# Electronic Supplementary Material (ESI) for Chemical Science.
# 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. 
# 
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data_xv097
_database_code_depnum_ccdc_archive 'CCDC 2016924'
loop_
_audit_author_name
_audit_author_address
'Peter Mayer'
;LMU Muenchen
Germany
;
# end Validation Reply Form

_audit_update_record             
;
2020-07-20 deposited with the CCDC.	2020-10-14 downloaded from the CCDC.
;



# start Validation Reply Form
_vrf_PLAT910_xv097               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         12 Note  
RESPONSE: These reflections have never been measured or have been 
omitted during refinement because of poor Fo/Fc statistics (Fo close
to zero due to shading by beamstop, or Fo to large for reflections
of higher order caused by the mirror used for monochromatization).
;

_chemical_name_common            WBDT
_chemical_compound_source        ?
_chemical_absolute_configuration ?

_exptl_crystal_description       platelet
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.090 #?# in millimeters
_exptl_crystal_size_mid          0.070 #?# in millimeters
_exptl_crystal_size_min          0.020 #?# in millimeters
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_meas      ?
_exptl_special_details           
;
;
_audit_creation_date             ? #?# style: 18-Aug-1998

_diffrn_ambient_temperature      106.(2) #?# in K
_diffrn_source_type              'Bruker TXS'
_diffrn_source_power             2.5 #?# in kW
_diffrn_source_voltage           50 #?# in kV
_diffrn_source_current           50 #?# in mA
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'rotating anode (TXS)'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_collimation    ?
_diffrn_measurement_device       'fixed-chi three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture TXS'
_diffrn_measurement_method       'mix of phi and omega scans'
_diffrn_measurement_details      ?
_diffrn_detector_area_resol_mean 7.3910

_diffrn_special_details          ?
_diffrn_orient_matrix_type       ?
_diffrn_orient_matrix_UB_11      ?
_diffrn_orient_matrix_UB_12      ?
_diffrn_orient_matrix_UB_13      ?
_diffrn_orient_matrix_UB_21      ?
_diffrn_orient_matrix_UB_22      ?
_diffrn_orient_matrix_UB_23      ?
_diffrn_orient_matrix_UB_31      ?
_diffrn_orient_matrix_UB_32      ?
_diffrn_orient_matrix_UB_33      ?

_cell_length_a                   13.8855(6)
_cell_length_b                   17.9904(7)
_cell_length_c                   19.1860(7)
_cell_angle_alpha                77.1720(10)
_cell_angle_beta                 78.2210(10)
_cell_angle_gamma                69.1000(10)
_cell_volume                     4324.4(3)
_cell_measurement_temperature    106.(2) #?# in K
_cell_measurement_reflns_used    9951
_cell_measurement_theta_min      2.8500
_cell_measurement_theta_max      25.3027
_cell_special_details            ?

_exptl_absorpt_coefficient_mu    0.357
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.96
_exptl_absorpt_correction_T_max  0.99
_shelx_estimated_absorpt_T_min   0.969
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;

_diffrn_reflns_number            58603 #xl
_diffrn_reflns_av_R_equivalents  0.0538 #xl
_diffrn_reflns_av_unetI/netI     0.0600 #xl
_diffrn_reflns_limit_h_min       -16 #xl
_diffrn_reflns_limit_h_max       16 #xl
_diffrn_reflns_limit_k_min       -21 #xl
_diffrn_reflns_limit_k_max       21 #xl
_diffrn_reflns_limit_l_min       -23 #xl
_diffrn_reflns_limit_l_max       23 #xl
_diffrn_reflns_theta_min         2.337 #xl
_diffrn_reflns_theta_max         25.350 #xl
_diffrn_measured_fraction_theta_max 0.998 #xl
_diffrn_reflns_theta_full        25.242 #xl
_diffrn_measured_fraction_theta_full 0.998 #xl
_diffrn_reflns_Laue_measured_fraction_max 0.998 #xl
_diffrn_reflns_Laue_measured_fraction_full 0.998 #xl
_diffrn_reflns_point_group_measured_fraction_max 0.998 #xl
_diffrn_reflns_point_group_measured_fraction_full 0.998 #xl

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_reflns_number_total             15789 #xl
_reflns_number_gt                10556 #xl
_reflns_threshold_expression     'I > 2σ(I)' #xl
_reflns_Friedel_coverage         0.000 #xl
_reflns_Friedel_fraction_max     . #xl
_reflns_Friedel_fraction_full    . #xl
_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.
;

_refine_ls_structure_factor_coef Fsqd #xl
_refine_ls_matrix_type           full #xl
_refine_ls_weighting_scheme      calc #xl
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1012P)²+10.3561P] where P=(Fo²+2Fc²)/3' #xl
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr #?#
_refine_ls_extinction_method     none #xl
_refine_ls_extinction_coef       . #xl
_refine_ls_abs_structure_details ? #xl
_refine_ls_abs_structure_Flack   ? #xl
_refine_ls_number_reflns         15789 #xl
_refine_ls_number_parameters     1321 #xl
_refine_ls_number_restraints     406 #xl
_refine_ls_R_factor_all          0.1227 #xl
_refine_ls_R_factor_gt           0.0811 #xl
_refine_ls_wR_factor_ref         0.2308 #xl
_refine_ls_wR_factor_gt          0.2044 #xl
_refine_ls_goodness_of_fit_ref   1.023 #xl
_refine_ls_restrained_S_all      1.069 #xl
_refine_ls_shift/su_max          0.001 #xl
_refine_ls_shift/su_mean         0.000 #xl
_refine_diff_density_max         1.274 #xl
_refine_diff_density_min         -1.050 #xl
_refine_diff_density_rms         0.081 #xl

_refine_special_details          
;
There are several disordered parts in this structure. All methylene chloride
molecules are disordered. Split models have been applied. SADI instructions
have been used to restrain all C-Cl and all Cl-Cl distances to similar values.
All but one of the CH2Cl2 moieties have been refined isotropically. The SIMU
restraint has been used to refine the Uij of adjacent atoms (to a distance of
0.8 A) similarly.

The SAME instruction has been applied to obtain good bond geometries in 
two disordered branches of the macromolecules using well-refined branches
as model. ISOR and FLAT restraints have been used to improve vibration 
ellipsoids and geometry, respectively.
;

_computing_data_collection       'APEX3 v2016.5-0, Bruker AXS (2016)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'

_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'

_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 833)'

_computing_publication_material  ?

