . . . ?
C109 C110 C115 C114 179.32(13) . . . . ?
C109 C110 C115 C116 -0.53(15) . . . . ?
C110 C111 C112 C113 1.0(2) . . . . ?
C110 C115 C116 N104 -0.26(15) . . . . ?
C110 C115 C116 N105 178.26(13) . . . . ?
C111 C110 C115 C114 -0.2(2) . . . . ?
C111 C110 C115 C116 179.95(13) . . . . ?
C111 C112 C113 C114 0.2(2) . . . . ?
C112 C113 C114 C115 -1.4(2) . . . . ?
C113 C114 C115 C110 1.4(2) . . . . ?
C113 C114 C115 C116 -178.83(15) . . . . ?
C114 C115 C116 N104 179.92(15) . . . . ?
C114 C115 C116 N105 -1.6(2) . . . . ?
C115 C110 C111 C112 -1.0(2) . . . . ?
C116 N104 C109 N103 175.91(14) . . . . ?
C116 N104 C109 C110 -1.31(15) . . . . ?
C116 N105 C117 N106 -5.3(2) . . . . ?
C116 N105 C117 C118 171.49(14) . . . . ?
C117 N105 C116 N104 2.4(2) . . . . ?
C117 N105 C116 C115 -175.82(13) . . . . ?
C117 N106 C124 N107 -176.40(14) . . . . ?
C117 N106 C124 C123 0.51(16) . . . . ?
C117 C118 C119 C120 -177.71(17) . . . . ?
C117 C118 C123 C122 178.93(14) . . . . ?
C117 C118 C123 C124 0.83(16) . . . . ?
C118 C119 C120 C121 -0.1(3) . . . . ?
C118 C123 C124 N106 -0.84(16) . . . . ?
C118 C123 C124 N107 176.23(13) . . . . ?
C119 C118 C123 C122 1.9(2) . . . . ?
C119 C118 C123 C124 -176.25(14) . . . . ?
C119 C120 C121 C122 1.4(3) . . . . ?
C120 C121 C122 C123 -1.0(3) . . . . ?
C121 C122 C123 C118 -0.6(2) . . . . ?
C121 C122 C123 C124 177.01(16) . . . . ?
C122 C123 C124 N106 -178.66(16) . . . . ?
C122 C123 C124 N107 -1.6(3) . . . . ?
C123 C118 C119 C120 -1.5(2) . . . . ?
C124 N106 C117 N105 177.23(14) . . . . ?
C124 N106 C117 C118 0.02(15) . . . . ?
C124 N107 C125 N108 -1.9(2) . . . . ?
C124 N107 C125 C126 175.06(13) . . . . ?
C125 N107 C124 N106 5.6(2) . . . . ?
C125 N107 C124 C123 -170.95(14) . . . . ?
C125 N108 C132 N101 -177.13(14) . . . . ?
C125 N108 C132 C131 -0.40(15) . . . . ?
C125 C126 C127 C128 -178.77(15) . . . . ?
C125 C126 C131 C130 178.61(14) . . . . ?
C125 C126 C131 C132 0.20(15) . . . . ?
C126 C127 C128 C129 0.6(2) . . . . ?
C126 C131 C132 N101 177.05(13) . . . . ?
C126 C131 C132 N108 0.11(16) . . . . ?
C127 C126 C131 C130 0.3(2) . . . . ?
C127 C126 C131 C132 -178.06(13) . . . . ?
C127 C128 C129 C130 0.6(3) . . . . ?
C128 C129 C130 C131 -1.2(2) . . . . ?
C129 C130 C131 C126 0.8(2) . . . . ?
C129 C130 C131 C132 178.76(15) . . . . ?
C130 C131 C132 N101 -1.1(3) . . . . ?
C130 C131 C132 N108 -178.08(15) . . . . ?
C131 C126 C127 C128 -1.0(2) . . . . ?
C132 N101 C101 N102 -9.5(2) . . . . ?
C132 N101 C101 C102 168.39(14) . . . . ?
C132 N108 C125 N107 177.84(14) . . . . ?
C132 N108 C125 C126 0.52(15) . . . . ?
Cr30 C301 C302 C303 61.60(11) . . . . ?
Cr30 C301 C302 C307 -119.97(18) . . . . ?
Cr30 C301 C305 C304 -61.70(11) . . . . ?
Cr30 C301 C305 C310 118.80(18) . . . . ?
Cr30 C302 C303 C304 61.37(11) . . . . ?
Cr30 C302 C303 C308 -120.42(16) . . . . ?
Cr30 C303 C304 C305 62.46(11) . . . . ?
Cr30 C303 C304 C309 -116.78(17) . . . . ?
Cr30 C304 C305 C301 62.41(12) . . . . ?
Cr30 C304 C305 C310 -118.09(18) . . . . ?
Cr30 C311 C312 C313 -61.44(11) . . . . ?
Cr30 C311 C312 C317 120.13(17) . . . . ?
Cr30 C311 C315 C314 61.63(11) . . . . ?
Cr30 C311 C315 C320 -120.81(16) . . . . ?
