# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_140806_pthelicene-tBu_2
_database_code_depnum_ccdc_archive 'CCDC 1415094'
_audit_update_record             
;
2015-07-24 deposited with the CCDC.
2015-10-02 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C40 H46 N2 S2'
_chemical_formula_moiety         'C40 H46 N2 S2'
_chemical_formula_weight         618.94
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   9.4905(3)
_cell_length_b                   13.4085(4)
_cell_length_c                   15.1433(5)
_cell_angle_alpha                77.1900(17)
_cell_angle_beta                 87.7430(19)
_cell_angle_gamma                74.9540(18)
_cell_volume                     1814.32(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13098
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      71.56
_cell_measurement_temperature    213
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.133
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             664.00
_exptl_absorpt_coefficient_mu    1.533
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.661
_exptl_absorpt_correction_T_max  0.970

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      213
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.000
_diffrn_reflns_number            28881
_diffrn_reflns_av_R_equivalents  0.1360
_diffrn_reflns_theta_max         60.00
_diffrn_reflns_theta_full        60.00
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             5343
_reflns_number_gt                1826
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.1141
_refine_ls_wR_factor_ref         0.3942
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         5341
_refine_ls_number_parameters     581
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.420
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.3331 0.5567
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.4319(3) 0.35296(18) 0.03634(15) 0.0847(9) Uani 1.0 2 d . . .
S2 S 0.1239(3) -0.0594(2) 0.37373(16) 0.0905(10) Uani 1.0 2 d . . .
N1 N 0.4313(8) 0.1814(6) 0.2041(5) 0.080(2) Uani 1.0 2 d . . .
N2 N 0.2972(8) 0.0216(6) 0.2167(5) 0.076(2) Uani 1.0 2 d . . .
C1 C 0.5684(11) 0.3044(7) 0.1226(6) 0.073(3) Uani 1.0 2 d . . .
C2 C 0.6863(12) 0.3481(8) 0.1157(7) 0.085(3) Uani 1.0 2 d . . .
C3 C 0.7908(12) 0.3189(8) 0.1840(8) 0.084(3) Uani 1.0 2 d . . .
C4 C 0.7791(11) 0.2388(8) 0.2567(7) 0.086(3) Uani 1.0 2 d . . .
C5 C 0.6632(11) 0.1934(7) 0.2625(6) 0.077(3) Uani 1.0 2 d . . .
C6 C 0.5520(10) 0.2258(7) 0.1984(6) 0.071(3) Uani 1.0 2 d . . .
C7 C 0.3696(9) 0.1686(7) 0.1251(6) 0.066(3) Uani 1.0 2 d . . .
C8 C 0.3063(10) 0.0860(8) 0.1314(6) 0.075(3) Uani 1.0 2 d . . .
C9 C 0.2396(10) 0.0755(6) 0.0554(6) 0.072(3) Uani 1.0 2 d . . .
C10 C 0.2394(9) 0.1459(7) -0.0291(6) 0.069(3) Uani 1.0 2 d . . .
C11 C 0.3063(10) 0.2274(7) -0.0338(6) 0.077(3) Uani 1.0 2 d . . .
C12 C 0.3653(9) 0.2417(6) 0.0429(6) 0.068(3) Uani 1.0 2 d . . .
C13 C 0.2282(10) -0.1356(8) 0.3017(6) 0.078(3) Uani 1.0 2 d . . .
C14 C 0.2411(11) -0.2438(9) 0.3167(6) 0.086(3) Uani 1.0 2 d . . .
C15 C 0.3138(10) -0.3049(9) 0.2591(7) 0.082(3) Uani 1.0 2 d . . .
C16 C 0.3845(11) -0.2579(8) 0.1879(7) 0.087(3) Uani 1.0 2 d . . .
C17 C 0.3827(9) -0.1536(8) 0.1733(6) 0.074(3) Uani 1.0 2 d . . .
C18 C 0.3051(10) -0.0866(8) 0.2276(7) 0.078(3) Uani 1.0 2 d . . .
C19 C 0.2973(11) 0.0649(8) 0.2920(6) 0.078(3) Uani 1.0 2 d . . .
C20 C 0.3707(10) 0.1436(8) 0.2880(6) 0.073(3) Uani 1.0 2 d . . .
C21 C 0.3712(9) 0.1886(7) 0.3624(6) 0.078(3) Uani 1.0 2 d . . .
C22 C 0.3111(10) 0.1520(7) 0.4451(6) 0.074(3) Uani 1.0 2 d . . .
C23 C 0.2384(10) 0.0738(8) 0.4456(6) 0.081(3) Uani 1.0 2 d . . .
C24 C 0.2275(9) 0.0338(7) 0.3716(7) 0.069(3) Uani 1.0 2 d . . .
C25 C 0.9149(12) 0.3726(9) 0.1752(8) 0.096(4) Uani 1.0 2 d . . .
C26 C 0.998(3) 0.352(3) 0.0837(18) 0.181(10) Uani 1.0 2 d . . .
C27 C 0.8640(16) 0.4879(11) 0.1689(12) 0.119(5) Uani 1.0 2 d . . .
C28 C 1.0243(18) 0.3232(14) 0.2524(14) 0.147(8) Uani 1.0 2 d . . .
C29 C 0.1609(11) 0.1330(8) -0.1100(6) 0.083(3) Uani 1.0 2 d . . .
C30 C 0.0010(15) 0.1416(13) -0.0902(11) 0.097(4) Uani 1.0 2 d . . .
C31 C 0.224(2) 0.0253(12) -0.1320(11) 0.110(5) Uani 1.0 2 d . . .
C32 C 0.1691(17) 0.2175(11) -0.1952(8) 0.096(4) Uani 1.0 2 d . . .
C33 C 0.3205(13) -0.4223(10) 0.2740(8) 0.098(4) Uani 1.0 2 d . . .
C34 C 0.473(2) -0.4869(13) 0.3027(16) 0.145(7) Uani 1.0 2 d . . .
C35 C 0.215(3) -0.4518(12) 0.3441(14) 0.136(7) Uani 1.0 2 d . . .
C36 C 0.281(3) -0.4433(15) 0.1844(12) 0.131(7) Uani 1.0 2 d . . .
C37 C 0.3167(12) 0.1950(8) 0.5280(6) 0.082(3) Uani 1.0 2 d . . .
C38 C 0.349(2) 0.1055(10) 0.6117(8) 0.099(4) Uani 1.0 2 d . . .
C39 C 0.1675(16) 0.2680(10) 0.5413(10) 0.109(5) Uani 1.0 2 d . . .
C40 C 0.436(3) 0.2525(16) 0.5241(13) 0.121(6) Uani 1.0 2 d . . .
H2 H 0.6956 0.3987 0.0633 0.1026 Uiso 1.0 2 calc R . .
H4 H 0.8511 0.2149 0.3029 0.1030 Uiso 1.0 2 calc R . .
H5 H 0.6600 0.1379 0.3123 0.0919 Uiso 1.0 2 calc R . .
H9 H 0.1936 0.0204 0.0602 0.0864 Uiso 1.0 2 calc R . .
H11 H 0.3115 0.2733 -0.0898 0.0924 Uiso 1.0 2 calc R . .
H14 H 0.1982 -0.2763 0.3684 0.1027 Uiso 1.0 2 calc R . .
H16 H 0.4356 -0.2986 0.1480 0.1042 Uiso 1.0 2 calc R . .
H17 H 0.4358 -0.1254 0.1248 0.0890 Uiso 1.0 2 calc R . .
H21 H 0.4135 0.2457 0.3568 0.0941 Uiso 1.0 2 calc R . .
H23 H 0.1948 0.0475 0.4995 0.0971 Uiso 1.0 2 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1.768(9) yes . .
S1 C12 1.747(10) yes . .
S2 C13 1.760(10) yes . .
S2 C24 1.774(10) yes . .
N1 C6 1.413(14) yes . .
N1 C7 1.415(13) yes . .
N1 C20 1.419(12) yes . .
N2 C8 1.398(11) yes . .
N2 C18 1.406(14) yes . .
N2 C19 1.390(13) yes . .
C1 C2 1.382(16) yes . .
C1 C6 1.410(12) yes . .
C2 C3 1.381(15) yes . .
C3 C4 1.380(14) yes . .
C3 C25 1.519(18) yes . .
C4 C5 1.381(16) yes . .
C5 C6 1.379(13) yes . .
C7 C8 1.375(15) yes . .
C7 C12 1.398(12) yes . .
C8 C9 1.386(14) yes . .
C9 C10 1.412(11) yes . .
C10 C11 1.386(15) yes . .
C10 C29 1.523(14) yes . .
C11 C12 1.380(14) yes . .
C13 C14 1.390(16) yes . .
C13 C18 1.443(13) yes . .
C14 C15 1.372(15) yes . .
C15 C16 1.368(14) yes . .
C15 C33 1.525(18) yes . .
C16 C17 1.363(15) yes . .
C17 C18 1.399(14) yes . .
C19 C20 1.398(16) yes . .
C19 C24 1.387(13) yes . .
C20 C21 1.392(15) yes . .
C21 C22 1.396(12) yes . .
C22 C23 1.395(15) yes . .
C22 C37 1.500(14) yes . .
C23 C24 1.363(15) yes . .
C25 C26 1.61(3) yes . .
C25 C27 1.477(18) yes . .
C25 C28 1.51(2) yes . .
C29 C30 1.515(18) yes . .
C29 C31 1.518(19) yes . .
C29 C32 1.531(15) yes . .
C33 C34 1.51(2) yes . .
C33 C35 1.49(3) yes . .
C33 C36 1.53(3) yes . .
C37 C38 1.519(14) yes . .
C37 C39 1.533(17) yes . .
C37 C40 1.52(3) yes . .
C2 H2 0.940 no . .
C4 H4 0.940 no . .
C5 H5 0.940 no . .
C9 H9 0.940 no . .
C11 H11 0.940 no . .
C14 H14 0.940 no . .
C16 H16 0.940 no . .
C17 H17 0.940 no . .
C21 H21 0.940 no . .
C23 H23 0.940 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C1 S1 C12 100.9(5) yes . . .
C13 S2 C24 100.1(5) yes . . .
C6 N1 C7 120.6(8) yes . . .
C6 N1 C20 122.4(8) yes . . .
C7 N1 C20 117.0(8) yes . . .
C8 N2 C18 121.6(8) yes . . .
C8 N2 C19 117.7(9) yes . . .
C18 N2 C19 120.3(7) yes . . .
S1 C1 C2 118.8(6) yes . . .
S1 C1 C6 119.7(8) yes . . .
C2 C1 C6 121.5(8) yes . . .
C1 C2 C3 121.4(9) yes . . .
C2 C3 C4 117.5(11) yes . . .
C2 C3 C25 119.5(9) yes . . .
C4 C3 C25 122.9(10) yes . . .
C3 C4 C5 120.9(9) yes . . .
C4 C5 C6 122.8(8) yes . . .
N1 C6 C1 120.7(8) yes . . .
N1 C6 C5 123.6(8) yes . . .
C1 C6 C5 115.6(9) yes . . .
N1 C7 C8 118.8(8) yes . . .
N1 C7 C12 120.9(9) yes . . .
C8 C7 C12 120.2(9) yes . . .
N2 C8 C7 118.8(9) yes . . .
N2 C8 C9 121.5(9) yes . . .
C7 C8 C9 119.3(8) yes . . .
C8 C9 C10 121.3(9) yes . . .
C9 C10 C11 118.0(9) yes . . .
C9 C10 C29 119.3(9) yes . . .
C11 C10 C29 122.6(8) yes . . .
C10 C11 C12 120.8(8) yes . . .
S1 C12 C7 120.6(8) yes . . .
S1 C12 C11 119.3(7) yes . . .
C7 C12 C11 120.1(9) yes . . .
S2 C13 C14 120.8(7) yes . . .
S2 C13 C18 120.0(8) yes . . .
C14 C13 C18 119.2(9) yes . . .
C13 C14 C15 122.7(9) yes . . .
C14 C15 C16 117.9(11) yes . . .
C14 C15 C33 122.0(10) yes . . .
C16 C15 C33 120.0(10) yes . . .
C15 C16 C17 121.7(10) yes . . .
C16 C17 C18 122.8(9) yes . . .
N2 C18 C13 118.2(9) yes . . .
N2 C18 C17 126.2(9) yes . . .
C13 C18 C17 115.6(10) yes . . .
N2 C19 C20 118.9(8) yes . . .
N2 C19 C24 123.1(10) yes . . .
C20 C19 C24 117.9(10) yes . . .
N1 C20 C19 117.7(9) yes . . .
N1 C20 C21 122.2(10) yes . . .
C19 C20 C21 119.9(9) yes . . .
C20 C21 C22 122.5(10) yes . . .
C21 C22 C23 115.3(9) yes . . .
C21 C22 C37 123.8(10) yes . . .
C23 C22 C37 120.8(8) yes . . .
C22 C23 C24 123.1(8) yes . . .
S2 C24 C19 117.8(8) yes . . .
S2 C24 C23 121.3(7) yes . . .
C19 C24 C23 120.9(10) yes . . .
C3 C25 C26 106.6(14) yes . . .
C3 C25 C27 113.0(10) yes . . .
C3 C25 C28 111.5(11) yes . . .
C26 C25 C27 108.8(13) yes . . .
C26 C25 C28 107.1(12) yes . . .
C27 C25 C28 109.6(13) yes . . .
C10 C29 C30 110.6(10) yes . . .
C10 C29 C31 111.7(9) yes . . .
C10 C29 C32 112.2(10) yes . . .
C30 C29 C31 106.7(13) yes . . .
C30 C29 C32 107.5(10) yes . . .
C31 C29 C32 107.9(10) yes . . .
C15 C33 C34 109.4(12) yes . . .
C15 C33 C35 110.7(11) yes . . .
C15 C33 C36 108.0(10) yes . . .
C34 C33 C35 110.1(13) yes . . .
C34 C33 C36 109.4(14) yes . . .
C35 C33 C36 109.2(15) yes . . .
C22 C37 C38 110.3(9) yes . . .
C22 C37 C39 109.7(10) yes . . .
C22 C37 C40 112.5(11) yes . . .
C38 C37 C39 106.9(10) yes . . .
C38 C37 C40 106.6(12) yes . . .
C39 C37 C40 110.7(12) yes . . .
C1 C2 H2 119.295 no . . .
C3 C2 H2 119.302 no . . .
C3 C4 H4 119.537 no . . .
C5 C4 H4 119.530 no . . .
C4 C5 H5 118.595 no . . .
C6 C5 H5 118.579 no . . .
C8 C9 H9 119.329 no . . .
C10 C9 H9 119.335 no . . .
C10 C11 H11 119.597 no . . .
C12 C11 H11 119.609 no . . .
C13 C14 H14 118.669 no . . .
C15 C14 H14 118.671 no . . .
C15 C16 H16 119.165 no . . .
C17 C16 H16 119.177 no . . .
C16 C17 H17 118.619 no . . .
C18 C17 H17 118.620 no . . .
C20 C21 H21 118.777 no . . .
C22 C21 H21 118.772 no . . .
C22 C23 H23 118.432 no . . .
C24 C23 H23 118.425 no . . .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C1 S1 C12 C7 29.4(7) no . . . .
C1 S1 C12 C11 -151.5(6) no . . . .
C12 S1 C1 C2 152.7(6) no . . . .
C12 S1 C1 C6 -30.1(7) no . . . .
C13 S2 C24 C19 33.5(6) no . . . .
C13 S2 C24 C23 -146.5(6) no . . . .
C24 S2 C13 C14 145.9(7) no . . . .
C24 S2 C13 C18 -32.4(7) no . . . .
C6 N1 C7 C8 149.3(7) no . . . .
C6 N1 C7 C12 -34.3(11) no . . . .
C7 N1 C6 C1 33.1(11) no . . . .
C7 N1 C6 C5 -143.9(8) no . . . .
C6 N1 C20 C19 -154.0(7) no . . . .
C6 N1 C20 C21 31.8(11) no . . . .
C20 N1 C6 C1 -149.8(7) no . . . .
C20 N1 C6 C5 33.2(12) no . . . .
C7 N1 C20 C19 23.1(10) no . . . .
C7 N1 C20 C21 -151.1(7) no . . . .
C20 N1 C7 C8 -27.9(10) no . . . .
C20 N1 C7 C12 148.5(7) no . . . .
C8 N2 C18 C13 -150.3(8) no . . . .
C8 N2 C18 C17 30.4(13) no . . . .
C18 N2 C8 C7 -147.7(8) no . . . .
C18 N2 C8 C9 39.4(11) no . . . .
C8 N2 C19 C20 -29.4(11) no . . . .
C8 N2 C19 C24 150.5(7) no . . . .
C19 N2 C8 C7 24.8(11) no . . . .
C19 N2 C8 C9 -148.1(8) no . . . .
C18 N2 C19 C20 143.2(8) no . . . .
C18 N2 C19 C24 -36.9(12) no . . . .
C19 N2 C18 C13 37.4(12) no . . . .
C19 N2 C18 C17 -141.9(9) no . . . .
S1 C1 C2 C3 175.2(6) no . . . .
S1 C1 C6 N1 3.3(11) no . . . .
S1 C1 C6 C5 -179.5(6) no . . . .
C2 C1 C6 N1 -179.6(8) no . . . .
C2 C1 C6 C5 -2.3(13) no . . . .
C6 C1 C2 C3 -2.0(14) no . . . .
C1 C2 C3 C4 4.6(15) no . . . .
C1 C2 C3 C25 -177.3(8) no . . . .
C2 C3 C4 C5 -3.0(15) no . . . .
C2 C3 C25 C26 -58.3(11) no . . . .
C2 C3 C25 C27 61.1(13) no . . . .
C2 C3 C25 C28 -174.9(9) no . . . .
C4 C3 C25 C26 119.6(10) no . . . .
C4 C3 C25 C27 -121.0(10) no . . . .
C4 C3 C25 C28 3.0(14) no . . . .
C25 C3 C4 C5 179.0(9) no . . . .
C3 C4 C5 C6 -1.4(15) no . . . .
C4 C5 C6 N1 -178.9(8) no . . . .
C4 C5 C6 C1 4.0(13) no . . . .
N1 C7 C8 N2 3.9(11) no . . . .
N1 C7 C8 C9 177.0(7) no . . . .
N1 C7 C12 S1 -1.7(11) no . . . .
N1 C7 C12 C11 179.2(7) no . . . .
C8 C7 C12 S1 174.7(7) no . . . .
C8 C7 C12 C11 -4.4(12) no . . . .
C12 C7 C8 N2 -172.5(7) no . . . .
C12 C7 C8 C9 0.6(12) no . . . .
N2 C8 C9 C10 175.0(7) no . . . .
C7 C8 C9 C10 2.1(12) no . . . .
C8 C9 C10 C11 -0.9(12) no . . . .
C8 C9 C10 C29 -178.3(7) no . . . .
C9 C10 C11 C12 -2.9(12) no . . . .
C9 C10 C29 C30 58.7(10) no . . . .
C9 C10 C29 C31 -59.9(10) no . . . .
C9 C10 C29 C32 178.8(7) no . . . .
C11 C10 C29 C30 -118.5(9) no . . . .
C11 C10 C29 C31 122.9(9) no . . . .
C11 C10 C29 C32 1.5(11) no . . . .
C29 C10 C11 C12 174.3(7) no . . . .
C10 C11 C12 S1 -173.5(7) no . . . .
C10 C11 C12 C7 5.6(12) no . . . .
S2 C13 C14 C15 175.9(7) no . . . .
S2 C13 C18 N2 1.7(12) no . . . .
S2 C13 C18 C17 -178.9(6) no . . . .
C14 C13 C18 N2 -176.5(8) no . . . .
C14 C13 C18 C17 2.9(13) no . . . .
C18 C13 C14 C15 -5.8(14) no . . . .
C13 C14 C15 C16 4.6(14) no . . . .
C13 C14 C15 C33 -176.9(8) no . . . .
C14 C15 C16 C17 -0.5(14) no . . . .
C14 C15 C33 C34 -109.5(10) no . . . .
C14 C15 C33 C35 11.9(14) no . . . .
C14 C15 C33 C36 131.5(10) no . . . .
C16 C15 C33 C34 68.9(12) no . . . .
C16 C15 C33 C35 -169.6(9) no . . . .
C16 C15 C33 C36 -50.1(12) no . . . .
C33 C15 C16 C17 -179.0(9) no . . . .
C15 C16 C17 C18 -2.3(14) no . . . .
C16 C17 C18 N2 -179.6(8) no . . . .
C16 C17 C18 C13 1.0(13) no . . . .
N2 C19 C20 N1 5.1(11) no . . . .
N2 C19 C20 C21 179.5(6) no . . . .
N2 C19 C24 S2 -4.2(11) no . . . .
N2 C19 C24 C23 175.9(7) no . . . .
C20 C19 C24 S2 175.7(6) no . . . .
C20 C19 C24 C23 -4.2(11) no . . . .
C24 C19 C20 N1 -174.8(7) no . . . .
C24 C19 C20 C21 -0.4(11) no . . . .
N1 C20 C21 C22 179.7(7) no . . . .
C19 C20 C21 C22 5.6(12) no . . . .
C20 C21 C22 C23 -5.8(11) no . . . .
C20 C21 C22 C37 176.7(7) no . . . .
C21 C22 C23 C24 1.0(12) no . . . .
C21 C22 C37 C38 -139.0(8) no . . . .
C21 C22 C37 C39 103.5(10) no . . . .
C21 C22 C37 C40 -20.1(11) no . . . .
C23 C22 C37 C38 43.6(11) no . . . .
C23 C22 C37 C39 -73.9(9) no . . . .
C23 C22 C37 C40 162.5(7) no . . . .
C37 C22 C23 C24 178.6(7) no . . . .
C22 C23 C24 S2 -175.9(7) no . . . .
C22 C23 C24 C19 4.0(12) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
S1 N1 3.026(7) no . .
S2 N2 3.002(8) no . .
N1 N2 2.732(13) no . .
C1 C4 2.741(13) no . .
C1 C7 2.937(15) no . .
C2 C5 2.729(13) no . .
C2 C26 2.99(3) no . .
C2 C27 3.07(3) no . .
C3 C6 2.838(16) no . .
C4 C26 3.60(3) no . .
C4 C27 3.593(18) no . .
C4 C28 2.83(3) no . .
C5 C20 3.011(15) no . .
C5 C21 3.114(13) no . .
C6 C12 2.938(14) no . .
C6 C21 2.987(13) no . .
C7 C10 2.794(14) no . .
C7 C19 2.756(12) no . .
C8 C11 2.784(12) no . .
C8 C17 3.028(14) no . .
C8 C20 2.787(15) no . .
C9 C12 2.757(13) no . .
C9 C17 3.172(11) no . .
C9 C18 2.970(12) no . .
C9 C30 3.044(18) no . .
C9 C31 3.08(2) no . .
C11 C30 3.58(2) no . .
C11 C32 2.858(17) no . .
C13 C16 2.765(14) no . .
C13 C19 2.900(16) no . .
C14 C17 2.726(13) no . .
C14 C34 3.474(19) no . .
C14 C35 2.80(3) no . .
C15 C18 2.838(16) no . .
C16 C34 3.093(18) no . .
C16 C36 2.91(3) no . .
C18 C24 2.955(15) no . .
C19 C22 2.840(15) no . .
C20 C23 2.744(12) no . .
C21 C24 2.741(14) no . .
C21 C39 3.465(17) no . .
C21 C40 2.90(3) no . .
C23 C38 2.918(18) no . .
C23 C39 3.165(18) no . .
