# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_eg059y
_database_code_depnum_ccdc_archive 'CCDC 1989628'
loop_
_audit_author_name
_audit_author_address
'Stefanie Dehnen' 'Fachbereich Chemie, Philipps University Marburg'
_audit_update_record             
;
2020-03-11 deposited with the CCDC.	2020-03-30 downloaded from the CCDC.
;
_audit_creation_date             2020-01-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H16 N6'
_chemical_formula_sum            'C22 H16 N6'
_chemical_formula_weight         364.41
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   7.9437(5)
_cell_length_b                   10.9876(5)
_cell_length_c                   10.2274(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.435(4)
_cell_angle_gamma                90
_cell_volume                     892.64(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12963
_cell_measurement_temperature    100
_cell_measurement_theta_max      70.02
_cell_measurement_theta_min      4.04
_shelx_estimated_absorpt_T_max   0.935
_shelx_estimated_absorpt_T_min   0.893
_exptl_absorpt_coefficient_mu    0.678
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_correction_T_min  0.893
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
'R. H. Blessing, Acta Cryst. (1995). A51, 33 - 38.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             380
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.1
_exptl_crystal_size_rad          0.105
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            14268
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         71.067
_diffrn_reflns_theta_min         5.911
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1206
_reflns_number_total             1725
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.182
_refine_diff_density_min         -0.145
_refine_diff_density_rms         0.032
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.939
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1725
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0320
_refine_ls_restrained_S_all      0.939
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0472P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0750
_refine_ls_wR_factor_ref         0.0788
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C8(H8), C11(H11), C7(H7), C4(H4), C1(H1), C3(H3), C2(H2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N2 N 0.20046(14) 0.52150(9) 0.50459(10) 0.0249(3) Uani 1 1 d . . . . .
N1 N 0.46835(14) 0.25660(9) 0.49342(10) 0.0266(3) Uani 1 1 d . . . . .
N3 N 0.47609(15) 0.48299(10) 0.06392(10) 0.0292(3) Uani 1 1 d . . . . .
C9 C 0.32540(16) 0.54965(11) 0.25150(12) 0.0229(3) Uani 1 1 d . . . . .
C10 C 0.37591(16) 0.45204(10) 0.32987(12) 0.0213(3) Uani 1 1 d . . . . .
H10 H 0.4549 0.3943 0.2985 0.026 Uiso 1 1 calc R . . . .
C6 C 0.30921(16) 0.44056(10) 0.45427(12) 0.0211(3) Uani 1 1 d . . . . .
C5 C 0.35411(16) 0.33523(11) 0.54021(12) 0.0227(3) Uani 1 1 d . . . . .
C8 C 0.21179(17) 0.63216(11) 0.30280(12) 0.0256(3) Uani 1 1 d . . . . .
H8 H 0.1738 0.6996 0.2525 0.031 Uiso 1 1 calc R . . . .
C11 C 0.38831(17) 0.56529(11) 0.11833(12) 0.0254(3) Uani 1 1 d . . . . .
H11 H 0.3632 0.6380 0.0718 0.030 Uiso 1 1 calc R . . . .
C7 C 0.15485(17) 0.61439(11) 0.42870(12) 0.0263(3) Uani 1 1 d . . . . .
H7 H 0.0782 0.6722 0.4633 0.032 Uiso 1 1 calc R . . . .
C4 C 0.27687(17) 0.31931(12) 0.66142(12) 0.0279(3) Uani 1 1 d . . . . .
H4 H 0.1974 0.3771 0.6921 0.034 Uiso 1 1 calc R . . . .
C1 C 0.50807(18) 0.16060(11) 0.56892(14) 0.0306(3) Uani 1 1 d . . . . .
H1 H 0.5900 0.1049 0.5379 0.037 Uiso 1 1 calc R . . . .
C3 C 0.31703(18) 0.21961(13) 0.73534(13) 0.0344(4) Uani 1 1 d . . . . .
H3 H 0.2640 0.2062 0.8170 0.041 Uiso 1 1 calc R . . . .
C2 C 0.43613(19) 0.13850(13) 0.68941(14) 0.0355(4) Uani 1 1 d . . . . .
H2 H 0.4677 0.0692 0.7395 0.043 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N2 C6 1.3449(16) . ?
N2 C7 1.3308(16) . ?
N1 C5 1.3437(17) . ?
N1 C1 1.3434(16) . ?
N3 N3 1.415(2) 3_665 ?
N3 C11 1.2726(17) . ?
C9 C10 1.3960(17) . ?
C9 C8 1.3852(18) . ?
C9 C11 1.4645(18) . ?
C10 H10 0.9500 . ?
C10 C6 1.3876(18) . ?
C6 C5 1.4948(17) . ?
C5 C4 1.3984(18) . ?
C8 H8 0.9500 . ?
C8 C7 1.3818(18) . ?
C11 H11 0.9500 . ?
C7 H7 0.9500 . ?
C4 H4 0.9500 . ?
C4 C3 1.3673(18) . ?
C1 H1 0.9500 . ?
C1 C2 1.384(2) . ?
C3 H3 0.9500 . ?
C3 C2 1.384(2) . ?
C2 H2 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
C7 N2 C6 117.18(11) . . ?
C1 N1 C5 117.16(11) . . ?
C11 N3 N3 111.61(13) . 3_665 ?
C10 C9 C11 121.70(11) . . ?
C8 C9 C10 118.07(11) . . ?
C8 C9 C11 120.22(11) . . ?
C9 C10 H10 120.5 . . ?
C6 C10 C9 119.09(11) . . ?
C6 C10 H10 120.5 . . ?
N2 C6 C10 122.79(11) . . ?
N2 C6 C5 115.98(11) . . ?
C10 C6 C5 121.23(11) . . ?
N1 C5 C6 116.56(11) . . ?
N1 C5 C4 122.50(11) . . ?
C4 C5 C6 120.92(12) . . ?
C9 C8 H8 120.7 . . ?
C7 C8 C9 118.64(12) . . ?
C7 C8 H8 120.7 . . ?
N3 C11 C9 121.02(12) . . ?
N3 C11 H11 119.5 . . ?
C9 C11 H11 119.5 . . ?
N2 C7 C8 124.21(12) . . ?
N2 C7 H7 117.9 . . ?
C8 C7 H7 117.9 . . ?
C5 C4 H4 120.4 . . ?
C3 C4 C5 119.23(13) . . ?
C3 C4 H4 120.4 . . ?
N1 C1 H1 118.2 . . ?
N1 C1 C2 123.56(13) . . ?
C2 C1 H1 118.2 . . ?
C4 C3 H3 120.5 . . ?
C4 C3 C2 119.03(13) . . ?
C2 C3 H3 120.5 . . ?
C1 C2 C3 118.50(12) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 H2 120.7 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_eg094y
_database_code_depnum_ccdc_archive 'CCDC 1989630'
loop_
_audit_author_name
_audit_author_address
'Stefanie Dehnen' 'Fachbereich Chemie, Philipps University Marburg'
_audit_update_record             
;
2020-03-11 deposited with the CCDC.	2020-03-30 downloaded from the CCDC.
;
_audit_creation_date             2020-01-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H16 Cl4 N4 O2 Zn2'
_chemical_formula_sum            'C26 H16 Cl4 N4 O2 Zn2'
_chemical_formula_weight         688.97
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'
'-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                   19.5229(5)
_cell_length_b                   18.0694(3)
_cell_length_c                   8.8084(2)
_cell_angle_alpha                90
_cell_angle_beta                 102.320(2)
_cell_angle_gamma                90
_cell_volume                     3035.76(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    31659
_cell_measurement_temperature    100
_cell_measurement_theta_max      72.43
_cell_measurement_theta_min      3.37
_shelx_estimated_absorpt_T_max   0.812
_shelx_estimated_absorpt_T_min   0.497
_exptl_absorpt_coefficient_mu    5.427
_exptl_absorpt_correction_T_max  0.5746
_exptl_absorpt_correction_T_min  0.1426
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
'R. H. Blessing, Acta Cryst. (1995). A51, 33 - 38.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_crystal_size_rad          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            27673
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         72.336
_diffrn_reflns_theta_min         4.637
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'STOE StadiVari'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2348
_reflns_number_total             2983
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.281
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.902
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2983
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0309
_refine_ls_restrained_S_all      0.902
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0539P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0768
_refine_ls_wR_factor_ref         0.0784
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C13(H13), C9(H9), C5(H5), C11(H11), C1(H1), C6(H6), C10(H10)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.24008(2) 0.31706(2) 0.34619(3) 0.03269(11) Uani 1 1 d . . . . .
Cl1 Cl 0.31542(3) 0.21341(3) 0.43874(7) 0.03781(15) Uani 1 1 d . . . . .
Cl2 Cl 0.15826(4) 0.28545(3) 0.13615(7) 0.04443(16) Uani 1 1 d . . . . .
O1 O 0.46044(10) 0.59458(10) 0.0651(2) 0.0443(4) Uani 1 1 d . . . . .
N1 N 0.32334(10) 0.36462(10) 0.2551(2) 0.0327(4) Uani 1 1 d . . . . .
N2 N 0.22773(10) 0.43239(10) 0.3811(2) 0.0315(4) Uani 1 1 d . . . . .
C7 C 0.32477(12) 0.43971(12) 0.2551(2) 0.0302(5) Uani 1 1 d . . . . .
C3 C 0.37309(12) 0.48104(12) 0.1922(2) 0.0308(5) Uani 1 1 d . . . . .
C2 C 0.36968(12) 0.56123(12) 0.1988(3) 0.0329(5) Uani 1 1 d . . . . .
C12 C 0.27011(12) 0.55353(12) 0.3267(3) 0.0314(5) Uani 1 1 d . . . . .
C8 C 0.27274(12) 0.47593(12) 0.3227(2) 0.0301(5) Uani 1 1 d . . . . .
C4 C 0.42120(12) 0.44087(13) 0.1254(3) 0.0335(5) Uani 1 1 d . . . . .
H4 H 0.4550 0.4661 0.0816 0.040 Uiso 1 1 calc R . . . .
C13 C 0.32015(12) 0.59467(12) 0.2645(3) 0.0333(5) Uani 1 1 d . . . . .
H13 H 0.3191 0.6472 0.2689 0.040 Uiso 1 1 calc R . . . .
C9 C 0.17895(13) 0.46542(13) 0.4422(3) 0.0349(5) Uani 1 1 d . . . . .
H9 H 0.1470 0.4353 0.4820 0.042 Uiso 1 1 calc R . . . .
C5 C 0.41872(13) 0.36484(13) 0.1245(3) 0.0365(5) Uani 1 1 d . . . . .
H5 H 0.4506 0.3372 0.0792 0.044 Uiso 1 1 calc R . . . .
C11 C 0.21834(13) 0.58669(13) 0.3931(3) 0.0353(5) Uani 1 1 d . . . . .
H11 H 0.2151 0.6390 0.3984 0.042 Uiso 1 1 calc R . . . .
C1 C 0.41640(13) 0.61167(13) 0.1369(3) 0.0370(5) Uani 1 1 d . . . . .
H1 H 0.4114 0.6630 0.1552 0.044 Uiso 1 1 calc R . . . .
C6 C 0.36916(13) 0.32839(13) 0.1902(3) 0.0359(5) Uani 1 1 d . . . . .
H6 H 0.3680 0.2758 0.1887 0.043 Uiso 1 1 calc R . . . .
C10 C 0.17252(13) 0.54232(13) 0.4504(3) 0.0363(5) Uani 1 1 d . . . . .
H10 H 0.1369 0.5636 0.4951 0.044 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 Cl1 2.4377(6) 7_556 ?
Zn1 Cl1 2.4133(6) . ?
Zn1 Cl2 2.2449(6) . ?
Zn1 N1 2.140(2) . ?
Zn1 N2 2.1278(19) . ?
Cl1 Zn1 2.4377(6) 7_556 ?
O1 C1 1.211(3) . ?
N1 C7 1.357(3) . ?
N1 C6 1.332(3) . ?
N2 C8 1.360(3) . ?
N2 C9 1.331(3) . ?
C7 C3 1.406(3) . ?
C7 C8 1.440(3) . ?
C3 C2 1.452(3) . ?
C3 C4 1.411(3) . ?
C2 C13 1.369(3) . ?
C2 C1 1.474(3) . ?
C12 C8 1.404(3) . ?
C12 C13 1.427(3) . ?
C12 C11 1.406(4) . ?
C4 C5 1.375(3) . ?
C9 C10 1.398(3) . ?
C5 C6 1.395(4) . ?
C11 C10 1.375(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Zn1 Cl1 84.39(2) . 7_556 ?
Cl2 Zn1 Cl1 103.11(3) . 7_556 ?
Cl2 Zn1 Cl1 110.87(2) . . ?
N1 Zn1 Cl1 151.78(5) . 7_556 ?
N1 Zn1 Cl1 88.94(5) . . ?
N1 Zn1 Cl2 104.89(5) . . ?
N2 Zn1 Cl1 142.27(5) . . ?
N2 Zn1 Cl1 91.48(5) . 7_556 ?
N2 Zn1 Cl2 106.60(5) . . ?
N2 Zn1 N1 77.27(7) . . ?
Zn1 Cl1 Zn1 95.61(2) . 7_556 ?
C7 N1 Zn1 114.75(15) . . ?
C6 N1 Zn1 126.65(15) . . ?
C6 N1 C7 118.4(2) . . ?
C8 N2 Zn1 114.17(15) . . ?
C9 N2 Zn1 127.65(16) . . ?
C9 N2 C8 117.99(19) . . ?
N1 C7 C3 123.1(2) . . ?
N1 C7 C8 116.0(2) . . ?
C3 C7 C8 120.88(19) . . ?
C7 C3 C2 118.3(2) . . ?
C7 C3 C4 116.9(2) . . ?
C4 C3 C2 124.8(2) . . ?
C3 C2 C1 124.4(2) . . ?
C13 C2 C3 120.0(2) . . ?
C13 C2 C1 115.6(2) . . ?
C8 C12 C13 118.6(2) . . ?
C8 C12 C11 118.0(2) . . ?
C11 C12 C13 123.4(2) . . ?
N2 C8 C7 117.61(19) . . ?
N2 C8 C12 122.6(2) . . ?
C12 C8 C7 119.8(2) . . ?
C5 C4 C3 119.4(2) . . ?
C2 C13 C12 122.4(2) . . ?
N2 C9 C10 123.1(2) . . ?
C4 C5 C6 119.7(2) . . ?
C10 C11 C12 119.1(2) . . ?
O1 C1 C2 126.9(2) . . ?
N1 C6 C5 122.4(2) . . ?
C11 C10 C9 119.2(2) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 -0.610 371.9 116.5 ?
2 0.500 0.000 -0.566 371.9 116.5 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_fsd063a-neu
_database_code_depnum_ccdc_archive 'CCDC 1989632'
loop_
_audit_author_name
_audit_author_address
'Stefanie Dehnen' 'Fachbereich Chemie, Philipps University Marburg'
_audit_update_record             
;
2020-03-11 deposited with the CCDC.	2020-03-30 downloaded from the CCDC.
;
_audit_creation_date             2019-05-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H12 Cl2 Co N4'
_chemical_formula_sum            'C12 H12 Cl2 Co N4'
_chemical_formula_weight         342.09
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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'

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

_cell_length_a                   10.6519(10)
_cell_length_b                   8.1804(6)
_cell_length_c                   15.5453(15)
_cell_angle_alpha                90
_cell_angle_beta                 97.892(8)
_cell_angle_gamma                90
_cell_volume                     1341.7(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9641
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.03
_cell_measurement_theta_min      1.93
_shelx_estimated_absorpt_T_max   0.851
_shelx_estimated_absorpt_T_min   0.732
_exptl_absorpt_coefficient_mu    1.666
_exptl_absorpt_correction_T_max  0.1275
_exptl_absorpt_correction_T_min  0.1046
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             692
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1182
_diffrn_reflns_av_unetI/netI     0.1093
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9252
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.917
_diffrn_reflns_theta_min         1.930
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'IPDS 2'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1607
_reflns_number_total             2841
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.796
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.786
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         2841
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0461
_refine_ls_restrained_S_all      0.786
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0528P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1050
_refine_ls_wR_factor_ref         0.1124
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Rotating group:
 N4(H4A,H4B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C7(H7), C1(H1), C3(H3), C2(H2), C8(H8), C9(H9)
2.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.28221(6) 0.40789(7) 0.37368(3) 0.04337(19) Uani 1 1 d . . . . .
Cl1 Cl 0.15289(11) 0.17815(13) 0.36220(7) 0.0496(3) Uani 1 1 d . . . . .
Cl2 Cl 0.35248(12) 0.45704(14) 0.24374(7) 0.0546(3) Uani 1 1 d . . . . .
N1 N 0.4428(3) 0.3013(4) 0.4501(2) 0.0433(8) Uani 1 1 d . . . . .
N2 N 0.2612(3) 0.4751(4) 0.4988(2) 0.0423(8) Uani 1 1 d . . . . .
