# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_1a_PTZ_CRZ2
_database_code_depnum_ccdc_archive 'CCDC 1572168'
_audit_update_record             
;
2017-09-01 deposited with the CCDC.
2017-12-05 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C37 H25 N3 S'
_chemical_formula_moiety         'C37 H25 N3 S'
_chemical_formula_weight         543.68
_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                   13.022(8)
_cell_length_b                   9.483(6)
_cell_length_c                   21.773(13)
_cell_angle_alpha                90.0000
_cell_angle_beta                 93.312(7)
_cell_angle_gamma                90.0000
_cell_volume                     2684(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6064
_cell_measurement_theta_min      4.09
_cell_measurement_theta_max      27.46
_cell_measurement_temperature    150(2)
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1136.00
_exptl_absorpt_coefficient_mu    0.154
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.938
_exptl_absorpt_correction_T_max  0.998

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

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            26332
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_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), goodness of fit (S) and R-factor (gt) are 
    based on F, with F set to zero for negative F. The threshold expression of
    F > 2.0 sigma(F) is used only for calculating R-factor (gt).
;
_reflns_number_total             6105
_reflns_number_gt                4726
_reflns_threshold_expression     F>2.0σ(F)
_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0502
_refine_ls_wR_factor_ref         0.0704
_refine_ls_number_restraints     ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         6105
_refine_ls_number_parameters     395
_refine_ls_goodness_of_fit_ref   1.341
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w = 1/[0.0010Fo² + 1.0000σ(Fo²)]'
_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         0.379
_refine_diff_density_min         -0.344
_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)
;

#==============================================================================
# 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 0.13372(3) 0.90209(5) 0.13238(2) 0.02721(13) Uani 1.0 4 d . . .
N1 N 0.15008(11) 0.96180(16) -0.00235(7) 0.0243(4) Uani 1.0 4 d . . .
N2 N 0.42133(11) 0.54667(17) 0.09791(7) 0.0264(4) Uani 1.0 4 d . . .
N3 N 0.06219(11) 1.43113(16) 0.14308(7) 0.0269(4) Uani 1.0 4 d . . .
C1 C 0.22176(13) 0.82352(18) 0.08458(8) 0.0227(5) Uani 1.0 4 d . . .
C2 C 0.28852(13) 0.72253(19) 0.10905(8) 0.0243(5) Uani 1.0 4 d . . .
C3 C 0.35408(13) 0.65188(19) 0.07160(8) 0.0248(5) Uani 1.0 4 d . . .
C4 C 0.35357(14) 0.6854(2) 0.01010(8) 0.0282(5) Uani 1.0 4 d . . .
C5 C 0.28774(14) 0.7881(2) -0.01429(8) 0.0273(5) Uani 1.0 4 d . . .
C6 C 0.21963(13) 0.85885(19) 0.02192(8) 0.0228(5) Uani 1.0 4 d . . .
C7 C 0.12831(13) 1.08060(19) 0.03276(8) 0.0225(5) Uani 1.0 4 d . . .
C8 C 0.10791(14) 1.2122(2) 0.00661(9) 0.0270(5) Uani 1.0 4 d . . .
C9 C 0.08594(14) 1.3267(2) 0.04288(9) 0.0283(5) Uani 1.0 4 d . . .
C10 C 0.08527(13) 1.31365(19) 0.10592(8) 0.0251(5) Uani 1.0 4 d . . .
C11 C 0.10600(13) 1.18398(19) 0.13301(8) 0.0251(5) Uani 1.0 4 d . . .
C12 C 0.12576(13) 1.06861(19) 0.09718(8) 0.0229(5) Uani 1.0 4 d . . .
C13 C 0.13871(15) 0.9741(2) -0.06908(8) 0.0298(5) Uani 1.0 4 d . . .
C14 C 0.42249(13) 0.40497(19) 0.08184(8) 0.0246(5) Uani 1.0 4 d . . .
C15 C 0.36755(14) 0.3346(2) 0.03471(9) 0.0316(6) Uani 1.0 4 d . . .
C16 C 0.38287(16) 0.1916(3) 0.02890(10) 0.0369(6) Uani 1.0 4 d . . .
C17 C 0.44998(15) 0.1184(3) 0.06947(10) 0.0352(6) Uani 1.0 4 d . . .
C18 C 0.50335(15) 0.1876(2) 0.11698(9) 0.0311(6) Uani 1.0 4 d . . .
C19 C 0.49038(13) 0.3324(2) 0.12358(8) 0.0259(5) Uani 1.0 4 d . . .
C20 C 0.53120(13) 0.4356(2) 0.16727(8) 0.0252(5) Uani 1.0 4 d . . .
C21 C 0.59918(14) 0.4289(3) 0.21939(9) 0.0304(6) Uani 1.0 4 d . . .
C22 C 0.62004(15) 0.5491(3) 0.25260(9) 0.0340(6) Uani 1.0 4 d . . .
C23 C 0.57600(14) 0.6775(3) 0.23429(9) 0.0324(6) Uani 1.0 4 d . . .
C24 C 0.50977(14) 0.6886(2) 0.18273(9) 0.0305(6) Uani 1.0 4 d . . .
C25 C 0.48705(13) 0.5660(2) 0.15024(8) 0.0252(5) Uani 1.0 4 d . . .
C26 C -0.03057(14) 1.50499(19) 0.14082(8) 0.0259(5) Uani 1.0 4 d . . .
C27 C -0.12061(15) 1.4768(2) 0.10558(9) 0.0311(6) Uani 1.0 4 d . . .
C28 C -0.20368(15) 1.5641(3) 0.11385(10) 0.0363(6) Uani 1.0 4 d . . .
C29 C -0.19670(16) 1.6785(3) 0.15427(10) 0.0389(6) Uani 1.0 4 d . . .
C30 C -0.10741(16) 1.7040(3) 0.18922(9) 0.0344(6) Uani 1.0 4 d . . .
C31 C -0.02361(14) 1.6142(2) 0.18385(8) 0.0273(5) Uani 1.0 4 d . . .
C32 C 0.07694(14) 1.60380(19) 0.21540(8) 0.0263(5) Uani 1.0 4 d . . .
C33 C 0.12696(16) 1.6783(3) 0.26399(9) 0.0325(6) Uani 1.0 4 d . . .
C34 C 0.22449(16) 1.6369(3) 0.28426(9) 0.0359(6) Uani 1.0 4 d . . .
C35 C 0.27388(15) 1.5249(3) 0.25682(9) 0.0334(6) Uani 1.0 4 d . . .
C36 C 0.22688(14) 1.4504(2) 0.20858(9) 0.0304(6) Uani 1.0 4 d . . .
C37 C 0.12735(14) 1.49025(19) 0.18910(8) 0.0256(5) Uani 1.0 4 d . . .
H1 H 0.2894 0.7013 0.1508 0.0291 Uiso 1.0 4 calc R . .
H2 H 0.3976 0.6382 -0.0150 0.0335 Uiso 1.0 4 calc R . .
H3 H 0.2887 0.8107 -0.0558 0.0327 Uiso 1.0 4 calc R . .
H4 H 0.1085 1.2228 -0.0358 0.0323 Uiso 1.0 4 calc R . .
H5 H 0.0718 1.4139 0.0247 0.0337 Uiso 1.0 4 calc R . .
H6 H 0.1070 1.1748 0.1756 0.0294 Uiso 1.0 4 calc R . .
H7 H 0.0755 1.0217 -0.0807 0.0350 Uiso 1.0 4 calc R . .
H8 H 0.1954 1.0270 -0.0835 0.0351 Uiso 1.0 4 calc R . .
H9 H 0.1380 0.8817 -0.0871 0.0353 Uiso 1.0 4 calc R . .
H10 H 0.3219 0.3827 0.0078 0.0376 Uiso 1.0 4 calc R . .
H11 H 0.3474 0.1427 -0.0027 0.0442 Uiso 1.0 4 calc R . .
H12 H 0.4587 0.0218 0.0645 0.0420 Uiso 1.0 4 calc R . .
H13 H 0.5477 0.1384 0.1443 0.0373 Uiso 1.0 4 calc R . .
H14 H 0.6298 0.3437 0.2311 0.0363 Uiso 1.0 4 calc R . .
H15 H 0.6637 0.5447 0.2879 0.0405 Uiso 1.0 4 calc R . .
H16 H 0.5918 0.7578 0.2575 0.0384 Uiso 1.0 4 calc R . .
H17 H 0.4814 0.7746 0.1702 0.0362 Uiso 1.0 4 calc R . .
H18 H -0.1246 1.4023 0.0777 0.0370 Uiso 1.0 4 calc R . .
H19 H -0.2658 1.5463 0.0920 0.0436 Uiso 1.0 4 calc R . .
H20 H -0.2530 1.7379 0.1575 0.0471 Uiso 1.0 4 calc R . .
H21 H -0.1026 1.7800 0.2162 0.0415 Uiso 1.0 4 calc R . .
H22 H 0.0947 1.7541 0.2820 0.0393 Uiso 1.0 4 calc R . .
H23 H 0.2578 1.6842 0.3171 0.0429 Uiso 1.0 4 calc R . .
H24 H 0.3401 1.5003 0.2713 0.0397 Uiso 1.0 4 calc R . .
H25 H 0.2600 1.3765 0.1898 0.0359 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_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 1.758(2) yes . .
S1 C12 1.756(2) yes . .
N1 C6 1.413(3) yes . .
N1 C7 1.400(3) yes . .
N1 C13 1.457(3) yes . .
N2 C3 1.426(3) yes . .
N2 C14 1.389(3) yes . .
N2 C25 1.397(3) yes . .
N3 C10 1.419(3) yes . .
N3 C26 1.395(3) yes . .
N3 C37 1.393(3) yes . .
C1 C2 1.380(3) yes . .
C1 C6 1.404(3) yes . .
C2 C3 1.387(3) yes . .
C3 C4 1.376(3) yes . .
C4 C5 1.383(3) yes . .
C5 C6 1.392(3) yes . .
C7 C8 1.391(3) yes . .
C7 C12 1.410(3) yes . .
C8 C9 1.382(3) yes . .
C9 C10 1.379(3) yes . .
C10 C11 1.384(3) yes . .
C11 C12 1.377(3) yes . .
C14 C15 1.388(3) yes . .
C14 C19 1.410(3) yes . .
C15 C16 1.377(3) yes . .
C16 C17 1.392(3) yes . .
C17 C18 1.379(3) yes . .
C18 C19 1.392(3) yes . .
C19 C20 1.445(3) yes . .
C20 C21 1.400(3) yes . .
C20 C25 1.405(3) yes . .
C21 C22 1.368(3) yes . .
C22 C23 1.394(3) yes . .
C23 C24 1.380(3) yes . .
C24 C25 1.384(3) yes . .
C26 C27 1.390(3) yes . .
C26 C31 1.396(3) yes . .
C27 C28 1.382(3) yes . .
C28 C29 1.397(4) yes . .
C29 C30 1.374(3) yes . .
C30 C31 1.395(3) yes . .
C31 C32 1.446(3) yes . .
C32 C33 1.401(3) yes . .
C32 C37 1.401(3) yes . .
C33 C34 1.377(3) yes . .
C34 C35 1.394(3) yes . .
C35 C36 1.379(3) yes . .
C36 C37 1.393(3) yes . .
C2 H1 0.930 no . .
C4 H2 0.930 no . .
C5 H3 0.930 no . .
C8 H4 0.930 no . .
C9 H5 0.930 no . .
C11 H6 0.930 no . .
C13 H7 0.960 no . .
C13 H8 0.960 no . .
C13 H9 0.960 no . .
C15 H10 0.930 no . .
C16 H11 0.930 no . .
C17 H12 0.930 no . .
C18 H13 0.930 no . .
C21 H14 0.930 no . .
C22 H15 0.930 no . .
C23 H16 0.930 no . .
C24 H17 0.930 no . .
C27 H18 0.930 no . .
C28 H19 0.930 no . .
C29 H20 0.930 no . .
C30 H21 0.930 no . .
C33 H22 0.930 no . .
C34 H23 0.930 no . .
C35 H24 0.930 no . .
C36 H25 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
C1 S1 C12 98.44(9) yes . . .
C6 N1 C7 119.83(15) yes . . .
C6 N1 C13 117.03(15) yes . . .
C7 N1 C13 117.90(15) yes . . .
C3 N2 C14 126.24(15) yes . . .
C3 N2 C25 124.67(16) yes . . .
C14 N2 C25 108.51(15) yes . . .
C10 N3 C26 125.85(15) yes . . .
C10 N3 C37 125.86(15) yes . . .
C26 N3 C37 108.28(15) yes . . .
S1 C1 C2 118.92(14) yes . . .
S1 C1 C6 119.82(14) yes . . .
C2 C1 C6 121.18(17) yes . . .
C1 C2 C3 120.26(17) yes . . .
N2 C3 C2 119.12(16) yes . . .
N2 C3 C4 121.40(17) yes . . .
C2 C3 C4 119.48(17) yes . . .
C3 C4 C5 120.28(17) yes . . .
C4 C5 C6 121.52(17) yes . . .
N1 C6 C1 120.30(16) yes . . .
N1 C6 C5 122.44(16) yes . . .
C1 C6 C5 117.25(16) yes . . .
N1 C7 C8 122.59(17) yes . . .
N1 C7 C12 119.72(16) yes . . .
C8 C7 C12 117.69(17) yes . . .
C7 C8 C9 120.80(19) yes . . .
C8 C9 C10 120.76(18) yes . . .
N3 C10 C9 120.70(17) yes . . .
N3 C10 C11 119.81(16) yes . . .
C9 C10 C11 119.48(17) yes . . .
C10 C11 C12 120.20(17) yes . . .
S1 C12 C7 120.18(14) yes . . .
S1 C12 C11 118.40(14) yes . . .
C7 C12 C11 121.05(17) yes . . .
N2 C14 C15 129.73(17) yes . . .
N2 C14 C19 109.00(15) yes . . .
C15 C14 C19 121.26(18) yes . . .
C14 C15 C16 118.05(18) yes . . .
C15 C16 C17 121.5(2) yes . . .
C16 C17 C18 120.6(2) yes . . .
C17 C18 C19 119.23(18) yes . . .
C14 C19 C18 119.37(17) yes . . .
C14 C19 C20 106.66(17) yes . . .
C18 C19 C20 133.95(17) yes . . .
C19 C20 C21 134.02(18) yes . . .
C19 C20 C25 107.06(16) yes . . .
C21 C20 C25 118.91(17) yes . . .
C20 C21 C22 119.20(19) yes . . .
C21 C22 C23 120.69(18) yes . . .
C22 C23 C24 121.78(19) yes . . .
C23 C24 C25 117.20(18) yes . . .
N2 C25 C20 108.76(16) yes . . .
N2 C25 C24 129.06(17) yes . . .
C20 C25 C24 122.18(17) yes . . .
N3 C26 C27 128.62(17) yes . . .
N3 C26 C31 109.05(16) yes . . .
C27 C26 C31 122.24(18) yes . . .
C26 C27 C28 117.02(19) yes . . .
C27 C28 C29 121.64(19) yes . . .
C28 C29 C30 120.5(2) yes . . .
C29 C30 C31 119.16(19) yes . . .
C26 C31 C30 119.25(17) yes . . .
C26 C31 C32 106.87(16) yes . . .
C30 C31 C32 133.86(18) yes . . .
C31 C32 C33 133.86(18) yes . . .
C31 C32 C37 106.91(16) yes . . .
C33 C32 C37 119.21(17) yes . . .
C32 C33 C34 118.55(19) yes . . .
C33 C34 C35 121.32(19) yes . . .
C34 C35 C36 121.41(19) yes . . .
C35 C36 C37 117.20(18) yes . . .
N3 C37 C32 108.85(16) yes . . .
N3 C37 C36 128.86(17) yes . . .
C32 C37 C36 122.28(17) yes . . .
C1 C2 H1 119.955 no . . .
C3 C2 H1 119.784 no . . .
C3 C4 H2 119.564 no . . .
C5 C4 H2 120.151 no . . .
C4 C5 H3 119.523 no . . .
C6 C5 H3 118.955 no . . .
C7 C8 H4 119.446 no . . .
C9 C8 H4 119.754 no . . .
C8 C9 H5 119.823 no . . .
C10 C9 H5 119.420 no . . .
C10 C11 H6 119.917 no . . .
C12 C11 H6 119.883 no . . .
N1 C13 H7 109.683 no . . .
N1 C13 H8 109.402 no . . .
N1 C13 H9 109.413 no . . .
H7 C13 H8 109.440 no . . .
H7 C13 H9 109.447 no . . .
H8 C13 H9 109.443 no . . .
C14 C15 H10 120.902 no . . .
C16 C15 H10 121.045 no . . .
C15 C16 H11 119.388 no . . .
C17 C16 H11 119.151 no . . .
C16 C17 H12 119.594 no . . .
C18 C17 H12 119.785 no . . .
C17 C18 H13 120.581 no . . .
C19 C18 H13 120.191 no . . .
C20 C21 H14 120.145 no . . .
C22 C21 H14 120.651 no . . .
C21 C22 H15 119.480 no . . .
C23 C22 H15 119.828 no . . .
C22 C23 H16 119.027 no . . .
C24 C23 H16 119.193 no . . .
C23 C24 H17 121.678 no . . .
C25 C24 H17 121.124 no . . .
C26 C27 H18 121.288 no . . .
C28 C27 H18 121.687 no . . .
C27 C28 H19 119.272 no . . .
C29 C28 H19 119.091 no . . .
C28 C29 H20 119.678 no . . .
C30 C29 H20 119.799 no . . .
C29 C30 H21 120.739 no . . .
C31 C30 H21 120.098 no . . .
C32 C33 H22 120.380 no . . .
C34 C33 H22 121.075 no . . .
C33 C34 H23 119.248 no . . .
C35 C34 H23 119.433 no . . .
C34 C35 H24 119.179 no . . .
C36 C35 H24 119.409 no . . .
C35 C36 H25 121.607 no . . .
C37 C36 H25 121.191 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 37.05(14) no . . . .
C1 S1 C12 C11 -149.82(12) no . . . .
C12 S1 C1 C2 148.97(12) no . . . .
C12 S1 C1 C6 -34.24(14) no . . . .
C6 N1 C7 C8 146.29(15) no . . . .
C6 N1 C7 C12 -34.2(3) no . . . .
C7 N1 C6 C1 37.2(3) no . . . .
C7 N1 C6 C5 -143.15(16) no . . . .
C13 N1 C6 C1 -168.87(14) no . . . .
C13 N1 C6 C5 10.8(3) no . . . .
C13 N1 C7 C8 -7.4(3) no . . . .
C13 N1 C7 C12 172.08(14) no . . . .
C3 N2 C14 C15 6.1(3) no . . . .
C3 N2 C14 C19 -172.36(15) no . . . .
C14 N2 C3 C2 119.22(18) no . . . .
C14 N2 C3 C4 -61.3(3) no . . . .
C3 N2 C25 C20 172.36(14) no . . . .
C3 N2 C25 C24 -7.8(3) no . . . .
C25 N2 C3 C2 -51.1(3) no . . . .
C25 N2 C3 C4 128.33(18) no . . . .
C14 N2 C25 C20 0.56(19) no . . . .
C14 N2 C25 C24 -179.61(16) no . . . .
C25 N2 C14 C15 177.73(16) no . . . .
C25 N2 C14 C19 -0.72(19) no . . . .
C10 N3 C26 C27 4.1(3) no . . . .
C10 N3 C26 C31 -179.46(15) no . . . .
C26 N3 C10 C9 62.3(3) no . . . .
C26 N3 C10 C11 -116.83(18) no . . . .
C10 N3 C37 C32 -179.75(15) no . . . .
C10 N3 C37 C36 0.4(3) no . . . .
C37 N3 C10 C9 -119.41(18) no . . . .
C37 N3 C10 C11 61.5(3) no . . . .
C26 N3 C37 C32 -1.20(19) no . . . .
C26 N3 C37 C36 178.98(16) no . . . .
C37 N3 C26 C27 -174.50(16) no . . . .
C37 N3 C26 C31 1.99(19) no . . . .
S1 C1 C2 C3 175.66(11) no . . . .
S1 C1 C6 N1 2.8(3) no . . . .
S1 C1 C6 C5 -176.88(11) no . . . .
C2 C1 C6 N1 179.49(15) no . . . .
C2 C1 C6 C5 -0.2(3) no . . . .
C6 C1 C2 C3 -1.1(3) no . . . .
C1 C2 C3 N2 -179.17(15) no . . . .
C1 C2 C3 C4 1.4(3) no . . . .
N2 C3 C4 C5 -179.85(14) no . . . .
C2 C3 C4 C5 -0.4(3) no . . . .
C3 C4 C5 C6 -0.9(3) no . . . .
C4 C5 C6 N1 -178.50(16) no . . . .
C4 C5 C6 C1 1.2(3) no . . . .
N1 C7 C8 C9 179.49(14) no . . . .
N1 C7 C12 S1 -8.0(3) no . . . .
N1 C7 C12 C11 179.08(14) no . . . .
C8 C7 C12 S1 171.53(14) no . . . .
C8 C7 C12 C11 -1.4(3) no . . . .
C12 C7 C8 C9 -0.0(3) no . . . .
C7 C8 C9 C10 1.0(3) no . . . .
C8 C9 C10 N3 -179.68(15) no . . . .
C8 C9 C10 C11 -0.6(3) no . . . .
N3 C10 C11 C12 178.26(14) no . . . .
C9 C10 C11 C12 -0.9(3) no . . . .
C10 C11 C12 S1 -171.20(14) no . . . .
C10 C11 C12 C7 1.9(3) no . . . .
N2 C14 C15 C16 -179.71(16) no . . . .
N2 C14 C19 C18 179.30(14) no . . . .
N2 C14 C19 C20 0.60(19) no . . . .
C15 C14 C19 C18 0.7(3) no . . . .
C15 C14 C19 C20 -178.01(15) no . . . .
C19 C14 C15 C16 -1.4(3) no . . . .
C14 C15 C16 C17 1.1(3) no . . . .
C15 C16 C17 C18 0.0(4) no . . . .
C16 C17 C18 C19 -0.8(3) no . . . .
C17 C18 C19 C14 0.4(3) no . . . .
C17 C18 C19 C20 178.70(18) no . . . .
C14 C19 C20 C21 178.47(17) no . . . .
C14 C19 C20 C25 -0.25(19) no . . . .
C18 C19 C20 C21 0.0(4) no . . . .
C18 C19 C20 C25 -178.68(19) no . . . .
C19 C20 C21 C22 -178.01(17) no . . . .
C19 C20 C25 N2 -0.19(19) no . . . .
C19 C20 C25 C24 179.97(14) no . . . .
C21 C20 C25 N2 -179.14(15) no . . . .
C21 C20 C25 C24 1.0(3) no . . . .
C25 C20 C21 C22 0.6(3) no . . . .
C20 C21 C22 C23 -1.3(3) no . . . .
C21 C22 C23 C24 0.4(3) no . . . .
C22 C23 C24 C25 1.1(3) no . . . .
C23 C24 C25 N2 178.33(16) no . . . .
C23 C24 C25 C20 -1.9(3) no . . . .
N3 C26 C27 C28 177.48(16) no . . . .
N3 C26 C31 C30 179.10(14) no . . . .
N3 C26 C31 C32 -1.97(19) no . . . .
C27 C26 C31 C30 -4.1(3) no . . . .
C27 C26 C31 C32 174.79(16) no . . . .
C31 C26 C27 C28 1.4(3) no . . . .
C26 C27 C28 C29 2.1(3) no . . . .
C27 C28 C29 C30 -2.8(4) no . . . .
C28 C29 C30 C31 0.0(3) no . . . .
C29 C30 C31 C26 3.3(3) no . . . .
C29 C30 C31 C32 -175.25(19) no . . . .
C26 C31 C32 C33 -177.14(18) no . . . .
C26 C31 C32 C37 1.21(19) no . . . .
C30 C31 C32 C33 1.6(4) no . . . .
C30 C31 C32 C37 179.9(2) no . . . .
C31 C32 C33 C34 178.17(18) no . . . .
C31 C32 C37 N3 -0.0(2) no . . . .
C31 C32 C37 C36 179.82(15) no . . . .
C33 C32 C37 N3 178.63(16) no . . . .
C33 C32 C37 C36 -1.5(3) no . . . .
C37 C32 C33 C34 -0.0(3) no . . . .
C32 C33 C34 C35 1.0(3) no . . . .
C33 C34 C35 C36 -0.5(3) no . . . .
C34 C35 C36 C37 -1.0(3) no . . . .
C35 C36 C37 N3 -178.16(17) no . . . .
C35 C36 C37 C32 2.0(3) 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 3.007(3) no . .
N2 C18 3.586(4) no . .
N2 C21 3.591(3) no . .
N3 C30 3.583(3) no . .
N3 C33 3.589(3) no . .
C1 C4 2.759(3) no . .
C1 C7 2.922(3) no . .
C2 C5 2.756(3) no . .
C2 C14 3.547(3) no . .
C2 C24 3.232(3) no . .
C2 C25 3.070(3) no . .
C3 C6 2.805(3) no . .
C3 C15 3.122(4) no . .
C3 C24 3.085(3) no . .
C4 C14 3.187(3) no . .
C4 C15 3.373(4) no . .
C5 C13 2.834(3) no . .
C6 C12 2.893(3) no . .
C7 C10 2.800(3) no . .
C8 C11 2.767(3) no . .
C8 C13 2.837(3) no . .
C9 C12 2.755(3) no . .
C9 C26 3.175(3) no . .
C9 C27 3.398(3) no . .
C9 C37 3.554(4) no . .
C10 C27 3.095(3) no . .
C10 C36 3.099(3) no . .
C11 C26 3.535(3) no . .
C11 C36 3.357(3) no . .
C11 C37 3.157(3) no . .
C14 C17 2.757(4) no . .
C15 C18 2.813(3) no . .
C16 C19 2.767(3) no . .
C18 C21 3.383(3) no . .
C20 C23 2.763(3) no . .
C21 C24 2.819(3) no . .
C22 C25 2.747(3) no . .
C26 C29 2.747(3) no . .
C27 C30 2.820(3) no . .
C28 C31 2.763(3) no . .
C30 C33 3.384(4) no . .
C32 C35 2.772(3) no . .
C33 C36 2.829(3) no . .
C34 C37 2.743(3) no . .
S1 C32 3.460(3) no . 1_545
S1 C33 3.571(3) no . 1_545
C2 C36 3.493(3) no . 1_545
C2 C37 3.566(3) no . 1_545
C7 C16 3.484(4) no . 1_565
C8 C15 3.593(4) no . 1_565
C8 C16 3.591(4) no . 1_565
C12 C13 3.487(4) no . 3_575
C13 C12 3.487(4) no . 3_575
C15 C8 3.593(4) no . 1_545
C16 C7 3.484(4) no . 1_545
C16 C8 3.591(4) no . 1_545
C18 C22 3.591(4) no . 2_645
C18 C23 3.457(4) no . 2_645
C19 C23 3.576(4) no . 2_645
C20 C23 3.588(3) no . 2_645
C21 C23 3.489(4) no . 2_645
C21 C24 3.478(3) no . 2_645
C22 C18 3.591(4) no . 2_655
C22 C29 3.518(4) no . 1_645
C23 C18 3.457(4) no . 2_655
C23 C19 3.576(4) no . 2_655
C23 C20 3.588(3) no . 2_655
C23 C21 3.489(4) no . 2_655
C23 C29 3.520(4) no . 1_645
C24 C21 3.478(3) no . 2_655
C29 C22 3.518(4) no . 1_465
C29 C23 3.520(4) no . 1_465
C32 S1 3.460(3) no . 1_565
C33 S1 3.571(3) no . 1_565
C36 C2 3.493(3) no . 1_565
C37 C2 3.566(3) no . 1_565
S1 H1 2.7931 no . .
S1 H6 2.7808 no . .
N1 H3 2.6285 no . .
N1 H4 2.6281 no . .
N2 H1 2.5799 no . .
N2 H2 2.6095 no . .
N2 H10 2.7662 no . .
N2 H17 2.7601 no . .
N3 H5 2.5929 no . .
N3 H6 2.5885 no . .
N3 H18 2.7592 no . .
N3 H25 2.7634 no . .
C1 H3 3.2290 no . .
C2 H2 3.2251 no . .
C2 H17 2.8176 no . .
C3 H3 3.2275 no . .
C3 H10 2.9250 no . .
C3 H17 2.8808 no . .
C4 H1 3.2248 no . .
C4 H10 2.9001 no . .
C5 H8 2.9392 no . .
C5 H9 2.5976 no . .
C6 H1 3.2610 no . .
C6 H2 3.2577 no . .
C6 H7 3.2275 no . .
C6 H8 2.7975 no . .
C6 H9 2.5535 no . .
C7 H5 3.2475 no . .
C7 H6 3.2625 no . .
C7 H7 2.5868 no . .
C7 H8 2.7719 no . .
C7 H9 3.2281 no . .
C8 H7 2.6388 no . .
C8 H8 2.9137 no . .
C9 H6 3.2257 no . .
C9 H18 2.9740 no . .
C10 H4 3.2351 no . .
C10 H18 2.8908 no . .
C10 H25 2.8962 no . .
C11 H5 3.2235 no . .
C11 H25 2.9319 no . .
C12 H4 3.2405 no . .
C13 H3 2.4969 no . .
C13 H4 2.5048 no . .
C14 H2 3.0606 no . .
C14 H11 3.2129 no . .
C14 H13 3.2620 no . .
C15 H2 3.1089 no . .
C15 H12 3.2464 no . .
C16 H13 3.2483 no . .
C17 H10 3.2573 no . .
C18 H11 3.2377 no . .
C18 H14 3.2565 no . .
C19 H10 3.2800 no . .
C19 H12 3.2309 no . .
C19 H14 2.8803 no . .
C20 H13 2.8719 no . .
C20 H15 3.2281 no . .
C20 H17 3.2814 no . .
C21 H13 3.2534 no . .
C21 H16 3.2300 no . .
C22 H17 3.2680 no . .
C23 H14 3.2436 no . .
C24 H1 2.9161 no . .
C24 H15 3.2547 no . .
C25 H1 2.8766 no . .
C25 H14 3.2589 no . .
C25 H16 3.2019 no . .
C26 H5 3.0504 no . .
C26 H19 3.2080 no . .
C26 H21 3.2488 no . .
C27 H5 3.2007 no . .
C27 H20 3.2568 no . .
C28 H21 3.2493 no . .
C29 H18 3.2712 no . .
C30 H19 3.2356 no . .
C30 H22 3.2581 no . .
C31 H18 3.2789 no . .
C31 H20 3.2293 no . .
C31 H22 2.8839 no . .
C32 H21 2.8742 no . .
C32 H23 3.2291 no . .
C32 H25 3.2855 no . .
C33 H21 3.2535 no . .
C33 H24 3.2442 no . .
C34 H25 3.2636 no . .
C35 H22 3.2582 no . .
C36 H6 3.1070 no . .
C36 H23 3.2484 no . .
C37 H6 3.0158 no . .
C37 H22 3.2601 no . .
C37 H24 3.2110 no . .
H1 H17 2.6064 no . .
H2 H3 2.3087 no . .
H2 H10 2.6735 no . .
H3 H7 3.4399 no . .
H3 H8 2.4417 no . .
H3 H9 2.1481 no . .
H4 H5 2.3065 no . .
H4 H7 2.1745 no . .
H4 H8 2.4378 no . .
H4 H9 3.4505 no . .
H5 H18 2.8681 no . .
H6 H25 2.7661 no . .
H10 H11 2.3134 no . .
H11 H12 2.3041 no . .
H12 H13 2.3139 no . .
H13 H14 2.8759 no . .
H14 H15 2.3004 no . .
H15 H16 2.3083 no . .
H16 H17 2.3217 no . .
H18 H19 2.3258 no . .
H19 H20 2.3100 no . .
H20 H21 2.3113 no . .
H21 H22 2.8778 no . .
H22 H23 2.3121 no . .
H23 H24 2.3043 no . .
H24 H25 2.3235 no . .
S1 H7 2.9756 no . 3_575
S1 H15 3.3573 no . 2_655
N1 H7 3.5403 no . 3_575
N1 H11 3.0903 no . 1_565
N2 H2 3.5184 no . 3_665
N2 H25 3.3924 no . 1_545
N3 H21 3.3950 no . 2_545
N3 H22 3.1686 no . 2_545
C4 H18 3.5472 no . 3_575
C4 H19 3.2833 no . 3_575
C5 H11 3.4570 no . 1_565
C5 H12 3.5167 no . 1_565
C5 H18 3.0569 no . 3_575
C5 H19 3.5977 no . 3_575
C6 H11 3.2257 no . 1_565
C6 H12 3.5503 no . 1_565
C6 H18 3.4733 no . 3_575
C7 H7 3.0646 no . 3_575
C7 H11 3.0563 no . 1_565
C8 H10 3.2200 no . 1_565
C8 H11 3.2061 no . 1_565
C9 H5 3.4764 no . 3_585
C9 H10 3.2519 no . 1_565
C10 H9 3.4517 no . 3_575
C10 H22 3.5254 no . 2_545
C11 H7 3.2209 no . 3_575
C11 H9 3.3337 no . 3_575
C11 H21 3.4090 no . 2_545
C11 H22 3.3549 no . 2_545
C12 H7 2.7604 no . 3_575
C12 H9 3.4608 no . 3_575
C13 H11 3.4025 no . 1_565
C13 H18 3.5790 no . 3_575
C13 H23 3.3530 no . 4_574
C14 H2 2.8575 no . 3_665
C14 H25 3.2637 no . 1_545
C15 H2 3.1233 no . 3_665
C15 H19 3.1972 no . 3_575
C16 H2 3.3120 no . 3_665
C17 H2 3.3085 no . 3_665
C17 H3 3.4987 no . 3_665
C17 H12 3.4767 no . 3_655
C17 H15 3.5858 no . 2_645
C18 H2 3.1065 no . 3_665
C18 H3 3.0863 no . 3_665
C18 H15 3.3736 no . 2_645
C18 H16 3.1368 no . 2_645
C18 H23 3.3499 no . 2_635
C18 H24 3.5578 no . 2_635
C19 H2 2.8615 no . 3_665
C19 H3 3.5757 no . 3_665
C19 H16 2.9445 no . 2_645
C19 H25 3.4285 no . 1_545
C20 H2 3.5621 no . 3_665
C20 H16 2.8972 no . 2_645
C20 H19 3.3577 no . 1_645
C20 H24 3.5145 no . 1_545
C21 H16 3.0358 no . 2_645
C21 H17 3.0525 no . 2_645
C21 H19 3.5474 no . 1_645
C21 H23 3.1079 no . 2_635
C22 H13 3.3313 no . 2_655
C22 H17 3.4067 no . 2_645
C22 H20 3.2590 no . 1_645
C23 H13 3.1960 no . 2_655
C23 H14 3.2359 no . 2_655
C23 H20 2.9176 no . 1_645
C23 H24 3.2548 no . 2_645
C23 H25 3.2316 no . 2_645
C24 H14 3.0634 no . 2_655
C24 H20 3.2033 no . 1_645
C24 H24 3.5047 no . 1_545
C25 H19 3.5314 no . 1_645
C25 H24 3.4030 no . 1_545
C26 H4 3.5565 no . 3_585
C26 H22 3.0573 no . 2_545
C27 H4 3.2365 no . 3_585
C27 H5 3.1199 no . 3_585
C27 H9 3.4292 no . 3_575
C27 H22 3.2361 no . 2_545
C28 H4 2.9580 no . 3_585
C28 H5 3.5625 no . 3_585
C28 H10 3.0279 no . 3_575
C29 H4 3.0311 no . 3_585
C29 H8 3.1900 no . 3_585
C30 H4 3.4102 no . 3_585
C30 H6 2.9566 no . 2_555
C30 H7 3.5545 no . 3_585
C30 H8 3.5796 no . 3_585
C31 H6 3.3559 no . 2_555
C32 H1 3.3073 no . 1_565
C32 H6 3.5330 no . 2_555
C32 H21 3.4201 no . 2_545
C33 H1 3.3466 no . 1_565
C33 H6 3.3877 no . 2_555
C33 H9 3.2868 no . 4_575
C33 H14 3.5304 no . 2_665
C34 H1 3.1333 no . 1_565
C34 H3 3.5684 no . 4_575
C34 H8 3.3130 no . 4_575
C34 H9 3.0838 no . 4_575
C34 H13 3.2688 no . 2_665
C34 H14 2.7626 no . 2_665
C35 H1 2.8678 no . 1_565
C35 H13 3.2579 no . 2_665
C35 H14 3.2781 no . 2_665
C35 H16 3.1040 no . 2_655
C35 H20 3.3196 no . 2_545
C35 H21 3.2962 no . 2_545
C36 H1 2.8331 no . 1_565
C36 H16 3.0423 no . 2_655
C36 H20 3.5444 no . 2_545
C36 H21 2.8665 no . 2_545
C37 H1 3.0591 no . 1_565
C37 H21 2.8989 no . 2_545
H1 C32 3.3073 no . 1_545
H1 C33 3.3466 no . 1_545
H1 C34 3.1333 no . 1_545
H1 C35 2.8678 no . 1_545
H1 C36 2.8331 no . 1_545
H1 C37 3.0591 no . 1_545
H1 H14 3.0388 no . 2_655
H1 H15 3.5587 no . 2_655
H1 H24 3.2791 no . 1_545
H1 H25 3.2243 no . 1_545
H2 N2 3.5184 no . 3_665
H2 C14 2.8575 no . 3_665
H2 C15 3.1233 no . 3_665
H2 C16 3.3120 no . 3_665
H2 C17 3.3085 no . 3_665
H2 C18 3.1065 no . 3_665
H2 C19 2.8615 no . 3_665
H2 C20 3.5621 no . 3_665
H2 H19 2.9119 no . 3_575
H3 C17 3.4987 no . 3_665
H3 C18 3.0863 no . 3_665
H3 C19 3.5757 no . 3_665
H3 C34 3.5684 no . 4_574
H3 H11 3.4252 no . 1_565
H3 H13 2.9927 no . 3_665
H3 H18 2.9590 no . 3_575
H3 H19 3.4842 no . 3_575
H3 H23 2.7731 no . 4_574
H4 C26 3.5565 no . 3_585
H4 C27 3.2365 no . 3_585
H4 C28 2.9580 no . 3_585
H4 C29 3.0311 no . 3_585
H4 C30 3.4102 no . 3_585
H4 H10 3.2584 no . 1_565
H4 H11 3.2439 no . 1_565
H4 H19 3.2832 no . 3_585
H4 H20 3.3578 no . 3_585
H5 C9 3.4764 no . 3_585
H5 C27 3.1199 no . 3_585
H5 C28 3.5625 no . 3_585
H5 H5 2.6625 no . 3_585
H5 H10 3.3115 no . 1_565
H5 H18 2.9432 no . 3_585
H6 C30 2.9566 no . 2_545
H6 C31 3.3559 no . 2_545
H6 C32 3.5330 no . 2_545
H6 C33 3.3877 no . 2_545
H6 H7 3.5801 no . 3_575
H6 H15 3.2862 no . 2_655
H6 H21 2.5618 no . 2_545
H6 H22 2.9317 no . 2_545
H7 S1 2.9756 no . 3_575
H7 N1 3.5403 no . 3_575
H7 C7 3.0646 no . 3_575
H7 C11 3.2209 no . 3_575
H7 C12 2.7604 no . 3_575
H7 C30 3.5545 no . 3_585
H7 H6 3.5801 no . 3_575
H7 H21 3.5341 no . 3_585
H8 C29 3.1900 no . 3_585
H8 C30 3.5796 no . 3_585
H8 C34 3.3130 no . 4_574
H8 H11 2.7955 no . 1_565
H8 H20 2.8758 no . 3_585
H8 H21 3.5723 no . 3_585
H8 H23 3.0916 no . 4_574
H9 C10 3.4517 no . 3_575
H9 C11 3.3337 no . 3_575
H9 C12 3.4608 no . 3_575
H9 C27 3.4292 no . 3_575
H9 C33 3.2868 no . 4_574
H9 C34 3.0838 no . 4_574
H9 H18 2.7076 no . 3_575
H9 H22 3.1489 no . 4_574
H9 H23 2.7477 no . 4_574
H10 C8 3.2200 no . 1_545
H10 C9 3.2519 no . 1_545
H10 C28 3.0279 no . 3_575
H10 H4 3.2584 no . 1_545
H10 H5 3.3115 no . 1_545
H10 H19 2.3508 no . 3_575
H11 N1 3.0903 no . 1_545
H11 C5 3.4570 no . 1_545
H11 C6 3.2257 no . 1_545
H11 C7 3.0563 no . 1_545
H11 C8 3.2061 no . 1_545
H11 C13 3.4025 no . 1_545
H11 H3 3.4252 no . 1_545
H11 H4 3.2439 no . 1_545
H11 H8 2.7955 no . 1_545
H11 H12 3.3175 no . 3_655
H12 C5 3.5167 no . 1_545
H12 C6 3.5503 no . 1_545
H12 C17 3.4767 no . 3_655
H12 H11 3.3175 no . 3_655
H12 H12 3.0924 no . 3_655
H12 H17 3.2856 no . 1_545
H13 C22 3.3313 no . 2_645
H13 C23 3.1960 no . 2_645
H13 C34 3.2688 no . 2_635
H13 C35 3.2579 no . 2_635
H13 H3 2.9927 no . 3_665
H13 H15 3.3201 no . 2_645
H13 H16 3.0991 no . 2_645
H13 H23 2.6579 no . 2_635
H13 H24 2.6306 no . 2_635
H14 C23 3.2359 no . 2_645
H14 C24 3.0634 no . 2_645
H14 C33 3.5304 no . 2_635
H14 C34 2.7626 no . 2_635
H14 C35 3.2781 no . 2_635
H14 H1 3.0388 no . 2_645
H14 H16 3.0229 no . 2_645
H14 H17 2.7409 no . 2_645
H14 H23 2.3895 no . 2_635
H14 H24 3.2812 no . 2_635
H15 S1 3.3573 no . 2_645
H15 C17 3.5858 no . 2_655
H15 C18 3.3736 no . 2_655
H15 H1 3.5587 no . 2_645
H15 H6 3.2862 no . 2_645
H15 H13 3.3201 no . 2_655
H15 H17 3.3413 no . 2_645
H15 H20 3.5982 no . 1_645
H15 H25 3.3267 no . 2_645
H16 C18 3.1368 no . 2_655
H16 C19 2.9445 no . 2_655
H16 C20 2.8972 no . 2_655
H16 C21 3.0358 no . 2_655
H16 C35 3.1040 no . 2_645
H16 C36 3.0423 no . 2_645
H16 H13 3.0991 no . 2_655
H16 H14 3.0229 no . 2_655
H16 H20 3.0609 no . 1_645
H16 H24 2.5558 no . 2_645
H16 H25 2.4600 no . 2_645
H17 C21 3.0525 no . 2_655
H17 C22 3.4067 no . 2_655
H17 H12 3.2856 no . 1_565
H17 H14 2.7409 no . 2_655
H17 H15 3.3413 no . 2_655
H17 H20 3.5027 no . 1_645
H17 H24 3.3565 no . 2_645
H18 C4 3.5472 no . 3_575
H18 C5 3.0569 no . 3_575
H18 C6 3.4733 no . 3_575
H18 C13 3.5790 no . 3_575
H18 H3 2.9590 no . 3_575
H18 H5 2.9432 no . 3_585
H18 H9 2.7076 no . 3_575
H18 H22 3.3644 no . 2_545
H19 C4 3.2833 no . 3_575
H19 C5 3.5977 no . 3_575
H19 C15 3.1972 no . 3_575
H19 C20 3.3577 no . 1_465
H19 C21 3.5474 no . 1_465
H19 C25 3.5314 no . 1_465
H19 H2 2.9119 no . 3_575
H19 H3 3.4842 no . 3_575
H19 H4 3.2832 no . 3_585
H19 H10 2.3508 no . 3_575
H20 C22 3.2590 no . 1_465
H20 C23 2.9176 no . 1_465
H20 C24 3.2033 no . 1_465
H20 C35 3.3196 no . 2_555
H20 C36 3.5444 no . 2_555
H20 H4 3.3578 no . 3_585
H20 H8 2.8758 no . 3_585
H20 H15 3.5982 no . 1_465
H20 H16 3.0609 no . 1_465
H20 H17 3.5027 no . 1_465
H20 H24 3.1757 no . 2_555
H20 H25 3.5807 no . 2_555
H21 N3 3.3950 no . 2_555
H21 C11 3.4090 no . 2_555
H21 C32 3.4201 no . 2_555
H21 C35 3.2962 no . 2_555
H21 C36 2.8665 no . 2_555
H21 C37 2.8989 no . 2_555
H21 H6 2.5618 no . 2_555
H21 H7 3.5341 no . 3_585
H21 H8 3.5723 no . 3_585
H21 H25 3.1159 no . 2_555
H22 N3 3.1686 no . 2_555
H22 C10 3.5254 no . 2_555
H22 C11 3.3549 no . 2_555
H22 C26 3.0573 no . 2_555
H22 C27 3.2361 no . 2_555
H22 H6 2.9317 no . 2_555
H22 H9 3.1489 no . 4_575
H22 H18 3.3644 no . 2_555
H23 C13 3.3530 no . 4_575
H23 C18 3.3499 no . 2_665
H23 C21 3.1079 no . 2_665
H23 H3 2.7731 no . 4_575
H23 H8 3.0916 no . 4_575
H23 H9 2.7477 no . 4_575
H23 H13 2.6579 no . 2_665
H23 H14 2.3895 no . 2_665
H24 C18 3.5578 no . 2_665
H24 C20 3.5145 no . 1_565
H24 C23 3.2548 no . 2_655
H24 C24 3.5047 no . 1_565
H24 C25 3.4030 no . 1_565
H24 H1 3.2791 no . 1_565
H24 H13 2.6306 no . 2_665
H24 H14 3.2812 no . 2_665
H24 H16 2.5558 no . 2_655
H24 H17 3.3565 no . 2_655
H24 H20 3.1757 no . 2_545
H25 N2 3.3924 no . 1_565
H25 C14 3.2637 no . 1_565
H25 C19 3.4285 no . 1_565
H25 C23 3.2316 no . 2_655
H25 H1 3.2243 no . 1_565
H25 H15 3.3267 no . 2_655
H25 H16 2.4600 no . 2_655
H25 H20 3.5807 no . 2_545
H25 H21 3.1159 no . 2_545