C11 C26 3.59(3) no . 1_455
C12 C26 3.50(3) no . 1_455
C20 C28 3.515(17) no . 1_455
C21 C28 3.590(18) no . 1_455
C26 C11 3.59(3) no . 1_655
C26 C12 3.50(3) no . 1_655
C28 C20 3.515(17) no . 1_655
C28 C21 3.590(18) no . 1_655
S1 H2 2.7923 no . .
S1 H11 2.7938 no . .
S2 H14 2.8285 no . .
S2 H23 2.8195 no . .
N1 H5 2.6336 no . .
N1 H21 2.6271 no . .
N2 H9 2.6054 no . .
N2 H17 2.6975 no . .
C1 H5 3.2151 no . .
C2 H4 3.2138 no . .
C3 H5 3.2387 no . .
C4 H2 3.2117 no . .
C5 H21 2.7319 no . .
C6 H2 3.2764 no . .
C6 H4 3.2594 no . .
C6 H21 2.7221 no . .
C7 H9 3.2283 no . .
C7 H11 3.2526 no . .
C8 H17 2.8033 no . .
C9 H11 3.2516 no . .
C9 H17 2.8496 no . .
C11 H9 3.2466 no . .
C13 H17 3.2618 no . .
C14 H16 3.1984 no . .
C15 H17 3.2192 no . .
C16 H14 3.1938 no . .
C17 H9 2.8092 no . .
C18 H9 2.7221 no . .
C18 H14 3.2878 no . .
C18 H16 3.2612 no . .
C19 H21 3.2543 no . .
C19 H23 3.2291 no . .
C20 H5 2.7632 no . .
C21 H5 2.7653 no . .
C21 H23 3.2118 no . .
C23 H21 3.2122 no . .
C25 H2 2.6388 no . .
C25 H4 2.7080 no . .
C26 H2 2.7897 no . .
C27 H2 2.9291 no . .
C28 H4 2.4586 no . .
C29 H9 2.6674 no . .
C29 H11 2.7131 no . .
C30 H9 2.8839 no . .
C31 H9 2.9019 no . .
C32 H11 2.4811 no . .
C33 H14 2.6744 no . .
C33 H16 2.6370 no . .
C34 H16 2.9937 no . .
C35 H14 2.4252 no . .
C36 H16 2.6767 no . .
C37 H21 2.7167 no . .
C37 H23 2.6526 no . .
C38 H23 2.6450 no . .
C39 H21 3.5832 no . .
C39 H23 3.1027 no . .
C40 H21 2.5736 no . .
H4 H5 2.2941 no . .
H5 H21 2.5625 no . .
H9 H17 2.6566 no . .
H16 H17 2.2715 no . .
S1 H2 3.2638 no . 2_665
S1 H16 3.1714 no . 2_655
S2 H23 3.5053 no . 2_556
C10 H17 3.3259 no . 2_655
C11 H16 3.1712 no . 2_655
C11 H17 2.9314 no . 2_655
C12 H16 3.4428 no . 2_655
C12 H17 3.5068 no . 2_655
C16 H11 3.1716 no . 2_655
C17 H11 3.2846 no . 2_655
C27 H11 3.1863 no . 2_665
C30 H9 3.1483 no . 2_555
C38 H5 3.2326 no . 2_656
H2 S1 3.2638 no . 2_665
H5 C38 3.2326 no . 2_656
H5 H23 3.4050 no . 2_656
H9 C30 3.1483 no . 2_555
H11 C16 3.1716 no . 2_655
H11 C17 3.2846 no . 2_655
H11 C27 3.1863 no . 2_665
H11 H16 2.6029 no . 2_655
H11 H17 2.8036 no . 2_655
H16 S1 3.1714 no . 2_655
H16 C11 3.1712 no . 2_655
H16 C12 3.4428 no . 2_655
H16 H11 2.6029 no . 2_655
H17 C10 3.3259 no . 2_655
H17 C11 2.9314 no . 2_655
H17 C12 3.5068 no . 2_655
H17 H11 2.8036 no . 2_655
H23 S2 3.5053 no . 2_556
H23 H5 3.4050 no . 2_656

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_150120_pt2helSbCl6________
_database_code_depnum_ccdc_archive 'CCDC 1415095'
_audit_update_record             
;
2015-07-24 deposited with the CCDC.
2015-10-02 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C41 H48 Cl8 N2 S2 Sb'
_chemical_formula_moiety         'C41 H48 Cl8 N2 S2 Sb'
_chemical_formula_weight         1038.34
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   11.982(4)
_cell_length_b                   15.925(6)
_cell_length_c                   24.598(9)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.150(6)
_cell_angle_gamma                90.0000
_cell_volume                     4694(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17763
_cell_measurement_theta_min      3.05
_cell_measurement_theta_max      23.78
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2108.00
_exptl_absorpt_coefficient_mu    1.162
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.623
_exptl_absorpt_correction_T_max  0.944

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      123
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            27131
_diffrn_reflns_av_R_equivalents  0.0697
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_full        23.26
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             6718
_reflns_number_gt                5312
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.1013
_refine_ls_wR_factor_ref         0.3008
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         6718
_refine_ls_number_parameters     487
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1709P)²+115.2633P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         9.060
_refine_diff_density_min         -1.190
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Sb Sb -0.5866 1.5461
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.77441(7) 0.45541(5) 0.79469(3) 0.0190(4) Uani 1.0 4 d . . .
Cl2 Cl 0.8940(3) 0.3793(2) 0.85411(12) 0.0268(8) Uani 1.0 4 d . . .
Cl3 Cl 0.5784(7) 0.1435(6) 1.0621(4) 0.116(3) Uani 1.0 4 d . . .
Cl5 Cl 0.7278(3) 0.3280(2) 0.75059(14) 0.0294(8) Uani 1.0 4 d . . .
Cl6 Cl 0.8280(3) 0.5833(2) 0.83695(14) 0.0318(9) Uani 1.0 4 d . . .
Cl7 Cl 0.9232(3) 0.4735(2) 0.73223(13) 0.0267(8) Uani 1.0 4 d . . .
Cl8 Cl 0.6517(3) 0.5281(2) 0.73519(14) 0.0287(8) Uani 1.0 4 d . . .
Cl9 Cl 0.6276(3) 0.4383(3) 0.85716(14) 0.0350(9) Uani 1.0 4 d . . .
Cl10 Cl 0.6519(7) -0.0087(6) 1.0131(6) 0.156(5) Uani 1.0 4 d . . .
S4 S 1.2018(3) 0.1262(2) 0.87641(12) 0.0218(8) Uani 1.0 4 d . . .
S58 S 0.5514(3) 0.1202(2) 0.85164(13) 0.0238(8) Uani 1.0 4 d . . .
N11 N 0.7796(8) 0.1768(7) 0.8922(4) 0.018(3) Uani 1.0 4 d . . .
N12 N 0.9722(8) 0.1708(6) 0.8320(4) 0.015(2) Uani 1.0 4 d . . .
C14 C 1.0650(10) 0.2066(8) 0.8026(5) 0.015(3) Uani 1.0 4 d . . .
C16 C 0.9801(10) 0.1626(8) 0.8884(5) 0.014(3) Uani 1.0 4 d . . .
C17 C 0.5019(10) 0.2961(8) 0.9671(5) 0.017(3) Uani 1.0 4 d . . .
C18 C 0.7743(10) 0.1533(7) 0.8372(5) 0.015(3) Uani 1.0 4 d . . .
C19 C 1.0800(10) 0.1467(8) 0.9145(5) 0.018(3) Uani 1.0 4 d . . .
C20 C 0.8728(10) 0.1501(8) 0.8064(5) 0.017(3) Uani 1.0 4 d . . .
C21 C 1.1346(10) 0.2997(8) 0.7343(5) 0.017(3) Uani 1.0 4 d . . .
C22 C 0.8688(10) 0.1264(8) 0.7519(5) 0.018(3) Uani 1.0 4 d . . .
C23 C 0.6701(11) 0.1088(8) 0.7586(5) 0.018(3) Uani 1.0 4 d . . .
C24 C 0.8819(10) 0.1650(7) 0.9195(5) 0.015(3) Uani 1.0 4 d . . .
C25 C 0.9880(10) 0.1417(8) 1.0022(5) 0.021(3) Uani 1.0 4 d . . .
C26 C 1.2622(10) 0.2287(8) 0.7930(5) 0.020(3) Uani 1.0 4 d . . .
C27 C 0.7680(10) 0.1065(8) 0.7273(5) 0.018(3) Uani 1.0 4 d . . .
C28 C 1.1731(10) 0.1922(8) 0.8205(5) 0.019(3) Uani 1.0 4 d . . .
C29 C 0.5795(11) 0.1968(8) 0.9020(5) 0.022(3) Uani 1.0 4 d . . .
C30 C 0.6735(10) 0.1304(8) 0.8125(5) 0.020(3) Uani 1.0 4 d . . .
C31 C 1.2460(10) 0.2815(8) 0.7493(5) 0.021(3) Uani 1.0 4 d . . .
C32 C 0.8859(11) 0.1556(8) 0.9757(5) 0.021(3) Uani 1.0 4 d . . .
C33 C 0.7665(11) 0.0837(9) 0.6666(5) 0.023(3) Uani 1.0 4 d . . .
C34 C 0.6102(11) 0.3174(9) 0.9807(5) 0.025(3) Uani 1.0 4 d . . .
C35 C 0.4002(11) 0.3370(9) 0.9925(5) 0.025(3) Uani 1.0 4 d . . .
C36 C 1.3473(11) 0.3185(8) 0.7203(6) 0.023(3) Uani 1.0 4 d . . .
C37 C 0.4861(11) 0.2343(8) 0.9256(5) 0.021(3) Uani 1.0 4 d . . .
C38 C 1.0456(10) 0.2632(8) 0.7610(5) 0.016(3) Uani 1.0 4 d . . .
C39 C 1.0839(11) 0.1382(8) 0.9707(5) 0.023(3) Uani 1.0 4 d . . .
C40 C 0.4294(19) 0.383(3) 1.0435(11) 0.118(13) Uani 1.0 4 d . . .
C41 C 0.7037(10) 0.2800(8) 0.9552(5) 0.019(3) Uani 1.0 4 d . . .
C42 C 0.9953(11) 0.1329(9) 1.0640(5) 0.024(3) Uani 1.0 4 d . . .
C43 C 0.6867(10) 0.2175(8) 0.9174(5) 0.016(3) Uani 1.0 4 d . . .
C44 C 0.354(3) 0.398(3) 0.9493(11) 0.117(12) Uani 1.0 4 d . . .
C45 C 1.0505(14) 0.2180(10) 1.0851(6) 0.036(4) Uani 1.0 4 d . . .
C46 C 0.6476(12) 0.0734(11) 0.6454(6) 0.034(4) Uani 1.0 4 d . . .
C48 C 1.4175(14) 0.2452(11) 0.6959(7) 0.045(4) Uani 1.0 4 d . . .
C49 C 1.3110(13) 0.3771(13) 0.6736(9) 0.060(6) Uani 1.0 4 d . . .
C50 C 0.8242(16) 0.1539(12) 0.6350(6) 0.053(5) Uani 1.0 4 d . . .
C51 C 0.8294(13) 0.0012(11) 0.6583(7) 0.043(4) Uani 1.0 4 d . . .
C52 C 0.8827(13) 0.1216(12) 1.0902(6) 0.042(4) Uani 1.0 4 d . . .
C53 C 0.311(2) 0.2702(19) 1.0031(16) 0.132(15) Uani 1.0 4 d . . .
C54 C 1.0701(14) 0.0594(9) 1.0798(6) 0.035(4) Uani 1.0 4 d . . .
C55 C 0.599(2) 0.0402(19) 1.0666(15) 0.109(11) Uani 1.0 4 d . . .
C57 C 1.4192(13) 0.3684(11) 0.7596(7) 0.044(4) Uani 1.0 4 d . . .
H21 H 1.1209 0.3370 0.7060 0.0127 Uiso 1.0 4 calc R . .
H22 H 0.9344 0.1238 0.7318 0.0127 Uiso 1.0 4 calc R . .
H23 H 0.6021 0.0954 0.7426 0.0127 Uiso 1.0 4 calc R . .
H26 H 1.3347 0.2172 0.8045 0.0127 Uiso 1.0 4 calc R . .
H32 H 0.8204 0.1585 0.9958 0.0127 Uiso 1.0 4 calc R . .
H34 H 0.6221 0.3577 1.0074 0.0127 Uiso 1.0 4 calc R . .
H37 H 0.4146 0.2193 0.9144 0.0127 Uiso 1.0 4 calc R . .
H38 H 0.9728 0.2767 0.7511 0.0127 Uiso 1.0 4 calc R . .
H39 H 1.1525 0.1299 0.9877 0.0127 Uiso 1.0 4 calc R . .
H41 H 0.7756 0.2974 0.9639 0.0127 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Sb1 Cl2 2.377(4) yes . .
Sb1 Cl5 2.367(4) yes . .
Sb1 Cl6 2.375(4) yes . .
Sb1 Cl7 2.374(4) yes . .
Sb1 Cl8 2.373(4) yes . .
Sb1 Cl9 2.355(4) yes . .
Cl3 C55 1.67(3) yes . .
Cl10 C55 1.66(4) yes . .
S4 C19 1.767(12) yes . .
S4 C28 1.764(13) yes . .
S58 C29 1.770(13) yes . .
S58 C30 1.761(13) yes . .
N11 C18 1.404(15) yes . .
N11 C24 1.410(15) yes . .
N11 C43 1.431(15) yes . .
N12 C14 1.445(15) yes . .
N12 C16 1.396(15) yes . .
N12 C20 1.385(15) yes . .
C14 C28 1.387(17) yes . .
C14 C38 1.382(16) yes . .
C16 C19 1.380(17) yes . .
C16 C24 1.406(16) yes . .
C17 C34 1.381(18) yes . .
C17 C35 1.518(18) yes . .
C17 C37 1.430(17) yes . .
C18 C20 1.406(17) yes . .
C18 C30 1.399(17) yes . .
C19 C39 1.391(17) yes . .
C20 C22 1.394(17) yes . .
C21 C31 1.414(17) yes . .
C21 C38 1.382(17) yes . .
C22 C27 1.386(17) yes . .
C23 C27 1.406(17) yes . .
C23 C30 1.368(17) yes . .
C24 C32 1.390(17) yes . .
C25 C32 1.404(18) yes . .
C25 C39 1.388(18) yes . .
C25 C42 1.529(17) yes . .
C26 C28 1.392(17) yes . .
C26 C31 1.379(18) yes . .
C27 C33 1.536(17) yes . .
C29 C37 1.395(18) yes . .
C29 C43 1.379(17) yes . .
C31 C36 1.529(18) yes . .
C33 C46 1.524(19) yes . .
C33 C50 1.53(3) yes . .
C33 C51 1.53(3) yes . .
C34 C41 1.416(18) yes . .
C35 C40 1.50(4) yes . .
C35 C44 1.55(4) yes . .
C35 C53 1.53(3) yes . .
C36 C48 1.56(2) yes . .
C36 C49 1.54(3) yes . .
C36 C57 1.52(2) yes . .
C41 C43 1.377(17) yes . .
C42 C45 1.59(2) yes . .
C42 C52 1.51(2) yes . .
C42 C54 1.52(2) yes . .
C21 H21 0.930 no . .
C22 H22 0.930 no . .
C23 H23 0.930 no . .
C26 H26 0.930 no . .
C32 H32 0.930 no . .
C34 H34 0.930 no . .
C37 H37 0.930 no . .
C38 H38 0.930 no . .
C39 H39 0.930 no . .
C41 H41 0.930 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
Cl2 Sb1 Cl5 89.18(12) yes . . .
Cl2 Sb1 Cl6 90.36(12) yes . . .
Cl2 Sb1 Cl7 90.41(12) yes . . .
Cl2 Sb1 Cl8 178.40(12) yes . . .
Cl2 Sb1 Cl9 89.42(12) yes . . .
Cl5 Sb1 Cl6 177.69(12) yes . . .
Cl5 Sb1 Cl7 89.08(12) yes . . .
Cl5 Sb1 Cl8 89.45(12) yes . . .
Cl5 Sb1 Cl9 91.38(13) yes . . .
Cl6 Sb1 Cl7 88.65(12) yes . . .
Cl6 Sb1 Cl8 91.04(12) yes . . .
Cl6 Sb1 Cl9 90.88(13) yes . . .
Cl7 Sb1 Cl8 90.39(12) yes . . .
Cl7 Sb1 Cl9 179.51(13) yes . . .
Cl8 Sb1 Cl9 89.79(13) yes . . .
C19 S4 C28 98.3(6) yes . . .
C29 S58 C30 99.4(6) yes . . .
C18 N11 C24 117.5(10) yes . . .
C18 N11 C43 120.4(10) yes . . .
C24 N11 C43 122.0(10) yes . . .
C14 N12 C16 118.9(9) yes . . .
C14 N12 C20 121.9(10) yes . . .
C16 N12 C20 119.0(10) yes . . .
N12 C14 C28 119.7(10) yes . . .
N12 C14 C38 120.0(10) yes . . .
C28 C14 C38 119.9(11) yes . . .
N12 C16 C19 122.4(11) yes . . .
N12 C16 C24 118.9(10) yes . . .
C19 C16 C24 118.5(11) yes . . .
C34 C17 C35 123.3(11) yes . . .
C34 C17 C37 117.7(11) yes . . .
C35 C17 C37 118.9(11) yes . . .
N11 C18 C20 119.5(11) yes . . .
N11 C18 C30 121.7(11) yes . . .
C20 C18 C30 118.8(11) yes . . .
S4 C19 C16 120.3(9) yes . . .
S4 C19 C39 118.9(10) yes . . .
C16 C19 C39 120.5(11) yes . . .
N12 C20 C18 118.0(11) yes . . .
N12 C20 C22 121.9(11) yes . . .
C18 C20 C22 120.1(11) yes . . .
C31 C21 C38 121.3(11) yes . . .
C20 C22 C27 120.6(11) yes . . .
C27 C23 C30 121.0(11) yes . . .
N11 C24 C16 118.1(10) yes . . .
N11 C24 C32 121.1(11) yes . . .
C16 C24 C32 120.8(11) yes . . .
C32 C25 C39 118.0(12) yes . . .
C32 C25 C42 121.6(11) yes . . .
C39 C25 C42 120.4(11) yes . . .
C28 C26 C31 121.8(11) yes . . .
C22 C27 C23 118.8(11) yes . . .
C22 C27 C33 119.1(11) yes . . .
C23 C27 C33 122.1(11) yes . . .
S4 C28 C14 121.8(9) yes . . .
S4 C28 C26 118.6(10) yes . . .
C14 C28 C26 119.6(11) yes . . .
S58 C29 C37 115.8(10) yes . . .
S58 C29 C43 122.2(10) yes . . .
C37 C29 C43 122.1(11) yes . . .
S58 C30 C18 120.2(10) yes . . .
S58 C30 C23 118.9(10) yes . . .
C18 C30 C23 120.6(12) yes . . .
C21 C31 C26 117.3(11) yes . . .
C21 C31 C36 123.4(11) yes . . .
C26 C31 C36 119.3(11) yes . . .
C24 C32 C25 120.4(12) yes . . .
C27 C33 C46 111.5(11) yes . . .
C27 C33 C50 108.5(11) yes . . .
C27 C33 C51 109.2(11) yes . . .
C46 C33 C50 109.2(12) yes . . .
C46 C33 C51 108.8(12) yes . . .
C50 C33 C51 109.7(12) yes . . .
C17 C34 C41 122.2(12) yes . . .
C17 C35 C40 111.7(13) yes . . .
C17 C35 C44 106.1(14) yes . . .
C17 C35 C53 109.6(15) yes . . .
C40 C35 C44 110.4(19) yes . . .
C40 C35 C53 111(2) yes . . .
C44 C35 C53 107.8(19) yes . . .
C31 C36 C48 108.7(11) yes . . .
C31 C36 C49 111.0(11) yes . . .
C31 C36 C57 110.7(11) yes . . .
C48 C36 C49 108.6(13) yes . . .
C48 C36 C57 109.3(12) yes . . .
C49 C36 C57 108.5(13) yes . . .
C17 C37 C29 119.1(11) yes . . .
C14 C38 C21 119.8(11) yes . . .
C19 C39 C25 121.6(12) yes . . .
C34 C41 C43 119.1(11) yes . . .
C25 C42 C45 105.6(11) yes . . .
C25 C42 C52 112.8(11) yes . . .
C25 C42 C54 110.8(11) yes . . .
C45 C42 C52 109.5(12) yes . . .
C45 C42 C54 109.1(11) yes . . .
C52 C42 C54 109.0(12) yes . . .
N11 C43 C29 119.8(11) yes . . .
N11 C43 C41 120.4(11) yes . . .
C29 C43 C41 119.7(11) yes . . .
Cl3 C55 Cl10 118(2) yes . . .
C31 C21 H21 119.345 no . . .
C38 C21 H21 119.345 no . . .
C20 C22 H22 119.682 no . . .
C27 C22 H22 119.681 no . . .
C27 C23 H23 119.504 no . . .
C30 C23 H23 119.510 no . . .
C28 C26 H26 119.120 no . . .
C31 C26 H26 119.114 no . . .
C24 C32 H32 119.780 no . . .
C25 C32 H32 119.779 no . . .
C17 C34 H34 118.890 no . . .
C41 C34 H34 118.890 no . . .
C17 C37 H37 120.468 no . . .
C29 C37 H37 120.465 no . . .
C14 C38 H38 120.102 no . . .
C21 C38 H38 120.103 no . . .
C19 C39 H39 119.179 no . . .
C25 C39 H39 119.180 no . . .
C34 C41 H41 120.434 no . . .
C43 C41 H41 120.434 no . . .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C19 S4 C28 C14 -32.4(10) no . . . .
C19 S4 C28 C26 149.3(9) no . . . .
C28 S4 C19 C16 33.6(10) no . . . .
C28 S4 C19 C39 -152.7(9) no . . . .
C29 S58 C30 C18 31.2(10) no . . . .
C29 S58 C30 C23 -154.1(9) no . . . .
C30 S58 C29 C37 152.0(8) no . . . .
C30 S58 C29 C43 -28.5(10) no . . . .
C18 N11 C24 C16 24.3(14) no . . . .
C18 N11 C24 C32 -155.5(9) no . . . .
C24 N11 C18 C20 -23.9(15) no . . . .
C24 N11 C18 C30 154.0(10) no . . . .
C18 N11 C43 C29 34.1(15) no . . . .
C18 N11 C43 C41 -142.8(10) no . . . .
C43 N11 C18 C20 151.1(10) no . . . .
C43 N11 C18 C30 -31.0(15) no . . . .
C24 N11 C43 C29 -151.1(10) no . . . .
C24 N11 C43 C41 31.9(16) no . . . .
C43 N11 C24 C16 -150.6(10) no . . . .
C43 N11 C24 C32 29.6(16) no . . . .
C14 N12 C16 C19 -32.8(15) no . . . .
C14 N12 C16 C24 151.7(9) no . . . .
C16 N12 C14 C28 33.8(15) no . . . .
C16 N12 C14 C38 -138.1(10) no . . . .
C14 N12 C20 C18 -151.0(10) no . . . .
C14 N12 C20 C22 29.1(16) no . . . .
C20 N12 C14 C28 -150.9(10) no . . . .
C20 N12 C14 C38 37.1(15) no . . . .
C16 N12 C20 C18 24.2(15) no . . . .
C16 N12 C20 C22 -155.6(10) no . . . .
C20 N12 C16 C19 151.8(10) no . . . .
C20 N12 C16 C24 -23.7(15) no . . . .
N12 C14 C28 S4 3.6(16) no . . . .
N12 C14 C28 C26 -178.2(9) no . . . .
