# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_4a
_database_code_depnum_ccdc_archive 'CCDC 1897560'
loop_
_audit_author_name
_audit_author_address
'Madan Ambhore'
;research fellow
India
;
_audit_update_record             
;
2019-02-16 deposited with the CCDC.	2019-05-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C66 H22 F20 N2 S4, 2(Cl6 Sb)'
_chemical_formula_sum            'C66 H22 Cl12 F20 N2 S4 Sb2'
_chemical_formula_weight         2020.02

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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   11.5683(14)
_cell_length_b                   16.3145(19)
_cell_length_c                   22.437(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.478(2)
_cell_angle_gamma                90
_cell_volume                     4163.9(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9986
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      23.74

_exptl_crystal_description       cube
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_F_000             1964
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.217
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            64464
_diffrn_reflns_av_unetI/netI     0.0610
_diffrn_reflns_av_R_equivalents  0.0615
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.552
_diffrn_reflns_theta_max         28.329
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10379
_reflns_number_gt                6094
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0767P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10334
_refine_ls_number_parameters     478
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0920
_refine_ls_R_factor_gt           0.0547
_refine_ls_wR_factor_ref         0.1551
_refine_ls_wR_factor_gt          0.1435
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000

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
Sb1 Sb 0.11704(3) 0.73419(2) 0.42589(2) 0.04633(12) Uani 1 1 d . . . . .
S1 S 1.19517(9) 0.60825(7) 0.63488(4) 0.0332(2) Uani 1 1 d . . . . .
S2 S 0.69661(9) 0.53618(7) 0.41506(4) 0.0385(3) Uani 1 1 d . . . . .
Cl4 Cl 0.26105(12) 0.66244(8) 0.49548(5) 0.0563(3) Uani 1 1 d . . . . .
Cl6 Cl 0.15010(13) 0.64308(9) 0.34873(5) 0.0624(4) Uani 1 1 d . . . . .
Cl5 Cl 0.26819(18) 0.81655(13) 0.40038(6) 0.1116(8) Uani 1 1 d . . . . .
Cl2 Cl -0.01975(18) 0.80777(14) 0.35605(8) 0.1082(7) Uani 1 1 d . . . . .
Cl3 Cl -0.02521(17) 0.64211(16) 0.44942(10) 0.1141(8) Uani 1 1 d . . . . .
Cl1 Cl 0.0945(3) 0.82154(16) 0.50535(9) 0.1527(12) Uani 1 1 d . . . . .
F1 F 0.5559(3) 0.65932(17) 0.60782(11) 0.0539(7) Uani 1 1 d . . . . .
F10 F 0.7984(3) 0.70442(19) 0.71126(12) 0.0573(7) Uani 1 1 d . . . . .
F6 F 1.1242(3) 0.84435(17) 0.66003(13) 0.0582(8) Uani 1 1 d . . . . .
F5 F 0.6150(3) 0.7873(2) 0.42821(12) 0.0657(9) Uani 1 1 d . . . . .
F3 F 0.3982(3) 0.91948(19) 0.55656(16) 0.0765(10) Uani 1 1 d . . . . .
N1 N 0.8207(3) 0.6851(2) 0.58151(13) 0.0315(8) Uani 1 1 d . . . . .
F4 F 0.4952(3) 0.91877(19) 0.45560(15) 0.0757(10) Uani 1 1 d . . . . .
F2 F 0.4317(3) 0.7893(2) 0.63394(14) 0.0754(10) Uani 1 1 d . . . . .
F7 F 1.0609(4) 0.98015(19) 0.71405(18) 0.0938(12) Uani 1 1 d . . . . .
F9 F 0.7377(3) 0.8404(2) 0.76529(17) 0.0946(12) Uani 1 1 d . . . . .
F8 F 0.8703(4) 0.9781(2) 0.76894(19) 0.1097(15) Uani 1 1 d . . . . .
C25 C 0.9651(4) 0.7695(3) 0.68403(17) 0.0336(9) Uani 1 1 d . . . . .
C24 C 1.0023(4) 0.6936(2) 0.65728(16) 0.0300(9) Uani 1 1 d . . . . .
C23 C 0.9239(4) 0.6516(2) 0.61306(16) 0.0309(9) Uani 1 1 d . . . . .
C62 C 0.9260(4) 0.5682(3) 0.59344(17) 0.0353(9) Uani 1 1 d . . . . .
H22 H 0.9840 0.5300 0.6079 0.042 Uiso 1 1 calc R U . . .
C13 C 0.6570(4) 0.6463(3) 0.50248(16) 0.0324(9) Uani 1 1 d . . . . .
C2 C 0.5861(4) 0.4537(3) 0.31104(16) 0.0321(9) Uani 1 1 d . . . . .
C60 C 0.6854(4) 0.4045(3) 0.30642(15) 0.0314(9) Uani 1 1 d . . . . .
C3 C 0.4828(3) 0.4489(3) 0.26002(16) 0.0360(10) Uani 1 1 d . . . . .
C31 C 1.1864(4) 0.6782(3) 0.73669(17) 0.0377(10) Uani 1 1 d . . . . .
H31 H 1.1619 0.7101 0.7664 0.045 Uiso 1 1 calc R U . . .
C9 C 0.5772(3) 0.5084(3) 0.35853(16) 0.0329(9) Uani 1 1 d . . . . .
C14 C 0.5881(4) 0.7186(2) 0.51707(16) 0.0331(9) Uani 1 1 d . . . . .
C15 C 0.5415(4) 0.7229(3) 0.56938(18) 0.0381(10) Uani 1 1 d . . . . .
C32 C 1.2937(4) 0.6390(3) 0.74454(16) 0.0373(10) Uani 1 1 d . . . . .
H32 H 1.3479 0.6412 0.7806 0.045 Uiso 1 1 calc R U . . .
C20 C 0.7632(4) 0.6295(3) 0.54119(16) 0.0328(9) Uani 1 1 d . . . . .
C30 C 1.1181(4) 0.6649(2) 0.67924(15) 0.0304(9) Uani 1 1 d . . . . .
C19 C 0.5700(4) 0.7863(3) 0.47912(19) 0.0409(11) Uani 1 1 d . . . . .
C12 C 0.6117(4) 0.6003(3) 0.45006(17) 0.0354(10) Uani 1 1 d . . . . .
C21 C 0.8295(4) 0.5539(3) 0.55014(17) 0.0364(10) Uani 1 1 d . . . . .
H21 H 0.8097 0.5046 0.5300 0.044 Uiso 1 1 calc R U . . .
C015 C 0.8643(4) 0.7714(3) 0.7112(2) 0.0451(11) Uani 1 1 d . . . . .
C4 C 0.4310(4) 0.3739(3) 0.24222(17) 0.0395(10) Uani 1 1 d . . . . .
H4 H 0.4596 0.3263 0.2624 0.047 Uiso 1 1 calc R U . . .
C8 C 0.4395(4) 0.5194(3) 0.22966(19) 0.0464(12) Uani 1 1 d . . . . .
H8 H 0.4737 0.5698 0.2414 0.056 Uiso 1 1 calc R U . . .
C10 C 0.4779(4) 0.5515(3) 0.36838(19) 0.0488(13) Uani 1 1 d . . . . .
H10 H 0.4051 0.5457 0.3432 0.059 Uiso 1 1 calc R U . . .
C18 C 0.5088(4) 0.8535(3) 0.4924(2) 0.0481(12) Uani 1 1 d . . . . .
C26 C 1.0286(4) 0.8414(3) 0.68607(19) 0.0436(11) Uani 1 1 d . . . . .
C17 C 0.4621(5) 0.8549(3) 0.5444(2) 0.0499(12) Uani 1 1 d . . . . .
C16 C 0.4777(5) 0.7893(3) 0.5831(2) 0.0494(12) Uani 1 1 d . . . . .
C27 C 0.9981(5) 0.9115(3) 0.7132(2) 0.0562(13) Uani 1 1 d . . . . .
C11 C 0.4949(4) 0.6027(3) 0.4174(2) 0.0501(13) Uani 1 1 d . . . . .
H11 H 0.4361 0.6355 0.4280 0.060 Uiso 1 1 calc R U . . .
C6 C 0.2934(4) 0.4414(4) 0.1641(2) 0.0600(16) Uani 1 1 d . . . . .
H6 H 0.2298 0.4387 0.1322 0.072 Uiso 1 1 calc R U . . .
C7 C 0.3441(4) 0.5151(4) 0.1812(2) 0.0572(14) Uani 1 1 d . . . . .
H7 H 0.3155 0.5626 0.1608 0.069 Uiso 1 1 calc R U . . .
C5 C 0.3368(4) 0.3702(4) 0.1943(2) 0.0537(14) Uani 1 1 d . . . . .
H5 H 0.3024 0.3199 0.1823 0.064 Uiso 1 1 calc R U . . .
C28 C 0.9033(6) 0.9111(3) 0.7395(3) 0.0695(17) Uani 1 1 d . . . . .
C29 C 0.8329(5) 0.8413(4) 0.7393(2) 0.0626(15) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb1 Cl1 2.3338(17) . ?
Sb1 Cl2 2.3449(16) . ?
Sb1 Cl5 2.3568(16) . ?
Sb1 Cl3 2.3579(19) . ?
Sb1 Cl6 2.3650(13) . ?
Sb1 Cl4 2.3744(13) . ?
S1 C30 1.721(4) . ?
S1 C60 1.739(4) 3_766 ?
S2 C12 1.720(4) . ?
S2 C9 1.757(4) . ?
F1 C15 1.340(5) . ?
F10 C015 1.333(6) . ?
F6 C26 1.342(6) . ?
F5 C19 1.339(5) . ?
F3 C17 1.343(5) . ?
N1 C20 1.365(5) . ?
N1 C23 1.385(5) . ?
F4 C18 1.339(5) . ?
F2 C16 1.345(5) . ?
F7 C27 1.332(6) . ?
F9 C29 1.336(6) . ?
F8 C28 1.368(6) . ?
C25 C26 1.381(6) . ?
C25 C015 1.411(6) . ?
C25 C24 1.474(6) . ?
C24 C23 1.396(5) . ?
C24 C30 1.421(6) . ?
C23 C62 1.433(6) . ?
C62 C21 1.360(6) . ?
C62 H22 0.9300 . ?
C13 C20 1.397(6) . ?
C13 C12 1.413(5) . ?
C13 C14 1.492(6) . ?
C2 C9 1.408(5) . ?
C2 C60 1.420(6) . ?
C2 C3 1.500(5) . ?
C60 C32 1.403(5) 3_766 ?
C60 S1 1.739(4) 3_766 ?
C3 C8 1.384(7) . ?
C3 C4 1.387(6) . ?
C31 C32 1.380(6) . ?
C31 C30 1.401(5) . ?
C31 H31 0.9300 . ?
C9 C10 1.398(6) . ?
C14 C15 1.379(6) . ?
C14 C19 1.388(6) . ?
C15 C16 1.377(6) . ?
C32 C60 1.403(5) 3_766 ?
C32 H32 0.9300 . ?
C20 C21 1.447(6) . ?
C19 C18 1.367(6) . ?
C12 C11 1.416(6) . ?
C21 H21 0.9300 . ?
C015 C29 1.383(7) . ?
C4 C5 1.387(6) . ?
C4 H4 0.9300 . ?
C8 C7 1.402(6) . ?
C8 H8 0.9300 . ?
C10 C11 1.365(6) . ?
C10 H10 0.9300 . ?
C18 C17 1.372(7) . ?
C26 C27 1.371(7) . ?
C17 C16 1.369(7) . ?
C27 C28 1.337(8) . ?
C11 H11 0.9300 . ?
C6 C7 1.363(8) . ?
C6 C5 1.391(8) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C5 H5 0.9300 . ?
C28 C29 1.400(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 Sb1 Cl2 92.43(7) . . ?
Cl1 Sb1 Cl5 91.62(11) . . ?
Cl2 Sb1 Cl5 89.21(8) . . ?
Cl1 Sb1 Cl3 92.20(11) . . ?
Cl2 Sb1 Cl3 93.57(9) . . ?
Cl5 Sb1 Cl3 175.18(9) . . ?
Cl1 Sb1 Cl6 176.72(7) . . ?
Cl2 Sb1 Cl6 90.68(6) . . ?
Cl5 Sb1 Cl6 87.40(7) . . ?
Cl3 Sb1 Cl6 88.62(7) . . ?
Cl1 Sb1 Cl4 87.77(7) . . ?
Cl2 Sb1 Cl4 177.94(7) . . ?
Cl5 Sb1 Cl4 88.73(6) . . ?
Cl3 Sb1 Cl4 88.48(7) . . ?
Cl6 Sb1 Cl4 89.08(5) . . ?
C30 S1 C60 92.86(19) . 3_766 ?
C12 S2 C9 92.7(2) . . ?
C20 N1 C23 110.3(3) . . ?
C26 C25 C015 116.3(4) . . ?
C26 C25 C24 122.3(4) . . ?
C015 C25 C24 121.4(4) . . ?
C23 C24 C30 122.3(4) . . ?
C23 C24 C25 120.1(4) . . ?
C30 C24 C25 117.6(3) . . ?
N1 C23 C24 123.9(4) . . ?
N1 C23 C62 106.2(3) . . ?
C24 C23 C62 129.8(4) . . ?
C21 C62 C23 109.0(4) . . ?
C21 C62 H22 125.5 . . ?
C23 C62 H22 125.5 . . ?
C20 C13 C12 124.4(4) . . ?
C20 C13 C14 117.6(3) . . ?
C12 C13 C14 118.0(4) . . ?
C9 C2 C60 125.8(4) . . ?
C9 C2 C3 116.9(4) . . ?
C60 C2 C3 117.2(3) . . ?
C32 C60 C2 127.3(4) 3_766 . ?
C32 C60 S1 109.0(3) 3_766 3_766 ?
C2 C60 S1 123.6(3) . 3_766 ?
C8 C3 C4 119.5(4) . . ?
C8 C3 C2 119.9(4) . . ?
C4 C3 C2 120.6(4) . . ?
C32 C31 C30 112.9(4) . . ?
C32 C31 H31 123.5 . . ?
C30 C31 H31 123.5 . . ?
C10 C9 C2 127.9(4) . . ?
C10 C9 S2 108.5(3) . . ?
C2 C9 S2 123.6(3) . . ?
C15 C14 C19 116.3(4) . . ?
C15 C14 C13 122.3(4) . . ?
C19 C14 C13 121.5(4) . . ?
F1 C15 C16 118.3(4) . . ?
F1 C15 C14 119.1(4) . . ?
C16 C15 C14 122.6(4) . . ?
C31 C32 C60 114.5(4) . 3_766 ?
C31 C32 H32 122.8 . . ?
C60 C32 H32 122.8 3_766 . ?
N1 C20 C13 123.3(4) . . ?
N1 C20 C21 107.0(3) . . ?
C13 C20 C21 129.6(4) . . ?
C31 C30 C24 127.3(4) . . ?
C31 C30 S1 110.6(3) . . ?
C24 C30 S1 122.1(3) . . ?
F5 C19 C18 118.3(4) . . ?
F5 C19 C14 119.6(4) . . ?
C18 C19 C14 122.1(4) . . ?
C13 C12 C11 126.3(4) . . ?
C13 C12 S2 123.1(3) . . ?
C11 C12 S2 110.5(3) . . ?
C62 C21 C20 107.3(4) . . ?
C62 C21 H21 126.3 . . ?
C20 C21 H21 126.3 . . ?
F10 C015 C29 118.6(5) . . ?
F10 C015 C25 119.9(4) . . ?
C29 C015 C25 121.5(5) . . ?
C5 C4 C3 119.9(5) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C3 C8 C7 120.2(5) . . ?
C3 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C11 C10 C9 115.7(4) . . ?
C11 C10 H10 122.2 . . ?
C9 C10 H10 122.2 . . ?
F4 C18 C19 120.7(5) . . ?
F4 C18 C17 119.4(4) . . ?
C19 C18 C17 119.9(4) . . ?
F6 C26 C27 117.5(4) . . ?
F6 C26 C25 119.4(4) . . ?
C27 C26 C25 123.1(5) . . ?
F3 C17 C16 119.9(5) . . ?
F3 C17 C18 120.1(5) . . ?
C16 C17 C18 119.9(4) . . ?
F2 C16 C17 120.7(4) . . ?
F2 C16 C15 120.1(4) . . ?
C17 C16 C15 119.2(4) . . ?
F7 C27 C28 119.1(5) . . ?
F7 C27 C26 121.6(5) . . ?
C28 C27 C26 119.3(5) . . ?
C10 C11 C12 112.6(4) . . ?
C10 C11 H11 123.7 . . ?
C12 C11 H11 123.7 . . ?
C7 C6 C5 120.1(4) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C7 C8 120.0(5) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C4 C5 C6 120.3(5) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C27 C28 F8 122.2(6) . . ?
C27 C28 C29 121.8(5) . . ?
F8 C28 C29 115.9(6) . . ?
F9 C29 C015 119.6(6) . . ?
F9 C29 C28 122.3(5) . . ?
C015 C29 C28 118.1(5) . . ?