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
S1 S 0.34947(10) -0.28453(7) 0.42339(6) 0.0368(3) Uani 1 1 d . . . . .
S3 S 0.37936(14) 0.74726(8) 0.72814(7) 0.0581(4) Uani 1 1 d . . . . .
N1 N 0.3103(3) -0.1093(2) 0.41756(19) 0.0302(8) Uani 1 1 d . . . . .
N3 N 0.3718(3) 0.6109(2) 0.67152(19) 0.0330(8) Uani 1 1 d . . . . .
N5 N 0.3297(3) 0.2021(2) 0.39423(19) 0.0354(9) Uani 1 1 d . . . . .
N6 N 0.3678(3) 0.30871(19) 0.63889(18) 0.0305(8) Uani 1 1 d . . . . .
N9 N 0.9620(3) 0.4492(2) 0.38175(19) 0.0340(9) Uani 1 1 d . . . . .
C1 C 0.3364(3) 0.2328(2) 0.4541(2) 0.0301(9) Uani 1 1 d . . . . .
C2 C 0.2866(4) 0.2105(3) 0.5221(2) 0.0325(10) Uani 1 1 d . . . . .
H2 H 0.246364 0.175990 0.527898 0.039 Uiso 1 1 calc R U . . .
C3 C 0.2953(3) 0.2385(2) 0.5813(2) 0.0313(10) Uani 1 1 d . . . . .
H3 H 0.259749 0.223691 0.627182 0.038 Uiso 1 1 calc R U . . .
C4 C 0.3549(3) 0.2877(2) 0.5749(2) 0.0293(9) Uani 1 1 d . . . . .
C5 C 0.4041(3) 0.3110(2) 0.5066(2) 0.0279(9) Uani 1 1 d . . . . .
H5 H 0.443724 0.345905 0.500957 0.033 Uiso 1 1 calc R U . . .
C6 C 0.3951(3) 0.2833(3) 0.4470(2) 0.0308(10) Uani 1 1 d . . . . .
H6 H 0.429428 0.299048 0.400884 0.037 Uiso 1 1 calc R U . . .
C7 C 0.3216(4) 0.1233(3) 0.4045(2) 0.0315(10) Uani 1 1 d . . . . .
C8 C 0.2300(4) 0.1145(3) 0.3966(3) 0.0381(11) Uani 1 1 d . . . . .
H8 H 0.171254 0.161050 0.387448 0.046 Uiso 1 1 calc R U . . .
C9 C 0.2224(4) 0.0389(3) 0.4019(2) 0.0341(10) Uani 1 1 d . . . . .
H9 H 0.158850 0.033540 0.396371 0.041 Uiso 1 1 calc R U . . .
C10 C 0.3080(3) -0.0292(2) 0.4155(2) 0.0282(9) Uani 1 1 d . . . . .
C11 C 0.3982(4) -0.0205(3) 0.4274(2) 0.0339(10) Uani 1 1 d . . . . .
H11 H 0.455500 -0.066893 0.439861 0.041 Uiso 1 1 calc R U . . .
C12 C 0.4050(4) 0.0557(3) 0.4213(2) 0.0361(10) Uani 1 1 d . . . . .
H12 H 0.467436 0.061369 0.428678 0.043 Uiso 1 1 calc R U . . .
C13 C 0.2575(3) -0.1225(3) 0.3771(2) 0.0285(9) Uani 1 1 d . . . . .
H13 H 0.212447 -0.078400 0.349151 0.034 Uiso 1 1 calc R U . . .
C14 C 0.2656(3) -0.2037(2) 0.3736(2) 0.0272(9) Uani 1 1 d . . . . .
C15 C 0.2191(4) -0.2272(3) 0.3306(3) 0.0363(11) Uani 1 1 d . . . . .
H15 H 0.170949 -0.190786 0.299815 0.044 Uiso 1 1 calc R U . . .
C16 C 0.2509(4) -0.3134(3) 0.3368(3) 0.0419(12) Uani 1 1 d . . . . .
C17 C 0.3212(3) -0.3528(3) 0.3870(3) 0.0352(10) Uani 1 1 d . . . . .
C18 C 0.3627(4) -0.4362(3) 0.4009(3) 0.0489(13) Uani 1 1 d . . . . .
H18 H 0.409266 -0.462104 0.435616 0.059 Uiso 1 1 calc R U . . .
C19 C 0.3352(5) -0.4804(3) 0.3637(4) 0.071(2) Uani 1 1 d . . . . .
H19 H 0.362479 -0.537588 0.373019 0.085 Uiso 1 1 calc R U . . .
C20 C 0.2676(5) -0.4427(4) 0.3121(5) 0.089(3) Uani 1 1 d . . . . .
H20 H 0.250833 -0.474591 0.286133 0.107 Uiso 1 1 calc R U . . .
C21 C 0.2248(5) -0.3598(4) 0.2983(4) 0.075(2) Uani 1 1 d . . . . .
H21 H 0.178388 -0.334515 0.263395 0.090 Uiso 1 1 calc R U . . .
S2 S 0.2926(3) 0.48051(15) -0.03749(13) 0.0493(7) Uani 0.723(4) 1 d D U P A 1
N2 N 0.2965(7) 0.3784(5) 0.1138(5) 0.043(3) Uani 0.723(4) 1 d D U P A 1
C22 C 0.3266(12) 0.2486(9) 0.3245(6) 0.028(4) Uani 0.723(4) 1 d D U P A 1
C23 C 0.265(3) 0.3297(9) 0.3147(7) 0.029(3) Uani 0.723(4) 1 d D U P A 1
H23 H 0.229036 0.354785 0.355435 0.035 Uiso 0.723(4) 1 calc R U P A 1
C24 C 0.2567(13) 0.3735(8) 0.2462(6) 0.029(3) Uani 0.723(4) 1 d D U P A 1
H24 H 0.217466 0.429350 0.240296 0.035 Uiso 0.723(4) 1 calc R U P A 1
C25 C 0.3045(7) 0.3374(6) 0.1858(5) 0.033(3) Uani 0.723(4) 1 d D U P A 1
C26 C 0.3682(8) 0.2576(5) 0.1958(5) 0.048(3) Uani 0.723(4) 1 d D U P A 1
H26 H 0.406818 0.233447 0.155038 0.058 Uiso 0.723(4) 1 calc R U P A 1
C27 C 0.3764(7) 0.2129(6) 0.2636(5) 0.040(3) Uani 0.723(4) 1 d D U P A 1
H27 H 0.416413 0.157233 0.269121 0.048 Uiso 0.723(4) 1 calc R U P A 1
C28 C 0.2052(8) 0.4242(5) 0.0999(4) 0.049(2) Uani 0.723(4) 1 d D U P A 1
H28 H 0.147336 0.425008 0.136400 0.059 Uiso 0.723(4) 1 calc R U P A 1
C29 C 0.1877(7) 0.4746(4) 0.0304(3) 0.050(2) Uani 0.723(4) 1 d D . P A 1
C30 C 0.0954(7) 0.5257(4) 0.0125(3) 0.062(2) Uani 0.723(4) 1 d D . P A 1
H30 H 0.031267 0.530169 0.043192 0.074 Uiso 0.723(4) 1 calc R U P A 1
C31 C 0.1039(7) 0.5725(4) -0.0576(3) 0.057(2) Uani 0.723(4) 1 d D . P A 1
C32 C 0.2121(7) 0.5568(5) -0.0912(4) 0.035(2) Uani 0.723(4) 1 d D U P A 1
C33 C 0.2350(8) 0.5982(5) -0.1595(4) 0.046(3) Uani 0.723(4) 1 d D U P A 1
H33 H 0.304735 0.587208 -0.182680 0.055 Uiso 0.723(4) 1 calc R U P A 1
C34 C 0.1538(13) 0.6560(7) -0.1929(6) 0.069(6) Uani 0.723(4) 1 d D U P A 1
H34 H 0.168656 0.684386 -0.239555 0.083 Uiso 0.723(4) 1 calc R U P A 1
C35 C 0.0513(8) 0.6733(5) -0.1597(4) 0.079(3) Uani 0.723(4) 1 d D . P A 1
H35 H -0.001922 0.714476 -0.183627 0.094 Uiso 0.723(4) 1 calc R U P A 1
C36 C 0.0252(7) 0.6327(5) -0.0940(4) 0.072(3) Uani 0.723(4) 1 d D . P A 1
H36 H -0.045587 0.644858 -0.072683 0.086 Uiso 0.723(4) 1 calc R U P A 1
S2B S 0.2452(5) 0.4740(4) -0.0334(3) 0.0320(13) Uani 0.277(4) 1 d D U P A 2
N2B N 0.2542(16) 0.3880(12) 0.1205(12) 0.029(4) Uani 0.277(4) 1 d D U P A 2
C22B C 0.300(4) 0.253(2) 0.3278(14) 0.020(6) Uani 0.277(4) 1 d D U P A 2
C23B C 0.256(8) 0.337(3) 0.3192(18) 0.030(5) Uani 0.277(4) 1 d D U P A 2
H23B H 0.243684 0.364465 0.358912 0.036 Uiso 0.277(4) 1 calc R U P A 2
C24B C 0.232(4) 0.380(2) 0.2525(16) 0.026(6) Uani 0.277(4) 1 d D U P A 2
H24B H 0.189970 0.435392 0.248546 0.031 Uiso 0.277(4) 1 calc R U P A 2
C25B C 0.267(2) 0.3442(13) 0.1914(12) 0.026(5) Uani 0.277(4) 1 d D U P A 2
C26B C 0.322(2) 0.2618(13) 0.1986(13) 0.044(6) Uani 0.277(4) 1 d D U P A 2
H26B H 0.349783 0.236608 0.156957 0.053 Uiso 0.277(4) 1 calc R U P A 2
C27B C 0.335(2) 0.2171(16) 0.2661(14) 0.044(6) Uani 0.277(4) 1 d D U P A 2
H27B H 0.369083 0.160461 0.270809 0.053 Uiso 0.277(4) 1 calc R U P A 2