N12 C14 C38 C21 177.6(9) no . . . .
C28 C14 C38 C21 5.6(17) no . . . .
C38 C14 C28 S4 175.6(9) no . . . .
C38 C14 C28 C26 -6.2(17) no . . . .
N12 C16 C19 S4 -5.8(17) no . . . .
N12 C16 C19 C39 -179.4(10) no . . . .
N12 C16 C24 N11 -1.0(16) no . . . .
N12 C16 C24 C32 178.9(9) no . . . .
C19 C16 C24 N11 -176.6(10) no . . . .
C19 C16 C24 C32 3.2(16) no . . . .
C24 C16 C19 S4 169.7(9) no . . . .
C24 C16 C19 C39 -3.8(17) no . . . .
C34 C17 C35 C40 -16.3(17) no . . . .
C34 C17 C35 C44 104.1(13) no . . . .
C34 C17 C35 C53 -139.8(11) no . . . .
C35 C17 C34 C41 -178.1(10) no . . . .
C34 C17 C37 C29 1.9(17) no . . . .
C37 C17 C34 C41 -0.3(18) no . . . .
C35 C17 C37 C29 179.8(10) no . . . .
C37 C17 C35 C40 165.9(10) no . . . .
C37 C17 C35 C44 -73.7(13) no . . . .
C37 C17 C35 C53 42.4(14) no . . . .
N11 C18 C20 N12 -0.3(16) no . . . .
N11 C18 C20 C22 179.6(9) no . . . .
N11 C18 C30 S58 -6.3(16) no . . . .
N11 C18 C30 C23 179.1(10) no . . . .
C20 C18 C30 S58 171.7(9) no . . . .
C20 C18 C30 C23 -3.0(17) no . . . .
C30 C18 C20 N12 -178.2(10) no . . . .
C30 C18 C20 C22 1.6(16) no . . . .
S4 C19 C39 C25 -170.8(8) no . . . .
C16 C19 C39 C25 2.9(19) no . . . .
N12 C20 C22 C27 -179.5(10) no . . . .
C18 C20 C22 C27 0.6(17) no . . . .
C31 C21 C38 C14 -1.2(17) no . . . .
C38 C21 C31 C26 -2.6(17) no . . . .
C38 C21 C31 C36 178.5(10) no . . . .
C20 C22 C27 C23 -1.5(17) no . . . .
C20 C22 C27 C33 177.8(10) no . . . .
C27 C23 C30 S58 -172.6(9) no . . . .
C27 C23 C30 C18 2.1(18) no . . . .
C30 C23 C27 C22 0.2(17) no . . . .
C30 C23 C27 C33 -179.1(10) no . . . .
N11 C24 C32 C25 178.4(10) no . . . .
C16 C24 C32 C25 -1.4(17) no . . . .
C32 C25 C39 C19 -1.0(18) no . . . .
C39 C25 C32 C24 0.3(18) no . . . .
C32 C25 C42 C45 -106.9(13) no . . . .
C32 C25 C42 C52 12.7(17) no . . . .
C32 C25 C42 C54 135.2(12) no . . . .
C42 C25 C32 C24 178.8(10) no . . . .
C39 C25 C42 C45 71.6(14) no . . . .
C39 C25 C42 C52 -168.9(11) no . . . .
C39 C25 C42 C54 -46.4(16) no . . . .
C42 C25 C39 C19 -179.5(11) no . . . .
C28 C26 C31 C21 2.1(18) no . . . .
C28 C26 C31 C36 -179.0(10) no . . . .
C31 C26 C28 S4 -179.4(10) no . . . .
C31 C26 C28 C14 2.3(18) no . . . .
C22 C27 C33 C46 -173.7(10) no . . . .
C22 C27 C33 C50 -53.4(14) no . . . .
C22 C27 C33 C51 66.1(14) no . . . .
C23 C27 C33 C46 5.6(16) no . . . .
C23 C27 C33 C50 125.9(11) no . . . .
C23 C27 C33 C51 -114.6(12) no . . . .
S58 C29 C37 C17 179.3(8) no . . . .
S58 C29 C43 N11 0.3(16) no . . . .
S58 C29 C43 C41 177.3(8) no . . . .
C37 C29 C43 N11 179.7(10) no . . . .
C37 C29 C43 C41 -3.3(18) no . . . .
C43 C29 C37 C17 -0.1(18) no . . . .
C21 C31 C36 C48 -119.2(12) no . . . .
C21 C31 C36 C49 0.1(16) no . . . .
C21 C31 C36 C57 120.7(12) no . . . .
C26 C31 C36 C48 61.9(14) no . . . .
C26 C31 C36 C49 -178.7(10) no . . . .
C26 C31 C36 C57 -58.2(14) no . . . .
C17 C34 C41 C43 -3.1(18) no . . . .
C34 C41 C43 N11 -178.2(10) no . . . .
C34 C41 C43 C29 4.8(17) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
S4 N12 3.042(10) no . .
S58 N11 3.044(10) no . .
N11 N12 2.747(14) no . .
C14 C19 2.919(17) no . .
C14 C22 2.949(17) no . .
C14 C31 2.803(17) no . .
C16 C18 2.770(16) no . .
C16 C25 2.821(17) no . .
C16 C28 2.895(17) no . .
C17 C43 2.823(17) no . .
C18 C27 2.805(17) no . .
C18 C29 2.914(17) no . .
C19 C32 2.777(18) no . .
C20 C23 2.774(17) no . .
C20 C24 2.794(16) no . .
C20 C38 2.965(17) no . .
C21 C28 2.762(17) no . .
C21 C49 2.87(3) no . .
C22 C30 2.779(18) no . .
C22 C38 3.047(17) no . .
C22 C50 2.957(19) no . .
C22 C51 3.08(2) no . .
C23 C46 2.853(18) no . .
C23 C51 3.56(2) no . .
C24 C39 2.760(18) no . .
C24 C41 2.949(17) no . .
C26 C38 2.766(17) no . .
C26 C48 3.04(2) no . .
C26 C57 3.03(2) no . .
C29 C34 2.750(18) no . .
C30 C43 2.935(17) no . .
C32 C41 2.990(18) no . .
C32 C43 2.950(17) no . .
C32 C45 3.478(19) no . .
C32 C52 2.868(19) no . .
C34 C40 2.86(3) no . .
C34 C44 3.42(4) no . .
C37 C41 2.801(17) no . .
C37 C44 3.11(4) no . .
C37 C53 2.90(4) no . .
C39 C45 3.113(19) no . .
C39 C54 2.967(19) no . .
Cl2 N12 3.492(11) no . .
Cl2 C38 3.461(12) no . .
Cl3 C17 3.492(15) no . .
Cl3 C34 3.439(16) no . .
Cl5 C18 3.546(12) no . .
Cl5 C20 3.594(12) no . .
Cl5 C23 3.564(13) no . .
Cl5 C30 3.557(13) no . .
Cl7 C22 3.505(13) no . 2_756
Cl8 S58 3.552(5) no . 2_656
Cl8 C26 3.429(13) no . 2_756
S58 Cl8 3.552(5) no . 2_646
N12 Cl2 3.492(11) no . .
C17 Cl3 3.492(15) no . .
C18 Cl5 3.546(12) no . .
C20 Cl5 3.594(12) no . .
C22 Cl7 3.505(13) no . 2_746
C23 Cl5 3.564(13) no . .
C26 Cl8 3.429(13) no . 2_746
C30 Cl5 3.557(13) no . .
C34 Cl3 3.439(16) no . .
C38 Cl2 3.461(12) no . .
C39 C53 3.53(3) no . 1_655
C53 C39 3.53(3) no . 1_455
S4 H26 2.7893 no . .
S4 H39 2.8025 no . .
S58 H23 2.7808 no . .
S58 H37 2.7527 no . .
N11 H32 2.6106 no . .
N11 H41 2.6094 no . .
N12 H22 2.6131 no . .
N12 H38 2.6093 no . .
C14 H21 3.2267 no . .
C14 H22 2.6829 no . .
C14 H26 3.2360 no . .
C16 H32 3.2670 no . .
C16 H39 3.2375 no . .
C17 H41 3.2803 no . .
C18 H22 3.2628 no . .
C18 H23 3.2402 no . .
C20 H38 2.7139 no . .
C21 H26 3.2295 no . .
C22 H23 3.2416 no . .
C22 H38 2.6993 no . .
C23 H22 3.2455 no . .
C24 H41 2.6967 no . .
C26 H21 3.2256 no . .
C28 H38 3.2354 no . .
C29 H41 3.2239 no . .
C31 H38 3.2744 no . .
C32 H39 3.2341 no . .
C32 H41 2.6323 no . .
C33 H22 2.6486 no . .
C33 H23 2.7250 no . .
C34 H32 3.5886 no . .
C34 H37 3.2506 no . .
C35 H34 2.7032 no . .
C35 H37 2.6884 no . .
C36 H21 2.7505 no . .
C36 H26 2.6306 no . .
C37 H34 3.2487 no . .
C38 H22 2.6854 no . .
C39 H32 3.2354 no . .
C40 H34 2.5091 no . .
C41 H32 2.5857 no . .
C42 H32 2.7120 no . .
C42 H39 2.6633 no . .
C43 H32 2.6731 no . .
C43 H34 3.2394 no . .
C43 H37 3.2610 no . .
C44 H34 3.5774 no . .
C44 H37 3.0679 no . .
C45 H39 3.0359 no . .
C46 H23 2.4770 no . .
C48 H26 2.8865 no . .
C49 H21 2.4975 no . .
C50 H22 2.7629 no . .
C51 H22 2.9429 no . .
C52 H32 2.5067 no . .
C53 H37 2.6409 no . .
C54 H39 2.7171 no . .
C57 H26 2.8364 no . .
H21 H38 2.3040 no . .
H22 H38 2.5223 no . .
H32 H41 2.4069 no . .
H34 H41 2.3367 no . .
Cl2 H38 3.1621 no . .
Cl2 H41 3.3209 no . .
Cl3 H32 3.3388 no . .
Cl5 H38 3.0472 no . .
Cl6 H22 3.3771 no . 2_756
Cl7 H21 3.2807 no . .
Cl7 H22 3.0684 no . 2_756
Cl7 H38 3.2223 no . .
Cl8 H23 3.2723 no . 2_656
Cl8 H26 3.1692 no . 2_756
Cl10 H32 3.3700 no . .
Cl10 H39 3.0361 no . 3_757
S4 H37 3.0923 no . 1_655
S58 H26 3.2339 no . 1_455
C26 H37 3.4997 no . 1_655
C37 H26 3.4950 no . 1_455
C45 H21 3.2103 no . 4_555
C46 H34 3.5795 no . 4_554
C48 H23 3.4479 no . 1_655
C53 H39 2.9550 no . 1_455
C54 H21 3.5665 no . 4_555
H21 Cl7 3.2807 no . .
H21 C45 3.2103 no . 4_554
H21 C54 3.5665 no . 4_554
H22 Cl6 3.3771 no . 2_746
H22 Cl7 3.0684 no . 2_746
H23 Cl8 3.2723 no . 2_646
H23 C48 3.4479 no . 1_455
H26 Cl8 3.1692 no . 2_746
H26 S58 3.2339 no . 1_655
H26 C37 3.4950 no . 1_655
H26 H37 2.8679 no . 1_655
H32 Cl3 3.3388 no . .
H32 Cl10 3.3700 no . .
H34 C46 3.5795 no . 4_555
H37 S4 3.0923 no . 1_455
H37 C26 3.4997 no . 1_455
H37 H26 2.8679 no . 1_455
H38 Cl2 3.1621 no . .
H38 Cl5 3.0472 no . .
H38 Cl7 3.2223 no . .
H39 Cl10 3.0361 no . 3_757
H39 C53 2.9550 no . 1_655
H41 Cl2 3.3209 no . .

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_150128_pt2
_database_code_depnum_ccdc_archive 'CCDC 1415096'
_audit_update_record             
;
2015-07-24 deposited with the CCDC.
2015-10-02 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C41 H52 N2 O S2'
_chemical_formula_moiety         'C41 H52 N2 O S2'
_chemical_formula_weight         652.99
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-Y,1/2+Z
5 1/2+X,1/2+Y,+Z
6 1/2-X,1/2+Y,1/2-Z
7 1/2-X,1/2-Y,-Z
8 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   23.0126(5)
_cell_length_b                   29.0068(6)
_cell_length_c                   22.0641(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 104.7159(7)
_cell_angle_gamma                90.0000
_cell_volume                     14245.1(5)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    92289
_cell_measurement_theta_min      3.04
_cell_measurement_theta_max      71.74
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5632.00
_exptl_absorpt_coefficient_mu    1.607
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.735
_exptl_absorpt_correction_T_max  0.852

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      123
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            123850
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_theta_max         71.74
_diffrn_reflns_theta_full        71.74
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             13775
_reflns_number_gt                11137
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.1064
_refine_ls_wR_factor_ref         0.3091
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         13775
_refine_ls_number_parameters     806
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1714P)²+82.7027P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.060
_refine_diff_density_max         2.380
_refine_diff_density_min         -1.980
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.3331 0.5567
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.07691(4) -0.07516(4) 0.17069(5) 0.0366(3) Uani 1.0 8 d . . .
S2 S 0.44315(4) -0.03768(4) 0.31080(5) 0.0398(3) Uani 1.0 8 d . . .
S3 S 0.27942(5) 0.18178(4) 0.05809(5) 0.0421(3) Uani 1.0 8 d . . .
S4 S 0.24966(12) 0.17178(8) 0.42485(6) 0.1187(11) Uani 1.0 8 d . . .
O1 O 0.0504(4) 0.2108(4) 0.2978(3) 0.142(3) Uani 1.0 8 d . . .
N1 N 0.21719(14) -0.07049(12) 0.20603(17) 0.0347(8) Uani 1.0 8 d . . .
N2 N 0.31021(15) -0.02175(13) 0.29373(17) 0.0348(8) Uani 1.0 8 d . . .
N3 N 0.30486(16) 0.15338(13) 0.19501(15) 0.0372(8) Uani 1.0 8 d . . .
N4 N 0.24243(18) 0.18792(13) 0.28186(15) 0.0385(9) Uani 1.0 8 d . . .
C1 C 0.12806(17) -0.10423(14) 0.23146(19) 0.0301(8) Uani 1.0 8 d . . .
C2 C 0.10340(17) -0.13368(14) 0.26798(19) 0.0319(9) Uani 1.0 8 d . . .
C3 C 0.13846(19) -0.16226(15) 0.3137(2) 0.0356(9) Uani 1.0 8 d . . .
C4 C 0.2006(2) -0.15890(17) 0.3220(2) 0.0409(10) Uani 1.0 8 d . . .
C5 C 0.22568(18) -0.12850(15) 0.2877(2) 0.0375(10) Uani 1.0 8 d . . .
C6 C 0.19055(17) -0.10073(14) 0.24116(19) 0.0310(9) Uani 1.0 8 d . . .
C7 C 0.18551(17) -0.03348(14) 0.16982(19) 0.0314(9) Uani 1.0 8 d . . .
C8 C 0.21625(18) 0.00181(16) 0.1489(2) 0.0377(10) Uani 1.0 8 d . . .
C9 C 0.1856(2) 0.03816(16) 0.1131(2) 0.0397(10) Uani 1.0 8 d . . .
C10 C 0.12335(19) 0.04153(16) 0.0979(2) 0.0381(10) Uani 1.0 8 d . . .
C11 C 0.09294(18) 0.00595(15) 0.1197(2) 0.0363(10) Uani 1.0 8 d . . .
C12 C 0.12251(17) -0.03103(14) 0.15381(19) 0.0321(9) Uani 1.0 8 d . . .
C13 C 0.27969(18) -0.07735(15) 0.2085(2) 0.0352(9) Uani 1.0 8 d . . .
C14 C 0.29510(19) -0.11114(17) 0.1701(3) 0.0400(10) Uani 1.0 8 d . . .
C15 C 0.35423(19) -0.12111(17) 0.1716(3) 0.0412(11) Uani 1.0 8 d . . .
C16 C 0.39866(18) -0.09522(16) 0.2129(2) 0.0371(10) Uani 1.0 8 d . . .
C17 C 0.38424(18) -0.06294(16) 0.2530(2) 0.0352(9) Uani 1.0 8 d . . .
C18 C 0.32438(18) -0.05334(15) 0.25182(19) 0.0335(9) Uani 1.0 8 d . . .
C19 C 0.34679(17) 0.01673(15) 0.31510(18) 0.0309(9) Uani 1.0 8 d . . .
C20 C 0.32226(18) 0.05748(15) 0.33060(19) 0.0341(9) Uani 1.0 8 d . . .
C21 C 0.35874(18) 0.09565(16) 0.35140(19) 0.0347(9) Uani 1.0 8 d . . .
C22 C 0.42023(18) 0.09525(15) 0.35532(19) 0.0349(9) Uani 1.0 8 d . . .
C23 C 0.44427(18) 0.05410(16) 0.33969(19) 0.0357(9) Uani 1.0 8 d . . .
C24 C 0.40854(17) 0.01502(15) 0.32144(18) 0.0326(9) Uani 1.0 8 d . . .
C25 C 0.2127(2) 0.13895(16) 0.36094(19) 0.0389(10) Uani 1.0 8 d . . .
C26 C 0.18410(19) 0.10021(16) 0.37579(19) 0.0360(9) Uani 1.0 8 d . . .
C27 C 0.15465(18) 0.06883(15) 0.3307(2) 0.0341(9) Uani 1.0 8 d . . .
C28 C 0.15635(18) 0.07837(15) 0.2693(2) 0.0347(9) Uani 1.0 8 d . . .
C29 C 0.18420(17) 0.11741(15) 0.25351(18) 0.0322(9) Uani 1.0 8 d . . .
C30 C 0.21288(18) 0.14884(14) 0.29877(18) 0.0305(9) Uani 1.0 8 d . . .
C31 C 0.27447(17) 0.22036(14) 0.32607(17) 0.0283(8) Uani 1.0 8 d . . .
C32 C 0.30172(18) 0.25819(14) 0.30631(18) 0.0326(9) Uani 1.0 8 d . . .
C33 C 0.3361(2) 0.28886(15) 0.3487(2) 0.0367(10) Uani 1.0 8 d . . .
C34 C 0.34563(17) 0.28334(14) 0.41354(19) 0.0314(9) Uani 1.0 8 d . . .
C35 C 0.31672(17) 0.24638(14) 0.43292(18) 0.0304(9) Uani 1.0 8 d . . .
C36 C 0.28157(19) 0.21583(15) 0.39074(19) 0.0347(9) Uani 1.0 8 d . . .
C37 C 0.2260(2) 0.20197(15) 0.21659(18) 0.0359(10) Uani 1.0 8 d . . .
C38 C 0.1801(2) 0.23417(17) 0.19691(19) 0.0395(10) Uani 1.0 8 d . . .
C39 C 0.1628(2) 0.25022(17) 0.1350(2) 0.0402(10) Uani 1.0 8 d . . .
C40 C 0.1936(2) 0.23110(17) 0.09393(19) 0.0405(10) Uani 1.0 8 d . . .
C41 C 0.2401(2) 0.19958(16) 0.11285(19) 0.0372(10) Uani 1.0 8 d . . .
C42 C 0.25744(19) 0.18441(15) 0.17547(19) 0.0357(10) Uani 1.0 8 d . . .
C43 C 0.32020(18) 0.12053(16) 0.15504(18) 0.0347(9) Uani 1.0 8 d . . .
C44 C 0.34812(19) 0.07974(16) 0.17807(19) 0.0374(10) Uani 1.0 8 d . . .
C45 C 0.36198(19) 0.04660(17) 0.13833(19) 0.0386(10) Uani 1.0 8 d . . .
C46 C 0.34732(19) 0.05292(17) 0.0731(2) 0.0381(10) Uani 1.0 8 d . . .
C47 C 0.31933(19) 0.09446(16) 0.05049(19) 0.0368(10) Uani 1.0 8 d . . .
C48 C 0.30687(19) 0.12800(16) 0.08999(18) 0.0349(9) Uani 1.0 8 d . . .
C49 C 0.1102(2) -0.19751(18) 0.3495(3) 0.0448(11) Uani 1.0 8 d . . .
C50 C 0.0481(3) -0.1819(3) 0.3544(4) 0.084(3) Uani 1.0 8 d . . .
C51 C 0.1044(3) -0.2438(2) 0.3150(3) 0.0570(14) Uani 1.0 8 d . . .
C52 C 0.1499(3) -0.2040(3) 0.4162(3) 0.0596(15) Uani 1.0 8 d . . .
C53 C 0.0870(3) 0.08117(17) 0.0606(3) 0.0486(12) Uani 1.0 8 d . . .
C54 C 0.1264(4) 0.1129(4) 0.0344(6) 0.129(5) Uani 1.0 8 d . . .
C55 C 0.0364(3) 0.06231(18) 0.0069(3) 0.0516(13) Uani 1.0 8 d . . .
C56 C 0.0548(4) 0.1089(3) 0.1042(3) 0.0726(19) Uani 1.0 8 d . . .
C57 C 0.3710(2) -0.15883(19) 0.1307(3) 0.0483(12) Uani 1.0 8 d . . .
C58 C 0.3848(14) -0.1417(4) 0.0786(10) 0.333(18) Uiso 1.0 8 d . . .
C59 C 0.4215(6) -0.1926(5) 0.1749(7) 0.134(4) Uiso 1.0 8 d . . .
C60 C 0.3257(5) -0.1959(3) 0.1171(6) 0.124(5) Uani 1.0 8 d . . .
C61 C 0.4585(2) 0.13841(17) 0.3752(3) 0.0451(11) Uani 1.0 8 d . . .
C62 C 0.4347(4) 0.1781(3) 0.3297(5) 0.087(3) Uani 1.0 8 d . . .
C63 C 0.4500(4) 0.1542(4) 0.4420(5) 0.104(4) Uani 1.0 8 d . . .
C64 C 0.5240(3) 0.1305(3) 0.3880(6) 0.107(4) Uani 1.0 8 d . . .
C65 C 0.1257(2) 0.02518(17) 0.3488(3) 0.0407(10) Uani 1.0 8 d . . .
C66 C 0.0642(3) 0.0171(3) 0.3026(4) 0.0678(17) Uani 1.0 8 d . . .
C67 C 0.1182(4) 0.0279(3) 0.4161(3) 0.0708(19) Uani 1.0 8 d . . .
C68 C 0.1679(3) -0.01578(19) 0.3451(3) 0.0561(14) Uani 1.0 8 d . . .
C69 C 0.3866(2) 0.31609(16) 0.4602(2) 0.0395(10) Uani 1.0 8 d . . .
C70 C 0.3971(3) 0.2992(3) 0.5283(3) 0.0670(18) Uani 1.0 8 d . . .
C71 C 0.3583(3) 0.36425(16) 0.4550(3) 0.0443(11) Uani 1.0 8 d . . .
C72 C 0.4479(2) 0.31792(18) 0.4438(3) 0.0477(12) Uani 1.0 8 d . . .
C73 C 0.1117(2) 0.28411(19) 0.1117(3) 0.0465(12) Uani 1.0 8 d . . .
C74 C 0.0570(3) 0.2581(3) 0.0715(4) 0.0736(19) Uani 1.0 8 d . . .
C75 C 0.0936(3) 0.3097(3) 0.1656(3) 0.0663(16) Uani 1.0 8 d . . .
C76 C 0.1297(3) 0.3226(3) 0.0702(3) 0.0647(16) Uani 1.0 8 d . . .
C77 C 0.3582(3) 0.01505(18) 0.0286(2) 0.0450(11) Uani 1.0 8 d . . .
C78 C 0.3633(5) 0.0359(3) -0.0341(3) 0.099(3) Uani 1.0 8 d . . .