N3 N 0.1418(3) 0.5989(4) 0.3603(2) 0.0438(8) Uani 1 1 d . . . . .
N4 N 0.0961(4) 0.6615(5) 0.2814(2) 0.0585(10) Uani 1 1 d . . . . .
H4A H 0.1078 0.5901 0.2407 0.070 Uiso 1 1 d GR . . . .
H4B H 0.0142 0.6807 0.2794 0.070 Uiso 1 1 d GR . . . .
C10 C 0.1667(4) 0.5793(5) 0.5103(3) 0.0454(10) Uani 1 1 d . . . . .
C11 C 0.0993(5) 0.6486(5) 0.4299(3) 0.0484(11) Uani 1 1 d . . . . .
C5 C 0.4414(4) 0.3100(5) 0.5372(3) 0.0435(10) Uani 1 1 d . . . . .
C4 C 0.5337(4) 0.2311(5) 0.5948(3) 0.0479(11) Uani 1 1 d . . . . .
H4 H 0.5336 0.2406 0.6557 0.058 Uiso 1 1 calc R . . . .
C6 C 0.3385(4) 0.4117(5) 0.5643(3) 0.0440(10) Uani 1 1 d . . . . .
C7 C 0.3207(5) 0.4448(5) 0.6503(3) 0.0494(11) Uani 1 1 d . . . . .
H7 H 0.3748 0.3989 0.6979 0.059 Uiso 1 1 calc R . . . .
C1 C 0.5321(4) 0.2131(5) 0.4195(3) 0.0452(10) Uani 1 1 d . . . . .
H1 H 0.5326 0.2073 0.3585 0.054 Uiso 1 1 calc R . . . .
C3 C 0.6251(5) 0.1394(5) 0.5627(3) 0.0527(12) Uani 1 1 d . . . . .
H3 H 0.6878 0.0837 0.6012 0.063 Uiso 1 1 calc R . . . .
C2 C 0.6246(5) 0.1292(5) 0.4744(3) 0.0518(12) Uani 1 1 d . . . . .
H2 H 0.6866 0.0658 0.4511 0.062 Uiso 1 1 calc R . . . .
C8 C 0.2216(5) 0.5467(6) 0.6634(3) 0.0528(12) Uani 1 1 d . . . . .
H8 H 0.2064 0.5694 0.7210 0.063 Uiso 1 1 calc R . . . .
C9 C 0.1448(5) 0.6158(5) 0.5948(3) 0.0481(11) Uani 1 1 d . . . . .
H9 H 0.0778 0.6872 0.6047 0.058 Uiso 1 1 calc R . . . .
C12 C -0.0039(5) 0.7776(6) 0.4276(3) 0.0575(12) Uani 1 1 d . . . . .
H12A H 0.0259 0.8800 0.4047 0.086 Uiso 1 1 calc GR . . . .
H12B H -0.0240 0.7958 0.4865 0.086 Uiso 1 1 calc GR . . . .
H12C H -0.0799 0.7402 0.3902 0.086 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 Cl1 2.3225(13) . ?
Co1 Cl2 2.2842(12) . ?
Co1 N1 2.130(3) . ?
Co1 N2 2.062(3) . ?
Co1 N3 2.153(4) . ?
N1 C5 1.358(5) . ?
N1 C1 1.333(5) . ?
N2 C10 1.350(5) . ?
N2 C6 1.325(5) . ?
N3 N4 1.356(5) . ?
N3 C11 1.295(6) . ?
N4 H4A 0.8825 . ?
N4 H4B 0.8825 . ?
C10 C11 1.467(6) . ?
C10 C9 1.398(6) . ?
C11 C12 1.521(6) . ?
C5 C4 1.394(6) . ?
C5 C6 1.482(6) . ?
C4 H4 0.9500 . ?
C4 C3 1.375(7) . ?
C6 C7 1.403(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.381(6) . ?
C1 H1 0.9500 . ?
C1 C2 1.393(6) . ?
C3 H3 0.9500 . ?
C3 C2 1.374(6) . ?
C2 H2 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.373(6) . ?
C9 H9 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 Co1 Cl1 109.72(5) . . ?
N1 Co1 Cl1 97.70(10) . . ?
N1 Co1 Cl2 103.28(10) . . ?
N1 Co1 N3 147.64(13) . . ?
N2 Co1 Cl1 98.53(10) . . ?
N2 Co1 Cl2 151.41(10) . . ?
N2 Co1 N1 76.46(13) . . ?
N2 Co1 N3 74.57(13) . . ?
N3 Co1 Cl1 100.55(10) . . ?
N3 Co1 Cl2 95.41(10) . . ?
C5 N1 Co1 114.6(3) . . ?
C1 N1 Co1 125.5(3) . . ?
C1 N1 C5 119.4(4) . . ?
C10 N2 Co1 118.3(3) . . ?
C6 N2 Co1 119.0(3) . . ?
C6 N2 C10 122.7(3) . . ?
N4 N3 Co1 121.3(3) . . ?
C11 N3 Co1 117.7(3) . . ?
C11 N3 N4 120.9(4) . . ?
N3 N4 H4A 109.2 . . ?
N3 N4 H4B 109.2 . . ?
H4A N4 H4B 109.2 . . ?
N2 C10 C11 114.6(4) . . ?
N2 C10 C9 119.0(4) . . ?
C9 C10 C11 126.3(4) . . ?
N3 C11 C10 113.9(4) . . ?
N3 C11 C12 122.2(4) . . ?
C10 C11 C12 123.8(4) . . ?
N1 C5 C4 120.8(4) . . ?
N1 C5 C6 115.0(3) . . ?
C4 C5 C6 124.1(4) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 C5 119.4(4) . . ?
C3 C4 H4 120.3 . . ?
N2 C6 C5 114.0(3) . . ?
N2 C6 C7 120.5(4) . . ?
C7 C6 C5 125.6(4) . . ?
C6 C7 H7 121.2 . . ?
C8 C7 C6 117.6(4) . . ?
C8 C7 H7 121.2 . . ?
N1 C1 H1 119.1 . . ?
N1 C1 C2 121.8(4) . . ?
C2 C1 H1 119.1 . . ?
C4 C3 H3 120.3 . . ?
C2 C3 C4 119.3(4) . . ?
C2 C3 H3 120.3 . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.2(5) . . ?
C3 C2 H2 120.4 . . ?
C7 C8 H8 119.3 . . ?
C9 C8 C7 121.4(4) . . ?
C9 C8 H8 119.3 . . ?
C10 C9 H9 120.6 . . ?
C8 C9 C10 118.8(4) . . ?
C8 C9 H9 120.6 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_eg075y
_database_code_depnum_ccdc_archive 'CCDC 1989629'
loop_
_audit_author_name
_audit_author_address
'Stefanie Dehnen' 'Fachbereich Chemie, Philipps University Marburg'
_audit_update_record             
;
2020-03-11 deposited with the CCDC.	2020-03-30 downloaded from the CCDC.
;
_audit_creation_date             2020-01-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C11 H8 Cl2 N2 O Zn'
_chemical_formula_sum            'C11 H8 Cl2 N2 O Zn'
_chemical_formula_weight         320.46
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.2052(6)
_cell_length_b                   8.6043(5)
_cell_length_c                   9.7408(6)
_cell_angle_alpha                98.959(5)
_cell_angle_beta                 97.490(6)
_cell_angle_gamma                115.238(5)
_cell_volume                     599.38(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11194
_cell_measurement_temperature    100
_cell_measurement_theta_max      71.455
_cell_measurement_theta_min      4.71
_shelx_estimated_absorpt_T_max   0.727
_shelx_estimated_absorpt_T_min   0.549
_exptl_absorpt_coefficient_mu    6.812
_exptl_absorpt_correction_T_max  0.3959
_exptl_absorpt_correction_T_min  0.0270
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
'R. H. Blessing, Acta Cryst. (1995). A51, 33 - 38.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.776
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             320
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_crystal_size_rad          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1034
_diffrn_reflns_av_unetI/netI     0.1115
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            10770
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.496
_diffrn_reflns_theta_max         67.495
_diffrn_reflns_theta_min         4.711
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'STOE StadiVari'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1108
_reflns_number_total             2150
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.547
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.763
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2150
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0883
_refine_ls_R_factor_gt           0.0487
_refine_ls_restrained_S_all      0.763
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0513P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1049
_refine_ls_wR_factor_ref         0.1115
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C3(H3), C8(H8), C10(H10), C9(H9), C11(H11), C4(H4), C1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.51665(13) 0.86513(9) 0.21175(9) 0.0565(3) Uani 1 1 d . . . . .
Cl2 Cl 0.3313(2) 0.96344(17) 0.29613(15) 0.0583(4) Uani 1 1 d . . . . .
Cl1 Cl 0.7654(2) 1.07201(18) 0.16738(18) 0.0692(5) Uani 1 1 d . . . . .
N1 N 0.6116(7) 0.7260(5) 0.3304(5) 0.0460(11) Uani 1 1 d . . . . .
N2 N 0.3612(7) 0.6110(5) 0.0879(5) 0.0475(11) Uani 1 1 d . . . . .
O1 O 0.8995(7) 0.4569(6) 0.6345(5) 0.0739(13) Uani 1 1 d . . . . .
C7 C 0.3769(8) 0.4855(6) 0.1457(6) 0.0443(13) Uani 1 1 d . . . . .
C5 C 0.5264(8) 0.5508(7) 0.2753(6) 0.0485(14) Uani 1 1 d . . . . .
C6 C 0.5828(8) 0.4413(7) 0.3379(6) 0.0451(14) Uani 1 1 d . . . . .
H6 H 0.5237 0.3173 0.2992 0.054 Uiso 1 1 calc R . . . .
C3 C 0.8125(9) 0.6957(7) 0.5115(6) 0.0523(15) Uani 1 1 d . . . . .
H3 H 0.9113 0.7486 0.5932 0.063 Uiso 1 1 calc R . . . .
C8 C 0.2634(9) 0.3094(7) 0.0866(6) 0.0524(15) Uani 1 1 d . . . . .
H8 H 0.2766 0.2221 0.1291 0.063 Uiso 1 1 calc R . . . .
C10 C 0.1141(9) 0.3882(7) -0.0959(6) 0.0522(15) Uani 1 1 d . . . . .
H10 H 0.0255 0.3571 -0.1815 0.063 Uiso 1 1 calc R . . . .
C9 C 0.1298(9) 0.2609(7) -0.0351(6) 0.0554(15) Uani 1 1 d . . . . .
H9 H 0.0490 0.1394 -0.0766 0.066 Uiso 1 1 calc R . . . .
C11 C 0.2295(9) 0.5616(8) -0.0302(6) 0.0549(16) Uani 1 1 d . . . . .
H11 H 0.2158 0.6507 -0.0697 0.066 Uiso 1 1 calc R . . . .
C4 C 0.7513(9) 0.7960(7) 0.4441(6) 0.0555(16) Uani 1 1 d . . . . .
H4 H 0.8112 0.9206 0.4802 0.067 Uiso 1 1 calc R . . . .
C2 C 0.7257(9) 0.5163(7) 0.4567(6) 0.0509(15) Uani 1 1 d . . . . .
C1 C 0.7836(10) 0.3991(9) 0.5281(7) 0.0604(16) Uani 1 1 d . . . . .
H1 H 0.7257 0.2757 0.4868 0.072 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 Cl2 2.2158(17) . ?
Zn1 Cl1 2.2119(18) . ?
Zn1 N1 2.090(4) . ?
Zn1 N2 2.065(4) . ?
N1 C5 1.341(6) . ?
N1 C4 1.333(8) . ?
N2 C7 1.337(7) . ?
N2 C11 1.343(7) . ?
O1 C1 1.186(7) . ?
C7 C5 1.484(8) . ?
C7 C8 1.371(7) . ?
C5 C6 1.397(8) . ?
C6 C2 1.378(8) . ?
C3 C4 1.374(9) . ?
C3 C2 1.371(8) . ?
C8 C9 1.378(8) . ?
C10 C9 1.368(8) . ?
C10 C11 1.368(8) . ?
C2 C1 1.506(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Zn1 Cl2 114.22(6) . . ?
N1 Zn1 Cl2 117.78(13) . . ?
N1 Zn1 Cl1 105.74(14) . . ?
N2 Zn1 Cl2 109.44(15) . . ?
N2 Zn1 Cl1 125.75(14) . . ?
N2 Zn1 N1 79.46(18) . . ?
C5 N1 Zn1 113.4(4) . . ?
C4 N1 Zn1 126.3(3) . . ?
C4 N1 C5 120.1(5) . . ?
C7 N2 Zn1 114.7(4) . . ?
C7 N2 C11 118.6(4) . . ?
C11 N2 Zn1 125.8(4) . . ?
N2 C7 C5 115.3(4) . . ?
N2 C7 C8 121.6(5) . . ?
C8 C7 C5 123.1(5) . . ?
N1 C5 C7 116.3(5) . . ?
N1 C5 C6 120.0(5) . . ?
C6 C5 C7 123.6(5) . . ?
C2 C6 C5 118.9(5) . . ?
C2 C3 C4 117.6(5) . . ?
C7 C8 C9 119.1(5) . . ?
C9 C10 C11 118.2(6) . . ?
C10 C9 C8 119.7(5) . . ?
N2 C11 C10 122.7(5) . . ?
N1 C4 C3 122.8(5) . . ?
C6 C2 C1 119.4(5) . . ?
C3 C2 C6 120.6(5) . . ?
C3 C2 C1 120.0(6) . . ?
O1 C1 C2 121.7(6) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_eg045x
_database_code_depnum_ccdc_archive 'CCDC 1989635'
loop_
_audit_author_name
_audit_author_address
'Stefanie Dehnen' 'Fachbereich Chemie, Philipps University Marburg'
_audit_update_record             
;
2020-03-11 deposited with the CCDC.	2020-03-30 downloaded from the CCDC.
;
_audit_creation_date             2020-01-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H76 Cl8 N16 S6 Sn4 Zn4'
_chemical_formula_sum            'C68 H76 Cl8 N16 S6 Sn4 Zn4'
_chemical_formula_weight         2329.64
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           94
_space_group_name_H-M_alt        'P 42 21 2'
_space_group_name_Hall           'P 4n 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y, x, -z'
'-y, -x, -z'

_cell_length_a                   23.7332(11)
_cell_length_b                   23.7332(11)
_cell_length_c                   11.4025(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6422.6(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1347
_cell_measurement_temperature    100
_cell_measurement_theta_max      35.23
_cell_measurement_theta_min      4.26
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.598
_exptl_absorpt_correction_T_max  0.0136
_exptl_absorpt_correction_T_min  0.0001
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
'R. H. Blessing, Acta Cryst. (1995). A51, 33 - 38.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2296
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_crystal_size_rad          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0686
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            25938
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        42.424
_diffrn_reflns_theta_max         42.424
_diffrn_reflns_theta_min         4.302
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'STOE StadiVari'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.687
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                1265
_reflns_number_total             2233
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.591
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.109
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.06(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         2233
_refine_ls_number_restraints     132
_refine_ls_R_factor_all          0.1108
_refine_ls_R_factor_gt           0.0868
_refine_ls_restrained_S_all      0.932
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1615P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2081
_refine_ls_wR_factor_ref         0.2328
_refine_special_details          ?
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.94(4)
 0.06(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
C10 \\sim C9 \\sim C8 \\sim C12 \\sim C11 \\sim C2 \\sim C1 \\sim C14 \\sim C13
\\sim C17 \\sim C16 \\sim C15 \\sim C4 \\sim C3 \\sim C6 \\sim C7 \\sim C5
\\sim N3 \\sim N2 \\sim N1 \\sim N4: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C1 \\sim C3 \\sim C2: within 1.7A with sigma of 0.01 and sigma for terminal
atoms of 0.02
Sn1 \\sim N1: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
4.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B)
4.b Me refined with riding coordinates:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C)
4.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C9(H9), C12(H12), C14(H14), C17(H17), C16(H16), C15(H15), C7(H7)
4.d Fitted hexagon refined as free rotating group:
 N3(C10,C9,C8,C12,C11), C14(N4,C13,C17,C16,C15)
4.e Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn -0.04840(11) 0.06894(12) 0.3541(3) 0.2644(16) Uani 1 1 d . U . . .
Zn1 Zn 0.3455(3) 0.1824(3) 0.4183(7) 0.325(4) Uani 1 1 d . . . . .
S1 S 0.0000 0.0000 0.2439(15) 0.343(11) Uani 1 2 d S T P . .
S2 S -0.0062(5) 0.1090(4) 0.5251(10) 0.263(4) Uani 1 1 d . . . . .
Cl2 Cl 0.3602(6) 0.2360(7) 0.5708(17) 0.378(8) Uani 1 1 d . . . . .
Cl1 Cl 0.3961(7) 0.1858(7) 0.2647(19) 0.396(8) Uani 1 1 d . . . . .
N3 N 0.2620(8) 0.1752(11) 0.3825(17) 0.235(9) Uani 1 1 d . U . . .
C10 C 0.2274(11) 0.2171(8) 0.3368(19) 0.243(11) Uani 1 1 d G U . . .