_refine_diff_density_max         1.403
_refine_diff_density_min         -1.220
_refine_diff_density_rms         0.095


# SQUEEZE RESULTS (Version =  60119)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 256 68 ' '
2 0.000 0.500 1.000 256 68 ' '
3 0.223 0.032 0.811 9 0 ' '
4 0.223 0.468 0.311 9 0 ' '
5 0.427 0.702 0.296 28 0 ' '
6 0.427 0.798 0.796 28 0 ' '
7 0.573 0.202 0.204 29 0 ' '
8 0.573 0.298 0.704 28 0 ' '
9 0.776 0.532 0.689 9 0 ' '
10 0.776 0.968 0.189 9 0 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?


####################################################################### 
# 
# 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_4b
_database_code_depnum_ccdc_archive 'CCDC 1897561'
loop_
_audit_author_name
_audit_author_address
'Madan Ambhore'
;research fellow
India
;
_audit_update_record             
;
2019-02-16 deposited with the CCDC.	2019-05-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C66 H22 F20 N2 S4'
_chemical_formula_sum            'C66 H22 F20 N2 S4'
_chemical_formula_weight         1351.10

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'
F F 0.0171 0.0103 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_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'

_cell_length_a                   6.2671(13)
_cell_length_b                   12.536(3)
_cell_length_c                   18.175(4)
_cell_angle_alpha                77.166(5)
_cell_angle_beta                 89.244(6)
_cell_angle_gamma                77.342(6)
_cell_volume                     1357.5(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3929
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      24.01

_exptl_crystal_description       cube
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_F_000             676.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.292
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26750
_diffrn_reflns_av_unetI/netI     0.0665
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.150
_diffrn_reflns_theta_max         28.314
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6779
_reflns_number_gt                4455
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+0.6081P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6715
_refine_ls_number_parameters     415
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0895
_refine_ls_R_factor_gt           0.0507
_refine_ls_wR_factor_ref         0.1584
_refine_ls_wR_factor_gt          0.1305
_refine_ls_goodness_of_fit_ref   0.889
_refine_ls_restrained_S_all      0.889
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 -0.28676(11) 0.65447(5) 0.32448(4) 0.02275(17) Uani 1 1 d . . . . .
S2 S 0.60830(11) 0.29094(5) 0.43102(4) 0.02199(17) Uani 1 1 d . . . . .
F21 F 0.3476(3) 0.17606(14) 0.31390(9) 0.0315(4) Uani 1 1 d . . . . .
F22 F 0.6247(3) 0.01189(13) 0.26557(10) 0.0367(4) Uani 1 1 d . . . . .
F25 F 0.8031(3) 0.42386(14) 0.21974(10) 0.0344(4) Uani 1 1 d . . . . .
F30 F -0.1208(3) 0.91277(15) 0.11648(10) 0.0365(4) Uani 1 1 d . . . . .
F29 F -0.2268(3) 1.03018(14) -0.02645(11) 0.0401(5) Uani 1 1 d . . . . .
F23 F 1.0782(3) 0.25914(16) 0.17072(11) 0.0401(5) Uani 1 1 d . . . . .
F24 F 0.9942(3) 0.05235(15) 0.19528(11) 0.0426(5) Uani 1 1 d . . . . .
F28 F -0.4150(3) 0.94052(16) -0.12393(9) 0.0422(5) Uani 1 1 d . . . . .
F26 F -0.3738(3) 0.61182(15) 0.06154(11) 0.0425(5) Uani 1 1 d . . . . .
F27 F -0.4916(3) 0.73259(17) -0.07938(11) 0.0472(5) Uani 1 1 d . . . . .
N1 N 0.1037(4) 0.55863(18) 0.25352(12) 0.0217(5) Uani 1 1 d . . . . .
C4 C 0.6203(4) 0.2665(2) 0.58332(14) 0.0196(5) Uani 1 1 d . . . . .
C16 C 0.5682(4) 0.3057(2) 0.26880(14) 0.0209(5) Uani 1 1 d . . . . .
C22 C 0.2784(4) 0.4764(2) 0.24018(14) 0.0221(5) Uani 1 1 d . . . . .
C5 C 0.8222(4) 0.1794(2) 0.57838(14) 0.0206(5) Uani 1 1 d . . . . .
C17 C 0.7560(4) 0.3232(2) 0.23214(15) 0.0237(6) Uani 1 1 d . . . . .
C21 C 0.5277(4) 0.1985(2) 0.27898(15) 0.0231(6) Uani 1 1 d . . . . .
C12 C 0.5117(4) 0.3309(2) 0.51262(14) 0.0196(5) Uani 1 1 d . . . . .
C25 C 0.0188(4) 0.6131(2) 0.18578(15) 0.0226(6) Uani 1 1 d . . . . .
C13 C 0.2720(4) 0.4542(2) 0.41761(14) 0.0218(5) Uani 1 1 d . . . . .
H13 H 0.155133 0.513075 0.397557 0.026 Uiso 1 1 calc R U . . .
C15 C 0.4094(4) 0.3964(2) 0.29456(15) 0.0210(5) Uani 1 1 d . . . . .
C11 C 0.3316(4) 0.4203(2) 0.49476(14) 0.0210(5) Uani 1 1 d . . . . .
H11 H 0.256908 0.454664 0.530867 0.025 Uiso 1 1 calc R U . . .
C28 C -0.2447(4) 0.7583(2) 0.09396(15) 0.0231(6) Uani 1 1 d . . . . .
C14 C 0.4056(4) 0.3908(2) 0.37444(14) 0.0208(5) Uani 1 1 d . . . . .
C7 C 1.0085(5) -0.0148(2) 0.59788(15) 0.0254(6) Uani 1 1 d . . . . .
H7 H 1.007279 -0.090358 0.614523 0.031 Uiso 1 1 calc R U . . .
C26 C -0.1853(4) 0.6949(2) 0.17340(14) 0.0229(6) Uani 1 1 d . . . . .
C6 C 0.8225(4) 0.0663(2) 0.60362(15) 0.0232(6) Uani 1 1 d . . . . .
H6 H 0.697812 0.044923 0.624404 0.028 Uiso 1 1 calc R U . . .
C27 C -0.3308(4) 0.7154(2) 0.22792(14) 0.0217(5) Uani 1 1 d . . . . .
C8 C 1.1945(5) 0.0158(2) 0.56777(15) 0.0260(6) Uani 1 1 d . . . . .
H8 H 1.318933 -0.038884 0.564501 0.031 Uiso 1 1 calc R U . . .
C10 C 1.0112(4) 0.2094(2) 0.54738(15) 0.0248(6) Uani 1 1 d . . . . .
H10 H 1.013113 0.284765 0.529888 0.030 Uiso 1 1 calc R U . . .
C3 C 0.5440(4) 0.2705(2) 0.65433(14) 0.0217(5) Uani 1 1 d . . . . .
C1 C 0.5459(4) 0.2128(2) 0.78561(15) 0.0251(6) Uani 1 1 d . . . . .
H1 H 0.601239 0.173877 0.833637 0.030 Uiso 1 1 calc R U . . .
C2 C 0.6603(4) 0.2066(2) 0.72308(15) 0.0243(6) Uani 1 1 d . . . . .
H2 H 0.802754 0.164488 0.724260 0.029 Uiso 1 1 calc R U . . .
C29 C -0.2073(4) 0.8649(2) 0.06865(15) 0.0252(6) Uani 1 1 d . . . . .
C18 C 0.8986(4) 0.2395(2) 0.20679(16) 0.0270(6) Uani 1 1 d . . . . .
C19 C 0.8537(5) 0.1341(2) 0.21870(15) 0.0281(6) Uani 1 1 d . . . . .
C20 C 0.6685(5) 0.1137(2) 0.25411(15) 0.0267(6) Uani 1 1 d . . . . .
C31 C -0.3546(5) 0.8803(2) -0.05391(15) 0.0298(7) Uani 1 1 d . . . . .
C23 C 0.2999(5) 0.4855(2) 0.15907(15) 0.0271(6) Uani 1 1 d . . . . .
H23 H 0.402534 0.439805 0.135531 0.032 Uiso 1 1 calc R U . . .
C9 C 1.1961(5) 0.1277(3) 0.54247(16) 0.0283(6) Uani 1 1 d . . . . .
H9 H 1.321810 0.148401 0.522026 0.034 Uiso 1 1 calc R U . . .
C33 C -0.3373(5) 0.7154(2) 0.04203(16) 0.0275(6) Uani 1 1 d . . . . .
C44 C -0.2598(5) 0.9260(2) -0.00454(16) 0.0282(6) Uani 1 1 d . . . . .
C24 C 0.1420(5) 0.5728(2) 0.12531(16) 0.0284(6) Uani 1 1 d . . . . .
H24 H 0.116522 0.601660 0.073680 0.034 Uiso 1 1 calc R U . . .
C32 C -0.3956(5) 0.7755(3) -0.03114(16) 0.0308(7) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C27 1.751(3) . ?
S1 C3 1.764(3) 2_566 ?
S2 C12 1.730(3) . ?
S2 C14 1.733(3) . ?
F21 C21 1.341(3) . ?
F22 C20 1.335(3) . ?
F25 C17 1.329(3) . ?
F30 C29 1.340(3) . ?
F29 C44 1.339(3) . ?
F23 C18 1.337(3) . ?
F24 C19 1.340(3) . ?
F28 C31 1.339(3) . ?
F26 C33 1.337(3) . ?
F27 C32 1.336(3) . ?
N1 C25 1.323(3) . ?
N1 C22 1.389(3) . ?
C4 C3 1.378(4) . ?
C4 C12 1.445(3) . ?
C4 C5 1.495(3) . ?
C16 C17 1.380(4) . ?
C16 C21 1.394(4) . ?
C16 C15 1.494(3) . ?
C22 C15 1.370(4) . ?
C22 C23 1.460(4) . ?
C5 C6 1.390(4) . ?
C5 C10 1.395(4) . ?
C17 C18 1.380(4) . ?
C21 C20 1.380(4) . ?
C12 C11 1.388(3) . ?
C25 C26 1.438(4) . ?
C25 C24 1.454(4) . ?
C13 C14 1.384(4) . ?
C13 C11 1.402(4) . ?
C13 H13 0.9300 . ?
C15 C14 1.438(4) . ?
C11 H11 0.9300 . ?
C28 C33 1.376(4) . ?
C28 C29 1.384(4) . ?
C28 C26 1.493(3) . ?
C7 C8 1.375(4) . ?
C7 C6 1.389(4) . ?
C7 H7 0.9300 . ?
C26 C27 1.366(4) . ?
C6 H6 0.9300 . ?
C27 C1 1.438(4) 2_566 ?
C8 C9 1.378(4) . ?
C8 H8 0.9300 . ?
C10 C9 1.385(4) . ?
C10 H10 0.9300 . ?
C3 C2 1.435(3) . ?
C1 C2 1.344(4) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C29 C44 1.383(4) . ?
C18 C19 1.380(4) . ?
C19 C20 1.365(4) . ?
C31 C32 1.366(4) . ?
C31 C44 1.371(4) . ?
C23 C24 1.340(4) . ?
C23 H23 0.9300 . ?
C9 H9 0.9300 . ?
C33 C32 1.384(4) . ?
C24 H24 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C27 S1 C3 91.94(12) . 2_566 ?
C12 S2 C14 92.92(12) . . ?
C25 N1 C22 105.0(2) . . ?
C3 C4 C12 126.0(2) . . ?
C3 C4 C5 117.1(2) . . ?
C12 C4 C5 116.6(2) . . ?
C17 C16 C21 116.6(2) . . ?
C17 C16 C15 122.9(2) . . ?
C21 C16 C15 120.5(2) . . ?
C15 C22 N1 125.5(2) . . ?
C15 C22 C23 124.4(2) . . ?
N1 C22 C23 110.0(2) . . ?
C6 C5 C10 118.8(2) . . ?
C6 C5 C4 120.0(2) . . ?
C10 C5 C4 121.1(2) . . ?
F25 C17 C16 119.7(2) . . ?
F25 C17 C18 117.9(2) . . ?
C16 C17 C18 122.3(3) . . ?
F21 C21 C20 118.5(2) . . ?
F21 C21 C16 119.7(2) . . ?
C20 C21 C16 121.9(3) . . ?
C11 C12 C4 133.0(2) . . ?
C11 C12 S2 109.56(19) . . ?
C4 C12 S2 117.41(18) . . ?
N1 C25 C26 123.7(2) . . ?
N1 C25 C24 112.6(2) . . ?
C26 C25 C24 123.5(2) . . ?
C14 C13 C11 112.9(2) . . ?
C14 C13 H13 123.6 . . ?
C11 C13 H13 123.6 . . ?
C22 C15 C14 125.9(2) . . ?
C22 C15 C16 117.1(2) . . ?
C14 C15 C16 116.9(2) . . ?
C12 C11 C13 114.2(2) . . ?
C12 C11 H11 122.9 . . ?
C13 C11 H11 122.9 . . ?
C33 C28 C29 116.3(2) . . ?
C33 C28 C26 122.9(2) . . ?
C29 C28 C26 120.8(2) . . ?
C13 C14 C15 132.3(2) . . ?
C13 C14 S2 110.38(19) . . ?
C15 C14 S2 117.28(19) . . ?
C8 C7 C6 120.5(3) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C27 C26 C25 125.1(2) . . ?
C27 C26 C28 118.2(2) . . ?
C25 C26 C28 116.7(2) . . ?
C5 C6 C7 120.2(3) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C26 C27 C1 125.1(2) . 2_566 ?
C26 C27 S1 125.1(2) . . ?
C1 C27 S1 109.76(19) 2_566 . ?
C7 C8 C9 119.9(3) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C9 C10 C5 120.4(3) . . ?
C9 C10 H10 119.8 . . ?
C5 C10 H10 119.8 . . ?
C4 C3 C2 124.0(2) . . ?
C4 C3 S1 126.4(2) . 2_566 ?
C2 C3 S1 109.50(19) . 2_566 ?
C2 C1 C27 114.4(2) . 2_566 ?
C2 C1 H1 122.8 . . ?
C27 C1 H1 122.8 2_566 . ?
C1 C2 C3 114.2(2) . . ?
C1 C2 H2 122.9 . . ?
C3 C2 H2 122.9 . . ?
F30 C29 C44 118.0(3) . . ?
F30 C29 C28 119.5(2) . . ?
C44 C29 C28 122.4(3) . . ?
F23 C18 C19 119.7(2) . . ?
F23 C18 C17 121.1(3) . . ?
C19 C18 C17 119.2(3) . . ?
F24 C19 C20 120.6(3) . . ?
F24 C19 C18 119.2(3) . . ?
C20 C19 C18 120.3(2) . . ?
F22 C20 C19 120.3(3) . . ?
F22 C20 C21 120.0(3) . . ?
C19 C20 C21 119.7(3) . . ?
F28 C31 C32 119.9(3) . . ?
F28 C31 C44 119.7(3) . . ?
C32 C31 C44 120.4(3) . . ?
C24 C23 C22 106.3(2) . . ?
C24 C23 H23 126.9 . . ?
C22 C23 H23 126.9 . . ?
C8 C9 C10 120.2(3) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
F26 C33 C28 120.0(2) . . ?
F26 C33 C32 117.5(3) . . ?
C28 C33 C32 122.6(3) . . ?
F29 C44 C31 120.1(3) . . ?
F29 C44 C29 120.8(3) . . ?
C31 C44 C29 119.1(3) . . ?
C23 C24 C25 106.1(2) . . ?
C23 C24 H24 127.0 . . ?
C25 C24 H24 127.0 . . ?
F27 C32 C31 119.8(3) . . ?
F27 C32 C33 121.0(3) . . ?
C31 C32 C33 119.2(3) . . ?