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

#==============================================================================
# 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_1d_PTZ_DPA2_SbF6
_database_code_depnum_ccdc_archive 'CCDC 1572186'
_audit_update_record             
;
2017-09-01 deposited with the CCDC.
2017-12-05 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C37.25 H29.5 Cl0.5 F6 N3 S Sb'
_chemical_formula_moiety         'C37.25 H29.5 Cl0.5 F6 N3 S Sb'
_chemical_formula_weight         804.69
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 n 1'
_space_group_name_Hall           'P -2yac'
_space_group_IT_number           7
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2+X,-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   18.0621(12)
_cell_length_b                   21.7543(11)
_cell_length_c                   18.1682(13)
_cell_angle_alpha                90.0000
_cell_angle_beta                 108.862(3)
_cell_angle_gamma                90.0000
_cell_volume                     6755.4(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    16766
_cell_measurement_theta_min      4.02
_cell_measurement_theta_max      27.48
_cell_measurement_temperature    150
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3228.00
_exptl_absorpt_coefficient_mu    0.982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.891
_exptl_absorpt_correction_T_max  0.981

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

_diffrn_ambient_temperature      150
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            69130
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         4.019
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max ?
_diffrn_reflns_Laue_measured_fraction_full ?
_diffrn_reflns_point_group_measured_fraction_max ?
_diffrn_reflns_point_group_measured_fraction_full ?
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_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             29250
_reflns_number_gt                24672
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          ?
_refine_ls_R_factor_gt           0.0620
_refine_ls_wR_factor_ref         0.1491
_refine_ls_wR_factor_gt          ?
_refine_ls_number_restraints     ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         29250
_refine_ls_number_parameters     1860
_refine_ls_goodness_of_fit_ref   1.218
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[0.0010Fo² + 1.0000σ(Fo²)]/(4Fo²)'
_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         4.880
_refine_diff_density_min         -2.840
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  13921 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.466(14)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 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)
;
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 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)
;