H10 H 0.2420 0.2538 0.3235 0.291 Uiso 1 1 calc R . . . .
C9 C 0.1715(11) 0.2051(10) 0.310(2) 0.240(11) Uani 1 1 d G U . . .
H9 H 0.1478 0.2337 0.2791 0.289 Uiso 1 1 calc R . . . .
C8 C 0.1502(8) 0.1514(12) 0.330(2) 0.256(12) Uani 1 1 d G U . . .
C12 C 0.1848(11) 0.1096(8) 0.376(2) 0.226(10) Uani 1 1 d G U . . .
H12 H 0.1702 0.0728 0.3889 0.271 Uiso 1 1 calc R . . . .
C11 C 0.2407(10) 0.1215(9) 0.4020(18) 0.235(11) Uani 1 1 d G U . . .
C2 C -0.1422(16) 0.151(2) 0.324(5) 0.327(15) Uani 1 1 d . U . . .
H2A H -0.1185 0.1827 0.3474 0.490 Uiso 1 1 calc R . . . .
H2B H -0.1770 0.1647 0.2886 0.490 Uiso 1 1 calc R . . . .
H2C H -0.1515 0.1283 0.3940 0.490 Uiso 1 1 calc R . . . .
C1 C -0.1083(19) 0.111(2) 0.230(5) 0.310(13) Uani 1 1 d . U . . .
N2 N 0.053(2) 0.1714(18) 0.271(4) 0.287(12) Uani 1 1 d . U . . .
N1 N 0.0005(19) 0.146(2) 0.257(4) 0.291(13) Uani 1 1 d . U . . .
C14 C 0.3735(10) 0.0703(14) 0.524(3) 0.301(15) Uani 1 1 d . U . . .
H14 H 0.4108 0.0840 0.5345 0.361 Uiso 1 1 calc R . . . .
N4 N 0.3329(14) 0.1044(10) 0.472(2) 0.284(12) Uani 1 1 d G U . . .
C13 C 0.2784(11) 0.0843(12) 0.457(2) 0.256(12) Uani 1 1 d G U . . .
C17 C 0.2645(11) 0.0301(14) 0.492(3) 0.297(15) Uani 1 1 d G U . . .
H17 H 0.2273 0.0164 0.4818 0.357 Uiso 1 1 calc R . . . .
C16 C 0.3052(15) -0.0040(10) 0.544(3) 0.300(15) Uani 1 1 d G U . . .
H16 H 0.2957 -0.0411 0.5686 0.360 Uiso 1 1 calc R . . . .
C15 C 0.3597(13) 0.0160(13) 0.560(3) 0.298(15) Uani 1 1 d G U . . .
H15 H 0.3874 -0.0073 0.5949 0.357 Uiso 1 1 calc R . . . .
C4 C -0.077(2) 0.143(2) 0.135(5) 0.343(17) Uani 1 1 d . U . . .
H4A H -0.0680 0.1170 0.0699 0.412 Uiso 1 1 calc R . . . .
H4B H -0.1013 0.1734 0.1037 0.412 Uiso 1 1 calc R . . . .
C3 C -0.1504(18) 0.066(2) 0.206(4) 0.327(16) Uani 1 1 d . U . . .
H3A H -0.1654 0.0512 0.2798 0.491 Uiso 1 1 calc R . . . .
H3B H -0.1813 0.0808 0.1581 0.491 Uiso 1 1 calc R . . . .
H3C H -0.1320 0.0349 0.1627 0.491 Uiso 1 1 calc R . . . .
C6 C -0.011(2) 0.216(2) 0.098(4) 0.315(19) Uani 1 1 d . U . . .
H6A H -0.0021 0.2003 0.0203 0.473 Uiso 1 1 calc GR . . . .
H6B H 0.0217 0.2371 0.1270 0.473 Uiso 1 1 calc GR . . . .
H6C H -0.0436 0.2403 0.0929 0.473 Uiso 1 1 calc GR . . . .
C7 C 0.0917(18) 0.135(2) 0.299(3) 0.261(13) Uani 1 1 d . U . . .
H7 H 0.0820 0.0965 0.3001 0.313 Uiso 1 1 calc R . . . .
C5 C -0.023(3) 0.169(3) 0.179(6) 0.296(16) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 S1 2.361(10) . ?
Sn1 S2 2.487(10) 8_556 ?
Sn1 S2 2.390(10) . ?
Sn1 C1 2.25(5) . ?
Sn1 N1 2.43(5) . ?
Zn1 Cl2 2.182(18) . ?
Zn1 Cl1 2.126(19) . ?
Zn1 N3 2.030(19) . ?
Zn1 N4 1.97(2) . ?
S1 Sn1 2.361(10) 2 ?
S2 Sn1 2.487(10) 8_556 ?
N3 C10 1.3900 . ?
N3 C11 1.3900 . ?
C10 H10 0.9500 . ?
C10 C9 1.3900 . ?
C9 H9 0.9500 . ?
C9 C8 1.3900 . ?
C8 C12 1.3900 . ?
C8 C7 1.48(4) . ?
C12 H12 0.9500 . ?
C12 C11 1.3900 . ?
C11 C13 1.40(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2 C1 1.64(6) . ?
C1 C4 1.52(7) . ?
C1 C3 1.50(6) . ?
N2 N1 1.40(5) . ?
N2 C7 1.29(4) . ?
N1 C5 1.18(5) . ?
C14 H14 0.9500 . ?
C14 N4 1.3900 . ?
C14 C15 1.3900 . ?
N4 C13 1.3900 . ?
C13 C17 1.3900 . ?
C17 H17 0.9500 . ?
C17 C16 1.3900 . ?
C16 H16 0.9500 . ?
C16 C15 1.3900 . ?
C15 H15 0.9500 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.51(7) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C6 C5 1.47(6) . ?
C7 H7 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
S1 Sn1 S2 120.4(4) . . ?
S1 Sn1 S2 99.3(3) . 8_556 ?
S1 Sn1 N1 92.7(9) . . ?
S2 Sn1 S2 91.6(3) . 8_556 ?
S2 Sn1 N1 82.6(12) . . ?
C1 Sn1 S1 106.5(17) . . ?
C1 Sn1 S2 126.9(17) . . ?
C1 Sn1 S2 104.6(14) . 8_556 ?
C1 Sn1 N1 71.2(18) . . ?
N1 Sn1 S2 168.0(10) . 8_556 ?
Cl1 Zn1 Cl2 123.0(7) . . ?
N3 Zn1 Cl2 111.4(8) . . ?
N3 Zn1 Cl1 112.9(9) . . ?
N4 Zn1 Cl2 108.8(10) . . ?
N4 Zn1 Cl1 112.2(10) . . ?
N4 Zn1 N3 80.6(12) . . ?
Sn1 S1 Sn1 115.7(7) 2 . ?
Sn1 S2 Sn1 88.3(3) . 8_556 ?
C10 N3 Zn1 126.3(15) . . ?
C10 N3 C11 120.0 . . ?
C11 N3 Zn1 113.6(15) . . ?
N3 C10 H10 120.0 . . ?
C9 C10 N3 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C9 H9 120.0 . . ?
C10 C9 C8 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C8 C7 123(3) . . ?
C12 C8 C9 120.0 . . ?
C12 C8 C7 117(3) . . ?
C8 C12 H12 120.0 . . ?
C8 C12 C11 120.0 . . ?
C11 C12 H12 120.0 . . ?
N3 C11 C13 115(2) . . ?
C12 C11 N3 120.0 . . ?
C12 C11 C13 125(2) . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
C2 C1 Sn1 99(3) . . ?
C4 C1 Sn1 111(3) . . ?
C4 C1 C2 115(5) . . ?
C3 C1 Sn1 102(3) . . ?
C3 C1 C2 102(4) . . ?
C3 C1 C4 124(5) . . ?
C7 N2 N1 112(5) . . ?
N2 N1 Sn1 135(3) . . ?
C5 N1 Sn1 118(5) . . ?
C5 N1 N2 107(6) . . ?
N4 C14 H14 120.0 . . ?
N4 C14 C15 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 N4 Zn1 125.0(19) . . ?
C13 N4 Zn1 115.0(19) . . ?
C13 N4 C14 120.0 . . ?
N4 C13 C11 116(2) . . ?
N4 C13 C17 120.0 . . ?
C17 C13 C11 124(2) . . ?
C13 C17 H17 120.0 . . ?
C16 C17 C13 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C16 H16 120.0 . . ?
C15 C16 C17 120.0 . . ?
C15 C16 H16 120.0 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 H15 120.0 . . ?
C1 C4 H4A 109.1 . . ?
C1 C4 H4B 109.1 . . ?
H4A C4 H4B 107.8 . . ?
C5 C4 C1 112(5) . . ?
C5 C4 H4A 109.1 . . ?
C5 C4 H4B 109.1 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
C8 C7 H7 118.3 . . ?
N2 C7 C8 123(4) . . ?
N2 C7 H7 118.3 . . ?
N1 C5 C4 118(7) . . ?
N1 C5 C6 137(7) . . ?
C6 C5 C4 105(5) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.505 -0.051 -0.168 2734.0 149.7 ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.94(4)
2 0.06(4)


# start Validation Reply Form
_vrf_THETM01_eg045x              
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Best possible crystal was used, 100 K and Cu radiation applied,
 but even after numerous attempts no crystal with measurable Intensities
 beyond 2theta = 80\% could be found. The long-range order within the 
crystal may be insufficient.
;
_vrf_PLAT234_eg045x              
;
PROBLEM: Large Hirshfeld Difference Sn1      --N1       .       0.28 Ang.  
RESPONSE: Due to low scattering efficiency of the crystal.
;
_vrf_PLAT342_eg045x              
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............      0.052 Ang.  
RESPONSE: Due to low scattering efficiency of the crystal.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_eg066b
_database_code_depnum_ccdc_archive 'CCDC 1989631'
loop_
_audit_author_name
_audit_author_address
'Stefanie Dehnen' 'Fachbereich Chemie, Philipps University Marburg'
_audit_update_record             
;
2020-03-11 deposited with the CCDC.	2020-03-30 downloaded from the CCDC.
;
_audit_creation_date             2020-01-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H76 N16 S6 Sn4, 0.5(H2 O2)'
_chemical_formula_sum            'C68 H77 N16 O S6 Sn4'
_chemical_formula_weight         1801.57
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   15.6802(3)
_cell_length_b                   20.3433(3)
_cell_length_c                   12.4505(2)
_cell_angle_alpha                90
_cell_angle_beta                 109.1940(10)
_cell_angle_gamma                90
_cell_volume                     3750.77(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    37280
_cell_measurement_temperature    100
_cell_measurement_theta_max      70.055
_cell_measurement_theta_min      2.975
_shelx_estimated_absorpt_T_max   0.0212
_shelx_estimated_absorpt_T_min   0.0002
_exptl_absorpt_coefficient_mu    12.448
_exptl_absorpt_correction_T_max  0.8062
_exptl_absorpt_correction_T_min  0.0970
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
'R. H. Blessing, Acta Cryst. (1995). A51, 33 - 38.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1802
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_size_rad          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            37045
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         72.590
_diffrn_reflns_theta_min         2.984
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'StadiVari STOE'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6032
_reflns_number_total             7352
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.787
_refine_diff_density_min         -0.866
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         7352
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0339
_refine_ls_restrained_S_all      0.982
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0569P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0834
_refine_ls_wR_factor_ref         0.0869
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Others
 Sof(N5B)=Sof(C21B)=Sof(H21C)=Sof(H21D)=Sof(C22B)=Sof(C20B)=Sof(H20D)=
 Sof(H20E)=Sof(H20F)=Sof(C23B)=Sof(H23D)=Sof(H23E)=Sof(H23F)=Sof(C19B)=
 Sof(H19D)=Sof(H19E)=Sof(H19F)=1-FVAR(1)
 Sof(N5)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=Sof(C19)=Sof(H19A)=Sof(H19B)=
 Sof(H19C)=Sof(C22)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=Sof(C21)=Sof(H21A)=
 Sof(H21B)=FVAR(1)
 Fixed Sof: H1(0.5)
3.a Free rotating group:
 O1(H1)
3.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C21(H21A,H21B), C21B(H21C,H21D)
3.c Aromatic/amide H refined with riding coordinates:
 C29(H29), C12(H12), C26(H26), C7(H7), C31(H31), C33(H33), C32(H32), C27(H27),
 C24(H24), C9(H9), C34(H34), C17(H17), C10(H10), C16(H16), C14(H14), C15(H15)
3.d Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C6(H6A,H6B,H6C), C23(H23A,H23B,H23C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C20B(H20D,H20E,H20F), C23B(H23D,H23E,
 H23F), C19B(H19D,H19E,H19F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.38297(2) 0.13950(2) 0.27247(2) 0.02707(8) Uani 1 1 d . . . . .
Sn2 Sn 0.40965(2) 0.30414(2) 0.32563(2) 0.02968(8) Uani 1 1 d . . . . .
S3 S 0.46080(6) 0.20933(5) 0.44180(7) 0.0319(2) Uani 1 1 d . . . . .
S2 S 0.33077(6) 0.23487(4) 0.15783(7) 0.02993(19) Uani 1 1 d . . . . .
S1 S 0.5000 0.06921(7) 0.2500 0.0332(3) Uani 1 2 d S T P . .
S4 S 0.5000 0.37416(7) 0.2500 0.0412(3) Uani 1 2 d S T P A .
N7 N 0.8999(2) 0.35133(18) 0.7873(3) 0.0374(8) Uani 1 1 d . . . . .
N3 N 0.2599(2) 0.2023(2) -0.3787(3) 0.0426(8) Uani 1 1 d . . . . .
N8 N 0.8099(2) 0.47555(18) 0.9239(3) 0.0388(8) Uani 1 1 d . . . . .
N1 N 0.2744(2) 0.08350(16) 0.1014(2) 0.0295(6) Uani 1 1 d . . . . .
N2 N 0.2469(2) 0.10097(16) -0.0138(2) 0.0312(7) Uani 1 1 d . . . . .
N4 N 0.0308(2) 0.16279(19) -0.4021(3) 0.0398(8) Uani 1 1 d . . . . .
N6 N 0.5659(2) 0.3784(2) 0.5858(3) 0.0436(9) Uani 1 1 d . . . . .
C28 C 0.8353(3) 0.3860(2) 0.8103(3) 0.0320(8) Uani 1 1 d . . . . .
C30 C 0.8653(3) 0.4268(2) 0.9161(3) 0.0341(8) Uani 1 1 d . . . . .
C29 C 0.7462(3) 0.3849(2) 0.7420(3) 0.0368(9) Uani 1 1 d . . . . .
H29 H 0.7038 0.4105 0.7604 0.044 Uiso 1 1 calc R . . . .
C12 C 0.2052(3) 0.1545(2) -0.2374(3) 0.0336(8) Uani 1 1 d . . . . .
H12 H 0.1563 0.1408 -0.2165 0.040 Uiso 1 1 calc R . . . .
C26 C 0.7864(3) 0.3095(2) 0.6200(3) 0.0357(9) Uani 1 1 d . . . . .
H26 H 0.7723 0.2828 0.5559 0.043 Uiso 1 1 calc R . . . .
C8 C 0.2933(3) 0.14748(19) -0.1619(3) 0.0322(8) Uani 1 1 d . . . . .
C13 C 0.0994(3) 0.1937(2) -0.4245(3) 0.0355(9) Uani 1 1 d . . . . .
C7 C 0.3114(3) 0.1224(2) -0.0460(3) 0.0315(8) Uani 1 1 d . . . . .
H7 H 0.3702 0.1220 0.0045 0.038 Uiso 1 1 calc R . . . .
C25 C 0.7194(3) 0.3453(2) 0.6450(3) 0.0342(8) Uani 1 1 d . . . . .
C1 C 0.2957(3) 0.0798(2) 0.3379(3) 0.0329(8) Uani 1 1 d . . . . .
C2 C 0.3521(3) 0.0547(2) 0.4562(3) 0.0413(10) Uani 1 1 d . . . . .
H2A H 0.4005 0.0277 0.4498 0.062 Uiso 1 1 calc GR . . . .
H2B H 0.3145 0.0292 0.4877 0.062 Uiso 1 1 calc GR . . . .
H2C H 0.3767 0.0914 0.5050 0.062 Uiso 1 1 calc GR . . . .
C11 C 0.1916(3) 0.1820(2) -0.3440(3) 0.0340(8) Uani 1 1 d . . . . .
C4 C 0.2589(3) 0.0227(2) 0.2567(3) 0.0377(9) Uani 1 1 d . . . . .
H4A H 0.3059 -0.0102 0.2695 0.045 Uiso 1 1 calc R . . . .
H4B H 0.2093 0.0029 0.2754 0.045 Uiso 1 1 calc R . . . .
C31 C 0.9470(3) 0.4139(2) 1.0012(3) 0.0384(9) Uani 1 1 d . . . . .
H31 H 0.9843 0.3802 0.9930 0.046 Uiso 1 1 calc R . . . .
C3 C 0.2184(3) 0.1233(2) 0.3461(3) 0.0378(9) Uani 1 1 d . . . . .