_refine_diff_density_max         0.614
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.082



####################################################################### 
# 
# 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_5d
_database_code_depnum_ccdc_archive 'CCDC 1897563'
loop_
_audit_author_name
_audit_author_address
'Madan Ambhore'
;research fellow
India
;
_audit_update_record             
;
2019-02-16 deposited with the CCDC.	2019-05-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C112 H108 N4 S4, 4(C H Cl3)'
_chemical_formula_sum            'C116 H112 Cl12 N4 S4'
_chemical_formula_weight         2115.74

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   18.330(12)
_cell_length_b                   14.715(9)
_cell_length_c                   19.877(12)
_cell_angle_alpha                90
_cell_angle_beta                 96.404(14)
_cell_angle_gamma                90
_cell_volume                     5328(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9797
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      28.26

_exptl_crystal_description       DIOMAND
_exptl_crystal_colour            GOLDEN
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_F_000             2208.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.441
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            90059
_diffrn_reflns_av_unetI/netI     0.1324
_diffrn_reflns_av_R_equivalents  0.09
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.434
_diffrn_reflns_theta_max         29.077
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             14253
_reflns_number_gt                7479
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+0.3502P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13501
_refine_ls_number_parameters     625
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1503
_refine_ls_R_factor_gt           0.0762
_refine_ls_wR_factor_ref         0.2273
_refine_ls_wR_factor_gt          0.1798
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
S2 S 0.35029(5) 0.43733(6) 0.22794(4) 0.0214(2) Uani 1 1 d . . . . .
S1 S 0.20452(5) 0.45347(6) 0.50838(4) 0.0250(2) Uani 1 1 d . . . . .
Cl4 Cl 0.15948(6) 0.75237(6) 0.13972(5) 0.0375(3) Uani 1 1 d . . . . .
Cl5 Cl 0.25853(7) 0.63627(7) 0.22367(5) 0.0435(3) Uani 1 1 d . . . . .
Cl1 Cl 0.42547(7) 0.16969(7) 0.60477(6) 0.0479(3) Uani 1 1 d . . . . .
Cl2 Cl 0.42285(8) 0.32191(8) 0.51341(5) 0.0506(3) Uani 1 1 d . . . . .
Cl3 Cl 0.51417(8) 0.32822(7) 0.64008(7) 0.0574(4) Uani 1 1 d . . . . .
Cl6 Cl 0.11465(8) 0.67523(10) 0.26234(6) 0.0601(4) Uani 1 1 d . . . . .
N1 N 0.20749(17) 0.41057(19) 0.27058(13) 0.0222(6) Uani 1 1 d . . . . .
H1 H 0.2514 0.4278 0.2844 0.027 Uiso 1 1 calc R U . . .
N2 N 0.59637(17) 0.4637(2) 0.30723(14) 0.0241(6) Uani 1 1 d . . . . .
H2 H 0.6296 0.4692 0.2802 0.029 Uiso 1 1 calc R U . . .
C28 C 0.2938(2) 0.4942(2) 0.52672(16) 0.0228(7) Uani 1 1 d . . . . .
C42 C 0.4286(2) 0.4438(2) 0.18501(16) 0.0233(7) Uani 1 1 d . . . . .
C11 C 0.1789(2) 0.3950(2) 0.20555(16) 0.0221(7) Uani 1 1 d . . . . .
C43 C 0.5002(2) 0.4502(2) 0.21582(16) 0.0225(7) Uani 1 1 d . . . . .
C29 C 0.3176(2) 0.5117(2) 0.59506(16) 0.0217(7) Uani 1 1 d . . . . .
C27 C 0.3284(2) 0.4991(2) 0.46648(16) 0.0236(8) Uani 1 1 d . . . . .
H27 H 0.3762 0.5198 0.4657 0.028 Uiso 1 1 calc R U . . .
C39 C 0.2931(2) 0.4212(2) 0.15192(16) 0.0210(7) Uani 1 1 d . . . . .
C4 C 0.0956(2) 0.3284(2) -0.04133(16) 0.0257(8) Uani 1 1 d . . . . .
C31 C 0.2222(2) 0.5794(3) 0.66288(17) 0.0288(8) Uani 1 1 d . . . . .
C8 C 0.1778(2) 0.3774(2) 0.08084(15) 0.0216(7) Uani 1 1 d . . . . .
C44 C 0.5610(2) 0.4550(3) 0.17094(16) 0.0260(8) Uani 1 1 d . . . . .
C7 C 0.1849(2) 0.2895(2) 0.05428(16) 0.0233(7) Uani 1 1 d . . . . .
C14 C 0.1527(2) 0.3933(2) 0.30932(16) 0.0240(8) Uani 1 1 d . . . . .
C30 C 0.2618(2) 0.5028(2) 0.64473(16) 0.0247(8) Uani 1 1 d . . . . .
C41 C 0.4084(2) 0.4384(2) 0.11435(17) 0.0259(8) Uani 1 1 d . . . . .
H41 H 0.4419 0.4431 0.0827 0.031 Uiso 1 1 calc R U . . .
C53 C 0.5238(2) 0.4505(2) 0.28612(16) 0.0221(7) Uani 1 1 d . . . . .
C6 C 0.1432(2) 0.2669(2) -0.00644(17) 0.0263(8) Uani 1 1 d . . . . .
H6 H 0.1475 0.2088 -0.0241 0.032 Uiso 1 1 calc R U . . .
C15 C 0.1559(2) 0.4040(2) 0.38002(16) 0.0254(8) Uani 1 1 d . . . . .
C56 C 0.6104(2) 0.4671(2) 0.37650(16) 0.0234(8) Uani 1 1 d . . . . .
C40 C 0.3353(2) 0.4256(2) 0.09716(16) 0.0248(8) Uani 1 1 d . . . . .
H40 H 0.3146 0.4201 0.0524 0.030 Uiso 1 1 calc R U . . .
C26 C 0.2852(2) 0.4705(2) 0.40936(17) 0.0237(8) Uani 1 1 d . . . . .
H26 H 0.3009 0.4707 0.3664 0.028 Uiso 1 1 calc R U . . .
C16 C 0.0903(2) 0.3737(2) 0.41339(16) 0.0262(8) Uani 1 1 d . . . . .
C2 C 0.1304(2) 0.4406(2) 0.04662(16) 0.0235(7) Uani 1 1 d . . . . .
C23 C 0.0293(2) 0.4305(3) 0.41552(17) 0.0282(8) Uani 1 1 d . . . . .
C36 C 0.1970(2) 0.4114(3) 0.71931(18) 0.0335(9) Uani 1 1 d . . . . .
H36 H 0.1890 0.3554 0.7390 0.040 Uiso 1 1 calc R U . . .
C25 C 0.2143(2) 0.4406(2) 0.42224(16) 0.0241(8) Uani 1 1 d . . . . .
C55 C 0.5419(2) 0.4513(2) 0.40092(16) 0.0244(8) Uani 1 1 d . . . . .
H55 H 0.5338 0.4482 0.4462 0.029 Uiso 1 1 calc R U . . .
C45 C 0.5933(2) 0.3741(3) 0.15133(17) 0.0293(8) Uani 1 1 d . . . . .
C3 C 0.0896(2) 0.4148(2) -0.01410(16) 0.0260(8) Uani 1 1 d . . . . .
H3 H 0.0577 0.4565 -0.0368 0.031 Uiso 1 1 calc R U . . .
C10 C 0.2183(2) 0.4010(2) 0.14876(16) 0.0232(8) Uani 1 1 d . . . . .
C54 C 0.4894(2) 0.4411(2) 0.34618(17) 0.0243(8) Uani 1 1 d . . . . .
H54 H 0.4398 0.4299 0.3483 0.029 Uiso 1 1 calc R U . . .
C51 C 0.5885(2) 0.5397(3) 0.15295(17) 0.0304(9) Uani 1 1 d . . . . .
C37 C 0.2491(2) 0.4175(3) 0.67417(17) 0.0291(9) Uani 1 1 d . . . . .
C34 C 0.1562(2) 0.4854(3) 0.73619(18) 0.0352(10) Uani 1 1 d . . . . .
C22 C -0.0303(2) 0.3996(3) 0.44645(18) 0.0315(9) Uani 1 1 d . . . . .
H22 H -0.0708 0.4374 0.4475 0.038 Uiso 1 1 calc R U . . .
C33 C 0.1707(2) 0.5690(3) 0.70813(19) 0.0358(9) Uani 1 1 d . . . . .
H33 H 0.1449 0.6198 0.7202 0.043 Uiso 1 1 calc R U . . .
C18 C 0.0904(2) 0.2856(3) 0.44229(17) 0.0292(8) Uani 1 1 d . . . . .
C1 C 0.1225(2) 0.5349(2) 0.07392(18) 0.0304(9) Uani 1 1 d . . . . .
H1A H 0.1005 0.5317 0.1155 0.046 Uiso 1 1 calc R U . . .
H1B H 0.0920 0.5704 0.0415 0.046 Uiso 1 1 calc R U . . .
H1C H 0.1701 0.5627 0.0822 0.046 Uiso 1 1 calc R U . . .
C19 C 0.0303(2) 0.2591(3) 0.47367(18) 0.0329(9) Uani 1 1 d . . . . .
H19 H 0.0310 0.2023 0.4942 0.039 Uiso 1 1 calc R U . . .
C12 C 0.1027(2) 0.3682(3) 0.20343(17) 0.0299(9) Uani 1 1 d . . . . .
H12 H 0.0708 0.3553 0.1649 0.036 Uiso 1 1 calc R U . . .
C9 C 0.2326(2) 0.2193(2) 0.09145(18) 0.0295(8) Uani 1 1 d . . . . .
H9A H 0.2370 0.1678 0.0626 0.044 Uiso 1 1 calc R U . . .
H9B H 0.2111 0.2005 0.1311 0.044 Uiso 1 1 calc R U . . .
H9C H 0.2804 0.2445 0.1046 0.044 Uiso 1 1 calc R U . . .
C13 C 0.0870(2) 0.3655(3) 0.26742(17) 0.0314(9) Uani 1 1 d . . . . .
H13 H 0.0425 0.3489 0.2822 0.038 Uiso 1 1 calc R U . . .
C20 C -0.0312(2) 0.3137(3) 0.47595(19) 0.0348(10) Uani 1 1 d . . . . .
C5 C 0.0496(3) 0.2999(3) -0.10582(18) 0.0374(10) Uani 1 1 d . . . . .
H5A H 0.0178 0.3490 -0.1219 0.056 Uiso 1 1 calc R U . . .
H5B H 0.0205 0.2479 -0.0969 0.056 Uiso 1 1 calc R U . . .
H5C H 0.0811 0.2847 -0.1396 0.056 Uiso 1 1 calc R U . . .
C24 C 0.0275(2) 0.5230(3) 0.38316(19) 0.0328(9) Uani 1 1 d . . . . .
H24A H 0.0214 0.5166 0.3348 0.049 Uiso 1 1 calc R U . . .
H24B H 0.0727 0.5542 0.3970 0.049 Uiso 1 1 calc R U . . .
H24C H -0.0128 0.5573 0.3971 0.049 Uiso 1 1 calc R U . . .
C48 C 0.6833(2) 0.4624(3) 0.09841(18) 0.0414(11) Uani 1 1 d . . . . .
C58 C 0.1889(2) 0.7180(3) 0.22305(19) 0.0332(9) Uani 1 1 d . . . . .
H58 H 0.2088 0.7711 0.2486 0.040 Uiso 1 1 calc R U . . .
C38 C 0.2926(3) 0.3352(3) 0.6566(2) 0.0370(10) Uani 1 1 d . . . . .
H38A H 0.2818 0.2851 0.6848 0.056 Uiso 1 1 calc R U . . .
H38B H 0.3441 0.3487 0.6640 0.056 Uiso 1 1 calc R U . . .
H38C H 0.2794 0.3195 0.6100 0.056 Uiso 1 1 calc R U . . .
C47 C 0.6533(2) 0.3801(3) 0.11488(19) 0.0401(10) Uani 1 1 d . . . . .
H47 H 0.6742 0.3268 0.1009 0.048 Uiso 1 1 calc R U . . .
C50 C 0.6490(2) 0.5419(3) 0.11669(19) 0.0388(10) Uani 1 1 d . . . . .
H50 H 0.6672 0.5978 0.1043 0.047 Uiso 1 1 calc R U . . .