#==============================================================================
# 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 1.16812(4) 0.38409(2) 0.61374(4) 0.04088(11) Uani 1 2 d . . .
Sb2 Sb 1.18293(4) 0.43882(3) 1.12981(5) 0.05944(18) Uani 1 2 d . . .
Sb3 Sb 0.66020(4) 0.09320(2) 0.61902(4) 0.03907(11) Uani 1 2 d . . .
Sb4 Sb 0.66173(4) 0.03323(2) 1.11438(4) 0.03578(10) Uani 1 2 d . . .
Cl1 Cl 0.0647(3) 0.1958(2) 1.0738(2) 0.1344(13) Uiso 1 2 d . . .
Cl2 Cl 0.2230(2) 0.15463(18) 1.1331(2) 0.1205(11) Uiso 1 2 d . . .
S1 S 0.88174(11) 0.32272(7) 0.39335(10) 0.0313(4) Uani 1 2 d . . .
S2 S 0.92460(10) 0.19009(8) 0.86818(11) 0.0351(4) Uani 1 2 d . . .
S3 S 0.45912(10) 0.31192(7) 0.85218(9) 0.0311(4) Uani 1 2 d . . .
S4 S 0.91692(11) -0.18993(9) 0.87460(13) 0.0486(5) Uani 1 2 d . . .
F1 F 1.1746(3) 0.46997(17) 0.6152(3) 0.0529(12) Uani 1 2 d . . .
F2 F 1.2292(3) 0.3795(2) 0.5486(3) 0.0655(16) Uani 1 2 d . . .
F3 F 1.2581(3) 0.3814(2) 0.7005(3) 0.0619(15) Uani 1 2 d . . .
F4 F 1.1616(3) 0.29817(16) 0.6122(3) 0.0541(11) Uani 1 2 d . . .
F5 F 1.1065(3) 0.3845(2) 0.6793(4) 0.0749(19) Uani 1 2 d . . .
F6 F 1.0782(3) 0.3897(2) 0.5272(3) 0.0671(15) Uani 1 2 d . . .
F7 F 1.1010(6) 0.4036(8) 1.0716(10) 0.304(8) Uani 1 2 d . . .
F8 F 1.2248(14) 0.4440(9) 1.0603(13) 0.361(13) Uani 1 2 d . . .
F9 F 1.2342(7) 0.3684(5) 1.1611(6) 0.188(5) Uani 1 2 d . . .
F10 F 1.2667(7) 0.4816(9) 1.1786(16) 0.377(11) Uani 1 2 d . . .
F11 F 1.1484(12) 0.4400(6) 1.2098(8) 0.274(8) Uani 1 2 d . . .
F12 F 1.1381(9) 0.5133(4) 1.1166(8) 0.208(6) Uani 1 2 d . . .
F13 F 0.5631(3) 0.0937(3) 0.5402(3) 0.0759(17) Uani 1 2 d . . .
F14 F 0.6127(4) 0.0883(4) 0.6946(4) 0.108(3) Uani 1 2 d . . .
F15 F 0.6551(5) 0.17693(19) 0.6271(4) 0.095(2) Uani 1 2 d . . .
F16 F 0.6630(6) 0.00887(19) 0.6135(4) 0.1075(19) Uani 1 2 d . . .
F17 F 0.7584(3) 0.0930(2) 0.6956(3) 0.0700(17) Uani 1 2 d . . .
F18 F 0.7077(4) 0.1007(3) 0.5435(4) 0.096(2) Uani 1 2 d . . .
F19 F 0.6026(4) 0.0254(4) 1.0121(3) 0.123(3) Uani 1 2 d . . .
F20 F 0.6472(4) 0.1173(2) 1.1028(4) 0.093(2) Uani 1 2 d . . .
F21 F 0.5718(3) 0.0282(2) 1.1431(3) 0.0694(17) Uani 1 2 d . . .
F22 F 0.7183(4) 0.0485(3) 1.2154(3) 0.091(2) Uani 1 2 d . . .
F23 F 0.6774(4) -0.04966(18) 1.1304(5) 0.112(3) Uani 1 2 d . . .
F24 F 0.7510(3) 0.0383(3) 1.0859(3) 0.0688(17) Uani 1 2 d . . .
N1 N 0.8491(3) 0.4593(2) 0.4251(3) 0.0257(12) Uani 1 2 d . . .
N2 N 0.8331(4) 0.3957(3) 0.1207(3) 0.0432(17) Uani 1 2 d . . .
N3 N 0.9462(3) 0.3018(2) 0.6817(3) 0.0272(13) Uani 1 2 d . . .
N4 N 0.9114(3) 0.0620(2) 0.9382(3) 0.0245(12) Uani 1 2 d . . .
N5 N 1.1988(3) 0.1196(3) 0.9024(3) 0.0338(14) Uani 1 2 d . . .
N6 N 0.6380(3) 0.2021(3) 0.8363(3) 0.0306(13) Uani 1 2 d . . .
N7 N 0.5092(3) 0.4449(2) 0.8270(3) 0.0254(12) Uani 1 2 d . . .
N8 N 0.5010(4) 0.3864(3) 1.1256(3) 0.0404(16) Uani 1 2 d . . .
N9 N 0.3940(3) 0.2969(2) 0.5631(3) 0.0261(12) Uani 1 2 d . . .
N10 N 0.9259(3) -0.0670(2) 0.7911(3) 0.0302(14) Uani 1 2 d . . .
N11 N 0.6365(3) -0.1302(3) 0.8193(3) 0.0376(15) Uani 1 2 d . . .
N12 N 1.1987(3) -0.2076(2) 0.8943(3) 0.0296(13) Uani 1 2 d . . .
C1 C 0.8624(3) 0.3839(3) 0.3304(3) 0.0240(14) Uani 1 2 d . . .
C2 C 0.8584(4) 0.3686(3) 0.2555(3) 0.0316(16) Uani 1 2 d . . .
C3 C 0.8417(4) 0.4131(3) 0.1963(3) 0.0297(15) Uani 1 2 d . . .
C4 C 0.8330(4) 0.4744(3) 0.2164(3) 0.0311(16) Uani 1 2 d . . .
C5 C 0.8366(4) 0.4885(3) 0.2920(3) 0.0297(15) Uani 1 2 d . . .
C6 C 0.8487(3) 0.4439(3) 0.3502(3) 0.0237(14) Uani 1 2 d . . .
C7 C 0.8759(3) 0.4202(2) 0.4894(3) 0.0224(13) Uani 1 2 d . . .
C8 C 0.8869(4) 0.4419(3) 0.5647(3) 0.0288(15) Uani 1 2 d . . .
C9 C 0.9113(4) 0.4034(3) 0.6270(4) 0.0308(16) Uani 1 2 d . . .
C10 C 0.9234(4) 0.3405(3) 0.6203(4) 0.0296(16) Uani 1 2 d . . .
C11 C 0.9144(4) 0.3191(3) 0.5448(4) 0.0281(16) Uani 1 2 d . . .
C12 C 0.8920(3) 0.3578(3) 0.4815(3) 0.0259(15) Uani 1 2 d . . .
C13 C 0.8184(4) 0.5197(3) 0.4364(4) 0.0350(17) Uani 1 2 d . . .
C14 C 0.8150(5) 0.3327(3) 0.0979(4) 0.050(2) Uani 1 2 d . . .
C15 C 0.7474(5) 0.3077(3) 0.1041(4) 0.049(2) Uani 1 2 d . . .
C16 C 0.7306(6) 0.2464(4) 0.0892(4) 0.063(3) Uani 1 2 d . . .
C17 C 0.7788(6) 0.2110(3) 0.0627(4) 0.059(2) Uani 1 2 d . . .
C18 C 0.8436(6) 0.2355(4) 0.0525(5) 0.062(3) Uani 1 2 d . . .
C19 C 0.8617(6) 0.2988(3) 0.0704(4) 0.058(2) Uani 1 2 d . . .
C20 C 0.8419(4) 0.4388(3) 0.0632(3) 0.0321(16) Uani 1 2 d . . .
C21 C 0.9123(4) 0.4452(3) 0.0531(4) 0.0408(19) Uani 1 2 d . . .
C22 C 0.9224(5) 0.4824(3) -0.0060(5) 0.052(2) Uani 1 2 d . . .
C23 C 0.8580(6) 0.5132(3) -0.0515(4) 0.055(2) Uani 1 2 d . . .
C24 C 0.7863(5) 0.5085(3) -0.0415(4) 0.052(2) Uani 1 2 d . . .
C25 C 0.7776(4) 0.4700(3) 0.0177(4) 0.047(2) Uani 1 2 d . . .
C26 C 0.9619(4) 0.2387(3) 0.6704(4) 0.0303(16) Uani 1 2 d . . .
C27 C 0.9059(4) 0.1942(3) 0.6667(4) 0.0347(17) Uani 1 2 d . . .
C28 C 0.9188(4) 0.1336(3) 0.6533(4) 0.0392(19) Uani 1 2 d . . .
C29 C 0.9905(5) 0.1169(3) 0.6458(4) 0.045(2) Uani 1 2 d . . .
C30 C 1.0463(5) 0.1601(4) 0.6510(4) 0.045(2) Uani 1 2 d . . .
C31 C 1.0330(4) 0.2222(3) 0.6635(4) 0.041(2) Uani 1 2 d . . .
C32 C 0.9532(4) 0.3199(3) 0.7587(4) 0.0286(16) Uani 1 2 d . . .
C33 C 0.8897(4) 0.3397(3) 0.7789(4) 0.0359(17) Uani 1 2 d . . .
C34 C 0.8988(4) 0.3556(3) 0.8561(4) 0.0408(19) Uani 1 2 d . . .
C35 C 0.9703(5) 0.3513(3) 0.9111(4) 0.045(2) Uani 1 2 d . . .
C36 C 1.0347(5) 0.3314(3) 0.8923(4) 0.0409(19) Uani 1 2 d . . .
C37 C 1.0263(4) 0.3158(3) 0.8157(4) 0.0323(17) Uani 1 2 d . . .
C38 C 0.9926(4) 0.1308(3) 0.8911(4) 0.0299(16) Uani 1 2 d . . .
C39 C 1.0646(4) 0.1449(3) 0.8816(4) 0.0313(16) Uani 1 2 d . . .
C40 C 1.1265(3) 0.1043(3) 0.9049(4) 0.0269(15) Uani 1 2 d . . .
C41 C 1.1122(4) 0.0468(3) 0.9343(4) 0.0359(17) Uani 1 2 d . . .
C42 C 1.0422(4) 0.0330(3) 0.9426(4) 0.0304(16) Uani 1 2 d . . .
C43 C 0.9798(3) 0.0752(3) 0.9237(4) 0.0271(15) Uani 1 2 d . . .
C44 C 0.8434(3) 0.0967(3) 0.9098(4) 0.0276(15) Uani 1 2 d . . .
C45 C 0.7710(4) 0.0728(3) 0.9126(4) 0.0325(16) Uani 1 2 d . . .
C46 C 0.7037(4) 0.1072(3) 0.8874(4) 0.0340(17) Uani 1 2 d . . .
C47 C 0.7042(4) 0.1668(3) 0.8572(4) 0.0301(16) Uani 1 2 d . . .
C48 C 0.7742(3) 0.1890(3) 0.8511(3) 0.0264(15) Uani 1 2 d . . .
C49 C 0.8403(4) 0.1541(3) 0.8753(3) 0.0276(15) Uani 1 2 d . . .
C50 C 0.9103(4) 0.0088(3) 0.9892(4) 0.042(2) Uani 1 2 d . . .
C51 C 1.2162(4) 0.1829(3) 0.8839(4) 0.0319(16) Uani 1 2 d . . .
C52 C 1.2222(5) 0.2284(4) 0.9358(5) 0.050(2) Uani 1 2 d . . .
C53 C 1.2415(5) 0.2881(4) 0.9201(5) 0.058(2) Uani 1 2 d . . .
C54 C 1.2526(5) 0.2984(5) 0.8492(6) 0.067(3) Uani 1 2 d . . .
C55 C 1.2470(5) 0.2522(5) 0.7978(6) 0.061(3) Uani 1 2 d . . .
C56 C 1.2294(4) 0.1942(4) 0.8149(4) 0.046(2) Uani 1 2 d . . .
C57 C 1.2624(4) 0.0781(3) 0.9229(4) 0.0351(17) Uani 1 2 d . . .
C58 C 1.2657(4) 0.0308(3) 0.8746(4) 0.0372(18) Uani 1 2 d . . .
C59 C 1.3299(4) -0.0086(4) 0.8922(4) 0.043(2) Uani 1 2 d . . .
C60 C 1.3903(4) 0.0007(3) 0.9601(5) 0.043(2) Uani 1 2 d . . .
C61 C 1.3883(5) 0.0468(4) 1.0107(5) 0.048(2) Uani 1 2 d . . .
C62 C 1.3239(4) 0.0869(4) 0.9920(4) 0.043(2) Uani 1 2 d . . .
C63 C 0.6451(3) 0.2656(3) 0.8137(4) 0.0334(17) Uani 1 2 d . . .
C64 C 0.6285(4) 0.2815(3) 0.7386(4) 0.0380(18) Uani 1 2 d . . .
C65 C 0.6400(4) 0.3427(4) 0.7197(5) 0.052(2) Uani 1 2 d . . .
C66 C 0.6665(5) 0.3850(4) 0.7785(6) 0.056(2) Uani 1 2 d . . .
C67 C 0.6824(4) 0.3681(3) 0.8532(5) 0.049(2) Uani 1 2 d . . .
C68 C 0.6701(4) 0.3088(3) 0.8723(4) 0.0417(19) Uani 1 2 d . . .
C69 C 0.5676(4) 0.1835(3) 0.8487(4) 0.0312(16) Uani 1 2 d . . .
C70 C 0.5026(4) 0.1711(3) 0.7855(4) 0.0298(17) Uani 1 2 d . . .
C71 C 0.4332(4) 0.1547(3) 0.7972(4) 0.0359(17) Uani 1 2 d . . .
C72 C 0.4293(4) 0.1502(3) 0.8714(4) 0.0385(19) Uani 1 2 d . . .
C73 C 0.4933(4) 0.1610(4) 0.9339(4) 0.042(2) Uani 1 2 d . . .
C74 C 0.5643(4) 0.1790(3) 0.9231(4) 0.0365(18) Uani 1 2 d . . .
C75 C 0.4849(3) 0.3706(3) 0.9190(3) 0.0267(15) Uani 1 2 d . . .
C76 C 0.4839(4) 0.3574(3) 0.9923(3) 0.0327(16) Uani 1 2 d . . .
C77 C 0.5034(4) 0.4002(3) 1.0521(4) 0.0321(16) Uani 1 2 d . . .
C78 C 0.5226(4) 0.4597(3) 1.0335(4) 0.0350(17) Uani 1 2 d . . .
C79 C 0.5234(4) 0.4734(3) 0.9611(3) 0.0308(16) Uani 1 2 d . . .
C80 C 0.5057(3) 0.4297(3) 0.8998(3) 0.0262(14) Uani 1 2 d . . .
C81 C 0.4776(3) 0.4084(3) 0.7610(3) 0.0258(14) Uani 1 2 d . . .
C82 C 0.4694(4) 0.4314(3) 0.6867(3) 0.0287(15) Uani 1 2 d . . .
C83 C 0.4408(4) 0.3957(3) 0.6210(4) 0.0321(16) Uani 1 2 d . . .
C84 C 0.4195(4) 0.3336(3) 0.6277(3) 0.0247(14) Uani 1 2 d . . .
C85 C 0.4243(3) 0.3109(3) 0.6994(3) 0.0259(14) Uani 1 2 d . . .
C86 C 0.4531(3) 0.3477(3) 0.7661(3) 0.0240(14) Uani 1 2 d . . .
C87 C 0.5447(4) 0.5040(3) 0.8175(4) 0.0371(18) Uani 1 2 d . . .
C88 C 0.4771(5) 0.3255(3) 1.1396(4) 0.045(2) Uani 1 2 d . . .
C89 C 0.5311(6) 0.2794(4) 1.1637(5) 0.068(3) Uani 1 2 d . . .
C90 C 0.5065(9) 0.2201(5) 1.1739(5) 0.099(4) Uani 1 2 d . . .
C91 C 0.4288(9) 0.2100(5) 1.1630(5) 0.095(4) Uani 1 2 d . . .
C92 C 0.3768(8) 0.2556(6) 1.1416(6) 0.099(4) Uani 1 2 d . . .
C93 C 0.3993(5) 0.3142(4) 1.1281(5) 0.064(3) Uani 1 2 d . . .
C94 C 0.5225(4) 0.4281(3) 1.1884(4) 0.0381(18) Uani 1 2 d . . .
C95 C 0.4686(5) 0.4465(3) 1.2226(4) 0.051(2) Uani 1 2 d . . .
C96 C 0.4906(7) 0.4859(4) 1.2862(5) 0.067(3) Uani 1 2 d . . .
C97 C 0.5651(7) 0.5099(4) 1.3109(5) 0.073(3) Uani 1 2 d . . .
C98 C 0.6184(6) 0.4931(5) 1.2755(5) 0.083(3) Uani 1 2 d . . .
C99 C 0.5975(5) 0.4520(4) 1.2156(4) 0.056(2) Uani 1 2 d . . .
C100 C 0.3697(4) 0.2348(3) 0.5692(3) 0.0269(15) Uani 1 2 d . . .
C101 C 0.2955(4) 0.2221(3) 0.5713(4) 0.0366(18) Uani 1 2 d . . .
C102 C 0.2744(5) 0.1623(4) 0.5775(4) 0.047(2) Uani 1 2 d . . .
C103 C 0.3267(5) 0.1153(4) 0.5833(4) 0.046(2) Uani 1 2 d . . .
C104 C 0.3998(5) 0.1277(3) 0.5821(4) 0.046(2) Uani 1 2 d . . .
C105 C 0.4223(4) 0.1884(3) 0.5739(4) 0.0354(18) Uani 1 2 d . . .
C106 C 0.3927(4) 0.3172(3) 0.4870(4) 0.0297(16) Uani 1 2 d . . .
C107 C 0.3234(4) 0.3170(3) 0.4275(4) 0.0308(17) Uani 1 2 d . . .
C108 C 0.3219(5) 0.3309(3) 0.3522(4) 0.042(2) Uani 1 2 d . . .
C109 C 0.3891(5) 0.3463(3) 0.3386(4) 0.048(2) Uani 1 2 d . . .
C110 C 0.4607(5) 0.3472(3) 0.3995(4) 0.043(2) Uani 1 2 d . . .
C111 C 0.4627(4) 0.3317(3) 0.4741(4) 0.0376(18) Uani 1 2 d . . .
C112 C 0.8455(4) -0.1360(3) 0.8409(3) 0.0266(15) Uani 1 2 d . . .
C113 C 0.7746(3) -0.1496(3) 0.8490(4) 0.0282(15) Uani 1 2 d . . .
C114 C 0.7096(4) -0.1122(3) 0.8187(4) 0.0333(17) Uani 1 2 d . . .
C115 C 0.7206(4) -0.0549(3) 0.7877(4) 0.0408(19) Uani 1 2 d . . .
C116 C 0.7925(4) -0.0405(3) 0.7809(4) 0.0388(19) Uani 1 2 d . . .
C117 C 0.8559(3) -0.0809(3) 0.8040(4) 0.0283(15) Uani 1 2 d . . .
C118 C 0.9944(3) -0.1000(3) 0.8201(3) 0.0261(15) Uani 1 2 d . . .
C119 C 1.0653(3) -0.0804(3) 0.8105(4) 0.0298(16) Uani 1 2 d . . .
C120 C 1.1323(4) -0.1140(3) 0.8363(4) 0.0343(17) Uani 1 2 d . . .
C121 C 1.1327(3) -0.1718(3) 0.8713(4) 0.0251(15) Uani 1 2 d . . .
C122 C 1.0645(4) -0.1913(3) 0.8845(4) 0.0325(17) Uani 1 2 d . . .
C123 C 0.9968(3) -0.1571(3) 0.8600(3) 0.0258(15) Uani 1 2 d . . .
C124 C 0.9261(4) -0.0135(3) 0.7414(5) 0.044(2) Uani 1 2 d . . .
C125 C 0.6215(4) -0.1919(3) 0.8377(4) 0.0364(18) Uani 1 2 d . . .
C126 C 0.6233(5) -0.2387(3) 0.7885(5) 0.051(2) Uani 1 2 d . . .
C127 C 0.6074(5) -0.2983(4) 0.8072(6) 0.061(3) Uani 1 2 d . . .
C128 C 0.5886(5) -0.3089(4) 0.8726(6) 0.060(3) Uani 1 2 d . . .
C129 C 0.5868(5) -0.2616(4) 0.9236(5) 0.059(3) Uani 1 2 d . . .
C130 C 0.6031(4) -0.2021(4) 0.9043(4) 0.0423(19) Uani 1 2 d . . .
C131 C 0.5708(4) -0.0890(3) 0.7978(4) 0.0329(17) Uani 1 2 d . . .
C132 C 0.5080(4) -0.1000(4) 0.7298(4) 0.045(2) Uani 1 2 d . . .
C133 C 0.4445(4) -0.0608(4) 0.7103(5) 0.048(2) Uani 1 2 d . . .
C134 C 0.4435(4) -0.0107(4) 0.7563(5) 0.052(2) Uani 1 2 d . . .
C135 C 0.5058(4) -0.0001(4) 0.8237(5) 0.047(2) Uani 1 2 d . . .
C136 C 0.5685(4) -0.0401(3) 0.8447(5) 0.043(2) Uani 1 2 d . . .
C137 C 1.1997(3) -0.2645(3) 0.9328(4) 0.0304(16) Uani 1 2 d . . .
C138 C 1.2144(4) -0.2646(4) 1.0122(4) 0.053(2) Uani 1 2 d . . .
C139 C 1.2125(6) -0.3217(7) 1.0491(7) 0.096(4) Uani 1 2 d . . .
C140 C 1.1966(6) -0.3744(7) 1.0082(12) 0.125(6) Uani 1 2 d . . .
C141 C 1.1817(6) -0.3730(4) 0.9305(10) 0.098(4) Uani 1 2 d . . .
C142 C 1.1830(5) -0.3181(4) 0.8913(6) 0.061(3) Uani 1 2 d . . .
C143 C 1.2690(4) -0.1903(3) 0.8784(4) 0.0290(15) Uani 1 2 d . . .
C144 C 1.3348(4) -0.1760(3) 0.9393(4) 0.0339(18) Uani 1 2 d . . .
C145 C 1.4052(4) -0.1634(3) 0.9248(4) 0.0392(18) Uani 1 2 d . . .
C146 C 1.4065(4) -0.1621(3) 0.8493(5) 0.044(2) Uani 1 2 d . . .
C147 C 1.3390(4) -0.1763(3) 0.7880(4) 0.041(2) Uani 1 2 d . . .
C148 C 1.2707(4) -0.1905(3) 0.8029(4) 0.0368(17) Uani 1 2 d . . .
C149 C 0.1298(6) 0.1357(5) 1.1093(7) 0.093(3) Uiso 1 2 d . . .
H1 H 0.8667 0.32801 0.24397 0.0390 Uiso 1 2 calc R . .
H2 H 0.82442 0.50529 0.17916 0.0370 Uiso 1 2 calc R . .
H3 H 0.83094 0.52941 0.30421 0.0359 Uiso 1 2 calc R . .
H4 H 0.8774 0.48307 0.57218 0.0338 Uiso 1 2 calc R . .
H5 H 0.91993 0.41983 0.6763 0.0367 Uiso 1 2 calc R . .
H6 H 0.92372 0.27779 0.53768 0.0346 Uiso 1 2 calc R . .
H7 H 0.85812 0.54292 0.47411 0.0447 Uiso 1 2 calc R . .
H8 H 0.80238 0.54136 0.38771 0.0448 Uiso 1 2 calc R . .
H9 H 0.77418 0.5145 0.45418 0.0448 Uiso 1 2 calc R . .
H10 H 0.71265 0.33251 0.11885 0.0590 Uiso 1 2 calc R . .
H11 H 0.68643 0.2293 0.09694 0.0726 Uiso 1 2 calc R . .
H12 H 0.76729 0.16964 0.05184 0.0679 Uiso 1 2 calc R . .
H13 H 0.87599 0.21137 0.03364 0.0772 Uiso 1 2 calc R . .
H14 H 0.90597 0.31612 0.06338 0.0725 Uiso 1 2 calc R . .
H15 H 0.95532 0.4246 0.08616 0.0481 Uiso 1 2 calc R . .
H16 H 0.97065 0.48592 -0.01375 0.0690 Uiso 1 2 calc R . .
H17 H 0.86327 0.53823 -0.09106 0.0705 Uiso 1 2 calc R . .
H18 H 0.7439 0.53059 -0.07323 0.0571 Uiso 1 2 calc R . .
H19 H 0.72935 0.46581 0.02541 0.0560 Uiso 1 2 calc R . .
H20 H 0.85879 0.20566 0.67325 0.0417 Uiso 1 2 calc R . .
H21 H 0.88031 0.10426 0.64974 0.0456 Uiso 1 2 calc R . .
H22 H 0.99977 0.07594 0.63695 0.0551 Uiso 1 2 calc R . .
H23 H 1.09378 0.14806 0.64573 0.0549 Uiso 1 2 calc R . .
H24 H 1.07165 0.25151 0.66754 0.0509 Uiso 1 2 calc R . .
H25 H 0.84064 0.34243 0.74119 0.0439 Uiso 1 2 calc R . .
H26 H 0.85604 0.36906 0.86964 0.0503 Uiso 1 2 calc R . .
H27 H 0.97641 0.36226 0.96223 0.0558 Uiso 1 2 calc R . .
H28 H 1.08321 0.32819 0.93074 0.0485 Uiso 1 2 calc R . .
H29 H 1.06949 0.30244 0.80294 0.0392 Uiso 1 2 calc R . .
H30 H 1.07126 0.18237 0.85988 0.0394 Uiso 1 2 calc R . .
H31 H 1.15224 0.01786 0.94877 0.0440 Uiso 1 2 calc R . .
H32 H 1.03505 -0.00577 0.96083 0.0352 Uiso 1 2 calc R . .
H33 H 0.76912 0.03332 0.93151 0.0390 Uiso 1 2 calc R . .
H34 H 0.65704 0.09094 0.89008 0.0413 Uiso 1 2 calc R . .
H35 H 0.7759 0.22789 0.83057 0.0324 Uiso 1 2 calc R . .
H36 H 0.94805 0.01563 1.03966 0.0523 Uiso 1 2 calc R . .
H37 H 0.8592 0.00482 0.99409 0.0523 Uiso 1 2 calc R . .
H38 H 0.92329 -0.02818 0.96729 0.0523 Uiso 1 2 calc R . .
H39 H 1.21291 0.22017 0.98229 0.0602 Uiso 1 2 calc R . .
H40 H 1.24665 0.31961 0.956 0.0668 Uiso 1 2 calc R . .
H41 H 1.2638 0.33798 0.83672 0.0806 Uiso 1 2 calc R . .
H42 H 1.25609 0.25995 0.7511 0.0764 Uiso 1 2 calc R . .
H43 H 1.22535 0.16244 0.77945 0.0552 Uiso 1 2 calc R . .
H44 H 1.22441 0.02495 0.82874 0.0441 Uiso 1 2 calc R . .
H45 H 1.33202 -0.04035 0.85876 0.0538 Uiso 1 2 calc R . .
H46 H 1.43375 -0.02501 0.97247 0.0525 Uiso 1 2 calc R . .
H47 H 1.4291 0.05179 1.05714 0.0558 Uiso 1 2 calc R . .
H48 H 1.32249 0.11894 1.02544 0.0504 Uiso 1 2 calc R . .
H49 H 0.60908 0.25258 0.69945 0.0464 Uiso 1 2 calc R . .
H50 H 0.63023 0.35423 0.66817 0.0658 Uiso 1 2 calc R . .
H51 H 0.67413 0.42551 0.76643 0.0712 Uiso 1 2 calc R . .
H52 H 0.70101 0.39708 0.8925 0.0589 Uiso 1 2 calc R . .
H53 H 0.67836 0.2979 0.9238 0.0501 Uiso 1 2 calc R . .
H54 H 0.50565 0.17364 0.73547 0.0354 Uiso 1 2 calc R . .
H55 H 0.38894 0.1467 0.75479 0.0406 Uiso 1 2 calc R . .
H56 H 0.38212 0.14029 0.87892 0.0473 Uiso 1 2 calc R . .
H57 H 0.49085 0.15616 0.98393 0.0524 Uiso 1 2 calc R . .
H58 H 0.60818 0.1875 0.96566 0.0426 Uiso 1 2 calc R . .
H59 H 0.46964 0.31798 1.00235 0.0377 Uiso 1 2 calc R . .
H60 H 0.53542 0.48995 1.07173 0.0413 Uiso 1 2 calc R . .
H61 H 0.53562 0.51335 0.95096 0.0375 Uiso 1 2 calc R . .
H62 H 0.48334 0.47186 0.68143 0.0347 Uiso 1 2 calc R . .
H63 H 0.43572 0.41216 0.57239 0.0391 Uiso 1 2 calc R . .
H64 H 0.40887 0.27077 0.7042 0.0318 Uiso 1 2 calc R . .
H65 H 0.59809 0.50469 0.85098 0.0457 Uiso 1 2 calc R . .
H66 H 0.5431 0.50858 0.76443 0.0455 Uiso 1 2 calc R . .
H67 H 0.51649 0.53715 0.83101 0.0456 Uiso 1 2 calc R . .
H68 H 0.58385 0.28766 1.17278 0.0747 Uiso 1 2 calc R . .
H69 H 0.54227 0.18797 1.18761 0.1007 Uiso 1 2 calc R . .
H70 H 0.41209 0.17094 1.1714 0.1011 Uiso 1 2 calc R . .
H71 H 0.32438 0.24812 1.13518 0.1217 Uiso 1 2 calc R . .
H72 H 0.36279 0.3456 1.11174 0.0783 Uiso 1 2 calc R . .
H73 H 0.41733 0.43228 1.20334 0.0638 Uiso 1 2 calc R . .
H74 H 0.45536 0.49601 1.312 0.0895 Uiso 1 2 calc R . .
H75 H 0.57931 0.538 1.35159 0.0864 Uiso 1 2 calc R . .
H76 H 0.66854 0.50979 1.29227 0.0968 Uiso 1 2 calc R . .
H77 H 0.6345 0.43941 1.19317 0.0641 Uiso 1 2 calc R . .
H78 H 0.26031 0.25388 0.56899 0.0454 Uiso 1 2 calc R . .
H79 H 0.224 0.15383 0.57768 0.0563 Uiso 1 2 calc R . .
H80 H 0.31149 0.07495 0.58774 0.0547 Uiso 1 2 calc R . .
H81 H 0.43527 0.09572 0.58686 0.0534 Uiso 1 2 calc R . .
H82 H 0.47206 0.1969 0.57185 0.0423 Uiso 1 2 calc R . .
H83 H 0.27722 0.30731 0.43699 0.0363 Uiso 1 2 calc R . .
H84 H 0.27476 0.32994 0.31155 0.0481 Uiso 1 2 calc R . .
H85 H 0.3877 0.35613 0.28831 0.0598 Uiso 1 2 calc R . .
H86 H 0.50651 0.35826 0.39005 0.0549 Uiso 1 2 calc R . .
H87 H 0.5098 0.33117 0.51482 0.0461 Uiso 1 2 calc R . .
H88 H 0.76999 -0.18504 0.87576 0.0340 Uiso 1 2 calc R . .
H89 H 0.6799 -0.0266 0.77223 0.0485 Uiso 1 2 calc R . .
H90 H 0.79894 -0.00274 0.75978 0.0486 Uiso 1 2 calc R . .
H91 H 1.06607 -0.04329 0.78526 0.0380 Uiso 1 2 calc R . .
H92 H 1.17796 -0.09829 0.83049 0.0430 Uiso 1 2 calc R . .
H93 H 1.06476 -0.22818 0.91038 0.0390 Uiso 1 2 calc R . .
H94 H 0.93876 -0.02663 0.6965 0.0561 Uiso 1 2 calc R . .
H95 H 0.87529 0.00536 0.72519 0.0561 Uiso 1 2 calc R . .
H96 H 0.96434 0.01575 0.77021 0.0560 Uiso 1 2 calc R . .
H97 H 0.63476 -0.23082 0.74306 0.0609 Uiso 1 2 calc R . .
H98 H 0.60956 -0.33084 0.77466 0.0702 Uiso 1 2 calc R . .
H99 H 0.57621 -0.34873 0.88312 0.0710 Uiso 1 2 calc R . .
H100 H 0.57599 -0.26982 0.96928 0.0717 Uiso 1 2 calc R . .
H101 H 0.60074 -0.16924 0.93622 0.0506 Uiso 1 2 calc R . .
H102 H 0.50929 -0.13341 0.69829 0.0555 Uiso 1 2 calc R . .
H103 H 0.40204 -0.06831 0.66595 0.0552 Uiso 1 2 calc R . .
H104 H 0.40125 0.01627 0.74209 0.0676 Uiso 1 2 calc R . .
H105 H 0.50475 0.03364 0.85477 0.0598 Uiso 1 2 calc R . .
H106 H 0.60986 -0.03311 0.89011 0.0538 Uiso 1 2 calc R . .
H107 H 1.22484 -0.22848 1.04106 0.0648 Uiso 1 2 calc R . .
H108 H 1.22324 -0.32317 1.10264 0.1162 Uiso 1 2 calc R . .
H109 H 1.1953 -0.41152 1.03312 0.1603 Uiso 1 2 calc R . .
H110 H 1.17036 -0.40943 0.90225 0.1256 Uiso 1 2 calc R . .
H111 H 1.17303 -0.31798 0.83776 0.0797 Uiso 1 2 calc R . .
H112 H 1.33296 -0.17443 0.9898 0.0406 Uiso 1 2 calc R . .
H113 H 1.45076 -0.15576 0.96587 0.0453 Uiso 1 2 calc R . .
H114 H 1.45239 -0.15227 0.8392 0.0548 Uiso 1 2 calc R . .
H115 H 1.3398 -0.1756 0.73713 0.0507 Uiso 1 2 calc R . .
H116 H 1.22593 -0.20056 0.76203 0.0425 Uiso 1 2 calc R . .
H117 H 0.12415 0.1187 1.15663 0.1111 Uiso 1 2 calc R . .
H118 H 0.12242 0.10311 1.07115 0.1113 Uiso 1 2 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_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 F1 1.872(4) yes . .
Sb1 F2 1.863(6) yes . .
Sb1 F3 1.864(4) yes . .
Sb1 F4 1.872(4) yes . .
Sb1 F5 1.874(7) yes . .
Sb1 F6 1.863(4) yes . .
Sb2 F7 1.699(12) yes . .
Sb2 F8 1.67(3) yes . .
Sb2 F9 1.786(10) yes . .
Sb2 F10 1.753(15) yes . .
Sb2 F11 1.757(19) yes . .
Sb2 F12 1.793(10) yes . .
Sb3 F13 1.872(5) yes . .
Sb3 F14 1.843(8) yes . .
Sb3 F15 1.832(4) yes . .
Sb3 F16 1.839(4) yes . .
Sb3 F17 1.867(5) yes . .
Sb3 F18 1.845(8) yes . .
Sb4 F19 1.827(5) yes . .
Sb4 F20 1.850(5) yes . .
Sb4 F21 1.863(6) yes . .
Sb4 F22 1.820(5) yes . .
Sb4 F23 1.834(4) yes . .
Sb4 F24 1.849(6) yes . .
Cl1 C149 1.737(12) yes . .
Cl2 C149 1.649(12) yes . .
S1 C1 1.716(6) yes . .
S1 C12 1.729(6) yes . .
S2 C38 1.736(6) yes . .
S2 C49 1.754(7) yes . .
S3 C75 1.719(6) yes . .
S3 C86 1.719(6) yes . .
S4 C112 1.704(6) yes . .
S4 C123 1.705(7) yes . .
N1 C6 1.400(8) yes . .
N1 C7 1.399(7) yes . .
N1 C13 1.466(8) yes . .
N2 C3 1.384(8) yes . .
N2 C14 1.437(9) yes . .
N2 C20 1.451(9) yes . .
N3 C10 1.351(8) yes . .
N3 C26 1.431(8) yes . .
N3 C32 1.417(8) yes . .
N4 C43 1.374(9) yes . .
N4 C44 1.391(7) yes . .
N4 C50 1.486(9) yes . .
N5 C40 1.363(8) yes . .
N5 C51 1.474(9) yes . .
N5 C57 1.411(8) yes . .
N6 C47 1.366(8) yes . .
N6 C63 1.459(9) yes . .
N6 C69 1.420(9) yes . .
N7 C80 1.385(8) yes . .
N7 C81 1.396(7) yes . .
N7 C87 1.472(8) yes . .
N8 C77 1.383(9) yes . .
N8 C88 1.440(9) yes . .
N8 C94 1.410(8) yes . .
N9 C84 1.371(7) yes . .
N9 C100 1.435(8) yes . .
N9 C106 1.445(8) yes . .
N10 C117 1.392(9) yes . .
N10 C118 1.379(7) yes . .
N10 C124 1.473(10) yes . .
N11 C114 1.380(9) yes . .
N11 C125 1.430(9) yes . .
N11 C131 1.436(8) yes . .
N12 C121 1.370(7) yes . .
N12 C137 1.419(8) yes . .
N12 C143 1.441(9) yes . .
C1 C2 1.380(9) yes . .
C1 C6 1.396(8) yes . .
C2 C3 1.407(8) yes . .
C3 C4 1.405(9) yes . .
C4 C5 1.388(9) yes . .
C5 C6 1.400(8) yes . .
C7 C8 1.399(8) yes . .
C7 C12 1.405(8) yes . .
C8 C9 1.362(8) yes . .
C9 C10 1.396(9) yes . .
C10 C11 1.409(9) yes . .
C11 C12 1.377(8) yes . .
C14 C15 1.375(13) yes . .
C14 C19 1.334(14) yes . .
C15 C16 1.376(11) yes . .
C16 C17 1.362(14) yes . .
C17 C18 1.352(15) yes . .
C18 C19 1.428(11) yes . .
C20 C21 1.350(11) yes . .
C20 C25 1.368(9) yes . .
C21 C22 1.402(11) yes . .
C22 C23 1.365(11) yes . .
C23 C24 1.369(15) yes . .
C24 C25 1.412(11) yes . .
C26 C27 1.386(10) yes . .
C26 C31 1.378(11) yes . .
C27 C28 1.374(10) yes . .
C28 C29 1.395(12) yes . .
C29 C30 1.358(11) yes . .
C30 C31 1.405(11) yes . .
C32 C33 1.382(11) yes . .
C32 C37 1.393(8) yes . .
C33 C34 1.401(10) yes . .
C34 C35 1.358(9) yes . .
C35 C36 1.382(12) yes . .
C36 C37 1.393(10) yes . .
C38 C39 1.400(10) yes . .
C38 C43 1.400(9) yes . .
C39 C40 1.379(8) yes . .
C40 C41 1.416(9) yes . .
C41 C42 1.354(10) yes . .
C42 C43 1.408(8) yes . .
C44 C45 1.422(9) yes . .
C44 C49 1.391(9) yes . .
C45 C46 1.373(9) yes . .
C46 C47 1.410(9) yes . .
C47 C48 1.391(10) yes . .
C48 C49 1.363(8) yes . .
C51 C52 1.348(11) yes . .
C51 C56 1.373(11) yes . .
C52 C53 1.398(12) yes . .
C53 C54 1.383(15) yes . .
C54 C55 1.354(15) yes . .
C55 C56 1.361(13) yes . .
C57 C58 1.368(10) yes . .
C57 C62 1.395(8) yes . .
C58 C59 1.391(10) yes . .
C59 C60 1.373(9) yes . .
C60 C61 1.369(12) yes . .
C61 C62 1.405(11) yes . .
C63 C64 1.343(10) yes . .
C63 C68 1.384(10) yes . .
C64 C65 1.406(11) yes . .
C65 C66 1.374(12) yes . .
C66 C67 1.343(13) yes . .
C67 C68 1.372(11) yes . .
C69 C70 1.377(8) yes . .
C69 C74 1.376(11) yes . .
C70 C71 1.385(10) yes . .
C71 C72 1.375(11) yes . .
C72 C73 1.355(9) yes . .
C73 C74 1.413(11) yes . .
C75 C76 1.368(9) yes . .
C75 C80 1.415(9) yes . .
C76 C77 1.388(9) yes . .
C77 C78 1.410(9) yes . .
C78 C79 1.352(9) yes . .
C79 C80 1.420(8) yes . .
C81 C82 1.400(8) yes . .
C81 C86 1.406(8) yes . .
C82 C83 1.377(8) yes . .
C83 C84 1.419(9) yes . .
C84 C85 1.370(9) yes . .
C85 C86 1.404(8) yes . .
C88 C89 1.369(12) yes . .
C88 C93 1.374(13) yes . .
C89 C90 1.396(15) yes . .
C90 C91 1.37(2) yes . .
C91 C92 1.336(18) yes . .
C92 C93 1.383(17) yes . .
C94 C95 1.374(13) yes . .
C94 C99 1.385(11) yes . .
C95 C96 1.390(11) yes . .
C96 C97 1.377(16) yes . .
C97 C98 1.369(17) yes . .
C98 C99 1.364(12) yes . .
C100 C101 1.381(10) yes . .
C100 C105 1.371(10) yes . .
C101 C102 1.371(11) yes . .
C102 C103 1.373(12) yes . .
C103 C104 1.355(13) yes . .
C104 C105 1.405(10) yes . .
C106 C107 1.364(8) yes . .
C106 C111 1.395(11) yes . .
C107 C108 1.392(10) yes . .
C108 C109 1.356(13) yes . .
C109 C110 1.405(10) yes . .
C110 C111 1.384(10) yes . .
C112 C113 1.367(9) yes . .
C112 C117 1.416(9) yes . .
C113 C114 1.389(8) yes . .
C114 C115 1.409(10) yes . .
C115 C116 1.380(11) yes . .
C116 C117 1.394(9) yes . .
C118 C119 1.413(9) yes . .
C118 C123 1.433(9) yes . .
C119 C120 1.360(8) yes . .
C120 C121 1.409(9) yes . .
C121 C122 1.394(10) yes . .
C122 C123 1.376(9) yes . .
C125 C126 1.363(11) yes . .
C125 C130 1.373(11) yes . .
C126 C127 1.393(12) yes . .
C127 C128 1.357(16) yes . .
C128 C129 1.392(14) yes . .
C129 C130 1.398(12) yes . .
C131 C132 1.402(8) yes . .
C131 C136 1.371(11) yes . .
C132 C133 1.381(11) yes . .
C133 C134 1.377(12) yes . .
C134 C135 1.388(10) yes . .
C135 C136 1.380(10) yes . .
C137 C138 1.379(10) yes . .
C137 C142 1.369(10) yes . .
C138 C139 1.416(17) yes . .
C139 C140 1.34(2) yes . .
C140 C141 1.35(3) yes . .
C141 C142 1.396(15) yes . .
C143 C144 1.372(8) yes . .
C143 C148 1.381(10) yes . .
C144 C145 1.405(11) yes . .
C145 C146 1.381(12) yes . .
C146 C147 1.394(9) yes . .
C147 C148 1.380(11) yes . .
C2 H1 0.930 no . .
C4 H2 0.930 no . .
C5 H3 0.930 no . .
C8 H4 0.930 no . .
C9 H5 0.930 no . .
C11 H6 0.930 no . .
C13 H7 0.960 no . .
C13 H8 0.960 no . .
C13 H9 0.960 no . .
C15 H10 0.930 no . .
C16 H11 0.930 no . .
C17 H12 0.930 no . .
C18 H13 0.930 no . .
C19 H14 0.930 no . .
C21 H15 0.930 no . .
C22 H16 0.930 no . .
C23 H17 0.930 no . .
C24 H18 0.930 no . .
C25 H19 0.930 no . .
C27 H20 0.930 no . .
C28 H21 0.930 no . .
C29 H22 0.930 no . .
C30 H23 0.930 no . .
C31 H24 0.930 no . .
C33 H25 0.930 no . .
C34 H26 0.930 no . .
C35 H27 0.930 no . .
C36 H28 0.930 no . .
C37 H29 0.930 no . .
C39 H30 0.930 no . .
C41 H31 0.930 no . .
C42 H32 0.930 no . .
C45 H33 0.930 no . .
C46 H34 0.930 no . .
C48 H35 0.930 no . .
C50 H36 0.960 no . .
C50 H37 0.960 no . .
C50 H38 0.960 no . .
C52 H39 0.930 no . .
C53 H40 0.930 no . .
C54 H41 0.930 no . .
C55 H42 0.930 no . .
C56 H43 0.930 no . .
C58 H44 0.930 no . .
C59 H45 0.930 no . .
C60 H46 0.930 no . .
C61 H47 0.930 no . .
C62 H48 0.930 no . .
C64 H49 0.930 no . .
C65 H50 0.930 no . .
C66 H51 0.930 no . .
C67 H52 0.930 no . .
C68 H53 0.930 no . .
C70 H54 0.930 no . .
C71 H55 0.930 no . .
C72 H56 0.930 no . .
C73 H57 0.930 no . .
C74 H58 0.930 no . .
C76 H59 0.930 no . .
C78 H60 0.930 no . .
C79 H61 0.930 no . .
C82 H62 0.930 no . .
C83 H63 0.930 no . .
C85 H64 0.930 no . .
C87 H65 0.960 no . .
C87 H66 0.960 no . .
C87 H67 0.960 no . .
C89 H68 0.930 no . .
C90 H69 0.930 no . .
C91 H70 0.930 no . .
C92 H71 0.930 no . .
C93 H72 0.930 no . .
C95 H73 0.930 no . .
C96 H74 0.930 no . .
C97 H75 0.930 no . .
C98 H76 0.930 no . .
C99 H77 0.930 no . .
C101 H78 0.930 no . .
C102 H79 0.930 no . .
C103 H80 0.930 no . .
C104 H81 0.930 no . .
C105 H82 0.930 no . .
C107 H83 0.930 no . .
C108 H84 0.930 no . .
C109 H85 0.930 no . .
C110 H86 0.930 no . .
C111 H87 0.930 no . .
C113 H88 0.930 no . .
C115 H89 0.930 no . .
C116 H90 0.930 no . .
C119 H91 0.930 no . .
C120 H92 0.930 no . .
C122 H93 0.930 no . .
C124 H94 0.960 no . .
C124 H95 0.960 no . .
C124 H96 0.960 no . .
C126 H97 0.930 no . .
C127 H98 0.930 no . .
C128 H99 0.930 no . .
C129 H100 0.930 no . .
C130 H101 0.930 no . .
C132 H102 0.930 no . .
C133 H103 0.930 no . .
C134 H104 0.930 no . .
C135 H105 0.930 no . .
C136 H106 0.930 no . .
C138 H107 0.930 no . .
C139 H108 0.930 no . .
C140 H109 0.930 no . .
C141 H110 0.930 no . .
C142 H111 0.930 no . .
C144 H112 0.930 no . .
C145 H113 0.930 no . .
C146 H114 0.930 no . .
C147 H115 0.930 no . .
C148 H116 0.930 no . .
C149 H117 0.970 no . .
C149 H118 0.970 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
F1 Sb1 F2 90.9(2) yes . . .
F1 Sb1 F3 89.2(2) yes . . .
F1 Sb1 F4 180.0(2) yes . . .
F1 Sb1 F5 91.9(3) yes . . .
F1 Sb1 F6 88.9(2) yes . . .
F2 Sb1 F3 90.1(2) yes . . .
F2 Sb1 F4 89.1(3) yes . . .
F2 Sb1 F5 177.2(2) yes . . .
F2 Sb1 F6 90.0(2) yes . . .
F3 Sb1 F4 90.8(2) yes . . .
F3 Sb1 F5 89.8(2) yes . . .
F3 Sb1 F6 178.0(2) yes . . .
F4 Sb1 F5 88.1(3) yes . . .
F4 Sb1 F6 91.1(2) yes . . .
F5 Sb1 F6 90.1(2) yes . . .
F7 Sb2 F8 94.4(9) yes . . .
F7 Sb2 F9 93.9(6) yes . . .
F7 Sb2 F10 172.0(11) yes . . .
F7 Sb2 F11 92.9(8) yes . . .
F7 Sb2 F12 93.4(7) yes . . .
F8 Sb2 F9 89.1(8) yes . . .
F8 Sb2 F10 79.6(12) yes . . .
F8 Sb2 F11 172.5(9) yes . . .
F8 Sb2 F12 97.6(9) yes . . .
F9 Sb2 F10 91.2(7) yes . . .
F9 Sb2 F11 92.0(6) yes . . .
F9 Sb2 F12 169.6(5) yes . . .
F10 Sb2 F11 93.0(11) yes . . .
F10 Sb2 F12 82.3(7) yes . . .
F11 Sb2 F12 80.3(7) yes . . .
F13 Sb3 F14 91.4(3) yes . . .
F13 Sb3 F15 89.8(3) yes . . .
F13 Sb3 F16 90.0(3) yes . . .
F13 Sb3 F17 178.5(3) yes . . .
F13 Sb3 F18 88.7(3) yes . . .
F14 Sb3 F15 87.1(4) yes . . .
F14 Sb3 F16 90.7(4) yes . . .
F14 Sb3 F17 90.2(3) yes . . .
F14 Sb3 F18 178.2(3) yes . . .
F15 Sb3 F16 177.7(4) yes . . .
F15 Sb3 F17 90.2(3) yes . . .
F15 Sb3 F18 91.1(4) yes . . .
F16 Sb3 F17 90.1(3) yes . . .
F16 Sb3 F18 91.1(4) yes . . .
F17 Sb3 F18 89.8(3) yes . . .
F19 Sb4 F20 87.8(4) yes . . .
F19 Sb4 F21 90.1(3) yes . . .
F19 Sb4 F22 174.7(4) yes . . .
F19 Sb4 F23 94.5(4) yes . . .
F19 Sb4 F24 89.9(3) yes . . .
F20 Sb4 F21 89.2(3) yes . . .
F20 Sb4 F22 87.0(3) yes . . .
F20 Sb4 F23 177.6(4) yes . . .
F20 Sb4 F24 90.8(3) yes . . .
F21 Sb4 F22 89.1(3) yes . . .
F21 Sb4 F23 90.0(3) yes . . .
F21 Sb4 F24 180.0(2) yes . . .
F22 Sb4 F23 90.7(3) yes . . .
F22 Sb4 F24 90.9(3) yes . . .
F23 Sb4 F24 90.0(3) yes . . .
C1 S1 C12 102.2(3) yes . . .
C38 S2 C49 102.4(3) yes . . .
C75 S3 C86 103.2(3) yes . . .
C112 S4 C123 103.7(3) yes . . .
C6 N1 C7 123.9(5) yes . . .
C6 N1 C13 117.8(5) yes . . .
C7 N1 C13 118.3(5) yes . . .
C3 N2 C14 119.3(6) yes . . .
C3 N2 C20 122.2(5) yes . . .
C14 N2 C20 118.5(5) yes . . .
C10 N3 C26 120.1(5) yes . . .
C10 N3 C32 123.2(5) yes . . .
C26 N3 C32 116.7(5) yes . . .
C43 N4 C44 123.8(5) yes . . .
C43 N4 C50 118.4(5) yes . . .
C44 N4 C50 117.7(5) yes . . .