C28B C 0.2037(18) 0.4639(11) 0.1130(8) 0.054(4) Uani 0.277(4) 1 d D U P A 2
H28B H 0.172330 0.487336 0.155268 0.065 Uiso 0.277(4) 1 calc R U P A 2
C29B C 0.1919(16) 0.5155(9) 0.0440(6) 0.047(5) Uani 0.277(4) 1 d D . P A 2
C30B C 0.1477(16) 0.5961(9) 0.0292(8) 0.062(6) Uani 0.277(4) 1 d D . P A 2
H30B H 0.118010 0.629232 0.065537 0.074 Uiso 0.277(4) 1 calc R U P A 2
C31B C 0.1496(16) 0.6274(9) -0.0468(8) 0.061(6) Uani 0.277(4) 1 d D . P A 2
C32B C 0.180(3) 0.5615(11) -0.0874(9) 0.047(6) Uani 0.277(4) 1 d D U P A 2
C33B C 0.209(2) 0.5827(12) -0.1619(10) 0.039(5) Uani 0.277(4) 1 d D U P A 2
H33B H 0.252273 0.542363 -0.189746 0.047 Uiso 0.277(4) 1 calc R U P A 2
C34B C 0.174(4) 0.6623(15) -0.1942(12) 0.048(5) Uani 0.277(4) 1 d D U P A 2
H34B H 0.185517 0.674929 -0.245315 0.057 Uiso 0.277(4) 1 calc R U P A 2
C35B C 0.1237(19) 0.7246(12) -0.1545(9) 0.073(7) Uani 0.277(4) 1 d D . P A 2
H35B H 0.099386 0.778629 -0.178567 0.088 Uiso 0.277(4) 1 calc R U P A 2
C36B C 0.109(2) 0.7080(10) -0.0806(9) 0.078(8) Uani 0.277(4) 1 d D . P A 2
H36B H 0.071506 0.749678 -0.052839 0.093 Uiso 0.277(4) 1 calc R U P A 2
C37 C 0.3693(3) 0.3848(2) 0.6437(2) 0.0291(9) Uani 1 1 d . . . . .
C38 C 0.4098(4) 0.3945(3) 0.7005(2) 0.0328(10) Uani 1 1 d . . . . .
H38 H 0.438556 0.348733 0.734753 0.039 Uiso 1 1 calc R U . . .
C39 C 0.4090(4) 0.4686(3) 0.7078(2) 0.0327(10) Uani 1 1 d . . . . .
H39 H 0.435813 0.473479 0.747778 0.039 Uiso 1 1 calc R U . . .
C40 C 0.3695(3) 0.5374(2) 0.6578(2) 0.0287(9) Uani 1 1 d . . . . .
C41 C 0.3294(3) 0.5280(2) 0.6008(2) 0.0289(9) Uani 1 1 d . . . . .
H41 H 0.302034 0.573713 0.566058 0.035 Uiso 1 1 calc R U . . .
C42 C 0.3284(3) 0.4536(2) 0.5936(2) 0.0271(9) Uani 1 1 d . . . . .
H42 H 0.299893 0.448891 0.554446 0.032 Uiso 1 1 calc R U . . .
C43 C 0.3468(3) 0.6761(3) 0.6270(2) 0.0316(10) Uani 1 1 d . . . . .
H43 H 0.327990 0.676273 0.582113 0.038 Uiso 1 1 calc R U . . .
C44 C 0.3470(3) 0.7506(3) 0.6446(2) 0.0320(10) Uani 1 1 d . . . . .
C45 C 0.3268(3) 0.8240(3) 0.6041(2) 0.0303(9) Uani 1 1 d . . . . .
H45 H 0.309304 0.835537 0.556600 0.036 Uiso 1 1 calc R U . . .
C46 C 0.3345(3) 0.8834(3) 0.6399(2) 0.0319(10) Uani 1 1 d . . . . .
C47 C 0.3618(4) 0.8500(3) 0.7084(3) 0.0456(13) Uani 1 1 d . . . . .
C48 C 0.3719(6) 0.8974(4) 0.7534(3) 0.0691(19) Uani 1 1 d . . . . .
H48 H 0.391674 0.874058 0.799975 0.083 Uiso 1 1 calc R U . . .
C49 C 0.3529(5) 0.9780(3) 0.7289(3) 0.0595(16) Uani 1 1 d . . . . .
H49 H 0.357881 1.011089 0.759386 0.071 Uiso 1 1 calc R U . . .
C50 C 0.3269(4) 1.0116(3) 0.6616(3) 0.0458(13) Uani 1 1 d . . . . .
H50 H 0.315988 1.067537 0.645352 0.055 Uiso 1 1 calc R U . . .
C51 C 0.3163(4) 0.9660(3) 0.6168(3) 0.0384(11) Uani 1 1 d . . . . .
H51 H 0.296759 0.990483 0.570267 0.046 Uiso 1 1 calc R U . . .
C52 C 0.3875(4) 0.2439(2) 0.6991(2) 0.0296(10) Uani 1 1 d . . . . .
C53 C 0.4699(3) 0.1747(2) 0.6900(2) 0.0287(9) Uani 1 1 d . . . . .
H53 H 0.515553 0.171950 0.645685 0.034 Uiso 1 1 calc R U . . .
C54 C 0.4867(3) 0.1092(2) 0.7448(2) 0.0311(10) Uani 1 1 d . . . . .
H54 H 0.543447 0.061446 0.737893 0.037 Uiso 1 1 calc R U . . .
C55 C 0.4208(4) 0.1126(2) 0.8104(2) 0.0315(10) Uani 1 1 d . . . . .
C56 C 0.3379(4) 0.1828(3) 0.8186(3) 0.0506(14) Uani 1 1 d . . . . .
H56 H 0.291819 0.186099 0.862747 0.061 Uiso 1 1 calc R U . . .
C57 C 0.3215(4) 0.2480(3) 0.7633(3) 0.0488(14) Uani 1 1 d . . . . .
H57 H 0.264494 0.295769 0.769595 0.059 Uiso 1 1 calc R U . . .
S4 S 0.49812(12) -0.12383(7) 0.94531(6) 0.0461(3) Uani 1 1 d D . . . .
N4 N 0.4409(3) 0.0403(2) 0.86142(19) 0.0344(9) Uani 1 1 d D . . . .
C58 C 0.3984(4) 0.0390(3) 0.9265(2) 0.0322(10) Uani 1 1 d D . . . .
H58 H 0.354917 0.087839 0.942976 0.039 Uiso 1 1 calc R U . . .
C59 C 0.4160(3) -0.0366(2) 0.9756(2) 0.0317(10) Uani 1 1 d D . . . .
C60 C 0.3742(4) -0.0491(3) 1.0455(2) 0.0418(12) Uani 1 1 d D . . . .
H60 H 0.328094 -0.007164 1.070607 0.050 Uiso 1 1 calc R U . . .
C61 C 0.4069(4) -0.1327(3) 1.0779(2) 0.0384(11) Uani 1 1 d D . . . .
C62 C 0.4759(4) -0.1807(3) 1.0295(2) 0.0402(12) Uani 1 1 d D . . . .
C63 C 0.5178(5) -0.2645(3) 1.0491(3) 0.0567(15) Uani 1 1 d D . . . .
H63 H 0.565234 -0.296826 1.015722 0.068 Uiso 1 1 calc R U . . .
C64 C 0.4886(5) -0.2983(3) 1.1174(3) 0.0593(16) Uani 1 1 d D . . . .
H64 H 0.516037 -0.355045 1.131516 0.071 Uiso 1 1 calc R U . . .
C65 C 0.4199(4) -0.2518(3) 1.1665(3) 0.0619(17) Uani 1 1 d D . . . .
H65 H 0.400456 -0.277006 1.213652 0.074 Uiso 1 1 calc R U . . .
C66 C 0.3796(4) -0.1698(3) 1.1478(3) 0.0567(15) Uani 1 1 d D . . . .
H66 H 0.333273 -0.138227 1.182126 0.068 Uiso 1 1 calc R U . . .
C67 C 0.9809(3) 0.4742(3) 0.4419(2) 0.0330(10) Uani 1 1 d . . . . .
C68 C 1.0548(3) 0.4226(3) 0.4852(2) 0.0319(10) Uani 1 1 d . . . . .
H68 H 1.092639 0.369628 0.475321 0.038 Uiso 1 1 calc R U . . .
C69 C 1.0736(3) 0.4478(3) 0.5427(2) 0.0332(10) Uani 1 1 d . . . . .
H69 H 1.123997 0.411780 0.572044 0.040 Uiso 1 1 calc R U . . .
S5 S 0.96025(10) -0.04139(7) 0.41303(7) 0.0398(3) Uani 1 1 d D . . . .
N7 N 0.9472(3) 0.1360(2) 0.4009(2) 0.0344(9) Uani 1 1 d D . . . .
C70 C 0.9588(3) 0.3701(2) 0.3877(2) 0.0308(10) Uani 1 1 d D . . . .
C71 C 0.9108(3) 0.3326(3) 0.4498(2) 0.0328(10) Uani 1 1 d D . . . .
H71 H 0.879451 0.360311 0.489704 0.039 Uiso 1 1 calc R U . . .
C72 C 0.9087(3) 0.2563(3) 0.4535(2) 0.0335(10) Uani 1 1 d D . . . .
H72 H 0.877803 0.231056 0.496633 0.040 Uiso 1 1 calc R U . . .
C73 C 0.9509(3) 0.2153(2) 0.3955(2) 0.0311(10) Uani 1 1 d D . . . .
C74 C 1.0006(3) 0.2518(2) 0.3340(2) 0.0319(10) Uani 1 1 d D . . . .
H74 H 1.031738 0.223836 0.294204 0.038 Uiso 1 1 calc R U . . .
C75 C 1.0052(3) 0.3276(2) 0.3303(2) 0.0299(9) Uani 1 1 d D . . . .
H75 H 1.040135 0.351343 0.288298 0.036 Uiso 1 1 calc R U . . .