H3A H 0.2427 0.1604 0.3940 0.057 Uiso 1 1 calc GR . . . .
H3B H 0.1805 0.0983 0.3778 0.057 Uiso 1 1 calc GR . . . .
H3C H 0.1834 0.1384 0.2716 0.057 Uiso 1 1 calc GR . . . .
C5 C 0.2259(3) 0.04039(19) 0.1314(3) 0.0325(8) Uani 1 1 d . . . . .
C33 C 0.9154(3) 0.5034(2) 1.1063(4) 0.0432(10) Uani 1 1 d . . . . .
H33 H 0.9310 0.5305 1.1700 0.052 Uiso 1 1 calc R . . . .
C32 C 0.9713(3) 0.4522(2) 1.0977(3) 0.0398(9) Uani 1 1 d . . . . .
H32 H 1.0247 0.4437 1.1566 0.048 Uiso 1 1 calc R . . . .
C27 C 0.8748(3) 0.3146(2) 0.6933(3) 0.0388(9) Uani 1 1 d . . . . .
H27 H 0.9192 0.2909 0.6758 0.047 Uiso 1 1 calc R . . . .
C24 C 0.6250(3) 0.3416(2) 0.5689(4) 0.0414(10) Uani 1 1 d . . . . .
H24 H 0.6090 0.3121 0.5084 0.050 Uiso 1 1 calc R . . . .
C9 C 0.3639(3) 0.1669(2) -0.1991(3) 0.0404(9) Uani 1 1 d . . . . .
H9 H 0.4235 0.1621 -0.1523 0.048 Uiso 1 1 calc R . . . .
C34 C 0.8361(3) 0.5129(2) 1.0175(4) 0.0432(10) Uani 1 1 d . . . . .
H34 H 0.7986 0.5472 1.0230 0.052 Uiso 1 1 calc R . . . .
C17 C -0.0531(3) 0.1748(2) -0.4718(4) 0.0439(10) Uani 1 1 d . . . . .
H17 H -0.1008 0.1538 -0.4570 0.053 Uiso 1 1 calc R . . . .
C10 C 0.3440(3) 0.1936(3) -0.3070(4) 0.0468(11) Uani 1 1 d . . . . .
H10 H 0.3919 0.2061 -0.3310 0.056 Uiso 1 1 calc R . . . .
C6 C 0.1451(3) 0.0060(2) 0.0548(4) 0.0433(10) Uani 1 1 d . . . . .
H6A H 0.1322 0.0219 -0.0214 0.065 Uiso 1 1 calc GR . . . .
H6B H 0.0943 0.0141 0.0798 0.065 Uiso 1 1 calc GR . . . .
H6C H 0.1567 -0.0404 0.0566 0.065 Uiso 1 1 calc GR . . . .
C18 C 0.3009(3) 0.3633(2) 0.3465(5) 0.0475(11) Uani 1 1 d . . . . .
C16 C -0.0732(3) 0.2164(2) -0.5643(4) 0.0430(10) Uani 1 1 d . . . . .
H16 H -0.1327 0.2238 -0.6096 0.052 Uiso 1 1 calc R . . . .
C14 C 0.0842(3) 0.2354(3) -0.5173(4) 0.0461(11) Uani 1 1 d . . . . .
H14 H 0.1325 0.2555 -0.5319 0.055 Uiso 1 1 calc R . . . .
C15 C -0.0031(3) 0.2467(3) -0.5877(4) 0.0489(11) Uani 1 1 d . . . . .
H15 H -0.0143 0.2745 -0.6501 0.059 Uiso 1 1 calc R . . . .
N5 N 0.4781(7) 0.3780(5) 0.4924(8) 0.034(2) Uani 0.637(7) 1 d . . . A 1
C23 C 0.4389(5) 0.4819(4) 0.5749(7) 0.051(2) Uani 0.637(7) 1 d . . . A 1
H23A H 0.5006 0.4816 0.6241 0.077 Uiso 0.637(7) 1 calc GR . . A 1
H23B H 0.3997 0.4764 0.6194 0.077 Uiso 0.637(7) 1 calc GR . . A 1
H23C H 0.4259 0.5230 0.5349 0.077 Uiso 0.637(7) 1 calc GR . . A 1
C19 C 0.2325(5) 0.3792(4) 0.2169(7) 0.060(2) Uani 0.637(7) 1 d . . . A 1
H19A H 0.2663 0.3985 0.1731 0.090 Uiso 0.637(7) 1 calc GR . . A 1
H19B H 0.1865 0.4093 0.2209 0.090 Uiso 0.637(7) 1 calc GR . . A 1
H19C H 0.2050 0.3391 0.1814 0.090 Uiso 0.637(7) 1 calc GR . . A 1
C22 C 0.4239(4) 0.4262(3) 0.4902(6) 0.0375(16) Uani 0.637(7) 1 d . . . A 1
C20 C 0.2532(5) 0.3271(4) 0.4051(9) 0.059(2) Uani 0.637(7) 1 d . . . A 1
H20A H 0.2479 0.2821 0.3802 0.088 Uiso 0.637(7) 1 calc GR . . A 1
H20B H 0.1940 0.3455 0.3897 0.088 Uiso 0.637(7) 1 calc GR . . A 1
H20C H 0.2852 0.3289 0.4854 0.088 Uiso 0.637(7) 1 calc GR . . A 1
C21 C 0.3369(5) 0.4298(4) 0.3910(8) 0.0407(17) Uani 0.637(7) 1 d . . . A 1
H21A H 0.2919 0.4529 0.4147 0.049 Uiso 0.637(7) 1 calc R . . A 1
H21B H 0.3472 0.4549 0.3302 0.049 Uiso 0.637(7) 1 calc R . . A 1
N5B N 0.4806(14) 0.3589(9) 0.5259(14) 0.032(3) Uani 0.363(7) 1 d . . . A 2
C21B C 0.3253(7) 0.3647(7) 0.4926(9) 0.041(3) Uani 0.363(7) 1 d . . . A 2
H21C H 0.2841 0.3947 0.5112 0.049 Uiso 0.363(7) 1 calc R . . A 2
H21D H 0.3155 0.3212 0.5183 0.049 Uiso 0.363(7) 1 calc R . . A 2
C22B C 0.4223(7) 0.3859(8) 0.5561(9) 0.044(4) Uani 0.363(7) 1 d . . . A 2
C20B C 0.2111(6) 0.3308(6) 0.3053(9) 0.035(3) Uani 0.363(7) 1 d . . . A 2
H20D H 0.1867 0.3344 0.2240 0.052 Uiso 0.363(7) 1 calc GR . . A 2
H20E H 0.1711 0.3517 0.3388 0.052 Uiso 0.363(7) 1 calc GR . . A 2
H20F H 0.2175 0.2852 0.3265 0.052 Uiso 0.363(7) 1 calc GR . . A 2
C23B C 0.4400(8) 0.4333(9) 0.6550(11) 0.060(5) Uani 0.363(7) 1 d . . . A 2
H23D H 0.4447 0.4092 0.7230 0.090 Uiso 0.363(7) 1 calc GR . . A 2
H23E H 0.3912 0.4642 0.6397 0.090 Uiso 0.363(7) 1 calc GR . . A 2
H23F H 0.4954 0.4565 0.6650 0.090 Uiso 0.363(7) 1 calc GR . . A 2
C19B C 0.3042(9) 0.4305(7) 0.3146(14) 0.045(3) Uani 0.363(7) 1 d . . . A 2
H19D H 0.3635 0.4478 0.3522 0.068 Uiso 0.363(7) 1 calc GR . . A 2
H19E H 0.2607 0.4555 0.3366 0.068 Uiso 0.363(7) 1 calc GR . . A 2
H19F H 0.2906 0.4333 0.2338 0.068 Uiso 0.363(7) 1 calc GR . . A 2
O1 O 1.0000 0.0597(3) 0.7500 0.0594(12) Uani 1 2 d S T P . .
H1 H 0.9812 0.0847 0.7920 0.089 Uiso 0.5 1 d G . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 S3 2.5021(9) . ?
Sn1 S2 2.3880(9) . ?
Sn1 S1 2.4142(8) . ?
Sn1 N1 2.520(3) . ?
Sn1 C1 2.179(4) . ?
Sn2 S3 2.3859(10) . ?
Sn2 S2 2.4862(9) . ?
Sn2 S4 2.4083(9) . ?
Sn2 C18 2.172(4) . ?
Sn2 N5 2.500(11) . ?
S1 Sn1 2.4142(8) 2_655 ?
S4 Sn2 2.4083(9) 2_655 ?
N7 C28 1.341(5) . ?
N7 C27 1.335(5) . ?
N3 C11 1.344(5) . ?
N3 C10 1.340(6) . ?
N8 C30 1.344(5) . ?
N8 C34 1.337(5) . ?
N1 N2 1.400(4) . ?
N1 C5 1.294(5) . ?
N2 C7 1.281(5) . ?
N4 C13 1.353(5) . ?
N4 C17 1.339(6) . ?
N6 C24 1.262(6) . ?
N6 N5 1.482(11) . ?
N6 N5B 1.36(2) . ?
C28 C30 1.495(5) . ?
C28 C29 1.377(5) . ?
C30 C31 1.392(6) . ?
C29 H29 0.9300 . ?
C29 C25 1.396(6) . ?
C12 H12 0.9300 . ?
C12 C8 1.400(6) . ?
C12 C11 1.391(6) . ?
C26 H26 0.9300 . ?
C26 C25 1.397(6) . ?
C26 C27 1.390(6) . ?
C8 C7 1.468(5) . ?
C8 C9 1.390(6) . ?
C13 C11 1.483(6) . ?
C13 C14 1.388(6) . ?
C7 H7 0.9300 . ?
C25 C24 1.473(6) . ?
C1 C2 1.535(6) . ?
C1 C4 1.524(6) . ?
C1 C3 1.530(6) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.517(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.375(6) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C5 C6 1.487(6) . ?
C33 H33 0.9300 . ?
C33 C32 1.389(6) . ?
C33 C34 1.380(6) . ?
C32 H32 0.9300 . ?
C27 H27 0.9300 . ?
C24 H24 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.385(6) . ?
C34 H34 0.9300 . ?
C17 H17 0.9300 . ?
C17 C16 1.380(7) . ?
C10 H10 0.9300 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C18 C19 1.649(9) . ?
C18 C20 1.412(10) . ?
C18 C21 1.500(9) . ?
C18 C21B 1.732(11) . ?
C18 C20B 1.485(11) . ?
C18 C19B 1.429(14) . ?
C16 H16 0.9300 . ?
C16 C15 1.372(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.381(6) . ?
C15 H15 0.9300 . ?
N5 C22 1.293(13) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C23 C22 1.512(9) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C22 C21 1.512(10) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
N5B C22B 1.23(2) . ?
C21B H21C 0.9700 . ?
C21B H21D 0.9700 . ?
C21B C22B 1.528(15) . ?
C22B C23B 1.516(17) . ?
C20B H20D 0.9600 . ?
C20B H20E 0.9600 . ?
C20B H20F 0.9600 . ?
C23B H23D 0.9600 . ?
C23B H23E 0.9600 . ?
C23B H23F 0.9600 . ?
C19B H19D 0.9600 . ?
C19B H19E 0.9600 . ?
C19B H19F 0.9600 . ?
O1 H1 0.8495 . ?

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
S3 Sn1 N1 167.40(7) . . ?
S2 Sn1 S3 91.08(3) . . ?
S2 Sn1 S1 122.43(3) . . ?
S2 Sn1 N1 81.86(7) . . ?
S1 Sn1 S3 104.79(3) . . ?
S1 Sn1 N1 87.82(7) . . ?
C1 Sn1 S3 101.16(10) . . ?
C1 Sn1 S2 122.84(11) . . ?
C1 Sn1 S1 107.95(11) . . ?
C1 Sn1 N1 74.43(12) . . ?
S3 Sn2 S2 91.51(3) . . ?
S3 Sn2 S4 126.26(3) . . ?
S3 Sn2 N5 90.9(2) . . ?
S2 Sn2 N5 175.8(3) . . ?
S4 Sn2 S2 101.58(3) . . ?
S4 Sn2 N5 79.8(2) . . ?
C18 Sn2 S3 119.74(15) . . ?
C18 Sn2 S2 102.79(13) . . ?
C18 Sn2 S4 107.78(13) . . ?
C18 Sn2 N5 73.0(3) . . ?
Sn2 S3 Sn1 88.54(3) . . ?
Sn1 S2 Sn2 88.86(3) . . ?
Sn1 S1 Sn1 107.35(5) 2_655 . ?
Sn2 S4 Sn2 107.48(6) 2_655 . ?
C27 N7 C28 117.2(3) . . ?
C10 N3 C11 117.3(4) . . ?
C34 N8 C30 117.5(4) . . ?
N2 N1 Sn1 130.3(2) . . ?
C5 N1 Sn1 111.1(2) . . ?
C5 N1 N2 117.1(3) . . ?
C7 N2 N1 113.4(3) . . ?
C17 N4 C13 117.4(4) . . ?
C24 N6 N5 114.2(5) . . ?
C24 N6 N5B 112.3(9) . . ?
N7 C28 C30 116.0(3) . . ?
N7 C28 C29 122.9(4) . . ?
C29 C28 C30 121.1(4) . . ?
N8 C30 C28 116.7(3) . . ?
N8 C30 C31 122.6(4) . . ?
C31 C30 C28 120.8(4) . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C25 120.0(4) . . ?
C25 C29 H29 120.0 . . ?
C8 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C11 C12 C8 119.3(4) . . ?
C25 C26 H26 120.8 . . ?
C27 C26 H26 120.8 . . ?
C27 C26 C25 118.4(4) . . ?
C12 C8 C7 121.6(3) . . ?
C9 C8 C12 117.8(4) . . ?
C9 C8 C7 120.6(4) . . ?
N4 C13 C11 116.8(4) . . ?
N4 C13 C14 121.7(4) . . ?
C14 C13 C11 121.6(4) . . ?
N2 C7 C8 120.6(3) . . ?
N2 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C29 C25 C26 117.3(4) . . ?
C29 C25 C24 122.6(4) . . ?
C26 C25 C24 120.0(4) . . ?
C2 C1 Sn1 108.0(3) . . ?
C4 C1 Sn1 108.9(2) . . ?
C4 C1 C2 110.8(3) . . ?
C4 C1 C3 110.5(3) . . ?
C3 C1 Sn1 108.2(3) . . ?
C3 C1 C2 110.4(3) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N3 C11 C12 122.8(4) . . ?
N3 C11 C13 115.8(3) . . ?
C12 C11 C13 121.3(4) . . ?
C1 C4 H4A 108.4 . . ?
C1 C4 H4B 108.4 . . ?
H4A C4 H4B 107.5 . . ?
C5 C4 C1 115.3(3) . . ?
C5 C4 H4A 108.4 . . ?
C5 C4 H4B 108.4 . . ?
C30 C31 H31 120.6 . . ?
C32 C31 C30 118.7(4) . . ?
C32 C31 H31 120.6 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C5 C4 115.1(3) . . ?
N1 C5 C6 126.3(4) . . ?
C6 C5 C4 118.6(3) . . ?
C32 C33 H33 121.0 . . ?
C34 C33 H33 121.0 . . ?
C34 C33 C32 117.9(4) . . ?
C31 C32 C33 119.4(4) . . ?
C31 C32 H32 120.3 . . ?
C33 C32 H32 120.3 . . ?
N7 C27 C26 124.1(4) . . ?
N7 C27 H27 118.0 . . ?
C26 C27 H27 118.0 . . ?
N6 C24 C25 120.0(4) . . ?
N6 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C8 C9 H9 120.5 . . ?
C10 C9 C8 119.0(4) . . ?
C10 C9 H9 120.5 . . ?
N8 C34 C33 123.9(4) . . ?
N8 C34 H34 118.1 . . ?
C33 C34 H34 118.1 . . ?
N4 C17 H17 118.0 . . ?
N4 C17 C16 123.9(4) . . ?
C16 C17 H17 118.0 . . ?
N3 C10 C9 123.8(4) . . ?
N3 C10 H10 118.1 . . ?
C9 C10 H10 118.1 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C19 C18 Sn2 106.0(4) . . ?
C20 C18 Sn2 110.1(4) . . ?
C20 C18 C19 108.9(6) . . ?
C20 C18 C21 118.6(6) . . ?
C21 C18 Sn2 109.2(3) . . ?
C21 C18 C19 103.2(5) . . ?
C21B C18 Sn2 102.9(4) . . ?
C20B C18 Sn2 113.9(5) . . ?
C20B C18 C21B 103.1(7) . . ?
C19B C18 Sn2 113.2(5) . . ?
C19B C18 C21B 105.1(9) . . ?
C19B C18 C20B 116.5(8) . . ?
C17 C16 H16 120.9 . . ?
C15 C16 C17 118.3(4) . . ?
C15 C16 H16 120.9 . . ?
C13 C14 H14 120.2 . . ?
C15 C14 C13 119.6(4) . . ?