Cr30 C312 C313 C314 -62.63(11) . . . . ?
Cr30 C312 C313 C318 116.65(16) . . . . ?
Cr30 C313 C314 C315 -61.93(11) . . . . ?
Cr30 C313 C314 C319 118.91(17) . . . . ?
Cr30 C314 C315 C311 -61.69(11) . . . . ?
Cr30 C314 C315 C320 120.76(16) . . . . ?
C301 C302 C303 Cr30 -61.77(11) . . . . ?
C301 C302 C303 C304 -0.41(18) . . . . ?
C301 C302 C303 C308 177.81(16) . . . . ?
C302 C301 C305 Cr30 61.86(12) . . . . ?
C302 C301 C305 C304 0.16(19) . . . . ?
C302 C301 C305 C310 -179.34(17) . . . . ?
C302 C303 C304 Cr30 -61.96(11) . . . . ?
C302 C303 C304 C305 0.50(18) . . . . ?
C302 C303 C304 C309 -178.74(16) . . . . ?
C303 C304 C305 Cr30 -62.82(11) . . . . ?
C303 C304 C305 C301 -0.41(18) . . . . ?
C303 C304 C305 C310 179.09(16) . . . . ?
C305 C301 C302 Cr30 -61.44(12) . . . . ?
C305 C301 C302 C303 0.15(19) . . . . ?
C305 C301 C302 C307 178.59(16) . . . . ?
C306 C301 C302 Cr30 120.55(19) . . . . ?
C306 C301 C302 C303 -177.85(17) . . . . ?
C306 C301 C302 C307 0.6(3) . . . . ?
C306 C301 C305 Cr30 -120.16(19) . . . . ?
C306 C301 C305 C304 178.14(17) . . . . ?
C306 C301 C305 C310 -1.4(3) . . . . ?
C307 C302 C303 Cr30 119.79(18) . . . . ?
C307 C302 C303 C304 -178.84(16) . . . . ?
C307 C302 C303 C308 -0.6(3) . . . . ?
C308 C303 C304 Cr30 119.86(17) . . . . ?
C308 C303 C304 C305 -177.68(16) . . . . ?
C308 C303 C304 C309 3.1(3) . . . . ?
C309 C304 C305 Cr30 116.44(17) . . . . ?
C309 C304 C305 C301 178.85(16) . . . . ?
C309 C304 C305 C310 -1.7(3) . . . . ?
C311 C312 C313 Cr30 61.86(11) . . . . ?
C311 C312 C313 C314 -0.77(17) . . . . ?
C311 C312 C313 C318 178.51(15) . . . . ?
C312 C311 C315 Cr30 -61.80(11) . . . . ?
C312 C311 C315 C314 -0.17(17) . . . . ?
C312 C311 C315 C320 177.39(15) . . . . ?
C312 C313 C314 Cr30 62.59(11) . . . . ?
C312 C313 C314 C315 0.66(18) . . . . ?
C312 C313 C314 C319 -178.50(16) . . . . ?
C313 C314 C315 Cr30 61.39(11) . . . . ?
C313 C314 C315 C311 -0.30(17) . . . . ?
C313 C314 C315 C320 -177.85(15) . . . . ?
C315 C311 C312 Cr30 62.02(11) . . . . ?
C315 C311 C312 C313 0.58(17) . . . . ?
C315 C311 C312 C317 -177.85(16) . . . . ?
C316 C311 C312 Cr30 -119.12(16) . . . . ?
C316 C311 C312 C313 179.44(15) . . . . ?
C316 C311 C312 C317 1.0(3) . . . . ?
C316 C311 C315 Cr30 119.32(16) . . . . ?
C316 C311 C315 C314 -179.05(15) . . . . ?
C316 C311 C315 C320 -1.5(3) . . . . ?
C317 C312 C313 Cr30 -119.68(16) . . . . ?
C317 C312 C313 C314 177.70(15) . . . . ?
C317 C312 C313 C318 -3.0(3) . . . . ?
C318 C313 C314 Cr30 -116.67(17) . . . . ?
C318 C313 C314 C315 -178.60(15) . . . . ?
C318 C313 C314 C319 2.2(3) . . . . ?
C319 C314 C315 Cr30 -119.45(17) . . . . ?
C319 C314 C315 C311 178.85(16) . . . . ?
C319 C314 C315 C320 1.3(3) . . . . ?
Cl1 C401 C402 Cl40 -1.5(2) . . . . ?
Cl1 C401 C402 C403 179.62(13) . . . . ?
Cl1 C401 C406 C405 -179.17(14) . . . . ?
Cl40 C402 C403 C404 -179.46(13) . . . . ?
C401 C402 C403 C404 -0.5(2) . . . . ?
C402 C401 C406 C405 0.5(3) . . . . ?
C402 C403 C404 C405 0.6(3) . . . . ?
C403 C404 C405 C406 -0.2(3) . . . . ?
C404 C405 C406 C401 -0.4(3) . . . . ?
C406 C401 C402 Cl40 178.91(14) . . . . ?
C406 C401 C402 C403 0.0(3) . . . . ?