C79 C 0.3049(3) -0.0179(3) 0.0166(5) 0.092(3) Uani 1.0 8 d . . .
C80 C 0.4159(3) -0.0122(3) 0.0572(3) 0.0714(19) Uani 1.0 8 d . . .
C81 C 0.0376(3) 0.1593(4) 0.2846(6) 0.107(4) Uani 1.0 8 d . . .
H1 H 0.3261 0.1545 0.2342 0.0446 Uiso 1.0 8 calc R . .
H2 H 0.0610 -0.1344 0.2615 0.0382 Uiso 1.0 8 calc R . .
H3 H 0.2777 -0.0261 0.3070 0.0417 Uiso 1.0 8 calc R . .
H7 H 0.3211 0.2418 0.4765 0.0365 Uiso 1.0 8 calc R . .
H9 H 0.2263 -0.1781 0.3521 0.0491 Uiso 1.0 8 calc R . .
H13 H 0.1846 0.0949 0.4184 0.0432 Uiso 1.0 8 calc R . .
H15 H 0.3412 0.1228 0.3632 0.0416 Uiso 1.0 8 calc R . .
H16 H 0.2081 0.0613 0.0987 0.0476 Uiso 1.0 8 calc R . .
H18 H 0.2967 0.2631 0.2627 0.0391 Uiso 1.0 8 calc R . .
H23 H 0.1821 0.2401 0.0511 0.0486 Uiso 1.0 8 calc R . .
H27 H 0.4396 -0.0999 0.2133 0.0446 Uiso 1.0 8 calc R . .
H31 H 0.3818 0.0191 0.1557 0.0464 Uiso 1.0 8 calc R . .
H33 H 0.1836 0.1227 0.2109 0.0386 Uiso 1.0 8 calc R . .
H34 H 0.4859 0.0526 0.3415 0.0428 Uiso 1.0 8 calc R . .
H35 H 0.3538 0.3145 0.3333 0.0440 Uiso 1.0 8 calc R . .
H36 H 0.2682 -0.1265 0.2962 0.0450 Uiso 1.0 8 calc R . .
H38 H 0.3581 0.0742 0.2219 0.0449 Uiso 1.0 8 calc R . .
H41 H 0.2803 0.0594 0.3270 0.0409 Uiso 1.0 8 calc R . .
H42 H 0.1378 0.0574 0.2371 0.0417 Uiso 1.0 8 calc R . .
H43 H 0.3085 0.0998 0.0066 0.0442 Uiso 1.0 8 calc R . .
H45 H 0.2589 0.0012 0.1590 0.0453 Uiso 1.0 8 calc R . .
H46 H 0.2640 -0.1278 0.1421 0.0480 Uiso 1.0 8 calc R . .
H49 H 0.0504 0.0072 0.1108 0.0435 Uiso 1.0 8 calc R . .
H52 H 0.1598 0.2456 0.2264 0.0474 Uiso 1.0 8 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1.759(4) yes . .
S1 C12 1.754(5) yes . .
S2 C17 1.767(4) yes . .
S2 C24 1.767(5) yes . .
S3 C41 1.761(5) yes . .
S3 C48 1.761(5) yes . .
S4 C25 1.734(5) yes . .
S4 C36 1.738(6) yes . .
O1 C81 1.537(14) yes . .
N1 C6 1.410(6) yes . .
N1 C7 1.424(5) yes . .
N1 C13 1.439(6) yes . .
N2 C18 1.398(6) yes . .
N2 C19 1.405(6) yes . .
N3 C42 1.396(6) yes . .
N3 C43 1.403(6) yes . .
N4 C30 1.420(6) yes . .
N4 C31 1.420(5) yes . .
N4 C37 1.451(5) yes . .
C1 C2 1.390(7) yes . .
C1 C6 1.403(6) yes . .
C2 C3 1.394(6) yes . .
C3 C4 1.398(7) yes . .
C3 C49 1.533(7) yes . .
C4 C5 1.381(7) yes . .
C5 C6 1.391(6) yes . .
C7 C8 1.389(7) yes . .
C7 C12 1.404(6) yes . .
C8 C9 1.396(7) yes . .
C9 C10 1.390(7) yes . .
C10 C11 1.399(7) yes . .
C10 C53 1.533(7) yes . .
C11 C12 1.386(6) yes . .
C13 C14 1.399(7) yes . .
C13 C18 1.399(6) yes . .
C14 C15 1.383(7) yes . .
C15 C16 1.401(6) yes . .
C15 C57 1.530(8) yes . .
C16 C17 1.386(7) yes . .
C17 C18 1.399(6) yes . .
C19 C20 1.390(7) yes . .
C19 C24 1.393(6) yes . .
C20 C21 1.395(6) yes . .
C21 C22 1.396(6) yes . .
C22 C23 1.395(7) yes . .
C22 C61 1.529(7) yes . .
C23 C24 1.398(6) yes . .
C25 C26 1.384(7) yes . .
C25 C30 1.402(6) yes . .
C26 C27 1.391(6) yes . .
C27 C28 1.394(7) yes . .
C27 C65 1.529(7) yes . .
C28 C29 1.388(7) yes . .
C29 C30 1.389(6) yes . .
C31 C32 1.388(6) yes . .
C31 C36 1.401(6) yes . .
C32 C33 1.384(6) yes . .
C33 C34 1.401(6) yes . .
C34 C35 1.385(6) yes . .
C34 C69 1.535(6) yes . .
C35 C36 1.387(6) yes . .
C37 C38 1.395(7) yes . .
C37 C42 1.392(7) yes . .
C38 C39 1.401(6) yes . .
C39 C40 1.399(7) yes . .
C39 C73 1.519(7) yes . .
C40 C41 1.389(7) yes . .
C41 C42 1.408(6) yes . .
C43 C44 1.380(7) yes . .
C43 C48 1.406(6) yes . .
C44 C45 1.392(7) yes . .
C45 C46 1.404(6) yes . .
C46 C47 1.397(7) yes . .
C46 C77 1.535(7) yes . .
C47 C48 1.384(7) yes . .
C49 C50 1.530(9) yes . .
C49 C51 1.534(8) yes . .
C49 C52 1.533(7) yes . .
C53 C54 1.506(12) yes . .
C53 C55 1.535(7) yes . .
C53 C56 1.575(10) yes . .
C57 C58 1.36(3) yes . .
C57 C59 1.639(13) yes . .
C57 C60 1.475(11) yes . .
C61 C62 1.533(9) yes . .
C61 C63 1.600(12) yes . .
C61 C64 1.480(8) yes . .
C65 C66 1.537(7) yes . .
C65 C67 1.540(9) yes . .
C65 C68 1.550(8) yes . .
C69 C70 1.540(7) yes . .
C69 C71 1.533(7) yes . .
C69 C72 1.544(8) yes . .
C73 C74 1.540(8) yes . .
C73 C75 1.545(9) yes . .
C73 C76 1.565(9) yes . .
C77 C78 1.543(10) yes . .
C77 C79 1.523(9) yes . .
C77 C80 1.536(9) yes . .
C81 C81 1.994(12) yes . 2_555
N2 H3 0.880 no . .
N3 H1 0.880 no . .
C2 H2 0.950 no . .
C4 H9 0.950 no . .
C5 H36 0.950 no . .
C8 H45 0.950 no . .
C9 H16 0.950 no . .
C11 H49 0.950 no . .
C14 H46 0.950 no . .
C16 H27 0.950 no . .
C20 H41 0.950 no . .
C21 H15 0.950 no . .
C23 H34 0.950 no . .
C26 H13 0.950 no . .
C28 H42 0.950 no . .
C29 H33 0.950 no . .
C32 H18 0.950 no . .
C33 H35 0.950 no . .
C35 H7 0.950 no . .
C38 H52 0.950 no . .
C40 H23 0.950 no . .
C44 H38 0.950 no . .
C45 H31 0.950 no . .
C47 H43 0.950 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C1 S1 C12 101.02(19) yes . . .
C17 S2 C24 99.53(19) yes . . .
C41 S3 C48 100.4(3) yes . . .
C25 S4 C36 103.0(3) yes . . .
C6 N1 C7 123.1(4) yes . . .
C6 N1 C13 117.6(4) yes . . .
C7 N1 C13 119.3(4) yes . . .
C18 N2 C19 121.5(4) yes . . .
C42 N3 C43 123.1(4) yes . . .
C30 N4 C31 123.3(4) yes . . .
C30 N4 C37 117.6(4) yes . . .
C31 N4 C37 117.0(4) yes . . .
S1 C1 C2 116.3(3) yes . . .
S1 C1 C6 122.9(4) yes . . .
C2 C1 C6 120.6(4) yes . . .
C1 C2 C3 122.6(4) yes . . .
C2 C3 C4 115.9(5) yes . . .
C2 C3 C49 121.8(4) yes . . .
C4 C3 C49 122.2(4) yes . . .
C3 C4 C5 122.0(4) yes . . .
C4 C5 C6 121.9(4) yes . . .
N1 C6 C1 122.2(4) yes . . .
N1 C6 C5 120.9(4) yes . . .
C1 C6 C5 116.8(4) yes . . .
N1 C7 C8 120.7(4) yes . . .
N1 C7 C12 121.9(4) yes . . .
C8 C7 C12 117.4(4) yes . . .
C7 C8 C9 121.2(4) yes . . .
C8 C9 C10 122.1(5) yes . . .
C9 C10 C11 116.1(4) yes . . .
C9 C10 C53 124.8(5) yes . . .
C11 C10 C53 119.1(4) yes . . .
C10 C11 C12 122.6(4) yes . . .
S1 C12 C7 123.0(3) yes . . .
S1 C12 C11 116.3(3) yes . . .
C7 C12 C11 120.6(4) yes . . .
N1 C13 C14 118.6(4) yes . . .
N1 C13 C18 120.8(4) yes . . .
C14 C13 C18 120.5(4) yes . . .
C13 C14 C15 122.1(4) yes . . .
C14 C15 C16 117.0(5) yes . . .
C14 C15 C57 122.0(4) yes . . .
C16 C15 C57 120.9(4) yes . . .
C15 C16 C17 121.5(4) yes . . .
S2 C17 C16 118.5(3) yes . . .
S2 C17 C18 120.2(4) yes . . .
C16 C17 C18 121.1(4) yes . . .
N2 C18 C13 121.6(4) yes . . .
N2 C18 C17 120.8(4) yes . . .
C13 C18 C17 117.6(4) yes . . .
N2 C19 C20 120.8(4) yes . . .
N2 C19 C24 120.9(4) yes . . .
C20 C19 C24 118.3(4) yes . . .
C19 C20 C21 120.5(4) yes . . .
C20 C21 C22 122.0(5) yes . . .
C21 C22 C23 116.8(4) yes . . .
C21 C22 C61 120.8(4) yes . . .
C23 C22 C61 122.4(4) yes . . .
C22 C23 C24 121.6(4) yes . . .
S2 C24 C19 120.0(4) yes . . .
S2 C24 C23 119.2(3) yes . . .
C19 C24 C23 120.7(4) yes . . .
S4 C25 C26 114.7(4) yes . . .
S4 C25 C30 124.1(4) yes . . .
C26 C25 C30 121.2(4) yes . . .
C25 C26 C27 122.5(4) yes . . .
C26 C27 C28 115.9(4) yes . . .
C26 C27 C65 121.4(4) yes . . .
C28 C27 C65 122.6(4) yes . . .
C27 C28 C29 122.3(4) yes . . .
C28 C29 C30 121.4(4) yes . . .
N4 C30 C25 122.7(4) yes . . .
N4 C30 C29 120.5(4) yes . . .
C25 C30 C29 116.8(4) yes . . .
N4 C31 C32 120.4(4) yes . . .
N4 C31 C36 122.9(4) yes . . .
C32 C31 C36 116.7(4) yes . . .
C31 C32 C33 121.5(4) yes . . .
C32 C33 C34 122.1(4) yes . . .
C33 C34 C35 116.2(4) yes . . .
C33 C34 C69 121.6(4) yes . . .
C35 C34 C69 122.2(4) yes . . .
C34 C35 C36 122.1(4) yes . . .
S4 C36 C31 123.9(4) yes . . .
S4 C36 C35 114.7(4) yes . . .
C31 C36 C35 121.4(4) yes . . .
N4 C37 C38 118.8(4) yes . . .
N4 C37 C42 119.8(4) yes . . .
C38 C37 C42 121.3(4) yes . . .
C37 C38 C39 122.0(5) yes . . .
C38 C39 C40 115.8(5) yes . . .
C38 C39 C73 123.2(5) yes . . .
C40 C39 C73 120.8(4) yes . . .
C39 C40 C41 123.0(4) yes . . .
S3 C41 C40 118.6(4) yes . . .
S3 C41 C42 121.0(4) yes . . .
C40 C41 C42 120.4(5) yes . . .
N3 C42 C37 122.0(4) yes . . .
N3 C42 C41 120.6(5) yes . . .
C37 C42 C41 117.4(4) yes . . .
N3 C43 C44 121.2(4) yes . . .
N3 C43 C48 120.8(4) yes . . .
C44 C43 C48 117.9(5) yes . . .
C43 C44 C45 121.3(4) yes . . .
C44 C45 C46 121.4(5) yes . . .
C45 C46 C47 116.6(5) yes . . .
C45 C46 C77 121.7(5) yes . . .
C47 C46 C77 121.6(4) yes . . .
C46 C47 C48 122.1(4) yes . . .
S3 C48 C43 120.5(4) yes . . .
S3 C48 C47 118.8(3) yes . . .
C43 C48 C47 120.5(4) yes . . .
C3 C49 C50 111.4(5) yes . . .
C3 C49 C51 108.9(5) yes . . .
C3 C49 C52 110.4(4) yes . . .
C50 C49 C51 109.3(5) yes . . .
C50 C49 C52 108.0(5) yes . . .
C51 C49 C52 108.9(5) yes . . .
C10 C53 C54 111.3(5) yes . . .
C10 C53 C55 110.5(4) yes . . .
C10 C53 C56 109.4(5) yes . . .
C54 C53 C55 109.5(6) yes . . .
C54 C53 C56 110.2(6) yes . . .
C55 C53 C56 105.7(5) yes . . .
C15 C57 C58 112.7(8) yes . . .
C15 C57 C59 108.9(6) yes . . .
C15 C57 C60 111.7(7) yes . . .
C58 C57 C59 116.1(13) yes . . .
C58 C57 C60 113.4(11) yes . . .
C59 C57 C60 92.5(7) yes . . .
C22 C61 C62 110.0(4) yes . . .
C22 C61 C63 107.7(5) yes . . .
C22 C61 C64 114.3(5) yes . . .
C62 C61 C63 106.3(6) yes . . .
C62 C61 C64 114.7(6) yes . . .
C63 C61 C64 103.0(6) yes . . .
C27 C65 C66 110.0(4) yes . . .
C27 C65 C67 111.8(5) yes . . .
C27 C65 C68 107.6(5) yes . . .
C66 C65 C67 109.7(5) yes . . .
C66 C65 C68 109.4(5) yes . . .
C67 C65 C68 108.3(5) yes . . .
C34 C69 C70 112.0(4) yes . . .
C34 C69 C71 109.7(4) yes . . .
C34 C69 C72 107.8(4) yes . . .
C70 C69 C71 108.7(5) yes . . .
C70 C69 C72 108.3(4) yes . . .
C71 C69 C72 110.4(4) yes . . .
C39 C73 C74 109.1(5) yes . . .
C39 C73 C75 112.8(4) yes . . .
C39 C73 C76 111.3(5) yes . . .
C74 C73 C75 109.8(5) yes . . .
C74 C73 C76 108.0(5) yes . . .
C75 C73 C76 105.7(5) yes . . .
C46 C77 C78 110.9(5) yes . . .
C46 C77 C79 107.8(5) yes . . .
C46 C77 C80 111.8(4) yes . . .
C78 C77 C79 109.3(6) yes . . .
C78 C77 C80 108.3(6) yes . . .
C79 C77 C80 108.8(5) yes . . .
O1 C81 C81 103.5(6) yes . . 2_555
C18 N2 H3 119.252 no . . .
C19 N2 H3 119.280 no . . .
C42 N3 H1 118.473 no . . .
C43 N3 H1 118.457 no . . .
C1 C2 H2 118.698 no . . .
C3 C2 H2 118.703 no . . .
C3 C4 H9 119.010 no . . .
C5 C4 H9 119.026 no . . .
C4 C5 H36 119.030 no . . .
C6 C5 H36 119.033 no . . .
C7 C8 H45 119.382 no . . .
C9 C8 H45 119.407 no . . .
C8 C9 H16 118.940 no . . .
C10 C9 H16 118.963 no . . .
C10 C11 H49 118.718 no . . .
C12 C11 H49 118.715 no . . .
C13 C14 H46 118.955 no . . .
C15 C14 H46 118.966 no . . .
C15 C16 H27 119.233 no . . .
C17 C16 H27 119.226 no . . .
C19 C20 H41 119.742 no . . .
C21 C20 H41 119.726 no . . .
C20 C21 H15 119.025 no . . .
C22 C21 H15 118.982 no . . .
C22 C23 H34 119.223 no . . .
C24 C23 H34 119.197 no . . .
C25 C26 H13 118.735 no . . .
C27 C26 H13 118.761 no . . .
C27 C28 H42 118.849 no . . .
C29 C28 H42 118.845 no . . .
C28 C29 H33 119.323 no . . .
C30 C29 H33 119.312 no . . .
C31 C32 H18 119.257 no . . .
C33 C32 H18 119.251 no . . .
C32 C33 H35 118.961 no . . .
C34 C33 H35 118.965 no . . .
C34 C35 H7 118.960 no . . .
C36 C35 H7 118.946 no . . .
C37 C38 H52 118.979 no . . .
C39 C38 H52 118.981 no . . .
C39 C40 H23 118.512 no . . .
C41 C40 H23 118.520 no . . .
C43 C44 H38 119.339 no . . .
C45 C44 H38 119.334 no . . .
C44 C45 H31 119.280 no . . .
C46 C45 H31 119.273 no . . .
C46 C47 H43 118.939 no . . .
C48 C47 H43 118.931 no . . .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C1 S1 C12 C7 21.0(4) no . . . .
C1 S1 C12 C11 -163.0(3) no . . . .
C12 S1 C1 C2 162.9(3) no . . . .
C12 S1 C1 C6 -20.9(4) no . . . .
C17 S2 C24 C19 32.9(4) no . . . .
C17 S2 C24 C23 -150.7(3) no . . . .
C24 S2 C17 C16 154.1(4) no . . . .
C24 S2 C17 C18 -31.4(4) no . . . .
C41 S3 C48 C43 -30.6(4) no . . . .
C41 S3 C48 C47 154.2(3) no . . . .
C48 S3 C41 C40 -155.8(3) no . . . .
C48 S3 C41 C42 27.9(4) no . . . .
C25 S4 C36 C31 1.3(5) no . . . .
C25 S4 C36 C35 -177.1(3) no . . . .
C36 S4 C25 C26 178.6(3) no . . . .
C36 S4 C25 C30 0.9(5) no . . . .
C6 N1 C7 C8 164.0(4) no . . . .
C6 N1 C7 C12 -16.1(6) no . . . .
C7 N1 C6 C1 16.1(6) no . . . .
C7 N1 C6 C5 -163.5(4) no . . . .
C6 N1 C13 C14 81.7(5) no . . . .
C6 N1 C13 C18 -93.3(5) no . . . .
C13 N1 C6 C1 -165.2(4) no . . . .
C13 N1 C6 C5 15.2(6) no . . . .
C7 N1 C13 C14 -99.5(5) no . . . .
C7 N1 C13 C18 85.4(5) no . . . .
C13 N1 C7 C8 -14.7(6) no . . . .
C13 N1 C7 C12 165.3(4) no . . . .
C18 N2 C19 C20 149.4(4) no . . . .
C18 N2 C19 C24 -30.7(6) no . . . .
C19 N2 C18 C13 -149.3(4) no . . . .
C19 N2 C18 C17 32.4(6) no . . . .
C42 N3 C43 C44 -152.9(4) no . . . .
C42 N3 C43 C48 26.3(6) no . . . .
C43 N3 C42 C37 151.4(4) no . . . .
C43 N3 C42 C41 -29.3(6) no . . . .
C30 N4 C31 C32 -179.2(4) no . . . .
C30 N4 C31 C36 2.3(6) no . . . .
C31 N4 C30 C25 0.1(7) no . . . .
C31 N4 C30 C29 -177.5(4) no . . . .
C30 N4 C37 C38 91.2(5) no . . . .
C30 N4 C37 C42 -90.9(5) no . . . .
C37 N4 C30 C25 -163.0(4) no . . . .
C37 N4 C30 C29 19.3(6) no . . . .
C31 N4 C37 C38 -72.9(5) no . . . .
C31 N4 C37 C42 105.0(5) no . . . .
C37 N4 C31 C32 -15.9(6) no . . . .
C37 N4 C31 C36 165.5(4) no . . . .
S1 C1 C2 C3 173.7(3) no . . . .
S1 C1 C6 N1 5.5(6) no . . . .
S1 C1 C6 C5 -174.9(3) no . . . .
C2 C1 C6 N1 -178.5(4) no . . . .
C2 C1 C6 C5 1.1(6) no . . . .
C6 C1 C2 C3 -2.6(7) no . . . .
C1 C2 C3 C4 1.4(6) no . . . .
C1 C2 C3 C49 -174.5(4) no . . . .
C2 C3 C4 C5 1.1(7) no . . . .
C2 C3 C49 C50 -28.4(6) no . . . .
C2 C3 C49 C51 92.1(5) no . . . .
C2 C3 C49 C52 -148.4(4) no . . . .
C4 C3 C49 C50 155.9(4) no . . . .
C4 C3 C49 C51 -83.6(5) no . . . .
C4 C3 C49 C52 35.9(6) no . . . .
C49 C3 C4 C5 177.1(4) no . . . .
C3 C4 C5 C6 -2.6(7) no . . . .
C4 C5 C6 N1 -178.9(4) no . . . .
C4 C5 C6 C1 1.4(7) no . . . .
N1 C7 C8 C9 179.7(4) no . . . .
N1 C7 C12 S1 -5.7(6) no . . . .
N1 C7 C12 C11 178.5(4) no . . . .
C8 C7 C12 S1 174.3(4) no . . . .
C8 C7 C12 C11 -1.5(6) no . . . .
C12 C7 C8 C9 -0.2(7) no . . . .
C7 C8 C9 C10 1.5(7) no . . . .
C8 C9 C10 C11 -0.9(7) no . . . .
C8 C9 C10 C53 178.1(4) no . . . .
C9 C10 C11 C12 -0.8(7) no . . . .
C9 C10 C53 C54 8.1(7) no . . . .
C9 C10 C53 C55 130.0(5) no . . . .
C9 C10 C53 C56 -114.0(5) no . . . .
C11 C10 C53 C54 -173.0(4) no . . . .
C11 C10 C53 C55 -51.0(6) no . . . .
C11 C10 C53 C56 65.0(5) no . . . .
C53 C10 C11 C12 -179.9(4) no . . . .
C10 C11 C12 S1 -174.0(4) no . . . .
C10 C11 C12 C7 2.1(7) no . . . .
N1 C13 C14 C15 -177.3(4) no . . . .
N1 C13 C18 N2 -0.5(7) no . . . .
N1 C13 C18 C17 177.8(4) no . . . .
C14 C13 C18 N2 -175.4(4) no . . . .
C14 C13 C18 C17 2.8(7) no . . . .
C18 C13 C14 C15 -2.2(7) no . . . .
C13 C14 C15 C16 -1.1(7) no . . . .
C13 C14 C15 C57 178.6(4) no . . . .