C40 N5 C51 120.8(5) yes . . .
C40 N5 C57 122.8(6) yes . . .
C51 N5 C57 116.2(5) yes . . .
C47 N6 C63 117.4(5) yes . . .
C47 N6 C69 123.0(6) yes . . .
C63 N6 C69 118.6(5) yes . . .
C80 N7 C81 123.6(5) yes . . .
C80 N7 C87 118.4(5) yes . . .
C81 N7 C87 117.9(5) yes . . .
C77 N8 C88 118.4(5) yes . . .
C77 N8 C94 123.6(6) yes . . .
C88 N8 C94 118.0(6) yes . . .
C84 N9 C100 120.6(5) yes . . .
C84 N9 C106 122.6(5) yes . . .
C100 N9 C106 116.8(5) yes . . .
C117 N10 C118 125.1(5) yes . . .
C117 N10 C124 117.2(5) yes . . .
C118 N10 C124 117.7(6) yes . . .
C114 N11 C125 121.4(5) yes . . .
C114 N11 C131 121.9(6) yes . . .
C125 N11 C131 116.6(5) yes . . .
C121 N12 C137 121.1(5) yes . . .
C121 N12 C143 121.9(5) yes . . .
C137 N12 C143 117.0(5) yes . . .
S1 C1 C2 113.8(4) yes . . .
S1 C1 C6 124.6(5) yes . . .
C2 C1 C6 121.5(5) yes . . .
C1 C2 C3 121.2(6) yes . . .
N2 C3 C2 119.9(5) yes . . .
N2 C3 C4 122.2(5) yes . . .
C2 C3 C4 118.0(6) yes . . .
C3 C4 C5 119.6(6) yes . . .
C4 C5 C6 122.7(6) yes . . .
N1 C6 C1 121.9(5) yes . . .
N1 C6 C5 121.3(5) yes . . .
C1 C6 C5 116.8(5) yes . . .
N1 C7 C8 120.8(5) yes . . .
N1 C7 C12 122.0(5) yes . . .
C8 C7 C12 117.2(5) yes . . .
C7 C8 C9 120.7(5) yes . . .
C8 C9 C10 123.3(6) yes . . .
N3 C10 C9 123.6(6) yes . . .
N3 C10 C11 120.4(6) yes . . .
C9 C10 C11 115.9(6) yes . . .
C10 C11 C12 121.4(6) yes . . .
S1 C12 C7 123.9(4) yes . . .
S1 C12 C11 114.7(5) yes . . .
C7 C12 C11 121.4(6) yes . . .
N2 C14 C15 118.6(8) yes . . .
N2 C14 C19 121.6(8) yes . . .
C15 C14 C19 119.8(7) yes . . .
C14 C15 C16 120.9(8) yes . . .
C15 C16 C17 119.5(9) yes . . .
C16 C17 C18 120.5(8) yes . . .
C17 C18 C19 119.6(9) yes . . .
C14 C19 C18 119.6(9) yes . . .
N2 C20 C21 119.5(6) yes . . .
N2 C20 C25 119.1(7) yes . . .
C21 C20 C25 121.3(7) yes . . .
C20 C21 C22 121.7(6) yes . . .
C21 C22 C23 116.8(9) yes . . .
C22 C23 C24 122.6(8) yes . . .
C23 C24 C25 119.3(7) yes . . .
C20 C25 C24 118.2(8) yes . . .
N3 C26 C27 120.1(6) yes . . .
N3 C26 C31 119.8(6) yes . . .
C27 C26 C31 120.1(6) yes . . .
C26 C27 C28 121.0(7) yes . . .
C27 C28 C29 118.9(7) yes . . .
C28 C29 C30 120.4(7) yes . . .
C29 C30 C31 121.0(8) yes . . .
C26 C31 C30 118.5(7) yes . . .
N3 C32 C33 122.1(5) yes . . .
N3 C32 C37 118.5(6) yes . . .
C33 C32 C37 119.4(6) yes . . .
C32 C33 C34 120.3(6) yes . . .
C33 C34 C35 119.7(7) yes . . .
C34 C35 C36 121.0(7) yes . . .
C35 C36 C37 119.6(6) yes . . .
C32 C37 C36 119.9(7) yes . . .
S2 C38 C39 115.0(5) yes . . .
S2 C38 C43 122.8(5) yes . . .
C39 C38 C43 121.9(6) yes . . .
C38 C39 C40 121.0(6) yes . . .
N5 C40 C39 121.5(6) yes . . .
N5 C40 C41 121.4(5) yes . . .
C39 C40 C41 117.0(6) yes . . .
C40 C41 C42 121.9(6) yes . . .
C41 C42 C43 122.1(6) yes . . .
N4 C43 C38 123.0(5) yes . . .
N4 C43 C42 121.0(6) yes . . .
C38 C43 C42 116.0(6) yes . . .
N4 C44 C45 120.0(5) yes . . .
N4 C44 C49 123.8(6) yes . . .
C45 C44 C49 116.1(5) yes . . .
C44 C45 C46 120.9(6) yes . . .
C45 C46 C47 121.0(7) yes . . .
N6 C47 C46 120.7(6) yes . . .
N6 C47 C48 121.3(6) yes . . .
C46 C47 C48 118.0(6) yes . . .
C47 C48 C49 120.4(6) yes . . .
S2 C49 C44 121.7(5) yes . . .
S2 C49 C48 114.7(5) yes . . .
C44 C49 C48 123.3(6) yes . . .
N5 C51 C52 120.1(7) yes . . .
N5 C51 C56 119.2(6) yes . . .
C52 C51 C56 120.6(7) yes . . .
C51 C52 C53 120.6(8) yes . . .
C52 C53 C54 117.5(8) yes . . .
C53 C54 C55 121.5(10) yes . . .
C54 C55 C56 120.1(10) yes . . .
C51 C56 C55 119.8(8) yes . . .
N5 C57 C58 120.9(5) yes . . .
N5 C57 C62 119.6(6) yes . . .
C58 C57 C62 119.5(6) yes . . .
C57 C58 C59 121.4(6) yes . . .
C58 C59 C60 118.6(7) yes . . .
C59 C60 C61 121.6(7) yes . . .
C60 C61 C62 119.5(6) yes . . .
C57 C62 C61 119.3(7) yes . . .
N6 C63 C64 121.4(6) yes . . .
N6 C63 C68 117.6(6) yes . . .
C64 C63 C68 121.0(7) yes . . .
C63 C64 C65 119.4(6) yes . . .
C64 C65 C66 119.0(8) yes . . .
C65 C66 C67 120.6(8) yes . . .
C66 C67 C68 120.8(7) yes . . .
C63 C68 C67 119.0(7) yes . . .
N6 C69 C70 119.3(7) yes . . .
N6 C69 C74 120.1(5) yes . . .
C70 C69 C74 120.6(7) yes . . .
C69 C70 C71 119.5(7) yes . . .
C70 C71 C72 120.3(6) yes . . .
C71 C72 C73 120.6(7) yes . . .
C72 C73 C74 119.9(7) yes . . .
C69 C74 C73 119.1(6) yes . . .
S3 C75 C76 116.5(5) yes . . .
S3 C75 C80 122.2(5) yes . . .
C76 C75 C80 121.3(5) yes . . .
C75 C76 C77 122.8(6) yes . . .
N8 C77 C76 122.1(6) yes . . .
N8 C77 C78 121.3(6) yes . . .
C76 C77 C78 116.6(6) yes . . .
C77 C78 C79 121.1(6) yes . . .
C78 C79 C80 123.1(6) yes . . .
N7 C80 C75 123.4(5) yes . . .
N7 C80 C79 121.5(5) yes . . .
C75 C80 C79 115.1(5) yes . . .
N7 C81 C82 120.8(5) yes . . .
N7 C81 C86 121.8(5) yes . . .
C82 C81 C86 117.4(5) yes . . .
C81 C82 C83 121.9(6) yes . . .
C82 C83 C84 119.9(6) yes . . .
N9 C84 C83 120.4(6) yes . . .
N9 C84 C85 120.3(5) yes . . .
C83 C84 C85 119.3(5) yes . . .
C84 C85 C86 120.5(5) yes . . .
S3 C86 C81 123.9(4) yes . . .
S3 C86 C85 115.1(4) yes . . .
C81 C86 C85 121.0(6) yes . . .
N8 C88 C89 120.5(8) yes . . .
N8 C88 C93 119.2(7) yes . . .
C89 C88 C93 120.3(8) yes . . .
C88 C89 C90 119.6(10) yes . . .
C89 C90 C91 119.0(11) yes . . .
C90 C91 C92 120.9(12) yes . . .
C91 C92 C93 121.1(13) yes . . .
C88 C93 C92 118.9(9) yes . . .
N8 C94 C95 120.2(7) yes . . .
N8 C94 C99 120.9(7) yes . . .
C95 C94 C99 118.9(6) yes . . .
C94 C95 C96 120.2(9) yes . . .
C95 C96 C97 119.4(11) yes . . .
C96 C97 C98 120.6(8) yes . . .
C97 C98 C99 119.5(9) yes . . .
C94 C99 C98 121.3(9) yes . . .
N9 C100 C101 120.9(6) yes . . .
N9 C100 C105 118.4(6) yes . . .
C101 C100 C105 120.7(6) yes . . .
C100 C101 C102 119.3(7) yes . . .
C101 C102 C103 120.8(8) yes . . .
C102 C103 C104 120.0(7) yes . . .
C103 C104 C105 120.4(7) yes . . .
C100 C105 C104 118.8(7) yes . . .
N9 C106 C107 119.0(6) yes . . .
N9 C106 C111 119.7(5) yes . . .
C107 C106 C111 121.1(6) yes . . .
C106 C107 C108 120.0(7) yes . . .
C107 C108 C109 119.9(6) yes . . .
C108 C109 C110 120.6(7) yes . . .
C109 C110 C111 119.6(8) yes . . .
C106 C111 C110 118.7(6) yes . . .
S4 C112 C113 116.0(5) yes . . .
S4 C112 C117 123.5(5) yes . . .
C113 C112 C117 120.4(5) yes . . .
C112 C113 C114 122.2(6) yes . . .
N11 C114 C113 121.4(6) yes . . .
N11 C114 C115 120.9(6) yes . . .
C113 C114 C115 117.7(6) yes . . .
C114 C115 C116 119.7(6) yes . . .
C115 C116 C117 122.4(7) yes . . .
N10 C117 C112 122.0(5) yes . . .
N10 C117 C116 121.0(6) yes . . .
C112 C117 C116 117.0(6) yes . . .
N10 C118 C119 122.2(5) yes . . .
N10 C118 C123 121.4(6) yes . . .
C119 C118 C123 116.4(5) yes . . .
C118 C119 C120 122.4(6) yes . . .
C119 C120 C121 120.6(6) yes . . .
N12 C121 C120 121.4(6) yes . . .
N12 C121 C122 120.3(6) yes . . .
C120 C121 C122 118.2(6) yes . . .
C121 C122 C123 121.5(6) yes . . .
S4 C123 C118 123.6(5) yes . . .
S4 C123 C122 115.6(5) yes . . .
C118 C123 C122 120.7(6) yes . . .
N11 C125 C126 120.2(7) yes . . .
N11 C125 C130 118.4(7) yes . . .
C126 C125 C130 121.4(7) yes . . .
C125 C126 C127 119.1(9) yes . . .
C126 C127 C128 120.0(9) yes . . .
C127 C128 C129 121.6(9) yes . . .
C128 C129 C130 117.8(9) yes . . .
C125 C130 C129 120.1(8) yes . . .
N11 C131 C132 119.6(6) yes . . .
N11 C131 C136 120.2(5) yes . . .
C132 C131 C136 120.1(6) yes . . .
C131 C132 C133 119.3(7) yes . . .
C132 C133 C134 120.4(6) yes . . .
C133 C134 C135 120.0(7) yes . . .
C134 C135 C136 119.9(8) yes . . .
C131 C136 C135 120.3(6) yes . . .
N12 C137 C138 119.0(6) yes . . .
N12 C137 C142 120.4(7) yes . . .
C138 C137 C142 120.5(8) yes . . .
C137 C138 C139 118.1(9) yes . . .
C138 C139 C140 121.3(13) yes . . .
C139 C140 C141 119.6(14) yes . . .
C140 C141 C142 121.5(11) yes . . .
C137 C142 C141 119.0(10) yes . . .
N12 C143 C144 119.2(6) yes . . .
N12 C143 C148 120.1(5) yes . . .
C144 C143 C148 120.7(7) yes . . .
C143 C144 C145 119.6(7) yes . . .
C144 C145 C146 119.8(6) yes . . .
C145 C146 C147 119.8(7) yes . . .
C146 C147 C148 120.0(7) yes . . .
C143 C148 C147 120.1(6) yes . . .
Cl1 C149 Cl2 114.8(7) yes . . .
C1 C2 H1 119.449 no . . .
C3 C2 H1 119.397 no . . .
C3 C4 H2 120.156 no . . .
C5 C4 H2 120.229 no . . .
C4 C5 H3 118.280 no . . .
C6 C5 H3 119.036 no . . .
C7 C8 H4 119.582 no . . .
C9 C8 H4 119.750 no . . .
C8 C9 H5 118.181 no . . .
C10 C9 H5 118.534 no . . .
C10 C11 H6 119.094 no . . .
C12 C11 H6 119.524 no . . .
N1 C13 H7 109.954 no . . .
N1 C13 H8 109.029 no . . .
N1 C13 H9 109.529 no . . .
H7 C13 H8 109.438 no . . .
H7 C13 H9 109.442 no . . .
H8 C13 H9 109.435 no . . .
C14 C15 H10 119.553 no . . .
C16 C15 H10 119.534 no . . .
C15 C16 H11 120.199 no . . .
C17 C16 H11 120.349 no . . .
C16 C17 H12 119.800 no . . .
C18 C17 H12 119.732 no . . .
C17 C18 H13 120.274 no . . .
C19 C18 H13 120.170 no . . .
C14 C19 H14 120.141 no . . .
C18 C19 H14 120.281 no . . .
C20 C21 H15 119.258 no . . .
C22 C21 H15 119.034 no . . .
C21 C22 H16 121.528 no . . .
C23 C22 H16 121.661 no . . .
C22 C23 H17 118.377 no . . .
C24 C23 H17 118.977 no . . .
C23 C24 H18 120.203 no . . .
C25 C24 H18 120.475 no . . .
C20 C25 H19 120.998 no . . .
C24 C25 H19 120.820 no . . .
C26 C27 H20 119.316 no . . .
C28 C27 H20 119.641 no . . .
C27 C28 H21 120.334 no . . .
C29 C28 H21 120.759 no . . .
C28 C29 H22 119.380 no . . .
C30 C29 H22 120.258 no . . .
C29 C30 H23 119.142 no . . .
C31 C30 H23 119.865 no . . .
C26 C31 H24 120.868 no . . .
C30 C31 H24 120.589 no . . .
C32 C33 H25 119.865 no . . .
C34 C33 H25 119.829 no . . .
C33 C34 H26 120.266 no . . .
C35 C34 H26 120.018 no . . .
C34 C35 H27 119.625 no . . .
C36 C35 H27 119.326 no . . .
C35 C36 H28 120.139 no . . .
C37 C36 H28 120.213 no . . .
C32 C37 H29 120.304 no . . .
C36 C37 H29 119.775 no . . .
C38 C39 H30 119.698 no . . .
C40 C39 H30 119.319 no . . .
C40 C41 H31 118.988 no . . .
C42 C41 H31 119.122 no . . .
C41 C42 H32 118.905 no . . .
C43 C42 H32 119.026 no . . .
C44 C45 H33 119.617 no . . .
C46 C45 H33 119.444 no . . .
C45 C46 H34 119.747 no . . .
C47 C46 H34 119.243 no . . .
C47 C48 H35 119.786 no . . .
C49 C48 H35 119.798 no . . .
N4 C50 H36 109.120 no . . .
N4 C50 H37 109.549 no . . .
N4 C50 H38 109.840 no . . .
H36 C50 H37 109.431 no . . .
H36 C50 H38 109.439 no . . .
H37 C50 H38 109.446 no . . .
C51 C52 H39 119.684 no . . .
C53 C52 H39 119.708 no . . .
C52 C53 H40 121.022 no . . .
C54 C53 H40 121.518 no . . .
C53 C54 H41 119.042 no . . .
C55 C54 H41 119.504 no . . .
C54 C55 H42 119.928 no . . .
C56 C55 H42 119.956 no . . .
C51 C56 H43 120.054 no . . .
C55 C56 H43 120.154 no . . .
C57 C58 H44 119.197 no . . .
C59 C58 H44 119.356 no . . .
C58 C59 H45 120.946 no . . .
C60 C59 H45 120.495 no . . .
C59 C60 H46 119.501 no . . .
C61 C60 H46 118.856 no . . .
C60 C61 H47 120.585 no . . .
C62 C61 H47 119.891 no . . .
C57 C62 H48 120.527 no . . .
C61 C62 H48 120.195 no . . .
C63 C64 H49 120.448 no . . .
C65 C64 H49 120.159 no . . .
C64 C65 H50 120.503 no . . .
C66 C65 H50 120.456 no . . .
C65 C66 H51 119.515 no . . .
C67 C66 H51 119.836 no . . .
C66 C67 H52 119.809 no . . .
C68 C67 H52 119.359 no . . .
C63 C68 H53 120.448 no . . .
C67 C68 H53 120.579 no . . .
C69 C70 H54 119.987 no . . .
C71 C70 H54 120.536 no . . .
C70 C71 H55 119.917 no . . .
C72 C71 H55 119.738 no . . .
C71 C72 H56 120.041 no . . .
C73 C72 H56 119.382 no . . .
C72 C73 H57 120.154 no . . .
C74 C73 H57 119.919 no . . .
C69 C74 H58 120.378 no . . .
C73 C74 H58 120.556 no . . .
C75 C76 H59 118.481 no . . .
C77 C76 H59 118.711 no . . .
C77 C78 H60 119.411 no . . .
C79 C78 H60 119.505 no . . .
C78 C79 H61 118.467 no . . .
C80 C79 H61 118.468 no . . .
C81 C82 H62 119.221 no . . .
C83 C82 H62 118.911 no . . .
C82 C83 H63 119.988 no . . .
C84 C83 H63 120.137 no . . .
C84 C85 H64 119.957 no . . .
C86 C85 H64 119.554 no . . .
N7 C87 H65 109.017 no . . .
N7 C87 H66 109.631 no . . .
N7 C87 H67 109.852 no . . .
H65 C87 H66 109.450 no . . .
H65 C87 H67 109.435 no . . .
H66 C87 H67 109.441 no . . .
C88 C89 H68 119.895 no . . .
C90 C89 H68 120.465 no . . .
C89 C90 H69 120.423 no . . .
C91 C90 H69 120.550 no . . .
C90 C91 H70 119.672 no . . .
C92 C91 H70 119.457 no . . .
C91 C92 H71 119.774 no . . .
C93 C92 H71 119.124 no . . .
C88 C93 H72 120.138 no . . .
C92 C93 H72 120.915 no . . .
C94 C95 H73 119.824 no . . .
C96 C95 H73 120.016 no . . .
C95 C96 H74 120.417 no . . .
C97 C96 H74 120.186 no . . .
C96 C97 H75 119.785 no . . .
C98 C97 H75 119.619 no . . .
C97 C98 H76 119.984 no . . .
C99 C98 H76 120.471 no . . .
C94 C99 H77 119.453 no . . .
C98 C99 H77 119.277 no . . .
C100 C101 H78 120.303 no . . .
C102 C101 H78 120.365 no . . .
C101 C102 H79 119.114 no . . .
C103 C102 H79 120.090 no . . .
C102 C103 H80 119.662 no . . .
C104 C103 H80 120.348 no . . .
C103 C104 H81 119.700 no . . .
C105 C104 H81 119.912 no . . .
C100 C105 H82 120.715 no . . .
C104 C105 H82 120.503 no . . .
C106 C107 H83 120.100 no . . .
C108 C107 H83 119.912 no . . .
C107 C108 H84 119.823 no . . .
C109 C108 H84 120.268 no . . .
C108 C109 H85 119.631 no . . .
C110 C109 H85 119.779 no . . .
C109 C110 H86 120.317 no . . .
C111 C110 H86 120.058 no . . .
C106 C111 H87 120.590 no . . .
C110 C111 H87 120.661 no . . .
C112 C113 H88 118.796 no . . .
C114 C113 H88 119.012 no . . .
C114 C115 H89 120.378 no . . .
C116 C115 H89 119.914 no . . .
C115 C116 H90 118.891 no . . .
C117 C116 H90 118.748 no . . .
C118 C119 H91 118.740 no . . .
C120 C119 H91 118.878 no . . .
C119 C120 H92 119.144 no . . .
C121 C120 H92 120.208 no . . .
C121 C122 H93 119.266 no . . .
C123 C122 H93 119.207 no . . .
N10 C124 H94 109.505 no . . .
N10 C124 H95 109.533 no . . .
N10 C124 H96 109.468 no . . .
H94 C124 H95 109.442 no . . .
H94 C124 H96 109.445 no . . .
H95 C124 H96 109.433 no . . .
C125 C126 H97 120.174 no . . .
C127 C126 H97 120.744 no . . .
C126 C127 H98 119.899 no . . .
C128 C127 H98 120.078 no . . .
C127 C128 H99 118.880 no . . .
C129 C128 H99 119.519 no . . .
C128 C129 H100 120.627 no . . .
C130 C129 H100 121.574 no . . .
C125 C130 H101 119.919 no . . .
C129 C130 H101 119.987 no . . .
C131 C132 H102 120.141 no . . .
C133 C132 H102 120.608 no . . .
C132 C133 H103 119.798 no . . .
C134 C133 H103 119.773 no . . .
C133 C134 H104 120.064 no . . .
C135 C134 H104 119.909 no . . .
C134 C135 H105 119.786 no . . .
C136 C135 H105 120.356 no . . .
C131 C136 H106 120.037 no . . .
C135 C136 H106 119.641 no . . .
C137 C138 H107 121.521 no . . .
C139 C138 H107 120.410 no . . .
C138 C139 H108 119.751 no . . .
C140 C139 H108 118.915 no . . .
C139 C140 H109 120.458 no . . .
C141 C140 H109 119.957 no . . .
C140 C141 H110 119.589 no . . .
C142 C141 H110 118.936 no . . .
C137 C142 H111 120.557 no . . .
C141 C142 H111 120.424 no . . .
C143 C144 H112 120.403 no . . .
C145 C144 H112 120.038 no . . .
C144 C145 H113 120.324 no . . .
C146 C145 H113 119.876 no . . .
C145 C146 H114 120.220 no . . .
C147 C146 H114 119.968 no . . .
C146 C147 H115 119.899 no . . .
C148 C147 H115 120.123 no . . .
C143 C148 H116 120.139 no . . .
C147 C148 H116 119.767 no . . .
Cl1 C149 H117 111.319 no . . .
Cl1 C149 H118 111.382 no . . .
Cl2 C149 H117 104.669 no . . .
Cl2 C149 H118 105.164 no . . .
H117 C149 H118 109.070 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 7.6(5) no . . . .
C1 S1 C12 C11 -175.1(4) no . . . .
C12 S1 C1 C2 174.6(4) no . . . .
C12 S1 C1 C6 -7.7(5) no . . . .
C38 S2 C49 C44 13.0(5) no . . . .
C38 S2 C49 C48 -172.7(4) no . . . .
C49 S2 C38 C39 173.2(4) no . . . .
C49 S2 C38 C43 -12.7(5) no . . . .
C75 S3 C86 C81 9.2(5) no . . . .
C75 S3 C86 C85 -173.4(4) no . . . .
C86 S3 C75 C76 171.5(4) no . . . .
C86 S3 C75 C80 -8.1(5) no . . . .
C112 S4 C123 C118 -6.0(5) no . . . .
C112 S4 C123 C122 178.5(4) no . . . .
C123 S4 C112 C113 -177.1(4) no . . . .
C123 S4 C112 C117 5.0(5) no . . . .
C6 N1 C7 C8 169.3(5) no . . . .
C6 N1 C7 C12 -11.5(8) no . . . .
C7 N1 C6 C1 11.5(8) no . . . .
C7 N1 C6 C5 -166.7(5) no . . . .
C13 N1 C6 C1 -167.5(5) no . . . .
C13 N1 C6 C5 14.3(7) no . . . .
C13 N1 C7 C8 -11.7(8) no . . . .
C13 N1 C7 C12 167.4(5) no . . . .
C3 N2 C14 C15 59.5(8) no . . . .
C3 N2 C14 C19 -121.2(7) no . . . .
C14 N2 C3 C2 20.8(10) no . . . .
C14 N2 C3 C4 -158.0(6) no . . . .
C3 N2 C20 C21 92.7(8) no . . . .
C3 N2 C20 C25 -90.5(7) no . . . .
C20 N2 C3 C2 -159.0(6) no . . . .
C20 N2 C3 C4 22.2(10) no . . . .
C14 N2 C20 C21 -87.0(7) no . . . .
C14 N2 C20 C25 89.8(8) no . . . .
C20 N2 C14 C15 -120.7(7) no . . . .
C20 N2 C14 C19 58.6(8) no . . . .
C10 N3 C26 C27 -99.3(7) no . . . .
C10 N3 C26 C31 80.9(7) no . . . .
C26 N3 C10 C9 -176.2(5) no . . . .
C26 N3 C10 C11 0.5(9) no . . . .
C10 N3 C32 C33 63.0(8) no . . . .
C10 N3 C32 C37 -118.9(6) no . . . .
C32 N3 C10 C9 6.0(10) no . . . .
C32 N3 C10 C11 -177.3(5) no . . . .
C26 N3 C32 C33 -114.9(6) no . . . .
C26 N3 C32 C37 63.2(7) no . . . .
C32 N3 C26 C27 78.6(6) no . . . .
C32 N3 C26 C31 -101.2(7) no . . . .
C43 N4 C44 C45 166.0(5) no . . . .
C43 N4 C44 C49 -11.5(9) no . . . .
C44 N4 C43 C38 12.0(8) no . . . .
C44 N4 C43 C42 -169.1(5) no . . . .
C50 N4 C43 C38 -165.8(5) no . . . .
C50 N4 C43 C42 13.1(8) no . . . .
C50 N4 C44 C45 -16.2(8) no . . . .
C50 N4 C44 C49 166.3(5) no . . . .
C40 N5 C51 C52 71.2(7) no . . . .
C40 N5 C51 C56 -111.6(7) no . . . .
C51 N5 C40 C39 7.7(9) no . . . .
C51 N5 C40 C41 -169.9(5) no . . . .
C40 N5 C57 C58 74.0(9) no . . . .
C40 N5 C57 C62 -108.3(7) no . . . .
C57 N5 C40 C39 -177.3(5) no . . . .
C57 N5 C40 C41 5.1(9) no . . . .
C51 N5 C57 C58 -110.8(7) no . . . .
C51 N5 C57 C62 66.9(8) no . . . .
C57 N5 C51 C52 -104.1(7) no . . . .
C57 N5 C51 C56 73.1(7) no . . . .
C47 N6 C63 C64 95.7(6) no . . . .
C47 N6 C63 C68 -83.9(7) no . . . .
C63 N6 C47 C46 173.4(5) no . . . .
C63 N6 C47 C48 -5.1(9) no . . . .
C47 N6 C69 C70 -113.2(6) no . . . .
C47 N6 C69 C74 67.7(8) no . . . .
C69 N6 C47 C46 4.8(9) no . . . .
C69 N6 C47 C48 -173.7(5) no . . . .
C63 N6 C69 C70 78.4(7) no . . . .
C63 N6 C69 C74 -100.7(6) no . . . .
C69 N6 C63 C64 -95.1(7) no . . . .
C69 N6 C63 C68 85.3(6) no . . . .
C80 N7 C81 C82 167.5(5) no . . . .
C80 N7 C81 C86 -12.7(8) no . . . .
C81 N7 C80 C75 13.8(8) no . . . .
C81 N7 C80 C79 -166.5(5) no . . . .
C87 N7 C80 C75 -169.3(5) no . . . .
C87 N7 C80 C79 10.3(8) no . . . .
C87 N7 C81 C82 -9.4(8) no . . . .
C87 N7 C81 C86 170.5(5) no . . . .
C77 N8 C88 C89 89.0(7) no . . . .
C77 N8 C88 C93 -90.7(8) no . . . .
C88 N8 C77 C76 -0.2(9) no . . . .
C88 N8 C77 C78 176.9(6) no . . . .
C77 N8 C94 C95 118.5(7) no . . . .
C77 N8 C94 C99 -60.4(8) no . . . .
C94 N8 C77 C76 178.1(6) no . . . .
C94 N8 C77 C78 -4.7(10) no . . . .
C88 N8 C94 C95 -63.2(8) no . . . .
C88 N8 C94 C99 118.0(7) no . . . .
C94 N8 C88 C89 -89.5(9) no . . . .
C94 N8 C88 C93 90.8(7) no . . . .
C84 N9 C100 C101 81.6(6) no . . . .
C84 N9 C100 C105 -97.5(7) no . . . .
C100 N9 C84 C83 -177.7(5) no . . . .
C100 N9 C84 C85 1.8(8) no . . . .
C84 N9 C106 C107 -121.8(6) no . . . .
C84 N9 C106 C111 63.3(8) no . . . .
C106 N9 C84 C83 4.7(9) no . . . .
C106 N9 C84 C85 -175.8(5) no . . . .
C100 N9 C106 C107 60.5(7) no . . . .
C100 N9 C106 C111 -114.3(6) no . . . .
C106 N9 C100 C101 -100.6(6) no . . . .
C106 N9 C100 C105 80.2(6) no . . . .
C117 N10 C118 C119 -174.4(5) no . . . .
C117 N10 C118 C123 7.3(9) no . . . .
C118 N10 C117 C112 -8.3(9) no . . . .
C118 N10 C117 C116 171.6(5) no . . . .
C124 N10 C117 C112 170.5(5) no . . . .
C124 N10 C117 C116 -9.5(8) no . . . .
C124 N10 C118 C119 6.8(8) no . . . .
C124 N10 C118 C123 -171.5(5) no . . . .
C114 N11 C125 C126 -67.7(7) no . . . .
C114 N11 C125 C130 114.3(7) no . . . .
C125 N11 C114 C113 -11.5(9) no . . . .
C125 N11 C114 C115 168.9(5) no . . . .
C114 N11 C131 C132 112.7(7) no . . . .
C114 N11 C131 C136 -69.2(9) no . . . .
C131 N11 C114 C113 171.6(5) no . . . .
C131 N11 C114 C115 -8.0(9) no . . . .
C125 N11 C131 C132 -64.4(8) no . . . .
C125 N11 C131 C136 113.7(7) no . . . .
C131 N11 C125 C126 109.4(7) no . . . .
C131 N11 C125 C130 -68.6(7) no . . . .
C121 N12 C137 C138 -84.2(6) no . . . .
C121 N12 C137 C142 93.0(7) no . . . .
C137 N12 C121 C120 177.0(5) no . . . .
C137 N12 C121 C122 -0.9(8) no . . . .
C121 N12 C143 C144 113.9(6) no . . . .
C121 N12 C143 C148 -68.4(7) no . . . .
C143 N12 C121 C120 -5.1(8) no . . . .
C143 N12 C121 C122 177.0(5) no . . . .
C137 N12 C143 C144 -68.1(7) no . . . .
C137 N12 C143 C148 109.6(6) no . . . .
C143 N12 C137 C138 97.8(7) no . . . .
C143 N12 C137 C142 -85.0(6) no . . . .
S1 C1 C2 C3 179.0(4) no . . . .
S1 C1 C6 N1 -0.5(8) no . . . .
S1 C1 C6 C5 177.8(4) no . . . .
C2 C1 C6 N1 177.1(5) no . . . .
C2 C1 C6 C5 -4.7(8) no . . . .
C6 C1 C2 C3 1.2(9) no . . . .
C1 C2 C3 N2 -175.8(5) no . . . .
C1 C2 C3 C4 3.1(9) no . . . .
N2 C3 C4 C5 175.2(6) no . . . .
C2 C3 C4 C5 -3.6(9) no . . . .
C3 C4 C5 C6 -0.0(9) no . . . .
C4 C5 C6 N1 -177.6(5) no . . . .
C4 C5 C6 C1 4.1(8) no . . . .
N1 C7 C8 C9 178.5(5) no . . . .
N1 C7 C12 S1 0.7(9) no . . . .
N1 C7 C12 C11 -176.5(5) no . . . .
C8 C7 C12 S1 179.9(5) no . . . .
C8 C7 C12 C11 2.7(8) no . . . .
C12 C7 C8 C9 -0.7(9) no . . . .
C7 C8 C9 C10 -3.0(10) no . . . .
C8 C9 C10 N3 -178.7(6) no . . . .
C8 C9 C10 C11 4.5(9) no . . . .
N3 C10 C11 C12 -179.3(5) no . . . .
C9 C10 C11 C12 -2.4(9) no . . . .
C10 C11 C12 S1 -178.5(5) no . . . .
C10 C11 C12 C7 -1.1(9) no . . . .
N2 C14 C15 C16 -174.6(5) no . . . .
N2 C14 C19 C18 176.5(5) no . . . .
C15 C14 C19 C18 -4.2(10) no . . . .
C19 C14 C15 C16 6.1(9) no . . . .
C14 C15 C16 C17 -4.7(10) no . . . .
C15 C16 C17 C18 1.4(10) no . . . .
C16 C17 C18 C19 0.5(11) no . . . .
C17 C18 C19 C14 0.9(10) no . . . .
N2 C20 C21 C22 174.6(5) no . . . .
N2 C20 C25 C24 -175.7(5) no . . . .
C21 C20 C25 C24 1.1(9) no . . . .
C25 C20 C21 C22 -2.1(10) no . . . .
C20 C21 C22 C23 1.8(10) no . . . .
C21 C22 C23 C24 -0.4(10) no . . . .
C22 C23 C24 C25 -0.6(10) no . . . .
C23 C24 C25 C20 0.3(10) no . . . .
N3 C26 C27 C28 177.9(5) no . . . .
N3 C26 C31 C30 -178.8(5) no . . . .
C27 C26 C31 C30 1.4(9) no . . . .
C31 C26 C27 C28 -2.3(9) no . . . .
C26 C27 C28 C29 1.9(9) no . . . .
C27 C28 C29 C30 -0.6(10) no . . . .
C28 C29 C30 C31 -0.3(10) no . . . .
C29 C30 C31 C26 -0.1(10) no . . . .
N3 C32 C33 C34 178.3(5) no . . . .
N3 C32 C37 C36 -178.1(5) no . . . .
C33 C32 C37 C36 0.1(9) no . . . .
C37 C32 C33 C34 0.2(9) no . . . .
C32 C33 C34 C35 -0.4(10) no . . . .
C33 C34 C35 C36 0.2(11) no . . . .
C34 C35 C36 C37 0.1(11) no . . . .
C35 C36 C37 C32 -0.3(10) no . . . .
S2 C38 C39 C40 173.5(4) no . . . .
S2 C38 C43 N4 2.1(8) no . . . .
S2 C38 C43 C42 -176.9(4) no . . . .
C39 C38 C43 N4 175.7(5) no . . . .
C39 C38 C43 C42 -3.2(8) no . . . .
C43 C38 C39 C40 -0.6(9) no . . . .
C38 C39 C40 N5 -174.1(5) no . . . .
C38 C39 C40 C41 3.7(9) no . . . .
N5 C40 C41 C42 174.9(5) no . . . .
C39 C40 C41 C42 -2.9(9) no . . . .
C40 C41 C42 C43 -1.1(10) no . . . .
C41 C42 C43 N4 -174.9(5) no . . . .
C41 C42 C43 C38 4.1(9) no . . . .
N4 C44 C45 C46 177.7(5) no . . . .
N4 C44 C49 S2 -3.0(9) no . . . .
N4 C44 C49 C48 -176.8(5) no . . . .
C45 C44 C49 S2 179.4(5) no . . . .
C45 C44 C49 C48 5.6(9) no . . . .
C49 C44 C45 C46 -4.6(9) no . . . .
C44 C45 C46 C47 0.8(10) no . . . .
C45 C46 C47 N6 -176.3(6) no . . . .
C45 C46 C47 C48 2.2(9) no . . . .
N6 C47 C48 C49 177.2(5) no . . . .
C46 C47 C48 C49 -1.4(9) no . . . .
C47 C48 C49 S2 -176.9(5) no . . . .
C47 C48 C49 C44 -2.7(9) no . . . .
N5 C51 C52 C53 177.6(5) no . . . .
N5 C51 C56 C55 -178.7(5) no . . . .
C52 C51 C56 C55 -1.6(9) no . . . .
C56 C51 C52 C53 0.5(10) no . . . .
C51 C52 C53 C54 1.2(10) no . . . .
C52 C53 C54 C55 -1.7(11) no . . . .
C53 C54 C55 C56 0.7(12) no . . . .
C54 C55 C56 C51 1.0(11) no . . . .
N5 C57 C58 C59 176.7(6) no . . . .
N5 C57 C62 C61 -177.7(6) no . . . .
C58 C57 C62 C61 0.0(11) no . . . .
C62 C57 C58 C59 -0.9(11) no . . . .
C57 C58 C59 C60 0.5(11) no . . . .
C58 C59 C60 C61 0.8(12) no . . . .
C59 C60 C61 C62 -1.7(13) no . . . .
C60 C61 C62 C57 1.3(12) no . . . .
N6 C63 C64 C65 -176.7(5) no . . . .
N6 C63 C68 C67 175.7(5) no . . . .
C64 C63 C68 C67 -3.9(10) no . . . .
C68 C63 C64 C65 2.9(10) no . . . .
C63 C64 C65 C66 -1.4(10) no . . . .
C64 C65 C66 C67 1.1(12) no . . . .
C65 C66 C67 C68 -2.2(12) no . . . .
C66 C67 C68 C63 3.5(11) no . . . .
N6 C69 C70 C71 -178.2(5) no . . . .
N6 C69 C74 C73 179.4(5) no . . . .
C70 C69 C74 C73 0.3(9) no . . . .
C74 C69 C70 C71 0.9(9) no . . . .
C69 C70 C71 C72 -0.8(9) no . . . .
C70 C71 C72 C73 -0.6(10) no . . . .
C71 C72 C73 C74 1.8(10) no . . . .
C72 C73 C74 C69 -1.7(10) no . . . .
S3 C75 C76 C77 179.9(4) no . . . .
S3 C75 C80 N7 -1.9(8) no . . . .
S3 C75 C80 C79 178.4(4) no . . . .
C76 C75 C80 N7 178.5(5) no . . . .
C76 C75 C80 C79 -1.2(8) no . . . .
C80 C75 C76 C77 -0.4(9) no . . . .
C75 C76 C77 N8 179.0(5) no . . . .
C75 C76 C77 C78 1.8(9) no . . . .
N8 C77 C78 C79 -178.7(5) no . . . .
C76 C77 C78 C79 -1.4(9) no . . . .
C77 C78 C79 C80 -0.2(9) no . . . .
C78 C79 C80 N7 -178.2(5) no . . . .
C78 C79 C80 C75 1.5(8) no . . . .
N7 C81 C82 C83 177.8(5) no . . . .
N7 C81 C86 S3 -0.2(9) no . . . .
N7 C81 C86 C85 -177.4(5) no . . . .
C82 C81 C86 S3 179.7(5) no . . . .
C82 C81 C86 C85 2.5(8) no . . . .
C86 C81 C82 C83 -2.1(9) no . . . .
C81 C82 C83 C84 -0.7(10) no . . . .
C82 C83 C84 N9 -177.4(5) no . . . .
C82 C83 C84 C85 3.1(9) no . . . .
N9 C84 C85 C86 177.8(5) no . . . .
C83 C84 C85 C86 -2.7(9) no . . . .
C84 C85 C86 S3 -177.5(5) no . . . .
C84 C85 C86 C81 -0.1(9) no . . . .
N8 C88 C89 C90 -177.3(6) no . . . .
N8 C88 C93 C92 180.0(6) no . . . .
C89 C88 C93 C92 0.3(12) no . . . .
C93 C88 C89 C90 2.4(12) no . . . .
C88 C89 C90 C91 -3.2(13) no . . . .
C89 C90 C91 C92 1.3(14) no . . . .
C90 C91 C92 C93 1.3(16) no . . . .
C91 C92 C93 C88 -2.1(15) no . . . .
N8 C94 C95 C96 177.7(5) no . . . .
N8 C94 C99 C98 178.9(6) no . . . .
C95 C94 C99 C98 0.1(10) no . . . .
C99 C94 C95 C96 -3.4(10) no . . . .
C94 C95 C96 C97 4.7(11) no . . . .
C95 C96 C97 C98 -2.7(12) no . . . .
C96 C97 C98 C99 -0.5(13) no . . . .
C97 C98 C99 C94 1.9(13) no . . . .
N9 C100 C101 C102 -179.7(5) no . . . .
N9 C100 C105 C104 178.2(4) no . . . .
C101 C100 C105 C104 -0.9(9) no . . . .
C105 C100 C101 C102 -0.6(9) no . . . .
C100 C101 C102 C103 1.5(10) no . . . .
C101 C102 C103 C104 -0.7(11) no . . . .
C102 C103 C104 C105 -0.9(11) no . . . .
C103 C104 C105 C100 1.7(10) no . . . .
N9 C106 C107 C108 -174.1(5) no . . . .
N9 C106 C111 C110 175.8(5) no . . . .
C107 C106 C111 C110 1.1(9) no . . . .
C111 C106 C107 C108 0.7(9) no . . . .
C106 C107 C108 C109 -1.8(9) no . . . .
C107 C108 C109 C110 1.2(10) no . . . .
C108 C109 C110 C111 0.5(11) no . . . .
C109 C110 C111 C106 -1.7(10) no . . . .
S4 C112 C113 C114 -174.8(4) no . . . .
S4 C112 C117 N10 1.2(8) no . . . .
S4 C112 C117 C116 -178.8(4) no . . . .
C113 C112 C117 N10 -176.6(5) no . . . .
C113 C112 C117 C116 3.4(8) no . . . .
C117 C112 C113 C114 3.1(9) no . . . .
C112 C113 C114 N11 172.2(5) no . . . .
C112 C113 C114 C115 -8.2(9) no . . . .
N11 C114 C115 C116 -173.7(6) no . . . .
C113 C114 C115 C116 6.7(9) no . . . .
C114 C115 C116 C117 -0.3(10) no . . . .
C115 C116 C117 N10 175.2(6) no . . . .
C115 C116 C117 C112 -4.8(10) no . . . .
N10 C118 C119 C120 -177.4(5) no . . . .
N10 C118 C123 S4 0.8(8) no . . . .
N10 C118 C123 C122 176.1(5) no . . . .
C119 C118 C123 S4 -177.7(5) no . . . .
C119 C118 C123 C122 -2.3(8) no . . . .
C123 C118 C119 C120 1.0(8) no . . . .
C118 C119 C120 C121 2.8(10) no . . . .
C119 C120 C121 N12 176.8(6) no . . . .
C119 C120 C121 C122 -5.2(9) no . . . .
N12 C121 C122 C123 -178.1(5) no . . . .
C120 C121 C122 C123 3.9(9) no . . . .
C121 C122 C123 S4 175.5(5) no . . . .
C121 C122 C123 C118 -0.2(9) no . . . .
N11 C125 C126 C127 -179.0(5) no . . . .
N11 C125 C130 C129 178.9(5) no . . . .
C126 C125 C130 C129 0.9(9) no . . . .
C130 C125 C126 C127 -1.1(10) no . . . .
C125 C126 C127 C128 1.5(11) no . . . .
C126 C127 C128 C129 -1.8(12) no . . . .
C127 C128 C129 C130 1.5(11) no . . . .
C128 C129 C130 C125 -1.1(10) no . . . .
N11 C131 C132 C133 178.9(6) no . . . .
N11 C131 C136 C135 179.3(6) no . . . .
C132 C131 C136 C135 -2.6(12) no . . . .
C136 C131 C132 C133 0.8(11) no . . . .
C131 C132 C133 C134 1.1(12) no . . . .
C132 C133 C134 C135 -1.3(13) no . . . .
C133 C134 C135 C136 -0.5(13) no . . . .
C134 C135 C136 C131 2.5(13) no . . . .
N12 C137 C138 C139 177.9(5) no . . . .
N12 C137 C142 C141 -177.7(6) no . . . .
C138 C137 C142 C141 -0.6(11) no . . . .
C142 C137 C138 C139 0.7(10) no . . . .
C137 C138 C139 C140 -0.2(12) no . . . .
C138 C139 C140 C141 -0.4(16) no . . . .
C139 C140 C141 C142 0.5(17) no . . . .
C140 C141 C142 C137 0.0(15) no . . . .
N12 C143 C144 C145 175.5(5) no . . . .
N12 C143 C148 C147 -177.4(5) no . . . .
C144 C143 C148 C147 0.2(10) no . . . .
C148 C143 C144 C145 -2.2(9) no . . . .
C143 C144 C145 C146 3.6(9) no . . . .
C144 C145 C146 C147 -3.1(10) no . . . .
C145 C146 C147 C148 1.2(10) no . . . .
C146 C147 C148 C143 0.3(10) 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 3.120(5) no . .
S2 N4 3.105(5) no . .
S3 N7 3.108(5) no . .
S4 N10 3.105(6) no . .
C1 C4 2.781(8) no . .
C1 C7 2.927(8) no . .
C2 C5 2.752(9) no . .
C2 C14 2.823(9) no . .
C2 C15 3.127(8) no . .
C3 C6 2.839(9) no . .
C3 C15 3.020(9) no . .
C3 C19 3.476(10) no . .
C3 C21 3.321(11) no . .
C3 C25 3.311(9) no . .
C4 C20 2.943(9) no . .
C4 C25 3.421(10) no . .
C5 C13 2.830(10) no . .
C6 C12 2.933(8) no . .
C7 C10 2.843(8) no . .
C8 C11 2.763(8) no . .
C8 C13 2.822(8) no . .
C9 C12 2.737(9) no . .
C9 C32 2.902(8) no . .
C9 C33 3.224(10) no . .
C10 C27 3.334(10) no . .
C10 C31 3.187(10) no . .
C10 C33 3.132(10) no . .
C10 C37 3.475(8) no . .
C11 C26 2.782(9) no . .
C11 C27 3.539(9) no . .
C11 C31 3.270(9) no . .
C14 C17 2.753(10) no . .
C14 C21 3.266(11) no . .
C14 C25 3.294(10) no . .
C15 C18 2.724(14) no . .
C15 C20 3.524(10) no . .
C16 C19 2.748(15) no . .
C19 C20 3.066(9) no . .
C19 C21 3.358(10) no . .
C20 C23 2.729(10) no . .
C21 C24 2.738(10) no . .
C22 C25 2.798(13) no . .
C26 C29 2.763(10) no . .
C26 C33 3.475(10) no . .
C26 C37 3.025(9) no . .
C27 C30 2.745(11) no . .
C27 C32 3.175(9) no . .
C28 C31 2.786(10) no . .
C31 C32 3.346(11) no . .
C31 C37 3.467(10) no . .
C32 C35 2.771(10) no . .
C33 C36 2.766(9) no . .
C34 C37 2.772(11) no . .
C38 C41 2.744(9) no . .