C15 C14 H14 120.2 . . ?
C16 C15 C14 119.1(4) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
N6 N5 Sn2 133.6(7) . . ?
C22 N5 Sn2 109.8(6) . . ?
C22 N5 N6 116.5(8) . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N5 C22 C23 127.1(7) . . ?
N5 C22 C21 117.7(7) . . ?
C23 C22 C21 115.2(6) . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 C22 112.8(6) . . ?
C18 C21 H21A 109.0 . . ?
C18 C21 H21B 109.0 . . ?
C22 C21 H21A 109.0 . . ?
C22 C21 H21B 109.0 . . ?
H21A C21 H21B 107.8 . . ?
C22B N5B N6 113.5(16) . . ?
C18 C21B H21C 109.0 . . ?
C18 C21B H21D 109.0 . . ?
H21C C21B H21D 107.8 . . ?
C22B C21B C18 112.7(8) . . ?
C22B C21B H21C 109.0 . . ?
C22B C21B H21D 109.0 . . ?
N5B C22B C21B 115.5(14) . . ?
N5B C22B C23B 125.3(13) . . ?
C23B C22B C21B 119.0(9) . . ?
C18 C20B H20D 109.5 . . ?
C18 C20B H20E 109.5 . . ?
C18 C20B H20F 109.5 . . ?
H20D C20B H20E 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C22B C23B H23D 109.5 . . ?
C22B C23B H23E 109.5 . . ?
C22B C23B H23F 109.5 . . ?
H23D C23B H23E 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C18 C19B H19D 109.5 . . ?
C18 C19B H19E 109.5 . . ?
C18 C19B H19F 109.5 . . ?
H19D C19B H19E 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_eld-156
_database_code_depnum_ccdc_archive 'CCDC 1989634'
loop_
_audit_author_name
_audit_author_address
'Stefanie Dehnen' 'Fachbereich Chemie, Philipps University Marburg'
_audit_update_record             
;
2020-03-11 deposited with the CCDC.	2020-03-30 downloaded from the CCDC.
;
_audit_creation_date             2019-12-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '2(C14 H18 Cl2 N4 O Ru S), C7 H8'
_chemical_formula_sum            'C35 H44 Cl4 N8 O2 Ru2 S2'
_chemical_formula_weight         1016.84
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.2648(10)
_cell_length_b                   10.0946(9)
_cell_length_c                   12.9476(16)
_cell_angle_alpha                104.143(9)
_cell_angle_beta                 101.316(10)
_cell_angle_gamma                100.545(9)
_cell_volume                     996.4(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    13801
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      26.23
_cell_measurement_theta_min      1.68
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.175
_exptl_absorpt_correction_T_max  0.9339
_exptl_absorpt_correction_T_min  0.8133
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             514
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0090
0 0 1 0.0580
-2 0 1 0.1070
2 0 -1 0.1750
2 -2 -1 0.0750
0 -1 0 0.0800
-1 3 1 0.0580

_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_Laue_measured_fraction_full 0.939
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7900
_diffrn_reflns_point_group_measured_fraction_full 0.939
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         25.611
_diffrn_reflns_theta_min         2.307
_diffrn_ambient_temperature      150.15
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.939
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Bruker rotating anode'
_diffrn_source_current           120
_diffrn_source_power             6.000
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3234
_reflns_number_total             3682
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.127
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         3682
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0295
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0490P)²+0.4445P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0763
_refine_ls_wR_factor_ref         0.0785
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: C16(0.5) C17(0.5) H17(0.5) C18(0.5) H18(0.5) C19(0.5) H19(0.5)
 C20(0.5) H20(0.5) C21(0.5) H21(0.5) C15(0.5) H15A(0.5) H15B(0.5) H15C(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C17(H17), C18(H18),
 C19(H19), C20(H20), C21(H21)
3.b Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.23844(2) 0.58109(2) 0.77636(2) 0.02159(9) Uani 1 1 d . . . . .
Cl1 Cl 0.29849(9) 0.55430(8) 0.60078(6) 0.03256(17) Uani 1 1 d . . . . .
Cl2 Cl 0.18102(8) 0.61436(7) 0.95397(5) 0.02700(15) Uani 1 1 d . . . . .
S1 S 0.09812(8) 0.35162(7) 0.72877(6) 0.02591(16) Uani 1 1 d . . . . .
O1 O 0.1969(3) 0.2547(2) 0.76720(18) 0.0354(5) Uani 1 1 d . . . . .
N1 N 0.0486(3) 0.6823(2) 0.72851(18) 0.0251(5) Uani 1 1 d . . . . .
N2 N 0.3714(3) 0.7790(2) 0.82263(18) 0.0244(5) Uani 1 1 d . . . . .
N3 N 0.4800(3) 0.5661(2) 0.84574(19) 0.0268(5) Uani 1 1 d . . . . .
N4 N 0.5239(3) 0.4445(3) 0.8549(2) 0.0334(6) Uani 1 1 d . . . . .
H4A H 0.601(4) 0.451(4) 0.915(3) 0.032(8) Uiso 1 1 d . . . . .
H4B H 0.431(5) 0.376(5) 0.841(3) 0.049(11) Uiso 1 1 d . . . . .
C1 C -0.1174(3) 0.6277(3) 0.6794(2) 0.0294(6) Uani 1 1 d . . . . .
H1 H -0.1595 0.5284 0.6589 0.035 Uiso 1 1 calc R . . . .
C2 C -0.2305(4) 0.7088(3) 0.6570(2) 0.0343(7) Uani 1 1 d . . . . .
H2 H -0.3475 0.6659 0.6231 0.041 Uiso 1 1 calc R . . . .
C3 C -0.1708(4) 0.8514(3) 0.6845(3) 0.0362(7) Uani 1 1 d . . . . .
H3 H -0.2460 0.9095 0.6707 0.043 Uiso 1 1 calc R . . . .
C4 C 0.0009(4) 0.9105(3) 0.7329(3) 0.0333(6) Uani 1 1 d . . . . .
H4 H 0.0447 1.0093 0.7509 0.040 Uiso 1 1 calc R . . . .
C5 C 0.1084(3) 0.8247(3) 0.7548(2) 0.0270(6) Uani 1 1 d . . . . .
C6 C 0.2921(3) 0.8792(3) 0.8064(2) 0.0265(6) Uani 1 1 d . . . . .
C7 C 0.3827(4) 1.0188(3) 0.8367(2) 0.0324(6) Uani 1 1 d . . . . .
H7 H 0.3271 1.0907 0.8260 0.039 Uiso 1 1 calc R . . . .
C8 C 0.5573(4) 1.0506(3) 0.8831(3) 0.0345(6) Uani 1 1 d . . . . .
H8 H 0.6224 1.1451 0.9032 0.041 Uiso 1 1 calc R . . . .
C9 C 0.6360(4) 0.9454(3) 0.9000(2) 0.0318(6) Uani 1 1 d . . . . .
H9 H 0.7548 0.9672 0.9322 0.038 Uiso 1 1 calc R . . . .
C10 C 0.5398(3) 0.8073(3) 0.8695(2) 0.0269(6) Uani 1 1 d . . . . .
C11 C 0.5980(3) 0.6844(3) 0.8839(2) 0.0279(6) Uani 1 1 d . . . . .
C12 C 0.7780(4) 0.6944(3) 0.9399(3) 0.0348(7) Uani 1 1 d . . . . .
H12A H 0.7848 0.6901 1.0154 0.052 Uiso 1 1 calc GR . . . .
H12B H 0.8504 0.7837 0.9415 0.052 Uiso 1 1 calc GR . . . .
H12C H 0.8168 0.6159 0.8996 0.052 Uiso 1 1 calc GR . . . .
C13 C -0.0909(4) 0.3187(3) 0.7752(3) 0.0353(7) Uani 1 1 d . . . . .
H13A H -0.0623 0.3522 0.8557 0.053 Uiso 1 1 calc GR . . . .
H13B H -0.1433 0.2173 0.7505 0.053 Uiso 1 1 calc GR . . . .
H13C H -0.1708 0.3685 0.7447 0.053 Uiso 1 1 calc GR . . . .
C14 C 0.0120(4) 0.2723(3) 0.5842(3) 0.0370(7) Uani 1 1 d . . . . .
H14A H -0.0643 0.3258 0.5554 0.055 Uiso 1 1 calc GR . . . .
H14B H -0.0518 0.1751 0.5707 0.055 Uiso 1 1 calc GR . . . .
H14C H 0.1047 0.2723 0.5472 0.055 Uiso 1 1 calc GR . . . .
C16 C -0.5063(9) -0.1026(9) 0.4712(6) 0.0453(16) Uiso 0.5 1 d . . P A -1
C17 C -0.4237(11) -0.0018(13) 0.4311(8) 0.0495(19) Uiso 0.5 1 d . . P A -1
H17 H -0.3655 -0.0290 0.3761 0.059 Uiso 0.5 1 calc R . P A -1
C18 C -0.4252(12) 0.1339(13) 0.4693(8) 0.063(2) Uiso 0.5 1 d . . P A -1
H18 H -0.3682 0.2016 0.4405 0.076 Uiso 0.5 1 calc R . P A -1
C19 C -0.5045(12) 0.1752(13) 0.5463(8) 0.065(2) Uiso 0.5 1 d . . P A -1
H19 H -0.5037 0.2720 0.5723 0.078 Uiso 0.5 1 calc R . P A -1
C20 C -0.5906(10) 0.0762(10) 0.5900(7) 0.0531(19) Uiso 0.5 1 d . . P A -1
H20 H -0.6476 0.1042 0.6456 0.064 Uiso 0.5 1 calc R . P A -1
C21 C -0.5883(8) -0.0645(10) 0.5482(5) 0.0298(13) Uiso 0.5 1 d . . P A -1
H21 H -0.6460 -0.1340 0.5751 0.036 Uiso 0.5 1 calc R . P A -1
C15 C -0.5015(11) -0.2557(10) 0.4261(8) 0.058(2) Uiso 0.5 1 d . . P A -1
H15A H -0.5301 -0.2822 0.3455 0.087 Uiso 0.5 1 calc GR . P A -1
H15B H -0.5842 -0.3163 0.4501 0.087 Uiso 0.5 1 calc GR . P A -1
H15C H -0.3872 -0.2670 0.4537 0.087 Uiso 0.5 1 calc GR . P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 Cl1 2.3831(7) . ?
Ru1 Cl2 2.3949(7) . ?
Ru1 S1 2.2647(7) . ?
Ru1 N1 2.098(2) . ?
Ru1 N2 1.977(2) . ?
Ru1 N3 2.071(2) . ?
S1 O1 1.497(2) . ?
S1 C13 1.785(3) . ?
S1 C14 1.785(3) . ?
N1 C1 1.342(4) . ?
N1 C5 1.365(4) . ?
N2 C6 1.339(4) . ?
N2 C10 1.350(4) . ?
N3 N4 1.368(3) . ?
N3 C11 1.310(4) . ?
N4 H4A 0.88(4) . ?
N4 H4B 0.89(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.385(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.365(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.386(4) . ?
C5 C6 1.473(4) . ?
C6 C7 1.388(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.394(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.382(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.391(4) . ?
C10 C11 1.450(4) . ?
C11 C12 1.495(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C16 C17 1.383(12) . ?
C16 C21 1.333(11) . ?
C16 C15 1.523(12) . ?
C17 H17 0.9500 . ?
C17 C18 1.341(14) . ?
C18 H18 0.9500 . ?
C18 C19 1.323(15) . ?
C19 H19 0.9500 . ?
C19 C20 1.415(13) . ?
C20 H20 0.9500 . ?
C20 C21 1.395(11) . ?
C21 H21 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Ru1 Cl2 178.53(3) . . ?
S1 Ru1 Cl1 91.91(3) . . ?
S1 Ru1 Cl2 89.54(3) . . ?
N1 Ru1 Cl1 89.20(6) . . ?
N1 Ru1 Cl2 90.28(6) . . ?
N1 Ru1 S1 103.88(7) . . ?
N2 Ru1 Cl1 88.81(7) . . ?
N2 Ru1 Cl2 89.74(7) . . ?
N2 Ru1 S1 176.92(7) . . ?
N2 Ru1 N1 79.12(9) . . ?
N2 Ru1 N3 77.50(9) . . ?
N3 Ru1 Cl1 91.39(7) . . ?
N3 Ru1 Cl2 88.54(7) . . ?
N3 Ru1 S1 99.49(7) . . ?
N3 Ru1 N1 156.59(10) . . ?
O1 S1 Ru1 116.21(9) . . ?
O1 S1 C13 103.86(14) . . ?
O1 S1 C14 105.57(15) . . ?
C13 S1 Ru1 115.13(11) . . ?
C13 S1 C14 99.79(16) . . ?
C14 S1 Ru1 114.41(11) . . ?
C1 N1 Ru1 129.6(2) . . ?
C1 N1 C5 117.8(2) . . ?
C5 N1 Ru1 112.59(18) . . ?
C6 N2 Ru1 119.11(18) . . ?
C6 N2 C10 122.6(2) . . ?
C10 N2 Ru1 118.28(19) . . ?
N4 N3 Ru1 125.36(19) . . ?
C11 N3 Ru1 116.08(19) . . ?
C11 N3 N4 118.6(2) . . ?
N3 N4 H4A 117(2) . . ?
N3 N4 H4B 110(3) . . ?
H4A N4 H4B 114(3) . . ?
N1 C1 H1 118.3 . . ?
N1 C1 C2 123.3(3) . . ?
C2 C1 H1 118.3 . . ?
C1 C2 H2 120.6 . . ?
C3 C2 C1 118.8(3) . . ?
C3 C2 H2 120.6 . . ?
C2 C3 H3 120.4 . . ?
C2 C3 C4 119.1(3) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.8(3) . . ?
C5 C4 H4 120.1 . . ?
N1 C5 C4 121.1(3) . . ?
N1 C5 C6 115.7(2) . . ?
C4 C5 C6 123.1(3) . . ?
N2 C6 C5 113.4(2) . . ?
N2 C6 C7 120.4(3) . . ?
C7 C6 C5 126.3(3) . . ?
C6 C7 H7 120.9 . . ?
C6 C7 C8 118.3(3) . . ?
C8 C7 H7 120.9 . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.3(3) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 120.3 . . ?
C8 C9 C10 119.5(3) . . ?
C10 C9 H9 120.3 . . ?
N2 C10 C9 119.0(3) . . ?
N2 C10 C11 113.5(2) . . ?
C9 C10 C11 127.4(3) . . ?
N3 C11 C10 114.6(2) . . ?
N3 C11 C12 123.5(3) . . ?
C10 C11 C12 122.0(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
S1 C13 H13A 109.5 . . ?
S1 C13 H13B 109.5 . . ?
S1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
S1 C14 H14A 109.5 . . ?
S1 C14 H14B 109.5 . . ?
S1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C17 C16 C15 119.1(8) . . ?
C21 C16 C17 119.7(8) . . ?
C21 C16 C15 121.2(8) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.6(9) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 H18 119.4 . . ?
C19 C18 C17 121.2(10) . . ?
C19 C18 H18 119.4 . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.4(12) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 121.3 . . ?
C21 C20 C19 117.3(9) . . ?
C21 C20 H20 121.3 . . ?
C16 C21 C20 120.9(8) . . ?
C16 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 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
Ru1 N1 C1 C2 176.9(2) . . . . ?
Ru1 N1 C5 C4 -178.0(2) . . . . ?
Ru1 N1 C5 C6 2.4(3) . . . . ?
Ru1 N2 C6 C5 0.5(3) . . . . ?
Ru1 N2 C6 C7 -179.1(2) . . . . ?
Ru1 N2 C10 C9 178.4(2) . . . . ?
Ru1 N2 C10 C11 -2.8(3) . . . . ?
Ru1 N3 C11 C10 -1.0(3) . . . . ?
Ru1 N3 C11 C12 178.0(2) . . . . ?
N1 C1 C2 C3 1.0(5) . . . . ?
N1 C5 C6 N2 -1.9(4) . . . . ?
N1 C5 C6 C7 177.6(3) . . . . ?
N2 C6 C7 C8 0.6(4) . . . . ?
N2 C10 C11 N3 2.4(4) . . . . ?
N2 C10 C11 C12 -176.6(2) . . . . ?
N4 N3 C11 C10 179.4(2) . . . . ?
N4 N3 C11 C12 -1.7(4) . . . . ?
C1 N1 C5 C4 0.9(4) . . . . ?
C1 N1 C5 C6 -178.7(2) . . . . ?
C1 C2 C3 C4 0.7(5) . . . . ?
C2 C3 C4 C5 -1.5(5) . . . . ?
C3 C4 C5 N1 0.7(4) . . . . ?
C3 C4 C5 C6 -179.7(3) . . . . ?
C4 C5 C6 N2 178.4(3) . . . . ?
C4 C5 C6 C7 -2.0(5) . . . . ?
C5 N1 C1 C2 -1.8(4) . . . . ?
C5 C6 C7 C8 -179.0(3) . . . . ?
C6 N2 C10 C9 -1.5(4) . . . . ?