C14 C15 C16 C17 3.7(7) no . . . .
C14 C15 C57 C58 100.1(6) no . . . .
C14 C15 C57 C59 -129.7(5) no . . . .
C14 C15 C57 C60 -29.0(7) no . . . .
C16 C15 C57 C58 -80.3(6) no . . . .
C16 C15 C57 C59 50.0(6) no . . . .
C16 C15 C57 C60 150.6(4) no . . . .
C57 C15 C16 C17 -175.9(4) no . . . .
C15 C16 C17 S2 171.3(4) no . . . .
C15 C16 C17 C18 -3.2(7) no . . . .
S2 C17 C18 N2 3.7(6) no . . . .
S2 C17 C18 C13 -174.6(3) no . . . .
C16 C17 C18 N2 178.1(4) no . . . .
C16 C17 C18 C13 -0.2(7) no . . . .
N2 C19 C20 C21 -179.6(4) no . . . .
N2 C19 C24 S2 -6.9(6) no . . . .
N2 C19 C24 C23 176.8(4) no . . . .
C20 C19 C24 S2 173.0(3) no . . . .
C20 C19 C24 C23 -3.4(6) no . . . .
C24 C19 C20 C21 0.6(6) no . . . .
C19 C20 C21 C22 2.4(6) no . . . .
C20 C21 C22 C23 -2.4(6) no . . . .
C20 C21 C22 C61 177.0(4) no . . . .
C21 C22 C23 C24 -0.5(6) no . . . .
C21 C22 C61 C62 -59.5(6) no . . . .
C21 C22 C61 C63 55.9(5) no . . . .
C21 C22 C61 C64 169.7(4) no . . . .
C23 C22 C61 C62 119.8(4) no . . . .
C23 C22 C61 C63 -124.7(4) no . . . .
C23 C22 C61 C64 -10.9(6) no . . . .
C61 C22 C23 C24 -179.9(4) no . . . .
C22 C23 C24 S2 -173.0(4) no . . . .
C22 C23 C24 C19 3.4(6) no . . . .
S4 C25 C26 C27 -177.0(3) no . . . .
S4 C25 C30 N4 -1.7(7) no . . . .
S4 C25 C30 C29 176.1(3) no . . . .
C26 C25 C30 N4 -179.2(4) no . . . .
C26 C25 C30 C29 -1.4(7) no . . . .
C30 C25 C26 C27 0.7(7) no . . . .
C25 C26 C27 C28 0.9(7) no . . . .
C25 C26 C27 C65 177.3(4) no . . . .
C26 C27 C28 C29 -1.7(6) no . . . .
C26 C27 C65 C66 137.8(4) no . . . .
C26 C27 C65 C67 15.7(6) no . . . .
C26 C27 C65 C68 -103.0(5) no . . . .
C28 C27 C65 C66 -46.0(6) no . . . .
C28 C27 C65 C67 -168.1(4) no . . . .
C28 C27 C65 C68 73.1(5) no . . . .
C65 C27 C28 C29 -178.1(4) no . . . .
C27 C28 C29 C30 1.1(7) no . . . .
C28 C29 C30 N4 178.4(4) no . . . .
C28 C29 C30 C25 0.6(6) no . . . .
N4 C31 C32 C33 -176.2(4) no . . . .
N4 C31 C36 S4 -2.9(6) no . . . .
N4 C31 C36 C35 175.4(4) no . . . .
C32 C31 C36 S4 178.4(4) no . . . .
C32 C31 C36 C35 -3.3(6) no . . . .
C36 C31 C32 C33 2.4(6) no . . . .
C31 C32 C33 C34 0.5(7) no . . . .
C32 C33 C34 C35 -2.5(6) no . . . .
C32 C33 C34 C69 176.7(4) no . . . .
C33 C34 C35 C36 1.6(6) no . . . .
C33 C34 C69 C70 -172.0(4) no . . . .
C33 C34 C69 C71 67.3(6) no . . . .
C33 C34 C69 C72 -53.0(5) no . . . .
C35 C34 C69 C70 7.1(6) no . . . .
C35 C34 C69 C71 -113.6(4) no . . . .
C35 C34 C69 C72 126.1(4) no . . . .
C69 C34 C35 C36 -177.5(4) no . . . .
C34 C35 C36 S4 179.7(4) no . . . .
C34 C35 C36 C31 1.3(7) no . . . .
N4 C37 C38 C39 178.4(4) no . . . .
N4 C37 C42 N3 -0.1(6) no . . . .
N4 C37 C42 C41 -179.3(4) no . . . .
C38 C37 C42 N3 177.8(4) no . . . .
C38 C37 C42 C41 -1.5(6) no . . . .
C42 C37 C38 C39 0.5(7) no . . . .
C37 C38 C39 C40 1.5(7) no . . . .
C37 C38 C39 C73 178.0(4) no . . . .
C38 C39 C40 C41 -2.6(7) no . . . .
C38 C39 C73 C74 -105.3(5) no . . . .
C38 C39 C73 C75 17.1(7) no . . . .
C38 C39 C73 C76 135.7(5) no . . . .
C40 C39 C73 C74 71.1(6) no . . . .
C40 C39 C73 C75 -166.6(4) no . . . .
C40 C39 C73 C76 -48.0(6) no . . . .
C73 C39 C40 C41 -179.2(4) no . . . .
C39 C40 C41 S3 -174.6(4) no . . . .
C39 C40 C41 C42 1.7(7) no . . . .
S3 C41 C42 N3 -2.6(6) no . . . .
S3 C41 C42 C37 176.7(3) no . . . .
C40 C41 C42 N3 -178.8(4) no . . . .
C40 C41 C42 C37 0.4(7) no . . . .
N3 C43 C44 C45 178.3(4) no . . . .
N3 C43 C48 S3 8.2(6) no . . . .
N3 C43 C48 C47 -176.7(4) no . . . .
C44 C43 C48 S3 -172.5(4) no . . . .
C44 C43 C48 C47 2.6(6) no . . . .
C48 C43 C44 C45 -0.9(7) no . . . .
C43 C44 C45 C46 -1.0(7) no . . . .
C44 C45 C46 C47 1.3(7) no . . . .
C44 C45 C46 C77 -175.4(4) no . . . .
C45 C46 C47 C48 0.4(7) no . . . .
C45 C46 C77 C78 -156.8(4) no . . . .
C45 C46 C77 C79 83.6(5) no . . . .
C45 C46 C77 C80 -35.9(6) no . . . .
C47 C46 C77 C78 26.7(6) no . . . .
C47 C46 C77 C79 -92.9(5) no . . . .
C47 C46 C77 C80 147.6(4) no . . . .
C77 C46 C47 C48 177.0(4) no . . . .
C46 C47 C48 S3 172.8(4) no . . . .
C46 C47 C48 C43 -2.4(7) no . . . .
O1 C81 C81 O1 2.0(9) no . . 2_555 2_555

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
S1 N1 3.126(4) no . .
S2 N2 3.021(4) no . .
S3 N3 3.041(4) no . .
S4 N4 3.152(4) no . .
O1 O1 2.710(9) no . 2_555
N1 N2 2.867(5) no . .
N2 C6 3.543(6) no . .
N2 C7 3.441(5) no . .
N2 C8 3.442(6) no . .
N3 N4 2.853(6) no . .
N3 C29 3.505(6) no . .
N3 C30 3.493(6) no . .
C1 C4 2.756(6) no . .
C1 C7 2.953(6) no . .
C2 C5 2.740(6) no . .
C2 C50 2.905(10) no . .
C2 C51 3.358(8) no . .
C3 C6 2.857(7) no . .
C4 C51 3.289(8) no . .
C4 C52 2.936(9) no . .
C5 C13 2.811(7) no . .
C5 C14 3.412(8) no . .
C5 C18 3.384(7) no . .
C6 C12 2.953(6) no . .
C6 C14 3.202(7) no . .
C6 C18 3.326(6) no . .
C7 C10 2.854(6) no . .
C7 C14 3.380(7) no . .
C7 C18 3.299(6) no . .
C8 C11 2.748(6) no . .
C8 C13 2.857(6) no . .
C8 C18 3.323(6) no . .
C9 C12 2.758(7) no . .
C9 C54 2.891(11) no . .
C11 C55 2.985(7) no . .
C11 C56 3.106(8) no . .
C13 C16 2.764(6) no . .
C14 C17 2.757(6) no . .
C14 C58 3.35(3) no . .
C14 C60 2.885(11) no . .
C15 C18 2.843(7) no . .
C16 C58 3.20(2) no . .
C16 C59 3.030(14) no . .
C17 C19 2.925(7) no . .
C18 C24 2.921(6) no . .
C19 C22 2.841(6) no . .
C20 C23 2.765(6) no . .
C21 C24 2.758(7) no . .
C21 C62 3.069(9) no . .
C21 C63 3.027(10) no . .
C23 C64 2.902(8) no . .
C25 C28 2.744(6) no . .
C25 C31 2.957(7) no . .
C26 C29 2.744(6) no . .
C26 C67 2.859(9) no . .
C26 C68 3.433(8) no . .
C27 C30 2.857(7) no . .
C28 C66 2.998(9) no . .
C28 C68 3.179(8) no . .
C29 C37 2.829(7) no . .
C29 C42 3.325(7) no . .
C30 C36 2.960(6) no . .
C30 C38 3.299(6) no . .
C30 C42 3.307(7) no . .
C31 C34 2.853(6) no . .
C31 C38 3.139(5) no . .
C31 C42 3.409(6) no . .
C32 C35 2.748(6) no . .
C32 C37 2.804(6) no . .
C32 C38 3.274(6) no . .
C32 C42 3.530(6) no . .
C33 C36 2.741(7) no . .
C33 C71 3.153(7) no . .
C33 C72 2.998(6) no . .
C35 C70 2.866(7) no . .
C35 C71 3.550(7) no . .
C37 C40 2.751(6) no . .
C38 C41 2.767(7) no . .
C38 C74 3.490(7) no . .
C38 C75 2.922(9) no . .
C39 C42 2.862(7) no . .
C40 C74 3.152(8) no . .
C40 C76 3.014(9) no . .
C41 C43 2.941(7) no . .
C42 C48 2.936(7) no . .
C43 C46 2.842(7) no . .
C44 C47 2.756(6) no . .
C45 C48 2.763(7) no . .
C45 C79 3.263(10) no . .
C45 C80 2.964(9) no . .
C47 C78 2.892(11) no . .
C47 C79 3.341(10) no . .
O1 C59 2.903(16) no . 6_555
C1 C68 3.542(7) no . .
C6 C68 3.495(8) no . .
C19 C44 3.540(6) no . .
C19 C78 3.591(9) no . 4_555
C20 C30 3.599(6) no . .
C30 C20 3.599(6) no . .
C35 C60 3.595(10) no . 6_555
C36 C60 3.531(11) no . 6_555
C44 C19 3.540(6) no . .
C50 C72 3.394(10) no . 5_445
C59 O1 2.903(16) no . 6_545
C60 C35 3.595(10) no . 6_545
C60 C36 3.531(11) no . 6_545
C66 C66 3.263(8) no . 2_555
C68 C1 3.542(7) no . .
C68 C6 3.495(8) no . .
C72 C50 3.394(10) no . 5_555
C78 C19 3.591(9) no . 4_554
S1 H2 2.7330 no . .
S1 H49 2.7233 no . .
S2 H27 2.7939 no . .
S2 H34 2.8186 no . .
S3 H23 2.7796 no . .
S3 H43 2.7880 no . .
S4 H7 2.6790 no . .
S4 H13 2.6710 no . .
N1 H3 2.6433 no . .
N1 H36 2.6047 no . .
N1 H45 2.6128 no . .
N1 H46 2.5841 no . .
N2 H36 3.1929 no . .
N2 H41 2.6087 no . .
N2 H45 2.9813 no . .
N3 H18 3.5422 no . .
N3 H33 3.0318 no . .
N3 H38 2.6004 no . .
N4 H1 2.6049 no . .
N4 H18 2.6009 no . .
N4 H33 2.6042 no . .
N4 H52 2.5933 no . .
C1 H36 3.2426 no . .
C2 H9 3.2309 no . .
C3 H36 3.2755 no . .
C4 H2 3.2298 no . .
C5 H3 3.1911 no . .
C5 H46 3.5403 no . .
C6 H2 3.2745 no . .
C6 H3 3.0564 no . .
C6 H9 3.2692 no . .
C6 H46 3.1811 no . .
C7 H3 3.2320 no . .
C7 H16 3.2722 no . .
C7 H46 3.4165 no . .
C7 H49 3.2716 no . .
C8 H3 3.5106 no . .
C9 H49 3.2276 no . .
C10 H45 3.2836 no . .
C11 H16 3.2306 no . .
C12 H45 3.2490 no . .
C13 H3 2.6440 no . .
C13 H36 2.4698 no . .
C13 H45 2.5192 no . .
C14 H27 3.2350 no . .
C14 H36 3.0311 no . .
C14 H45 3.3566 no . .
C16 H46 3.2366 no . .
C17 H3 3.1723 no . .
C17 H36 3.5674 no . .
C18 H27 3.2751 no . .
C18 H36 2.7881 no . .
C18 H45 2.7197 no . .
C18 H46 3.2773 no . .
C19 H15 3.2667 no . .
C19 H34 3.2747 no . .
C19 H45 3.5517 no . .
C20 H3 2.6315 no . .
C21 H34 3.2400 no . .
C22 H41 3.2896 no . .
C23 H15 3.2382 no . .
C24 H3 3.1789 no . .
C24 H41 3.2500 no . .
C25 H33 3.2412 no . .
C26 H42 3.2231 no . .
C27 H33 3.2833 no . .
C28 H13 3.2229 no . .
C29 H1 3.5654 no . .
C30 H1 3.2762 no . .
C30 H13 3.2733 no . .
C30 H42 3.2674 no . .
C30 H52 3.3050 no . .
C31 H1 3.2244 no . .
C31 H7 3.2779 no . .
C31 H35 3.2645 no . .
C31 H52 3.0633 no . .
C32 H1 3.5144 no . .
C32 H52 3.3135 no . .
C33 H7 3.2293 no . .
C34 H18 3.2835 no . .
C35 H35 3.2266 no . .
C36 H18 3.2375 no . .
C37 H1 2.6273 no . .
C37 H18 2.4468 no . .
C37 H33 2.4873 no . .
C38 H18 2.8346 no . .
C38 H23 3.2330 no . .
C38 H33 3.2459 no . .
C40 H52 3.2358 no . .
C41 H1 3.1800 no . .
C41 H33 3.5723 no . .
C42 H18 2.9755 no . .
C42 H23 3.2748 no . .
C42 H33 2.7147 no . .
C42 H52 3.2765 no . .
C43 H31 3.2644 no . .
C43 H43 3.2730 no . .
C44 H1 2.6093 no . .
C45 H43 3.2453 no . .
C46 H38 3.2883 no . .
C47 H31 3.2465 no . .
C48 H1 3.1934 no . .
C48 H38 3.2496 no . .
C49 H2 2.7008 no . .
C49 H9 2.7156 no . .
C50 H2 2.5490 no . .
C51 H2 3.4466 no . .
C51 H9 3.3170 no . .
C52 H9 2.6293 no . .
C53 H16 2.7583 no . .
C53 H49 2.6488 no . .
C54 H16 2.5336 no . .
C55 H49 2.7452 no . .
C56 H49 2.9564 no . .
C57 H27 2.6966 no . .
C57 H46 2.6947 no . .
C58 H27 3.1600 no . .
C58 H46 3.4400 no . .
C59 H27 2.8185 no . .
C60 H46 2.5737 no . .
C61 H15 2.6823 no . .
C61 H34 2.7184 no . .
C62 H15 2.9244 no . .
C63 H15 2.8130 no . .
C64 H34 2.5445 no . .
C65 H13 2.6871 no . .
C65 H42 2.7154 no . .
C66 H42 2.7518 no . .
C67 H13 2.4631 no . .
C68 H13 3.5695 no . .
C68 H42 3.1362 no . .
C69 H7 2.7050 no . .
C69 H35 2.7084 no . .
C70 H7 2.4727 no . .
C71 H35 3.0286 no . .
C72 H35 2.8218 no . .
C73 H23 2.6725 no . .
C73 H52 2.7297 no . .
C74 H23 3.0672 no . .
C75 H52 2.5586 no . .
C76 H23 2.7600 no . .
C77 H31 2.7193 no . .
C77 H43 2.7042 no . .
C78 H43 2.5345 no . .
C79 H31 3.3080 no . .
C79 H43 3.4244 no . .
C80 H31 2.6523 no . .
H1 H18 3.3178 no . .
H1 H33 3.3180 no . .
H1 H38 2.4779 no . .
H3 H36 2.9266 no . .
H3 H41 2.5147 no . .
H3 H45 3.2800 no . .
H9 H36 2.3029 no . .
H15 H41 2.3271 no . .
H16 H45 2.3220 no . .
H18 H35 2.3079 no . .
H18 H52 3.0879 no . .
H31 H38 2.3219 no . .
H33 H42 2.3120 no . .
H36 H46 3.3752 no . .
S1 H35 3.5883 no . 6_545
S2 H27 3.3976 no . 2_655
S3 H23 3.5800 no . 7_555
S4 H15 3.1248 no . .
O1 H52 3.4437 no . .
N2 H38 3.5142 no . .
N4 H15 3.1450 no . .
C1 H35 2.8429 no . 6_545
C2 H35 3.0572 no . 6_545
C3 H18 3.3223 no . 6_545
C3 H35 3.3627 no . 6_545
C4 H18 2.9451 no . 6_545
C4 H35 3.4242 no . 6_545
C5 H18 3.3304 no . 6_545
C5 H35 3.2752 no . 6_545
C6 H35 2.9897 no . 6_545
C7 H42 3.3446 no . .
C8 H42 3.3815 no . .
C9 H33 3.2749 no . .
C9 H42 3.2452 no . .
C10 H33 3.4541 no . .
C10 H42 3.0384 no . .
C11 H42 2.9395 no . .
C12 H42 3.1228 no . .
C16 H31 3.5335 no . .
C17 H31 3.1960 no . .
C18 H31 3.4756 no . .
C19 H38 2.7092 no . .
C20 H1 3.5413 no . .
C20 H38 2.7686 no . .
C21 H1 3.0285 no . .
C21 H38 2.9198 no . .
C22 H1 3.4407 no . .
C22 H38 2.9903 no . .
C23 H38 2.8992 no . .
C24 H31 3.5526 no . .
C24 H38 2.7959 no . .
C25 H15 2.9812 no . .
C25 H41 2.9831 no . .
C26 H41 2.9452 no . .
C27 H41 2.9264 no . .
C28 H41 2.8665 no . .
C29 H41 2.9213 no . .
C30 H15 3.0304 no . .
C30 H41 3.0068 no . .
C31 H15 3.2262 no . .
C33 H46 3.3807 no . 6_555
C34 H46 3.5980 no . 6_555
C36 H15 3.1567 no . .
C39 H9 3.2473 no . 6_555
C40 H9 3.2616 no . 6_555
C43 H16 3.0860 no . .
C44 H16 3.2973 no . .
C44 H45 3.0240 no . .
C45 H16 3.4525 no . .
C45 H34 3.4190 no . 2_655
C45 H45 2.8495 no . .
C46 H16 3.4014 no . .
C46 H45 3.4561 no . .
C47 H16 3.1618 no . .
C48 H16 3.0282 no . .
C50 H2 3.3875 no . 2_555
C51 H18 3.1850 no . 6_545
C52 H23 3.0638 no . 4_555
C55 H49 3.4876 no . 3_555
C56 H33 3.3091 no . .
C56 H42 3.4103 no . .
C60 H7 3.3534 no . 4_554
C62 H1 2.9105 no . .
C68 H3 2.8722 no . .
C68 H41 3.4815 no . .
C71 H13 3.4028 no . 7_556
C71 H46 3.0821 no . 6_555
C75 H36 3.5897 no . 6_555
C76 H9 3.3223 no . 6_555
C76 H36 3.5890 no . 6_555
C76 H43 3.3437 no . 7_555
C78 H3 3.5693 no . 4_554
C80 H34 3.3277 no . 2_655
H1 C20 3.5413 no . .
H1 C21 3.0285 no . .
H1 C22 3.4407 no . .
H1 C62 2.9105 no . .
H1 H15 2.9271 no . .
H2 C50 3.3875 no . 2_555
H2 H2 2.7224 no . 2_555
H2 H35 3.5370 no . 6_545
H3 C68 2.8722 no . .
H3 C78 3.5693 no . 4_555
H7 C60 3.3534 no . 4_555
H9 C39 3.2473 no . 6_545
H9 C40 3.2616 no . 6_545
H9 C76 3.3223 no . 6_545
H9 H18 2.9872 no . 6_545
H9 H23 3.5139 no . 6_545
H13 C71 3.4028 no . 7_556
H13 H41 3.4975 no . .
H15 S4 3.1248 no . .
H15 N4 3.1450 no . .
H15 C25 2.9812 no . .
H15 C30 3.0304 no . .
H15 C31 3.2262 no . .
H15 C36 3.1567 no . .
H15 H1 2.9271 no . .
H15 H38 3.5314 no . .
H16 C43 3.0860 no . .
H16 C44 3.2973 no . .
H16 C45 3.4525 no . .
H16 C46 3.4014 no . .
H16 C47 3.1618 no . .
H16 C48 3.0282 no . .
H16 H33 3.2125 no . .
H18 C3 3.3223 no . 6_555
H18 C4 2.9451 no . 6_555
H18 C5 3.3304 no . 6_555
H18 C51 3.1850 no . 6_555
H18 H9 2.9872 no . 6_555
H23 S3 3.5800 no . 7_555
H23 C52 3.0638 no . 4_554
H23 H9 3.5139 no . 6_555
H27 S2 3.3976 no . 2_655
H27 H27 2.8394 no . 2_655
H31 C16 3.5335 no . .
H31 C17 3.1960 no . .
H31 C18 3.4756 no . .
H31 C24 3.5526 no . .
H31 H34 3.1815 no . 2_655
H31 H45 2.8942 no . .
H33 C9 3.2749 no . .
H33 C10 3.4541 no . .
H33 C56 3.3091 no . .
H33 H16 3.2125 no . .
H33 H41 3.4639 no . .
H34 C45 3.4190 no . 2_655
H34 C80 3.3277 no . 2_655
H34 H31 3.1815 no . 2_655
H34 H38 3.4730 no . .
H35 S1 3.5883 no . 6_555
H35 C1 2.8429 no . 6_555
H35 C2 3.0572 no . 6_555
H35 C3 3.3627 no . 6_555
H35 C4 3.4242 no . 6_555
H35 C5 3.2752 no . 6_555
H35 C6 2.9897 no . 6_555
H35 H2 3.5370 no . 6_555
H35 H46 3.3450 no . 6_555
H36 C75 3.5897 no . 6_545
H36 C76 3.5890 no . 6_545
H38 N2 3.5142 no . .
H38 C19 2.7092 no . .
H38 C20 2.7686 no . .
H38 C21 2.9198 no . .
H38 C22 2.9903 no . .
H38 C23 2.8992 no . .
H38 C24 2.7959 no . .
H38 H15 3.5314 no . .
H38 H34 3.4730 no . .
H38 H41 3.2969 no . .
H38 H45 3.1633 no . .
H41 C25 2.9831 no . .
H41 C26 2.9452 no . .
H41 C27 2.9264 no . .
H41 C28 2.8665 no . .
H41 C29 2.9213 no . .
H41 C30 3.0068 no . .
H41 C68 3.4815 no . .
H41 H13 3.4975 no . .
H41 H33 3.4639 no . .
H41 H38 3.2969 no . .
H41 H42 3.3748 no . .