C57 C 0.4772(3) 0.2574(3) 0.5741(2) 0.0379(10) Uani 1 1 d . . . . .
H57 H 0.5176 0.2304 0.5526 0.045 Uiso 1 1 calc R U . . .
C17 C 0.1538(3) 0.2224(3) 0.4387(2) 0.0412(10) Uani 1 1 d . . . . .
H17A H 0.1432 0.1650 0.4584 0.062 Uiso 1 1 calc R U . . .
H17B H 0.1971 0.2481 0.4631 0.062 Uiso 1 1 calc R U . . .
H17C H 0.1618 0.2135 0.3922 0.062 Uiso 1 1 calc R U . . .
C46 C 0.5642(3) 0.2829(3) 0.1702(2) 0.0401(10) Uani 1 1 d . . . . .
H46A H 0.5899 0.2356 0.1493 0.060 Uiso 1 1 calc R U . . .
H46B H 0.5127 0.2792 0.1547 0.060 Uiso 1 1 calc R U . . .
H46C H 0.5714 0.2757 0.2185 0.060 Uiso 1 1 calc R U . . .
C32 C 0.2381(3) 0.6719(3) 0.6353(2) 0.0433(11) Uani 1 1 d . . . . .
H32A H 0.2039 0.7153 0.6498 0.065 Uiso 1 1 calc R U . . .
H32B H 0.2331 0.6697 0.5868 0.065 Uiso 1 1 calc R U . . .
H32C H 0.2872 0.6897 0.6518 0.065 Uiso 1 1 calc R U . . .
C21 C -0.0965(3) 0.2821(3) 0.5104(2) 0.0441(11) Uani 1 1 d . . . . .
H21A H -0.1327 0.3296 0.5082 0.066 Uiso 1 1 calc R U . . .
H21B H -0.0808 0.2679 0.5568 0.066 Uiso 1 1 calc R U . . .
H21C H -0.1175 0.2290 0.4878 0.066 Uiso 1 1 calc R U . . .
C52 C 0.5537(3) 0.6272(3) 0.1735(2) 0.0429(11) Uani 1 1 d . . . . .
H52A H 0.5027 0.6279 0.1560 0.064 Uiso 1 1 calc R U . . .
H52B H 0.5782 0.6779 0.1556 0.064 Uiso 1 1 calc R U . . .
H52C H 0.5581 0.6312 0.2220 0.064 Uiso 1 1 calc R U . . .
C35 C 0.0981(3) 0.4760(4) 0.7841(2) 0.0498(12) Uani 1 1 d . . . . .
H35A H 0.0639 0.4294 0.7678 0.075 Uiso 1 1 calc R U . . .
H35B H 0.0726 0.5326 0.7865 0.075 Uiso 1 1 calc R U . . .
H35C H 0.1209 0.4598 0.8283 0.075 Uiso 1 1 calc R U . . .
C49 C 0.7510(3) 0.4667(4) 0.0617(2) 0.0617(15) Uani 1 1 d . . . . .
H49A H 0.7909 0.4364 0.0880 0.093 Uiso 1 1 calc R U . . .
H49B H 0.7639 0.5291 0.0552 0.093 Uiso 1 1 calc R U . . .
H49C H 0.7413 0.4374 0.0185 0.093 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S2 C42 1.752(4) . ?
S2 C39 1.757(3) . ?
S1 C28 1.743(4) . ?
S1 C25 1.752(4) . ?
Cl4 C58 1.758(4) . ?
Cl5 C58 1.752(4) . ?
Cl1 C57 1.751(5) . ?
Cl2 C57 1.756(4) . ?
Cl3 C57 1.751(4) . ?
Cl6 C58 1.760(5) . ?
N1 C14 1.356(5) . ?
N1 C11 1.359(4) . ?
N1 H1 0.8600 . ?
N2 C53 1.364(5) . ?
N2 C56 1.373(4) . ?
N2 H2 0.8600 . ?
C28 C29 1.403(5) . ?
C28 C27 1.418(5) . ?
C42 C43 1.389(5) . ?
C42 C41 1.414(5) . ?
C11 C10 1.410(5) . ?
C11 C12 1.448(5) . ?
C43 C53 1.416(5) . ?
C43 C44 1.504(5) . ?
C29 C56 1.411(5) 3_666 ?
C29 C30 1.505(5) . ?
C27 C26 1.376(5) . ?
C27 H27 0.9300 . ?
C39 C10 1.396(5) . ?
C39 C40 1.405(5) . ?
C4 C6 1.388(5) . ?
C4 C3 1.392(5) . ?
C4 C5 1.513(5) . ?
C31 C33 1.383(6) . ?
C31 C30 1.408(5) . ?
C31 C32 1.508(6) . ?
C8 C2 1.396(5) . ?
C8 C7 1.409(5) . ?
C8 C10 1.507(4) . ?
C44 C51 1.406(5) . ?
C44 C45 1.404(5) . ?
C7 C6 1.394(5) . ?
C7 C9 1.495(5) . ?
C14 C15 1.409(5) . ?
C14 C13 1.445(5) . ?
C30 C37 1.414(5) . ?
C41 C40 1.359(5) . ?
C41 H41 0.9300 . ?
C53 C54 1.417(5) . ?
C6 H6 0.9300 . ?
C15 C25 1.393(5) . ?
C15 C16 1.504(5) . ?
C56 C29 1.411(5) 3_666 ?
C56 C55 1.414(5) . ?
C40 H40 0.9300 . ?
C26 C25 1.422(5) . ?
C26 H26 0.9300 . ?
C16 C23 1.400(6) . ?
C16 C18 1.419(5) . ?
C2 C3 1.400(5) . ?
C2 C1 1.503(5) . ?
C23 C22 1.387(6) . ?
C23 C24 1.505(5) . ?
C36 C34 1.383(6) . ?
C36 C37 1.386(6) . ?
C36 H36 0.9300 . ?
C55 C54 1.378(5) . ?
C55 H55 0.9300 . ?
C45 C47 1.385(6) . ?
C45 C46 1.508(6) . ?
C3 H3 0.9300 . ?
C54 H54 0.9300 . ?
C51 C50 1.390(6) . ?
C51 C52 1.513(6) . ?
C37 C38 1.512(6) . ?
C34 C33 1.388(6) . ?
C34 C35 1.513(6) . ?
C22 C20 1.395(6) . ?
C22 H22 0.9300 . ?
C33 H33 0.9300 . ?
C18 C19 1.381(6) . ?
C18 C17 1.496(6) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C19 C20 1.389(6) . ?
C19 H19 0.9300 . ?
C12 C13 1.336(5) . ?
C12 H12 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C13 H13 0.9300 . ?
C20 C21 1.517(6) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C48 C47 1.385(7) . ?
C48 C50 1.395(7) . ?
C48 C49 1.510(7) . ?
C58 H58 0.9800 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C47 H47 0.9300 . ?
C50 H50 0.9300 . ?
C57 H57 0.9800 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C42 S2 C39 91.80(17) . . ?
C28 S1 C25 92.60(17) . . ?
C14 N1 C11 106.1(3) . . ?
C14 N1 H1 127.0 . . ?
C11 N1 H1 127.0 . . ?
C53 N2 C56 112.4(3) . . ?
C53 N2 H2 123.8 . . ?
C56 N2 H2 123.8 . . ?
C29 C28 C27 133.5(4) . . ?
C29 C28 S1 116.7(3) . . ?
C27 C28 S1 109.8(3) . . ?
C43 C42 C41 124.9(3) . . ?
C43 C42 S2 125.1(3) . . ?
C41 C42 S2 110.0(3) . . ?
N1 C11 C10 125.0(3) . . ?
N1 C11 C12 110.0(3) . . ?
C10 C11 C12 125.0(3) . . ?
C42 C43 C53 127.2(3) . . ?
C42 C43 C44 117.9(3) . . ?
C53 C43 C44 114.9(3) . . ?
C28 C29 C56 127.2(3) . 3_666 ?
C28 C29 C30 117.3(3) . . ?
C56 C29 C30 115.5(3) 3_666 . ?
C26 C27 C28 114.3(3) . . ?
C26 C27 H27 122.8 . . ?
C28 C27 H27 122.8 . . ?
C10 C39 C40 126.6(3) . . ?
C10 C39 S2 123.8(3) . . ?
C40 C39 S2 109.4(3) . . ?
C6 C4 C3 118.3(3) . . ?
C6 C4 C5 120.2(3) . . ?
C3 C4 C5 121.4(3) . . ?
C33 C31 C30 119.1(4) . . ?
C33 C31 C32 120.6(4) . . ?
C30 C31 C32 120.3(4) . . ?
C2 C8 C7 120.4(3) . . ?
C2 C8 C10 120.1(3) . . ?
C7 C8 C10 119.4(3) . . ?
C51 C44 C45 120.4(4) . . ?
C51 C44 C43 120.2(3) . . ?
C45 C44 C43 119.2(3) . . ?
C6 C7 C8 118.6(3) . . ?
C6 C7 C9 119.8(3) . . ?
C8 C7 C9 121.5(3) . . ?
N1 C14 C15 126.5(3) . . ?
N1 C14 C13 110.4(3) . . ?
C15 C14 C13 123.1(3) . . ?
C31 C30 C37 119.4(3) . . ?
C31 C30 C29 120.4(3) . . ?
C37 C30 C29 120.2(3) . . ?
C40 C41 C42 113.5(3) . . ?
C40 C41 H41 123.2 . . ?
C42 C41 H41 123.2 . . ?
N2 C53 C43 118.9(3) . . ?
N2 C53 C54 105.4(3) . . ?
C43 C53 C54 135.7(4) . . ?
C4 C6 C7 122.0(3) . . ?
C4 C6 H6 119.0 . . ?
C7 C6 H6 119.0 . . ?
C25 C15 C14 125.9(4) . . ?
C25 C15 C16 116.6(3) . . ?
C14 C15 C16 117.4(3) . . ?
N2 C56 C29 118.2(3) . 3_666 ?
N2 C56 C55 105.3(3) . . ?
C29 C56 C55 136.4(3) 3_666 . ?
C41 C40 C39 115.1(3) . . ?
C41 C40 H40 122.5 . . ?
C39 C40 H40 122.5 . . ?
C27 C26 C25 113.5(3) . . ?
C27 C26 H26 123.2 . . ?
C25 C26 H26 123.2 . . ?
C23 C16 C18 119.9(4) . . ?
C23 C16 C15 121.2(3) . . ?
C18 C16 C15 118.9(3) . . ?
C8 C2 C3 118.9(3) . . ?
C8 C2 C1 121.2(3) . . ?
C3 C2 C1 119.8(3) . . ?
C22 C23 C16 119.3(4) . . ?
C22 C23 C24 120.3(4) . . ?
C16 C23 C24 120.4(4) . . ?
C34 C36 C37 122.4(4) . . ?
C34 C36 H36 118.8 . . ?
C37 C36 H36 118.8 . . ?
C15 C25 C26 131.9(3) . . ?
C15 C25 S1 118.3(3) . . ?
C26 C25 S1 109.8(2) . . ?
C54 C55 C56 108.4(3) . . ?
C54 C55 H55 125.8 . . ?
C56 C55 H55 125.8 . . ?
C47 C45 C44 118.4(4) . . ?
C47 C45 C46 120.7(4) . . ?
C44 C45 C46 120.9(4) . . ?
C4 C3 C2 121.7(3) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C39 C10 C11 124.4(3) . . ?
C39 C10 C8 118.2(3) . . ?
C11 C10 C8 117.2(3) . . ?
C55 C54 C53 108.5(3) . . ?
C55 C54 H54 125.7 . . ?
C53 C54 H54 125.7 . . ?
C50 C51 C44 118.9(4) . . ?
C50 C51 C52 120.3(4) . . ?
C44 C51 C52 120.8(4) . . ?
C36 C37 C30 118.9(4) . . ?
C36 C37 C38 121.1(3) . . ?
C30 C37 C38 120.1(4) . . ?
C36 C34 C33 117.9(4) . . ?
C36 C34 C35 121.2(4) . . ?
C33 C34 C35 120.9(4) . . ?
C23 C22 C20 122.0(4) . . ?
C23 C22 H22 119.0 . . ?
C20 C22 H22 119.0 . . ?
C31 C33 C34 122.3(4) . . ?
C31 C33 H33 118.9 . . ?
C34 C33 H33 118.9 . . ?
C19 C18 C16 118.3(4) . . ?
C19 C18 C17 120.6(4) . . ?
C16 C18 C17 121.0(4) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C18 C19 C20 122.9(4) . . ?
C18 C19 H19 118.6 . . ?
C20 C19 H19 118.6 . . ?
C13 C12 C11 106.8(3) . . ?
C13 C12 H12 126.6 . . ?
C11 C12 H12 126.6 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12 C13 C14 106.6(3) . . ?
C12 C13 H13 126.7 . . ?
C14 C13 H13 126.7 . . ?
C19 C20 C22 117.6(4) . . ?
C19 C20 C21 121.5(4) . . ?
C22 C20 C21 120.9(4) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C47 C48 C50 118.0(4) . . ?
C47 C48 C49 121.4(5) . . ?
C50 C48 C49 120.6(4) . . ?
Cl5 C58 Cl4 110.6(2) . . ?
Cl5 C58 Cl6 110.5(2) . . ?
Cl4 C58 Cl6 110.5(2) . . ?
Cl5 C58 H58 108.4 . . ?
Cl4 C58 H58 108.4 . . ?
Cl6 C58 H58 108.4 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C48 C47 C45 122.7(4) . . ?
C48 C47 H47 118.7 . . ?
C45 C47 H47 118.7 . . ?
C51 C50 C48 121.6(4) . . ?
C51 C50 H50 119.2 . . ?
C48 C50 H50 119.2 . . ?
Cl3 C57 Cl1 111.0(2) . . ?
Cl3 C57 Cl2 109.6(2) . . ?
Cl1 C57 Cl2 110.5(3) . . ?
Cl3 C57 H57 108.6 . . ?
Cl1 C57 H57 108.6 . . ?
Cl2 C57 H57 108.6 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?