C6 N2 C10 C11 177.3(2) . . . . ?
C6 C7 C8 C9 -1.2(4) . . . . ?
C7 C8 C9 C10 0.5(5) . . . . ?
C8 C9 C10 N2 0.8(4) . . . . ?
C8 C9 C10 C11 -177.8(3) . . . . ?
C9 C10 C11 N3 -178.9(3) . . . . ?
C9 C10 C11 C12 2.1(5) . . . . ?
C10 N2 C6 C5 -179.6(2) . . . . ?
C10 N2 C6 C7 0.8(4) . . . . ?
C16 C17 C18 C19 0.3(14) . . . . ?
C17 C16 C21 C20 -0.7(11) . . . . ?
C17 C18 C19 C20 -0.2(15) . . . . ?
C18 C19 C20 C21 -0.3(13) . . . . ?
C19 C20 C21 C16 0.8(11) . . . . ?
C21 C16 C17 C18 0.1(13) . . . . ?
C15 C16 C17 C18 -179.8(8) . . . . ?
C15 C16 C21 C20 179.3(7) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT331_eld-156             
;
PROBLEM: Small Aver Phenyl C-C Dist C16      --C21      .       1.36 Ang.  
RESPONSE: These C atoms are located in the disordered 
toluene solvent molecule. Thermal displacement parameters were
refined isotropically and no restraints were applied. 
;
# end Validation Reply Form
####################################################################### 
# 
# 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_eg069yc
_database_code_depnum_ccdc_archive 'CCDC 1989633'
loop_
_audit_author_name
_audit_author_address
'Stefanie Dehnen' 'Fachbereich Chemie, Philipps University Marburg'
_audit_update_record             
;
2020-03-11 deposited with the CCDC.	2020-03-30 downloaded from the CCDC.
;
_audit_creation_date             2020-03-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C76 H76 N16 S5.45 Sn3.63, 3.5(C H2 Cl2), 0.09(S6 Sn4)'
_chemical_formula_sum            'C79.50 H83 Cl7 N16 S6 Sn4'
_chemical_formula_weight         2177.88
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
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                   25.9881(11)
_cell_length_b                   22.3278(7)
_cell_length_c                   15.5336(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9013.5(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    39483
_cell_measurement_temperature    100
_cell_measurement_theta_max      69.995
_cell_measurement_theta_min      2.6
_shelx_estimated_absorpt_T_max   0.846
_shelx_estimated_absorpt_T_min   0.277
_exptl_absorpt_coefficient_mu    12.331
_exptl_absorpt_correction_T_max  0.0419
_exptl_absorpt_correction_T_min  0.0099
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
'R. H. Blessing, Acta Cryst. (1995). A51, 33 - 38.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4348
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.014
_exptl_crystal_size_rad          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0741
_diffrn_reflns_av_unetI/netI     0.0555
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            144977
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.498
_diffrn_reflns_theta_max         67.498
_diffrn_reflns_theta_min         3.401
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'StadiVari STOE'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   ?
_reflns_Friedel_coverage         0.899
_reflns_Friedel_fraction_full    0.974
_reflns_Friedel_fraction_max     0.974
_reflns_number_gt                10800
_reflns_number_total             16046
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.607
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.143
_refine_ls_abs_structure_details 
;
 Flack x determined using 4024 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.040(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.896
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1094
_refine_ls_number_reflns         16046
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0543
_refine_ls_restrained_S_all      0.897
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0916P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1347
_refine_ls_wR_factor_ref         0.1414
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl7-C80 = Cl8-C80
 1.771 with sigma of 0.01
 Cl7-Cl8
 2.916 with sigma of 0.03
3. Uiso/Uaniso restraints and constraints
Cl7 \\sim Cl8 \\sim C80: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
Uiso(S2B) = Uiso(S5B) = Uiso(S4B) = Uiso(S1B) = Uiso(S6B) = Uiso(S3B)
Uanis(S2A) = Uanis(S5A) = Uanis(S1A) = Uanis(S4A) = Uanis(S6A) = Uanis(S3A)
Uanis(Sn3A) = Uanis(Sn1A) = Uanis(Sn4A) = Uanis(Sn2A)
Uanis(Sn1B) = Uanis(Sn2B) = Uanis(Sn3B) = Uanis(Sn4B)
4. Rigid body (RIGU) restrains
 Cl7, Cl8, C80
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: Sn2(0.90823) Sn1(0.90823) Sn4(0.90823) Sn3(0.90823) S3(0.90823)
 S6(0.90823) S1(0.90823) S2(0.90823) S4(0.90823) S5(0.90823) Sn1A(0.06501)
 Sn2A(0.06501) Sn3B(0.02676) Sn4B(0.02676) Sn3A(0.06501) Sn4A(0.06501)
 Sn1B(0.02676) Sn2B(0.02676) S5A(0.06501) S1A(0.06501) S2A(0.06501)
 S3A(0.06501) S6A(0.06501) S4A(0.06501) S2B(0.02676) S1B(0.02676) S3B(0.02676)
 S4B(0.02676) S5B(0.02676) S6B(0.02676) Cl7(0.5) Cl8(0.5) C80(0.5) H80A(0.5)
 H80B(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C4(H4A,H4B), C42(H42A,H42B), C61(H61A,H61B), C77(H77A,H77B),
 C78(H78A,H78B), C79(H79A,H79B), C80(H80A,H80B)
6.b Aromatic/amide H refined with riding coordinates:
 C76(H76), C50(H50), C19(H19), C31(H31), C57(H57), C49(H49), C26(H26),
 C36(H36), C48(H48), C64(H64), C29(H29), C10(H10), C55(H55), C38(H38), C54(H54),
  C45(H45), C35(H35), C11(H11), C12(H12), C17(H17), C30(H30), C7(H7), C67(H67),
 C74(H74), C53(H53), C34(H34), C15(H15), C68(H68), C72(H72), C16(H16), C73(H73),
  C69(H69)
6.c Fitted hexagon refined as free rotating group:
 C19(C18,C14,C13,C9,C8), C46(C47,C51,C52,C56,C57)
6.d Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C40(H40A,H40B,H40C), C59(H59A,H59B,H59C), C21(H21A,H21B,
 H21C), C2(H2A,H2B,H2C), C6(H6A,H6B,H6C), C60(H60A,H60B,H60C), C41(H41A,H41B,
 H41C), C25(H25A,H25B,H25C), C22(H22A,H22B,H22C), C63(H63A,H63B,H63C), C44(H44A,
 H44B,H44C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn2 Sn 0.31711(3) 0.09310(3) 0.59866(6) 0.03800(19) Uani 0.9082 1 d . . P A 1
Sn1 Sn 0.32225(3) 0.07859(3) 0.81671(6) 0.0379(2) Uani 0.9082 1 d . . P A 1
Sn4 Sn 0.17591(3) 0.02703(3) 0.81652(6) 0.0402(2) Uani 0.9082 1 d . . P A 1
Sn3 Sn 0.18116(3) 0.01248(3) 0.59828(6) 0.0395(2) Uani 0.9082 1 d . . P A 1
S3 S 0.24903(15) 0.05266(15) 0.5095(2) 0.0421(7) Uani 0.9082 1 d . . P A 1
S6 S 0.24937(15) 0.05275(15) 0.9053(2) 0.0418(7) Uani 0.9082 1 d . . P A 1
S1 S 0.34496(12) 0.01370(13) 0.7010(2) 0.0416(7) Uani 0.9082 1 d . . P A 1
S2 S 0.29322(12) 0.15821(13) 0.7149(2) 0.0408(7) Uani 0.9082 1 d . . P A 1
S4 S 0.20386(12) -0.05316(13) 0.7145(2) 0.0431(7) Uani 0.9082 1 d . . P A 1
S5 S 0.15234(13) 0.09164(13) 0.7009(3) 0.0435(7) Uani 0.9082 1 d . . P A 1
Cl1 Cl 0.3825(2) 0.07295(18) 0.2185(3) 0.0873(13) Uani 1 1 d . . . . .
Cl2 Cl 0.48069(19) 0.0191(2) 0.2715(3) 0.0870(13) Uani 1 1 d . . . . .
Cl3 Cl 0.1355(2) 0.03552(18) 0.2138(3) 0.0897(13) Uani 1 1 d . . . . .
Cl6 Cl 0.1150(2) -0.2753(2) 0.6589(4) 0.0949(14) Uani 1 1 d . . . B 1
Cl4 Cl 0.0331(2) 0.0803(3) 0.2582(4) 0.1033(16) Uani 1 1 d . . . . .
Cl5 Cl 0.0512(2) -0.1896(3) 0.5679(5) 0.1121(19) Uani 1 1 d . . . B 1
N14 N 0.1183(5) 0.1604(5) 0.9027(8) 0.057(3) Uani 1 1 d . . . A 1
N2 N 0.3837(4) -0.0562(5) 0.9037(7) 0.048(3) Uani 1 1 d . . . A 1
N11 N 0.3360(5) -0.3234(5) 0.6159(8) 0.058(3) Uani 1 1 d . . . A 1
N13 N 0.1254(5) 0.0988(5) 0.9087(8) 0.057(3) Uani 1 1 d . . . A 1
N7 N 0.1626(5) 0.4308(5) 0.6127(8) 0.060(3) Uani 1 1 d . . . A 1
N4 N 0.3156(5) -0.3370(6) 0.8477(8) 0.063(3) Uani 1 1 d . . . A 1
N10 N 0.2160(5) -0.1338(5) 0.5257(7) 0.052(3) Uani 1 1 d . . . A 1
N3 N 0.4062(5) -0.2954(5) 0.9058(8) 0.058(3) Uani 1 1 d . . . A 1
N12 N 0.4220(4) -0.2664(6) 0.6758(7) 0.058(3) Uani 1 1 d . . . A 1
N1 N 0.3738(4) 0.0060(5) 0.9080(7) 0.047(2) Uani 1 1 d . . . A 1
N8 N 0.0770(5) 0.3754(5) 0.6724(7) 0.057(3) Uani 1 1 d . . . A 1
C65 C 0.1567(6) 0.2550(6) 0.8634(8) 0.046(3) Uani 1 1 d . . . A 1
N6 N 0.2849(5) 0.2412(5) 0.5261(7) 0.057(3) Uani 1 1 d . . . A 1
N9 N 0.1868(5) -0.0828(5) 0.5100(8) 0.053(3) Uani 1 1 d . . . A 1
N15 N 0.0915(5) 0.3993(6) 0.9083(8) 0.064(3) Uani 1 1 d . . . A 1
N16 N 0.1818(5) 0.4409(6) 0.8435(8) 0.065(3) Uani 1 1 d . . . A 1
N5 N 0.3139(4) 0.1887(5) 0.5107(7) 0.049(3) Uani 1 1 d . . . A 1
C28 C 0.2021(6) 0.3359(6) 0.5771(9) 0.054(3) Uani 1 1 d . . . A 1
C76 C 0.1996(6) 0.2769(6) 0.8243(10) 0.051(3) Uani 1 1 d . . . A 1
H76 H 0.2239 0.2492 0.8022 0.062 Uiso 1 1 calc R . . A 1
C58 C 0.1203(5) -0.0261(6) 0.8901(9) 0.049(3) Uani 1 1 d . . . A 1
C50 C 0.2991(7) -0.3492(6) 0.5873(10) 0.065(4) Uani 1 1 d . . . A 1
H50 H 0.2997 -0.3917 0.5883 0.078 Uiso 1 1 calc R . . A 1
C19 C 0.2984(3) -0.1710(3) 0.8260(6) 0.054(3) Uani 1 1 d . . . A 1
H19 H 0.2738 -0.1428 0.8061 0.065 Uiso 1 1 calc R . . A 1
C18 C 0.2887(3) -0.2320(3) 0.8188(6) 0.052(3) Uani 1 1 d G . . A 1
C14 C 0.3248(3) -0.2732(2) 0.8479(6) 0.052(3) Uani 1 1 d G . . A 1
C13 C 0.3707(3) -0.2534(3) 0.8840(6) 0.051(3) Uani 1 1 d G . . A 1
C9 C 0.3804(3) -0.1924(4) 0.8912(6) 0.051(3) Uani 1 1 d G . . A 1
C8 C 0.3443(3) -0.1512(2) 0.8621(6) 0.055(3) Uani 1 1 d G . . A 1
C37 C 0.1142(5) 0.2776(6) 0.6438(9) 0.053(3) Uani 1 1 d . . . A 1
C70 C 0.1270(6) 0.3589(6) 0.8829(9) 0.055(3) Uani 1 1 d . . . A 1
C66 C 0.1190(6) 0.2962(6) 0.8929(9) 0.054(3) Uani 1 1 d . . . A 1
C3 C 0.3611(6) 0.1960(6) 0.9037(9) 0.059(4) Uani 1 1 d . . . A 1
H3A H 0.3498 0.2137 0.8492 0.088 Uiso 1 1 calc GR . . A 1
H3B H 0.3895 0.2196 0.9275 0.088 Uiso 1 1 calc GR . . A 1
H3C H 0.3324 0.1957 0.9446 0.088 Uiso 1 1 calc GR . . A 1
C1 C 0.3792(5) 0.1320(6) 0.8879(9) 0.051(3) Uani 1 1 d . . . A 1
C5 C 0.4022(5) 0.0343(6) 0.9653(8) 0.047(3) Uani 1 1 d . . . A 1
C31 C 0.2022(7) 0.4582(6) 0.5860(12) 0.068(4) Uani 1 1 d . . . A 1
H31 H 0.2025 0.5007 0.5892 0.081 Uiso 1 1 calc R . . A 1
C33 C 0.1160(6) 0.3413(6) 0.6415(9) 0.054(3) Uani 1 1 d . . . A 1
C46 C 0.3014(3) -0.1645(3) 0.5798(6) 0.049(3) Uani 1 1 d . . . A 1
C47 C 0.2987(3) -0.2267(3) 0.5802(6) 0.053(3) Uani 1 1 d G . . A 1
C51 C 0.3394(3) -0.2602(2) 0.6126(6) 0.057(3) Uani 1 1 d G . . A 1
C52 C 0.3828(3) -0.2316(3) 0.6446(6) 0.048(3) Uani 1 1 d G . . A 1
C56 C 0.3856(3) -0.1694(3) 0.6442(6) 0.053(3) Uani 1 1 d G . . A 1
C57 C 0.3449(3) -0.1359(2) 0.6118(6) 0.056(3) Uani 1 1 d G . . A 1
H57 H 0.3468 -0.0934 0.6116 0.067 Uiso 1 1 calc R . . A 1
C62 C 0.0997(6) 0.0730(6) 0.9685(10) 0.055(3) Uani 1 1 d . . . A 1
C32 C 0.1606(5) 0.3700(6) 0.6083(10) 0.056(3) Uani 1 1 d . . . A 1
C49 C 0.2544(6) -0.3208(6) 0.5517(10) 0.057(3) Uani 1 1 d . . . A 1
H49 H 0.2257 -0.3435 0.5325 0.068 Uiso 1 1 calc R . . A 1