C76 C 0.9322(3) 0.1173(3) 0.3443(2) 0.0345(10) Uani 1 1 d D . . . .
H76 H 0.918055 0.157972 0.303067 0.041 Uiso 1 1 calc R U . . .
C77 C 0.9358(3) 0.0374(3) 0.3404(2) 0.0345(10) Uani 1 1 d D . . . .
C78 C 0.9222(4) 0.0147(3) 0.2819(2) 0.0376(11) Uani 1 1 d D . . . .
H78 H 0.908264 0.050522 0.237842 0.045 Uiso 1 1 calc R U . . .
C79 C 0.9307(4) -0.0689(3) 0.2924(3) 0.0387(11) Uani 1 1 d D . . . .
C80 C 0.9508(3) -0.1068(3) 0.3634(3) 0.0387(11) Uani 1 1 d D . . . .
C81 C 0.9600(4) -0.1888(3) 0.3853(3) 0.0489(13) Uani 1 1 d D . . . .
H81 H 0.973460 -0.215160 0.432724 0.059 Uiso 1 1 calc R U . . .
C82 C 0.9492(4) -0.2303(3) 0.3363(3) 0.0529(14) Uani 1 1 d D . . . .
H82 H 0.955396 -0.285656 0.350570 0.063 Uiso 1 1 calc R U . . .
C83 C 0.9294(4) -0.1930(3) 0.2666(3) 0.0561(15) Uani 1 1 d D . . . .
H83 H 0.922089 -0.222989 0.234142 0.067 Uiso 1 1 calc R U . . .
C84 C 0.9203(4) -0.1135(3) 0.2447(3) 0.0526(14) Uani 1 1 d D . . . .
H84 H 0.906979 -0.088339 0.196941 0.063 Uiso 1 1 calc R U . . .
C85 C 0.9524(3) 0.5020(2) 0.3148(2) 0.0311(10) Uani 1 1 d . . . . .
C86 C 0.8848(3) 0.5027(3) 0.2697(2) 0.0327(10) Uani 1 1 d . . . . .
H86 H 0.845720 0.466591 0.283568 0.039 Uiso 1 1 calc R U . . .
C87 C 0.8741(4) 0.5552(3) 0.2053(2) 0.0354(10) Uani 1 1 d . . . . .
H87 H 0.828769 0.554260 0.174773 0.042 Uiso 1 1 calc R U . . .
C88 C 0.9296(4) 0.6099(3) 0.1844(3) 0.0406(12) Uani 1 1 d . . . . .
C89 C 0.9991(4) 0.6069(3) 0.2287(3) 0.0388(11) Uani 1 1 d . . . . .
H89 H 1.039211 0.642167 0.214376 0.047 Uiso 1 1 calc R U . . .
C90 C 1.0112(4) 0.5541(3) 0.2927(3) 0.0372(11) Uani 1 1 d . . . . .
H90 H 1.059522 0.553101 0.321861 0.045 Uiso 1 1 calc R U . . .
S6 S 0.91389(19) 0.81589(15) 0.01324(14) 0.0785(9) Uani 0.822(6) 1 d D U P B 1
N8 N 0.9214(4) 0.6712(3) 0.1241(3) 0.0397(13) Uani 0.822(6) 1 d D U P B 1
C91 C 0.8585(5) 0.6838(3) 0.0797(3) 0.0399(15) Uani 0.822(6) 1 d D U P B 1
H91 H 0.817731 0.649520 0.085908 0.048 Uiso 0.822(6) 1 calc R U P B 1
C92 C 0.8486(5) 0.7497(3) 0.0201(3) 0.0401(15) Uani 0.822(6) 1 d D U P B 1
C93 C 0.7935(12) 0.7662(8) -0.0353(5) 0.067(3) Uani 0.822(6) 1 d D U P B 1
H93 H 0.752415 0.735236 -0.039152 0.080 Uiso 0.822(6) 1 calc R U P B 1
C94 C 0.8030(6) 0.8355(4) -0.0882(3) 0.0493(18) Uani 0.822(6) 1 d D U P B 1
C95 C 0.8727(5) 0.8657(4) -0.0718(4) 0.0507(19) Uani 0.822(6) 1 d D U P B 1
C96 C 0.8976(6) 0.9308(5) -0.1170(4) 0.073(2) Uani 0.822(6) 1 d D U P B 1
H96 H 0.944461 0.952041 -0.104836 0.088 Uiso 0.822(6) 1 calc R U P B 1
C97 C 0.8529(7) 0.9635(6) -0.1794(4) 0.068(3) Uani 0.822(6) 1 d D U P B 1
H97 H 0.870020 1.007200 -0.210816 0.082 Uiso 0.822(6) 1 calc R U P B 1
C98 C 0.7839(7) 0.9338(5) -0.1970(4) 0.066(2) Uani 0.822(6) 1 d D U P B 1
H98 H 0.754511 0.956700 -0.240616 0.079 Uiso 0.822(6) 1 calc R U P B 1
C99 C 0.7573(7) 0.8716(5) -0.1519(3) 0.061(2) Uani 0.822(6) 1 d D U P B 1
H99 H 0.707826 0.852571 -0.163520 0.074 Uiso 0.822(6) 1 calc R U P B 1
S6B S 0.7911(15) 0.7715(12) -0.0206(9) 0.064(3) Uiso 0.178(6) 1 d D U P B 2
N8B N 0.883(2) 0.6612(16) 0.1164(16) 0.042(4) Uiso 0.178(6) 1 d D U P B 2
C91B C 0.920(2) 0.7159(16) 0.0876(13) 0.060(9) Uiso 0.178(6) 1 d D . P B 2
H91B H 0.969826 0.723237 0.110043 0.072 Uiso 0.178(6) 1 calc R U P B 2
C92B C 0.8896(18) 0.7688(14) 0.0222(11) 0.031(4) Uiso 0.178(6) 1 d D U P B 2
C93B C 0.935(3) 0.827(2) -0.0075(19) 0.068(6) Uiso 0.178(6) 1 d D U P B 2
H93B H 0.998285 0.828448 0.002040 0.082 Uiso 0.178(6) 1 calc R U P B 2
C95B C 0.867(2) 0.8859(13) -0.0565(13) 0.039(5) Uiso 0.178(6) 1 d D U P B 2
C94B C 0.833(3) 0.8403(16) -0.0906(11) 0.046(5) Uiso 0.178(6) 1 d D U P B 2
C99B C 0.815(2) 0.8624(15) -0.1619(11) 0.047(5) Uiso 0.178(6) 1 d D U P B 2
H99B H 0.793944 0.830757 -0.185286 0.057 Uiso 0.178(6) 1 calc R U P B 2
C98B C 0.831(3) 0.9337(16) -0.1959(14) 0.052(6) Uiso 0.178(6) 1 d D U P B 2
H98B H 0.824795 0.949625 -0.245860 0.062 Uiso 0.178(6) 1 calc R U P B 2
C97B C 0.855(3) 0.9839(17) -0.1617(15) 0.050(5) Uiso 0.178(6) 1 d D U P B 2
H97B H 0.853482 1.036342 -0.185924 0.060 Uiso 0.178(6) 1 calc R U P B 2
C96B C 0.880(3) 0.9582(14) -0.0931(14) 0.059(6) Uiso 0.178(6) 1 d D U P B 2
H96B H 0.906246 0.988513 -0.071370 0.071 Uiso 0.178(6) 1 calc R U P B 2
C100 C 0.7918(10) 0.1198(5) 0.0470(8) 0.102(5) Uani 0.598(5) 1 d D . P C 1
H10A H 0.718203 0.121807 0.057365 0.122 Uiso 0.598(5) 1 calc R U P C 1
H10B H 0.803356 0.148104 -0.002882 0.122 Uiso 0.598(5) 1 calc R U P C 1
Cl1 Cl 0.8138(3) 0.1709(2) 0.10666(17) 0.0873(12) Uani 0.598(5) 1 d D . P C 1
Cl2 Cl 0.8704(3) 0.0207(3) 0.0521(2) 0.1121(16) Uani 0.598(5) 1 d D . P C 1
Cl1B Cl 0.5864(8) 0.3821(6) 0.0299(6) 0.169(5) Uiso 0.376(7) 1 d D . P D 2
Cl2B Cl 0.4676(16) 0.4952(10) 0.1321(10) 0.245(7) Uiso 0.376(7) 1 d D U P D 2
C103 C 0.543(2) 0.3952(11) 0.1205(8) 0.123(9) Uiso 0.376(7) 1 d D . P D 2
H10G H 0.604734 0.378128 0.146105 0.147 Uiso 0.376(7) 1 calc R U P D 2
H10H H 0.501578 0.359346 0.143297 0.147 Uiso 0.376(7) 1 calc R U P D 2
C102 C 0.4961(7) 0.4194(5) 0.0677(4) 0.073(3) Uani 0.624(7) 1 d D . P D 3
H10C H 0.430939 0.413920 0.059583 0.088 Uiso 0.624(7) 1 calc R U P D 3
H10D H 0.520742 0.452960 0.024374 0.088 Uiso 0.624(7) 1 calc R U P D 3
Cl5 Cl 0.5901(3) 0.3245(3) 0.08163(17) 0.1115(18) Uani 0.624(7) 1 d D . P D 3
Cl6 Cl 0.4722(4) 0.4664(3) 0.1446(2) 0.0975(14) Uani 0.624(7) 1 d D U P D 3
C101 C 0.1705(8) 0.6920(4) 0.0693(6) 0.103(4) Uani 0.723(4) 1 d D U P A 4
H10E H 0.104989 0.680486 0.072742 0.123 Uiso 0.723(4) 1 calc R U P A 4
H10F H 0.196741 0.703238 0.017400 0.123 Uiso 0.723(4) 1 calc R U P A 4
Cl3 Cl 0.1403(2) 0.7833(3) 0.10788(19) 0.1260(14) Uani 0.723(4) 1 d D . P A 4
Cl4 Cl 0.2604(3) 0.6062(2) 0.1082(2) 0.1298(15) Uani 0.723(4) 1 d D . P A 4