C38 C44 2.921(9) no . .
C39 C42 2.759(9) no . .
C39 C51 2.846(9) no . .
C39 C52 3.250(10) no . .
C40 C43 2.850(9) no . .
C40 C52 3.158(10) no . .
C40 C56 3.453(11) no . .
C40 C58 3.176(10) no . .
C40 C62 3.422(8) no . .
C41 C57 2.868(10) no . .
C41 C58 3.307(11) no . .
C42 C50 2.824(11) no . .
C43 C49 2.938(8) no . .
C44 C47 2.831(8) no . .
C45 C48 2.771(9) no . .
C45 C50 2.819(9) no . .
C46 C49 2.743(10) no . .
C46 C69 2.861(9) no . .
C46 C74 3.204(11) no . .
C47 C64 3.291(9) no . .
C47 C68 3.179(10) no . .
C47 C70 3.448(9) no . .
C47 C74 3.138(11) no . .
C48 C63 2.765(9) no . .
C48 C64 3.417(8) no . .
C48 C68 3.309(10) no . .
C51 C54 2.723(12) no . .
C51 C58 3.446(9) no . .
C51 C62 3.087(9) no . .
C52 C55 2.735(14) no . .
C52 C57 3.374(10) no . .
C52 C62 3.562(11) no . .
C53 C56 2.758(12) no . .
C56 C57 3.134(10) no . .
C57 C60 2.761(10) no . .
C58 C61 2.756(9) no . .
C59 C62 2.782(11) no . .
C63 C66 2.732(10) no . .
C63 C70 3.202(9) no . .
C63 C74 3.393(11) no . .
C64 C67 2.742(10) no . .
C64 C69 3.343(10) no . .
C64 C70 3.594(10) no . .
C65 C68 2.747(12) no . .
C68 C69 3.245(10) no . .
C69 C72 2.757(10) no . .
C70 C73 2.764(11) no . .
C71 C74 2.759(8) no . .
C75 C78 2.763(9) no . .
C75 C81 2.949(9) no . .
C76 C79 2.731(9) no . .
C76 C88 2.806(10) no . .
C76 C89 3.405(11) no . .
C76 C93 3.426(13) no . .
C77 C80 2.855(9) no . .
C77 C89 3.257(10) no . .
C77 C93 3.257(12) no . .
C77 C95 3.502(11) no . .
C77 C99 3.117(9) no . .
C78 C94 2.897(10) no . .
C78 C99 3.149(9) no . .
C79 C87 2.838(10) no . .
C80 C86 2.914(8) no . .
C81 C84 2.823(8) no . .
C82 C85 2.775(9) no . .
C82 C87 2.811(8) no . .
C83 C86 2.776(9) no . .
C83 C106 2.869(9) no . .
C83 C111 3.146(10) no . .
C84 C101 3.236(9) no . .
C84 C105 3.312(9) no . .
C84 C107 3.507(8) no . .
C84 C111 3.131(10) no . .
C85 C100 2.793(8) no . .
C85 C101 3.326(8) no . .
C85 C105 3.500(9) no . .
C88 C91 2.739(14) no . .
C88 C95 3.062(10) no . .
C88 C99 3.502(11) no . .
C89 C92 2.734(18) no . .
C89 C94 3.275(11) no . .
C90 C93 2.754(15) no . .
C93 C94 3.273(11) no . .
C93 C95 3.378(11) no . .
C94 C97 2.758(10) no . .
C95 C98 2.757(13) no . .
C96 C99 2.742(15) no . .
C100 C103 2.750(10) no . .
C100 C107 3.022(8) no . .
C100 C111 3.483(10) no . .
C101 C104 2.752(11) no . .
C101 C106 3.384(10) no . .
C101 C107 3.493(10) no . .
C102 C105 2.752(11) no . .
C105 C106 3.176(9) no . .
C106 C109 2.750(11) no . .
C107 C110 2.765(12) no . .
C108 C111 2.780(9) no . .
C112 C115 2.779(9) no . .
C112 C118 2.941(9) no . .
C113 C116 2.743(10) no . .
C113 C125 2.859(9) no . .
C113 C126 3.241(10) no . .
C114 C117 2.825(10) no . .
C114 C126 3.123(10) no . .
C114 C130 3.445(11) no . .
C114 C132 3.483(9) no . .
C114 C136 3.155(11) no . .
C115 C131 2.868(10) no . .
C115 C136 3.251(12) no . .
C116 C124 2.792(12) no . .
C117 C123 2.931(8) no . .
C118 C121 2.836(8) no . .
C119 C122 2.764(9) no . .
C119 C124 2.824(9) no . .
C120 C123 2.781(10) no . .
C120 C143 2.868(9) no . .
C120 C148 3.220(10) no . .
C121 C138 3.219(10) no . .
C121 C142 3.297(10) no . .
C121 C144 3.457(9) no . .
C121 C148 3.150(10) no . .
C122 C137 2.808(9) no . .
C122 C138 3.347(9) no . .
C122 C142 3.469(11) no . .
C125 C128 2.735(12) no . .
C125 C132 3.073(10) no . .
C125 C136 3.452(10) no . .
C126 C129 2.783(14) no . .
C126 C131 3.413(10) no . .
C127 C130 2.755(12) no . .
C130 C131 3.068(10) no . .
C131 C134 2.764(10) no . .
C132 C135 2.771(12) no . .
C133 C136 2.764(9) no . .
C137 C140 2.765(18) no . .
C137 C144 3.080(9) no . .
C137 C148 3.429(10) no . .
C138 C141 2.747(14) no . .
C138 C143 3.324(11) no . .
C138 C144 3.473(12) no . .
C139 C142 2.742(17) no . .
C142 C143 3.230(10) no . .
C143 C146 2.769(11) no . .
C144 C147 2.773(11) no . .
C145 C148 2.770(8) no . .
Cl1 C38 3.453(7) no . 1_455
Cl2 C92 3.507(15) no . .
Cl2 C114 3.579(8) no . 2_455
Cl2 C115 3.560(9) no . 2_455
Cl2 C116 3.573(8) no . 2_455
S1 C142 3.580(10) no . 2_454
S1 C143 3.487(6) no . 2_454
S1 C144 3.473(7) no . 2_454
S1 C145 3.516(7) no . 2_454
S1 C148 3.588(7) no . 2_454
S2 C27 3.567(8) no . .
S2 C32 3.587(7) no . .
S2 C33 3.600(7) no . .
S2 C37 3.590(7) no . .
S3 C69 3.423(7) no . .
S3 C70 3.476(7) no . .
S3 C71 3.551(7) no . .
S3 C72 3.594(7) no . .
S3 C73 3.573(8) no . .
S3 C74 3.471(7) no . .
S4 C105 3.591(8) no . 2_555
S4 C106 3.550(7) no . 2_555
S4 C107 3.531(7) no . 2_555
S4 C108 3.474(8) no . 2_555
S4 C109 3.470(8) no . 2_555
S4 C110 3.507(7) no . 2_555
S4 C111 3.536(7) no . 2_555
F1 C4 3.102(7) no . 2_565
F1 C25 3.230(11) no . 2_565
F1 C78 3.074(7) no . 2_564
F1 C79 3.446(7) no . 2_564
F1 C98 3.473(12) no . 2_564
F1 C99 3.130(11) no . 2_564
F2 N9 3.413(7) no . 1_655
F2 C24 3.281(10) no . 2_565
F2 C25 3.481(9) no . 2_565
F2 C84 3.419(8) no . 1_655
F2 C107 3.466(10) no . 1_655
F3 C4 3.391(8) no . 2_565
F3 C5 3.355(7) no . 2_565
F3 C54 3.278(12) no . .
F3 C55 3.361(11) no . .
F3 C85 3.377(8) no . 1_655
F3 C86 3.412(7) no . 1_655
F4 C31 3.223(10) no . .
F4 C55 3.374(11) no . .
F4 C101 3.209(9) no . 1_655
F4 C129 3.349(10) no . 2_554
F5 N3 3.423(8) no . .
F5 C9 3.368(9) no . .
F5 C10 3.273(9) no . .
F5 C37 3.579(10) no . .
F5 C97 3.565(12) no . 2_564
F5 C98 3.153(12) no . 2_564
F6 C7 3.556(8) no . .
F6 C11 3.441(9) no . .
F6 C12 3.268(8) no . .
F6 C78 3.439(8) no . 2_564
F6 C79 3.244(7) no . 2_564
F6 C128 3.370(12) no . 2_554
F6 C129 3.394(11) no . 2_554
F7 C21 3.436(14) no . 1_556
F7 C22 3.521(15) no . 1_556
F7 C35 3.303(15) no . .
F7 C36 3.461(18) no . .
F8 C13 3.32(3) no . 2_565
F9 C93 3.436(16) no . 1_655
F9 C108 3.417(11) no . 1_656
F9 C109 3.553(11) no . 1_656
F10 C95 3.555(16) no . 1_655
F11 C87 3.35(2) no . 2_565
F12 C66 3.583(15) no . 2_565
F12 C140 3.51(2) no . 1_565
F13 C42 3.232(8) no . 2_454
F13 C50 3.433(9) no . 2_454
F13 C104 3.358(11) no . .
F13 C105 3.478(10) no . .
F13 C122 3.543(9) no . 2_454
F13 C123 3.393(8) no . 2_454
F14 N6 3.492(9) no . .
F14 C46 3.379(9) no . .
F14 C47 3.349(9) no . .
F14 C70 3.471(11) no . .
F15 C64 3.184(10) no . .
F15 C138 3.255(12) no . 2_454
F16 C41 3.312(9) no . 2_454
F16 C42 3.294(8) no . 2_454
F16 C115 3.301(9) no . .
F16 C116 3.358(9) no . .
F16 C149 3.197(13) no . 2_554
F17 C28 3.347(10) no . .
F17 C48 3.449(8) no . .
F17 C49 3.389(7) no . .
F17 C116 3.255(9) no . .
F18 N12 3.535(9) no . 2_454
F18 C120 3.577(9) no . 2_454
F18 C121 3.358(9) no . 2_454
F19 C73 3.578(11) no . .
F19 C135 3.350(9) no . .
F19 C136 3.234(11) no . .
F20 C16 3.233(10) no . 1_556
F20 C17 3.384(12) no . 1_556
F20 C73 3.540(9) no . .
F20 C74 3.397(10) no . .
F21 C29 3.487(9) no . 2_455
F21 C61 3.432(8) no . 1_455
F21 C119 3.284(9) no . 2_455
F22 C58 3.235(9) no . 2_455
F22 C59 3.309(8) no . 2_455
F22 C120 3.387(10) no . 2_455
F22 C147 3.516(9) no . 2_455
F22 C148 3.463(10) no . 2_455
F23 C30 3.476(11) no . 2_455
F23 C102 3.330(11) no . 2_555
F23 C103 3.396(12) no . 2_555
F24 C45 3.368(9) no . .
F24 C133 3.529(8) no . 2_555
N1 C78 3.578(7) no . 2_564
N1 C79 3.339(8) no . 2_564
N1 C141 3.587(12) no . 2_454
N3 F5 3.423(8) no . .
N6 F14 3.492(9) no . .
N7 C5 3.309(8) no . 2_465
N7 C66 3.486(11) no . .
N7 C67 3.440(9) no . .
N9 F2 3.413(7) no . 1_455
N12 F18 3.535(9) no . 2_555
C4 F1 3.102(7) no . 2_464
C4 F3 3.391(8) no . 2_464
C4 C81 3.551(8) no . 2_564
C4 C82 3.380(9) no . 2_564
C5 F3 3.355(7) no . 2_464
C5 N7 3.309(8) no . 2_564
C5 C80 3.530(8) no . 2_564
C5 C81 3.572(9) no . 2_564
C7 F6 3.556(8) no . .
C7 C140 3.510(15) no . 2_454
C7 C141 3.475(11) no . 2_454
C8 C78 3.435(10) no . 2_564
C8 C140 3.570(13) no . 2_454
C9 F5 3.368(9) no . .
C10 F5 3.273(9) no . .
C11 F6 3.441(9) no . .
C12 F6 3.268(8) no . .
C13 F8 3.32(3) no . 2_464
C13 C78 3.565(9) no . 2_564
C13 C79 3.586(10) no . 2_564
C16 F20 3.233(10) no . 1_554
C17 F20 3.384(12) no . 1_554
C21 F7 3.436(14) no . 1_554
C21 C82 3.542(9) no . 2_564
C22 F7 3.521(15) no . 1_554
C22 C35 3.464(11) no . 1_554
C22 C83 3.460(10) no . 2_564
C23 C83 3.600(9) no . 2_564
C24 F2 3.281(10) no . 2_464
C25 F1 3.230(11) no . 2_464
C25 F2 3.481(9) no . 2_464
C27 S2 3.567(8) no . .
C28 F17 3.347(10) no . .
C28 C124 3.561(10) no . .
C29 F21 3.487(9) no . 2_554
C30 F23 3.476(11) no . 2_554
C31 F4 3.223(10) no . .
C32 S2 3.587(7) no . .
C33 S2 3.600(7) no . .
C35 F7 3.303(15) no . .
C35 C22 3.464(11) no . 1_556
C36 F7 3.461(18) no . .
C37 S2 3.590(7) no . .
C37 F5 3.579(10) no . .
C38 Cl1 3.453(7) no . 1_655
C41 F16 3.312(9) no . 2_555
C41 C119 3.494(9) no . .
C42 F13 3.232(8) no . 2_555
C42 F16 3.294(8) no . 2_555
C42 C118 3.580(8) no . .
C42 C119 3.559(9) no . .
C45 F24 3.368(9) no . .
C45 C115 3.515(9) no . .
C45 C116 3.544(10) no . .
C46 F14 3.379(9) no . .
C47 F14 3.349(9) no . .
C48 F17 3.449(8) no . .
C49 F17 3.389(7) no . .
C50 F13 3.433(9) no . 2_555
C50 C104 3.451(11) no . 2_555
C54 F3 3.278(12) no . .
C55 F3 3.361(11) no . .
C55 F4 3.374(11) no . .
C56 C72 3.550(10) no . 1_655
C58 F22 3.235(9) no . 2_554
C59 F22 3.309(8) no . 2_554
C61 F21 3.432(8) no . 1_655
C64 F15 3.184(10) no . .
C64 C85 3.580(9) no . .
C65 C81 3.555(11) no . .
C65 C82 3.520(10) no . .
C66 F12 3.583(15) no . 2_464
C66 N7 3.486(11) no . .
C66 C81 3.360(10) no . .
C66 C82 3.554(9) no . .
C67 N7 3.440(9) no . .
C69 S3 3.423(7) no . .
C70 S3 3.476(7) no . .
C70 F14 3.471(11) no . .
C70 C85 3.503(8) no . .
C71 S3 3.551(7) no . .
C71 C135 3.590(10) no . .
C72 S3 3.594(7) no . .
C72 C56 3.550(10) no . 1_455
C73 S3 3.573(8) no . .
C73 F19 3.578(11) no . .
C73 F20 3.540(9) no . .
C74 S3 3.471(7) no . .
C74 F20 3.397(10) no . .
C78 F1 3.074(7) no . 2_465
C78 F6 3.439(8) no . 2_465
C78 N1 3.578(7) no . 2_465
C78 C8 3.435(10) no . 2_465
C78 C13 3.565(9) no . 2_465
C79 F1 3.446(7) no . 2_465
C79 F6 3.244(7) no . 2_465
C79 N1 3.339(8) no . 2_465
C79 C13 3.586(10) no . 2_465
C80 C5 3.530(8) no . 2_465
C81 C4 3.551(8) no . 2_465
C81 C5 3.572(9) no . 2_465
C81 C65 3.555(11) no . .
C81 C66 3.360(10) no . .
C82 C4 3.380(9) no . 2_465
C82 C21 3.542(9) no . 2_465
C82 C65 3.520(10) no . .
C82 C66 3.554(9) no . .
C83 C22 3.460(10) no . 2_465
C83 C23 3.600(9) no . 2_465
C84 F2 3.419(8) no . 1_455
C85 F3 3.377(8) no . 1_455
C85 C64 3.580(9) no . .
C85 C70 3.503(8) no . .
C86 F3 3.412(7) no . 1_455
C87 F11 3.35(2) no . 2_464
C91 C123 3.577(11) no . 2_455
C92 Cl2 3.507(15) no . .
C93 F9 3.436(16) no . 1_455
C95 F10 3.555(16) no . 1_455
C97 F5 3.565(12) no . 2_465
C98 F1 3.473(12) no . 2_465
C98 F5 3.153(12) no . 2_465
C99 F1 3.130(11) no . 2_465
C101 F4 3.209(9) no . 1_455
C102 F23 3.330(11) no . 2_454
C103 F23 3.396(12) no . 2_454
C104 F13 3.358(11) no . .
C104 C50 3.451(11) no . 2_454
C105 S4 3.591(8) no . 2_454
C105 F13 3.478(10) no . .
C106 S4 3.550(7) no . 2_454
C107 S4 3.531(7) no . 2_454
C107 F2 3.466(10) no . 1_455
C108 S4 3.474(8) no . 2_454
C108 F9 3.417(11) no . 1_454
C109 S4 3.470(8) no . 2_454
C109 F9 3.553(11) no . 1_454
C110 S4 3.507(7) no . 2_454
C111 S4 3.536(7) no . 2_454
C114 Cl2 3.579(8) no . 2_554
C115 Cl2 3.560(9) no . 2_554
C115 F16 3.301(9) no . .
C115 C45 3.515(9) no . .
C115 C149 3.583(13) no . 2_554
C116 Cl2 3.573(8) no . 2_554
C116 F16 3.358(9) no . .
C116 F17 3.255(9) no . .
C116 C45 3.544(10) no . .
C118 C42 3.580(8) no . .
C119 F21 3.284(9) no . 2_554
C119 C41 3.494(9) no . .
C119 C42 3.559(9) no . .
C120 F18 3.577(9) no . 2_555
C120 F22 3.387(10) no . 2_554
C121 F18 3.358(9) no . 2_555
C122 F13 3.543(9) no . 2_555
C123 F13 3.393(8) no . 2_555
C123 C91 3.577(11) no . 2_554
C124 C28 3.561(10) no . .
C128 F6 3.370(12) no . 2_455
C129 F4 3.349(10) no . 2_455
C129 F6 3.394(11) no . 2_455
C130 C146 3.475(10) no . 1_455
C132 C146 3.531(12) no . 1_455
C133 F24 3.529(8) no . 2_454
C133 C146 3.582(12) no . 1_455
C135 F19 3.350(9) no . .
C135 C71 3.590(10) no . .
C136 F19 3.234(11) no . .
C138 F15 3.255(12) no . 2_555
C140 F12 3.51(2) no . 1_545
C140 C7 3.510(15) no . 2_555
C140 C8 3.570(13) no . 2_555
C141 N1 3.587(12) no . 2_555
C141 C7 3.475(11) no . 2_555
C142 S1 3.580(10) no . 2_555
C143 S1 3.487(6) no . 2_555
C144 S1 3.473(7) no . 2_555
C145 S1 3.516(7) no . 2_555
C146 C130 3.475(10) no . 1_655
C146 C132 3.531(12) no . 1_655
C146 C133 3.582(12) no . 1_655
C147 F22 3.516(9) no . 2_554
C148 S1 3.588(7) no . 2_555
C148 F22 3.463(10) no . 2_554
C149 F16 3.197(13) no . 2_455
C149 C115 3.583(13) no . 2_455
S1 H1 2.6412 no . .
S1 H6 2.6685 no . .
S2 H30 2.7067 no . .
S2 H35 2.6777 no . .
S3 H59 2.6762 no . .
S3 H64 2.6973 no . .
S4 H88 2.6629 no . .
S4 H93 2.6689 no . .
N1 H3 2.6065 no . .
N1 H4 2.6040 no . .
N2 H1 2.5827 no . .
N2 H2 2.6357 no . .
N2 H10 2.5634 no . .
N2 H14 2.5885 no . .
N2 H15 2.5619 no . .
N2 H19 2.5959 no . .
N3 H5 2.6062 no . .
N3 H6 2.5697 no . .
N3 H20 2.5950 no . .
N3 H24 2.6043 no . .
N3 H25 2.6284 no . .
N3 H29 2.5767 no . .
N4 H32 2.5953 no . .
N4 H33 2.6085 no . .
N5 H30 2.5731 no . .
N5 H31 2.6021 no . .
N5 H39 2.5921 no . .
N5 H43 2.6048 no . .
N5 H44 2.5778 no . .
N5 H48 2.5990 no . .
N6 H34 2.5881 no . .
N6 H35 2.5881 no . .
N6 H49 2.6125 no . .
N6 H53 2.5797 no . .
N6 H54 2.5735 no . .
N6 H58 2.5943 no . .
N7 H61 2.6131 no . .
N7 H62 2.5991 no . .
N8 H59 2.5936 no . .
N8 H60 2.6112 no . .
N8 H68 2.5993 no . .
N8 H72 2.5827 no . .
N8 H73 2.5796 no . .
N8 H77 2.5968 no . .
N9 H63 2.6077 no . .
N9 H64 2.5541 no . .
N9 H78 2.6236 no . .
N9 H82 2.5699 no . .
N9 H83 2.5733 no . .
N9 H87 2.6245 no . .
N10 H90 2.5868 no . .
N10 H91 2.6193 no . .
N11 H88 2.5874 no . .
N11 H89 2.6183 no . .
N11 H97 2.5854 no . .
N11 H101 2.5574 no . .
N11 H102 2.6167 no . .
N11 H106 2.5973 no . .
N12 H92 2.6180 no . .
N12 H93 2.5677 no . .
N12 H107 2.5930 no . .
N12 H111 2.5950 no . .
N12 H112 2.5867 no . .
N12 H116 2.6091 no . .
C1 H3 3.2232 no . .
C2 H2 3.2556 no . .
C2 H10 3.0798 no . .
C3 H3 3.2451 no . .
C3 H10 2.8927 no . .
C3 H15 3.3060 no . .
C3 H19 3.3162 no . .
C4 H1 3.2508 no . .
C4 H19 3.3733 no . .
C5 H7 3.4155 no . .
C5 H8 2.3281 no . .
C5 H9 3.5239 no . .
C6 H1 3.2549 no . .
C6 H2 3.2793 no . .
C6 H7 3.0802 no . .
C6 H8 2.4549 no . .
C6 H9 3.0627 no . .
C7 H5 3.2278 no . .
C7 H6 3.2593 no . .
C7 H7 2.6926 no . .
C7 H8 3.2463 no . .
C7 H9 2.6899 no . .
C8 H7 2.6932 no . .
C8 H9 2.8332 no . .
C9 H6 3.2221 no . .
C9 H25 3.0669 no . .
C10 H4 3.2560 no . .
C10 H20 3.4087 no . .
C10 H24 3.1892 no . .
C10 H25 3.0295 no . .
C11 H5 3.2204 no . .
C11 H24 3.3327 no . .
C12 H4 3.2386 no . .
C13 H3 2.4929 no . .
C13 H4 2.4817 no . .
C14 H1 2.5142 no . .
C14 H11 3.2294 no . .
C14 H13 3.2220 no . .
C14 H15 3.2884 no . .
C14 H19 3.3453 no . .
C15 H1 2.7850 no . .
C15 H12 3.2051 no . .
C15 H14 3.1872 no . .
C16 H1 3.5543 no . .
C16 H13 3.1961 no . .
C17 H10 3.2006 no . .
C17 H14 3.2386 no . .
C18 H11 3.1951 no . .
C19 H1 3.1894 no . .
C19 H10 3.1769 no . .
C19 H12 3.2462 no . .
C19 H15 3.1819 no . .
C20 H2 2.6565 no . .
C20 H14 2.9088 no . .
C20 H16 3.2432 no . .
C20 H18 3.2293 no . .
C21 H2 3.4388 no . .
C21 H14 2.8199 no . .
C21 H17 3.1991 no . .
C21 H19 3.2091 no . .
C22 H18 3.2305 no . .
C23 H15 3.1972 no . .
C23 H19 3.2432 no . .
C24 H16 3.2400 no . .
C25 H2 2.8815 no . .
C25 H15 3.2008 no . .
C25 H17 3.2383 no . .
C26 H6 2.4377 no . .
C26 H21 3.2409 no . .
C26 H23 3.2333 no . .
C26 H29 2.9107 no . .
C27 H6 3.0650 no . .
C27 H22 3.2217 no . .
C27 H24 3.2392 no . .
C28 H23 3.2236 no . .
C29 H20 3.2260 no . .
C29 H24 3.2409 no . .
C30 H6 3.5709 no . .
C30 H21 3.2279 no . .
C31 H6 2.7689 no . .
C31 H20 3.2287 no . .
C31 H22 3.2456 no . .
C31 H29 2.9692 no . .
C32 H5 2.5965 no . .
C32 H20 3.1274 no . .
C32 H24 3.4390 no . .
C32 H26 3.2515 no . .
C32 H28 3.2523 no . .
C33 H5 2.7338 no . .
C33 H20 3.4360 no . .
C33 H27 3.2270 no . .
C33 H29 3.2374 no . .
C34 H28 3.2207 no . .
C35 H25 3.2221 no . .
C35 H29 3.2367 no . .
C36 H26 3.2235 no . .
C37 H5 3.4762 no . .
C37 H24 3.3617 no . .
C37 H25 3.2365 no . .
C37 H27 3.2355 no . .
C38 H32 3.2246 no . .
C39 H31 3.2221 no . .
C39 H39 3.1676 no . .
C40 H32 3.2520 no . .
C40 H39 3.0576 no . .
C40 H43 3.5523 no . .
C40 H44 3.0993 no . .
C40 H48 3.5235 no . .
C41 H30 3.2293 no . .
C41 H44 3.2444 no . .
C42 H36 2.8436 no . .
C42 H38 2.6850 no . .
C43 H30 3.2784 no . .
C43 H31 3.2479 no . .
C43 H36 2.6885 no . .
C43 H37 3.2442 no . .
C43 H38 2.6924 no . .
C44 H34 3.2694 no . .
C44 H35 3.2517 no . .
C44 H36 3.0599 no . .
C44 H37 2.4767 no . .
C44 H38 3.0944 no . .
C45 H36 3.5114 no . .
C45 H37 2.3222 no . .
C45 H38 3.4075 no . .
C46 H35 3.2456 no . .
C46 H58 3.1049 no . .
C47 H33 3.2575 no . .
C47 H49 3.3852 no . .
C47 H53 3.1900 no . .
C47 H54 3.5553 no . .
C47 H58 3.0495 no . .
C48 H34 3.2392 no . .
C48 H53 3.4403 no . .
C49 H33 3.2318 no . .
C50 H32 2.4882 no . .
C50 H33 2.4822 no . .
C51 H30 2.5103 no . .
C51 H40 3.2254 no . .
C51 H42 3.2065 no . .
C51 H44 3.5949 no . .
C51 H48 3.0066 no . .
C52 H30 2.8123 no . .
C52 H41 3.2187 no . .
C52 H43 3.1999 no . .
C52 H48 3.1142 no . .
C53 H42 3.2235 no . .
C54 H39 3.2205 no . .
C54 H43 3.1923 no . .
C55 H40 3.2290 no . .
C56 H30 3.2261 no . .
C56 H39 3.2013 no . .
C56 H41 3.1894 no . .
C57 H31 2.5494 no . .
C57 H39 3.4831 no . .
C57 H43 3.0789 no . .
C57 H45 3.2456 no . .
C57 H47 3.2551 no . .
C58 H31 2.8080 no . .
C58 H43 3.3030 no . .
C58 H46 3.2178 no . .
C58 H48 3.2290 no . .
C59 H47 3.2312 no . .
C60 H44 3.2143 no . .
C60 H48 3.2350 no . .
C61 H45 3.2302 no . .
C62 H31 3.3027 no . .
C62 H39 3.4967 no . .
C62 H44 3.2248 no . .
C62 H46 3.2320 no . .
C63 H35 2.4241 no . .
C63 H50 3.2127 no . .
C63 H52 3.2130 no . .
C63 H54 3.1698 no . .
C63 H58 3.4851 no . .
C64 H35 2.8923 no . .
C64 H51 3.2367 no . .
C64 H53 3.2088 no . .
C64 H54 3.2175 no . .
C65 H52 3.1992 no . .
C66 H49 3.2357 no . .
C66 H53 3.1991 no . .
C67 H35 3.5748 no . .
C67 H50 3.1984 no . .
C68 H35 2.8742 no . .
C68 H49 3.2148 no . .
C68 H51 3.1993 no . .
C68 H58 3.5108 no . .
C69 H34 2.5396 no . .
C69 H49 3.3891 no . .
C69 H53 3.2079 no . .
C69 H55 3.2254 no . .
C69 H57 3.2422 no . .
C70 H34 3.3175 no . .
C70 H49 3.3507 no . .
C70 H56 3.2333 no . .
C70 H58 3.2311 no . .
C71 H57 3.2105 no . .
C72 H54 3.2349 no . .
C72 H58 3.2342 no . .
C73 H55 3.2053 no . .
C74 H34 2.7363 no . .
C74 H53 3.3054 no . .
C74 H54 3.2286 no . .
C74 H56 3.2352 no . .
C75 H61 3.2370 no . .
C76 H60 3.2248 no . .
C76 H68 3.5337 no . .
C76 H72 3.5539 no . .
C77 H61 3.2357 no . .
C77 H68 3.2941 no . .
C77 H72 3.2876 no . .
C77 H77 2.9968 no . .
C78 H59 3.2238 no . .
C78 H77 2.9848 no . .
C79 H65 2.8347 no . .
C79 H67 2.7090 no . .
C80 H59 3.2544 no . .
C80 H60 3.2680 no . .
C80 H65 2.6811 no . .
C80 H66 3.2435 no . .
C80 H67 2.6865 no . .
C81 H63 3.2619 no . .
C81 H64 3.2785 no . .
C81 H65 3.0808 no . .
C81 H66 2.4696 no . .
C81 H67 3.0616 no . .
C82 H65 3.5175 no . .
C82 H66 2.3183 no . .
C82 H67 3.3844 no . .
C83 H64 3.2500 no . .
C83 H87 2.9660 no . .
C84 H62 3.2552 no . .
C84 H78 3.2306 no . .
C84 H82 3.3761 no . .
C84 H87 3.0044 no . .
C85 H63 3.2439 no . .
C85 H78 3.3752 no . .
C86 H62 3.2403 no . .
C87 H61 2.4916 no . .
C87 H62 2.4604 no . .
C88 H59 2.4586 no . .
C88 H69 3.2304 no . .
C88 H71 3.2104 no . .
C88 H73 2.9513 no . .
C89 H59 2.9034 no . .
C89 H70 3.2255 no . .
C89 H72 3.2177 no . .
C90 H71 3.1919 no . .
C91 H68 3.2264 no . .
C91 H72 3.2059 no . .
C92 H69 3.1916 no . .
C93 H59 2.9514 no . .
C93 H68 3.2167 no . .
C93 H70 3.2038 no . .
C93 H73 2.8793 no . .
C94 H60 2.5838 no . .
C94 H68 3.2927 no . .
C94 H72 3.2984 no . .
C94 H74 3.2345 no . .
C94 H76 3.2349 no . .
C95 H60 3.4649 no . .
C95 H72 3.1679 no . .
C95 H75 3.2289 no . .
C95 H77 3.2139 no . .
C96 H76 3.2228 no . .
C97 H73 3.2280 no . .
C97 H77 3.1976 no . .
C98 H60 3.5169 no . .
C98 H74 3.2224 no . .
C99 H60 2.6229 no . .
C99 H73 3.2174 no . .
C99 H75 3.1994 no . .
C100 H64 2.4507 no . .
C100 H79 3.2118 no . .
C100 H81 3.2280 no . .
C100 H83 2.9068 no . .
C101 H64 2.8188 no . .
C101 H80 3.2200 no . .
C101 H82 3.2335 no . .
C101 H83 2.9965 no . .
C102 H81 3.2015 no . .
C103 H78 3.2244 no . .
C103 H82 3.2322 no . .
C104 H79 3.2014 no . .
C105 H64 3.0402 no . .
C105 H78 3.2294 no . .
C105 H80 3.2383 no . .
C106 H63 2.5498 no . .
C106 H78 3.4843 no . .
C106 H82 3.1387 no . .
C106 H84 3.2220 no . .
C106 H86 3.2348 no . .
C107 H63 3.4465 no . .
C107 H78 3.4198 no . .
C107 H85 3.2186 no . .
C107 H87 3.2390 no . .
C108 H86 3.2343 no . .
C109 H83 3.2151 no . .
C109 H87 3.2562 no . .
C110 H84 3.2410 no . .
C111 H63 2.6554 no . .
C111 H82 3.4053 no . .
C111 H83 3.2405 no . .
C111 H85 3.2481 no . .
C112 H90 3.2375 no . .
C113 H89 3.2386 no . .
C113 H97 3.1730 no . .
C114 H90 3.2464 no . .
C114 H97 3.0288 no . .
C114 H101 3.5602 no . .
C114 H106 3.0652 no . .
C115 H88 3.2326 no . .
C115 H95 3.5864 no . .
C115 H106 3.1776 no . .
C116 H94 3.4690 no . .
C116 H95 2.2874 no . .
C116 H96 3.3993 no . .
C117 H88 3.2483 no . .
C117 H89 3.2625 no . .
C117 H94 3.0557 no . .
C117 H95 2.4526 no . .
C117 H96 3.0673 no . .
C118 H92 3.2592 no . .
C118 H93 3.2764 no . .
C118 H94 2.6721 no . .
C118 H95 3.2335 no . .
C118 H96 2.6715 no . .
C119 H94 2.7962 no . .
C119 H96 2.7153 no . .
C120 H93 3.2456 no . .
C120 H116 3.1160 no . .
C121 H91 3.2393 no . .
C121 H107 3.2373 no . .
C121 H111 3.3619 no . .
C121 H112 3.5621 no . .
C121 H116 3.0554 no . .
C122 H92 3.2484 no . .
C122 H107 3.4358 no . .
C123 H91 3.2622 no . .
C124 H90 2.4360 no . .
C124 H91 2.4791 no . .
C125 H88 2.5483 no . .
C125 H98 3.2148 no . .
C125 H100 3.2460 no . .
C125 H102 2.9702 no . .
C126 H88 2.8605 no . .
C126 H99 3.2168 no . .
C126 H101 3.2189 no . .
C126 H102 3.1617 no . .
C127 H100 3.2345 no . .
C128 H97 3.2229 no . .
C128 H101 3.2330 no . .
C129 H98 3.2363 no . .
C130 H88 3.2404 no . .
C130 H97 3.2219 no . .
C130 H99 3.2311 no . .
C131 H89 2.5554 no . .
C131 H97 3.5479 no . .
C131 H101 2.9646 no . .
C131 H103 3.2419 no . .
C131 H105 3.2263 no . .
C132 H89 3.3525 no . .
C132 H104 3.2318 no . .
C132 H106 3.2437 no . .
C133 H105 3.2318 no . .
C134 H102 3.2346 no . .
C134 H106 3.2334 no . .
C135 H103 3.2330 no . .
C136 H89 2.7534 no . .
C136 H101 3.2209 no . .
C136 H102 3.2399 no . .
C136 H104 3.2339 no . .
C137 H93 2.4674 no . .
C137 H108 3.2375 no . .
C137 H110 3.2162 no . .
C137 H112 3.0149 no . .
C137 H116 3.5689 no . .
C138 H93 2.8505 no . .
C138 H109 3.2496 no . .
C138 H111 3.2277 no . .
C138 H112 3.0270 no . .
C139 H110 3.1657 no . .
C140 H107 3.2390 no . .
C140 H111 3.2290 no . .
C141 H108 3.1622 no . .
C142 H93 2.9969 no . .
C142 H107 3.2318 no . .
C142 H109 3.2329 no . .
C143 H92 2.5584 no . .
C143 H107 3.4040 no . .
C143 H111 3.2308 no . .
C143 H113 3.2390 no . .
C143 H115 3.2316 no . .
C144 H92 3.3420 no . .
C144 H107 3.3233 no . .
C144 H114 3.2525 no . .
C144 H116 3.2292 no . .
C145 H115 3.2387 no . .
C146 H112 3.2474 no . .
C146 H116 3.2411 no . .
C147 H113 3.2402 no . .
C148 H92 2.7598 no . .
C148 H111 3.4536 no . .
C148 H112 3.2318 no . .
C148 H114 3.2404 no . .
H1 H10 2.9714 no . .
H1 H14 3.5832 no . .
H2 H3 2.2974 no . .
H2 H19 2.8962 no . .
H3 H7 2.9792 no . .
H3 H8 1.7723 no . .
H3 H9 3.2228 no . .
H4 H5 2.2631 no . .
H4 H7 2.1424 no . .
H4 H8 3.4264 no . .
H4 H9 2.4403 no . .
H5 H25 2.7144 no . .
H6 H20 3.4310 no . .
H6 H24 2.9927 no . .
H10 H11 2.3026 no . .
H10 H19 3.4225 no . .
H11 H12 2.2941 no . .
H12 H13 2.2821 no . .
H13 H14 2.3641 no . .
H14 H15 2.5093 no . .
H15 H16 2.3401 no . .
H16 H17 2.2952 no . .
H17 H18 2.2875 no . .
H18 H19 2.3603 no . .
H20 H21 2.3037 no . .
H20 H25 3.2780 no . .
H21 H22 2.3267 no . .
H22 H23 2.2793 no . .
H23 H24 2.3418 no . .
H24 H29 2.7097 no . .
H25 H26 2.3323 no . .
H26 H27 2.2834 no . .
H27 H28 2.3046 no . .
H28 H29 2.3226 no . .
H30 H39 2.9136 no . .
H30 H43 3.5636 no . .
H31 H32 2.2567 no . .
H31 H44 2.8839 no . .
H32 H36 2.4885 no . .
H32 H37 3.4275 no . .
H32 H38 2.1165 no . .
H33 H34 2.2914 no . .
H33 H36 3.2168 no . .
H33 H37 1.7687 no . .
H33 H38 2.9659 no . .
H34 H58 2.8036 no . .
H35 H49 3.2251 no . .
H35 H53 3.1972 no . .
H39 H40 2.3382 no . .
H39 H48 2.8945 no . .
H40 H41 2.3208 no . .
H41 H42 2.2761 no . .
H42 H43 2.2931 no . .
H43 H44 3.1238 no . .
H44 H45 2.3255 no . .
H45 H46 2.3024 no . .
H46 H47 2.2909 no . .
H47 H48 2.3359 no . .
H49 H50 2.3450 no . .
H49 H54 2.7673 no . .
H50 H51 2.3032 no . .
H51 H52 2.2684 no . .
H52 H53 2.3014 no . .
H53 H58 2.9286 no . .
H54 H55 2.3214 no . .
H55 H56 2.3022 no . .
H56 H57 2.2789 no . .
H57 H58 2.3497 no . .
H59 H68 3.1856 no . .
H59 H72 3.2428 no . .
H60 H61 2.2536 no . .
H60 H77 2.5935 no . .
H61 H65 2.4359 no . .
H61 H66 3.4365 no . .
H61 H67 2.1563 no . .
H62 H63 2.2912 no . .
H62 H65 3.1885 no . .
H62 H66 1.7392 no . .
H62 H67 2.9511 no . .
H63 H87 2.6255 no . .
H64 H78 3.0179 no . .
H64 H82 3.3825 no . .
H68 H69 2.3389 no . .
H68 H77 3.4137 no . .
H69 H70 2.3033 no . .
H70 H71 2.2556 no . .
H71 H72 2.3132 no . .
H72 H73 2.4971 no . .
H73 H74 2.3269 no . .
H74 H75 2.3071 no . .
H75 H76 2.2932 no . .
H76 H77 2.2909 no . .
H78 H79 2.2933 no . .
H78 H83 2.7693 no . .
H79 H80 2.2997 no . .
H80 H81 2.2860 no . .
H81 H82 2.3405 no . .
H82 H87 3.2445 no . .
H83 H84 2.3179 no . .
H84 H85 2.2850 no . .
H85 H86 2.3365 no . .
H86 H87 2.3243 no . .
H88 H97 2.9938 no . .
H88 H101 3.5835 no . .
H89 H90 2.2930 no . .
H89 H106 2.8212 no . .
H90 H94 3.1380 no . .
H90 H95 1.6994 no . .
H90 H96 2.9592 no . .
H91 H92 2.2622 no . .
H91 H94 2.3710 no . .
H91 H95 3.4284 no . .
H91 H96 2.1854 no . .
H92 H116 2.8186 no . .
H93 H107 3.0917 no . .
H93 H111 3.3241 no . .
H97 H98 2.3324 no . .
H97 H102 3.0160 no . .
H98 H99 2.2726 no . .
H99 H100 2.3241 no . .
H100 H101 2.3498 no . .
H101 H106 3.0965 no . .
H102 H103 2.3168 no . .
H103 H104 2.3048 no . .
H104 H105 2.3139 no . .
H105 H106 2.3102 no . .
H107 H108 2.3488 no . .
H107 H112 2.6906 no . .
H108 H109 2.2654 no . .
H109 H110 2.2728 no . .
H110 H111 2.3172 no . .
H111 H116 3.1908 no . .
H112 H113 2.3408 no . .
H113 H114 2.3123 no . .
H114 H115 2.3224 no . .
H115 H116 2.3089 no . .
Sb1 H60 3.5571 no . 2_564
Sb1 H78 3.5118 no . 1_655
Sb3 H32 3.5758 no . 2_454
Cl1 H13 3.2643 no . 1_456
Cl1 H97 3.0197 no . 2_455
Cl1 H102 3.0689 no . 2_455
Cl2 H39 3.0417 no . 1_455
Cl2 H48 3.1520 no . 1_455
Cl2 H70 3.2778 no . .
Cl2 H71 2.7294 no . .
Cl2 H97 3.3665 no . 2_455
S1 H100 3.5225 no . 2_554
S1 H111 3.5749 no . 2_454
S2 H13 3.4247 no . 1_556
S2 H20 3.3687 no . .
S3 H41 3.4936 no . 1_455
S4 H82 3.3985 no . 2_555
F1 H2 2.6319 no . 2_565
F1 H19 2.5756 no . 2_565
F1 H60 2.5342 no . 2_564
F1 H61 3.2399 no . 2_564
F1 H76 3.2836 no . 2_564
F1 H77 2.6610 no . 2_564
F2 H2 3.4969 no . 2_565
F2 H18 3.0291 no . 2_565
F2 H19 3.3914 no . 2_565
F2 H78 2.7907 no . 1_655
F2 H83 2.9103 no . 1_655
F2 H99 3.4278 no . 2_554
F2 H100 3.5844 no . 2_554
F3 H2 2.8219 no . 2_565
F3 H3 2.7281 no . 2_565
F3 H41 2.6193 no . .
F3 H42 2.8012 no . .
F3 H76 3.5697 no . 2_564
F4 H24 2.3947 no . .
F4 H42 2.6805 no . .
F4 H78 2.3728 no . 1_655
F4 H79 3.4615 no . 1_655
F4 H100 2.6307 no . 2_554
F5 H5 3.4403 no . .
F5 H24 2.9548 no . .
F5 H29 3.1078 no . .
F5 H41 3.4675 no . .
F5 H60 3.3615 no . 2_564
F5 H76 3.0441 no . 2_564
F6 H60 2.9176 no . 2_564
F6 H61 2.5040 no . 2_564
F6 H99 2.7542 no . 2_554
F6 H100 2.8076 no . 2_554
F7 H15 2.7658 no . 1_556
F7 H16 2.9657 no . 1_556
F7 H27 2.6317 no . .
F7 H28 2.9680 no . .
F8 H4 3.1265 no . 2_565
F8 H7 3.2823 no . 2_565
F8 H9 2.5381 no . 2_565
F8 H40 3.4001 no . .
F8 H72 3.1884 no . 1_655
F8 H109 3.1986 no . 1_565
F9 H71 3.1960 no . 1_655
F9 H72 2.7918 no . 1_655
F9 H73 3.4392 no . 1_655
F9 H84 2.7227 no . 1_656
F9 H85 2.9934 no . 1_656
F10 H4 3.2911 no . 2_565
F10 H5 3.5127 no . 2_565
F10 H51 3.3388 no . 2_565
F10 H73 2.8226 no . 1_655
F10 H74 3.4994 no . 1_655
F10 H109 3.4429 no . 1_565
F11 H15 3.5012 no . 1_556
F11 H51 3.0859 no . 2_565
F11 H62 3.4407 no . 2_565
F11 H65 3.2188 no . 2_565
F11 H66 2.6600 no . 2_565
F11 H84 3.4105 no . 1_656
F11 H98 2.8386 no . 2_555
F12 H16 3.2373 no . 1_556
F12 H50 3.0471 no . 2_565
F12 H51 2.9079 no . 2_565
F12 H62 3.3807 no . 2_565
F12 H109 2.6566 no . 1_565
F13 H32 2.3496 no . 2_454
F13 H36 3.1556 no . 2_454
F13 H38 2.8278 no . 2_454
F13 H81 2.7046 no . .
F13 H82 2.9473 no . .
F14 H34 3.3783 no . .
F14 H49 3.5758 no . .
F14 H54 2.9431 no . .
F14 H81 3.1739 no . .
F14 H89 2.9330 no . .
F15 H20 3.5548 no . .
F15 H49 2.4146 no . .
F15 H82 3.1590 no . .
F15 H107 2.5623 no . 2_454
F15 H108 3.4913 no . 2_454
F16 H31 2.9919 no . 2_454
F16 H32 2.9822 no . 2_454
F16 H89 2.9053 no . .
F16 H90 2.9895 no . .
F16 H117 3.0276 no . 2_554
F16 H118 2.5882 no . 2_554
F17 H20 3.1531 no . .
F17 H21 2.6061 no . .
F17 H89 3.4622 no . .
F17 H90 2.3826 no . .
F17 H95 2.7648 no . .
F18 H21 3.0922 no . .
F18 H31 3.0826 no . 2_454
F18 H107 2.7992 no . 2_454
F18 H112 3.1740 no . 2_454
F19 H34 3.0542 no . .
F19 H46 3.0983 no . 1_455
F19 H47 3.5312 no . 1_455
F19 H57 3.4283 no . .
F19 H105 2.8393 no . .
F19 H106 2.5968 no . .
F20 H11 2.5492 no . 1_556
F20 H12 2.8561 no . 1_556
F20 H57 3.0676 no . .
F20 H58 2.8110 no . .
F20 H69 3.1965 no . .
F20 H116 3.3184 no . 2_455
F21 H22 2.5958 no . 2_455
F21 H46 3.4875 no . 1_455
F21 H47 2.5965 no . 1_455
F21 H91 2.6393 no . 2_455
F21 H94 2.8679 no . 2_455
F21 H96 3.5935 no . 2_455
F22 H44 2.5798 no . 2_455
F22 H45 2.7521 no . 2_455
F22 H91 3.3820 no . 2_455
F22 H92 2.6571 no . 2_455
F22 H104 3.4791 no . 2_555
F22 H115 3.4728 no . 2_455
F22 H116 3.4068 no . 2_455
F23 H22 3.2981 no . 2_455
F23 H23 2.6854 no . 2_455
F23 H43 3.5482 no . 2_455
F23 H44 3.4671 no . 2_455
F23 H79 2.6987 no . 2_555
F23 H80 2.8259 no . 2_555
F24 H12 2.9574 no . 1_556
F24 H33 2.9294 no . .
F24 H34 3.5976 no . .
F24 H37 3.0402 no . .
F24 H80 2.6918 no . 2_555
F24 H103 2.7238 no . 2_555
F24 H104 3.4425 no . 2_555
N1 H61 3.3017 no . 2_564
N1 H76 3.5466 no . 1_554
N1 H110 3.3024 no . 2_454
N4 H90 3.5148 no . .
N5 H56 3.5016 no . 1_655
N7 H3 3.1611 no . 2_465
N7 H51 3.5181 no . .
N7 H52 3.4397 no . .
N8 H4 3.5484 no . 2_465
N8 H7 3.4650 no . 2_465
N10 H32 3.3522 no . .
N10 H38 3.3253 no . .
N10 H70 3.0913 no . 2_554
N11 H114 3.4921 no . 1_455
N11 H117 2.9012 no . 2_554
C1 H67 3.2676 no . 2_564
C2 H67 3.4219 no . 2_564
C3 H67 3.4830 no . 2_564