C26 C 0.2392(5) 0.2268(6) 0.5515(8) 0.048(3) Uani 1 1 d . . . A 1
H26 H 0.2310 0.1853 0.5529 0.057 Uiso 1 1 calc R . . A 1
C40 C 0.0693(6) -0.0194(7) 0.5751(13) 0.073(5) Uani 1 1 d . . . A 1
H40A H 0.0816 -0.0574 0.5991 0.109 Uiso 1 1 calc GR . . A 1
H40B H 0.0384 -0.0266 0.5404 0.109 Uiso 1 1 calc GR . . A 1
H40C H 0.0610 0.0083 0.6221 0.109 Uiso 1 1 calc GR . . A 1
C59 C 0.1373(6) -0.0896(6) 0.9022(11) 0.062(4) Uani 1 1 d . . . A 1
H59A H 0.1471 -0.1067 0.8464 0.094 Uiso 1 1 calc GR . . A 1
H59B H 0.1091 -0.1131 0.9269 0.094 Uiso 1 1 calc GR . . A 1
H59C H 0.1670 -0.0907 0.9411 0.094 Uiso 1 1 calc GR . . A 1
C36 C 0.0706(5) 0.2503(7) 0.6803(8) 0.059(4) Uani 1 1 d . . . A 1
H36 H 0.0679 0.2079 0.6831 0.071 Uiso 1 1 calc R . . A 1
C24 C 0.3513(5) 0.1924(5) 0.4583(9) 0.048(3) Uani 1 1 d . . . A 1
C48 C 0.2548(5) -0.2587(6) 0.5466(9) 0.051(3) Uani 1 1 d . . . A 1
H48 H 0.2268 -0.2377 0.5214 0.061 Uiso 1 1 calc R . . A 1
C23 C 0.3804(5) 0.1350(6) 0.4421(8) 0.049(3) Uani 1 1 d . . . A 1
H23A H 0.4146 0.1450 0.4179 0.058 Uiso 1 1 calc R . . A 1
H23B H 0.3616 0.1113 0.3983 0.058 Uiso 1 1 calc R . . A 1
C75 C 0.2097(5) 0.3389(6) 0.8150(11) 0.056(3) Uani 1 1 d . . . A 1
C64 C 0.1559(6) 0.1894(6) 0.8699(9) 0.053(3) Uani 1 1 d . . . A 1
H64 H 0.1846 0.1676 0.8487 0.063 Uiso 1 1 calc R . . A 1
C27 C 0.1991(5) 0.2687(6) 0.5781(9) 0.049(3) Uani 1 1 d . . . A 1
C29 C 0.2459(6) 0.3672(6) 0.5457(9) 0.054(3) Uani 1 1 d . . . A 1
H29 H 0.2742 0.3462 0.5214 0.065 Uiso 1 1 calc R . . A 1
C10 C 0.4286(5) -0.1746(6) 0.9267(9) 0.053(3) Uani 1 1 d . . . A 1
H10 H 0.4367 -0.1334 0.9331 0.064 Uiso 1 1 calc R . . A 1
C4 C 0.3930(5) 0.0998(6) 0.9721(8) 0.049(3) Uani 1 1 d . . . A 1
H4A H 0.4243 0.1187 0.9962 0.058 Uiso 1 1 calc R . . A 1
H4B H 0.3647 0.1065 1.0138 0.058 Uiso 1 1 calc R . . A 1
C71 C 0.1746(5) 0.3804(6) 0.8457(9) 0.052(3) Uani 1 1 d . . . A 1
C55 C 0.4314(5) -0.1417(7) 0.6785(9) 0.058(4) Uani 1 1 d . . . A 1
H55 H 0.4340 -0.0993 0.6801 0.070 Uiso 1 1 calc R . . A 1
C38 C 0.1571(6) 0.2441(7) 0.6104(10) 0.056(3) Uani 1 1 d . . . A 1
H38 H 0.1551 0.2016 0.6116 0.067 Uiso 1 1 calc R . . A 1
C21 C 0.4306(6) 0.1193(7) 0.5785(10) 0.065(4) Uani 1 1 d . . . A 1
H21A H 0.4185 0.1215 0.6381 0.098 Uiso 1 1 calc GR . . A 1
H21B H 0.4410 0.1593 0.5592 0.098 Uiso 1 1 calc GR . . A 1
H21C H 0.4602 0.0921 0.5752 0.098 Uiso 1 1 calc GR . . A 1
C54 C 0.4699(6) -0.1749(7) 0.7078(12) 0.066(4) Uani 1 1 d . . . A 1
H54 H 0.5004 -0.1568 0.7289 0.079 Uiso 1 1 calc R . . A 1
C45 C 0.2615(5) -0.1204(6) 0.5498(8) 0.051(3) Uani 1 1 d . . . A 1
H45 H 0.2709 -0.0793 0.5488 0.061 Uiso 1 1 calc R . . A 1
C2 C 0.4267(5) 0.1337(6) 0.8275(9) 0.053(3) Uani 1 1 d . . . A 1
H2A H 0.4380 0.0927 0.8153 0.079 Uiso 1 1 calc GR . . A 1
H2B H 0.4547 0.1558 0.8556 0.079 Uiso 1 1 calc GR . . A 1
H2C H 0.4175 0.1537 0.7736 0.079 Uiso 1 1 calc GR . . A 1
C35 C 0.0310(5) 0.2871(6) 0.7125(12) 0.060(3) Uani 1 1 d . . . A 1
H35 H 0.0007 0.2700 0.7362 0.072 Uiso 1 1 calc R . . A 1
C42 C 0.1217(6) -0.0270(6) 0.4386(9) 0.058(4) Uani 1 1 d . . . A 1
H42A H 0.1415 -0.0015 0.3983 0.070 Uiso 1 1 calc R . . A 1
H42B H 0.0884 -0.0366 0.4107 0.070 Uiso 1 1 calc R . . A 1
C11 C 0.4636(7) -0.2185(7) 0.9520(11) 0.066(4) Uani 1 1 d . . . A 1
H11 H 0.4952 -0.2074 0.9782 0.080 Uiso 1 1 calc R . . A 1
C12 C 0.4522(6) -0.2781(6) 0.9388(9) 0.058(3) Uani 1 1 d . . . A 1
H12 H 0.4771 -0.3077 0.9532 0.070 Uiso 1 1 calc R . . A 1
C61 C 0.1084(6) 0.0060(6) 0.9743(9) 0.058(4) Uani 1 1 d . . . A 1
H61A H 0.0772 -0.0124 0.9997 0.069 Uiso 1 1 calc R . . A 1
H61B H 0.1372 -0.0013 1.0147 0.069 Uiso 1 1 calc R . . A 1
C17 C 0.2424(6) -0.2527(6) 0.7810(10) 0.061(4) Uani 1 1 d . . . A 1
H17 H 0.2184 -0.2253 0.7571 0.073 Uiso 1 1 calc R . . A 1
C30 C 0.2465(6) 0.4288(6) 0.5514(10) 0.059(4) Uani 1 1 d . . . A 1
H30 H 0.2755 0.4512 0.5328 0.071 Uiso 1 1 calc R . . A 1
C43 C 0.1512(6) -0.0851(6) 0.4533(10) 0.056(3) Uani 1 1 d . . . A 1
C7 C 0.3465(6) -0.0834(6) 0.8725(9) 0.052(3) Uani 1 1 d . . . A 1
H7 H 0.3177 -0.0606 0.8539 0.062 Uiso 1 1 calc R . . A 1
C67 C 0.0739(6) 0.2791(7) 0.9337(9) 0.057(3) Uani 1 1 d . . . A 1
H67 H 0.0673 0.2376 0.9421 0.068 Uiso 1 1 calc R . . A 1
C6 C 0.4398(6) 0.0038(6) 1.0219(9) 0.055(3) Uani 1 1 d . . . A 1
H6A H 0.4219 -0.0256 1.0579 0.083 Uiso 1 1 calc GR . . A 1
H6B H 0.4568 0.0334 1.0588 0.083 Uiso 1 1 calc GR . . A 1
H6C H 0.4657 -0.0167 0.9865 0.083 Uiso 1 1 calc GR . . A 1
C74 C 0.2550(6) 0.3604(7) 0.7745(9) 0.061(4) Uani 1 1 d . . . A 1
H74 H 0.2790 0.3337 0.7492 0.073 Uiso 1 1 calc R . . A 1
C53 C 0.4644(5) -0.2375(7) 0.7070(13) 0.066(4) Uani 1 1 d . . . A 1
H53 H 0.4918 -0.2610 0.7293 0.080 Uiso 1 1 calc R . . A 1
C60 C 0.0706(6) -0.0269(8) 0.8357(12) 0.072(5) Uani 1 1 d . . . A 1
H60A H 0.0589 0.0143 0.8260 0.108 Uiso 1 1 calc GR . . A 1
H60B H 0.0439 -0.0493 0.8663 0.108 Uiso 1 1 calc GR . . A 1
H60C H 0.0775 -0.0461 0.7802 0.108 Uiso 1 1 calc GR . . A 1
C41 C 0.0976(6) 0.0732(6) 0.4942(10) 0.058(4) Uani 1 1 d . . . A 1
H41A H 0.0896 0.0958 0.5464 0.087 Uiso 1 1 calc GR . . A 1
H41B H 0.0677 0.0733 0.4558 0.087 Uiso 1 1 calc GR . . A 1
H41C H 0.1270 0.0917 0.4648 0.087 Uiso 1 1 calc GR . . A 1
C34 C 0.0369(5) 0.3468(7) 0.7091(12) 0.064(4) Uani 1 1 d . . . A 1
H34 H 0.0108 0.3707 0.7346 0.077 Uiso 1 1 calc R . . A 1
C25 C 0.3689(6) 0.2489(6) 0.4087(10) 0.060(4) Uani 1 1 d . . . A 1
H25A H 0.3398 0.2765 0.4025 0.090 Uiso 1 1 calc GR . . A 1
H25B H 0.3815 0.2373 0.3516 0.090 Uiso 1 1 calc GR . . A 1
H25C H 0.3966 0.2687 0.4407 0.090 Uiso 1 1 calc GR . . A 1
C15 C 0.2690(6) -0.3526(6) 0.8148(12) 0.065(4) Uani 1 1 d . . . A 1
H15 H 0.2603 -0.3939 0.8160 0.078 Uiso 1 1 calc R . . A 1
C39 C 0.1113(5) 0.0080(6) 0.5185(8) 0.045(3) Uani 1 1 d . . . A 1
C22 C 0.4018(5) 0.0308(6) 0.4960(9) 0.053(3) Uani 1 1 d . . . A 1
H22A H 0.3964 0.0043 0.5454 0.080 Uiso 1 1 calc GR . . A 1
H22B H 0.4379 0.0289 0.4782 0.080 Uiso 1 1 calc GR . . A 1
H22C H 0.3798 0.0180 0.4482 0.080 Uiso 1 1 calc GR . . A 1
C68 C 0.0377(6) 0.3214(7) 0.9632(9) 0.055(3) Uani 1 1 d . . . A 1
H68 H 0.0074 0.3094 0.9925 0.066 Uiso 1 1 calc R . . A 1
C72 C 0.2260(6) 0.4589(7) 0.8055(13) 0.070(5) Uani 1 1 d . . . A 1
H72 H 0.2317 0.5008 0.8014 0.084 Uiso 1 1 calc R . . A 1
C63 C 0.0624(6) 0.1033(7) 1.0265(10) 0.062(4) Uani 1 1 d . . . A 1
H63A H 0.0809 0.1301 1.0656 0.093 Uiso 1 1 calc GR . . A 1
H63B H 0.0436 0.0732 1.0600 0.093 Uiso 1 1 calc GR . . A 1
H63C H 0.0380 0.1266 0.9919 0.093 Uiso 1 1 calc GR . . A 1
C20 C 0.3881(5) 0.0963(6) 0.5217(9) 0.045(3) Uani 1 1 d . . . A 1
C16 C 0.2331(6) -0.3138(7) 0.7796(10) 0.065(4) Uani 1 1 d . . . A 1
H16 H 0.2023 -0.3289 0.7548 0.078 Uiso 1 1 calc R . . A 1
C73 C 0.2630(7) 0.4225(7) 0.7729(11) 0.073(5) Uani 1 1 d . . . A 1
H73 H 0.2937 0.4387 0.7493 0.088 Uiso 1 1 calc R . . A 1
C77 C 0.4128(6) 0.0074(7) 0.2569(10) 0.067(4) Uani 1 1 d . . . . .
H77A H 0.4073 -0.0256 0.2153 0.080 Uiso 1 1 calc R . . . .
H77B H 0.3971 -0.0044 0.3124 0.080 Uiso 1 1 calc R . . . .
C78 C 0.0979(7) 0.0980(7) 0.2511(10) 0.068(4) Uani 1 1 d . . . . .
H78A H 0.1105 0.1106 0.3085 0.082 Uiso 1 1 calc R . . . .
H78B H 0.1024 0.1321 0.2111 0.082 Uiso 1 1 calc R . . . .
C44 C 0.1379(6) -0.1395(6) 0.4008(10) 0.059(4) Uani 1 1 d . . . A 1
H44A H 0.1441 -0.1311 0.3397 0.088 Uiso 1 1 calc GR . . A 1
H44B H 0.1015 -0.1495 0.4093 0.088 Uiso 1 1 calc GR . . A 1
H44C H 0.1593 -0.1733 0.4190 0.088 Uiso 1 1 calc GR . . A 1
C69 C 0.0483(7) 0.3807(7) 0.9475(11) 0.067(4) Uani 1 1 d . . . A 1
H69 H 0.0240 0.4099 0.9652 0.080 Uiso 1 1 calc R . . A 1
C79 C 0.1101(8) -0.1994(9) 0.6200(18) 0.108(7) Uani 1 1 d . . . B 1
H79A H 0.1128 -0.1711 0.6689 0.130 Uiso 1 1 calc R . . B 1
H79B H 0.1386 -0.1910 0.5795 0.130 Uiso 1 1 calc R . . B 1
Sn1A Sn 0.3236(5) -0.1372(5) 0.8177(15) 0.0379(9) Uani 0.065 1 d . . P C 3
Sn2A Sn 0.3177(5) -0.1221(5) 0.5985(14) 0.0379(9) Uani 0.065 1 d . . P C 3
Sn3B Sn 0.1852(10) 0.2318(11) 0.597(3) 0.029(2) Uani 0.0268 1 d . . P D 4
Sn4B Sn 0.1745(10) 0.2471(12) 0.820(3) 0.029(2) Uani 0.0268 1 d . . P D 4
Sn3A Sn 0.1836(4) -0.2033(5) 0.5985(14) 0.0379(9) Uani 0.065 1 d . . P C 3
Sn4A Sn 0.1769(4) -0.1877(5) 0.8164(14) 0.0379(9) Uani 0.065 1 d . . P C 3
Sn1B Sn 0.3248(8) 0.2971(10) 0.817(3) 0.029(2) Uani 0.0268 1 d . . P D 4
Sn2B Sn 0.3162(8) 0.3142(10) 0.603(3) 0.029(2) Uani 0.0268 1 d . . P D 4
S5A S 0.1545(16) -0.1220(17) 0.699(3) 0.037(3) Uani 0.065 1 d . . P C 3
S1A S 0.3478(16) -0.1975(17) 0.700(3) 0.037(3) Uani 0.065 1 d . . P C 3
S2A S 0.2950(16) -0.0562(17) 0.715(3) 0.037(3) Uani 0.065 1 d . . P C 3
S3A S 0.250(2) -0.1626(18) 0.507(3) 0.037(3) Uani 0.065 1 d . . P C 3
S6A S 0.2499(19) -0.1622(19) 0.904(3) 0.037(3) Uani 0.065 1 d . . P C 3
S4A S 0.2072(16) -0.2684(17) 0.711(3) 0.037(3) Uani 0.065 1 d . . P C 3
S2B S 0.294(3) 0.381(3) 0.721(5) 0.015(5) Uiso 0.0268 1 d . . P D 4
S1B S 0.345(3) 0.236(3) 0.696(5) 0.015(5) Uiso 0.0268 1 d . . P D 4
S3B S 0.248(3) 0.272(3) 0.504(5) 0.015(5) Uiso 0.0268 1 d . . P D 4
S4B S 0.207(2) 0.165(3) 0.712(6) 0.015(5) Uiso 0.0268 1 d . . P D 4
S5B S 0.153(2) 0.309(3) 0.700(5) 0.015(5) Uiso 0.0268 1 d . . P D 4
S6B S 0.250(3) 0.269(3) 0.908(5) 0.015(5) Uiso 0.0268 1 d . . P D 4
Cl7 Cl 0.0081(4) -0.1293(4) 0.2965(7) 0.086(3) Uani 0.5 1 d D U P . .
Cl8 Cl 0.0472(13) -0.1258(8) 0.1289(13) 0.251(14) Uani 0.5 1 d D U P . .
C80 C 0.014(2) -0.0832(13) 0.2061(17) 0.158(15) Uani 0.5 1 d D U P . .
H80A H 0.0337 -0.0465 0.2205 0.189 Uiso 0.5 1 calc R . P . .
H80B H -0.0202 -0.0714 0.1842 0.189 Uiso 0.5 1 calc R . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn2 S3 2.421(4) . ?
Sn2 S1 2.488(3) . ?
Sn2 S2 2.400(3) . ?
Sn2 N5 2.535(11) . ?
Sn2 C20 2.198(11) . ?
Sn1 S6 2.411(4) . ?
Sn1 S1 2.383(4) . ?
Sn1 S2 2.496(3) . ?
Sn1 N1 2.536(11) . ?
Sn1 C1 2.200(12) . ?
Sn4 S6 2.424(4) . ?
Sn4 S4 2.499(4) . ?
Sn4 S5 2.383(4) . ?
Sn4 N13 2.519(12) . ?
Sn4 C58 2.191(12) . ?
Sn3 S3 2.412(4) . ?
Sn3 S4 2.399(3) . ?
Sn3 S5 2.496(4) . ?
Sn3 N9 2.535(11) . ?
Sn3 C39 2.202(12) . ?
Cl1 C77 1.765(16) . ?
Cl2 C77 1.798(17) . ?
Cl3 C78 1.799(17) . ?
Cl6 C79 1.80(2) . ?
Cl4 C78 1.733(18) . ?
Cl5 C79 1.75(2) . ?
N14 N13 1.391(16) . ?
N14 C64 1.277(18) . ?
N2 N1 1.414(15) . ?
N2 C7 1.239(17) . ?
N11 C50 1.20(2) . ?
N11 C51 1.416(13) . ?
N13 C62 1.280(18) . ?
N7 C31 1.27(2) . ?
N7 C32 1.361(17) . ?
N4 C14 1.444(13) . ?
N4 C15 1.361(19) . ?
N10 N9 1.390(15) . ?
N10 C45 1.275(17) . ?
N3 C13 1.359(13) . ?
N3 C12 1.357(19) . ?
N12 C52 1.370(13) . ?
N12 C53 1.365(19) . ?
N1 C5 1.318(17) . ?
N8 C33 1.356(18) . ?
N8 C34 1.348(19) . ?