H42 C7 3.3446 no . .
H42 C8 3.3815 no . .
H42 C9 3.2452 no . .
H42 C10 3.0384 no . .
H42 C11 2.9395 no . .
H42 C12 3.1228 no . .
H42 C56 3.4103 no . .
H42 H41 3.3748 no . .
H42 H49 3.3297 no . .
H43 C76 3.3437 no . 7_555
H45 C44 3.0240 no . .
H45 C45 2.8495 no . .
H45 C46 3.4561 no . .
H45 H31 2.8942 no . .
H45 H38 3.1633 no . .
H46 C33 3.3807 no . 6_545
H46 C34 3.5980 no . 6_545
H46 C71 3.0821 no . 6_545
H46 H35 3.3450 no . 6_545
H49 C55 3.4876 no . 3_555
H49 H42 3.3297 no . .
H52 O1 3.4437 no . .

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N3 H1 N4 . . . 2.853(6) 0.880 2.605 97.3 no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_20150508Sakamaki
_database_code_depnum_ccdc_archive 'CCDC 1415097'
_audit_update_record             
;
2015-07-24 deposited with the CCDC.
2015-10-02 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C46 H62 Cl12 N2 S2 Sb2'
_chemical_formula_moiety         'C46 H62 Cl12 N2 S2 Sb2'
_chemical_formula_weight         1376.07
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   16.3370(12)
_cell_length_b                   20.1317(13)
_cell_length_c                   20.3767(14)
_cell_angle_alpha                103.1816(19)
_cell_angle_beta                 91.496(2)
_cell_angle_gamma                112.2261(18)
_cell_volume                     5993.2(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20540
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      27.43
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2760.00
_exptl_absorpt_coefficient_mu    1.536
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.439
_exptl_absorpt_correction_T_max  0.926

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      123
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            53692
_diffrn_reflns_av_R_equivalents  0.2003
_diffrn_reflns_theta_max         27.460
_diffrn_reflns_theta_min         3.019
_diffrn_reflns_theta_full        27.460
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measured_fraction_theta_full 0.945
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             25930
_reflns_number_gt                9337
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.3148
_refine_ls_R_factor_gt           0.1484
_refine_ls_wR_factor_ref         0.3957
_refine_ls_wR_factor_gt          0.3031
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         25930
_refine_ls_number_parameters     1070
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1578P)²+53.9206P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.012
_refine_diff_density_max         3.97
_refine_diff_density_min         -1.68
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Sb Sb -0.5866 1.5461
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.25292(9) -0.37212(7) 0.73052(8) 0.0479(4) Uani 1 2 d . . .
Sb2 Sb 0.73235(9) -0.24104(8) 1.00445(7) 0.0469(4) Uani 1 2 d . . .
Sb3 Sb 0.76127(9) 0.12427(7) 0.69352(7) 0.0429(4) Uani 1 2 d . . .
Sb4 Sb 1.26224(9) 0.25235(7) 0.50532(7) 0.0398(4) Uani 1 2 d . . .
Cl1 Cl 0.1827(4) -0.4401(3) 0.8088(3) 0.0585(15) Uani 1 2 d . . .
Cl2 Cl 0.3869(3) -0.3146(3) 0.8054(3) 0.0655(18) Uani 1 2 d . . .
Cl3 Cl 0.2960(3) -0.4703(3) 0.6799(3) 0.0532(14) Uani 1 2 d . . .
Cl4 Cl 0.3206(6) -0.3068(3) 0.6534(4) 0.090(2) Uani 1 2 d . . .
Cl5 Cl 0.2089(4) -0.2756(3) 0.7864(3) 0.0645(17) Uani 1 2 d . . .
Cl6 Cl 0.1180(4) -0.4305(3) 0.6580(4) 0.076(2) Uani 1 2 d . . .
Cl7 Cl 0.7087(4) -0.3647(3) 1.0027(3) 0.0613(16) Uani 1 2 d . . .
Cl8 Cl 0.8227(4) -0.1988(3) 1.1097(3) 0.0615(16) Uani 1 2 d . . .
Cl9 Cl 0.8597(4) -0.2281(3) 0.9475(3) 0.0664(16) Uani 1 2 d . . .
Cl10 Cl 0.7556(4) -0.1166(3) 1.0083(3) 0.0576(15) Uani 1 2 d . . .
Cl11 Cl 0.6424(4) -0.2822(3) 0.8988(3) 0.0629(16) Uani 1 2 d . . .
Cl12 Cl 0.6055(4) -0.2541(3) 1.0618(3) 0.0665(17) Uani 1 2 d . . .
Cl13 Cl 0.8036(3) 0.0242(3) 0.6872(3) 0.0406(11) Uani 1 2 d . . .
Cl14 Cl 0.8814(5) 0.1988(3) 0.7788(4) 0.081(2) Uani 1 2 d . . .
Cl15 Cl 0.8555(4) 0.1631(4) 0.6122(4) 0.0747(19) Uani 1 2 d . . .
Cl16 Cl 0.7172(4) 0.2238(3) 0.6973(4) 0.0714(18) Uani 1 2 d . . .
Cl17 Cl 0.6426(4) 0.0470(3) 0.6096(4) 0.0726(19) Uani 1 2 d . . .
Cl18 Cl 0.6703(5) 0.0876(5) 0.7774(4) 0.090(2) Uani 1 2 d . . .
Cl19 Cl 1.2137(4) 0.1375(3) 0.4243(3) 0.0631(17) Uani 1 2 d . . .
Cl20 Cl 1.3848(3) 0.2994(3) 0.4462(3) 0.0498(13) Uani 1 2 d . . .
Cl21 Cl 1.3111(4) 0.3678(3) 0.5867(3) 0.0679(19) Uani 1 2 d . . .
Cl22 Cl 1.1766(4) 0.2926(3) 0.4405(3) 0.0645(16) Uani 1 2 d . . .
Cl23 Cl 1.3474(4) 0.2125(4) 0.5717(3) 0.0637(16) Uani 1 2 d . . .
Cl24 Cl 1.1405(4) 0.2050(3) 0.5644(3) 0.0541(14) Uani 1 2 d . . .
S1 S 0.4009(3) -0.1101(3) 0.7723(3) 0.0461(13) Uani 1 2 d . . .
S2 S 0.7963(3) -0.2588(3) 0.7489(3) 0.0511(14) Uani 1 2 d . . .
S3 S 0.9327(4) 0.3927(3) 0.7818(3) 0.0504(14) Uani 1 2 d . . .
S4 S 1.2989(3) 0.2106(3) 0.7413(3) 0.0450(13) Uani 1 2 d . . .
N1 N 0.5846(10) -0.1209(8) 0.7851(8) 0.037(4) Uani 1 2 d . . .
N2 N 0.6135(9) -0.2484(8) 0.7390(7) 0.035(4) Uani 1 2 d . . .
N3 N 1.1088(10) 0.3689(7) 0.7835(8) 0.035(4) Uani 1 2 d . . .
N4 N 1.1222(9) 0.2342(8) 0.7356(7) 0.035(4) Uani 1 2 d . . .
C1 C 0.6177(11) -0.3142(11) 0.7113(10) 0.037(5) Uani 1 2 d . . .
C2 C 0.5369(13) -0.3760(11) 0.6775(10) 0.042(5) Uani 1 2 d . . .
C3 C 0.5388(14) -0.4401(11) 0.6468(11) 0.052(6) Uani 1 2 d . . .
C4 C 0.6210(14) -0.4494(13) 0.6402(12) 0.061(7) Uani 1 2 d . . .
C5 C 0.6983(14) -0.3929(13) 0.6744(12) 0.063(7) Uani 1 2 d . . .
C6 C 0.6963(13) -0.3254(11) 0.7098(11) 0.048(5) Uani 1 2 d . . .
C7 C 0.7735(12) -0.1833(12) 0.7802(11) 0.051(6) Uani 1 2 d . . .
C8 C 0.8433(12) -0.1186(11) 0.8163(9) 0.040(5) Uani 1 2 d . . .
C9 C 0.8299(12) -0.0541(10) 0.8391(10) 0.038(5) Uani 1 2 d . . .
C10 C 0.7421(13) -0.0558(10) 0.8261(9) 0.041(5) Uani 1 2 d . . .
C11 C 0.6743(12) -0.1187(11) 0.7918(10) 0.043(5) Uani 1 2 d . . .
C12 C 0.6844(13) -0.1865(11) 0.7699(9) 0.036(4) Uani 1 2 d . . .
C13 C 0.5500(12) -0.1226(9) 0.7227(9) 0.032(4) Uani 1 2 d . . .
C14 C 0.5950(12) -0.1319(9) 0.6661(10) 0.035(4) Uani 1 2 d . . .
C15 C 0.5589(13) -0.1415(10) 0.6007(10) 0.041(5) Uani 1 2 d . . .
C16 C 0.4736(13) -0.1418(10) 0.5892(10) 0.039(5) Uani 1 2 d . . .
C17 C 0.4290(13) -0.1299(8) 0.6459(9) 0.034(4) Uani 1 2 d . . .
C18 C 0.4677(13) -0.1204(10) 0.7089(10) 0.036(4) Uani 1 2 d . . .
C19 C 0.4520(12) -0.1190(10) 0.8388(10) 0.044(5) Uani 1 2 d . . .
C20 C 0.4088(13) -0.1251(10) 0.8983(11) 0.047(6) Uani 1 2 d . . .
C21 C 0.4456(13) -0.1312(11) 0.9546(10) 0.044(5) Uani 1 2 d . . .
C22 C 0.5260(13) -0.1371(11) 0.9540(11) 0.052(6) Uani 1 2 d . . .
C23 C 0.5729(13) -0.1348(10) 0.8985(10) 0.044(5) Uani 1 2 d . . .
C24 C 0.5384(12) -0.1245(9) 0.8421(9) 0.034(4) Uani 1 2 d . . .
C25 C 0.620(2) -0.5230(17) 0.5982(19) 0.107(13) Uani 1 2 d . . .
C26 C 0.565(2) -0.5840(16) 0.630(2) 0.117(14) Uani 1 2 d . . .
C27 C 0.583(2) -0.5380(17) 0.5256(17) 0.108(12) Uani 1 2 d . . .
C28 C 0.7156(16) -0.5230(17) 0.597(2) 0.142(18) Uani 1 2 d . . .
C29 C 0.9067(16) 0.0204(12) 0.8811(12) 0.059(6) Uiso 1 2 d . . .
C30 C 0.867(4) 0.054(3) 0.945(3) 0.21(2) Uiso 1 2 d . . .
C31 C 0.973(2) 0.0030(18) 0.9199(17) 0.108(11) Uiso 1 2 d . . .
C32 C 0.973(3) 0.038(2) 0.823(2) 0.160(17) Uiso 1 2 d . . .
C33 C 0.4273(14) -0.1635(12) 0.5158(12) 0.056(6) Uani 1 2 d . . .
C34 C 0.4092(15) -0.2455(11) 0.4827(11) 0.052(6) Uani 1 2 d . . .
C35 C 0.3390(14) -0.1509(16) 0.5148(13) 0.070(7) Uani 1 2 d . . .
C36 C 0.4907(14) -0.1084(13) 0.4777(10) 0.052(6) Uani 1 2 d . . .
C37 C 0.3941(14) -0.1348(10) 1.0195(10) 0.046(5) Uani 1 2 d . . .
C38 C 0.4541(17) -0.0647(16) 1.0754(13) 0.087(9) Uani 1 2 d . . .
C39 C 0.3836(18) -0.2076(14) 1.0373(16) 0.085(9) Uani 1 2 d . . .
C40 C 0.3042(17) -0.1300(18) 1.0083(12) 0.080(9) Uani 1 2 d . . .
C41 C 1.0671(13) 0.3660(11) 0.8417(10) 0.042(5) Uani 1 2 d . . .
C42 C 1.1018(14) 0.3555(12) 0.8976(10) 0.055(6) Uani 1 2 d . . .
C43 C 1.0624(15) 0.3510(12) 0.9540(12) 0.057(6) Uani 1 2 d . . .
C44 C 0.9852(14) 0.3625(10) 0.9590(9) 0.043(5) Uani 1 2 d . . .
C45 C 0.9472(16) 0.3746(10) 0.9054(10) 0.055(6) Uani 1 2 d . . .
C46 C 0.9887(13) 0.3780(10) 0.8454(9) 0.041(5) Uani 1 2 d . . .
C47 C 0.9913(12) 0.3777(9) 0.7155(9) 0.032(4) Uani 1 2 d . . .
C48 C 0.9554(10) 0.3772(8) 0.6508(10) 0.032(4) Uani 1 2 d . . .
C49 C 0.9946(11) 0.3671(9) 0.5943(9) 0.033(4) Uani 1 2 d . . .
C50 C 1.0755(10) 0.3603(9) 0.6048(10) 0.033(4) Uani 1 2 d . . .
C51 C 1.1156(12) 0.3609(9) 0.6656(9) 0.034(4) Uani 1 2 d . . .
C52 C 1.0719(12) 0.3696(10) 0.7201(9) 0.036(4) Uani 1 2 d . . .
C53 C 1.1199(13) 0.1684(10) 0.7080(10) 0.038(4) Uani 1 2 d . . .
C54 C 1.0380(12) 0.1114(9) 0.6791(9) 0.034(4) Uiso 1 2 d . . .
C55 C 1.0304(12) 0.0443(13) 0.6464(10) 0.054(6) Uani 1 2 d . . .
C56 C 1.1055(13) 0.0258(12) 0.6403(11) 0.058(7) Uani 1 2 d . . .
C57 C 1.1893(12) 0.0791(11) 0.6711(10) 0.047(5) Uani 1 2 d . . .
C58 C 1.1969(13) 0.1484(10) 0.7043(10) 0.042(5) Uani 1 2 d . . .
C59 C 1.2854(12) 0.2907(10) 0.7689(9) 0.034(4) Uani 1 2 d . . .
C60 C 1.3590(12) 0.3540(10) 0.8037(10) 0.044(5) Uani 1 2 d . . .
C61 C 1.3526(11) 0.4207(11) 0.8249(9) 0.036(5) Uani 1 2 d . . .
C62 C 1.2697(12) 0.4243(9) 0.8167(9) 0.035(4) Uani 1 2 d . . .
C63 C 1.1937(13) 0.3635(10) 0.7878(9) 0.042(5) Uani 1 2 d . . .
C64 C 1.1986(12) 0.2933(10) 0.7629(10) 0.038(5) Uani 1 2 d . . .
C65 C 0.9401(16) 0.3584(15) 1.0281(10) 0.072(8) Uani 1 2 d . . .
C66 C 0.8446(17) 0.362(2) 1.0155(13) 0.130(16) Uani 1 2 d . . .
C67 C 0.930(2) 0.2821(18) 1.0459(18) 0.102(10) Uani 1 2 d . . .
C68 C 0.996(2) 0.4262(17) 1.0810(13) 0.111(13) Uani 1 2 d . . .
C69 C 0.9535(12) 0.3619(10) 0.5245(9) 0.034(4) Uani 1 2 d . . .
C70 C 0.9279(14) 0.2807(11) 0.4806(10) 0.049(5) Uani 1 2 d . . .
C71 C 0.8727(14) 0.3820(11) 0.5268(11) 0.051(5) Uiso 1 2 d . . .
C72 C 1.0265(12) 0.4150(9) 0.4915(9) 0.035(4) Uani 1 2 d . . .
C73 C 1.0948(17) -0.0528(14) 0.6003(17) 0.091(10) Uani 1 2 d . . .
C74 C 1.186(2) -0.0645(17) 0.5955(16) 0.099(10) Uiso 1 2 d . . .
C75 C 1.0297(18) -0.1126(13) 0.6368(18) 0.096(11) Uani 1 2 d . . .
C76 C 1.056(2) -0.0649(19) 0.5245(18) 0.123(14) Uani 1 2 d . . .
C77 C 1.4370(12) 0.4899(11) 0.8606(11) 0.050(6) Uani 1 2 d . . .
C78 C 1.4121(16) 0.5468(12) 0.9150(12) 0.065(7) Uani 1 2 d . . .
C79 C 1.4776(14) 0.5267(10) 0.8061(10) 0.051(6) Uani 1 2 d . . .
C80 C 1.5045(16) 0.4666(13) 0.8943(14) 0.076(8) Uani 1 2 d . . .
C81 C -0.208(2) 0.0118(17) 0.1822(18) 0.108(11) Uani 1 2 d . . .
C82 C -0.303(2) -0.0377(15) 0.1745(14) 0.087(9) Uani 1 2 d . . .
C83 C -0.3321(11) -0.0427(9) 0.2398(9) 0.030(4) Uiso 1 2 d . . .
C84 C -0.4230(15) -0.0873(15) 0.2376(13) 0.074(8) Uani 1 2 d . . .
C85 C -0.4445(17) -0.0862(15) 0.3105(13) 0.075(8) Uani 1 2 d . . .
C86 C -0.7221 -0.4848 0.1458 0.0253 Uiso 1 2 d . . .
C87 C -0.744(3) -0.5561(19) 0.1771(19) 0.119(12) Uiso 1 2 d . . .
C88 C -0.826(3) -0.550(2) 0.217(2) 0.161(17) Uiso 1 2 d . . .
C89 C -0.8689(16) -0.6180(13) 0.2450(12) 0.062(6) Uiso 1 2 d . . .
C90 C -0.9408(18) -0.6278(14) 0.2669(13) 0.071(7) Uiso 1 2 d . . .
C91 C -0.986(2) -0.6923(15) 0.2984(15) 0.088(8) Uiso 1 2 d . . .
H22 H 1.07164 0.24032 0.73655 0.0418 Uiso 1 2 calc R . .
H37 H 1.10599 0.35456 0.56622 0.0390 Uiso 1 2 calc R . .
H41 H 0.65291 -0.13161 0.67278 0.0426 Uiso 1 2 calc R . .
H42 H 1.26567 0.47115 0.83192 0.0417 Uiso 1 2 calc R . .
H43 H 0.98562 0.12119 0.68303 0.0406 Uiso 1 2 calc R . .
H44 H 0.89246 0.38085 0.90808 0.0660 Uiso 1 2 calc R . .
H49 H 0.97322 0.00766 0.62658 0.0651 Uiso 1 2 calc R . .
H52 H 0.90135 0.38431 0.64745 0.0379 Uiso 1 2 calc R . .
H53 H 0.37176 -0.12862 0.6401 0.0406 Uiso 1 2 calc R . .
H61 H 0.59177 -0.14792 0.5637 0.0492 Uiso 1 2 calc R . .
H62 H 0.73177 -0.01185 0.84195 0.0493 Uiso 1 2 calc R . .
H64 H 1.41423 0.35028 0.81272 0.0529 Uiso 1 2 calc R . .
H68 H 1.15767 0.35112 0.89672 0.0660 Uiso 1 2 calc R . .
H80 H 0.62815 -0.14024 0.89972 0.0524 Uiso 1 2 calc R . .
H83 H 1.17079 0.35562 0.66887 0.0411 Uiso 1 2 calc R . .
H84 H 0.4818 -0.37016 0.67753 0.0504 Uiso 1 2 calc R . .
H88 H 0.35075 -0.12476 0.89786 0.0568 Uiso 1 2 calc R . .
H89 H 0.90058 -0.11882 0.82512 0.0478 Uiso 1 2 calc R . .
H102 H 1.24031 0.06718 0.66883 0.0567 Uiso 1 2 calc R . .
H105 H 0.55105 -0.14319 0.99375 0.0629 Uiso 1 2 calc R . .
H112 H 1.08785 0.33981 0.99033 0.0684 Uiso 1 2 calc R . .
H119 H 0.7529 -0.39949 0.67396 0.0754 Uiso 1 2 calc R . .
H132 H 0.4843 -0.48126 0.62848 0.0627 Uiso 1 2 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Sb1 Cl1 2.373(6) yes . .
Sb1 Cl2 2.358(5) yes . .
Sb1 Cl3 2.371(6) yes . .
Sb1 Cl4 2.314(8) yes . .
Sb1 Cl5 2.384(7) yes . .
Sb1 Cl6 2.345(6) yes . .
Sb2 Cl7 2.362(7) yes . .
Sb2 Cl8 2.356(6) yes . .
Sb2 Cl9 2.366(7) yes . .
Sb2 Cl10 2.370(6) yes . .
Sb2 Cl11 2.362(6) yes . .
Sb2 Cl12 2.364(6) yes . .
Sb3 Cl13 2.344(6) yes . .
Sb3 Cl14 2.352(6) yes . .
Sb3 Cl15 2.353(7) yes . .
Sb3 Cl16 2.358(8) yes . .
Sb3 Cl17 2.331(6) yes . .
Sb3 Cl18 2.356(8) yes . .
Sb4 Cl19 2.346(5) yes . .
Sb4 Cl20 2.360(5) yes . .
Sb4 Cl21 2.357(5) yes . .
Sb4 Cl22 2.367(8) yes . .
Sb4 Cl23 2.378(8) yes . .
Sb4 Cl24 2.351(6) yes . .
S1 C18 1.74(2) yes . .
S1 C19 1.65(2) yes . .
S2 C6 1.700(17) yes . .
S2 C7 1.69(3) yes . .
S3 C46 1.71(2) yes . .
S3 C47 1.71(2) yes . .
S4 C58 1.684(17) yes . .
S4 C59 1.68(2) yes . .
N1 C11 1.45(3) yes . .
N1 C13 1.37(2) yes . .
N1 C24 1.40(2) yes . .
N2 C1 1.35(3) yes . .
N2 C12 1.342(19) yes . .
N3 C41 1.38(3) yes . .
N3 C52 1.42(3) yes . .
N3 C63 1.43(3) yes . .
N4 C53 1.30(3) yes . .
N4 C64 1.350(19) yes . .
C1 C2 1.44(2) yes . .
C1 C6 1.39(3) yes . .
C2 C3 1.31(3) yes . .
C3 C4 1.43(4) yes . .
C4 C5 1.37(3) yes . .
C4 C25 1.53(4) yes . .
C5 C6 1.40(3) yes . .
C7 C8 1.39(2) yes . .
C7 C12 1.44(3) yes . .
C8 C9 1.38(3) yes . .
C9 C10 1.44(3) yes . .
C9 C29 1.58(2) yes . .
C10 C11 1.35(2) yes . .
C11 C12 1.41(3) yes . .
C13 C14 1.40(3) yes . .
C13 C18 1.38(3) yes . .
C14 C15 1.38(3) yes . .
C15 C16 1.41(3) yes . .
C16 C17 1.40(3) yes . .
C16 C33 1.55(3) yes . .
C17 C18 1.36(3) yes . .
C19 C20 1.43(3) yes . .
C19 C24 1.46(3) yes . .
C20 C21 1.33(3) yes . .
C21 C22 1.36(3) yes . .
C21 C37 1.59(3) yes . .
C22 C23 1.38(3) yes . .
C23 C24 1.36(3) yes . .
C25 C26 1.51(5) yes . .
C25 C27 1.51(5) yes . .
C25 C28 1.56(5) yes . .
C29 C30 1.59(7) yes . .
C29 C31 1.52(5) yes . .
C29 C32 1.64(6) yes . .
C33 C34 1.54(3) yes . .
C33 C35 1.56(4) yes . .
C33 C36 1.57(3) yes . .
C37 C38 1.55(3) yes . .
C37 C39 1.54(4) yes . .
C37 C40 1.52(4) yes . .
C41 C42 1.35(3) yes . .
C41 C46 1.39(3) yes . .
C42 C43 1.34(3) yes . .
C43 C44 1.37(4) yes . .
C44 C45 1.36(3) yes . .
C44 C65 1.61(3) yes . .
C45 C46 1.42(3) yes . .
C47 C48 1.43(3) yes . .