_refine_diff_density_max         0.644
_refine_diff_density_min         -0.768
_refine_diff_density_rms         0.119



####################################################################### 
# 
# 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_5a
_database_code_depnum_ccdc_archive 'CCDC 1897562'
loop_
_audit_author_name
_audit_author_address
'Madan Ambhore'
;research fellow
India
;
_audit_update_record             
;
2019-02-16 deposited with the CCDC.	2019-05-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C112 H104 N4 S4, 2(Cl6 Sb)'
_chemical_formula_sum            'C448 H416 Cl48 N16 S16 Sb8'
_chemical_formula_weight         9212.50

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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   23.875(6)
_cell_length_b                   21.397(5)
_cell_length_c                   24.554(6)
_cell_angle_alpha                90
_cell_angle_beta                 108.515(4)
_cell_angle_gamma                90
_cell_volume                     11894(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7190
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      20.95

_exptl_crystal_description       Cube
_exptl_crystal_colour            GREEN
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_F_000             4696
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.839
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            160265
_diffrn_reflns_av_unetI/netI     0.2071
_diffrn_reflns_av_R_equivalents  0.2107
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.036
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             22134
_reflns_number_gt                8208
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²+0.7035P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         22134
_refine_ls_number_parameters     1219
_refine_ls_number_restraints     144
_refine_ls_R_factor_all          0.2690
_refine_ls_R_factor_gt           0.1469
_refine_ls_wR_factor_ref         0.4181
_refine_ls_wR_factor_gt          0.3596
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1 C 0.7034(6) 0.6392(7) 0.3972(6) 0.034(4) Uani 1 1 d . . . . .
C2 C 0.6773(8) 0.6296(8) 0.3365(6) 0.050(5) Uani 1 1 d . . . . .
H2 H 0.6992 0.6260 0.3114 0.060 Uiso 1 1 calc R U . . .
C3 C 0.6197(7) 0.6264(7) 0.3199(7) 0.039(4) Uani 1 1 d . . . . .
H3 H 0.5980 0.6227 0.2812 0.047 Uiso 1 1 calc R U . . .
C4 C 0.5904(8) 0.6288(7) 0.3632(6) 0.044(4) Uani 1 1 d . . . . .
C5 C 0.5321(6) 0.6205(6) 0.3591(6) 0.029(3) Uani 1 1 d . U . . .
C6 C 0.5125(7) 0.6258(7) 0.4068(6) 0.036(4) Uani 1 1 d . . . . .
C7 C 0.5360(7) 0.6522(8) 0.4628(7) 0.048(4) Uani 1 1 d . . . . .
H7 H 0.5739 0.6683 0.4783 0.058 Uiso 1 1 calc R U . . .
C8 C 0.4952(7) 0.6505(7) 0.4897(6) 0.037(4) Uani 1 1 d . . . . .
H8 H 0.4998 0.6660 0.5263 0.045 Uiso 1 1 calc R U . . .
C9 C 0.4419(7) 0.6200(7) 0.4518(6) 0.034(4) Uani 1 1 d . . . . .
C10 C 0.3885(7) 0.6084(7) 0.4573(6) 0.040(4) Uani 1 1 d . . . . .
C11 C 0.3698(7) 0.6165(7) 0.5060(6) 0.035(4) Uani 1 1 d . U . . .
C12 C 0.3154(6) 0.6147(6) 0.5110(6) 0.030(3) Uani 1 1 d . . . . .
H12 H 0.2820 0.6047 0.4805 0.036 Uiso 1 1 calc R U . . .
C13 C 0.3129(6) 0.6286(7) 0.5639(6) 0.032(4) Uani 1 1 d . . . . .
H13 H 0.2776 0.6317 0.5722 0.039 Uiso 1 1 calc R U . . .
C14 C 0.3680(6) 0.6378(7) 0.6049(6) 0.035(4) Uani 1 1 d . . . . .
C15 C 0.3769(7) 0.6497(8) 0.6653(5) 0.040(4) Uani 1 1 d . . . . .
C16 C 0.4351(6) 0.6604(7) 0.7057(6) 0.039(4) Uani 1 1 d . . . . .
C17 C 0.4891(6) 0.6784(7) 0.6961(6) 0.036(4) Uani 1 1 d . U . . .
H17 H 0.4944 0.6861 0.6608 0.043 Uiso 1 1 calc R U . . .
C18 C 0.5304(7) 0.6820(7) 0.7480(6) 0.041(4) Uani 1 1 d . . . . .
H18 H 0.5692 0.6950 0.7546 0.050 Uiso 1 1 calc R U . . .
C19 C 0.5059(7) 0.6630(7) 0.7911(6) 0.036(4) Uani 1 1 d . U . . .
C20 C 0.5336(6) 0.6573(7) 0.8527(5) 0.030(3) Uani 1 1 d . . . . .
C21 C 0.5943(6) 0.6558(7) 0.8778(6) 0.035(4) Uani 1 1 d . . . . .
C22 C 0.6204(7) 0.6568(7) 0.9392(6) 0.037(4) Uani 1 1 d . . . . .
H22 H 0.5991 0.6594 0.9649 0.045 Uiso 1 1 calc R U . . .
C23 C 0.6785(8) 0.6535(7) 0.9544(6) 0.048(5) Uani 1 1 d . . . . .
H23 H 0.7010 0.6556 0.9930 0.057 Uiso 1 1 calc R U . . .
C24 C 0.7062(6) 0.6469(7) 0.9118(6) 0.034(4) Uani 1 1 d . U . . .
C25 C 0.7650(6) 0.6334(7) 0.9192(6) 0.036(4) Uani 1 1 d . U . . .
C26 C 0.7915(7) 0.6378(7) 0.8722(6) 0.035(4) Uani 1 1 d . . . . .
C27 C 0.7691(6) 0.6668(6) 0.8188(5) 0.026(3) Uani 1 1 d . . . . .
H27 H 0.7318 0.6845 0.8036 0.031 Uiso 1 1 calc R U . . .
C28 C 0.8107(6) 0.6648(6) 0.7934(6) 0.029(3) Uani 1 1 d . . . . .
H28 H 0.8074 0.6819 0.7578 0.034 Uiso 1 1 calc R U . . .
C29 C 0.8619(6) 0.6317(7) 0.8299(6) 0.030(3) Uani 1 1 d . . . . .
C30 C 0.9167(7) 0.6140(7) 0.8245(6) 0.040(4) Uani 1 1 d . . . . .
C31 C 0.9297(6) 0.6211(6) 0.7718(5) 0.023(3) Uani 1 1 d . U . . .
C32 C 0.9866(7) 0.6168(7) 0.7665(6) 0.040(4) Uani 1 1 d . . . . .
H32 H 1.0202 0.6082 0.7974 0.048 Uiso 1 1 calc R U . . .
C33 C 0.9879(6) 0.6262(6) 0.7127(6) 0.033(4) Uani 1 1 d . . . . .
H33 H 1.0227 0.6268 0.7033 0.040 Uiso 1 1 calc R U . . .
C34 C 0.9313(6) 0.6349(8) 0.6717(6) 0.042(4) Uani 1 1 d . . . . .
C35 C 0.9194(8) 0.6427(7) 0.6105(6) 0.050(5) Uani 1 1 d . . . . .
C36 C 0.8612(6) 0.6507(6) 0.5708(6) 0.025(3) Uani 1 1 d . U . . .
C37 C 0.8065(8) 0.6656(9) 0.5798(7) 0.065(6) Uani 1 1 d . . . . .
H37 H 0.8016 0.6746 0.6150 0.078 Uiso 1 1 calc R U . . .
C38 C 0.7624(7) 0.6642(10) 0.5279(6) 0.063(6) Uani 1 1 d . . . . .
H38 H 0.7223 0.6708 0.5210 0.076 Uiso 1 1 calc R U . . .
C39 C 0.7908(8) 0.6510(8) 0.4879(7) 0.050(4) Uani 1 1 d . U . . .
C40 C 0.7641(7) 0.6403(7) 0.4253(6) 0.038(4) Uani 1 1 d . U . . .
C41 C 0.4903(7) 0.6037(7) 0.3036(6) 0.037(4) Uani 1 1 d . . . . .
C42 C 0.4610(7) 0.6527(7) 0.2652(6) 0.043(4) Uani 1 1 d . . . . .
C43 C 0.4770(9) 0.7199(8) 0.2766(7) 0.074(6) Uani 1 1 d . . . . .
H43A H 0.4798 0.7299 0.3155 0.111 Uiso 1 1 calc R U . . .
H43B H 0.4471 0.7455 0.2508 0.111 Uiso 1 1 calc R U . . .
H43C H 0.5143 0.7277 0.2708 0.111 Uiso 1 1 calc R U . . .
C44 C 0.4160(7) 0.6356(11) 0.2152(7) 0.065(6) Uani 1 1 d . . . . .
H44 H 0.3969 0.6663 0.1890 0.078 Uiso 1 1 calc R U . . .
C45 C 0.3990(8) 0.5724(9) 0.2040(7) 0.056(5) Uani 1 1 d . . . . .
C46 C 0.3491(8) 0.5533(10) 0.1502(7) 0.066(6) Uani 1 1 d . . . . .
H46A H 0.3117 0.5607 0.1561 0.099 Uiso 1 1 calc R U . . .
H46B H 0.3527 0.5097 0.1427 0.099 Uiso 1 1 calc R U . . .
H46C H 0.3514 0.5774 0.1181 0.099 Uiso 1 1 calc R U . . .
C47 C 0.4293(7) 0.5247(9) 0.2416(6) 0.052(5) Uani 1 1 d . . . . .
H47 H 0.4191 0.4831 0.2332 0.063 Uiso 1 1 calc R U . . .
C48 C 0.4746(7) 0.5406(7) 0.2915(6) 0.041(4) Uani 1 1 d . . . . .
C49 C 0.5059(8) 0.4910(7) 0.3327(6) 0.052(5) Uani 1 1 d . . . . .
H49A H 0.4922 0.4912 0.3655 0.077 Uiso 1 1 calc R U . . .
H49B H 0.5477 0.4988 0.3449 0.077 Uiso 1 1 calc R U . . .
H49C H 0.4980 0.4509 0.3142 0.077 Uiso 1 1 calc R U . . .
C50 C 0.3437(6) 0.5766(7) 0.4045(6) 0.034(4) Uani 1 1 d . . . . .
C51 C 0.3169(7) 0.6169(7) 0.3540(6) 0.039(4) Uani 1 1 d . . . . .
C52 C 0.3244(8) 0.6855(8) 0.3518(6) 0.052(4) Uani 1 1 d . U . . .
H52A H 0.3255 0.6972 0.3145 0.078 Uiso 1 1 calc R U . . .
H52B H 0.3607 0.6976 0.3803 0.078 Uiso 1 1 calc R U . . .
H52C H 0.2919 0.7060 0.3593 0.078 Uiso 1 1 calc R U . . .
C53 C 0.2812(7) 0.5818(8) 0.3045(7) 0.051(4) Uani 1 1 d . U . . .
H53 H 0.2628 0.6035 0.2707 0.061 Uiso 1 1 calc R U . . .
C54 C 0.2733(8) 0.5174(8) 0.3051(7) 0.051(5) Uani 1 1 d . . . . .
C55 C 0.2372(8) 0.4870(8) 0.2479(6) 0.056(5) Uani 1 1 d . . . . .
H55A H 0.1970 0.4818 0.2471 0.084 Uiso 1 1 calc R U . . .
H55B H 0.2537 0.4469 0.2443 0.084 Uiso 1 1 calc R U . . .
H55C H 0.2383 0.5132 0.2165 0.084 Uiso 1 1 calc R U . . .
C56 C 0.2998(7) 0.4850(8) 0.3537(8) 0.058(5) Uani 1 1 d . . . . .
H56 H 0.2956 0.4417 0.3537 0.070 Uiso 1 1 calc R U . . .
C57 C 0.3332(6) 0.5150(8) 0.4037(6) 0.040(4) Uani 1 1 d . . . . .
C58 C 0.3622(9) 0.4697(10) 0.4568(8) 0.087(7) Uani 1 1 d . . . . .
H58A H 0.4032 0.4800 0.4736 0.130 Uiso 1 1 calc R U . . .
H58B H 0.3585 0.4272 0.4437 0.130 Uiso 1 1 calc R U . . .