C4 H62 3.2035 no . 2_564
C4 H67 3.3051 no . 2_564
C4 H77 3.5539 no . 1_554
C5 H67 3.1442 no . 2_564
C5 H76 3.0716 no . 1_554
C6 H61 3.4088 no . 2_564
C6 H67 3.1879 no . 2_564
C6 H76 3.3963 no . 1_554
C7 H60 3.4014 no . 2_564
C7 H61 3.4925 no . 2_564
C7 H110 3.5423 no . 2_454
C8 H60 3.0310 no . 2_564
C8 H109 3.3853 no . 2_454
C9 H60 3.5879 no . 2_564
C10 H108 3.5446 no . 2_454
C11 H112 3.4797 no . 2_454
C13 H41 3.5608 no . 2_464
C13 H76 3.1056 no . 1_554
C13 H110 3.4953 no . 2_454
C14 H53 3.4094 no . 1_554
C15 H53 3.1130 no . 1_554
C15 H68 3.5850 no . 1_554
C16 H53 3.0576 no . 1_554
C16 H58 2.8912 no . 1_554
C16 H68 3.5684 no . 1_554
C16 H115 3.1707 no . 2_454
C16 H116 3.3202 no . 2_454
C17 H53 3.2057 no . 1_554
C17 H58 3.0587 no . 1_554
C17 H115 3.0966 no . 2_454
C18 H53 3.4221 no . 1_554
C19 H27 3.5635 no . 1_554
C19 H53 3.5153 no . 1_554
C20 H52 3.4376 no . 1_554
C20 H62 3.3717 no . 2_564
C21 H26 3.5631 no . 1_554
C21 H27 2.9256 no . 1_554
C21 H62 2.8987 no . 2_564
C21 H63 3.1352 no . 2_564
C22 H26 3.2973 no . 1_554
C22 H27 2.9127 no . 1_554
C22 H62 3.3725 no . 2_564
C22 H63 2.6690 no . 2_564
C22 H74 3.5750 no . 2_563
C23 H26 3.4435 no . 1_554
C23 H63 2.7620 no . 2_564
C23 H74 3.4785 no . 2_563
C24 H52 2.9145 no . 1_554
C24 H63 3.3060 no . 2_564
C24 H65 3.3299 no . 1_554
C25 H52 2.7512 no . 1_554
C26 H30 3.5850 no . .
C27 H107 3.4104 no . 2_454
C27 H112 3.0840 no . 2_454
C28 H94 3.5652 no . .
C28 H95 3.2811 no . .
C28 H96 3.2600 no . .
C28 H112 3.0071 no . 2_454
C29 H46 3.5884 no . 2_454
C29 H94 3.4684 no . .
C29 H96 3.2964 no . .
C29 H112 3.5333 no . 2_454
C29 H113 3.2247 no . 2_454
C30 H43 3.3212 no . .
C30 H113 3.2468 no . 2_454
C31 H30 3.5161 no . .
C33 H35 3.5021 no . .
C34 H35 3.4927 no . .
C34 H74 3.5538 no . 2_564
C35 H14 3.4156 no . 1_556
C35 H16 3.2307 no . 1_556
C35 H75 3.4963 no . 2_564
C36 H30 3.3989 no . .
C36 H75 3.1065 no . 2_564
C37 H30 3.0503 no . .
C37 H75 3.3255 no . 2_564
C38 H96 3.2596 no . .
C38 H118 3.4068 no . 1_655
C39 H96 3.5914 no . .
C39 H118 3.3844 no . 1_655
C40 H118 3.0445 no . 1_655
C41 H91 3.2268 no . .
C41 H96 3.3665 no . .
C41 H118 2.7234 no . 1_655
C42 H91 3.4501 no . .
C42 H96 3.0130 no . .
C42 H118 2.7740 no . 1_655
C43 H96 3.0038 no . .
C43 H118 3.1178 no . 1_655
C44 H13 3.2829 no . 1_556
C44 H90 3.3671 no . .
C45 H12 3.3098 no . 1_556
C45 H89 3.3425 no . .
C45 H90 3.4009 no . .
C46 H12 3.1419 no . 1_556
C46 H89 3.5284 no . .
C46 H106 3.4990 no . .
C47 H12 3.3471 no . 1_556
C48 H13 3.2680 no . 1_556
C49 H13 3.0081 no . 1_556
C50 H80 3.4322 no . 2_555
C50 H81 2.8293 no . 2_555
C50 H103 3.5098 no . 2_555
C51 H56 3.1666 no . 1_655
C52 H28 3.2972 no . .
C52 H29 3.4240 no . .
C52 H71 3.5194 no . 1_655
C53 H28 3.0554 no . .
C53 H29 3.1636 no . .
C54 H29 3.1393 no . .
C55 H24 3.2845 no . .
C55 H29 3.4178 no . .
C55 H56 3.4241 no . 1_655
C56 H23 3.4036 no . .
C56 H24 3.4513 no . .
C56 H55 3.5483 no . 1_655
C56 H56 2.8736 no . 1_655
C57 H56 2.8749 no . 1_655
C58 H56 3.1615 no . 1_655
C58 H92 3.1962 no . .
C59 H56 3.4030 no . 1_655
C59 H92 3.2570 no . .
C59 H104 3.4157 no . 1_655
C59 H105 3.5598 no . 1_655
C60 H22 3.5917 no . 2_555
C60 H56 3.3587 no . 1_655
C60 H105 3.3181 no . 1_655
C60 H113 3.5655 no . .
C61 H56 3.1157 no . 1_655
C61 H57 3.1481 no . 1_655
C61 H94 3.2294 no . 2_555
C62 H56 2.8424 no . 1_655
C62 H57 3.4170 no . 1_655
C64 H108 3.5479 no . 2_454
C65 H25 3.5167 no . .
C65 H108 3.0049 no . 2_454
C66 H25 3.5488 no . .
C66 H26 3.3046 no . .
C66 H65 3.3305 no . .
C66 H66 3.4485 no . .
C67 H26 3.0534 no . .
C67 H65 3.3324 no . .
C69 H105 3.4661 no . .
C70 H64 2.8515 no . .
C70 H105 3.2401 no . .
C71 H64 2.9903 no . .
C71 H104 3.1679 no . .
C71 H105 2.9715 no . .
C72 H43 3.5281 no . 1_455
C72 H105 2.9395 no . .
C73 H105 3.1595 no . .
C74 H11 3.3964 no . 1_556
C74 H105 3.4394 no . .
C75 H7 3.3566 no . 2_465
C76 H7 3.0803 no . 2_465
C77 H4 3.5064 no . 2_465
C77 H7 2.8317 no . 2_465
C78 H4 3.1796 no . 2_465
C78 H7 2.8137 no . 2_465
C79 H7 3.0899 no . 2_465
C79 H19 3.5243 no . 1_556
C80 H3 3.1972 no . 2_465
C80 H7 3.4071 no . 2_465
C81 H2 3.2755 no . 2_465
C81 H3 3.2880 no . 2_465
C81 H51 3.5379 no . .
C82 H2 2.9227 no . 2_465
C82 H15 3.5945 no . 2_465
C82 H50 3.4642 no . .
C82 H51 3.5111 no . .
C83 H2 3.4080 no . 2_465
C83 H50 3.3701 no . .
C85 H49 3.5702 no . .
C85 H54 3.2994 no . .
C87 H18 3.5504 no . 1_556
C87 H51 3.2621 no . .
C87 H52 3.5707 no . .
C87 H99 3.4022 no . 1_565
C89 H11 3.5680 no . 1_556
C89 H111 3.4684 no . 2_455
C91 H48 3.2796 no . 1_455
C92 H39 3.4915 no . 1_455
C92 H48 3.5943 no . 1_455
C92 H85 3.4038 no . 1_556
C93 H40 3.4379 no . 1_455
C93 H85 3.1224 no . 1_556
C94 H4 3.3885 no . 2_465
C95 H4 3.1013 no . 2_465
C95 H5 3.0755 no . 2_465
C95 H85 2.9240 no . 1_556
C95 H86 3.4729 no . 1_556
C96 H5 2.8583 no . 2_465
C96 H85 3.3871 no . 1_556
C96 H86 3.3175 no . 1_556
C97 H5 3.3244 no . 2_465
C97 H110 3.0166 no . 2_455
C98 H8 3.4521 no . 1_556
C98 H9 3.5727 no . 1_556
C98 H110 2.8462 no . 2_455
C99 H110 3.3465 no . 2_455
C100 H54 3.4833 no . .
C100 H88 3.5601 no . 2_454
C101 H88 3.5257 no . 2_454
C102 H55 3.2344 no . .
C102 H101 3.3533 no . 2_454
C103 H37 3.2267 no . 2_454
C103 H55 3.0289 no . .
C103 H104 3.5017 no . .
C104 H36 3.3919 no . 2_454
C104 H37 3.2623 no . 2_454
C104 H38 3.1284 no . 2_454
C104 H54 2.9957 no . .
C104 H55 3.2328 no . .
C105 H54 2.8508 no . .
C106 H17 3.4201 no . 2_465
C107 H17 3.2716 no . 2_465
C107 H88 3.0775 no . 2_454
C108 H17 3.0373 no . 2_465
C108 H88 3.3754 no . 2_454
C109 H17 2.9242 no . 2_465
C109 H73 3.2565 no . 1_554
C109 H74 3.5565 no . 1_554
C110 H17 3.0878 no . 2_465
C110 H74 3.5948 no . 1_554
C110 H93 3.1676 no . 2_454
C111 H17 3.3544 no . 2_465
C111 H93 3.3456 no . 2_454
C112 H38 3.2650 no . .
C114 H117 2.8520 no . 2_554
C115 H33 3.1302 no . .
C115 H117 2.8195 no . 2_554
C116 H33 3.3167 no . .
C116 H38 3.4569 no . .
C116 H117 3.5772 no . 2_554
C117 H38 3.0430 no . .
C117 H70 3.5011 no . 2_554
C118 H32 3.1722 no . .
C118 H69 3.3986 no . 2_554
C118 H70 3.0488 no . 2_554
C119 H31 3.2860 no . .
C119 H32 3.3710 no . .
C119 H69 3.1671 no . 2_554
C120 H31 3.4715 no . .
C120 H44 3.4738 no . .
C120 H69 3.1134 no . 2_554
C121 H69 3.2262 no . 2_554
C122 H69 3.4692 no . 2_554
C123 H69 3.5500 no . 2_554
C123 H70 3.2845 no . 2_554
C124 H21 3.0213 no . .
C124 H22 3.2852 no . .
C124 H47 3.4679 no . 2_454
C125 H114 3.1826 no . 1_455
C126 H83 3.5187 no . 2_555
C126 H84 3.2946 no . 2_555
C126 H117 3.5476 no . 2_554
C127 H83 3.2146 no . 2_555
C127 H84 3.0762 no . 2_555
C128 H67 3.5843 no . 1_545
C128 H83 3.2243 no . 2_555
C129 H78 3.3877 no . 2_555
C129 H83 3.5118 no . 2_555
C129 H114 3.3907 no . 1_455
C130 H78 3.5763 no . 2_555
C130 H79 3.3681 no . 2_555
C130 H113 3.4397 no . 1_455
C130 H114 2.8115 no . 1_455
C131 H114 2.8422 no . 1_455
C131 H117 3.0855 no . 2_554
C132 H114 2.7461 no . 1_455
C132 H115 3.4944 no . 1_455
C132 H117 2.8528 no . 2_554
C133 H36 3.2726 no . 2_454
C133 H114 3.0414 no . 1_455
C133 H115 3.2633 no . 1_455
C134 H45 3.2172 no . 1_455
C134 H55 3.5607 no . .
C134 H114 3.4086 no . 1_455
C135 H34 3.2725 no . .
C135 H45 3.5098 no . 1_455
C135 H46 3.4016 no . 1_455
C135 H114 3.4851 no . 1_455
C136 H34 3.2423 no . .
C136 H114 3.1979 no . 1_455
C138 H20 3.4746 no . 2_555
C139 H25 3.5385 no . 2_555
C139 H50 3.0779 no . 2_555
C139 H87 3.5162 no . 2_555
C140 H50 3.5109 no . 2_555
C140 H86 3.4290 no . 2_555
C140 H87 3.5420 no . 2_555
C141 H9 3.4612 no . 2_555
C141 H86 3.0256 no . 2_555
C142 H86 3.2979 no . 2_555
C143 H45 3.5108 no . .
C144 H6 2.9704 no . 2_555
C144 H45 3.2865 no . .
C145 H6 3.1727 no . 2_555
C145 H45 3.0537 no . .
C145 H46 3.1288 no . .
C145 H101 3.4735 no . 1_655
C146 H45 3.0014 no . .
C146 H101 3.3534 no . 1_655
C147 H1 3.4700 no . 2_555
C147 H45 3.2435 no . .
C148 H45 3.4920 no . .
C149 H97 3.1708 no . 2_455
C149 H102 3.1018 no . 2_455
H1 C147 3.4700 no . 2_454
H1 H115 3.3475 no . 2_454
H2 F1 2.6319 no . 2_464
H2 F2 3.4969 no . 2_464
H2 F3 2.8219 no . 2_464
H2 C81 3.2755 no . 2_564
H2 C82 2.9227 no . 2_564
H2 C83 3.4080 no . 2_564
H2 H62 2.9003 no . 2_564
H3 F3 2.7281 no . 2_464
H3 N7 3.1611 no . 2_564
H3 C80 3.1972 no . 2_564
H3 C81 3.2880 no . 2_564
H3 H41 3.2565 no . 2_464
H3 H67 3.5370 no . 2_564
H3 H76 2.9021 no . 1_554
H4 F8 3.1265 no . 2_464
H4 F10 3.2911 no . 2_464
H4 N8 3.5484 no . 2_564
H4 C77 3.5064 no . 2_564
H4 C78 3.1796 no . 2_564
H4 C94 3.3885 no . 2_564
H4 C95 3.1013 no . 2_564
H4 H60 2.9165 no . 2_564
H4 H73 2.9118 no . 2_564
H4 H109 3.4979 no . 2_454
H5 F5 3.4403 no . .
H5 F10 3.5127 no . 2_464
H5 C95 3.0755 no . 2_564
H5 C96 2.8583 no . 2_564
H5 C97 3.3244 no . 2_564
H5 H73 3.2572 no . 2_564
H5 H74 2.9698 no . 2_564
H6 C144 2.9704 no . 2_454
H6 C145 3.1727 no . 2_454
H6 H100 3.3688 no . 2_554
H6 H112 2.7528 no . 2_454
H6 H113 3.0659 no . 2_454
H7 F8 3.2823 no . 2_464
H7 N8 3.4650 no . 2_564
H7 C75 3.3566 no . 2_564
H7 C76 3.0803 no . 2_564
H7 C77 2.8317 no . 2_564
H7 C78 2.8137 no . 2_564
H7 C79 3.0899 no . 2_564
H7 C80 3.4071 no . 2_564
H7 H40 3.5605 no . 2_464
H7 H59 3.5790 no . 2_564
H7 H60 3.2000 no . 2_564
H7 H61 3.5813 no . 2_564
H7 H72 3.4648 no . 2_564
H8 C98 3.4521 no . 1_554
H8 H40 3.5366 no . 2_464
H8 H41 2.7958 no . 2_464
H8 H76 2.5714 no . 1_554
H9 F8 2.5381 no . 2_464
H9 C98 3.5727 no . 1_554
H9 C141 3.4612 no . 2_454
H9 H75 3.4471 no . 1_554
H9 H76 2.9454 no . 1_554
H9 H109 3.2290 no . 2_454
H9 H110 2.9133 no . 2_454
H10 H53 3.4770 no . 1_554
H10 H68 2.9661 no . 1_554
H10 H77 3.2336 no . 1_554
H11 F20 2.5492 no . 1_554
H11 C74 3.3964 no . 1_554
H11 C89 3.5680 no . 1_554
H11 H53 3.4419 no . 1_554
H11 H58 2.5167 no . 1_554
H11 H68 2.9315 no . 1_554
H11 H115 3.3112 no . 2_454
H11 H116 2.9176 no . 2_454
H12 F20 2.8561 no . 1_554
H12 F24 2.9574 no . 1_554
H12 C45 3.3098 no . 1_554
H12 C46 3.1419 no . 1_554
H12 C47 3.3471 no . 1_554
H12 H34 3.4278 no . 1_554
H12 H58 2.8200 no . 1_554
H12 H103 3.4378 no . 2_554
H12 H115 3.1959 no . 2_454
H13 Cl1 3.2643 no . 1_654
H13 S2 3.4247 no . 1_554
H13 C44 3.2829 no . 1_554
H13 C48 3.2680 no . 1_554
H13 C49 3.0081 no . 1_554
H13 H35 3.5632 no . 1_554
H14 C35 3.4156 no . 1_554
H14 H26 3.5323 no . 1_554
H14 H27 2.7414 no . 1_554
H15 F7 2.7658 no . 1_554
H15 F11 3.5012 no . 1_554
H15 C82 3.5945 no . 2_564
H15 H27 2.7583 no . 1_554
H15 H62 2.7855 no . 2_564
H15 H63 3.5695 no . 2_564
H15 H66 3.4346 no . 2_564
H16 F7 2.9657 no . 1_554
H16 F12 3.2373 no . 1_554
H16 C35 3.2307 no . 1_554
H16 H26 3.5215 no . 1_554
H16 H27 2.7327 no . 1_554
H16 H62 3.5979 no . 2_564
H16 H63 2.8986 no . 2_564
H16 H74 3.1125 no . 2_563
H17 C106 3.4201 no . 2_564
H17 C107 3.2716 no . 2_564
H17 C108 3.0373 no . 2_564
H17 C109 2.9242 no . 2_564
H17 C110 3.0878 no . 2_564
H17 C111 3.3544 no . 2_564
H17 H63 3.0304 no . 2_564
H17 H74 2.8840 no . 2_563
H17 H84 3.4760 no . 2_564
H17 H85 3.3022 no . 2_564
H17 H86 3.5293 no . 2_564
H18 F2 3.0291 no . 2_464
H18 C87 3.5504 no . 1_554
H18 H51 3.5953 no . 1_554
H18 H52 3.0185 no . 1_554
H18 H65 2.6086 no . 1_554
H18 H83 3.5721 no . 2_564
H19 F1 2.5756 no . 2_464
H19 F2 3.3914 no . 2_464
H19 C79 3.5243 no . 1_554
H19 H52 2.7440 no . 1_554
H19 H61 3.4761 no . 1_554
H19 H65 3.3943 no . 1_554
H20 S2 3.3687 no . .
H20 F15 3.5548 no . .
H20 F17 3.1531 no . .
H20 C138 3.4746 no . 2_454
H20 H107 2.8480 no . 2_454
H20 H108 3.4848 no . 2_454
H20 H112 3.2837 no . 2_454
H21 F17 2.6061 no . .
H21 F18 3.0922 no . .
H21 C124 3.0213 no . .
H21 H94 3.0601 no . .
H21 H95 2.5684 no . .
H21 H96 2.9417 no . .
H21 H112 3.1462 no . 2_454
H22 F21 2.5958 no . 2_554
H22 F23 3.2981 no . 2_554
H22 C60 3.5917 no . 2_454
H22 C124 3.2852 no . .
H22 H46 3.0456 no . 2_454
H22 H47 3.2025 no . 2_454
H22 H94 2.8521 no . .
H22 H95 3.5090 no . .
H22 H96 2.9979 no . .
H22 H113 3.4177 no . 2_454
H23 F23 2.6854 no . 2_554
H23 C56 3.4036 no . .
H23 H43 2.8133 no . .
H23 H79 2.9928 no . 1_655
H23 H113 3.4527 no . 2_454
H24 F4 2.3947 no . .
H24 F5 2.9548 no . .
H24 C55 3.2845 no . .
H24 C56 3.4513 no . .
H24 H42 3.1885 no . .
H24 H43 3.4563 no . .
H25 C65 3.5167 no . .
H25 C66 3.5488 no . .
H25 C139 3.5385 no . 2_454
H25 H35 3.3824 no . .
H25 H108 2.7490 no . 2_454
H26 C21 3.5631 no . 1_556
H26 C22 3.2973 no . 1_556
H26 C23 3.4435 no . 1_556
H26 C66 3.3046 no . .
H26 C67 3.0534 no . .
H26 H14 3.5323 no . 1_556
H26 H16 3.5215 no . 1_556
H26 H35 3.3714 no . .
H26 H51 3.4404 no . .
H26 H52 3.0227 no . .
H27 F7 2.6317 no . .
H27 C19 3.5635 no . 1_556
H27 C21 2.9256 no . 1_556
H27 C22 2.9127 no . 1_556
H27 H14 2.7414 no . 1_556
H27 H15 2.7583 no . 1_556
H27 H16 2.7327 no . 1_556
H28 F7 2.9680 no . .
H28 C52 3.2972 no . .
H28 C53 3.0554 no . .
H28 H30 3.4040 no . .
H28 H39 3.2355 no . .
H28 H40 2.8433 no . .
H28 H75 3.2374 no . 2_564
H29 F5 3.1078 no . .
H29 C52 3.4240 no . .
H29 C53 3.1636 no . .
H29 C54 3.1393 no . .
H29 C55 3.4178 no . .
H29 H30 2.8058 no . .
H29 H40 3.5154 no . .
H29 H41 3.4495 no . .
H29 H75 3.5721 no . 2_564
H30 C26 3.5850 no . .
H30 C31 3.5161 no . .
H30 C36 3.3989 no . .
H30 C37 3.0503 no . .
H30 H28 3.4040 no . .
H30 H29 2.8058 no . .
H31 F16 2.9919 no . 2_555
H31 F18 3.0826 no . 2_555
H31 C119 3.2860 no . .
H31 C120 3.4715 no . .
H31 H91 3.1666 no . .
H31 H92 3.4444 no . .
H31 H118 3.0737 no . 1_655
H32 Sb3 3.5758 no . 2_555
H32 F13 2.3496 no . 2_555
H32 F16 2.9822 no . 2_555
H32 N10 3.3522 no . .
H32 C118 3.1722 no . .
H32 C119 3.3710 no . .
H32 H91 3.5086 no . .
H32 H96 3.3143 no . .
H32 H118 3.1738 no . 1_655
H33 F24 2.9294 no . .
H33 C115 3.1302 no . .
H33 C116 3.3167 no . .
H33 H80 3.5757 no . 2_555
H33 H89 3.1073 no . .
H33 H90 3.4244 no . .
H33 H106 3.0870 no . .
H34 F14 3.3783 no . .
H34 F19 3.0542 no . .
H34 F24 3.5976 no . .
H34 C135 3.2725 no . .
H34 C136 3.2423 no . .
H34 H12 3.4278 no . 1_556
H34 H89 3.4445 no . .
H34 H105 2.8967 no . .
H34 H106 2.8300 no . .
H35 C33 3.5021 no . .
H35 C34 3.4927 no . .
H35 H13 3.5632 no . 1_556
H35 H25 3.3824 no . .
H35 H26 3.3714 no . .
H36 F13 3.1556 no . 2_555
H36 C104 3.3919 no . 2_555
H36 C133 3.2726 no . 2_555
H36 H80 3.4818 no . 2_555
H36 H81 2.6047 no . 2_555
H36 H103 2.9157 no . 2_555
H36 H118 3.5642 no . 1_655
H37 F24 3.0402 no . .
H37 C103 3.2267 no . 2_555
H37 C104 3.2623 no . 2_555
H37 H80 2.7563 no . 2_555
H37 H81 2.8311 no . 2_555
H37 H103 3.2701 no . 2_555
H38 F13 2.8278 no . 2_555
H38 N10 3.3253 no . .
H38 C104 3.1284 no . 2_555
H38 C112 3.2650 no . .
H38 C116 3.4569 no . .
H38 C117 3.0430 no . .
H38 H80 3.5720 no . 2_555
H38 H81 2.5731 no . 2_555
H39 Cl2 3.0417 no . 1_655
H39 C92 3.4915 no . 1_655
H39 H28 3.2355 no . .
H39 H71 2.9194 no . 1_655
H40 F8 3.4001 no . .
H40 C93 3.4379 no . 1_655
H40 H7 3.5605 no . 2_565
H40 H8 3.5366 no . 2_565
H40 H28 2.8433 no . .
H40 H29 3.5154 no . .
H40 H71 3.4687 no . 1_655
H40 H72 2.9814 no . 1_655
H41 S3 3.4936 no . 1_655
H41 F3 2.6193 no . .
H41 F5 3.4675 no . .
H41 C13 3.5608 no . 2_565
H41 H3 3.2565 no . 2_565
H41 H8 2.7958 no . 2_565
H41 H29 3.4495 no . .
H42 F3 2.8012 no . .
H42 F4 2.6805 no . .
H42 H24 3.1885 no . .
H42 H55 3.4246 no . 1_655
H42 H64 3.1491 no . 1_655
H42 H78 3.3366 no . 1_655
H43 F23 3.5482 no . 2_554
H43 C30 3.3212 no . .
H43 C72 3.5281 no . 1_655
H43 H23 2.8133 no . .
H43 H24 3.4563 no . .
H43 H55 3.1472 no . 1_655
H43 H56 2.8648 no . 1_655
H44 F22 2.5798 no . 2_554
H44 F23 3.4671 no . 2_554
H44 C120 3.4738 no . .
H44 H91 3.0897 no . .
H44 H92 2.8125 no . .
H45 F22 2.7521 no . 2_554
H45 C134 3.2172 no . 1_655
H45 C135 3.5098 no . 1_655
H45 C143 3.5108 no . .
H45 C144 3.2865 no . .
H45 C145 3.0537 no . .
H45 C146 3.0014 no . .
H45 C147 3.2435 no . .
H45 C148 3.4920 no . .
H45 H92 2.9447 no . .
H45 H104 3.0476 no . 1_655
H45 H105 3.5321 no . 1_655
H45 H113 3.4629 no . .
H45 H114 3.3587 no . .
H46 F19 3.0983 no . 1_655
H46 F21 3.4875 no . 1_655
H46 C29 3.5884 no . 2_555
H46 C135 3.4016 no . 1_655
H46 C145 3.1288 no . .
H46 H22 3.0456 no . 2_555
H46 H105 3.1013 no . 1_655
H46 H113 2.8676 no . .
H47 F19 3.5312 no . 1_655
H47 F21 2.5965 no . 1_655
H47 C124 3.4679 no . 2_555
H47 H22 3.2025 no . 2_555
H47 H57 3.0212 no . 1_655
H47 H70 3.3963 no . 1_655
H47 H94 2.5407 no . 2_555
H48 Cl2 3.1520 no . 1_655
H48 C91 3.2796 no . 1_655
H48 C92 3.5943 no . 1_655
H48 H56 3.2118 no . 1_655
H48 H57 3.4575 no . 1_655
H48 H70 2.8559 no . 1_655
H48 H71 3.4394 no . 1_655
H49 F14 3.5758 no . .
H49 F15 2.4146 no . .
H49 C85 3.5702 no . .
H49 H82 3.0425 no . .
H49 H108 3.4711 no . 2_454
H50 F12 3.0471 no . 2_464
H50 C82 3.4642 no . .
H50 C83 3.3701 no . .
H50 C139 3.0779 no . 2_454
H50 C140 3.5109 no . 2_454
H50 H87 2.9710 no . .
H50 H108 2.4473 no . 2_454
H50 H109 3.2893 no . 2_454
H51 F10 3.3388 no . 2_464
H51 F11 3.0859 no . 2_464
H51 F12 2.9079 no . 2_464
H51 N7 3.5181 no . .
H51 C81 3.5379 no . .
H51 C82 3.5111 no . .
H51 C87 3.2621 no . .
H51 H18 3.5953 no . 1_556
H51 H26 3.4404 no . .
H51 H62 3.4403 no . .
H51 H65 2.9287 no . .
H51 H66 2.9686 no . .
H52 N7 3.4397 no . .
H52 C20 3.4376 no . 1_556
H52 C24 2.9145 no . 1_556
H52 C25 2.7512 no . 1_556
H52 C87 3.5707 no . .
H52 H18 3.0185 no . 1_556
H52 H19 2.7440 no . 1_556
H52 H26 3.0227 no . .
H52 H65 2.9323 no . .
H53 C14 3.4094 no . 1_556
H53 C15 3.1130 no . 1_556
H53 C16 3.0576 no . 1_556
H53 C17 3.2057 no . 1_556
H53 C18 3.4221 no . 1_556
H53 C19 3.5153 no . 1_556
H53 H10 3.4770 no . 1_556
H53 H11 3.4419 no . 1_556
H54 F14 2.9431 no . .
H54 C85 3.2994 no . .
H54 C100 3.4833 no . .
H54 C104 2.9957 no . .
H54 C105 2.8508 no . .
H54 H64 2.6835 no . .
H54 H81 3.0919 no . .
H54 H82 2.8801 no . .
H55 C56 3.5483 no . 1_455
H55 C102 3.2344 no . .
H55 C103 3.0289 no . .
H55 C104 3.2328 no . .
H55 C134 3.5607 no . .
H55 H42 3.4246 no . 1_455
H55 H43 3.1472 no . 1_455
H55 H64 2.9109 no . .
H55 H80 3.2953 no . .
H55 H81 3.5902 no . .
H55 H104 2.8613 no . .
H55 H105 3.3567 no . .
H56 N5 3.5016 no . 1_455
H56 C51 3.1666 no . 1_455
H56 C55 3.4241 no . 1_455
H56 C56 2.8736 no . 1_455
H56 C57 2.8749 no . 1_455
H56 C58 3.1615 no . 1_455
H56 C59 3.4030 no . 1_455
H56 C60 3.3587 no . 1_455
H56 C61 3.1157 no . 1_455
H56 C62 2.8424 no . 1_455
H56 H43 2.8648 no . 1_455
H56 H48 3.2118 no . 1_455
H56 H105 3.3331 no . .
H57 F19 3.4283 no . .
H57 F20 3.0676 no . .
H57 C61 3.1481 no . 1_455
H57 C62 3.4170 no . 1_455
H57 H47 3.0212 no . 1_455
H57 H48 3.4575 no . 1_455
H57 H59 3.5685 no . .
H57 H69 3.5795 no . .
H58 F20 2.8110 no . .
H58 C16 2.8912 no . 1_556
H58 C17 3.0587 no . 1_556
H58 H11 2.5167 no . 1_556
H58 H12 2.8200 no . 1_556
H59 H7 3.5790 no . 2_465
H59 H57 3.5685 no . .
H60 Sb1 3.5571 no . 2_465
H60 F1 2.5342 no . 2_465
H60 F5 3.3615 no . 2_465
H60 F6 2.9176 no . 2_465
H60 C7 3.4014 no . 2_465
H60 C8 3.0310 no . 2_465
H60 C9 3.5879 no . 2_465
H60 H4 2.9165 no . 2_465
H60 H7 3.2000 no . 2_465
H61 F1 3.2399 no . 2_465
H61 F6 2.5040 no . 2_465
H61 N1 3.3017 no . 2_465
H61 C6 3.4088 no . 2_465
H61 C7 3.4925 no . 2_465
H61 H7 3.5813 no . 2_465
H61 H19 3.4761 no . 1_556
H61 H99 3.4122 no . 1_565
H62 F11 3.4407 no . 2_464
H62 F12 3.3807 no . 2_464
H62 C4 3.2035 no . 2_465
H62 C20 3.3717 no . 2_465
H62 C21 2.8987 no . 2_465
H62 C22 3.3725 no . 2_465
H62 H2 2.9003 no . 2_465
H62 H15 2.7855 no . 2_465
H62 H16 3.5979 no . 2_465
H62 H51 3.4403 no . .
H63 C21 3.1352 no . 2_465
H63 C22 2.6690 no . 2_465
H63 C23 2.7620 no . 2_465
H63 C24 3.3060 no . 2_465
H63 H15 3.5695 no . 2_465
H63 H16 2.8986 no . 2_465
H63 H17 3.0304 no . 2_465
H64 C70 2.8515 no . .
H64 C71 2.9903 no . .
H64 H42 3.1491 no . 1_455
H64 H54 2.6835 no . .
H64 H55 2.9109 no . .
H65 F11 3.2188 no . 2_464
H65 C24 3.3299 no . 1_556
H65 C66 3.3305 no . .
H65 C67 3.3324 no . .
H65 H18 2.6086 no . 1_556
H65 H19 3.3943 no . 1_556
H65 H51 2.9287 no . .
H65 H52 2.9323 no . .
H65 H99 3.2885 no . 1_565
H66 F11 2.6600 no . 2_464
H66 C66 3.4485 no . .
H66 H15 3.4346 no . 2_465
H66 H51 2.9686 no . .
H67 C1 3.2676 no . 2_465
H67 C2 3.4219 no . 2_465
H67 C3 3.4830 no . 2_465
H67 C4 3.3051 no . 2_465
H67 C5 3.1442 no . 2_465
H67 C6 3.1879 no . 2_465
H67 C128 3.5843 no . 1_565
H67 H3 3.5370 no . 2_465
H67 H99 2.7501 no . 1_565
H68 C15 3.5850 no . 1_556
H68 C16 3.5684 no . 1_556
H68 H10 2.9661 no . 1_556
H68 H11 2.9315 no . 1_556
H68 H111 2.9820 no . 2_455
H68 H116 3.1804 no . 2_455
H69 F20 3.1965 no . .
H69 C118 3.3986 no . 2_455
H69 C119 3.1671 no . 2_455
H69 C120 3.1134 no . 2_455
H69 C121 3.2262 no . 2_455
H69 C122 3.4692 no . 2_455
H69 C123 3.5500 no . 2_455
H69 H57 3.5795 no . .
H69 H91 3.5701 no . 2_455
H69 H92 3.5267 no . 2_455
H69 H116 3.1635 no . 2_455
H70 Cl2 3.2778 no . .
H70 N10 3.0913 no . 2_455
H70 C117 3.5011 no . 2_455
H70 C118 3.0488 no . 2_455
H70 C123 3.2845 no . 2_455
H70 H47 3.3963 no . 1_455
H70 H48 2.8559 no . 1_455
H70 H94 3.1865 no . 2_455
H71 Cl2 2.7294 no . .
H71 F9 3.1960 no . 1_455
H71 C52 3.5194 no . 1_455
H71 H39 2.9194 no . 1_455
H71 H40 3.4687 no . 1_455
H71 H48 3.4394 no . 1_455
H71 H85 3.5372 no . 1_556
H72 F8 3.1884 no . 1_455
H72 F9 2.7918 no . 1_455
H72 H7 3.4648 no . 2_465
H72 H40 2.9814 no . 1_455
H72 H85 3.1004 no . 1_556
H73 F9 3.4392 no . 1_455
H73 F10 2.8226 no . 1_455
H73 C109 3.2565 no . 1_556
H73 H4 2.9118 no . 2_465
H73 H5 3.2572 no . 2_465
H73 H85 2.4389 no . 1_556
H74 F10 3.4994 no . 1_455
H74 C22 3.5750 no . 2_466
H74 C23 3.4785 no . 2_466
H74 C34 3.5538 no . 2_465
H74 C109 3.5565 no . 1_556
H74 C110 3.5948 no . 1_556
H74 H5 2.9698 no . 2_465
H74 H16 3.1125 no . 2_466
H74 H17 2.8840 no . 2_466
H74 H85 3.2555 no . 1_556
H74 H86 3.3162 no . 1_556
H75 C35 3.4963 no . 2_465
H75 C36 3.1065 no . 2_465
H75 C37 3.3255 no . 2_465
H75 H9 3.4471 no . 1_556
H75 H28 3.2374 no . 2_465
H75 H29 3.5721 no . 2_465
H75 H110 3.2243 no . 2_455
H76 F1 3.2836 no . 2_465
H76 F3 3.5697 no . 2_465
H76 F5 3.0441 no . 2_465
H76 N1 3.5466 no . 1_556
H76 C5 3.0716 no . 1_556
H76 C6 3.3963 no . 1_556
H76 C13 3.1056 no . 1_556
H76 H3 2.9021 no . 1_556
H76 H8 2.5714 no . 1_556
H76 H9 2.9454 no . 1_556
H76 H110 2.9526 no . 2_455
H77 F1 2.6610 no . 2_465
H77 C4 3.5539 no . 1_556
H77 H10 3.2336 no . 1_556
H78 Sb1 3.5118 no . 1_455
H78 F2 2.7907 no . 1_455
H78 F4 2.3728 no . 1_455
H78 C129 3.3877 no . 2_454
H78 C130 3.5763 no . 2_454
H78 H42 3.3366 no . 1_455
H78 H100 3.2536 no . 2_454
H79 F4 3.4615 no . 1_455
H79 F23 2.6987 no . 2_454
H79 C130 3.3681 no . 2_454
H79 H23 2.9928 no . 1_455
H79 H101 2.8239 no . 2_454
H80 F23 2.8259 no . 2_454
H80 F24 2.6918 no . 2_454
H80 C50 3.4322 no . 2_454
H80 H33 3.5757 no . 2_454
H80 H36 3.4818 no . 2_454
H80 H37 2.7563 no . 2_454
H80 H38 3.5720 no . 2_454
H80 H55 3.2953 no . .
H80 H103 3.5922 no . .
H80 H104 3.0302 no . .
H81 F13 2.7046 no . .
H81 F14 3.1739 no . .
H81 C50 2.8293 no . 2_454
H81 H36 2.6047 no . 2_454
H81 H37 2.8311 no . 2_454
H81 H38 2.5731 no . 2_454
H81 H54 3.0919 no . .
H81 H55 3.5902 no . .
H81 H104 3.5269 no . .
H82 S4 3.3985 no . 2_454
H82 F13 2.9473 no . .
H82 F15 3.1590 no . .
H82 H49 3.0425 no . .
H82 H54 2.8801 no . .
H83 F2 2.9103 no . 1_455
H83 C126 3.5187 no . 2_454
H83 C127 3.2146 no . 2_454
H83 C128 3.2243 no . 2_454
H83 C129 3.5118 no . 2_454
H83 H18 3.5721 no . 2_465
H83 H88 2.8698 no . 2_454
H83 H98 3.5151 no . 2_454
H83 H99 3.5572 no . 2_454
H84 F9 2.7227 no . 1_454
H84 F11 3.4105 no . 1_454
H84 C126 3.2946 no . 2_454
H84 C127 3.0762 no . 2_454
H84 H17 3.4760 no . 2_465
H84 H88 3.3719 no . 2_454
H84 H97 3.2493 no . 2_454
H84 H98 2.8390 no . 2_454
H85 F9 2.9934 no . 1_454
H85 C92 3.4038 no . 1_554
H85 C93 3.1224 no . 1_554
H85 C95 2.9240 no . 1_554
H85 C96 3.3871 no . 1_554
H85 H17 3.3022 no . 2_465
H85 H71 3.5372 no . 1_554
H85 H72 3.1004 no . 1_554
H85 H73 2.4389 no . 1_554
H85 H74 3.2555 no . 1_554
H86 C95 3.4729 no . 1_554
H86 C96 3.3175 no . 1_554
H86 C140 3.4290 no . 2_454
H86 C141 3.0256 no . 2_454
H86 C142 3.2979 no . 2_454
H86 H17 3.5293 no . 2_465
H86 H74 3.3162 no . 1_554
H86 H93 3.0000 no . 2_454
H86 H110 3.1020 no . 2_454
H86 H111 3.5446 no . 2_454
H87 C139 3.5162 no . 2_454
H87 C140 3.5420 no . 2_454
H87 H50 2.9710 no . .
H87 H93 3.2899 no . 2_454
H88 C100 3.5601 no . 2_555
H88 C101 3.5257 no . 2_555
H88 C107 3.0775 no . 2_555
H88 C108 3.3754 no . 2_555
H88 H83 2.8698 no . 2_555
H88 H84 3.3719 no . 2_555
H89 F14 2.9330 no . .
H89 F16 2.9053 no . .
H89 F17 3.4622 no . .
H89 C45 3.3425 no . .
H89 C46 3.5284 no . .
H89 H33 3.1073 no . .
H89 H34 3.4445 no . .
H89 H117 2.8411 no . 2_554
H90 F16 2.9895 no . .
H90 F17 2.3826 no . .
H90 N4 3.5148 no . .
H90 C44 3.3671 no . .
H90 C45 3.4009 no . .
H90 H33 3.4244 no . .
H91 F21 2.6393 no . 2_554
H91 F22 3.3820 no . 2_554
H91 C41 3.2268 no . .
H91 C42 3.4501 no . .
H91 H31 3.1666 no . .
H91 H32 3.5086 no . .
H91 H44 3.0897 no . .
H91 H69 3.5701 no . 2_554
H92 F22 2.6571 no . 2_554
H92 C58 3.1962 no . .
H92 C59 3.2570 no . .
H92 H31 3.4444 no . .
H92 H44 2.8125 no . .
H92 H45 2.9447 no . .
H92 H69 3.5267 no . 2_554
H93 C110 3.1676 no . 2_555
H93 C111 3.3456 no . 2_555
H93 H86 3.0000 no . 2_555
H93 H87 3.2899 no . 2_555
H94 F21 2.8679 no . 2_554
H94 C28 3.5652 no . .
H94 C29 3.4684 no . .
H94 C61 3.2294 no . 2_454
H94 H21 3.0601 no . .
H94 H22 2.8521 no . .
H94 H47 2.5407 no . 2_454
H94 H70 3.1865 no . 2_554
H95 F17 2.7648 no . .
H95 C28 3.2811 no . .
H95 H21 2.5684 no . .
H95 H22 3.5090 no . .
H96 F21 3.5935 no . 2_554
H96 C28 3.2600 no . .
H96 C29 3.2964 no . .
H96 C38 3.2596 no . .
H96 C39 3.5914 no . .
H96 C41 3.3665 no . .
H96 C42 3.0130 no . .
H96 C43 3.0038 no . .
H96 H21 2.9417 no . .
H96 H22 2.9979 no . .
H96 H32 3.3143 no . .
H97 Cl1 3.0197 no . 2_554
H97 Cl2 3.3665 no . 2_554
H97 C149 3.1708 no . 2_554
H97 H84 3.2493 no . 2_555
H97 H117 2.8735 no . 2_554
H98 F11 2.8386 no . 2_454
H98 H83 3.5151 no . 2_555
H98 H84 2.8390 no . 2_555
H99 F2 3.4278 no . 2_455
H99 F6 2.7542 no . 2_455
H99 C87 3.4022 no . 1_545
H99 H61 3.4122 no . 1_545
H99 H65 3.2885 no . 1_545
H99 H67 2.7501 no . 1_545
H99 H83 3.5572 no . 2_555
H100 S1 3.5225 no . 2_455
H100 F2 3.5844 no . 2_455
H100 F4 2.6307 no . 2_455
H100 F6 2.8076 no . 2_455
H100 H6 3.3688 no . 2_455
H100 H78 3.2536 no . 2_555
H100 H113 3.3446 no . 1_455
H101 C102 3.3533 no . 2_555
H101 C145 3.4735 no . 1_455
H101 C146 3.3534 no . 1_455
H101 H79 2.8239 no . 2_555
H101 H113 2.9425 no . 1_455
H101 H114 2.7146 no . 1_455
H102 Cl1 3.0689 no . 2_554
H102 C149 3.1018 no . 2_554
H102 H114 3.0789 no . 1_455
H102 H115 3.4798 no . 1_455
H102 H117 2.4484 no . 2_554
H103 F24 2.7238 no . 2_454
H103 C50 3.5098 no . 2_454
H103 H12 3.4378 no . 2_455
H103 H36 2.9157 no . 2_454
H103 H37 3.2701 no . 2_454
H103 H80 3.5922 no . .
H103 H114 3.4957 no . 1_455
H103 H115 3.0535 no . 1_455
H104 F22 3.4791 no . 2_454
H104 F24 3.4425 no . 2_454
H104 C59 3.4157 no . 1_455
H104 C71 3.1679 no . .
H104 C103 3.5017 no . .
H104 H45 3.0476 no . 1_455
H104 H55 2.8613 no . .
H104 H80 3.0302 no . .
H104 H81 3.5269 no . .
H105 F19 2.8393 no . .
H105 C59 3.5598 no . 1_455
H105 C60 3.3181 no . 1_455
H105 C69 3.4661 no . .
H105 C70 3.2401 no . .
H105 C71 2.9715 no . .
H105 C72 2.9395 no . .
H105 C73 3.1595 no . .
H105 C74 3.4394 no . .
H105 H34 2.8967 no . .
H105 H45 3.5321 no . 1_455
H105 H46 3.1013 no . 1_455
H105 H55 3.3567 no . .
H105 H56 3.3331 no . .
H106 F19 2.5968 no . .
H106 C46 3.4990 no . .
H106 H33 3.0870 no . .
H106 H34 2.8300 no . .
H107 F15 2.5623 no . 2_555
H107 F18 2.7992 no . 2_555
H107 C27 3.4104 no . 2_555
H107 H20 2.8480 no . 2_555
H108 F15 3.4913 no . 2_555
H108 C10 3.5446 no . 2_555
H108 C64 3.5479 no . 2_555
H108 C65 3.0049 no . 2_555
H108 H20 3.4848 no . 2_555
H108 H25 2.7490 no . 2_555
H108 H49 3.4711 no . 2_555
H108 H50 2.4473 no . 2_555
H109 F8 3.1986 no . 1_545
H109 F10 3.4429 no . 1_545
H109 F12 2.6566 no . 1_545
H109 C8 3.3853 no . 2_555
H109 H4 3.4979 no . 2_555
H109 H9 3.2290 no . 2_555
H109 H50 3.2893 no . 2_555
H110 N1 3.3024 no . 2_555
H110 C7 3.5423 no . 2_555
H110 C13 3.4953 no . 2_555
H110 C97 3.0166 no . 2_554
H110 C98 2.8462 no . 2_554
H110 C99 3.3465 no . 2_554
H110 H9 2.9133 no . 2_555
H110 H75 3.2243 no . 2_554
H110 H76 2.9526 no . 2_554
H110 H86 3.1020 no . 2_555
H111 S1 3.5749 no . 2_555
H111 C89 3.4684 no . 2_554
H111 H68 2.9820 no . 2_554
H111 H86 3.5446 no . 2_555
H112 F18 3.1740 no . 2_555
H112 C11 3.4797 no . 2_555
H112 C27 3.0840 no . 2_555
H112 C28 3.0071 no . 2_555
H112 C29 3.5333 no . 2_555
H112 H6 2.7528 no . 2_555
H112 H20 3.2837 no . 2_555
H112 H21 3.1462 no . 2_555
H113 C29 3.2247 no . 2_555
H113 C30 3.2468 no . 2_555
H113 C60 3.5655 no . .
H113 C130 3.4397 no . 1_655
H113 H6 3.0659 no . 2_555
H113 H22 3.4177 no . 2_555
H113 H23 3.4527 no . 2_555
H113 H45 3.4629 no . .
H113 H46 2.8676 no . .
H113 H100 3.3446 no . 1_655
H113 H101 2.9425 no . 1_655
H114 N11 3.4921 no . 1_655
H114 C125 3.1826 no . 1_655
H114 C129 3.3907 no . 1_655
H114 C130 2.8115 no . 1_655
H114 C131 2.8422 no . 1_655
H114 C132 2.7461 no . 1_655
H114 C133 3.0414 no . 1_655
H114 C134 3.4086 no . 1_655
H114 C135 3.4851 no . 1_655
H114 C136 3.1979 no . 1_655
H114 H45 3.3587 no . .
H114 H101 2.7146 no . 1_655
H114 H102 3.0789 no . 1_655
H114 H103 3.4957 no . 1_655
H115 F22 3.4728 no . 2_554
H115 C16 3.1707 no . 2_555
H115 C17 3.0966 no . 2_555
H115 C132 3.4944 no . 1_655
H115 C133 3.2633 no . 1_655
H115 H1 3.3475 no . 2_555
H115 H11 3.3112 no . 2_555
H115 H12 3.1959 no . 2_555
H115 H102 3.4798 no . 1_655
H115 H103 3.0535 no . 1_655
H116 F20 3.3184 no . 2_554
H116 F22 3.4068 no . 2_554
H116 C16 3.3202 no . 2_555
H116 H11 2.9176 no . 2_555
H116 H68 3.1804 no . 2_554
H116 H69 3.1635 no . 2_554
H117 F16 3.0276 no . 2_455
H117 N11 2.9012 no . 2_455
H117 C114 2.8520 no . 2_455
H117 C115 2.8195 no . 2_455
H117 C116 3.5772 no . 2_455
H117 C126 3.5476 no . 2_455
H117 C131 3.0855 no . 2_455
H117 C132 2.8528 no . 2_455
H117 H89 2.8411 no . 2_455
H117 H97 2.8735 no . 2_455
H117 H102 2.4484 no . 2_455
H118 F16 2.5882 no . 2_455
H118 C38 3.4068 no . 1_455
H118 C39 3.3844 no . 1_455
H118 C40 3.0445 no . 1_455
H118 C41 2.7234 no . 1_455
H118 C42 2.7740 no . 1_455
H118 C43 3.1178 no . 1_455
H118 H31 3.0737 no . 1_455
H118 H32 3.1738 no . 1_455
H118 H36 3.5642 no . 1_455