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
S1 C17 1.729(5) . ?
S1 C14 1.735(4) . ?
S3 C44 1.733(4) . ?
S3 C47 1.739(5) . ?
N1 C13 1.279(5) . ?
N1 C10 1.422(5) . ?
N3 C43 1.270(5) . ?
N3 C40 1.416(5) . ?
N5 C1 1.412(5) . ?
N5 C22 1.411(12) . ?
N5 C7 1.429(5) . ?
N5 C22B 1.44(3) . ?
N6 C37 1.400(5) . ?
N6 C4 1.424(5) . ?
N6 C52 1.439(5) . ?
N9 C85 1.416(5) . ?
N9 C70 1.419(5) . ?
N9 C67 1.428(5) . ?
C1 C6 1.392(6) . ?
C1 C2 1.393(6) . ?
C2 C3 1.381(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.384(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.398(6) . ?
C5 C6 1.387(6) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.378(6) . ?
C7 C8 1.378(6) . ?
C8 C9 1.381(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.388(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.385(6) . ?
C11 C12 1.385(6) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.440(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.359(6) . ?
C15 C16 1.435(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.402(7) . ?
C16 C21 1.405(7) . ?
C17 C18 1.387(6) . ?
C18 C19 1.367(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.394(10) . ?
C19 H19 0.9500 . ?
C20 C21 1.380(8) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
S2 C32 1.716(7) . ?
S2 C29 1.763(8) . ?
N2 C28 1.285(10) . ?
N2 C25 1.420(8) . ?
C22 C27 1.393(9) . ?
C22 C23 1.395(10) . ?
C23 C24 1.379(10) . ?
C23 H23 0.9500 . ?
C24 C25 1.385(9) . ?
C24 H24 0.9500 . ?
C25 C26 1.385(9) . ?
C26 C27 1.372(9) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.448(9) . ?
C28 H28 0.9500 . ?
C29 C30 1.344(10) . ?
C30 C31 1.427(9) . ?
C30 H30 0.9500 . ?
C31 C36 1.409(9) . ?
C31 C32 1.460(11) . ?
C32 C33 1.392(9) . ?
C33 C34 1.387(13) . ?
C33 H33 0.9500 . ?
C34 C35 1.389(15) . ?
C34 H34 0.9500 . ?
C35 C36 1.360(10) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
S2B C29B 1.719(13) . ?
S2B C32B 1.734(14) . ?
N2B C28B 1.283(16) . ?
N2B C25B 1.423(14) . ?
C22B C27B 1.393(15) . ?
C22B C23B 1.398(16) . ?
C23B C24B 1.378(16) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.383(15) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.393(15) . ?
C26B C27B 1.374(15) . ?
C26B H26B 0.9500 . ?
C27B H27B 0.9500 . ?
C28B C29B 1.441(13) . ?
C28B H28B 0.9500 . ?
C29B C30B 1.347(15) . ?
C30B C31B 1.440(14) . ?
C30B H30B 0.9500 . ?
C31B C36B 1.410(14) . ?
C31B C32B 1.451(17) . ?
C32B C33B 1.407(15) . ?
C33B C34B 1.380(16) . ?
C33B H33B 0.9500 . ?
C34B C35B 1.388(18) . ?
C34B H34B 0.9500 . ?
C35B C36B 1.371(15) . ?
C35B H35B 0.9500 . ?
C36B H36B 0.9500 . ?
C37 C38 1.391(6) . ?
C37 C42 1.404(6) . ?
C38 C39 1.368(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.400(6) . ?
C39 H39 0.9500 . ?
C40 C41 1.390(6) . ?
C41 C42 1.381(6) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.453(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.340(6) . ?
C45 C46 1.436(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.387(6) . ?
C46 C51 1.399(6) . ?
C47 C48 1.396(7) . ?
C48 C49 1.367(8) . ?
C48 H48 0.9500 . ?
C49 C50 1.360(8) . ?
C49 H49 0.9500 . ?
C50 C51 1.373(7) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 C53 1.374(6) . ?
C52 C57 1.376(6) . ?
C53 C54 1.380(6) . ?
C53 H53 0.9500 . ?
C54 C55 1.396(6) . ?
C54 H54 0.9500 . ?
C55 C56 1.386(6) . ?
C55 N4 1.420(5) . ?
C56 C57 1.382(6) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
S4 C59 1.721(4) . ?
S4 C62 1.743(4) . ?
N4 C58 1.266(5) . ?
C58 C59 1.445(6) . ?
C58 H58 0.9500 . ?
C59 C60 1.351(6) . ?
C60 C61 1.438(6) . ?
C60 H60 0.9500 . ?
C61 C62 1.389(7) . ?
C61 C66 1.402(6) . ?
C62 C63 1.401(6) . ?
C63 C64 1.362(7) . ?
C63 H63 0.9500 . ?
C64 C65 1.383(8) . ?
C64 H64 0.9500 . ?
C65 C66 1.369(7) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C68 1.390(6) . ?
C67 C69 1.402(6) 2_766 ?
C68 C69 1.382(6) . ?
C68 H68 0.9500 . ?
C69 H69 0.9500 . ?
S5 C80 1.723(5) . ?
S5 C77 1.743(4) . ?
N7 C76 1.281(6) . ?
N7 C73 1.427(5) . ?
C70 C75 1.394(6) . ?
C70 C71 1.400(6) . ?
C71 C72 1.369(6) . ?
C71 H71 0.9500 . ?
C72 C73 1.385(6) . ?
C72 H72 0.9500 . ?
C73 C74 1.395(6) . ?
C74 C75 1.374(6) . ?
C74 H74 0.9500 . ?
C75 H75 0.9500 . ?
C76 C77 1.439(6) . ?
C76 H76 0.9500 . ?
C77 C78 1.344(6) . ?
C78 C79 1.437(6) . ?
C78 H78 0.9500 . ?
C79 C84 1.402(7) . ?
C79 C80 1.417(6) . ?
C80 C81 1.407(6) . ?
C81 C82 1.383(7) . ?
C81 H81 0.9500 . ?
C82 C83 1.389(8) . ?
C82 H82 0.9500 . ?
C83 C84 1.366(7) . ?
C83 H83 0.9500 . ?
C84 H84 0.9500 . ?
C85 C86 1.395(6) . ?
C85 C90 1.399(6) . ?
C86 C87 1.377(6) . ?
C86 H86 0.9500 . ?
C87 C88 1.402(7) . ?
C87 H87 0.9500 . ?
C88 C89 1.390(7) . ?
C88 N8 1.402(6) . ?
C88 N8B 1.53(3) . ?
C89 C90 1.374(6) . ?
C89 H89 0.9500 . ?
C90 H90 0.9500 . ?
S6 C92 1.705(6) . ?
S6 C95 1.777(6) . ?
N8 C91 1.270(7) . ?
C91 C92 1.442(8) . ?
C91 H91 0.9500 . ?
C92 C93 1.355(11) . ?
C93 C94 1.451(11) . ?
C93 H93 0.9500 . ?
C94 C95 1.380(9) . ?
C94 C99 1.409(8) . ?
C95 C96 1.400(9) . ?
C96 C97 1.376(10) . ?
C96 H96 0.9500 . ?
C97 C98 1.377(11) . ?
C97 H97 0.9500 . ?
C98 C99 1.369(9) . ?
C98 H98 0.9500 . ?
C99 H99 0.9500 . ?
S6B C92B 1.715(15) . ?
S6B C94B 1.772(15) . ?
N8B C91B 1.238(16) . ?
C91B C92B 1.434(15) . ?
C91B H91B 0.9500 . ?
C92B C93B 1.365(17) . ?
C93B C95B 1.449(17) . ?
C93B H93B 0.9500 . ?
C95B C96B 1.392(16) . ?
C95B C94B 1.395(16) . ?
C94B C99B 1.385(16) . ?
C99B C98B 1.374(17) . ?
C99B H99B 0.9500 . ?
C98B C97B 1.387(17) . ?
C98B H98B 0.9500 . ?
C97B C96B 1.369(17) . ?
C97B H97B 0.9500 . ?
C96B H96B 0.9500 . ?
C100 Cl2 1.719(7) . ?
C100 Cl1 1.748(7) . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
Cl1B C103 1.759(8) . ?
Cl2B C103 1.768(8) . ?
C103 H10G 0.9900 . ?
C103 H10H 0.9900 . ?
C102 Cl5 1.744(7) . ?
C102 Cl6 1.777(7) . ?
C102 H10C 0.9900 . ?
C102 H10D 0.9900 . ?
C101 Cl4 1.730(7) . ?
C101 Cl3 1.828(7) . ?
C101 H10E 0.9900 . ?
C101 H10F 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C17 S1 C14 91.5(2) . . ?
C44 S3 C47 90.5(2) . . ?
C13 N1 C10 119.6(4) . . ?
C43 N3 C40 122.2(4) . . ?
C1 N5 C22 121.7(8) . . ?
C1 N5 C7 119.6(3) . . ?
C22 N5 C7 118.7(8) . . ?
C1 N5 C22B 122.5(16) . . ?
C7 N5 C22B 115.5(18) . . ?
C37 N6 C4 124.0(3) . . ?
C37 N6 C52 120.5(3) . . ?
C4 N6 C52 115.4(3) . . ?
C85 N9 C70 119.8(3) . . ?
C85 N9 C67 120.0(3) . . ?
C70 N9 C67 120.1(3) . . ?
C6 C1 C2 118.8(4) . . ?
C6 C1 N5 121.1(4) . . ?
C2 C1 N5 120.1(4) . . ?
C3 C2 C1 120.3(4) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 121.2(4) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C3 C4 C5 118.7(4) . . ?
C3 C4 N6 118.3(4) . . ?
C5 C4 N6 122.9(4) . . ?
C6 C5 C4 120.3(4) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C1 120.7(4) . . ?
C5 C6 H6 119.7 . . ?
C1 C6 H6 119.7 . . ?
C12 C7 C8 119.4(4) . . ?
C12 C7 N5 120.7(4) . . ?
C8 C7 N5 119.9(4) . . ?
C7 C8 C9 120.9(4) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C8 C9 C10 119.7(4) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C11 C10 C9 119.4(4) . . ?
C11 C10 N1 116.5(4) . . ?
C9 C10 N1 124.1(4) . . ?
C10 C11 C12 120.2(4) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C7 C12 C11 120.3(4) . . ?
C7 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
N1 C13 C14 120.6(4) . . ?