H58C H 0.3423 0.4748 0.4849 0.130 Uiso 1 1 calc R U . . .
C59 C 0.3251(7) 0.6438(8) 0.6846(6) 0.044(4) Uani 1 1 d . . . . .
C60 C 0.2992(7) 0.5864(8) 0.6891(7) 0.044(4) Uani 1 1 d . U . . .
C61 C 0.3278(8) 0.5266(8) 0.6780(7) 0.058(5) Uani 1 1 d . . . . .
H61A H 0.3310 0.5278 0.6400 0.087 Uiso 1 1 calc R U . . .
H61B H 0.3040 0.4915 0.6812 0.087 Uiso 1 1 calc R U . . .
H61C H 0.3664 0.5226 0.7056 0.087 Uiso 1 1 calc R U . . .
C62 C 0.2463(8) 0.5867(10) 0.7044(6) 0.061(5) Uani 1 1 d . . . . .
H62 H 0.2285 0.5489 0.7082 0.073 Uiso 1 1 calc R U . . .
C63 C 0.2204(8) 0.6431(11) 0.7139(7) 0.061(5) Uani 1 1 d . . . . .
C64 C 0.1609(9) 0.6361(12) 0.7265(9) 0.100(8) Uani 1 1 d . . . . .
H64A H 0.1595 0.6657 0.7555 0.151 Uiso 1 1 calc R U . . .
H64B H 0.1577 0.5945 0.7398 0.151 Uiso 1 1 calc R U . . .
H64C H 0.1287 0.6439 0.6921 0.151 Uiso 1 1 calc R U . . .
C65 C 0.2487(8) 0.6974(10) 0.7098(6) 0.054(5) Uani 1 1 d . . . . .
H65 H 0.2318 0.7344 0.7168 0.065 Uiso 1 1 calc R U . . .
C66 C 0.3012(8) 0.7022(8) 0.6959(7) 0.047(4) Uani 1 1 d . U . . .
C67 C 0.3295(8) 0.7627(10) 0.6918(8) 0.072(6) Uani 1 1 d . . . . .
H67A H 0.3033 0.7962 0.6935 0.108 Uiso 1 1 calc R U . . .
H67B H 0.3380 0.7646 0.6562 0.108 Uiso 1 1 calc R U . . .
H67C H 0.3656 0.7665 0.7232 0.108 Uiso 1 1 calc R U . . .
C68 C 0.4968(6) 0.6472(7) 0.8894(5) 0.027(3) Uani 1 1 d . U . . .
C69 C 0.4896(7) 0.5875(7) 0.9078(6) 0.039(4) Uani 1 1 d . U . . .
C70 C 0.5194(8) 0.5310(8) 0.8915(7) 0.058(5) Uani 1 1 d . . . . .
H70A H 0.5158 0.5332 0.8515 0.087 Uiso 1 1 calc R U . . .
H70B H 0.5007 0.4935 0.8987 0.087 Uiso 1 1 calc R U . . .
H70C H 0.5604 0.5305 0.9140 0.087 Uiso 1 1 calc R U . . .
C71 C 0.4543(8) 0.5756(9) 0.9418(7) 0.058(5) Uani 1 1 d . . . . .
H71 H 0.4483 0.5348 0.9517 0.070 Uiso 1 1 calc R U . . .
C72 C 0.4269(8) 0.6275(9) 0.9615(7) 0.052(5) Uani 1 1 d . . . . .
C73 C 0.3891(7) 0.6131(10) 0.9983(8) 0.071(6) Uani 1 1 d . . . . .
H73A H 0.3531 0.6367 0.9851 0.106 Uiso 1 1 calc R U . . .
H73B H 0.4099 0.6241 1.0374 0.106 Uiso 1 1 calc R U . . .
H73C H 0.3800 0.5693 0.9960 0.106 Uiso 1 1 calc R U . . .
C74 C 0.4375(8) 0.6830(11) 0.9449(6) 0.070(6) Uani 1 1 d . . . . .
H74 H 0.4201 0.7165 0.9575 0.084 Uiso 1 1 calc R U . . .
C75 C 0.4737(7) 0.6979(9) 0.9087(6) 0.050(5) Uani 1 1 d . . . . .
C76 C 0.4858(11) 0.7604(11) 0.8958(8) 0.090(8) Uani 1 1 d . . . . .
H76A H 0.5259 0.7708 0.9172 0.135 Uiso 1 1 calc R U . . .
H76B H 0.4595 0.7885 0.9061 0.135 Uiso 1 1 calc R U . . .
H76C H 0.4802 0.7641 0.8555 0.135 Uiso 1 1 calc R U . . .
C77 C 0.8022(6) 0.6190(7) 0.9786(6) 0.033(4) Uani 1 1 d . . . . .
C78 C 0.7920(7) 0.5642(9) 1.0045(6) 0.048(4) Uani 1 1 d . . . . .
C79 C 0.7508(8) 0.5129(8) 0.9727(7) 0.065(6) Uani 1 1 d . . . . .
H79A H 0.7123 0.5302 0.9543 0.097 Uiso 1 1 calc R U . . .
H79B H 0.7482 0.4811 0.9993 0.097 Uiso 1 1 calc R U . . .
H79C H 0.7657 0.4951 0.9442 0.097 Uiso 1 1 calc R U . . .
C80 C 0.8232(8) 0.5508(10) 1.0617(6) 0.065(6) Uani 1 1 d . . . . .
H80 H 0.8180 0.5130 1.0782 0.078 Uiso 1 1 calc R U . . .
C81 C 0.8644(7) 0.5980(9) 1.0950(7) 0.050(5) Uani 1 1 d . . . . .
C82 C 0.8930(8) 0.5832(10) 1.1583(7) 0.071(6) Uani 1 1 d . . . . .
H82A H 0.9287 0.6070 1.1731 0.107 Uiso 1 1 calc R U . . .
H82B H 0.9021 0.5394 1.1627 0.107 Uiso 1 1 calc R U . . .
H82C H 0.8663 0.5937 1.1789 0.107 Uiso 1 1 calc R U . . .
C83 C 0.8724(8) 0.6478(9) 1.0677(7) 0.053(5) Uani 1 1 d . . . . .
H83 H 0.9002 0.6767 1.0883 0.063 Uiso 1 1 calc R U . . .
C84 C 0.8427(7) 0.6611(8) 1.0105(7) 0.047(5) Uani 1 1 d . . . . .
C85 C 0.8532(8) 0.7260(8) 0.9860(7) 0.060(5) Uani 1 1 d . . . . .
H85A H 0.8871 0.7458 1.0124 0.089 Uiso 1 1 calc R U . . .
H85B H 0.8191 0.7520 0.9807 0.089 Uiso 1 1 calc R U . . .
H85C H 0.8598 0.7201 0.9497 0.089 Uiso 1 1 calc R U . . .
C86 C 0.9618(7) 0.5847(8) 0.8742(5) 0.040(4) Uani 1 1 d . . . . .
C87 C 0.9917(7) 0.6213(9) 0.9224(7) 0.051(5) Uani 1 1 d . . . . .
C88 C 0.9840(8) 0.6891(8) 0.9259(7) 0.058(5) Uani 1 1 d . . . . .
H88A H 0.9523 0.7029 0.8930 0.086 Uiso 1 1 calc R U . . .
H88B H 1.0198 0.7100 0.9268 0.086 Uiso 1 1 calc R U . . .
H88C H 0.9746 0.6988 0.9602 0.086 Uiso 1 1 calc R U . . .
C89 C 1.0357(6) 0.5918(9) 0.9681(6) 0.042(4) Uani 1 1 d . . . . .
H89 H 1.0570 0.6151 0.9998 0.050 Uiso 1 1 calc R U . . .
C90 C 1.0469(7) 0.5295(8) 0.9659(6) 0.040(4) Uani 1 1 d . . . . .
C91 C 1.0906(7) 0.4992(9) 1.0172(6) 0.057(5) Uani 1 1 d . . . . .
H91A H 1.0857 0.4546 1.0144 0.085 Uiso 1 1 calc R U . . .
H91B H 1.0841 0.5138 1.0516 0.085 Uiso 1 1 calc R U . . .
H91C H 1.1300 0.5098 1.0182 0.085 Uiso 1 1 calc R U . . .
C92 C 1.0170(6) 0.4957(9) 0.9195(7) 0.047(4) Uani 1 1 d . . . . .
H92 H 1.0231 0.4528 0.9196 0.056 Uiso 1 1 calc R U . . .
C93 C 0.9774(7) 0.5236(8) 0.8717(6) 0.039(4) Uani 1 1 d . . . . .
C94 C 0.9448(7) 0.4795(8) 0.8196(7) 0.059(5) Uani 1 1 d . . . . .
H94A H 0.9037 0.4902 0.8055 0.089 Uiso 1 1 calc R U . . .
H94B H 0.9490 0.4368 0.8321 0.089 Uiso 1 1 calc R U . . .
H94C H 0.9620 0.4848 0.7895 0.089 Uiso 1 1 calc R U . . .
C95 C 0.9688(7) 0.6452(8) 0.5878(6) 0.037(4) Uani 1 1 d . . . . .
C96 C 0.9926(8) 0.7016(10) 0.5835(6) 0.054(5) Uani 1 1 d . . . . .
C97 C 0.9724(9) 0.7606(9) 0.6020(8) 0.068(6) Uani 1 1 d . . . . .
H97A H 0.9303 0.7641 0.5850 0.102 Uiso 1 1 calc R U . . .
H97B H 0.9912 0.7951 0.5899 0.102 Uiso 1 1 calc R U . . .
H97C H 0.9824 0.7610 0.6430 0.102 Uiso 1 1 calc R U . . .
C98 C 1.0437(10) 0.7058(9) 0.5641(7) 0.071(6) Uani 1 1 d . . . . .
H98 H 1.0616 0.7442 0.5632 0.085 Uiso 1 1 calc R U . . .
C99 C 1.0656(8) 0.6523(10) 0.5470(8) 0.060(5) Uani 1 1 d . U . . .
C100 C 1.1199(8) 0.6540(10) 0.5272(8) 0.072(6) Uani 1 1 d . . . . .
H10A H 1.1542 0.6429 0.5587 0.108 Uiso 1 1 calc R U . . .
H10B H 1.1247 0.6953 0.5143 0.108 Uiso 1 1 calc R U . . .
H10C H 1.1149 0.6249 0.4963 0.108 Uiso 1 1 calc R U . . .
C101 C 1.0391(8) 0.5980(9) 0.5491(7) 0.055(5) Uani 1 1 d . . . . .
H101 H 1.0538 0.5630 0.5357 0.066 Uiso 1 1 calc R U . . .
C102 C 0.9924(8) 0.5889(10) 0.5691(7) 0.055(5) Uani 1 1 d . . . . .
C103 C 0.9646(9) 0.5289(12) 0.5754(10) 0.104(9) Uani 1 1 d . . . . .
H10D H 0.9262 0.5263 0.5471 0.155 Uiso 1 1 calc R U . . .
H10E H 0.9609 0.5264 0.6131 0.155 Uiso 1 1 calc R U . . .
H10F H 0.9887 0.4951 0.5700 0.155 Uiso 1 1 calc R U . . .
C104 C 0.8053(5) 0.6238(7) 0.3931(5) 0.049(5) Uani 1 1 d G . . . .
C105 C 0.8230(6) 0.6695(6) 0.3618(6) 0.093(7) Uani 1 1 d G U . . .
C106 C 0.8634(7) 0.6550(8) 0.3336(6) 0.124(10) Uani 1 1 d G U . . .
H106 H 0.8752 0.6856 0.3126 0.149 Uiso 1 1 calc R U . . .
C107 C 0.8862(6) 0.5949(9) 0.3367(6) 0.093(7) Uani 1 1 d G U . . .
C108 C 0.8686(7) 0.5492(6) 0.3681(7) 0.104(8) Uani 1 1 d G U . . .
H108 H 0.8839 0.5089 0.3702 0.124 Uiso 1 1 calc R U . . .
C109 C 0.8282(6) 0.5636(6) 0.3963(6) 0.081(6) Uani 1 1 d G U . . .
C110 C 0.7990(8) 0.7380(10) 0.3592(9) 0.077(6) Uani 1 1 d . U . . .
H11D H 0.8224 0.7652 0.3440 0.116 Uiso 1 1 calc R U . . .
H11E H 0.8012 0.7515 0.3971 0.116 Uiso 1 1 calc R U . . .
H11F H 0.7586 0.7393 0.3347 0.116 Uiso 1 1 calc R U . . .
C111 C 0.9303(17) 0.587(2) 0.3063(17) 0.217(19) Uani 1 1 d . U . . .
H11G H 0.9178 0.6095 0.2708 0.326 Uiso 1 1 calc R U . . .
H11H H 0.9337 0.5432 0.2986 0.326 Uiso 1 1 calc R U . . .
H11I H 0.9679 0.6022 0.3299 0.326 Uiso 1 1 calc R U . . .
C112 C 0.8104(8) 0.5161(9) 0.4321(9) 0.080(7) Uani 1 1 d . . . . .
H11A H 0.8138 0.4751 0.4176 0.121 Uiso 1 1 calc R U . . .
H11B H 0.7703 0.5234 0.4306 0.121 Uiso 1 1 calc R U . . .
H11C H 0.8358 0.5192 0.4711 0.121 Uiso 1 1 calc R U . . .
Cl1 Cl 0.64939(19) 0.7963(2) 0.73563(17) 0.0620(14) Uani 1 1 d . . . . .
Cl2 Cl 0.7521(2) 0.7712(3) 0.67259(18) 0.0687(15) Uani 1 1 d . . . . .
Cl3 Cl 0.6458(2) 0.7694(3) 0.54575(19) 0.0688(15) Uani 1 1 d . . . . .
Cl4 Cl 0.5437(2) 0.7969(2) 0.60813(18) 0.0593(13) Uani 1 1 d . . . . .
Cl5 Cl 0.6338(3) 0.6743(2) 0.6492(2) 0.0888(18) Uani 1 1 d . . . . .
Cl6 Cl 0.6613(2) 0.8913(2) 0.63066(19) 0.0619(13) Uani 1 1 d . . . . .
Cl7 Cl 0.6905(2) 0.5224(3) 0.0954(2) 0.0823(18) Uani 1 1 d . . . . .