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

#==============================================================================
# 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_1b_PTZ_AZP2
_database_code_depnum_ccdc_archive 'CCDC 1572170'
_audit_update_record             
;
2017-09-01 deposited with the CCDC.
2017-12-05 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C47 H37 N3 S'
_chemical_formula_moiety         'C47 H37 N3 S'
_chemical_formula_weight         675.89
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   14.182(11)
_cell_length_b                   13.573(11)
_cell_length_c                   18.170(15)
_cell_angle_alpha                90.0000
_cell_angle_beta                 96.605(8)
_cell_angle_gamma                90.0000
_cell_volume                     3474(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8588
_cell_measurement_theta_min      4.12
_cell_measurement_theta_max      27.49
_cell_measurement_temperature    150(2)
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1424.00
_exptl_absorpt_coefficient_mu    0.133
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.851
_exptl_absorpt_correction_T_max  0.993

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

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            34899
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         4.118
_diffrn_reflns_theta_full        27.46
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max ?
_diffrn_reflns_Laue_measured_fraction_full ?
_diffrn_reflns_point_group_measured_fraction_max ?
_diffrn_reflns_point_group_measured_fraction_full ?
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_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             7867
_reflns_number_gt                6172
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          ?
_refine_ls_R_factor_gt           0.0549
_refine_ls_wR_factor_ref         0.1427
_refine_ls_wR_factor_gt          ?
_refine_ls_number_restraints     ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         7867
_refine_ls_number_parameters     497
_refine_ls_goodness_of_fit_ref   1.313
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[0.0010Fo² + 1.0000σ(Fo²)]/(4Fo²)'
_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         0.597
_refine_diff_density_min         -0.328
_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)
;
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)
;

#==============================================================================
# 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
S1 S 0.31105(3) 1.03920(3) 0.68611(2) 0.02979(12) Uani 1 4 d . . .
N1 N 0.16664(9) 0.88355(10) 0.71150(8) 0.0297(4) Uani 1 4 d . . .
N2 N 0.51775(10) 0.74359(10) 0.63191(8) 0.0304(4) Uani 1 4 d . . .
N3 N 0.02344(10) 1.22814(10) 0.55897(9) 0.0338(4) Uani 1 4 d . . .
C1 C 0.32607(11) 0.91153(12) 0.67702(9) 0.0256(4) Uani 1 4 d . . .
C2 C 0.41164(11) 0.87755(11) 0.65605(9) 0.0249(4) Uani 1 4 d . . .
C3 C 0.43161(11) 0.77701(12) 0.65460(9) 0.0259(4) Uani 1 4 d . . .
C4 C 0.36397(12) 0.71225(12) 0.67726(9) 0.0291(4) Uani 1 4 d . . .
C5 C 0.27770(12) 0.74631(12) 0.69570(9) 0.0292(4) Uani 1 4 d . . .
C6 C 0.25582(11) 0.84645(12) 0.69462(9) 0.0258(4) Uani 1 4 d . . .
C7 C 0.12820(12) 0.96983(11) 0.67478(9) 0.0269(4) Uani 1 4 d . . .
C8 C 0.03137(12) 0.98675(13) 0.65876(10) 0.0347(5) Uani 1 4 d . . .
C9 C -0.00336(13) 1.07113(13) 0.62233(10) 0.0346(5) Uani 1 4 d . . .
C10 C 0.05692(12) 1.14250(12) 0.59859(9) 0.0297(4) Uani 1 4 d . . .
C11 C 0.15451(12) 1.12755(12) 0.61699(9) 0.0293(4) Uani 1 4 d . . .
C12 C 0.18857(12) 1.04455(11) 0.65555(9) 0.0263(4) Uani 1 4 d . . .
C13 C 0.10154(11) 0.81351(12) 0.73749(10) 0.0288(4) Uani 1 4 d . . .
C14 C 0.04285(13) 0.75475(13) 0.68905(10) 0.0358(5) Uani 1 4 d . . .
C15 C -0.01890(13) 0.68914(13) 0.71663(11) 0.0393(5) Uani 1 4 d . . .
C16 C -0.02351(12) 0.67937(13) 0.79241(11) 0.0373(5) Uani 1 4 d . . .
C17 C 0.03705(13) 0.73693(13) 0.83955(11) 0.0386(5) Uani 1 4 d . . .
C18 C 0.09906(13) 0.80336(12) 0.81290(10) 0.0329(5) Uani 1 4 d . . .
C19 C -0.09124(14) 0.60843(15) 0.82261(14) 0.0544(7) Uani 1 4 d . . .
C20 C 0.58616(12) 0.81042(12) 0.60851(9) 0.0286(4) Uani 1 4 d . . .
C21 C 0.56190(13) 0.86082(13) 0.54205(10) 0.0353(5) Uani 1 4 d . . .
C22 C 0.62498(15) 0.92365(14) 0.51360(11) 0.0421(5) Uani 1 4 d . . .
C23 C 0.71502(15) 0.93640(14) 0.55098(12) 0.0442(6) Uani 1 4 d . . .
C24 C 0.73893(13) 0.88690(13) 0.61612(11) 0.0381(5) Uani 1 4 d . . .
C25 C 0.67609(12) 0.82391(12) 0.64749(10) 0.0305(4) Uani 1 4 d . . .
C26 C 0.71250(13) 0.77495(14) 0.72041(11) 0.0396(5) Uani 1 4 d . . .
C27 C 0.64780(13) 0.70352(14) 0.75473(10) 0.0374(5) Uani 1 4 d . . .
C28 C 0.61269(12) 0.62156(13) 0.70411(9) 0.0311(4) Uani 1 4 d . . .
C29 C 0.64190(13) 0.52423(13) 0.71399(11) 0.0379(5) Uani 1 4 d . . .
C30 C 0.60354(13) 0.45090(13) 0.66723(12) 0.0405(5) Uani 1 4 d . . .
C31 C 0.53680(14) 0.47330(13) 0.60821(11) 0.0394(5) Uani 1 4 d . . .
C32 C 0.50865(13) 0.57011(13) 0.59619(10) 0.0353(5) Uani 1 4 d . . .
C33 C 0.54652(12) 0.64306(12) 0.64364(9) 0.0285(4) Uani 1 4 d . . .
C34 C 0.09108(12) 1.30190(12) 0.54381(10) 0.0331(5) Uani 1 4 d . . .
C35 C 0.14505(14) 1.28833(15) 0.48558(12) 0.0429(6) Uani 1 4 d . . .
C36 C 0.21596(15) 1.35471(17) 0.47400(13) 0.0530(7) Uani 1 4 d . . .
C37 C 0.23209(16) 1.43471(17) 0.51960(14) 0.0564(7) Uani 1 4 d . . .
C38 C 0.17623(16) 1.45062(15) 0.57732(14) 0.0536(7) Uani 1 4 d . . .
C39 C 0.10527(13) 1.38317(14) 0.59002(11) 0.0394(5) Uani 1 4 d . . .
C40 C 0.04484(15) 1.39342(16) 0.65265(11) 0.0492(6) Uani 1 4 d . . .
C41 C -0.05839(15) 1.41207(15) 0.62572(12) 0.0487(6) Uani 1 4 d . . .
C42 C -0.11360(13) 1.33288(13) 0.58162(10) 0.0350(5) Uani 1 4 d . . .
C43 C -0.21245(14) 1.34458(15) 0.57071(12) 0.0442(6) Uani 1 4 d . . .
C44 C -0.27125(15) 1.27974(16) 0.53070(12) 0.0480(6) Uani 1 4 d . . .
C45 C -0.23326(14) 1.20078(16) 0.49689(11) 0.0448(6) Uani 1 4 d . . .
C46 C -0.13659(14) 1.18745(14) 0.50581(10) 0.0379(5) Uani 1 4 d . . .
C47 C -0.07588(12) 1.25072(12) 0.54919(9) 0.0299(4) Uani 1 4 d . . .
H1 H 0.45621 0.92257 0.6429 0.0296 Uiso 1 4 calc R . .
H2 H 0.37737 0.64519 0.67986 0.0350 Uiso 1 4 calc R . .
H3 H 0.23316 0.70157 0.70931 0.0348 Uiso 1 4 calc R . .
H4 H -0.01104 0.93988 0.67265 0.0425 Uiso 1 4 calc R . .
H5 H -0.0686 1.08063 0.61321 0.0422 Uiso 1 4 calc R . .
H6 H 0.19714 1.17416 0.60307 0.0352 Uiso 1 4 calc R . .
H7 H 0.04571 0.75974 0.63831 0.0432 Uiso 1 4 calc R . .
H8 H -0.05851 0.65062 0.68395 0.0469 Uiso 1 4 calc R . .
H9 H 0.03586 0.73053 0.89039 0.0477 Uiso 1 4 calc R . .
H10 H 0.13934 0.84122 0.84557 0.0400 Uiso 1 4 calc R . .
H11 H -0.14949 0.64181 0.82879 0.0672 Uiso 1 4 calc R . .
H12 H -0.10405 0.55452 0.78873 0.0670 Uiso 1 4 calc R . .
H13 H -0.06333 0.58372 0.86964 0.0668 Uiso 1 4 calc R . .
H14 H 0.5018 0.85164 0.5166 0.0427 Uiso 1 4 calc R . .
H15 H 0.60743 0.95748 0.46965 0.0519 Uiso 1 4 calc R . .
H16 H 0.75846 0.97815 0.53224 0.0550 Uiso 1 4 calc R . .
H17 H 0.79969 0.89494 0.64066 0.0468 Uiso 1 4 calc R . .
H18 H 0.72948 0.82803 0.75516 0.0476 Uiso 1 4 calc R . .
H19 H 0.76925 0.73914 0.71142 0.0475 Uiso 1 4 calc R . .
H20 H 0.68083 0.674 0.79902 0.0449 Uiso 1 4 calc R . .
H21 H 0.59226 0.73849 0.76745 0.0448 Uiso 1 4 calc R . .
H22 H 0.68789 0.50852 0.75291 0.0451 Uiso 1 4 calc R . .
H23 H 0.6232 0.38604 0.67532 0.0498 Uiso 1 4 calc R . .
H24 H 0.51053 0.42349 0.57721 0.0477 Uiso 1 4 calc R . .
H25 H 0.46474 0.58642 0.55602 0.0421 Uiso 1 4 calc R . .
H26 H 0.1327 1.23471 0.45408 0.0522 Uiso 1 4 calc R . .
H27 H 0.25275 1.34492 0.43544 0.0650 Uiso 1 4 calc R . .
H28 H 0.28044 1.47874 0.51244 0.0677 Uiso 1 4 calc R . .
H29 H 0.1861 1.50582 0.60755 0.0635 Uiso 1 4 calc R . .
H30 H 0.06935 1.44771 0.68391 0.0580 Uiso 1 4 calc R . .
H31 H 0.04945 1.33284 0.68116 0.0585 Uiso 1 4 calc R . .
H32 H -0.0914 1.42489 0.66862 0.0592 Uiso 1 4 calc R . .
H33 H -0.06108 1.47021 0.59451 0.0596 Uiso 1 4 calc R . .
H34 H -0.23903 1.39883 0.59184 0.0539 Uiso 1 4 calc R . .
H35 H -0.33665 1.28887 0.5262 0.0574 Uiso 1 4 calc R . .
H36 H -0.27268 1.15714 0.46839 0.0526 Uiso 1 4 calc R . .
H37 H -0.11063 1.13476 0.48234 0.0457 Uiso 1 4 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_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
S1 C1 1.756(2) yes . .
S1 C12 1.763(2) yes . .
N1 C6 1.427(2) yes . .
N1 C7 1.425(2) yes . .
N1 C13 1.442(2) yes . .
N2 C3 1.409(2) yes . .
N2 C20 1.428(2) yes . .
N2 C33 1.433(2) yes . .
N3 C10 1.420(2) yes . .
N3 C34 1.435(2) yes . .
N3 C47 1.432(2) yes . .
C1 C2 1.392(2) yes . .
C1 C6 1.396(2) yes . .
C2 C3 1.395(2) yes . .
C3 C4 1.398(2) yes . .
C4 C5 1.385(3) yes . .
C5 C6 1.394(3) yes . .
C7 C8 1.390(3) yes . .
C7 C12 1.397(2) yes . .
C8 C9 1.385(3) yes . .
C9 C10 1.393(3) yes . .
C10 C11 1.401(3) yes . .
C11 C12 1.384(2) yes . .
C13 C14 1.391(2) yes . .
C13 C18 1.382(3) yes . .
C14 C15 1.383(3) yes . .
C15 C16 1.392(3) yes . .
C16 C17 1.383(3) yes . .
C16 C19 1.507(3) yes . .
C17 C18 1.385(3) yes . .
C20 C21 1.396(3) yes . .
C20 C25 1.398(2) yes . .
C21 C22 1.379(3) yes . .
C22 C23 1.386(3) yes . .
C23 C24 1.369(3) yes . .
C24 C25 1.402(3) yes . .
C25 C26 1.519(3) yes . .
C26 C27 1.517(3) yes . .
C27 C28 1.492(3) yes . .
C28 C29 1.390(3) yes . .
C28 C33 1.391(2) yes . .
C29 C30 1.379(3) yes . .
C30 C31 1.380(3) yes . .
C31 C32 1.383(3) yes . .
C32 C33 1.380(2) yes . .
C34 C35 1.388(3) yes . .
C34 C39 1.387(3) yes . .
C35 C36 1.384(3) yes . .
C36 C37 1.369(3) yes . .
C37 C38 1.402(4) yes . .
C38 C39 1.399(3) yes . .
C39 C40 1.508(3) yes . .
C40 C41 1.511(3) yes . .
C41 C42 1.505(3) yes . .
C42 C43 1.402(3) yes . .
C42 C47 1.396(3) yes . .
C43 C44 1.363(3) yes . .
C44 C45 1.376(3) yes . .
C45 C46 1.374(3) yes . .
C46 C47 1.394(3) yes . .
C2 H1 0.930 no . .
C4 H2 0.930 no . .
C5 H3 0.930 no . .
C8 H4 0.930 no . .
C9 H5 0.930 no . .
C11 H6 0.930 no . .
C14 H7 0.930 no . .
C15 H8 0.930 no . .
C17 H9 0.930 no . .
C18 H10 0.930 no . .
C19 H11 0.960 no . .
C19 H12 0.960 no . .
C19 H13 0.960 no . .
C21 H14 0.930 no . .
C22 H15 0.930 no . .
C23 H16 0.930 no . .
C24 H17 0.930 no . .
C26 H18 0.970 no . .
C26 H19 0.970 no . .
C27 H20 0.970 no . .
C27 H21 0.970 no . .
C29 H22 0.930 no . .
C30 H23 0.930 no . .
C31 H24 0.930 no . .
C32 H25 0.930 no . .
C35 H26 0.930 no . .
C36 H27 0.930 no . .
C37 H28 0.930 no . .
C38 H29 0.930 no . .
C40 H30 0.970 no . .
C40 H31 0.970 no . .
C41 H32 0.970 no . .
C41 H33 0.970 no . .
C43 H34 0.930 no . .
C44 H35 0.930 no . .
C45 H36 0.930 no . .
C46 H37 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
C1 S1 C12 97.86(7) yes . . .
C6 N1 C7 119.35(14) yes . . .
C6 N1 C13 117.03(14) yes . . .
C7 N1 C13 118.05(14) yes . . .
C3 N2 C20 121.62(14) yes . . .
C3 N2 C33 120.32(14) yes . . .
C20 N2 C33 117.22(15) yes . . .
C10 N3 C34 118.46(14) yes . . .
C10 N3 C47 120.31(14) yes . . .
C34 N3 C47 119.76(14) yes . . .
S1 C1 C2 118.15(12) yes . . .
S1 C1 C6 120.36(13) yes . . .
C2 C1 C6 121.39(16) yes . . .
C1 C2 C3 120.99(15) yes . . .
N2 C3 C2 120.37(15) yes . . .
N2 C3 C4 122.11(15) yes . . .
C2 C3 C4 117.52(16) yes . . .
C3 C4 C5 121.12(16) yes . . .
C4 C5 C6 121.58(16) yes . . .
N1 C6 C1 119.97(15) yes . . .
N1 C6 C5 122.85(15) yes . . .
C1 C6 C5 117.18(16) yes . . .
N1 C7 C8 123.34(15) yes . . .
N1 C7 C12 120.08(15) yes . . .
C8 C7 C12 116.54(15) yes . . .
C7 C8 C9 121.69(16) yes . . .
C8 C9 C10 121.74(17) yes . . .
N3 C10 C9 123.02(16) yes . . .
N3 C10 C11 120.21(15) yes . . .
C9 C10 C11 116.75(15) yes . . .
C10 C11 C12 121.10(16) yes . . .
S1 C12 C7 120.07(12) yes . . .
S1 C12 C11 117.82(13) yes . . .
C7 C12 C11 121.95(16) yes . . .
N1 C13 C14 121.99(17) yes . . .
N1 C13 C18 118.74(14) yes . . .
C14 C13 C18 119.26(16) yes . . .
C13 C14 C15 119.85(18) yes . . .
C14 C15 C16 121.57(17) yes . . .
C15 C16 C17 117.53(17) yes . . .
C15 C16 C19 121.68(17) yes . . .
C17 C16 C19 120.78(19) yes . . .
C16 C17 C18 121.68(19) yes . . .
C13 C18 C17 120.08(16) yes . . .
N2 C20 C21 117.42(15) yes . . .
N2 C20 C25 122.94(15) yes . . .
C21 C20 C25 119.59(16) yes . . .
C20 C21 C22 121.43(17) yes . . .
C21 C22 C23 119.62(18) yes . . .
C22 C23 C24 119.00(19) yes . . .
C23 C24 C25 123.00(17) yes . . .
C20 C25 C24 117.34(16) yes . . .
C20 C25 C26 125.70(16) yes . . .
C24 C25 C26 116.95(16) yes . . .
C25 C26 C27 118.50(15) yes . . .
C26 C27 C28 113.44(16) yes . . .
C27 C28 C29 123.76(16) yes . . .
C27 C28 C33 118.51(16) yes . . .
C29 C28 C33 117.73(16) yes . . .
C28 C29 C30 121.05(17) yes . . .
C29 C30 C31 120.42(17) yes . . .
C30 C31 C32 119.45(17) yes . . .
C31 C32 C33 119.88(17) yes . . .
N2 C33 C28 118.15(14) yes . . .
N2 C33 C32 120.42(15) yes . . .
C28 C33 C32 121.42(16) yes . . .
N3 C34 C35 119.56(16) yes . . .
N3 C34 C39 119.50(17) yes . . .
C35 C34 C39 120.85(17) yes . . .
C34 C35 C36 120.24(19) yes . . .
C35 C36 C37 119.9(2) yes . . .
C36 C37 C38 120.4(2) yes . . .
C37 C38 C39 120.1(2) yes . . .
C34 C39 C38 118.53(19) yes . . .
C34 C39 C40 118.35(17) yes . . .
C38 C39 C40 123.11(19) yes . . .
C39 C40 C41 112.63(17) yes . . .
C40 C41 C42 118.56(18) yes . . .
C41 C42 C43 116.41(17) yes . . .
C41 C42 C47 126.43(17) yes . . .
C43 C42 C47 117.14(16) yes . . .
C42 C43 C44 122.86(19) yes . . .
C43 C44 C45 119.6(2) yes . . .
C44 C45 C46 119.12(19) yes . . .
C45 C46 C47 121.91(18) yes . . .
N3 C47 C42 122.52(15) yes . . .
N3 C47 C46 118.22(16) yes . . .
C42 C47 C46 119.27(17) yes . . .
C1 C2 H1 119.501 no . . .
C3 C2 H1 119.514 no . . .
C3 C4 H2 119.170 no . . .
C5 C4 H2 119.710 no . . .
C4 C5 H3 119.500 no . . .
C6 C5 H3 118.921 no . . .
C7 C8 H4 118.972 no . . .
C9 C8 H4 119.333 no . . .
C8 C9 H5 119.455 no . . .
C10 C9 H5 118.807 no . . .
C10 C11 H6 119.467 no . . .
C12 C11 H6 119.436 no . . .
C13 C14 H7 119.628 no . . .
C15 C14 H7 120.521 no . . .
C14 C15 H8 119.466 no . . .
C16 C15 H8 118.967 no . . .
C16 C17 H9 118.787 no . . .
C18 C17 H9 119.528 no . . .
C13 C18 H10 119.613 no . . .
C17 C18 H10 120.307 no . . .
C16 C19 H11 109.515 no . . .
C16 C19 H12 109.570 no . . .
C16 C19 H13 109.418 no . . .
H11 C19 H12 109.439 no . . .
H11 C19 H13 109.451 no . . .
H12 C19 H13 109.435 no . . .
C20 C21 H14 119.009 no . . .
C22 C21 H14 119.565 no . . .
C21 C22 H15 120.414 no . . .
C23 C22 H15 119.966 no . . .
C22 C23 H16 120.548 no . . .
C24 C23 H16 120.455 no . . .
C23 C24 H17 118.720 no . . .
C25 C24 H17 118.276 no . . .
C25 C26 H18 106.078 no . . .
C25 C26 H19 106.127 no . . .
C27 C26 H18 108.885 no . . .
C27 C26 H19 107.560 no . . .
H18 C26 H19 109.461 no . . .
C26 C27 H20 110.350 no . . .
C26 C27 H21 109.344 no . . .
C28 C27 H20 107.369 no . . .
C28 C27 H21 106.808 no . . .
H20 C27 H21 109.410 no . . .
C28 C29 H22 119.254 no . . .
C30 C29 H22 119.697 no . . .
C29 C30 H23 119.731 no . . .
C31 C30 H23 119.846 no . . .
C30 C31 H24 120.107 no . . .
C32 C31 H24 120.443 no . . .
C31 C32 H25 120.333 no . . .
C33 C32 H25 119.781 no . . .
C34 C35 H26 119.458 no . . .
C36 C35 H26 120.299 no . . .
C35 C36 H27 120.124 no . . .
C37 C36 H27 120.007 no . . .
C36 C37 H28 119.974 no . . .
C38 C37 H28 119.662 no . . .
C37 C38 H29 120.419 no . . .
C39 C38 H29 119.470 no . . .
C39 C40 H30 108.393 no . . .
C39 C40 H31 108.398 no . . .
C41 C40 H30 109.330 no . . .
C41 C40 H31 108.560 no . . .
H30 C40 H31 109.489 no . . .
C40 C41 H32 108.003 no . . .
C40 C41 H33 107.289 no . . .
C42 C41 H32 106.635 no . . .
C42 C41 H33 106.657 no . . .
H32 C41 H33 109.493 no . . .
C42 C43 H34 118.518 no . . .
C44 C43 H34 118.626 no . . .
C43 C44 H35 120.231 no . . .
C45 C44 H35 120.161 no . . .
C44 C45 H36 120.240 no . . .
C46 C45 H36 120.637 no . . .
C45 C46 H37 119.305 no . . .
C47 C46 H37 118.788 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 37.86(13) no . . . .
C1 S1 C12 C11 -146.54(12) no . . . .
C12 S1 C1 C2 145.68(12) no . . . .
C12 S1 C1 C6 -37.93(13) no . . . .
C6 N1 C7 C8 148.78(14) no . . . .
C6 N1 C7 C12 -33.8(2) no . . . .
C7 N1 C6 C1 33.8(2) no . . . .
C7 N1 C6 C5 -147.10(13) no . . . .
C6 N1 C13 C14 -82.51(17) no . . . .
C6 N1 C13 C18 96.16(17) no . . . .
C13 N1 C6 C1 -173.01(13) no . . . .
C13 N1 C6 C5 6.1(2) no . . . .
C7 N1 C13 C14 71.05(19) no . . . .
C7 N1 C13 C18 -110.28(15) no . . . .
C13 N1 C7 C8 -4.2(2) no . . . .
C13 N1 C7 C12 173.30(13) no . . . .
C3 N2 C20 C21 -68.11(19) no . . . .
C3 N2 C20 C25 114.46(17) no . . . .
C20 N2 C3 C2 -1.2(2) no . . . .
C20 N2 C3 C4 179.68(12) no . . . .
C3 N2 C33 C28 -99.62(18) no . . . .
C3 N2 C33 C32 79.9(2) no . . . .
C33 N2 C3 C2 168.05(12) no . . . .
C33 N2 C3 C4 -11.1(2) no . . . .
C20 N2 C33 C28 70.08(19) no . . . .
C20 N2 C33 C32 -110.36(17) no . . . .
C33 N2 C20 C21 122.33(15) no . . . .
C33 N2 C20 C25 -55.1(2) no . . . .
C10 N3 C34 C35 79.5(2) no . . . .
C10 N3 C34 C39 -96.96(18) no . . . .
C34 N3 C10 C9 173.65(14) no . . . .
C34 N3 C10 C11 -5.0(2) no . . . .
C10 N3 C47 C42 113.53(17) no . . . .
C10 N3 C47 C46 -66.2(2) no . . . .
C47 N3 C10 C9 7.5(2) no . . . .
C47 N3 C10 C11 -171.14(13) no . . . .
C34 N3 C47 C42 -52.5(2) no . . . .
C34 N3 C47 C46 127.86(16) no . . . .
C47 N3 C34 C35 -114.21(17) no . . . .
C47 N3 C34 C39 69.3(2) no . . . .
S1 C1 C2 C3 173.91(10) no . . . .
S1 C1 C6 N1 7.6(2) no . . . .
S1 C1 C6 C5 -171.60(10) no . . . .
C2 C1 C6 N1 -176.16(13) no . . . .
C2 C1 C6 C5 4.7(2) no . . . .
C6 C1 C2 C3 -2.4(2) no . . . .
C1 C2 C3 N2 178.79(13) no . . . .
C1 C2 C3 C4 -2.0(2) no . . . .
N2 C3 C4 C5 -176.64(13) no . . . .
C2 C3 C4 C5 4.2(2) no . . . .
C3 C4 C5 C6 -2.0(2) no . . . .
C4 C5 C6 N1 178.36(13) no . . . .
C4 C5 C6 C1 -2.5(2) no . . . .
N1 C7 C8 C9 -179.37(14) no . . . .
N1 C7 C12 S1 -7.5(2) no . . . .
N1 C7 C12 C11 177.11(13) no . . . .
C8 C7 C12 S1 170.16(13) no . . . .
C8 C7 C12 C11 -5.3(2) no . . . .
C12 C7 C8 C9 3.1(2) no . . . .
C7 C8 C9 C10 1.3(3) no . . . .
C8 C9 C10 N3 177.85(15) no . . . .
C8 C9 C10 C11 -3.5(2) no . . . .
N3 C10 C11 C12 -179.97(13) no . . . .
C9 C10 C11 C12 1.3(2) no . . . .
C10 C11 C12 S1 -172.38(13) no . . . .
C10 C11 C12 C7 3.1(2) no . . . .
N1 C13 C14 C15 -179.54(13) no . . . .
N1 C13 C18 C17 179.78(13) no . . . .
C14 C13 C18 C17 -1.5(2) no . . . .
C18 C13 C14 C15 1.8(2) no . . . .
C13 C14 C15 C16 -0.6(3) no . . . .
C14 C15 C16 C17 -0.8(3) no . . . .
C14 C15 C16 C19 179.56(15) no . . . .
C15 C16 C17 C18 1.1(3) no . . . .
C19 C16 C17 C18 -179.26(15) no . . . .
C16 C17 C18 C13 0.0(3) no . . . .
N2 C20 C21 C22 -177.26(14) no . . . .
N2 C20 C25 C24 175.93(13) no . . . .
N2 C20 C25 C26 -3.0(3) no . . . .
C21 C20 C25 C24 -1.4(2) no . . . .
C21 C20 C25 C26 179.63(14) no . . . .
C25 C20 C21 C22 0.3(3) no . . . .
C20 C21 C22 C23 0.9(3) no . . . .
C21 C22 C23 C24 -0.8(3) no . . . .
C22 C23 C24 C25 -0.5(3) no . . . .
C23 C24 C25 C20 1.6(3) no . . . .
C23 C24 C25 C26 -179.39(16) no . . . .
C20 C25 C26 C27 1.0(3) no . . . .
C24 C25 C26 C27 -177.89(14) no . . . .
C25 C26 C27 C28 55.5(2) no . . . .
C26 C27 C28 C29 109.45(18) no . . . .
C26 C27 C28 C33 -70.9(2) no . . . .
C27 C28 C29 C30 176.94(15) no . . . .
C27 C28 C33 N2 1.9(2) no . . . .
C27 C28 C33 C32 -177.66(14) no . . . .
C29 C28 C33 N2 -178.45(15) no . . . .
C29 C28 C33 C32 2.0(3) no . . . .
C33 C28 C29 C30 -2.7(3) no . . . .
C28 C29 C30 C31 1.7(3) no . . . .
C29 C30 C31 C32 0.1(3) no . . . .
C30 C31 C32 C33 -0.8(3) no . . . .
C31 C32 C33 N2 -179.83(16) no . . . .
C31 C32 C33 C28 -0.3(3) no . . . .
N3 C34 C35 C36 -174.68(14) no . . . .
N3 C34 C39 C38 175.56(13) no . . . .
N3 C34 C39 C40 -3.1(2) no . . . .
C35 C34 C39 C38 -0.9(3) no . . . .
C35 C34 C39 C40 -179.58(15) no . . . .
C39 C34 C35 C36 1.8(3) no . . . .
C34 C35 C36 C37 -0.8(3) no . . . .
C35 C36 C37 C38 -1.0(3) no . . . .
C36 C37 C38 C39 1.8(3) no . . . .
C37 C38 C39 C34 -0.9(3) no . . . .
C37 C38 C39 C40 177.72(17) no . . . .
C34 C39 C40 C41 -67.3(2) no . . . .
C38 C39 C40 C41 114.1(2) no . . . .
C39 C40 C41 C42 64.8(2) no . . . .
C40 C41 C42 C43 167.53(16) no . . . .
C40 C41 C42 C47 -14.2(3) no . . . .
C41 C42 C43 C44 178.69(17) no . . . .
C41 C42 C47 N3 4.6(3) no . . . .
C41 C42 C47 C46 -175.76(16) no . . . .
C43 C42 C47 N3 -177.15(15) no . . . .
C43 C42 C47 C46 2.5(2) no . . . .
C47 C42 C43 C44 0.2(3) no . . . .
C42 C43 C44 C45 -2.4(3) no . . . .
C43 C44 C45 C46 1.7(3) no . . . .
C44 C45 C46 C47 1.1(3) no . . . .
C45 C46 C47 N3 176.44(16) no . . . .
C45 C46 C47 C42 -3.3(3) 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 3.015(2) no . .
N2 C26 3.062(3) no . .
N2 C27 2.780(3) no . .
N3 C40 2.811(3) no . .
N3 C41 3.062(3) no . .
C1 C4 2.758(3) no . .
C1 C7 2.911(3) no . .
C2 C5 2.760(3) no . .
C2 C20 2.862(3) no . .
C2 C21 3.146(3) no . .
C3 C6 2.837(3) no . .
C3 C21 3.124(3) no . .
C3 C25 3.542(4) no . .
C3 C27 3.524(3) no . .
C3 C28 3.365(3) no . .
C3 C32 3.236(3) no . .
C4 C32 3.286(3) no . .
C4 C33 2.885(3) no . .
C5 C13 2.844(3) no . .
C5 C14 3.321(4) no . .
C5 C18 3.577(3) no . .
C6 C12 2.913(3) no . .
C6 C14 3.257(3) no . .
C6 C18 3.317(3) no . .
C7 C10 2.848(3) no . .
C7 C14 3.182(3) no . .
C7 C18 3.437(3) no . .
C8 C11 2.754(3) no . .
C8 C13 2.870(3) no . .
C8 C14 3.198(3) no . .
C9 C12 2.743(3) no . .
C9 C46 3.102(3) no . .
C9 C47 2.907(3) no . .
C10 C35 3.207(3) no . .
C10 C39 3.345(4) no . .
C10 C40 3.554(4) no . .
C10 C42 3.528(3) no . .
C10 C46 3.111(3) no . .
C11 C34 2.811(3) no . .
C11 C35 3.226(3) no . .
C11 C39 3.562(4) no . .
C13 C16 2.804(3) no . .
C14 C17 2.756(3) no . .
C15 C18 2.755(3) no . .
C20 C23 2.792(3) no . .
C20 C27 3.065(3) no . .
C20 C28 3.095(3) no . .
C20 C32 3.441(3) no . .
C21 C24 2.732(3) no . .
C21 C33 3.505(3) no . .
C22 C25 2.805(3) no . .
C25 C28 3.102(3) no . .
C25 C33 3.062(3) no . .
C26 C29 3.545(4) no . .
C26 C33 3.152(3) no . .
C28 C31 2.795(3) no . .
C29 C32 2.759(3) no . .
C30 C33 2.750(3) no . .
C34 C37 2.765(3) no . .
C34 C41 3.110(3) no . .
C34 C42 3.088(3) no . .
C34 C46 3.578(3) no . .
C35 C38 2.767(3) no . .
C35 C47 3.499(4) no . .
C36 C39 2.796(4) no . .
C38 C41 3.577(4) no . .
C39 C42 3.165(4) no . .
C39 C47 3.153(3) no . .
C40 C47 3.078(3) no . .
C42 C45 2.804(3) no . .
C43 C46 2.718(3) no . .
C44 C47 2.780(3) no . .
S1 C16 3.547(3) no . 2_556
S1 C17 3.506(3) no . 2_556
C1 C40 3.419(3) no . 2_546
C2 C40 3.466(4) no . 2_546
C5 C45 3.557(4) no . 3_576
C6 C45 3.516(4) no . 3_576
C8 C29 3.599(3) no . 2_556
C16 S1 3.547(3) no . 2_546
C17 S1 3.506(3) no . 2_546
C17 C30 3.517(3) no . 2_556
C17 C31 3.538(3) no . 2_556
C18 C30 3.555(3) no . 2_556
C18 C31 3.424(3) no . 2_556
C24 C35 3.532(3) no . 3_676
C27 C42 3.534(3) no . 2_546
C29 C8 3.599(3) no . 2_546
C30 C17 3.517(3) no . 2_546
C30 C18 3.555(3) no . 2_546
C31 C17 3.538(3) no . 2_546
C31 C18 3.424(3) no . 2_546
C35 C24 3.532(3) no . 3_676
C37 C43 3.412(4) no . 3_586
C40 C1 3.419(3) no . 2_556
C40 C2 3.466(4) no . 2_556
C42 C27 3.534(3) no . 2_556
C43 C37 3.412(4) no . 3_586
C45 C5 3.557(4) no . 3_576
C45 C6 3.516(4) no . 3_576
S1 H1 2.7807 no . .
S1 H6 2.7715 no . .
N1 H3 2.6460 no . .
N1 H4 2.6501 no . .
N1 H7 2.6475 no . .
N1 H10 2.5751 no . .
N2 H1 2.5968 no . .
N2 H2 2.6278 no . .
N2 H14 2.5461 no . .
N2 H21 2.5667 no . .
N2 H25 2.6036 no . .
N3 H5 2.6419 no . .
N3 H6 2.6063 no . .
N3 H26 2.5924 no . .
N3 H31 2.6261 no . .
N3 H33 3.5815 no . .
N3 H37 2.5595 no . .
C1 H3 3.2217 no . .
C2 H2 3.2278 no . .
C2 H14 2.9873 no . .
C3 H3 3.2559 no . .
C3 H14 2.9797 no . .
C3 H21 2.9315 no . .
C3 H25 3.2117 no . .
C4 H1 3.2308 no . .
C4 H21 3.4747 no . .
C4 H25 3.2460 no . .
C5 H7 3.3400 no . .
C6 H1 3.2621 no . .
C6 H2 3.2576 no . .
C6 H7 3.2572 no . .
C6 H10 3.3614 no . .
C7 H5 3.2534 no . .
C7 H6 3.2617 no . .
C7 H7 3.1242 no . .
C7 H10 3.5482 no . .
C8 H7 3.1130 no . .
C9 H6 3.2237 no . .
C9 H37 2.9394 no . .
C10 H4 3.2560 no . .
C10 H26 3.2039 no . .
C10 H31 2.9955 no . .
C10 H37 2.9940 no . .
C11 H5 3.2205 no . .
C11 H26 3.2806 no . .
C11 H31 3.4268 no . .
C12 H4 3.2142 no . .
C13 H3 2.5050 no . .
C13 H4 2.5390 no . .
C13 H8 3.2371 no . .
C13 H9 3.2326 no . .
C14 H3 2.7771 no . .
C14 H4 2.6334 no . .
C14 H10 3.2315 no . .
C15 H3 3.5964 no . .
C15 H4 3.5006 no . .
C15 H9 3.2129 no . .
C15 H11 2.9773 no . .
C15 H12 2.6224 no . .
C15 H13 3.2522 no . .
C16 H7 3.2597 no . .
C16 H10 3.2526 no . .
C17 H8 3.2126 no . .
C17 H11 2.9300 no . .
C17 H12 3.2499 no . .
C17 H13 2.6132 no . .
C18 H3 3.1451 no . .
C18 H4 3.3838 no . .
C18 H7 3.2302 no . .
C19 H8 2.6758 no . .
C19 H9 2.6461 no . .
C20 H1 2.5237 no . .
C20 H15 3.2583 no . .
C20 H17 3.2281 no . .
C20 H18 3.1690 no . .
C20 H19 3.1714 no . .
C20 H21 3.0403 no . .
C20 H25 3.5694 no . .
C21 H1 2.6342 no . .
C21 H16 3.2331 no . .
C22 H1 3.5415 no . .
C22 H17 3.2101 no . .
C23 H14 3.2284 no . .
C24 H15 3.2151 no . .
C24 H18 2.6677 no . .
C24 H19 2.6522 no . .
C25 H1 3.3859 no . .
C25 H14 3.2488 no . .
C25 H16 3.2704 no . .
C25 H20 3.4180 no . .
C25 H21 2.8469 no . .
C26 H17 2.5872 no . .
C27 H22 2.7081 no . .
C28 H2 3.3311 no . .
C28 H18 3.3323 no . .
C28 H19 2.7252 no . .
C28 H23 3.2454 no . .
C28 H25 3.2514 no . .
C29 H19 3.4340 no . .
C29 H20 2.5745 no . .
C29 H21 3.1708 no . .
C29 H24 3.2330 no . .
C30 H25 3.2290 no . .
C31 H2 3.5955 no . .
C31 H22 3.2305 no . .
C32 H2 2.7326 no . .
C32 H23 3.2266 no . .
C33 H2 2.5596 no . .
C33 H19 3.5071 no . .
C33 H20 3.2462 no . .
C33 H21 2.6122 no . .
C33 H22 3.2219 no . .
C33 H24 3.2338 no . .
C34 H6 2.4608 no . .
C34 H27 3.2425 no . .
C34 H29 3.2340 no . .
C34 H30 3.2669 no . .
C34 H31 2.6631 no . .
C34 H33 3.3439 no . .
C35 H6 2.6724 no . .
C35 H28 3.2231 no . .
C36 H6 3.4236 no . .
C36 H29 3.2420 no . .
C37 H26 3.2229 no . .
C38 H27 3.2443 no . .
C38 H30 2.5933 no . .
C38 H31 3.1826 no . .
C38 H33 3.4259 no . .
C39 H6 3.1194 no . .
C39 H26 3.2456 no . .
C39 H28 3.2629 no . .
C39 H32 3.3250 no . .
C39 H33 2.6481 no . .
C40 H29 2.7185 no . .
C41 H34 2.5712 no . .
C42 H5 3.5178 no . .
C42 H30 3.3920 no . .
C42 H31 2.7669 no . .
C42 H35 3.2625 no . .
C42 H37 3.2411 no . .
C43 H32 2.5686 no . .
C43 H33 2.7367 no . .
C43 H36 3.2083 no . .
C44 H37 3.2084 no . .
C45 H5 3.3829 no . .
C45 H34 3.2003 no . .
C46 H5 2.5312 no . .
C46 H35 3.2131 no . .
C47 H5 2.5819 no . .
C47 H26 3.6000 no . .
C47 H31 3.0283 no . .
C47 H32 3.2336 no . .
C47 H33 3.0916 no . .
C47 H34 3.2261 no . .
C47 H36 3.2582 no . .
H1 H14 2.6368 no . .
H2 H3 2.3036 no . .
H2 H21 3.5083 no . .
H2 H25 2.8065 no . .
H3 H7 2.9267 no . .
H3 H10 3.5001 no . .
H4 H5 2.2977 no . .
H4 H7 2.6704 no . .
H5 H37 2.4947 no . .
H6 H26 2.8758 no . .
H6 H31 3.4238 no . .
H7 H8 2.3125 no . .
H8 H11 3.0637 no . .
H8 H12 2.4548 no . .
H8 H13 3.5023 no . .
H9 H10 2.3128 no . .
H9 H11 2.9892 no . .
H9 H12 3.4947 no . .
H9 H13 2.4433 no . .
H14 H15 2.3086 no . .
H15 H16 2.3236 no . .
H16 H17 2.2876 no . .
H17 H18 2.5731 no . .
H17 H19 2.5375 no . .
H18 H20 2.3682 no . .
H18 H21 2.3268 no . .
H19 H20 2.3123 no . .
H19 H21 2.8151 no . .
H19 H22 3.4494 no . .
H20 H22 2.4034 no . .
H21 H22 3.4256 no . .
H22 H23 2.3012 no . .
H23 H24 2.3096 no . .
H24 H25 2.3244 no . .
H26 H27 2.3203 no . .
H27 H28 2.2988 no . .
H28 H29 2.3331 no . .
H29 H30 2.4119 no . .
H29 H31 3.4137 no . .
H29 H33 3.5195 no . .
H30 H32 2.2857 no . .
H30 H33 2.3371 no . .
H31 H32 2.3448 no . .
H31 H33 2.8008 no . .
H32 H34 2.4047 no . .
H33 H34 2.6985 no . .
H34 H35 2.2775 no . .
H35 H36 2.3114 no . .
H36 H37 2.3031 no . .
S1 H3 3.0224 no . 2_556
S1 H15 3.1782 no . 3_676
S1 H30 3.0125 no . 2_546
N1 H37 3.5290 no . 3_576
C1 H15 3.4250 no . 3_676
C1 H30 2.8220 no . 2_546
C1 H31 3.1386 no . 2_546
C1 H36 2.8218 no . 3_576
C2 H13 3.5927 no . 2_556
C2 H15 3.1877 no . 3_676
C2 H30 3.0422 no . 2_546
C2 H31 3.0077 no . 2_546
C2 H36 2.8623 no . 3_576
C3 H31 3.0606 no . 2_546
C3 H35 3.5196 no . 3_576
C3 H36 3.1168 no . 3_576
C4 H31 3.1745 no . 2_546
C4 H36 3.3218 no . 3_576
C5 H31 3.3366 no . 2_546
C5 H36 3.2501 no . 3_576
C6 H30 3.4130 no . 2_546
C6 H31 3.3647 no . 2_546
C6 H36 2.9992 no . 3_576
C7 H2 3.5630 no . 2_556
C7 H37 3.1724 no . 3_576
C8 H17 3.4940 no . 1_455
C8 H37 3.3495 no . 3_576
C9 H20 3.3397 no . 2_556
C9 H21 3.3677 no . 2_556
C11 H3 3.5145 no . 2_556
C11 H16 3.4211 no . 3_676
C12 H2 3.5110 no . 2_556
C12 H3 3.3432 no . 2_556
C12 H16 3.5905 no . 3_676
C12 H37 3.5756 no . 3_576
C14 H26 3.3901 no . 3_576
C15 H19 3.0709 no . 1_455
C15 H26 3.4846 no . 3_576
C15 H30 3.5818 no . 1_545
C16 H19 3.2352 no . 1_455
C16 H23 3.2252 no . 2_556
C17 H14 3.5234 no . 4_465
C17 H23 3.0319 no . 2_556
C17 H24 3.0643 no . 2_556
C18 H6 3.5700 no . 2_546
C18 H23 3.3758 no . 2_556
C18 H24 3.1265 no . 2_556
C19 H1 3.1856 no . 2_546
C19 H19 3.1975 no . 1_455
C19 H20 3.3325 no . 1_455
C19 H22 3.5131 no . 1_455
C20 H27 3.2745 no . 3_676
C21 H9 3.0055 no . 4_564
C21 H13 3.4236 no . 2_556
C21 H13 3.5006 no . 4_564
C21 H15 3.4317 no . 3_676
C22 H9 3.2152 no . 4_564
C22 H13 3.2268 no . 2_556
C22 H13 3.5181 no . 4_564
C22 H14 3.5510 no . 3_676
C23 H6 3.5271 no . 3_676
C23 H13 3.3794 no . 2_556
C23 H26 3.1799 no . 3_676
C23 H36 3.3644 no . 1_655
C24 H12 3.5475 no . 2_556
C24 H22 2.9828 no . 2_656
C24 H26 2.8636 no . 3_676
C24 H27 3.2890 no . 3_676
C25 H12 3.5294 no . 2_556
C25 H22 3.5315 no . 2_656
C25 H26 3.5417 no . 3_676
C25 H27 2.9816 no . 3_676
C26 H11 3.1761 no . 1_655
C26 H22 3.4819 no . 2_656
C26 H23 3.2057 no . 2_656
C26 H27 3.3511 no . 3_676
C26 H32 3.4574 no . 2_546
C27 H5 3.2282 no . 2_546
C27 H11 3.1443 no . 1_655
C27 H32 3.4444 no . 2_546
C28 H5 3.4921 no . 2_546
C28 H27 3.3751 no . 3_676
C29 H4 3.1427 no . 2_546
C29 H5 3.5037 no . 2_546
C29 H17 3.1996 no . 2_646
C29 H18 3.2401 no . 2_646
C29 H34 3.3966 no . 1_645
C30 H4 3.3295 no . 2_546
C30 H18 3.0999 no . 2_646
C30 H34 2.8398 no . 1_645
C30 H35 3.5528 no . 1_645
C31 H9 3.4535 no . 2_546
C31 H10 3.2622 no . 2_546
C31 H25 3.0898 no . 3_666
C31 H34 3.3815 no . 1_645
C31 H35 3.5104 no . 1_645
C32 H24 3.1323 no . 3_666
C32 H25 3.5419 no . 3_666
C33 H27 3.3371 no . 3_676
C35 H7 3.3780 no . 3_576
C35 H8 3.2881 no . 3_576
C35 H17 3.5323 no . 3_676
C36 H8 3.4283 no . 3_576
C36 H33 3.3752 no . 3_586
C36 H34 3.5803 no . 3_586
C37 H10 3.1478 no . 2_556
C37 H33 3.2694 no . 3_586
C37 H34 3.0431 no . 3_586
C38 H10 3.1884 no . 2_556
C38 H33 3.5208 no . 3_586
C40 H21 3.3105 no . 2_556
C41 H8 3.4064 no . 1_565
C41 H21 3.1247 no . 2_556
C42 H18 3.5527 no . 2_556
C42 H20 3.2770 no . 2_556
C42 H21 3.0104 no . 2_556
C43 H18 3.2086 no . 2_556
C43 H20 3.3046 no . 2_556
C43 H21 3.5317 no . 2_556
C43 H23 3.2220 no . 1_465
C43 H28 2.9374 no . 3_586
C44 H11 3.4564 no . 2_456
C44 H20 3.5163 no . 2_556
C44 H23 3.4831 no . 1_465
C44 H25 3.5097 no . 3_576
C44 H28 3.3696 no . 3_586
C45 H16 3.0943 no . 1_455
C46 H7 3.1319 no . 3_576
C46 H16 3.2681 no . 1_455
C47 H7 3.4850 no . 3_576
C47 H20 3.4425 no . 2_556
C47 H21 3.3704 no . 2_556
H1 C19 3.1856 no . 2_556
H1 H12 2.9236 no . 2_556
H1 H13 2.6877 no . 2_556
H1 H15 2.6875 no . 3_676
H1 H30 3.2269 no . 2_546
H1 H31 3.4305 no . 2_546
H1 H36 3.2899 no . 3_576
H2 C7 3.5630 no . 2_546
H2 C12 3.5110 no . 2_546
H2 H29 3.4413 no . 1_545
H3 S1 3.0224 no . 2_546
H3 C11 3.5145 no . 2_546
H3 C12 3.3432 no . 2_546
H3 H6 3.4586 no . 2_546
H3 H29 3.2618 no . 1_545
H4 C29 3.1427 no . 2_556
H4 C30 3.3295 no . 2_556
H4 H17 2.7488 no . 1_455
H4 H22 3.1254 no . 2_556
H4 H23 3.4214 no . 2_556
H5 C27 3.2282 no . 2_556
H5 C28 3.4921 no . 2_556
H5 C29 3.5037 no . 2_556
H5 H16 3.0470 no . 1_455
H5 H17 3.2101 no . 1_455
H5 H20 2.6957 no . 2_556
H5 H21 3.0940 no . 2_556
H5 H22 3.2687 no . 2_556
H6 C18 3.5700 no . 2_556
H6 C23 3.5271 no . 3_676
H6 H3 3.4586 no . 2_556
H6 H10 3.3004 no . 2_556
H6 H16 3.3273 no . 3_676
H7 C35 3.3780 no . 3_576
H7 C46 3.1319 no . 3_576
H7 C47 3.4850 no . 3_576
H7 H26 2.8720 no . 3_576
H7 H37 2.8580 no . 3_576
H8 C35 3.2881 no . 3_576
H8 C36 3.4283 no . 3_576
H8 C41 3.4064 no . 1_545
H8 H19 2.8178 no . 1_455
H8 H26 3.0352 no . 3_576
H8 H27 3.3050 no . 3_576
H8 H30 3.2975 no . 1_545
H8 H32 3.1068 no . 1_545
H8 H33 2.9368 no . 1_545
H9 C21 3.0055 no . 4_465
H9 C22 3.2152 no . 4_465
H9 C31 3.4535 no . 2_556
H9 H14 2.6440 no . 4_465
H9 H15 3.0463 no . 4_465
H9 H23 3.2171 no . 2_556
H9 H24 2.7799 no . 2_556
H9 H35 3.4483 no . 2_446
H10 C31 3.2622 no . 2_556
H10 C37 3.1478 no . 2_546
H10 C38 3.1884 no . 2_546
H10 H6 3.3004 no . 2_546
H10 H24 2.9016 no . 2_556
H10 H28 3.2801 no . 2_546
H10 H29 3.3705 no . 2_546
H11 C26 3.1761 no . 1_455
H11 C27 3.1443 no . 1_455
H11 C44 3.4564 no . 2_446
H11 H18 3.2552 no . 1_455
H11 H19 2.6563 no . 1_455
H11 H20 2.4443 no . 1_455
H11 H22 3.1243 no . 1_455
H11 H23 3.3377 no . 2_556
H11 H35 3.3293 no . 2_446
H12 C24 3.5475 no . 2_546
H12 C25 3.5294 no . 2_546
H12 H1 2.9236 no . 2_546
H12 H18 3.5950 no . 2_546
H12 H19 3.3016 no . 1_455
H12 H20 3.4790 no . 1_455
H12 H22 3.0130 no . 1_455
H12 H30 3.5852 no . 1_545
H12 H32 2.8250 no . 1_545
H13 C2 3.5927 no . 2_546
H13 C21 3.4236 no . 2_546
H13 C21 3.5006 no . 4_465
H13 C22 3.2268 no . 2_546
H13 C22 3.5181 no . 4_465
H13 C23 3.3794 no . 2_546
H13 H1 2.6877 no . 2_546
H13 H14 2.8611 no . 4_465
H13 H15 3.5035 no . 2_546
H13 H15 2.9098 no . 4_465
H14 C17 3.5234 no . 4_564
H14 C22 3.5510 no . 3_676
H14 H9 2.6440 no . 4_564
H14 H13 2.8611 no . 4_564
H14 H15 3.0436 no . 3_676
H14 H35 3.0510 no . 3_576
H14 H36 3.2940 no . 3_576
H15 S1 3.1782 no . 3_676
H15 C1 3.4250 no . 3_676
H15 C2 3.1877 no . 3_676
H15 C21 3.4317 no . 3_676
H15 H1 2.6875 no . 3_676
H15 H9 3.0463 no . 4_564
H15 H13 3.5035 no . 2_556
H15 H13 2.9098 no . 4_564
H15 H14 3.0436 no . 3_676
H15 H15 3.5506 no . 3_676
H15 H36 3.2007 no . 1_655
H16 C11 3.4211 no . 3_676
H16 C12 3.5905 no . 3_676
H16 C45 3.0943 no . 1_655
H16 C46 3.2681 no . 1_655
H16 H5 3.0470 no . 1_655
H16 H6 3.3273 no . 3_676
H16 H26 3.2716 no . 3_676
H16 H36 2.7065 no . 1_655
H16 H37 3.0290 no . 1_655
H17 C8 3.4940 no . 1_655
H17 C29 3.1996 no . 2_656
H17 C35 3.5323 no . 3_676
H17 H4 2.7488 no . 1_655
H17 H5 3.2101 no . 1_655
H17 H22 2.4635 no . 2_656
H17 H23 3.3984 no . 2_656
H17 H26 2.7128 no . 3_676
H17 H27 3.5816 no . 3_676
H18 C29 3.2401 no . 2_656
H18 C30 3.0999 no . 2_656
H18 C42 3.5527 no . 2_546
H18 C43 3.2086 no . 2_546
H18 H11 3.2552 no . 1_655
H18 H12 3.5950 no . 2_556
H18 H22 2.7269 no . 2_656
H18 H23 2.4441 no . 2_656
H18 H32 2.8469 no . 2_546
H18 H34 2.9298 no . 2_546
H19 C15 3.0709 no . 1_655
H19 C16 3.2352 no . 1_655
H19 C19 3.1975 no . 1_655
H19 H8 2.8178 no . 1_655
H19 H11 2.6563 no . 1_655
H19 H12 3.3016 no . 1_655
H19 H23 3.1329 no . 2_656
H19 H26 3.4734 no . 3_676
H19 H27 2.8858 no . 3_676
H20 C9 3.3397 no . 2_546
H20 C19 3.3325 no . 1_655
H20 C42 3.2770 no . 2_546
H20 C43 3.3046 no . 2_546
H20 C44 3.5163 no . 2_546
H20 C47 3.4425 no . 2_546
H20 H5 2.6957 no . 2_546
H20 H11 2.4443 no . 1_655
H20 H12 3.4790 no . 1_655
H21 C9 3.3677 no . 2_546
H21 C40 3.3105 no . 2_546
H21 C41 3.1247 no . 2_546
H21 C42 3.0104 no . 2_546
H21 C43 3.5317 no . 2_546
H21 C47 3.3704 no . 2_546
H21 H5 3.0940 no . 2_546
H21 H31 2.6424 no . 2_546
H21 H32 2.7846 no . 2_546
H22 C19 3.5131 no . 1_655
H22 C24 2.9828 no . 2_646
H22 C25 3.5315 no . 2_646
H22 C26 3.4819 no . 2_646
H22 H4 3.1254 no . 2_546
H22 H5 3.2687 no . 2_546
H22 H11 3.1243 no . 1_655
H22 H12 3.0130 no . 1_655
H22 H17 2.4635 no . 2_646
H22 H18 2.7269 no . 2_646
H22 H34 3.5431 no . 1_645
H23 C16 3.2252 no . 2_546
H23 C17 3.0319 no . 2_546
H23 C18 3.3758 no . 2_546
H23 C26 3.2057 no . 2_646
H23 C43 3.2220 no . 1_645
H23 C44 3.4831 no . 1_645
H23 H4 3.4214 no . 2_546
H23 H9 3.2171 no . 2_546
H23 H11 3.3377 no . 2_546
H23 H17 3.3984 no . 2_646
H23 H18 2.4441 no . 2_646
H23 H19 3.1329 no . 2_646
H23 H34 2.6135 no . 1_645
H23 H35 3.1241 no . 1_645
H24 C17 3.0643 no . 2_546
H24 C18 3.1265 no . 2_546
H24 C32 3.1323 no . 3_666
H24 H9 2.7799 no . 2_546
H24 H10 2.9016 no . 2_546
H24 H24 3.4760 no . 3_666
H24 H25 2.4893 no . 3_666
H24 H28 3.4222 no . 1_545
H24 H34 3.5468 no . 1_645
H24 H35 3.0589 no . 1_645
H25 C31 3.0898 no . 3_666
H25 C32 3.5419 no . 3_666
H25 C44 3.5097 no . 3_576
H25 H24 2.4893 no . 3_666
H25 H25 3.3341 no . 3_666
H25 H28 3.0197 no . 1_545
H25 H35 2.7879 no . 3_576
H26 C14 3.3901 no . 3_576
H26 C15 3.4846 no . 3_576
H26 C23 3.1799 no . 3_676
H26 C24 2.8636 no . 3_676
H26 C25 3.5417 no . 3_676
H26 H7 2.8720 no . 3_576
H26 H8 3.0352 no . 3_576
H26 H16 3.2716 no . 3_676
H26 H17 2.7128 no . 3_676
H26 H19 3.4734 no . 3_676
H27 C20 3.2745 no . 3_676
H27 C24 3.2890 no . 3_676
H27 C25 2.9816 no . 3_676
H27 C26 3.3511 no . 3_676
H27 C28 3.3751 no . 3_676
H27 C33 3.3371 no . 3_676
H27 H8 3.3050 no . 3_576
H27 H17 3.5816 no . 3_676
H27 H19 2.8858 no . 3_676
H27 H34 3.5155 no . 3_586
H28 C43 2.9374 no . 3_586
H28 C44 3.3696 no . 3_586
H28 H10 3.2801 no . 2_556
H28 H24 3.4222 no . 1_565
H28 H25 3.0197 no . 1_565
H28 H33 3.5417 no . 3_586
H28 H34 2.5378 no . 3_586
H28 H35 3.3476 no . 3_586
H29 H2 3.4413 no . 1_565
H29 H3 3.2618 no . 1_565
H29 H10 3.3705 no . 2_556
H30 S1 3.0125 no . 2_556
H30 C1 2.8220 no . 2_556
H30 C2 3.0422 no . 2_556
H30 C6 3.4130 no . 2_556
H30 C15 3.5818 no . 1_565
H30 H1 3.2269 no . 2_556
H30 H8 3.2975 no . 1_565
H30 H12 3.5852 no . 1_565
H31 C1 3.1386 no . 2_556
H31 C2 3.0077 no . 2_556
H31 C3 3.0606 no . 2_556
H31 C4 3.1745 no . 2_556
H31 C5 3.3366 no . 2_556
H31 C6 3.3647 no . 2_556
H31 H1 3.4305 no . 2_556
H31 H21 2.6424 no . 2_556
H32 C26 3.4574 no . 2_556
H32 C27 3.4444 no . 2_556
H32 H8 3.1068 no . 1_565
H32 H12 2.8250 no . 1_565
H32 H18 2.8469 no . 2_556
H32 H21 2.7846 no . 2_556
H33 C36 3.3752 no . 3_586
H33 C37 3.2694 no . 3_586
H33 C38 3.5208 no . 3_586
H33 H8 2.9368 no . 1_565
H33 H28 3.5417 no . 3_586
H34 C29 3.3966 no . 1_465
H34 C30 2.8398 no . 1_465
H34 C31 3.3815 no . 1_465
H34 C36 3.5803 no . 3_586
H34 C37 3.0431 no . 3_586
H34 H18 2.9298 no . 2_556
H34 H22 3.5431 no . 1_465
H34 H23 2.6135 no . 1_465
H34 H24 3.5468 no . 1_465
H34 H27 3.5155 no . 3_586
H34 H28 2.5378 no . 3_586
H35 C3 3.5196 no . 3_576
H35 C30 3.5528 no . 1_465
H35 C31 3.5104 no . 1_465
H35 H9 3.4483 no . 2_456
H35 H11 3.3293 no . 2_456
H35 H14 3.0510 no . 3_576
H35 H23 3.1241 no . 1_465
H35 H24 3.0589 no . 1_465
H35 H25 2.7879 no . 3_576
H35 H28 3.3476 no . 3_586
H36 C1 2.8218 no . 3_576
H36 C2 2.8623 no . 3_576
H36 C3 3.1168 no . 3_576
H36 C4 3.3218 no . 3_576
H36 C5 3.2501 no . 3_576
H36 C6 2.9992 no . 3_576
H36 C23 3.3644 no . 1_455
H36 H1 3.2899 no . 3_576
H36 H14 3.2940 no . 3_576
H36 H15 3.2007 no . 1_455
H36 H16 2.7065 no . 1_455
H37 N1 3.5290 no . 3_576
H37 C7 3.1724 no . 3_576
H37 C8 3.3495 no . 3_576
H37 C12 3.5756 no . 3_576
H37 H7 2.8580 no . 3_576
H37 H16 3.0290 no . 1_455