N1 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C15 C14 C13 127.2(4) . . ?
C15 C14 S1 112.8(3) . . ?
C13 C14 S1 119.9(3) . . ?
C14 C15 C16 112.4(4) . . ?
C14 C15 H15 123.8 . . ?
C16 C15 H15 123.8 . . ?
C17 C16 C21 118.9(5) . . ?
C17 C16 C15 112.0(4) . . ?
C21 C16 C15 129.0(5) . . ?
C18 C17 C16 121.6(5) . . ?
C18 C17 S1 127.0(4) . . ?
C16 C17 S1 111.3(3) . . ?
C19 C18 C17 118.7(5) . . ?
C19 C18 H18 120.7 . . ?
C17 C18 H18 120.7 . . ?
C18 C19 C20 120.9(5) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C21 C20 C19 121.0(6) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C20 C21 C16 118.8(6) . . ?
C20 C21 H21 120.6 . . ?
C16 C21 H21 120.6 . . ?
C32 S2 C29 91.9(4) . . ?
C28 N2 C25 116.7(8) . . ?
C27 C22 C23 118.5(8) . . ?
C27 C22 N5 120.8(10) . . ?
C23 C22 N5 120.5(10) . . ?
C24 C23 C22 120.4(11) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 120.9(9) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
C24 C25 C26 118.4(7) . . ?
C24 C25 N2 123.8(8) . . ?
C26 C25 N2 117.7(7) . . ?
C27 C26 C25 121.2(8) . . ?
C27 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C26 C27 C22 120.4(8) . . ?
C26 C27 H27 119.8 . . ?
C22 C27 H27 119.8 . . ?
N2 C28 C29 122.2(8) . . ?
N2 C28 H28 118.9 . . ?
C29 C28 H28 118.9 . . ?
C30 C29 C28 125.7(8) . . ?
C30 C29 S2 113.0(5) . . ?
C28 C29 S2 121.0(7) . . ?
C29 C30 C31 112.9(7) . . ?
C29 C30 H30 123.6 . . ?
C31 C30 H30 123.6 . . ?
C36 C31 C30 129.1(8) . . ?
C36 C31 C32 118.7(6) . . ?
C30 C31 C32 112.0(7) . . ?
C33 C32 C31 119.8(7) . . ?
C33 C32 S2 130.1(7) . . ?
C31 C32 S2 110.0(5) . . ?
C34 C33 C32 118.6(9) . . ?
C34 C33 H33 120.7 . . ?
C32 C33 H33 120.7 . . ?
C33 C34 C35 121.6(9) . . ?
C33 C34 H34 119.2 . . ?
C35 C34 H34 119.2 . . ?
C36 C35 C34 121.7(8) . . ?
C36 C35 H35 119.2 . . ?
C34 C35 H35 119.2 . . ?
C35 C36 C31 119.5(8) . . ?
C35 C36 H36 120.3 . . ?
C31 C36 H36 120.3 . . ?
C29B S2B C32B 92.3(8) . . ?
C28B N2B C25B 118.7(18) . . ?
C27B C22B C23B 118.2(18) . . ?
C27B C22B N5 116(2) . . ?
C23B C22B N5 125(2) . . ?
C24B C23B C22B 119(2) . . ?
C24B C23B H23B 120.3 . . ?
C22B C23B H23B 120.3 . . ?
C23B C24B C25B 121.0(19) . . ?
C23B C24B H24B 119.5 . . ?
C25B C24B H24B 119.5 . . ?
C24B C25B C26B 118.9(15) . . ?
C24B C25B N2B 123.0(18) . . ?
C26B C25B N2B 118.0(17) . . ?
C27B C26B C25B 119.8(16) . . ?
C27B C26B H26B 120.1 . . ?
C25B C26B H26B 120.1 . . ?
C26B C27B C22B 121.3(18) . . ?
C26B C27B H27B 119.4 . . ?
C22B C27B H27B 119.4 . . ?
N2B C28B C29B 123.7(17) . . ?
N2B C28B H28B 118.2 . . ?
C29B C28B H28B 118.2 . . ?
C30B C29B C28B 129.1(14) . . ?
C30B C29B S2B 111.7(10) . . ?
C28B C29B S2B 119.0(12) . . ?
C29B C30B C31B 113.7(12) . . ?
C29B C30B H30B 123.1 . . ?
C31B C30B H30B 123.1 . . ?
C36B C31B C30B 128.4(14) . . ?
C36B C31B C32B 120.5(13) . . ?
C30B C31B C32B 109.8(12) . . ?
C33B C32B C31B 114.4(16) . . ?
C33B C32B S2B 125.4(17) . . ?
C31B C32B S2B 107.8(11) . . ?
C34B C33B C32B 119.6(17) . . ?
C34B C33B H33B 120.2 . . ?
C32B C33B H33B 120.2 . . ?
C33B C34B C35B 122.3(18) . . ?
C33B C34B H34B 118.9 . . ?
C35B C34B H34B 118.9 . . ?
C36B C35B C34B 119.9(16) . . ?
C36B C35B H35B 120.1 . . ?
C34B C35B H35B 120.1 . . ?
C35B C36B C31B 118.4(15) . . ?
C35B C36B H36B 120.8 . . ?
C31B C36B H36B 120.8 . . ?
C38 C37 N6 120.1(4) . . ?
C38 C37 C42 117.8(4) . . ?
N6 C37 C42 122.1(4) . . ?
C39 C38 C37 121.3(4) . . ?
C39 C38 H38 119.3 . . ?
C37 C38 H38 119.3 . . ?
C38 C39 C40 121.3(4) . . ?
C38 C39 H39 119.3 . . ?
C40 C39 H39 119.3 . . ?
C41 C40 C39 117.5(4) . . ?
C41 C40 N3 126.2(4) . . ?
C39 C40 N3 116.2(4) . . ?
C42 C41 C40 121.4(4) . . ?
C42 C41 H41 119.3 . . ?
C40 C41 H41 119.3 . . ?
C41 C42 C37 120.5(4) . . ?
C41 C42 H42 119.7 . . ?
C37 C42 H42 119.7 . . ?
N3 C43 C44 120.2(4) . . ?
N3 C43 H43 119.9 . . ?
C44 C43 H43 119.9 . . ?
C45 C44 C43 128.8(4) . . ?
C45 C44 S3 113.2(3) . . ?
C43 C44 S3 117.9(3) . . ?
C44 C45 C46 112.9(4) . . ?
C44 C45 H45 123.5 . . ?
C46 C45 H45 123.5 . . ?
C47 C46 C51 118.5(4) . . ?
C47 C46 C45 111.4(4) . . ?
C51 C46 C45 130.1(4) . . ?
C46 C47 C48 121.0(5) . . ?
C46 C47 S3 111.9(3) . . ?
C48 C47 S3 127.0(4) . . ?
C49 C48 C47 118.6(5) . . ?
C49 C48 H48 120.7 . . ?
C47 C48 H48 120.7 . . ?
C50 C49 C48 121.1(5) . . ?
C50 C49 H49 119.4 . . ?
C48 C49 H49 119.4 . . ?
C49 C50 C51 121.0(5) . . ?
C49 C50 H50 119.5 . . ?
C51 C50 H50 119.5 . . ?
C50 C51 C46 119.7(5) . . ?
C50 C51 H51 120.2 . . ?
C46 C51 H51 120.2 . . ?
C53 C52 C57 119.8(4) . . ?
C53 C52 N6 118.7(4) . . ?
C57 C52 N6 121.3(4) . . ?
C52 C53 C54 120.3(4) . . ?
C52 C53 H53 119.8 . . ?
C54 C53 H53 119.8 . . ?
C53 C54 C55 120.5(4) . . ?
C53 C54 H54 119.8 . . ?
C55 C54 H54 119.8 . . ?
C56 C55 C54 118.5(4) . . ?
C56 C55 N4 125.4(4) . . ?
C54 C55 N4 115.9(4) . . ?
C57 C56 C55 120.6(4) . . ?
C57 C56 H56 119.7 . . ?
C55 C56 H56 119.7 . . ?
C52 C57 C56 120.3(4) . . ?
C52 C57 H57 119.9 . . ?
C56 C57 H57 119.9 . . ?
C59 S4 C62 91.0(2) . . ?
C58 N4 C55 121.7(4) . . ?
N4 C58 C59 120.0(4) . . ?
N4 C58 H58 120.0 . . ?
C59 C58 H58 120.0 . . ?
C60 C59 C58 127.7(4) . . ?
C60 C59 S4 113.1(3) . . ?
C58 C59 S4 119.2(3) . . ?
C59 C60 C61 112.9(4) . . ?
C59 C60 H60 123.6 . . ?
C61 C60 H60 123.6 . . ?
C62 C61 C66 118.5(4) . . ?
C62 C61 C60 111.4(4) . . ?
C66 C61 C60 130.0(5) . . ?
C61 C62 C63 121.5(4) . . ?
C61 C62 S4 111.6(3) . . ?
C63 C62 S4 126.9(4) . . ?
C64 C63 C62 118.2(5) . . ?
C64 C63 H63 120.9 . . ?
C62 C63 H63 120.9 . . ?
C63 C64 C65 121.4(5) . . ?
C63 C64 H64 119.3 . . ?
C65 C64 H64 119.3 . . ?
C66 C65 C64 120.7(5) . . ?
C66 C65 H65 119.7 . . ?
C64 C65 H65 119.7 . . ?
C65 C66 C61 119.7(5) . . ?
C65 C66 H66 120.1 . . ?
C61 C66 H66 120.1 . . ?
C68 C67 C69 118.8(4) . 2_766 ?
C68 C67 N9 120.9(4) . . ?
C69 C67 N9 120.3(4) 2_766 . ?
C69 C68 C67 120.5(4) . . ?
C69 C68 H68 119.8 . . ?
C67 C68 H68 119.8 . . ?
C68 C69 C67 120.8(4) . 2_766 ?
C68 C69 H69 119.6 . . ?
C67 C69 H69 119.6 2_766 . ?
C80 S5 C77 91.0(2) . . ?
C76 N7 C73 117.1(4) . . ?
C75 C70 C71 118.5(4) . . ?
C75 C70 N9 119.5(4) . . ?
C71 C70 N9 122.1(4) . . ?
C72 C71 C70 120.5(4) . . ?
C72 C71 H71 119.7 . . ?
C70 C71 H71 119.7 . . ?
C71 C72 C73 121.1(4) . . ?
C71 C72 H72 119.4 . . ?
C73 C72 H72 119.4 . . ?
C72 C73 C74 118.5(4) . . ?
C72 C73 N7 119.8(4) . . ?
C74 C73 N7 121.6(4) . . ?
C75 C74 C73 120.8(4) . . ?
C75 C74 H74 119.6 . . ?
C73 C74 H74 119.6 . . ?
C74 C75 C70 120.5(4) . . ?
C74 C75 H75 119.7 . . ?
C70 C75 H75 119.7 . . ?
N7 C76 C77 122.8(4) . . ?
N7 C76 H76 118.6 . . ?
C77 C76 H76 118.6 . . ?
C78 C77 C76 124.9(4) . . ?
C78 C77 S5 112.8(3) . . ?
C76 C77 S5 122.3(4) . . ?
C77 C78 C79 113.5(4) . . ?
C77 C78 H78 123.2 . . ?
C79 C78 H78 123.2 . . ?
C84 C79 C80 119.6(4) . . ?
C84 C79 C78 129.9(5) . . ?
C80 C79 C78 110.5(4) . . ?
C81 C80 C79 119.6(5) . . ?
C81 C80 S5 128.3(4) . . ?
C79 C80 S5 112.1(3) . . ?
C82 C81 C80 118.6(5) . . ?
C82 C81 H81 120.7 . . ?
C80 C81 H81 120.7 . . ?
C81 C82 C83 121.7(5) . . ?
C81 C82 H82 119.1 . . ?
C83 C82 H82 119.1 . . ?
C84 C83 C82 120.3(5) . . ?
C84 C83 H83 119.9 . . ?
C82 C83 H83 119.9 . . ?
C83 C84 C79 120.2(5) . . ?
C83 C84 H84 119.9 . . ?
C79 C84 H84 119.9 . . ?
C86 C85 C90 118.9(4) . . ?
C86 C85 N9 120.9(4) . . ?
C90 C85 N9 120.2(4) . . ?
C87 C86 C85 120.7(4) . . ?
C87 C86 H86 119.7 . . ?