Cl8 Cl 0.62197(19) 0.6851(2) 0.18760(16) 0.0527(12) Uani 1 1 d . . . . .
Cl9 Cl 0.61048(18) 0.5303(2) 0.18616(17) 0.0527(12) Uani 1 1 d . . . . .
Cl10 Cl 0.56844(18) 0.6090(2) 0.06204(15) 0.0502(11) Uani 1 1 d . . . . .
Cl11 Cl 0.74482(18) 0.5958(2) 0.22079(16) 0.0536(12) Uani 1 1 d . . . . .
Cl12 Cl 0.7009(2) 0.6788(3) 0.09881(17) 0.0770(17) Uani 1 1 d . . . . .
N1 N 0.4562(5) 0.6097(5) 0.4025(5) 0.031(3) Uani 1 1 d . . . . .
N2 N 0.4475(5) 0.6528(6) 0.7642(5) 0.040(3) Uani 1 1 d . . . . .
N3 N 0.8467(5) 0.6171(6) 0.8781(4) 0.036(3) Uani 1 1 d . . . . .
N4 N 0.8479(5) 0.6447(6) 0.5127(5) 0.040(3) Uani 1 1 d . . . . .
S1 S 0.64925(18) 0.6410(2) 0.42874(15) 0.0455(11) Uani 1 1 d . . . . .
S2 S 0.42240(17) 0.63199(19) 0.57378(15) 0.0384(10) Uani 1 1 d . . . . .
S3 S 0.64927(18) 0.6484(2) 0.84526(14) 0.0415(10) Uani 1 1 d . . . . .
S4 S 0.87761(17) 0.6333(2) 0.70517(15) 0.0411(10) Uani 1 1 d . . . . .
Sb1 Sb 0.64781(5) 0.78304(6) 0.64020(5) 0.0501(4) Uani 1 1 d . . . . .
Sb2 Sb 0.65617(5) 0.60326(6) 0.14153(4) 0.0525(4) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C40 1.394(19) . ?
C1 C2 1.435(19) . ?
C1 S1 1.705(14) . ?
C2 C3 1.31(2) . ?
C2 H2 0.9300 . ?
C3 C4 1.448(19) . ?
C3 H3 0.9300 . ?
C4 C5 1.37(2) . ?
C4 S1 1.788(15) . ?
C5 C6 1.398(18) . ?
C5 C41 1.454(19) . ?
C6 N1 1.358(18) . ?
C6 C7 1.43(2) . ?
C7 C8 1.34(2) . ?
C7 H7 0.9300 . ?
C8 C9 1.47(2) . ?
C8 H8 0.9300 . ?
C9 C10 1.35(2) . ?
C9 N1 1.377(17) . ?
C10 C11 1.415(19) . ?
C10 C50 1.55(2) . ?
C11 C12 1.342(19) . ?
C11 S2 1.769(15) . ?
C12 C13 1.351(18) . ?
C12 H12 0.9300 . ?
C13 C14 1.393(19) . ?
C13 H13 0.9300 . ?
C14 C15 1.451(19) . ?
C14 S2 1.708(15) . ?
C15 C16 1.45(2) . ?
C15 C59 1.46(2) . ?
C16 N2 1.382(17) . ?
C16 C17 1.43(2) . ?
C17 C18 1.343(19) . ?
C17 H17 0.9300 . ?
C18 C19 1.423(19) . ?
C18 H18 0.9300 . ?
C19 N2 1.357(18) . ?
C19 C20 1.452(19) . ?
C20 C21 1.384(19) . ?
C20 C68 1.461(18) . ?
C21 C22 1.436(19) . ?
C21 S3 1.747(14) . ?
C22 C23 1.32(2) . ?
C22 H22 0.9300 . ?
C23 C24 1.41(2) . ?
C23 H23 0.9300 . ?
C24 C25 1.39(2) . ?
C24 S3 1.763(15) . ?
C25 C77 1.479(19) . ?
C25 C26 1.483(19) . ?
C26 N3 1.354(18) . ?
C26 C27 1.396(19) . ?
C27 C28 1.328(17) . ?
C27 H27 0.9300 . ?
C28 C29 1.450(19) . ?
C28 H28 0.9300 . ?
C29 N3 1.380(17) . ?
C29 C30 1.41(2) . ?
C30 C31 1.429(18) . ?
C30 C86 1.49(2) . ?
C31 C32 1.409(19) . ?
C31 S4 1.732(13) . ?
C32 C33 1.346(19) . ?
C32 H32 0.9300 . ?
C33 C34 1.418(19) . ?
C33 H33 0.9300 . ?
C34 C35 1.45(2) . ?
C34 S4 1.728(15) . ?
C35 C36 1.43(2) . ?
C35 C95 1.46(2) . ?
C36 N4 1.366(16) . ?
C36 C37 1.43(2) . ?
C37 C38 1.37(2) . ?
C37 H37 0.9300 . ?
C38 C39 1.39(2) . ?
C38 H38 0.9300 . ?
C39 N4 1.311(19) . ?
C39 C40 1.48(2) . ?
C40 C104 1.487(17) . ?
C41 C48 1.41(2) . ?
C41 C42 1.44(2) . ?
C42 C44 1.40(2) . ?
C42 C43 1.49(2) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 C45 1.41(3) . ?
C44 H44 0.9300 . ?
C45 C47 1.41(2) . ?
C45 C46 1.53(2) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 C48 1.39(2) . ?
C47 H47 0.9300 . ?
C48 C49 1.49(2) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 C57 1.34(2) . ?
C50 C51 1.48(2) . ?
C51 C53 1.45(2) . ?
C51 C52 1.48(2) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 C54 1.39(2) . ?
C53 H53 0.9300 . ?
C54 C56 1.35(2) . ?
C54 C55 1.54(2) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 C57 1.39(2) . ?
C56 H56 0.9300 . ?
C57 C58 1.60(2) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 C60 1.40(2) . ?
C59 C66 1.44(2) . ?
C60 C62 1.43(2) . ?
C60 C61 1.51(2) . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 C63 1.41(3) . ?
C62 H62 0.9300 . ?
C63 C65 1.36(2) . ?
C63 C64 1.56(2) . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 C66 1.40(2) . ?
C65 H65 0.9300 . ?
C66 C67 1.48(2) . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 C75 1.37(2) . ?
C68 C69 1.38(2) . ?
C69 C71 1.38(2) . ?
C69 C70 1.52(2) . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C71 C72 1.45(2) . ?
C71 H71 0.9300 . ?
C72 C74 1.31(2) . ?
C72 C73 1.50(2) . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C74 C75 1.46(2) . ?
C74 H74 0.9300 . ?
C75 C76 1.42(3) . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C77 C84 1.37(2) . ?
C77 C78 1.39(2) . ?
C78 C80 1.39(2) . ?
C78 C79 1.51(2) . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
C80 C81 1.47(2) . ?
C80 H80 0.9300 . ?
C81 C83 1.30(2) . ?
C81 C82 1.52(2) . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9600 . ?
C83 C84 1.39(2) . ?
C83 H83 0.9300 . ?
C84 C85 1.57(2) . ?
C85 H85A 0.9600 . ?
C85 H85B 0.9600 . ?
C85 H85C 0.9600 . ?
C86 C93 1.37(2) . ?
C86 C87 1.41(2) . ?
C87 C89 1.42(2) . ?
C87 C88 1.47(2) . ?
C88 H88A 0.9600 . ?
C88 H88B 0.9600 . ?
C88 H88C 0.9600 . ?
C89 C90 1.36(2) . ?
C89 H89 0.9300 . ?
C90 C92 1.35(2) . ?
C90 C91 1.50(2) . ?
C91 H91A 0.9600 . ?
C91 H91B 0.9600 . ?
C91 H91C 0.9600 . ?
C92 C93 1.39(2) . ?
C92 H92 0.9300 . ?
C93 C94 1.58(2) . ?
C94 H94A 0.9600 . ?
C94 H94B 0.9600 . ?
C94 H94C 0.9600 . ?
C95 C96 1.35(2) . ?
C95 C102 1.46(2) . ?
C96 C98 1.45(3) . ?
C96 C97 1.47(2) . ?
C97 H97A 0.9600 . ?
C97 H97B 0.9600 . ?
C97 H97C 0.9600 . ?
C98 C99 1.38(3) . ?
C98 H98 0.9300 . ?
C99 C101 1.33(2) . ?
C99 C100 1.52(2) . ?
C100 H10A 0.9600 . ?
C100 H10B 0.9600 . ?
C100 H10C 0.9600 . ?
C101 C102 1.37(2) . ?
C101 H101 0.9300 . ?
C102 C103 1.47(3) . ?
C103 H10D 0.9600 . ?
C103 H10E 0.9600 . ?
C103 H10F 0.9600 . ?
C104 C105 1.3900 . ?
C104 C109 1.3900 . ?
C105 C106 1.3900 . ?
C105 C110 1.57(2) . ?
C106 C107 1.3900 . ?
C106 H106 0.9300 . ?
C107 C108 1.3900 . ?
C107 C111 1.48(4) . ?
C108 C109 1.3900 . ?
C108 H108 0.9300 . ?
C109 C112 1.49(2) . ?
C110 H11D 0.9600 . ?
C110 H11E 0.9600 . ?
C110 H11F 0.9600 . ?
C111 H11G 0.9600 . ?
C111 H11H 0.9600 . ?
C111 H11I 0.9600 . ?
C112 H11A 0.9600 . ?
C112 H11B 0.9600 . ?
C112 H11C 0.9600 . ?
Cl1 Sb1 2.349(4) . ?
Cl2 Sb1 2.375(5) . ?
Cl3 Sb1 2.323(4) . ?
Cl4 Sb1 2.375(5) . ?
Cl5 Sb1 2.372(5) . ?
Cl6 Sb1 2.360(5) . ?
Cl7 Sb2 2.353(5) . ?
Cl8 Sb2 2.366(4) . ?
Cl9 Sb2 2.364(4) . ?
Cl10 Sb2 2.370(4) . ?
Cl11 Sb2 2.383(4) . ?
Cl12 Sb2 2.359(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C40 C1 C2 123.8(14) . . ?
C40 C1 S1 126.4(11) . . ?
C2 C1 S1 109.5(11) . . ?
C3 C2 C1 113.5(15) . . ?
C3 C2 H2 123.3 . . ?
C1 C2 H2 123.3 . . ?
C2 C3 C4 118.4(15) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 H3 120.8 . . ?
C5 C4 C3 131.0(14) . . ?
C5 C4 S1 125.0(11) . . ?
C3 C4 S1 103.9(12) . . ?
C4 C5 C6 121.9(13) . . ?
C4 C5 C41 118.6(13) . . ?
C6 C5 C41 119.5(13) . . ?
N1 C6 C5 120.0(13) . . ?
N1 C6 C7 104.6(12) . . ?
C5 C6 C7 135.0(16) . . ?
C8 C7 C6 109.9(15) . . ?
C8 C7 H7 125.1 . . ?
C6 C7 H7 125.1 . . ?
C7 C8 C9 108.5(13) . . ?
C7 C8 H8 125.7 . . ?
C9 C8 H8 125.7 . . ?
C10 C9 N1 124.5(13) . . ?
C10 C9 C8 132.4(13) . . ?
N1 C9 C8 102.8(12) . . ?
C9 C10 C11 128.7(14) . . ?
C9 C10 C50 114.8(12) . . ?
C11 C10 C50 116.3(14) . . ?
C12 C11 C10 130.4(14) . . ?
C12 C11 S2 109.8(11) . . ?
C10 C11 S2 119.9(11) . . ?
C11 C12 C13 114.9(13) . . ?
C11 C12 H12 122.6 . . ?
C13 C12 H12 122.6 . . ?
C12 C13 C14 114.0(13) . . ?
C12 C13 H13 123.0 . . ?
C14 C13 H13 123.0 . . ?
C13 C14 C15 124.2(14) . . ?
C13 C14 S2 110.1(11) . . ?
C15 C14 S2 125.8(11) . . ?
C16 C15 C14 121.7(13) . . ?
C16 C15 C59 121.1(12) . . ?
C14 C15 C59 116.8(13) . . ?
N2 C16 C17 107.1(12) . . ?
N2 C16 C15 122.6(14) . . ?
C17 C16 C15 130.3(13) . . ?
C18 C17 C16 106.8(13) . . ?
C18 C17 H17 126.6 . . ?
C16 C17 H17 126.6 . . ?
C17 C18 C19 109.7(14) . . ?
C17 C18 H18 125.2 . . ?
C19 C18 H18 125.2 . . ?
N2 C19 C18 106.6(13) . . ?
N2 C19 C20 123.4(13) . . ?
C18 C19 C20 129.9(14) . . ?
C21 C20 C19 122.1(13) . . ?
C21 C20 C68 118.2(12) . . ?
C19 C20 C68 119.5(12) . . ?
C20 C21 C22 120.7(13) . . ?
C20 C21 S3 129.2(11) . . ?
C22 C21 S3 110.0(11) . . ?
C23 C22 C21 111.4(13) . . ?
C23 C22 H22 124.3 . . ?
C21 C22 H22 124.3 . . ?
C22 C23 C24 119.5(14) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C25 C24 C23 128.1(14) . . ?
C25 C24 S3 125.1(11) . . ?
C23 C24 S3 106.3(11) . . ?
C24 C25 C77 115.9(12) . . ?
C24 C25 C26 123.3(13) . . ?
C77 C25 C26 120.6(13) . . ?
N3 C26 C27 108.3(12) . . ?