C47 C52 1.39(3) yes . .
C48 C49 1.34(3) yes . .
C49 C50 1.39(3) yes . .
C49 C69 1.52(3) yes . .
C50 C51 1.38(3) yes . .
C51 C52 1.35(3) yes . .
C53 C54 1.39(2) yes . .
C53 C58 1.46(3) yes . .
C54 C55 1.32(3) yes . .
C55 C56 1.41(3) yes . .
C56 C57 1.40(2) yes . .
C56 C73 1.55(4) yes . .
C57 C58 1.36(3) yes . .
C59 C60 1.40(2) yes . .
C59 C64 1.44(3) yes . .
C60 C61 1.36(3) yes . .
C61 C62 1.39(3) yes . .
C61 C77 1.55(2) yes . .
C62 C63 1.37(2) yes . .
C63 C64 1.42(3) yes . .
C65 C66 1.61(5) yes . .
C65 C67 1.61(5) yes . .
C65 C68 1.48(3) yes . .
C69 C70 1.56(3) yes . .
C69 C71 1.52(3) yes . .
C69 C72 1.56(2) yes . .
C73 C74 1.60(5) yes . .
C73 C75 1.62(4) yes . .
C73 C76 1.59(5) yes . .
C77 C78 1.58(3) yes . .
C77 C79 1.50(3) yes . .
C77 C80 1.55(4) yes . .
C81 C82 1.48(4) yes . .
C82 C83 1.44(3) yes . .
C83 C84 1.41(3) yes . .
C84 C85 1.53(4) yes . .
C86 C87 1.62(4) yes . .
C87 C88 1.60(7) yes . .
C88 C89 1.53(6) yes . .
C89 C90 1.23(4) yes . .
C90 C91 1.52(4) yes . .
N4 H22 0.880 no . .
C2 H84 0.950 no . .
C3 H132 0.950 no . .
C5 H119 0.950 no . .
C8 H89 0.950 no . .
C10 H62 0.950 no . .
C14 H41 0.950 no . .
C15 H61 0.950 no . .
C17 H53 0.950 no . .
C20 H88 0.950 no . .
C22 H105 0.950 no . .
C23 H80 0.950 no . .
C42 H68 0.950 no . .
C43 H112 0.950 no . .
C45 H44 0.950 no . .
C48 H52 0.950 no . .
C50 H37 0.950 no . .
C51 H83 0.950 no . .
C54 H43 0.950 no . .
C55 H49 0.950 no . .
C57 H102 0.950 no . .
C60 H64 0.950 no . .
C62 H42 0.950 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
Cl1 Sb1 Cl2 90.2(2) yes . . .
Cl1 Sb1 Cl3 89.0(2) yes . . .
Cl1 Sb1 Cl4 179.46(19) yes . . .
Cl1 Sb1 Cl5 88.3(2) yes . . .
Cl1 Sb1 Cl6 88.5(2) yes . . .
Cl2 Sb1 Cl3 90.0(2) yes . . .
Cl2 Sb1 Cl4 90.3(3) yes . . .
Cl2 Sb1 Cl5 88.9(2) yes . . .
Cl2 Sb1 Cl6 178.7(3) yes . . .
Cl3 Sb1 Cl4 90.7(3) yes . . .
Cl3 Sb1 Cl5 177.2(2) yes . . .
Cl3 Sb1 Cl6 90.2(2) yes . . .
Cl4 Sb1 Cl5 92.0(3) yes . . .
Cl4 Sb1 Cl6 91.0(3) yes . . .
Cl5 Sb1 Cl6 90.8(2) yes . . .
Cl7 Sb2 Cl8 90.0(2) yes . . .
Cl7 Sb2 Cl9 90.8(2) yes . . .
Cl7 Sb2 Cl10 179.0(2) yes . . .
Cl7 Sb2 Cl11 90.5(2) yes . . .
Cl7 Sb2 Cl12 89.0(2) yes . . .
Cl8 Sb2 Cl9 89.8(2) yes . . .
Cl8 Sb2 Cl10 89.3(2) yes . . .
Cl8 Sb2 Cl11 179.5(2) yes . . .
Cl8 Sb2 Cl12 89.9(2) yes . . .
Cl9 Sb2 Cl10 89.9(2) yes . . .
Cl9 Sb2 Cl11 90.0(2) yes . . .
Cl9 Sb2 Cl12 179.7(3) yes . . .
Cl10 Sb2 Cl11 90.2(2) yes . . .
Cl10 Sb2 Cl12 90.2(2) yes . . .
Cl11 Sb2 Cl12 90.3(2) yes . . .
Cl13 Sb3 Cl14 89.7(2) yes . . .
Cl13 Sb3 Cl15 90.3(2) yes . . .
Cl13 Sb3 Cl16 178.7(2) yes . . .
Cl13 Sb3 Cl17 88.6(2) yes . . .
Cl13 Sb3 Cl18 89.7(3) yes . . .
Cl14 Sb3 Cl15 88.6(2) yes . . .
Cl14 Sb3 Cl16 91.5(2) yes . . .
Cl14 Sb3 Cl17 178.2(3) yes . . .
Cl14 Sb3 Cl18 89.8(2) yes . . .
Cl15 Sb3 Cl16 89.2(3) yes . . .
Cl15 Sb3 Cl17 91.9(2) yes . . .
Cl15 Sb3 Cl18 178.4(2) yes . . .
Cl16 Sb3 Cl17 90.3(2) yes . . .
Cl16 Sb3 Cl18 90.9(3) yes . . .
Cl17 Sb3 Cl18 89.7(2) yes . . .
Cl19 Sb4 Cl20 89.66(19) yes . . .
Cl19 Sb4 Cl21 179.9(2) yes . . .
Cl19 Sb4 Cl22 90.4(2) yes . . .
Cl19 Sb4 Cl23 90.1(2) yes . . .
Cl19 Sb4 Cl24 90.22(19) yes . . .
Cl20 Sb4 Cl21 90.27(19) yes . . .
Cl20 Sb4 Cl22 90.2(2) yes . . .
Cl20 Sb4 Cl23 90.3(2) yes . . .
Cl20 Sb4 Cl24 179.7(2) yes . . .
Cl21 Sb4 Cl22 89.5(2) yes . . .
Cl21 Sb4 Cl23 90.0(2) yes . . .
Cl21 Sb4 Cl24 89.85(19) yes . . .
Cl22 Sb4 Cl23 179.3(2) yes . . .
Cl22 Sb4 Cl24 90.1(2) yes . . .
Cl23 Sb4 Cl24 89.3(2) yes . . .
C18 S1 C19 103.3(11) yes . . .
C6 S2 C7 104.1(11) yes . . .
C46 S3 C47 101.3(11) yes . . .
C58 S4 C59 104.5(10) yes . . .
C11 N1 C13 117.4(16) yes . . .
C11 N1 C24 117.8(16) yes . . .
C13 N1 C24 124.8(17) yes . . .
C1 N2 C12 124.0(18) yes . . .
C41 N3 C52 126.0(17) yes . . .
C41 N3 C63 115.2(17) yes . . .
C52 N3 C63 118.5(16) yes . . .
C53 N4 C64 122.9(18) yes . . .
N2 C1 C2 118.6(19) yes . . .
N2 C1 C6 123.8(14) yes . . .
C2 C1 C6 117.5(19) yes . . .
C1 C2 C3 121(2) yes . . .
C2 C3 C4 121.6(17) yes . . .
C3 C4 C5 119(2) yes . . .
C3 C4 C25 119.4(18) yes . . .
C5 C4 C25 122(2) yes . . .
C4 C5 C6 120(2) yes . . .
S2 C6 C1 123.0(16) yes . . .
S2 C6 C5 115.5(17) yes . . .
C1 C6 C5 121.5(16) yes . . .
S2 C7 C8 117.8(18) yes . . .
S2 C7 C12 120.7(13) yes . . .
C8 C7 C12 122(2) yes . . .
C7 C8 C9 120(2) yes . . .
C8 C9 C10 118.6(14) yes . . .
C8 C9 C29 122.1(19) yes . . .
C10 C9 C29 119.3(19) yes . . .
C9 C10 C11 121(2) yes . . .
N1 C11 C10 120(2) yes . . .
N1 C11 C12 117.3(14) yes . . .
C10 C11 C12 122(2) yes . . .
N2 C12 C7 124(2) yes . . .
N2 C12 C11 120(2) yes . . .
C7 C12 C11 116.1(15) yes . . .
N1 C13 C14 120.5(19) yes . . .
N1 C13 C18 124.5(17) yes . . .
C14 C13 C18 114.8(17) yes . . .
C13 C14 C15 122.9(19) yes . . .
C14 C15 C16 119.9(19) yes . . .
C15 C16 C17 117.7(18) yes . . .
C15 C16 C33 120.1(19) yes . . .
C17 C16 C33 121.7(19) yes . . .
C16 C17 C18 120(2) yes . . .
S1 C18 C13 121.9(15) yes . . .
S1 C18 C17 113.3(16) yes . . .
C13 C18 C17 124.7(19) yes . . .
S1 C19 C20 119.2(17) yes . . .
S1 C19 C24 125.6(16) yes . . .
C20 C19 C24 115(2) yes . . .
C19 C20 C21 123(2) yes . . .
C20 C21 C22 119(2) yes . . .
C20 C21 C37 120(2) yes . . .
C22 C21 C37 121(2) yes . . .
C21 C22 C23 123(2) yes . . .
C22 C23 C24 119(2) yes . . .
N1 C24 C19 118.8(18) yes . . .
N1 C24 C23 120.2(19) yes . . .
C19 C24 C23 120.9(18) yes . . .
C4 C25 C26 108(3) yes . . .
C4 C25 C27 110(3) yes . . .
C4 C25 C28 112(2) yes . . .
C26 C25 C27 111(2) yes . . .
C26 C25 C28 108(3) yes . . .
C27 C25 C28 107(3) yes . . .
C9 C29 C30 107(2) yes . . .
C9 C29 C31 110(2) yes . . .
C9 C29 C32 99.8(19) yes . . .
C30 C29 C31 98(3) yes . . .
C30 C29 C32 146(3) yes . . .
C31 C29 C32 91(3) yes . . .
C16 C33 C34 109(2) yes . . .
C16 C33 C35 111.3(19) yes . . .
C16 C33 C36 106.9(14) yes . . .
C34 C33 C35 110.6(17) yes . . .
C34 C33 C36 113.1(19) yes . . .
C35 C33 C36 106(2) yes . . .
C21 C37 C38 105.1(16) yes . . .
C21 C37 C39 107(2) yes . . .
C21 C37 C40 112.7(19) yes . . .
C38 C37 C39 113(2) yes . . .
C38 C37 C40 108(2) yes . . .
C39 C37 C40 111(2) yes . . .
N3 C41 C42 123(2) yes . . .
N3 C41 C46 119.9(19) yes . . .
C42 C41 C46 117.5(19) yes . . .
C41 C42 C43 124(2) yes . . .
C42 C43 C44 120(2) yes . . .
C43 C44 C45 120(2) yes . . .
C43 C44 C65 119(2) yes . . .
C45 C44 C65 122(2) yes . . .
C44 C45 C46 120(2) yes . . .
S3 C46 C41 126.0(15) yes . . .
S3 C46 C45 115.2(18) yes . . .
C41 C46 C45 119(2) yes . . .
S3 C47 C48 116.2(15) yes . . .
S3 C47 C52 125.8(15) yes . . .
C48 C47 C52 117.9(17) yes . . .
C47 C48 C49 122.9(18) yes . . .
C48 C49 C50 114.4(18) yes . . .
C48 C49 C69 123.0(18) yes . . .
C50 C49 C69 122.7(17) yes . . .
C49 C50 C51 126.6(18) yes . . .
C50 C51 C52 116.1(19) yes . . .
N3 C52 C47 119.4(17) yes . . .
N3 C52 C51 118.6(19) yes . . .
C47 C52 C51 122.0(19) yes . . .
N4 C53 C54 119(2) yes . . .
N4 C53 C58 125.4(15) yes . . .
C54 C53 C58 116.1(18) yes . . .
C53 C54 C55 123(2) yes . . .
C54 C55 C56 121.3(16) yes . . .
C55 C56 C57 119(2) yes . . .
C55 C56 C73 120.2(17) yes . . .
C57 C56 C73 121(2) yes . . .
C56 C57 C58 119(2) yes . . .
S4 C58 C53 120.9(14) yes . . .
S4 C58 C57 117.6(17) yes . . .
C53 C58 C57 121.5(15) yes . . .
S4 C59 C60 118.6(17) yes . . .
S4 C59 C64 121.2(11) yes . . .
C60 C59 C64 120.0(18) yes . . .
C59 C60 C61 121(2) yes . . .
C60 C61 C62 119.1(14) yes . . .
C60 C61 C77 119.0(18) yes . . .
C62 C61 C77 121.8(19) yes . . .
C61 C62 C63 122.9(19) yes . . .
N3 C63 C62 121.1(19) yes . . .
N3 C63 C64 119.3(14) yes . . .
C62 C63 C64 119(2) yes . . .
N4 C64 C59 124.8(18) yes . . .
N4 C64 C63 118.0(19) yes . . .
C59 C64 C63 117.2(14) yes . . .
C44 C65 C66 107(2) yes . . .
C44 C65 C67 109(2) yes . . .
C44 C65 C68 107.2(18) yes . . .
C66 C65 C67 111(2) yes . . .
C66 C65 C68 107(3) yes . . .
C67 C65 C68 114(2) yes . . .
C49 C69 C70 107.5(17) yes . . .
C49 C69 C71 113.3(16) yes . . .
C49 C69 C72 107.9(13) yes . . .
C70 C69 C71 110.6(14) yes . . .
C70 C69 C72 107.9(15) yes . . .
C71 C69 C72 109.6(18) yes . . .
C56 C73 C74 114.4(18) yes . . .
C56 C73 C75 108(2) yes . . .
C56 C73 C76 107(3) yes . . .
C74 C73 C75 108(3) yes . . .
C74 C73 C76 106(3) yes . . .
C75 C73 C76 112(2) yes . . .
C61 C77 C78 111.1(16) yes . . .
C61 C77 C79 106.4(16) yes . . .
C61 C77 C80 110.5(19) yes . . .
C78 C77 C79 108.4(19) yes . . .
C78 C77 C80 110.5(18) yes . . .
C79 C77 C80 109.7(18) yes . . .
C81 C82 C83 110(2) yes . . .
C82 C83 C84 114.4(18) yes . . .
C83 C84 C85 108.7(18) yes . . .
C86 C87 C88 99(3) yes . . .
C87 C88 C89 111(4) yes . . .
C88 C89 C90 118(3) yes . . .
C89 C90 C91 121(3) yes . . .
C53 N4 H22 118.552 no . . .
C64 N4 H22 118.553 no . . .
C1 C2 H84 119.727 no . . .
C3 C2 H84 119.724 no . . .
C2 C3 H132 119.221 no . . .
C4 C3 H132 119.199 no . . .
C4 C5 H119 120.211 no . . .
C6 C5 H119 120.211 no . . .
C7 C8 H89 119.873 no . . .
C9 C8 H89 119.866 no . . .
C9 C10 H62 119.450 no . . .
C11 C10 H62 119.437 no . . .
C13 C14 H41 118.537 no . . .
C15 C14 H41 118.557 no . . .
C14 C15 H61 120.055 no . . .
C16 C15 H61 120.050 no . . .
C16 C17 H53 120.074 no . . .
C18 C17 H53 120.069 no . . .
C19 C20 H88 118.382 no . . .
C21 C20 H88 118.386 no . . .
C21 C22 H105 118.409 no . . .
C23 C22 H105 118.396 no . . .
C22 C23 H80 120.671 no . . .
C24 C23 H80 120.671 no . . .
C41 C42 H68 117.966 no . . .
C43 C42 H68 117.965 no . . .
C42 C43 H112 120.215 no . . .
C44 C43 H112 120.199 no . . .
C44 C45 H44 119.842 no . . .
C46 C45 H44 119.848 no . . .
C47 C48 H52 118.539 no . . .
C49 C48 H52 118.529 no . . .
C49 C50 H37 116.714 no . . .
C51 C50 H37 116.714 no . . .
C50 C51 H83 121.944 no . . .
C52 C51 H83 121.931 no . . .
C53 C54 H43 118.733 no . . .
C55 C54 H43 118.732 no . . .
C54 C55 H49 119.339 no . . .
C56 C55 H49 119.319 no . . .
C56 C57 H102 120.400 no . . .
C58 C57 H102 120.408 no . . .
C59 C60 H64 119.526 no . . .
C61 C60 H64 119.521 no . . .
C61 C62 H42 118.568 no . . .
C63 C62 H42 118.575 no . . .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C18 S1 C19 C20 -170.4(12) no . . . .
C18 S1 C19 C24 6.8(16) no . . . .
C19 S1 C18 C13 -9.2(15) no . . . .
C19 S1 C18 C17 167.5(11) no . . . .
C6 S2 C7 C8 179.4(16) no . . . .
C6 S2 C7 C12 -0(2) no . . . .
C7 S2 C6 C1 -4(2) no . . . .
C7 S2 C6 C5 175.0(15) no . . . .
C46 S3 C47 C48 173.0(10) no . . . .
C46 S3 C47 C52 -10.2(15) no . . . .
C47 S3 C46 C41 6.6(14) no . . . .
C47 S3 C46 C45 -170.3(10) no . . . .
C58 S4 C59 C60 178.7(13) no . . . .
C58 S4 C59 C64 4.7(16) no . . . .
C59 S4 C58 C53 -6.5(17) no . . . .
C59 S4 C58 C57 173.7(14) no . . . .
C11 N1 C13 C14 8(2) no . . . .
C11 N1 C13 C18 -176.1(14) no . . . .
C13 N1 C11 C10 107.7(18) no . . . .
C13 N1 C11 C12 -81(2) no . . . .
C11 N1 C24 C19 173.7(13) no . . . .
C11 N1 C24 C23 -8(2) no . . . .
C24 N1 C11 C10 -75(2) no . . . .
C24 N1 C11 C12 96.2(18) no . . . .
C13 N1 C24 C19 -9(2) no . . . .
C13 N1 C24 C23 169.1(14) no . . . .
C24 N1 C13 C14 -168.6(14) no . . . .
C24 N1 C13 C18 7(3) no . . . .
C1 N2 C12 C7 -3(3) no . . . .
C1 N2 C12 C11 174.2(16) no . . . .
C12 N2 C1 C2 -178.0(16) no . . . .
C12 N2 C1 C6 -2(3) no . . . .
C41 N3 C52 C47 9(2) no . . . .
C41 N3 C52 C51 -169.9(15) no . . . .
C52 N3 C41 C42 171.0(14) no . . . .
C52 N3 C41 C46 -12(2) no . . . .
C41 N3 C63 C62 -83(2) no . . . .
C41 N3 C63 C64 96.0(18) no . . . .
C63 N3 C41 C42 -3(2) no . . . .
C63 N3 C41 C46 173.8(13) no . . . .
C52 N3 C63 C62 103.1(18) no . . . .
C52 N3 C63 C64 -78(2) no . . . .
C63 N3 C52 C47 -177.6(13) no . . . .
C63 N3 C52 C51 4(2) no . . . .
C53 N4 C64 C59 -4(3) no . . . .
C53 N4 C64 C63 176.1(17) no . . . .
C64 N4 C53 C54 -177.8(16) no . . . .
C64 N4 C53 C58 2(3) no . . . .
N2 C1 C2 C3 176.5(17) no . . . .
N2 C1 C6 S2 5(3) no . . . .
N2 C1 C6 C5 -173.4(18) no . . . .
C2 C1 C6 S2 -178.4(17) no . . . .
C2 C1 C6 C5 3(3) no . . . .
C6 C1 C2 C3 0(3) no . . . .
C1 C2 C3 C4 -6(3) no . . . .
C2 C3 C4 C5 9(4) no . . . .
C2 C3 C4 C25 -174(2) no . . . .
C3 C4 C5 C6 -6(4) no . . . .
C3 C4 C25 C26 -60(3) no . . . .
C3 C4 C25 C27 61(3) no . . . .
C3 C4 C25 C28 -180(2) no . . . .
C5 C4 C25 C26 117(3) no . . . .
C5 C4 C25 C27 -122(3) no . . . .
C5 C4 C25 C28 -2(4) no . . . .
C25 C4 C5 C6 177(2) no . . . .
C4 C5 C6 S2 -179(2) no . . . .
C4 C5 C6 C1 -0(4) no . . . .
S2 C7 C8 C9 175.7(14) no . . . .
S2 C7 C12 N2 4(3) no . . . .
S2 C7 C12 C11 -173.6(13) no . . . .
C8 C7 C12 N2 -176.0(18) no . . . .
C8 C7 C12 C11 7(3) no . . . .
C12 C7 C8 C9 -4(3) no . . . .
C7 C8 C9 C10 1(3) no . . . .
C7 C8 C9 C29 179.0(17) no . . . .
C8 C9 C10 C11 -1(3) no . . . .
C8 C9 C29 C30 -133(2) no . . . .
C8 C9 C29 C31 -28(3) no . . . .
C8 C9 C29 C32 67(2) no . . . .
C10 C9 C29 C30 45(3) no . . . .
C10 C9 C29 C31 150.0(18) no . . . .
C10 C9 C29 C32 -115.1(19) no . . . .
C29 C9 C10 C11 -178.4(17) no . . . .
C9 C10 C11 N1 174.0(16) no . . . .
C9 C10 C11 C12 3(3) no . . . .
N1 C11 C12 N2 5(3) no . . . .
N1 C11 C12 C7 -177.1(14) no . . . .
C10 C11 C12 N2 176.6(17) no . . . .
C10 C11 C12 C7 -6(3) no . . . .
N1 C13 C14 C15 173.3(14) no . . . .
N1 C13 C18 S1 4(2) no . . . .
N1 C13 C18 C17 -172.7(14) no . . . .
C14 C13 C18 S1 179.4(13) no . . . .
C14 C13 C18 C17 3(2) no . . . .
C18 C13 C14 C15 -3(2) no . . . .
C13 C14 C15 C16 0(3) no . . . .
C14 C15 C16 C17 2(3) no . . . .
C14 C15 C16 C33 -171.3(15) no . . . .
C15 C16 C17 C18 -1(2) no . . . .
C15 C16 C33 C34 64(2) no . . . .
C15 C16 C33 C35 -173.2(16) no . . . .
C15 C16 C33 C36 -58(2) no . . . .
C17 C16 C33 C34 -108(2) no . . . .
C17 C16 C33 C35 14(3) no . . . .
C17 C16 C33 C36 129.1(18) no . . . .
C33 C16 C17 C18 171.5(16) no . . . .
C16 C17 C18 S1 -177.7(13) no . . . .
C16 C17 C18 C13 -1(3) no . . . .
S1 C19 C20 C21 -178.9(11) no . . . .
S1 C19 C24 N1 1(2) no . . . .
S1 C19 C24 C23 -177.2(11) no . . . .
C20 C19 C24 N1 178.5(13) no . . . .
C20 C19 C24 C23 0(2) no . . . .
C24 C19 C20 C21 4(2) no . . . .
C19 C20 C21 C22 -5(3) no . . . .
C19 C20 C21 C37 177.8(14) no . . . .
C20 C21 C22 C23 2(3) no . . . .
C20 C21 C37 C38 -117.3(18) no . . . .
C20 C21 C37 C39 122.4(19) no . . . .
C20 C21 C37 C40 -0(2) no . . . .
C22 C21 C37 C38 65(2) no . . . .
C22 C21 C37 C39 -55(2) no . . . .
C22 C21 C37 C40 -177.9(15) no . . . .
C37 C21 C22 C23 179.6(14) no . . . .