C85 C86 H86 119.7 . . ?
C86 C87 C88 120.6(4) . . ?
C86 C87 H87 119.7 . . ?
C88 C87 H87 119.7 . . ?
C89 C88 C87 118.1(4) . . ?
C89 C88 N8 114.2(5) . . ?
C87 C88 N8 127.7(5) . . ?
C89 C88 N8B 140.0(10) . . ?
C87 C88 N8B 101.8(10) . . ?
C90 C89 C88 121.8(4) . . ?
C90 C89 H89 119.1 . . ?
C88 C89 H89 119.1 . . ?
C89 C90 C85 119.8(4) . . ?
C89 C90 H90 120.1 . . ?
C85 C90 H90 120.1 . . ?
C92 S6 C95 91.3(3) . . ?
C91 N8 C88 121.8(6) . . ?
N8 C91 C92 120.3(6) . . ?
N8 C91 H91 119.8 . . ?
C92 C91 H91 119.8 . . ?
C93 C92 C91 127.4(7) . . ?
C93 C92 S6 112.8(6) . . ?
C91 C92 S6 119.7(5) . . ?
C92 C93 C94 113.7(9) . . ?
C92 C93 H93 123.2 . . ?
C94 C93 H93 123.2 . . ?
C95 C94 C99 118.6(6) . . ?
C95 C94 C93 110.9(7) . . ?
C99 C94 C93 130.5(8) . . ?
C94 C95 C96 121.1(6) . . ?
C94 C95 S6 110.9(5) . . ?
C96 C95 S6 127.9(6) . . ?
C97 C96 C95 118.7(8) . . ?
C97 C96 H96 120.6 . . ?
C95 C96 H96 120.6 . . ?
C96 C97 C98 121.1(7) . . ?
C96 C97 H97 119.5 . . ?
C98 C97 H97 119.5 . . ?
C99 C98 C97 120.3(7) . . ?
C99 C98 H98 119.9 . . ?
C97 C98 H98 119.9 . . ?
C98 C99 C94 120.3(7) . . ?
C98 C99 H99 119.9 . . ?
C94 C99 H99 119.9 . . ?
C92B S6B C94B 86.2(10) . . ?
C91B N8B C88 114(2) . . ?
N8B C91B C92B 123(2) . . ?
N8B C91B H91B 118.4 . . ?
C92B C91B H91B 118.4 . . ?
C93B C92B C91B 120.2(17) . . ?
C93B C92B S6B 114.7(13) . . ?
C91B C92B S6B 124.9(15) . . ?
C92B C93B C95B 107.0(17) . . ?
C92B C93B H93B 126.5 . . ?
C95B C93B H93B 126.5 . . ?
C96B C95B C94B 120.4(17) . . ?
C96B C95B C93B 125.0(18) . . ?
C94B C95B C93B 104.7(17) . . ?
C99B C94B C95B 122.8(17) . . ?
C99B C94B S6B 129.5(17) . . ?
C95B C94B S6B 105.8(14) . . ?
C98B C99B C94B 114.5(18) . . ?
C98B C99B H99B 122.8 . . ?
C94B C99B H99B 122.8 . . ?
C99B C98B C97B 124(2) . . ?
C99B C98B H98B 118.0 . . ?
C97B C98B H98B 118.0 . . ?
C96B C97B C98B 120(2) . . ?
C96B C97B H97B 119.9 . . ?
C98B C97B H97B 119.9 . . ?
C97B C96B C95B 117.3(19) . . ?
C97B C96B H96B 121.3 . . ?
C95B C96B H96B 121.3 . . ?
Cl2 C100 Cl1 113.6(5) . . ?
Cl2 C100 H10A 108.9 . . ?
Cl1 C100 H10A 108.9 . . ?
Cl2 C100 H10B 108.9 . . ?
Cl1 C100 H10B 108.9 . . ?
H10A C100 H10B 107.7 . . ?
Cl1B C103 Cl2B 114.2(10) . . ?
Cl1B C103 H10G 108.7 . . ?
Cl2B C103 H10G 108.7 . . ?
Cl1B C103 H10H 108.7 . . ?
Cl2B C103 H10H 108.7 . . ?
H10G C103 H10H 107.6 . . ?
Cl5 C102 Cl6 109.2(5) . . ?
Cl5 C102 H10C 109.8 . . ?
Cl6 C102 H10C 109.8 . . ?
Cl5 C102 H10D 109.8 . . ?
Cl6 C102 H10D 109.8 . . ?
H10C C102 H10D 108.3 . . ?
Cl4 C101 Cl3 116.3(5) . . ?
Cl4 C101 H10E 108.2 . . ?
Cl3 C101 H10E 108.2 . . ?
Cl4 C101 H10F 108.2 . . ?
Cl3 C101 H10F 108.2 . . ?
H10E C101 H10F 107.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C22 N5 C1 C6 -36.4(9) . . . . ?
C7 N5 C1 C6 146.2(4) . . . . ?
C22B N5 C1 C6 -53(2) . . . . ?
C22 N5 C1 C2 145.6(8) . . . . ?
C7 N5 C1 C2 -31.8(6) . . . . ?
C22B N5 C1 C2 129(2) . . . . ?
C6 C1 C2 C3 0.1(6) . . . . ?
N5 C1 C2 C3 178.2(4) . . . . ?
C1 C2 C3 C4 -1.2(7) . . . . ?
C2 C3 C4 C5 2.0(6) . . . . ?
C2 C3 C4 N6 -174.7(4) . . . . ?
C37 N6 C4 C3 -141.7(4) . . . . ?
C52 N6 C4 C3 42.8(5) . . . . ?
C37 N6 C4 C5 41.7(6) . . . . ?
C52 N6 C4 C5 -133.8(4) . . . . ?
C3 C4 C5 C6 -1.7(6) . . . . ?
N6 C4 C5 C6 174.8(4) . . . . ?
C4 C5 C6 C1 0.7(6) . . . . ?
C2 C1 C6 C5 0.1(6) . . . . ?
N5 C1 C6 C5 -177.9(4) . . . . ?
C1 N5 C7 C12 -70.2(6) . . . . ?
C22 N5 C7 C12 112.3(8) . . . . ?
C22B N5 C7 C12 127.3(19) . . . . ?
C1 N5 C7 C8 110.6(5) . . . . ?
C22 N5 C7 C8 -66.9(9) . . . . ?
C22B N5 C7 C8 -51.8(19) . . . . ?
C12 C7 C8 C9 -3.2(7) . . . . ?
N5 C7 C8 C9 176.0(4) . . . . ?
C7 C8 C9 C10 0.1(7) . . . . ?
C8 C9 C10 C11 3.6(7) . . . . ?
C8 C9 C10 N1 -176.0(4) . . . . ?
C13 N1 C10 C11 -147.5(4) . . . . ?
C13 N1 C10 C9 32.1(6) . . . . ?
C9 C10 C11 C12 -4.2(7) . . . . ?
N1 C10 C11 C12 175.4(4) . . . . ?
C8 C7 C12 C11 2.5(7) . . . . ?
N5 C7 C12 C11 -176.6(4) . . . . ?
C10 C11 C12 C7 1.1(7) . . . . ?
C10 N1 C13 C14 174.6(4) . . . . ?
N1 C13 C14 C15 -176.1(4) . . . . ?
N1 C13 C14 S1 -1.2(6) . . . . ?
C17 S1 C14 C15 -0.7(4) . . . . ?
C17 S1 C14 C13 -176.4(3) . . . . ?
C13 C14 C15 C16 175.2(4) . . . . ?
S1 C14 C15 C16 0.0(5) . . . . ?
C14 C15 C16 C17 1.0(6) . . . . ?
C14 C15 C16 C21 -176.0(6) . . . . ?
C21 C16 C17 C18 -2.0(8) . . . . ?
C15 C16 C17 C18 -179.4(4) . . . . ?
C21 C16 C17 S1 175.8(5) . . . . ?
C15 C16 C17 S1 -1.6(5) . . . . ?
C14 S1 C17 C18 179.0(4) . . . . ?
C14 S1 C17 C16 1.3(4) . . . . ?
C16 C17 C18 C19 1.1(8) . . . . ?
S1 C17 C18 C19 -176.3(4) . . . . ?
C17 C18 C19 C20 0.6(9) . . . . ?
C18 C19 C20 C21 -1.4(11) . . . . ?
C19 C20 C21 C16 0.5(12) . . . . ?
C17 C16 C21 C20 1.2(10) . . . . ?
C15 C16 C21 C20 178.0(6) . . . . ?
C1 N5 C22 C27 143.3(12) . . . . ?
C7 N5 C22 C27 -39.2(17) . . . . ?
C1 N5 C22 C23 -43(3) . . . . ?
C7 N5 C22 C23 135(2) . . . . ?
C27 C22 C23 C24 -2(4) . . . . ?
N5 C22 C23 C24 -176(2) . . . . ?
C22 C23 C24 C25 3(4) . . . . ?
C23 C24 C25 C26 -5(3) . . . . ?
C23 C24 C25 N2 178(2) . . . . ?
C28 N2 C25 C24 -45.0(17) . . . . ?
C28 N2 C25 C26 138.3(11) . . . . ?
C24 C25 C26 C27 6.0(17) . . . . ?
N2 C25 C26 C27 -177.1(10) . . . . ?
C25 C26 C27 C22 -4.7(17) . . . . ?
C23 C22 C27 C26 2(3) . . . . ?
N5 C22 C27 C26 176.3(12) . . . . ?
C25 N2 C28 C29 174.6(8) . . . . ?
N2 C28 C29 C30 -177.9(10) . . . . ?
N2 C28 C29 S2 -4.0(12) . . . . ?
C32 S2 C29 C30 2.2(7) . . . . ?
C32 S2 C29 C28 -172.4(7) . . . . ?
C28 C29 C30 C31 174.7(7) . . . . ?
S2 C29 C30 C31 0.3(9) . . . . ?
C29 C30 C31 C36 -178.7(8) . . . . ?
C29 C30 C31 C32 -3.4(10) . . . . ?
C36 C31 C32 C33 -3.3(13) . . . . ?
C30 C31 C32 C33 -179.1(8) . . . . ?
C36 C31 C32 S2 -179.2(6) . . . . ?
C30 C31 C32 S2 5.0(9) . . . . ?
C29 S2 C32 C33 -179.4(10) . . . . ?
C29 S2 C32 C31 -4.0(7) . . . . ?
C31 C32 C33 C34 2.4(15) . . . . ?
S2 C32 C33 C34 177.4(11) . . . . ?
C32 C33 C34 C35 0(2) . . . . ?
C33 C34 C35 C36 -2(2) . . . . ?
C34 C35 C36 C31 1.1(16) . . . . ?
C30 C31 C36 C35 176.5(8) . . . . ?
C32 C31 C36 C35 1.5(13) . . . . ?
C1 N5 C22B C27B 155(3) . . . . ?
C7 N5 C22B C27B -43(4) . . . . ?
C1 N5 C22B C23B -13(8) . . . . ?
C7 N5 C22B C23B 149(7) . . . . ?
C27B C22B C23B C24B 12(12) . . . . ?
N5 C22B C23B C24B 179(6) . . . . ?
C22B C23B C24B C25B -12(13) . . . . ?
C23B C24B C25B C26B 5(9) . . . . ?
C23B C24B C25B N2B -172(7) . . . . ?
C28B N2B C25B C24B -3(5) . . . . ?
C28B N2B C25B C26B 180(3) . . . . ?
C24B C25B C26B C27B 3(5) . . . . ?
N2B C25B C26B C27B -179(3) . . . . ?
C25B C26B C27B C22B -4(5) . . . . ?
C23B C22B C27B C26B -4(8) . . . . ?
N5 C22B C27B C26B -173(3) . . . . ?
C25B N2B C28B C29B 176(2) . . . . ?
N2B C28B C29B C30B -175(3) . . . . ?
N2B C28B C29B S2B 2(4) . . . . ?
C32B S2B C29B C30B -14(2) . . . . ?
C32B S2B C29B C28B 169(2) . . . . ?
C28B C29B C30B C31B -180(2) . . . . ?
S2B C29B C30B C31B 4(3) . . . . ?
C29B C30B C31B C36B 179(2) . . . . ?
C29B C30B C31B C32B 11(3) . . . . ?
C36B C31B C32B C33B 26(4) . . . . ?
C30B C31B C32B C33B -165(2) . . . . ?
C36B C31B C32B S2B 171(2) . . . . ?
C30B C31B C32B S2B -21(3) . . . . ?
C29B S2B C32B C33B 159(3) . . . . ?
C29B S2B C32B C31B 20(2) . . . . ?
C31B C32B C33B C34B -22(5) . . . . ?
S2B C32B C33B C34B -159(3) . . . . ?
C32B C33B C34B C35B 9(6) . . . . ?
C33B C34B C35B C36B 1(6) . . . . ?