N3 C26 C25 122.5(13) . . ?
C27 C26 C25 129.0(14) . . ?
C28 C27 C26 107.9(13) . . ?
C28 C27 H27 126.1 . . ?
C26 C27 H27 126.1 . . ?
C27 C28 C29 109.6(12) . . ?
C27 C28 H28 125.2 . . ?
C29 C28 H28 125.2 . . ?
N3 C29 C30 121.7(13) . . ?
N3 C29 C28 103.9(12) . . ?
C30 C29 C28 134.4(13) . . ?
C29 C30 C31 122.1(13) . . ?
C29 C30 C86 119.2(13) . . ?
C31 C30 C86 118.7(14) . . ?
C32 C31 C30 124.6(13) . . ?
C32 C31 S4 110.3(9) . . ?
C30 C31 S4 125.0(11) . . ?
C33 C32 C31 113.8(13) . . ?
C33 C32 H32 123.1 . . ?
C31 C32 H32 123.1 . . ?
C32 C33 C34 113.8(14) . . ?
C32 C33 H33 123.1 . . ?
C34 C33 H33 123.1 . . ?
C33 C34 C35 125.5(14) . . ?
C33 C34 S4 110.1(11) . . ?
C35 C34 S4 124.5(12) . . ?
C36 C35 C34 123.2(15) . . ?
C36 C35 C95 117.7(12) . . ?
C34 C35 C95 119.1(15) . . ?
N4 C36 C37 105.2(12) . . ?
N4 C36 C35 123.6(12) . . ?
C37 C36 C35 131.2(13) . . ?
C38 C37 C36 108.7(14) . . ?
C38 C37 H37 125.6 . . ?
C36 C37 H37 125.6 . . ?
C37 C38 C39 105.0(15) . . ?
C37 C38 H38 127.5 . . ?
C39 C38 H38 127.5 . . ?
N4 C39 C38 111.2(15) . . ?
N4 C39 C40 120.4(15) . . ?
C38 C39 C40 128.2(15) . . ?
C1 C40 C39 123.6(14) . . ?
C1 C40 C104 119.6(12) . . ?
C39 C40 C104 116.6(13) . . ?
C48 C41 C42 121.4(14) . . ?
C48 C41 C5 119.5(13) . . ?
C42 C41 C5 118.7(13) . . ?
C44 C42 C41 117.6(16) . . ?
C44 C42 C43 119.7(15) . . ?
C41 C42 C43 122.7(14) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 C45 120.9(17) . . ?
C42 C44 H44 119.5 . . ?
C45 C44 H44 119.5 . . ?
C44 C45 C47 120.5(16) . . ?
C44 C45 C46 121.4(16) . . ?
C47 C45 C46 118.0(17) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 C45 119.5(17) . . ?
C48 C47 H47 120.2 . . ?
C45 C47 H47 120.2 . . ?
C47 C48 C41 120.0(15) . . ?
C47 C48 C49 120.3(15) . . ?
C41 C48 C49 119.7(14) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C57 C50 C51 122.2(14) . . ?
C57 C50 C10 121.3(13) . . ?
C51 C50 C10 116.4(13) . . ?
C53 C51 C50 112.5(14) . . ?
C53 C51 C52 121.8(14) . . ?
C50 C51 C52 125.7(14) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 C51 123.3(15) . . ?
C54 C53 H53 118.4 . . ?
C51 C53 H53 118.4 . . ?
C56 C54 C53 119.4(16) . . ?
C56 C54 C55 123.9(16) . . ?
C53 C54 C55 116.7(14) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 C57 121.2(16) . . ?
C54 C56 H56 119.4 . . ?
C57 C56 H56 119.4 . . ?
C50 C57 C56 121.3(15) . . ?
C50 C57 C58 123.7(14) . . ?
C56 C57 C58 114.7(16) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C60 C59 C66 122.4(15) . . ?
C60 C59 C15 122.9(15) . . ?
C66 C59 C15 114.6(16) . . ?
C59 C60 C62 118.0(16) . . ?
C59 C60 C61 119.5(15) . . ?
C62 C60 C61 122.6(17) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C63 C62 C60 121.2(18) . . ?
C63 C62 H62 119.4 . . ?
C60 C62 H62 119.4 . . ?
C65 C63 C62 117.7(17) . . ?
C65 C63 C64 127(2) . . ?
C62 C63 C64 115.3(19) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 C66 125.7(19) . . ?
C63 C65 H65 117.2 . . ?
C66 C65 H65 117.2 . . ?
C65 C66 C59 115.0(17) . . ?
C65 C66 C67 123.0(17) . . ?
C59 C66 C67 122.0(16) . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C75 C68 C69 121.1(14) . . ?
C75 C68 C20 118.8(14) . . ?
C69 C68 C20 119.9(13) . . ?
C68 C69 C71 121.9(15) . . ?
C68 C69 C70 122.2(14) . . ?
C71 C69 C70 115.9(16) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 C72 119.1(17) . . ?
C69 C71 H71 120.4 . . ?
C72 C71 H71 120.4 . . ?
C74 C72 C71 116.1(18) . . ?
C74 C72 C73 126.1(19) . . ?
C71 C72 C73 117.9(17) . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C72 C74 C75 127(2) . . ?
C72 C74 H74 116.5 . . ?
C75 C74 H74 116.5 . . ?
C68 C75 C76 122.4(16) . . ?
C68 C75 C74 114.7(18) . . ?
C76 C75 C74 122.8(18) . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C84 C77 C78 119.1(14) . . ?
C84 C77 C25 121.3(14) . . ?
C78 C77 C25 119.3(14) . . ?
C77 C78 C80 121.3(16) . . ?
C77 C78 C79 123.5(14) . . ?
C80 C78 C79 115.0(16) . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C78 C80 C81 118.0(18) . . ?
C78 C80 H80 121.0 . . ?
C81 C80 H80 121.0 . . ?
C83 C81 C80 117.3(16) . . ?
C83 C81 C82 127.3(18) . . ?
C80 C81 C82 115.5(16) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 C84 125.3(18) . . ?
C81 C83 H83 117.4 . . ?
C84 C83 H83 117.4 . . ?
C77 C84 C83 119.0(16) . . ?
C77 C84 C85 122.2(15) . . ?
C83 C84 C85 118.7(15) . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C93 C86 C87 119.8(14) . . ?
C93 C86 C30 120.3(13) . . ?
C87 C86 C30 119.8(15) . . ?
C86 C87 C89 117.9(17) . . ?
C86 C87 C88 123.9(16) . . ?
C89 C87 C88 118.0(15) . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C90 C89 C87 120.6(15) . . ?
C90 C89 H89 119.7 . . ?
C87 C89 H89 119.7 . . ?
C92 C90 C89 120.1(15) . . ?
C92 C90 C91 121.1(16) . . ?
C89 C90 C91 118.8(14) . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C90 C92 C93 121.4(17) . . ?
C90 C92 H92 119.3 . . ?
C93 C92 H92 119.3 . . ?
C86 C93 C92 119.7(15) . . ?
C86 C93 C94 122.4(13) . . ?
C92 C93 C94 117.2(15) . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C96 C95 C35 118.2(14) . . ?
C96 C95 C102 119.8(16) . . ?
C35 C95 C102 122.0(16) . . ?
C95 C96 C98 120.0(16) . . ?
C95 C96 C97 123.7(16) . . ?
C98 C96 C97 116(2) . . ?
C96 C97 H97A 109.5 . . ?
C96 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C96 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C99 C98 C96 119.4(19) . . ?
C99 C98 H98 120.3 . . ?
C96 C98 H98 120.3 . . ?
C101 C99 C98 118.7(18) . . ?
C101 C99 C100 119.7(18) . . ?
C98 C99 C100 122(2) . . ?
C99 C100 H10A 109.5 . . ?
C99 C100 H10B 109.5 . . ?
H10A C100 H10B 109.5 . . ?
C99 C100 H10C 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C99 C101 C102 126.2(17) . . ?
C99 C101 H101 116.9 . . ?
C102 C101 H101 116.9 . . ?
C101 C102 C95 115.7(18) . . ?
C101 C102 C103 127.4(17) . . ?
C95 C102 C103 116.9(17) . . ?
C102 C103 H10D 109.5 . . ?
C102 C103 H10E 109.5 . . ?
H10D C103 H10E 109.5 . . ?
C102 C103 H10F 109.5 . . ?
H10D C103 H10F 109.5 . . ?
H10E C103 H10F 109.5 . . ?
C105 C104 C109 120.0 . . ?
C105 C104 C40 119.7(11) . . ?
C109 C104 C40 120.3(11) . . ?
C106 C105 C104 120.0 . . ?
C106 C105 C110 119.3(12) . . ?
C104 C105 C110 120.6(12) . . ?
C105 C106 C107 120.0 . . ?
C105 C106 H106 120.0 . . ?
C107 C106 H106 120.0 . . ?
C106 C107 C108 120.0 . . ?
C106 C107 C111 114(2) . . ?
C108 C107 C111 126(2) . . ?
C109 C108 C107 120.0 . . ?
C109 C108 H108 120.0 . . ?
C107 C108 H108 120.0 . . ?
C108 C109 C104 120.0 . . ?
C108 C109 C112 120.9(13) . . ?
C104 C109 C112 119.0(13) . . ?
C105 C110 H11D 109.5 . . ?
C105 C110 H11E 109.5 . . ?
H11D C110 H11E 109.5 . . ?
C105 C110 H11F 109.5 . . ?
H11D C110 H11F 109.5 . . ?
H11E C110 H11F 109.5 . . ?
C107 C111 H11G 109.5 . . ?
C107 C111 H11H 109.5 . . ?
H11G C111 H11H 109.5 . . ?
C107 C111 H11I 109.5 . . ?
H11G C111 H11I 109.5 . . ?
H11H C111 H11I 109.5 . . ?
C109 C112 H11A 109.5 . . ?
C109 C112 H11B 109.5 . . ?
H11A C112 H11B 109.5 . . ?
C109 C112 H11C 109.5 . . ?
H11A C112 H11C 109.5 . . ?
H11B C112 H11C 109.5 . . ?
C6 N1 C9 114.0(12) . . ?
C19 N2 C16 109.6(12) . . ?
C26 N3 C29 110.4(12) . . ?
C39 N4 C36 109.7(13) . . ?
C1 S1 C4 94.6(7) . . ?
C14 S2 C11 91.2(7) . . ?
C21 S3 C24 92.7(7) . . ?
C34 S4 C31 91.9(6) . . ?
Cl3 Sb1 Cl1 179.6(2) . . ?
Cl3 Sb1 Cl6 89.12(18) . . ?
Cl1 Sb1 Cl6 91.22(17) . . ?
Cl3 Sb1 Cl5 90.6(2) . . ?
Cl1 Sb1 Cl5 89.03(19) . . ?
Cl6 Sb1 Cl5 179.7(2) . . ?
Cl3 Sb1 Cl4 89.81(16) . . ?
Cl1 Sb1 Cl4 89.96(15) . . ?
Cl6 Sb1 Cl4 90.35(18) . . ?
Cl5 Sb1 Cl4 89.4(2) . . ?
Cl3 Sb1 Cl2 90.47(16) . . ?
Cl1 Sb1 Cl2 89.76(16) . . ?
Cl6 Sb1 Cl2 88.62(19) . . ?
Cl5 Sb1 Cl2 91.6(2) . . ?
Cl4 Sb1 Cl2 178.93(19) . . ?
Cl7 Sb2 Cl12 90.8(2) . . ?
Cl7 Sb2 Cl9 91.1(2) . . ?
Cl12 Sb2 Cl9 178.08(18) . . ?
Cl7 Sb2 Cl8 179.6(2) . . ?
Cl12 Sb2 Cl8 88.83(18) . . ?
Cl9 Sb2 Cl8 89.26(16) . . ?
Cl7 Sb2 Cl10 89.62(17) . . ?
Cl12 Sb2 Cl10 90.29(16) . . ?
Cl9 Sb2 Cl10 89.92(14) . . ?
Cl8 Sb2 Cl10 90.38(15) . . ?
Cl7 Sb2 Cl11 89.36(17) . . ?
Cl12 Sb2 Cl11 89.94(17) . . ?
Cl9 Sb2 Cl11 89.88(15) . . ?
Cl8 Sb2 Cl11 90.64(15) . . ?
Cl10 Sb2 Cl11 178.96(17) . . ?

_refine_diff_density_max         2.288
_refine_diff_density_min         -0.923
_refine_diff_density_rms         0.226