C21 C22 C23 C24 1(3) no . . . .
C22 C23 C24 N1 179.2(14) no . . . .
C22 C23 C24 C19 -2(2) no . . . .
N3 C41 C42 C43 -178.6(15) no . . . .
N3 C41 C46 S3 3(2) no . . . .
N3 C41 C46 C45 179.9(13) no . . . .
C42 C41 C46 S3 179.9(14) no . . . .
C42 C41 C46 C45 -3(2) no . . . .
C46 C41 C42 C43 5(3) no . . . .
C41 C42 C43 C44 -5(3) no . . . .
C42 C43 C44 C45 3(3) no . . . .
C42 C43 C44 C65 -178.7(15) no . . . .
C43 C44 C45 C46 -2(2) no . . . .
C43 C44 C65 C66 -172.1(15) no . . . .
C43 C44 C65 C67 -51(2) no . . . .
C43 C44 C65 C68 73(3) no . . . .
C45 C44 C65 C66 6(2) no . . . .
C45 C44 C65 C67 126.4(18) no . . . .
C45 C44 C65 C68 -109(2) no . . . .
C65 C44 C45 C46 179.9(14) no . . . .
C44 C45 C46 S3 179.4(13) no . . . .
C44 C45 C46 C41 2(2) no . . . .
S3 C47 C48 C49 179.1(10) no . . . .
S3 C47 C52 N3 4(2) no . . . .
S3 C47 C52 C51 -177.3(11) no . . . .
C48 C47 C52 N3 -179.1(13) no . . . .
C48 C47 C52 C51 -1(2) no . . . .
C52 C47 C48 C49 2(2) no . . . .
C47 C48 C49 C50 -3(2) no . . . .
C47 C48 C49 C69 176.1(13) no . . . .
C48 C49 C50 C51 2(2) no . . . .
C48 C49 C69 C70 -112.7(17) no . . . .
C48 C49 C69 C71 10(2) no . . . .
C48 C49 C69 C72 131.2(15) no . . . .
C50 C49 C69 C70 65.9(18) no . . . .
C50 C49 C69 C71 -171.6(13) no . . . .
C50 C49 C69 C72 -50(2) no . . . .
C69 C49 C50 C51 -176.9(13) no . . . .
C49 C50 C51 C52 -0(2) no . . . .
C50 C51 C52 N3 178.4(13) no . . . .
C50 C51 C52 C47 -0(2) no . . . .
N4 C53 C54 C55 175.7(16) no . . . .
N4 C53 C58 S4 4(3) no . . . .
N4 C53 C58 C57 -176.3(18) no . . . .
C54 C53 C58 S4 -176.3(15) no . . . .
C54 C53 C58 C57 3(3) no . . . .
C58 C53 C54 C55 -4(3) no . . . .
C53 C54 C55 C56 2(3) no . . . .
C54 C55 C56 C57 2(3) no . . . .
C54 C55 C56 C73 -178.6(19) no . . . .
C55 C56 C57 C58 -2(3) no . . . .
C55 C56 C73 C74 178(2) no . . . .
C55 C56 C73 C75 -61(3) no . . . .
C55 C56 C73 C76 60(3) no . . . .
C57 C56 C73 C74 -2(4) no . . . .
C57 C56 C73 C75 119(2) no . . . .
C57 C56 C73 C76 -120(2) no . . . .
C73 C56 C57 C58 178(2) no . . . .
C56 C57 C58 S4 179.3(18) no . . . .
C56 C57 C58 C53 -0(3) no . . . .
S4 C59 C60 C61 177.6(13) no . . . .
S4 C59 C64 N4 -0(3) no . . . .
S4 C59 C64 C63 179.8(12) no . . . .
C60 C59 C64 N4 -174.0(17) no . . . .
C60 C59 C64 C63 6(3) no . . . .
C64 C59 C60 C61 -8(3) no . . . .
C59 C60 C61 C62 6(3) no . . . .
C59 C60 C61 C77 -177.4(16) no . . . .
C60 C61 C62 C63 -0(3) no . . . .
C60 C61 C77 C78 -148.3(18) no . . . .
C60 C61 C77 C79 94(2) no . . . .
C60 C61 C77 C80 -25(2) no . . . .
C62 C61 C77 C78 29(3) no . . . .
C62 C61 C77 C79 -89(2) no . . . .
C62 C61 C77 C80 151.8(17) no . . . .
C77 C61 C62 C63 -177.4(17) no . . . .
C61 C62 C63 N3 176.7(17) no . . . .
C61 C62 C63 C64 -2(3) no . . . .
N3 C63 C64 N4 0(3) no . . . .
N3 C63 C64 C59 -179.5(15) no . . . .
C62 C63 C64 N4 179.0(17) no . . . .
C62 C63 C64 C59 -1(3) no . . . .
C81 C82 C83 C84 178(2) no . . . .
C82 C83 C84 C85 -179(2) no . . . .
C86 C87 C88 C89 173(2) no . . . .
C87 C88 C89 C90 -168(2) no . . . .
C88 C89 C90 C91 -177(2) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
S1 N1 3.098(18) no . .
S2 N2 3.077(18) no . .
S3 N3 3.091(19) no . .
S4 N4 3.101(18) no . .
N1 N2 2.74(2) no . .
N2 C3 3.60(2) no . .
N2 C13 3.16(3) no . .
N2 C14 3.15(3) no . .
N2 C24 3.49(3) no . .
N3 N4 2.76(2) no . .
N4 C41 3.44(3) no . .
N4 C51 3.23(3) no . .
N4 C52 3.21(3) no . .
N4 C55 3.54(2) no . .
C1 C4 2.80(3) no . .
C1 C7 2.91(2) no . .
C2 C5 2.78(3) no . .
C3 C6 2.75(2) no . .
C3 C26 3.03(4) no . .
C3 C27 3.07(4) no . .
C5 C26 3.51(3) no . .
C5 C27 3.58(3) no . .
C5 C28 2.85(4) no . .
C6 C12 2.87(3) no . .
C7 C10 2.77(3) no . .
C8 C11 2.79(3) no . .
C8 C31 2.90(3) no . .
C8 C32 3.03(5) no . .
C9 C12 2.84(2) no . .
C10 C13 3.36(3) no . .
C10 C23 3.21(3) no . .
C10 C24 3.14(3) no . .
C10 C30 2.96(5) no . .
C10 C32 3.53(5) no . .
C11 C14 2.75(3) no . .
C11 C23 2.77(3) no . .
C12 C13 3.16(3) no . .
C12 C14 3.15(3) no . .
C12 C23 3.42(3) no . .
C12 C24 3.32(3) no . .
C13 C16 2.84(3) no . .
C13 C19 2.89(3) no . .
C14 C17 2.75(3) no . .
C15 C18 2.74(3) no . .
C15 C34 3.11(2) no . .
C15 C36 3.02(3) no . .
C17 C34 3.52(3) no . .
C17 C35 2.88(3) no . .
C18 C24 2.95(3) no . .
C19 C22 2.77(3) no . .
C20 C23 2.76(3) no . .
C20 C38 3.50(3) no . .
C20 C39 3.55(4) no . .
C20 C40 2.85(3) no . .
C21 C24 2.78(3) no . .
C22 C38 3.07(4) no . .
C22 C39 3.02(4) no . .
C41 C44 2.77(3) no . .
C41 C47 2.92(3) no . .
C41 C62 3.16(3) no . .
C41 C64 3.29(3) no . .
C42 C45 2.70(4) no . .
C42 C62 3.25(3) no . .
C42 C63 2.73(3) no . .
C42 C64 3.43(3) no . .
C43 C46 2.75(3) no . .
C43 C67 3.04(4) no . .
C43 C68 3.12(4) no . .
C45 C66 2.84(4) no . .
C45 C68 3.47(3) no . .
C46 C52 2.92(3) no . .
C47 C50 2.70(3) no . .
C48 C51 2.77(3) no . .
C48 C70 3.49(3) no . .
C48 C71 2.87(3) no . .
C49 C52 2.81(3) no . .
C50 C70 3.11(3) no . .
C50 C72 2.99(3) no . .
C51 C62 3.58(3) no . .
C51 C63 2.75(3) no . .
C51 C64 3.18(3) no . .
C52 C62 3.39(3) no . .
C52 C64 3.21(3) no . .
C53 C56 2.80(3) no . .
C53 C59 2.88(2) no . .
C53 C63 3.60(3) no . .
C54 C57 2.78(3) no . .
C54 C64 3.59(2) no . .
C55 C58 2.75(2) no . .
C55 C75 3.11(4) no . .
C55 C76 3.07(4) no . .
C57 C74 2.93(4) no . .
C58 C64 2.88(3) no . .
C59 C62 2.76(3) no . .
C60 C63 2.79(3) no . .
C60 C79 3.26(3) no . .
C60 C80 2.83(3) no . .
C61 C64 2.82(2) no . .
C62 C78 2.94(2) no . .
C62 C79 3.28(3) no . .
Cl1 N3 3.474(15) no . 1_445
Cl1 C52 3.555(17) no . 1_445
Cl1 C62 3.55(2) no . 1_445
Cl2 C19 3.56(2) no . .
Cl2 C24 3.572(16) no . .
Cl3 Cl21 3.479(8) no . 1_445
Cl3 C51 3.499(16) no . 1_445
Cl4 C17 3.366(17) no . .
Cl4 C18 3.498(16) no . .
Cl7 C42 3.58(2) no . 2_757
Cl8 N4 3.551(17) no . 2_757
Cl8 C59 3.54(2) no . 2_757
Cl8 C64 3.50(2) no . 2_757
Cl10 C23 3.54(2) no . .
Cl11 N2 3.530(18) no . .
Cl11 C12 3.53(2) no . .
Cl11 C23 3.56(3) no . .
Cl13 Cl19 3.425(7) no . 2_756
Cl13 C10 3.55(2) no . .
Cl13 C14 3.588(15) no . .
Cl13 C54 3.585(19) no . .
Cl14 C41 3.504(17) no . .
Cl14 C46 3.284(17) no . .
Cl17 C15 3.47(2) no . .
Cl17 C35 3.59(3) no . 2_656
Cl17 C36 3.50(3) no . 2_656
Cl19 Cl13 3.425(7) no . 2_756
Cl20 C1 3.29(2) no . 2_756
Cl20 C2 3.29(2) no . 2_756
Cl20 C15 3.57(2) no . 2_756
Cl21 Cl3 3.479(8) no . 1_665
Cl21 C51 3.58(2) no . .
Cl23 S4 3.571(8) no . .
Cl24 N4 3.443(15) no . .
Cl24 C50 3.60(2) no . .
Cl24 C51 3.51(2) no . .
Cl24 C53 3.17(2) no . .
Cl24 C54 3.41(2) no . .
Cl24 C58 3.52(2) no . .
Cl24 C76 3.47(3) no . 2_756
S2 C89 3.15(3) no . 2_546
S4 Cl23 3.571(8) no . .
N2 Cl11 3.530(18) no . .
N3 Cl1 3.474(15) no . 1_665
N4 Cl8 3.551(17) no . 2_757
N4 Cl24 3.443(15) no . .
C1 Cl20 3.29(2) no . 2_756
C2 Cl20 3.29(2) no . 2_756
C2 C79 3.56(3) no . 1_445
C3 C79 3.56(3) no . 1_445
C5 C87 3.56(5) no . 2_546
C5 C89 3.11(4) no . 2_546
C6 C89 3.59(4) no . 2_546
C10 Cl13 3.55(2) no . .
C12 Cl11 3.53(2) no . .
C14 Cl13 3.588(15) no . .
C15 Cl17 3.47(2) no . .
C15 Cl20 3.57(2) no . 2_756
C17 Cl4 3.366(17) no . .
C18 Cl4 3.498(16) no . .
C19 Cl2 3.56(2) no . .
C19 C38 3.42(3) no . 2_657
C20 C38 3.53(3) no . 2_657
C23 Cl10 3.54(2) no . .
C23 Cl11 3.56(3) no . .
C24 Cl2 3.572(16) no . .
C31 C31 3.40(5) no . 2_757
C32 C54 3.58(5) no . .
C35 Cl17 3.59(3) no . 2_656
C36 Cl17 3.50(3) no . 2_656
C38 C19 3.42(3) no . 2_657
C38 C20 3.53(3) no . 2_657
C41 Cl14 3.504(17) no . .
C42 Cl7 3.58(2) no . 2_757
C46 Cl14 3.284(17) no . .
C50 Cl24 3.60(2) no . .
C51 Cl3 3.499(16) no . 1_665
C51 Cl21 3.58(2) no . .
C51 Cl24 3.51(2) no . .
C52 Cl1 3.555(17) no . 1_665
C53 Cl24 3.17(2) no . .
C54 Cl13 3.585(19) no . .
C54 Cl24 3.41(2) no . .
C54 C32 3.58(5) no . .
C57 C83 3.31(3) no . 2_656
C58 Cl24 3.52(2) no . .
C59 Cl8 3.54(2) no . 2_757
C62 Cl1 3.55(2) no . 1_665
C64 Cl8 3.50(2) no . 2_757
C76 Cl24 3.47(3) no . 2_756
C79 C2 3.56(3) no . 1_665
C79 C3 3.56(3) no . 1_665
C80 C86 3.57(3) no . 2_656
C83 C57 3.31(3) no . 2_656
C86 C80 3.57(3) no . 2_656
C87 C5 3.56(5) no . 2_546
C89 S2 3.15(3) no . 2_546
C89 C5 3.11(4) no . 2_546
C89 C6 3.59(4) no . 2_546
S1 H53 2.6389 no . .
S1 H88 2.7520 no . .
S2 H89 2.7371 no . .
S2 H119 2.7029 no . .
S3 H44 2.7134 no . .
S3 H52 2.7264 no . .
S4 H64 2.7490 no . .
S4 H102 2.7066 no . .
N1 H41 2.5734 no . .
N1 H62 2.5780 no . .
N1 H80 2.5791 no . .
N2 H41 2.8478 no . .
N2 H80 3.4397 no . .
N2 H84 2.5843 no . .
N3 H22 2.3734 no . .
N3 H42 2.5939 no . .
N3 H68 2.5650 no . .
N3 H83 2.5687 no . .
N4 H43 2.4943 no . .
N4 H68 3.4640 no . .
N4 H83 2.9266 no . .
C1 H119 3.2809 no . .
C1 H132 3.2534 no . .
C3 H119 3.2772 no . .
C4 H84 3.2525 no . .
C5 H132 3.2604 no . .
C6 H84 3.2784 no . .
C7 H41 3.4814 no . .
C8 H62 3.2725 no . .
C9 H80 3.5015 no . .
C10 H41 3.1812 no . .
C10 H80 2.7422 no . .
C10 H89 3.2840 no . .
C11 H41 2.3823 no . .
C11 H80 2.4211 no . .
C12 H41 2.6039 no . .
C12 H62 3.2636 no . .
C12 H80 2.8918 no . .
C12 H89 3.3236 no . .
C13 H53 3.2724 no . .
C13 H61 3.2945 no . .
C13 H62 3.4403 no . .
C15 H53 3.2703 no . .
C16 H41 3.2641 no . .
C17 H61 3.2701 no . .
C18 H41 3.2096 no . .
C19 H80 3.3145 no . .
C20 H105 3.1696 no . .
C21 H80 3.2653 no . .
C22 H88 3.1732 no . .
C23 H62 3.2839 no . .
C24 H62 3.1160 no . .
C24 H88 3.2954 no . .
C24 H105 3.2082 no . .
C25 H119 2.6954 no . .
C25 H132 2.6928 no . .
C26 H132 2.8429 no . .
C27 H132 2.9580 no . .
C28 H119 2.4547 no . .
C29 H62 2.7323 no . .
C29 H89 2.7374 no . .
C30 H62 2.6996 no . .
C31 H89 2.5832 no . .
C32 H89 2.9425 no . .
C33 H53 2.7425 no . .
C33 H61 2.7114 no . .
C34 H61 3.0509 no . .
C35 H53 2.4974 no . .
C36 H61 2.8126 no . .
C37 H88 2.6321 no . .
C37 H105 2.6894 no . .
C38 H105 2.9335 no . .
C39 H105 2.8150 no . .
C40 H88 2.4053 no . .
C41 H22 2.9457 no . .
C41 H42 3.1747 no . .
C41 H44 3.2737 no . .
C41 H112 3.2216 no . .
C42 H22 3.4602 no . .
C42 H42 3.3574 no . .
C43 H44 3.2143 no . .
C44 H68 3.1849 no . .
C45 H112 3.2145 no . .
C46 H68 3.2011 no . .
C47 H22 3.5793 no . .
C47 H83 3.2608 no . .
C48 H37 3.1528 no . .
C49 H83 3.3287 no . .
C50 H52 3.1714 no . .
C51 H22 2.9731 no . .
C52 H22 2.6985 no . .
C52 H37 3.1654 no . .
C52 H42 3.4636 no . .
C52 H52 3.2627 no . .
C53 H49 3.2316 no . .
C53 H102 3.3203 no . .
C54 H22 2.4320 no . .
C55 H102 3.2874 no . .
C56 H43 3.2337 no . .
C57 H49 3.2791 no . .
C58 H22 3.2288 no . .
C58 H43 3.2846 no . .
C59 H22 3.2491 no . .
C59 H83 3.4973 no . .
C60 H42 3.2192 no . .
C61 H68 3.4715 no . .
C62 H64 3.2290 no . .
C62 H68 2.7181 no . .
C62 H83 3.1233 no . .
C63 H22 2.4865 no . .
C63 H68 2.3543 no . .
C63 H83 2.4023 no . .
C64 H42 3.2633 no . .
C64 H64 3.3145 no . .
C64 H68 2.9108 no . .
C64 H83 2.6324 no . .
C65 H44 2.7329 no . .
C65 H112 2.6845 no . .
C66 H44 2.4047 no . .
C67 H112 2.7882 no . .
C68 H112 3.0519 no . .
C69 H37 2.6783 no . .
C69 H52 2.6622 no . .
C70 H37 3.0003 no . .
C71 H52 2.4773 no . .
C72 H37 2.7252 no . .
C73 H49 2.7028 no . .
C73 H102 2.7167 no . .
C74 H102 2.5290 no . .
C75 H49 2.9434 no . .
C76 H49 2.9186 no . .
C77 H42 2.7082 no . .
C77 H64 2.6324 no . .
C78 H42 2.6009 no . .
C79 H42 3.3082 no . .
C79 H64 3.3382 no . .
C80 H64 2.4301 no . .
H22 H43 2.2569 no . .
H22 H68 3.4163 no . .
H22 H83 2.9404 no . .
H37 H83 2.3115 no . .
H41 H61 2.3128 no . .
H42 H68 3.0078 no . .
H42 H83 3.5114 no . .
H43 H49 2.2420 no . .
H62 H80 3.0189 no . .
H68 H112 2.2598 no . .
H80 H105 2.3200 no . .
H84 H132 2.2483 no . .
Cl1 H42 2.7271 no . 1_445
Cl2 H84 3.2606 no . .
Cl3 H42 3.5410 no . 1_445
Cl3 H83 3.2735 no . 1_445
Cl3 H84 2.9496 no . .
Cl3 H132 3.3447 no . .
Cl4 H53 3.4382 no . .
Cl4 H84 3.4017 no . .
Cl5 H88 3.3171 no . .
Cl7 H68 2.8464 no . 2_757
Cl7 H112 3.1625 no . 2_757
Cl8 H68 3.1753 no . 2_757
Cl9 H112 3.1786 no . 2_757
Cl10 H80 2.8261 no . .
Cl10 H105 3.1723 no . .
Cl11 H80 2.9500 no . .
Cl12 H64 3.4949 no . 2_757
Cl12 H105 3.2485 no . .
Cl13 H41 3.1117 no . .
Cl13 H43 2.8915 no . .
Cl13 H49 3.1631 no . .
Cl13 H62 3.5266 no . .
Cl14 H22 3.0984 no . .
Cl14 H43 3.1534 no . .
Cl15 H43 3.0097 no . .
Cl17 H61 3.5761 no . .
Cl18 H62 3.0653 no . .
Cl19 H41 2.9973 no . 2_756
Cl19 H49 3.2625 no . 2_756
Cl19 H61 3.1037 no . 2_756
Cl20 H41 3.5035 no . 2_756
Cl20 H61 3.1766 no . 2_756
Cl20 H84 3.5649 no . 2_756
Cl21 H37 3.2667 no . .
Cl21 H83 2.8428 no . .
Cl21 H132 3.1867 no . 1_665
Cl22 H37 3.0394 no . .
Cl22 H119 3.4575 no . 2_756
Cl23 H61 3.1263 no . 2_756
Cl24 H37 3.2583 no . .
Cl24 H83 3.1356 no . .
C27 H132 3.4482 no . 2_646
C32 H43 3.5835 no . .
C68 H44 3.5623 no . 2_767
C79 H132 3.5933 no . 1_665
C82 H102 3.5722 no . 2_656
C83 H102 2.6058 no . 2_656
C84 H102 3.3379 no . 2_656
C85 H102 3.2152 no . 2_656
C87 H119 3.3459 no . 2_546
C88 H119 3.0284 no . 2_546
C89 H119 2.3479 no . 2_546
C90 H119 3.0662 no . 2_546
C91 H119 3.5124 no . 2_546
H22 Cl14 3.0984 no . .
H37 Cl21 3.2667 no . .
H37 Cl22 3.0394 no . .
H37 Cl24 3.2583 no . .
H41 Cl13 3.1117 no . .
H41 Cl19 2.9973 no . 2_756
H41 Cl20 3.5035 no . 2_756
H42 Cl1 2.7271 no . 1_665
H42 Cl3 3.5410 no . 1_665
H43 Cl13 2.8915 no . .
H43 Cl14 3.1534 no . .
H43 Cl15 3.0097 no . .
H43 C32 3.5835 no . .
H44 C68 3.5623 no . 2_767
H49 Cl13 3.1631 no . .
H49 Cl19 3.2625 no . 2_756
H53 Cl4 3.4382 no . .
H61 Cl17 3.5761 no . .
H61 Cl19 3.1037 no . 2_756
H61 Cl20 3.1766 no . 2_756
H61 Cl23 3.1263 no . 2_756
H62 Cl13 3.5266 no . .
H62 Cl18 3.0653 no . .
H64 Cl12 3.4949 no . 2_757
H68 Cl7 2.8464 no . 2_757
H68 Cl8 3.1753 no . 2_757
H80 Cl10 2.8261 no . .
H80 Cl11 2.9500 no . .
H83 Cl3 3.2735 no . 1_665
H83 Cl21 2.8428 no . .
H83 Cl24 3.1356 no . .
H84 Cl2 3.2606 no . .
H84 Cl3 2.9496 no . .
H84 Cl4 3.4017 no . .
H84 Cl20 3.5649 no . 2_756
H88 Cl5 3.3171 no . .
H102 C82 3.5722 no . 2_656
H102 C83 2.6058 no . 2_656
H102 C84 3.3379 no . 2_656
H102 C85 3.2152 no . 2_656
H105 Cl10 3.1723 no . .
H105 Cl12 3.2485 no . .
H112 Cl7 3.1625 no . 2_757
H112 Cl9 3.1786 no . 2_757
H119 Cl22 3.4575 no . 2_756
H119 C87 3.3459 no . 2_546
H119 C88 3.0284 no . 2_546
H119 C89 2.3479 no . 2_546
H119 C90 3.0662 no . 2_546
H119 C91 3.5124 no . 2_546
H132 Cl3 3.3447 no . .
H132 Cl21 3.1867 no . 1_445
H132 C27 3.4482 no . 2_646
H132 C79 3.5933 no . 1_445

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N4 H22 N3 . . . 2.76(2) 0.880 2.373 106.7 no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