C34B C35B C36B C31B 3(5) . . . . ?
C30B C31B C36B C35B 177(2) . . . . ?
C32B C31B C36B C35B -17(4) . . . . ?
C4 N6 C37 C38 -162.4(4) . . . . ?
C52 N6 C37 C38 12.9(6) . . . . ?
C4 N6 C37 C42 19.2(6) . . . . ?
C52 N6 C37 C42 -165.5(4) . . . . ?
N6 C37 C38 C39 -177.8(4) . . . . ?
C42 C37 C38 C39 0.7(7) . . . . ?
C37 C38 C39 C40 -1.4(7) . . . . ?
C38 C39 C40 C41 1.1(7) . . . . ?
C38 C39 C40 N3 179.3(4) . . . . ?
C43 N3 C40 C41 -8.2(7) . . . . ?
C43 N3 C40 C39 173.7(4) . . . . ?
C39 C40 C41 C42 -0.1(6) . . . . ?
N3 C40 C41 C42 -178.1(4) . . . . ?
C40 C41 C42 C37 -0.7(6) . . . . ?
C38 C37 C42 C41 0.4(6) . . . . ?
N6 C37 C42 C41 178.8(4) . . . . ?
C40 N3 C43 C44 177.9(4) . . . . ?
N3 C43 C44 C45 177.4(5) . . . . ?
N3 C43 C44 S3 -1.3(6) . . . . ?
C47 S3 C44 C45 1.4(4) . . . . ?
C47 S3 C44 C43 -179.6(4) . . . . ?
C43 C44 C45 C46 179.9(4) . . . . ?
S3 C44 C45 C46 -1.3(5) . . . . ?
C44 C45 C46 C47 0.3(6) . . . . ?
C44 C45 C46 C51 -177.8(5) . . . . ?
C51 C46 C47 C48 -0.5(8) . . . . ?
C45 C46 C47 C48 -178.9(5) . . . . ?
C51 C46 C47 S3 179.1(4) . . . . ?
C45 C46 C47 S3 0.7(5) . . . . ?
C44 S3 C47 C46 -1.2(4) . . . . ?
C44 S3 C47 C48 178.4(6) . . . . ?
C46 C47 C48 C49 0.9(10) . . . . ?
S3 C47 C48 C49 -178.7(5) . . . . ?
C47 C48 C49 C50 -1.5(10) . . . . ?
C48 C49 C50 C51 1.7(9) . . . . ?
C49 C50 C51 C46 -1.3(8) . . . . ?
C47 C46 C51 C50 0.7(7) . . . . ?
C45 C46 C51 C50 178.8(5) . . . . ?
C37 N6 C52 C53 -120.4(4) . . . . ?
C4 N6 C52 C53 55.3(5) . . . . ?
C37 N6 C52 C57 64.1(6) . . . . ?
C4 N6 C52 C57 -120.2(5) . . . . ?
C57 C52 C53 C54 0.2(7) . . . . ?
N6 C52 C53 C54 -175.4(4) . . . . ?
C52 C53 C54 C55 -0.6(7) . . . . ?
C53 C54 C55 C56 0.8(7) . . . . ?
C53 C54 C55 N4 176.0(4) . . . . ?
C54 C55 C56 C57 -0.6(8) . . . . ?
N4 C55 C56 C57 -175.3(5) . . . . ?
C53 C52 C57 C56 0.1(8) . . . . ?
N6 C52 C57 C56 175.5(5) . . . . ?
C55 C56 C57 C52 0.1(9) . . . . ?
C56 C55 N4 C58 -16.9(7) . . . . ?
C54 C55 N4 C58 168.3(4) . . . . ?
C55 N4 C58 C59 176.3(4) . . . . ?
N4 C58 C59 C60 -177.4(5) . . . . ?
N4 C58 C59 S4 1.9(6) . . . . ?
C62 S4 C59 C60 0.3(4) . . . . ?
C62 S4 C59 C58 -179.2(4) . . . . ?
C58 C59 C60 C61 178.5(4) . . . . ?
S4 C59 C60 C61 -0.9(6) . . . . ?
C59 C60 C61 C62 1.3(6) . . . . ?
C59 C60 C61 C66 -178.7(5) . . . . ?
C66 C61 C62 C63 0.3(8) . . . . ?
C60 C61 C62 C63 -179.7(5) . . . . ?
C66 C61 C62 S4 178.9(4) . . . . ?
C60 C61 C62 S4 -1.0(5) . . . . ?
C59 S4 C62 C61 0.4(4) . . . . ?
C59 S4 C62 C63 179.0(5) . . . . ?
C61 C62 C63 C64 0.3(8) . . . . ?
S4 C62 C63 C64 -178.1(4) . . . . ?
C62 C63 C64 C65 -0.2(9) . . . . ?
C63 C64 C65 C66 -0.4(9) . . . . ?
C64 C65 C66 C61 1.0(9) . . . . ?
C62 C61 C66 C65 -0.9(8) . . . . ?
C60 C61 C66 C65 179.0(5) . . . . ?
C85 N9 C67 C68 -135.4(4) . . . . ?
C70 N9 C67 C68 41.1(6) . . . . ?
C85 N9 C67 C69 43.2(6) . . . 2_766 ?
C70 N9 C67 C69 -140.4(4) . . . 2_766 ?
C69 C67 C68 C69 0.4(7) 2_766 . . . ?
N9 C67 C68 C69 178.9(4) . . . . ?
C67 C68 C69 C67 -0.4(7) . . . 2_766 ?
C85 N9 C70 C75 37.2(6) . . . . ?
C67 N9 C70 C75 -139.2(4) . . . . ?
C85 N9 C70 C71 -143.1(4) . . . . ?
C67 N9 C70 C71 40.5(6) . . . . ?
C75 C70 C71 C72 -0.7(6) . . . . ?
N9 C70 C71 C72 179.6(4) . . . . ?
C70 C71 C72 C73 -2.0(6) . . . . ?
C71 C72 C73 C74 3.2(6) . . . . ?
C71 C72 C73 N7 -179.8(4) . . . . ?
C76 N7 C73 C72 143.2(4) . . . . ?
C76 N7 C73 C74 -39.9(6) . . . . ?
C72 C73 C74 C75 -1.8(6) . . . . ?
N7 C73 C74 C75 -178.7(4) . . . . ?
C73 C74 C75 C70 -0.9(6) . . . . ?
C71 C70 C75 C74 2.1(6) . . . . ?
N9 C70 C75 C74 -178.2(4) . . . . ?
C73 N7 C76 C77 174.4(4) . . . . ?
N7 C76 C77 C78 -178.9(4) . . . . ?
N7 C76 C77 S5 0.5(6) . . . . ?
C80 S5 C77 C78 -0.5(4) . . . . ?
C80 S5 C77 C76 -179.9(4) . . . . ?
C76 C77 C78 C79 179.5(4) . . . . ?
S5 C77 C78 C79 0.0(5) . . . . ?
C77 C78 C79 C84 179.3(5) . . . . ?
C77 C78 C79 C80 0.5(6) . . . . ?
C84 C79 C80 C81 -0.1(7) . . . . ?
C78 C79 C80 C81 178.9(4) . . . . ?
C84 C79 C80 S5 -179.8(4) . . . . ?
C78 C79 C80 S5 -0.9(5) . . . . ?
C77 S5 C80 C81 -178.9(5) . . . . ?
C77 S5 C80 C79 0.8(4) . . . . ?
C79 C80 C81 C82 0.0(7) . . . . ?
S5 C80 C81 C82 179.7(4) . . . . ?
C80 C81 C82 C83 -0.1(8) . . . . ?
C81 C82 C83 C84 0.2(9) . . . . ?
C82 C83 C84 C79 -0.2(8) . . . . ?
C80 C79 C84 C83 0.1(8) . . . . ?
C78 C79 C84 C83 -178.5(5) . . . . ?
C70 N9 C85 C86 37.6(6) . . . . ?
C67 N9 C85 C86 -145.9(4) . . . . ?
C70 N9 C85 C90 -142.0(4) . . . . ?
C67 N9 C85 C90 34.4(6) . . . . ?
C90 C85 C86 C87 -1.6(7) . . . . ?
N9 C85 C86 C87 178.7(4) . . . . ?
C85 C86 C87 C88 -1.1(7) . . . . ?
C86 C87 C88 C89 3.1(7) . . . . ?
C86 C87 C88 N8 -174.3(5) . . . . ?
C86 C87 C88 N8B -173.0(13) . . . . ?
C87 C88 C89 C90 -2.4(7) . . . . ?
N8 C88 C89 C90 175.4(4) . . . . ?
N8B C88 C89 C90 171.7(19) . . . . ?
C88 C89 C90 C85 -0.3(7) . . . . ?
C86 C85 C90 C89 2.3(7) . . . . ?
N9 C85 C90 C89 -178.0(4) . . . . ?
C89 C88 N8 C91 -177.5(5) . . . . ?
C87 C88 N8 C91 0.0(8) . . . . ?
C88 N8 C91 C92 177.2(5) . . . . ?
N8 C91 C92 C93 172.9(10) . . . . ?
N8 C91 C92 S6 -5.3(8) . . . . ?
C95 S6 C92 C93 -3.7(8) . . . . ?
C95 S6 C92 C91 174.7(5) . . . . ?
C91 C92 C93 C94 -177.7(7) . . . . ?
S6 C92 C93 C94 0.6(14) . . . . ?
C92 C93 C94 C95 4.0(14) . . . . ?
C92 C93 C94 C99 -179.2(9) . . . . ?
C99 C94 C95 C96 0.2(10) . . . . ?
C93 C94 C95 C96 177.4(9) . . . . ?
C99 C94 C95 S6 176.2(6) . . . . ?
C93 C94 C95 S6 -6.6(10) . . . . ?
C92 S6 C95 C94 6.0(5) . . . . ?
C92 S6 C95 C96 -178.4(7) . . . . ?
C94 C95 C96 C97 -1.4(10) . . . . ?
S6 C95 C96 C97 -176.6(7) . . . . ?
C95 C96 C97 C98 0.9(13) . . . . ?
C96 C97 C98 C99 0.9(14) . . . . ?
C97 C98 C99 C94 -2.1(12) . . . . ?
C95 C94 C99 C98 1.6(11) . . . . ?
C93 C94 C99 C98 -175.0(10) . . . . ?
C89 C88 N8B C91B 5(4) . . . . ?
C87 C88 N8B C91B 179(3) . . . . ?
C88 N8B C91B C92B 178(3) . . . . ?
N8B C91B C92B C93B -179(4) . . . . ?
N8B C91B C92B S6B 7(5) . . . . ?
C94B S6B C92B C93B 12(3) . . . . ?
C94B S6B C92B C91B -174(3) . . . . ?
C91B C92B C93B C95B -161(3) . . . . ?
S6B C92B C93B C95B 14(4) . . . . ?
C92B C93B C95B C96B 174(3) . . . . ?
C92B C93B C95B C94B -40(4) . . . . ?
C96B C95B C94B C99B 2(2) . . . . ?
C93B C95B C94B C99B -145(3) . . . . ?
C96B C95B C94B S6B -164(2) . . . . ?
C93B C95B C94B S6B 49(2) . . . . ?
C92B S6B C94B C99B 161(3) . . . . ?
C92B S6B C94B C95B -35.0(19) . . . . ?
C95B C94B C99B C98B -1(4) . . . . ?
S6B C94B C99B C98B 161(3) . . . . ?
C94B C99B C98B C97B -5(5) . . . . ?
C99B C98B C97B C96B 10(6) . . . . ?
C98B C97B C96B C95B -9(5) . . . . ?
C94B C95B C96B C97B 3(2) . . . . ?
C93B C95B C96B C97B 144(4) . . . . ?

_geom_special_details            
;

All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

_audit_block_code                C66H44N6S4_CH2Cl2_xv097_bein
_audit_creation_method           'APEX3 v2017.3-0'
_shelxl_version_number           ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C66 H44 N6 S4, 1.547(C H2 Cl2)'
_chemical_formula_sum            'C67.55 H47.10 Cl3.09 N6 S4'
_chemical_formula_weight         1180.73 #?# (Cohen, 1996)
_chemical_melting_point          ? #?# in K!

_cell_formula_units_Z            3 #?# adjust to _chemical_formula_[]

_exptl_crystal_density_diffrn    1.360
_exptl_crystal_F_000             1833 #?# check!