C65 C76 1.36(2) . ?
C65 C66 1.42(2) . ?
C65 C64 1.469(19) . ?
N6 N5 1.413(15) . ?
N6 C26 1.293(18) . ?
N9 C43 1.277(19) . ?
N15 C70 1.348(19) . ?
N15 C69 1.34(2) . ?
N16 C71 1.364(19) . ?
N16 C72 1.35(2) . ?
N5 C24 1.271(17) . ?
C28 C32 1.41(2) . ?
C28 C27 1.501(18) . ?
C28 C29 1.42(2) . ?
C76 C75 1.416(19) . ?
C58 C59 1.497(19) . ?
C58 C61 1.524(19) . ?
C58 C60 1.54(2) . ?
C50 C49 1.44(2) . ?
C19 C18 1.3900 . ?
C19 C8 1.3900 . ?
C18 C14 1.3900 . ?
C18 C17 1.415(16) . ?
C14 C13 1.3900 . ?
C13 C9 1.3900 . ?
C9 C8 1.3900 . ?
C9 C10 1.424(16) . ?
C8 C7 1.523(14) . ?
C37 C33 1.422(19) . ?
C37 C36 1.41(2) . ?
C37 C38 1.44(2) . ?
C70 C66 1.423(19) . ?
C70 C71 1.45(2) . ?
C66 C67 1.39(2) . ?
C3 C1 1.522(19) . ?
C1 C4 1.535(18) . ?
C1 C2 1.55(2) . ?
C5 C4 1.486(18) . ?
C5 C6 1.482(19) . ?
C31 C30 1.43(2) . ?
C33 C32 1.42(2) . ?
C46 C47 1.3900 . ?
C46 C57 1.3900 . ?
C46 C45 1.505(15) . ?
C47 C51 1.3900 . ?
C47 C48 1.443(15) . ?
C51 C52 1.3900 . ?
C52 C56 1.3900 . ?
C56 C57 1.3900 . ?
C56 C55 1.443(15) . ?
C62 C61 1.516(19) . ?
C62 C63 1.49(2) . ?
C49 C48 1.389(18) . ?
C26 C27 1.461(19) . ?
C40 C39 1.53(2) . ?
C36 C35 1.41(2) . ?
C24 C23 1.509(18) . ?
C24 C25 1.548(18) . ?
C23 C20 1.522(18) . ?
C75 C71 1.39(2) . ?
C75 C74 1.42(2) . ?
C27 C38 1.32(2) . ?
C29 C30 1.378(19) . ?
C10 C11 1.39(2) . ?
C55 C54 1.33(2) . ?
C21 C20 1.505(19) . ?
C54 C53 1.40(2) . ?
C35 C34 1.34(2) . ?
C42 C43 1.53(2) . ?
C42 C39 1.490(19) . ?
C11 C12 1.38(2) . ?
C17 C16 1.39(2) . ?
C43 C44 1.504(19) . ?
C67 C68 1.41(2) . ?
C74 C73 1.40(2) . ?
C41 C39 1.544(18) . ?
C15 C16 1.39(2) . ?
C22 C20 1.556(17) . ?
C68 C69 1.37(2) . ?
C72 C73 1.36(2) . ?
Sn1A S1A 2.35(5) . ?
Sn1A S2A 2.52(4) . ?
Sn1A S6A 2.40(5) . ?
Sn2A S1A 2.44(4) . ?
Sn2A S2A 2.41(5) . ?
Sn2A S3A 2.42(5) . ?
Sn3B S3B 2.37(8) . ?
Sn3B S4B 2.38(8) . ?
Sn3B S5B 2.50(8) . ?
Sn4B S4B 2.62(8) . ?
Sn4B S5B 2.39(8) . ?
Sn4B S6B 2.44(8) . ?
Sn3A S5A 2.51(4) . ?
Sn3A S3A 2.42(5) . ?
Sn3A S4A 2.36(5) . ?
Sn4A S5A 2.41(4) . ?
Sn4A S6A 2.40(5) . ?
Sn4A S4A 2.56(5) . ?
Sn1B S2B 2.52(7) . ?
Sn1B S1B 2.39(8) . ?
Sn1B S6B 2.48(8) . ?
Sn2B S2B 2.43(7) . ?
Sn2B S1B 2.38(8) . ?
Sn2B S3B 2.52(8) . ?
Cl7 C80 1.748(14) . ?
Cl8 C80 1.755(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S3 Sn2 S1 108.18(11) . . ?
S3 Sn2 N5 89.0(3) . . ?
S1 Sn2 N5 162.4(3) . . ?
S2 Sn2 S3 117.85(12) . . ?
S2 Sn2 S1 91.51(12) . . ?
S2 Sn2 N5 83.5(3) . . ?
C20 Sn2 S3 108.3(4) . . ?
C20 Sn2 S1 97.2(4) . . ?
C20 Sn2 S2 127.3(3) . . ?
C20 Sn2 N5 73.0(4) . . ?
S6 Sn1 S2 107.13(12) . . ?
S6 Sn1 N1 86.7(3) . . ?
S1 Sn1 S6 118.66(12) . . ?
S1 Sn1 S2 91.71(12) . . ?
S1 Sn1 N1 84.4(3) . . ?
S2 Sn1 N1 165.7(3) . . ?
C1 Sn1 S6 111.8(4) . . ?
C1 Sn1 S1 122.9(4) . . ?
C1 Sn1 S2 97.8(4) . . ?
C1 Sn1 N1 73.2(4) . . ?
S6 Sn4 S4 107.54(12) . . ?
S6 Sn4 N13 86.4(3) . . ?
S4 Sn4 N13 165.5(3) . . ?
S5 Sn4 S6 119.18(12) . . ?
S5 Sn4 S4 91.76(12) . . ?
S5 Sn4 N13 84.8(3) . . ?
C58 Sn4 S6 110.5(4) . . ?
C58 Sn4 S4 97.7(4) . . ?
C58 Sn4 S5 123.5(4) . . ?
C58 Sn4 N13 72.8(4) . . ?
S3 Sn3 S5 108.75(12) . . ?
S3 Sn3 N9 87.8(3) . . ?
S4 Sn3 S3 118.53(12) . . ?
S4 Sn3 S5 91.46(12) . . ?
S4 Sn3 N9 83.1(3) . . ?
S5 Sn3 N9 163.2(3) . . ?
C39 Sn3 S3 107.4(4) . . ?
C39 Sn3 S4 126.8(3) . . ?
C39 Sn3 S5 98.3(4) . . ?
C39 Sn3 N9 72.8(4) . . ?
Sn3 S3 Sn2 110.25(13) . . ?
Sn1 S6 Sn4 110.54(13) . . ?
Sn1 S1 Sn2 88.67(10) . . ?
Sn2 S2 Sn1 88.11(10) . . ?
Sn3 S4 Sn4 88.16(10) . . ?
Sn4 S5 Sn3 88.60(10) . . ?
C64 N14 N13 115.3(12) . . ?
C7 N2 N1 111.0(11) . . ?
C50 N11 C51 120.9(12) . . ?
N14 N13 Sn4 131.3(9) . . ?
C62 N13 Sn4 113.4(9) . . ?
C62 N13 N14 115.2(12) . . ?
C31 N7 C32 119.7(12) . . ?
C15 N4 C14 113.6(11) . . ?
C45 N10 N9 111.5(11) . . ?
C12 N3 C13 119.8(11) . . ?
C53 N12 C52 117.1(12) . . ?
N2 N1 Sn1 134.2(8) . . ?
C5 N1 Sn1 111.5(8) . . ?
C5 N1 N2 113.7(10) . . ?
C34 N8 C33 117.5(12) . . ?
C76 C65 C66 118.5(13) . . ?
C76 C65 C64 113.6(13) . . ?
C66 C65 C64 128.0(13) . . ?
C26 N6 N5 109.5(10) . . ?
N10 N9 Sn3 128.6(8) . . ?
C43 N9 Sn3 111.4(9) . . ?
C43 N9 N10 118.9(11) . . ?
C69 N15 C70 119.9(13) . . ?
C72 N16 C71 115.0(13) . . ?
N6 N5 Sn2 128.6(8) . . ?
C24 N5 Sn2 112.0(8) . . ?
C24 N5 N6 117.5(11) . . ?
C32 C28 C27 119.8(13) . . ?
C32 C28 C29 117.7(13) . . ?
C29 C28 C27 122.5(13) . . ?
C65 C76 C75 123.3(13) . . ?
C59 C58 Sn4 112.6(9) . . ?
C59 C58 C61 113.5(12) . . ?
C59 C58 C60 107.8(12) . . ?
C61 C58 Sn4 109.1(9) . . ?
C61 C58 C60 107.7(12) . . ?
C60 C58 Sn4 105.8(10) . . ?
N11 C50 C49 125.2(13) . . ?
C18 C19 C8 120.0 . . ?
C19 C18 C14 120.0 . . ?
C19 C18 C17 120.5(8) . . ?
C14 C18 C17 119.5(8) . . ?
C18 C14 N4 122.8(7) . . ?
C13 C14 N4 117.1(7) . . ?
C13 C14 C18 120.0 . . ?
N3 C13 C14 117.7(7) . . ?
N3 C13 C9 122.1(7) . . ?
C14 C13 C9 120.0 . . ?
C13 C9 C10 117.7(8) . . ?
C8 C9 C13 120.0 . . ?
C8 C9 C10 122.2(8) . . ?
C19 C8 C7 113.0(8) . . ?
C9 C8 C19 120.0 . . ?
C9 C8 C7 126.8(8) . . ?
C33 C37 C38 119.1(13) . . ?
C36 C37 C33 118.0(13) . . ?
C36 C37 C38 122.9(13) . . ?
N15 C70 C66 121.7(14) . . ?
N15 C70 C71 118.7(13) . . ?
C66 C70 C71 119.6(13) . . ?
C65 C66 C70 120.1(14) . . ?
C67 C66 C65 123.4(13) . . ?
C67 C66 C70 116.4(13) . . ?
C3 C1 Sn1 112.4(9) . . ?
C3 C1 C4 112.0(11) . . ?
C3 C1 C2 108.7(11) . . ?
C4 C1 Sn1 109.4(8) . . ?
C4 C1 C2 109.9(11) . . ?
C2 C1 Sn1 104.2(9) . . ?
N1 C5 C4 115.5(12) . . ?
N1 C5 C6 123.3(11) . . ?
C6 C5 C4 121.1(12) . . ?
N7 C31 C30 123.7(13) . . ?
N8 C33 C37 121.9(13) . . ?
N8 C33 C32 119.0(13) . . ?
C32 C33 C37 119.1(13) . . ?
C47 C46 C57 120.0 . . ?
C47 C46 C45 128.3(7) . . ?
C57 C46 C45 111.7(7) . . ?
C46 C47 C51 120.0 . . ?
C46 C47 C48 122.2(8) . . ?
C51 C47 C48 117.8(8) . . ?
C47 C51 N11 120.1(8) . . ?
C52 C51 N11 119.8(8) . . ?
C52 C51 C47 120.0 . . ?
N12 C52 C51 118.0(8) . . ?
N12 C52 C56 122.0(8) . . ?
C51 C52 C56 120.0 . . ?
C52 C56 C55 118.0(8) . . ?
C57 C56 C52 120.0 . . ?
C57 C56 C55 122.0(8) . . ?
C56 C57 C46 120.0 . . ?
N13 C62 C61 114.2(13) . . ?
N13 C62 C63 125.0(13) . . ?
C63 C62 C61 120.7(13) . . ?
N7 C32 C28 122.0(13) . . ?
N7 C32 C33 117.5(12) . . ?
C28 C32 C33 120.4(12) . . ?
C48 C49 C50 117.1(13) . . ?
N6 C26 C27 125.6(12) . . ?
C37 C36 C35 118.6(14) . . ?
N5 C24 C23 115.8(11) . . ?
N5 C24 C25 126.7(12) . . ?
C23 C24 C25 117.5(11) . . ?
C49 C48 C47 118.7(12) . . ?
C24 C23 C20 114.3(11) . . ?
C76 C75 C74 122.2(13) . . ?
C71 C75 C76 119.7(13) . . ?
C71 C75 C74 118.2(13) . . ?
N14 C64 C65 122.9(14) . . ?
C26 C27 C28 126.9(13) . . ?
C38 C27 C28 117.6(13) . . ?
C38 C27 C26 115.4(13) . . ?
C30 C29 C28 118.5(14) . . ?
C11 C10 C9 119.0(12) . . ?
C5 C4 C1 116.0(11) . . ?
N16 C71 C70 117.1(13) . . ?
N16 C71 C75 124.2(13) . . ?
C75 C71 C70 118.7(13) . . ?
C54 C55 C56 120.6(13) . . ?
C27 C38 C37 124.0(13) . . ?
C55 C54 C53 118.5(14) . . ?
N10 C45 C46 125.3(12) . . ?
C34 C35 C36 118.8(13) . . ?
C39 C42 C43 114.4(12) . . ?
C12 C11 C10 119.9(15) . . ?
N3 C12 C11 121.3(14) . . ?
C62 C61 C58 116.3(12) . . ?
C16 C17 C18 118.5(14) . . ?
C29 C30 C31 118.3(14) . . ?
N9 C43 C42 115.7(12) . . ?
N9 C43 C44 125.0(13) . . ?
C44 C43 C42 119.3(13) . . ?
N2 C7 C8 123.9(12) . . ?
C66 C67 C68 121.8(14) . . ?
C73 C74 C75 117.8(15) . . ?
N12 C53 C54 123.8(14) . . ?
C35 C34 N8 125.1(13) . . ?
N4 C15 C16 126.0(14) . . ?
C40 C39 Sn3 106.4(9) . . ?
C40 C39 C41 110.7(12) . . ?
C42 C39 Sn3 110.0(9) . . ?
C42 C39 C40 113.5(12) . . ?
C42 C39 C41 109.4(12) . . ?
C41 C39 Sn3 106.5(8) . . ?
C69 C68 C67 117.0(14) . . ?
N16 C72 C73 125.9(14) . . ?
C23 C20 Sn2 110.5(8) . . ?
C23 C20 C22 110.8(11) . . ?
C21 C20 Sn2 108.0(9) . . ?
C21 C20 C23 112.2(11) . . ?
C21 C20 C22 107.6(12) . . ?
C22 C20 Sn2 107.6(8) . . ?
C17 C16 C15 119.4(15) . . ?
C72 C73 C74 118.7(16) . . ?
Cl1 C77 Cl2 111.1(8) . . ?
Cl4 C78 Cl3 111.8(9) . . ?
N15 C69 C68 123.1(14) . . ?
Cl5 C79 Cl6 109.6(11) . . ?
S1A Sn1A S2A 90.0(15) . . ?
S1A Sn1A S6A 120.7(15) . . ?
S6A Sn1A S2A 106.4(15) . . ?
S2A Sn2A S1A 90.7(15) . . ?
S2A Sn2A S3A 119.4(16) . . ?
S3A Sn2A S1A 110.6(14) . . ?
S3B Sn3B S4B 122(3) . . ?
S3B Sn3B S5B 111(3) . . ?
S4B Sn3B S5B 92(3) . . ?
S5B Sn4B S4B 89(3) . . ?
S5B Sn4B S6B 120(3) . . ?
S6B Sn4B S4B 104(2) . . ?
S3A Sn3A S5A 108.1(14) . . ?
S4A Sn3A S5A 93.5(15) . . ?
S4A Sn3A S3A 118.6(16) . . ?
S5A Sn4A S4A 91.2(15) . . ?
S6A Sn4A S5A 118.3(15) . . ?
S6A Sn4A S4A 106.6(15) . . ?
S1B Sn1B S2B 91(3) . . ?
S1B Sn1B S6B 119(3) . . ?
S6B Sn1B S2B 106(2) . . ?
S2B Sn2B S3B 122(3) . . ?
S1B Sn2B S2B 94(3) . . ?
S1B Sn2B S3B 109(2) . . ?
Sn4A S5A Sn3A 87.6(13) . . ?
Sn1A S1A Sn2A 91.2(14) . . ?
Sn2A S2A Sn1A 88.0(13) . . ?
Sn3A S3A Sn2A 108.4(17) . . ?
Sn4A S6A Sn1A 111.8(18) . . ?
Sn3A S4A Sn4A 87.7(13) . . ?
Sn2B S2B Sn1B 85(2) . . ?
Sn2B S1B Sn1B 89(2) . . ?
Sn3B S3B Sn2B 104(3) . . ?
Sn3B S4B Sn4B 88(2) . . ?
Sn4B S5B Sn3B 91(3) . . ?
Sn4B S6B Sn1B 111(3) . . ?
Cl7 C80 Cl8 105.8(13) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT987_eg069yc             
;
PROBLEM: The Flack x is >> 0 - Do a BASF/TWIN Refinement Please Check
RESPONSE: The deviation of the Flack x parameter is low Flack x = 0.038(4).
It is due to disorder in the structure. Heavy elements have been assigned 
and refined, due to the low occupancy the light elements cannot be assigned
 and refined. 
;
# end Validation Reply Form