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

#==============================================================================
# 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_1b_PTZ_AZP2_SbF6
_database_code_depnum_ccdc_archive 'CCDC 1572171'
_audit_update_record             
;
2017-09-02 deposited with the CCDC.
2017-12-05 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT410_1b_PTZ_AZP2_SbF6    
;
PROBLEM: Short Intra H...H Contact   H14    ..  H16     .       1.55 Ang.
RESPONSE: Due to the disorder of corresponding carbon atoms
;
_vrf_PLAT410_1b_PTZ_AZP2_SbF6_2  
;
PROBLEM: Short Intra H...H Contact   H15    ..  H17     .       1.55 Ang.
RESPONSE: Due to the disorder of corresponding carbon atoms
;
_vrf_PLAT360_1b_PTZ_AZP2_SbF6    
;
PROBLEM: Short  C(sp3)-C(sp3) Bond   C20    -   C21    ..       1.33 Ang.
RESPONSE: Due to the disorder of corresponding carbon atoms
;
_vrf_PLAT410_1b_PTZ_AZP2_SbF6_3  
;
PROBLEM: Short Intra H...H Contact   H47    ..  H49     .       1.88 Ang.
RESPONSE: Due to the disorder of corresponding carbon atoms
;
_vrf_PLAT410_1b_PTZ_AZP2_SbF6_4  
;
PROBLEM: Short Intra H...H Contact   H48    ..  H50     .       1.87 Ang.
RESPONSE: Due to the disorder of corresponding carbon atoms
;
# Added during the CSD deposition process: Saturday 02 September 2017 07:05 AM
# end Validation Reply Form


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

_chemical_formula_sum            'C45.25 H36.25 Cl0.75 F6 N3 S Sb'
_chemical_formula_moiety         'C45.25 H36.25 Cl0.75 F6 N3 S Sb'
_chemical_formula_weight         916.44
_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                   43.28(2)
_cell_length_b                   12.154(5)
_cell_length_c                   33.650(16)
_cell_angle_alpha                90.0000
_cell_angle_beta                 115.783(8)
_cell_angle_gamma                90.0000
_cell_volume                     15937(12)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    17876
_cell_measurement_theta_min      4.01
_cell_measurement_theta_max      27.49
_cell_measurement_temperature    150(2)
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7400.00
_exptl_absorpt_coefficient_mu    0.859
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.907
_exptl_absorpt_correction_T_max  0.983

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

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            79297
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_full        27.56
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_h_max       56
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       43
_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             18096
_reflns_number_gt                14926
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0754
_refine_ls_wR_factor_ref         0.1902
_refine_ls_number_restraints     ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         18096
_refine_ls_number_parameters     1109
_refine_ls_goodness_of_fit_ref   1.669
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[0.0010Fo² + 1.0000σ(Fo²)]/(4Fo²)'
_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         2.350
_refine_diff_density_min         -1.560
_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)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 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)
;
Sb Sb -0.5866 1.5461
;
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)
;

#==============================================================================
# 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 0.252940(10) 0.50075(2) 0.348780(10) 0.03687(9) Uani 1.0 8 d . . .
Sb2 Sb 0.492070(10) 1.34265(3) 0.584870(10) 0.05594(12) Uani 1.0 8 d . . .
Cl1 Cl 0.5000 1.0257(2) 0.7500 0.0762(7) Uani 1.0 4 d . . .
Cl2 Cl 0.48100(4) 0.98801(14) 0.62511(6) 0.0801(6) Uani 1.0 8 d . . .
S1 S 0.33309(3) 0.74625(9) 0.41528(3) 0.0355(3) Uani 1.0 8 d . . .
S2 S 0.25519(3) 0.95186(11) 0.38503(3) 0.0441(4) Uani 1.0 8 d . . .
F1 F 0.23509(9) 0.3851(3) 0.36949(11) 0.0708(12) Uani 1.0 8 d . . .
F2 F 0.26512(9) 0.3984(3) 0.31665(11) 0.0708(11) Uani 1.0 8 d . . .
F3 F 0.29618(9) 0.4808(3) 0.39479(11) 0.0781(12) Uani 1.0 8 d . . .
F4 F 0.27064(8) 0.6150(3) 0.32759(10) 0.0579(9) Uani 1.0 8 d . . .
F5 F 0.24184(10) 0.6045(3) 0.38178(13) 0.0807(13) Uani 1.0 8 d . . .
F6 F 0.21030(9) 0.5215(4) 0.30274(13) 0.0864(13) Uani 1.0 8 d . . .
F7 F 0.45172(13) 1.3372(4) 0.53532(15) 0.1309(18) Uani 1.0 8 d . . .
F8 F 0.47670(11) 1.4648(4) 0.60491(13) 0.0912(14) Uani 1.0 8 d . . .
F9 F 0.50673(13) 1.4412(5) 0.55461(16) 0.125(2) Uani 1.0 8 d . . .
F10 F 0.53291(11) 1.3521(5) 0.63526(15) 0.131(2) Uani 1.0 8 d . . .
F11 F 0.5075(3) 1.2251(6) 0.56593(18) 0.245(4) Uani 1.0 8 d . . .
F12 F 0.47595(18) 1.2550(4) 0.61615(17) 0.150(3) Uani 1.0 8 d . . .
N1 N 0.40013(9) 0.6548(3) 0.48658(11) 0.0342(9) Uani 1.0 8 d . . .
N2 N 0.35095(9) 1.0345(3) 0.53324(11) 0.0373(10) Uani 1.0 8 d . . .
N3 N 0.37060(9) 0.5371(3) 0.31269(11) 0.0379(10) Uani 1.0 8 d . . .
N4 N 0.22686(8) 0.8222(3) 0.29600(10) 0.0304(9) Uani 1.0 8 d . . .
N5 N 0.35272(8) 1.0352(3) 0.34574(11) 0.0359(10) Uani 1.0 8 d . . .
N6 N 0.14110(9) 0.8513(3) 0.38189(11) 0.0364(10) Uani 1.0 8 d . . .
C1 C 0.35796(10) 0.8013(4) 0.46701(13) 0.0312(10) Uani 1.0 8 d . . .
C2 C 0.34545(10) 0.8960(4) 0.47873(13) 0.0334(11) Uani 1.0 8 d . . .
C3 C 0.36272(10) 0.9415(4) 0.52098(13) 0.0329(11) Uani 1.0 8 d . . .
C4 C 0.39291(11) 0.8875(4) 0.55130(14) 0.0371(11) Uani 1.0 8 d . . .
C5 C 0.40459(11) 0.7949(4) 0.54005(13) 0.0368(11) Uani 1.0 8 d . . .
C6 C 0.38759(10) 0.7483(4) 0.49715(13) 0.0320(11) Uani 1.0 8 d . . .
C7 C 0.39292(11) 0.6257(4) 0.44361(13) 0.0333(11) Uani 1.0 8 d . . .
C8 C 0.41500(11) 0.5584(4) 0.43374(14) 0.0393(12) Uani 1.0 8 d . . .
C9 C 0.40798(11) 0.5304(4) 0.39122(14) 0.0387(12) Uani 1.0 8 d . . .
C10 C 0.37772(11) 0.5662(4) 0.35560(13) 0.0339(11) Uani 1.0 8 d . . .
C11 C 0.35602(10) 0.6353(4) 0.36494(13) 0.0339(11) Uani 1.0 8 d . . .
C12 C 0.36295(10) 0.6651(3) 0.40751(13) 0.0304(10) Uani 1.0 8 d . . .
C13 C 0.42498(13) 0.5873(4) 0.52262(14) 0.0480(14) Uani 1.0 8 d . . .
C14 C 0.36615(12) 1.0718(4) 0.57810(14) 0.0424(13) Uani 1.0 8 d . . .
C15 C 0.39757(14) 1.1247(4) 0.59434(17) 0.0554(15) Uani 1.0 8 d . . .
C16 C 0.41288(19) 1.1538(5) 0.6381(3) 0.086(2) Uani 1.0 8 d . . .
C17 C 0.3968(3) 1.1352(7) 0.6648(3) 0.118(3) Uani 1.0 8 d . . .
C18 C 0.3662(3) 1.0861(8) 0.6483(3) 0.109(3) Uani 1.0 8 d . . .
C19 C 0.34951(16) 1.0500(6) 0.60436(17) 0.0676(19) Uani 1.0 8 d . . .
C20 C 0.3169(2) 0.9920(11) 0.5878(4) 0.164(5) Uani 1.0 8 d . . .
C21 C 0.2907(3) 0.9976(9) 0.5478(3) 0.127(4) Uani 1.0 8 d . . .
C22 C 0.28989(13) 1.0642(5) 0.51099(17) 0.0561(16) Uani 1.0 8 d . . .
C23 C 0.25902(14) 1.1186(6) 0.4807(3) 0.077(2) Uani 1.0 8 d . . .
C24 C 0.26001(19) 1.1871(6) 0.4476(2) 0.080(2) Uani 1.0 8 d . . .
C25 C 0.28830(17) 1.2014(5) 0.44165(19) 0.0662(18) Uani 1.0 8 d . . .
C26 C 0.31759(13) 1.1511(4) 0.47023(16) 0.0480(14) Uani 1.0 8 d . . .
C27 C 0.31861(11) 1.0847(4) 0.50391(14) 0.0376(12) Uani 1.0 8 d . . .
C28 C 0.39198(12) 0.4635(4) 0.30229(14) 0.0399(12) Uani 1.0 8 d . . .
C29 C 0.39601(12) 0.3583(4) 0.31764(17) 0.0493(14) Uani 1.0 8 d . . .
C30 C 0.41536(13) 0.2834(5) 0.3080(2) 0.0639(17) Uani 1.0 8 d . . .
C31 C 0.43078(14) 0.3151(7) 0.28161(19) 0.0704(19) Uani 1.0 8 d . . .
C32 C 0.42705(15) 0.4194(7) 0.26571(19) 0.077(3) Uani 1.0 8 d . . .
C33 C 0.40725(14) 0.5000(5) 0.27559(18) 0.0585(17) Uani 1.0 8 d . . .
C34 C 0.40442(17) 0.6112(7) 0.2552(3) 0.085(3) Uani 1.0 8 d . . .
C35 C 0.38356(19) 0.6961(6) 0.2625(3) 0.086(3) Uani 1.0 8 d . . .
C36 C 0.34727(14) 0.6610(4) 0.24991(17) 0.0510(15) Uani 1.0 8 d . . .
C37 C 0.31798(18) 0.7024(5) 0.21389(17) 0.0648(19) Uani 1.0 8 d . . .
C38 C 0.28621(18) 0.6684(5) 0.20495(17) 0.0664(18) Uani 1.0 8 d . . .
C39 C 0.28100(14) 0.5945(5) 0.23156(17) 0.0569(16) Uani 1.0 8 d . . .
C40 C 0.30856(12) 0.5498(4) 0.26749(15) 0.0417(13) Uani 1.0 8 d . . .
C41 C 0.34103(12) 0.5835(4) 0.27599(13) 0.0378(12) Uani 1.0 8 d . . .
C42 C 0.27370(10) 0.9351(4) 0.34893(12) 0.0321(10) Uani 1.0 8 d . . .
C43 C 0.30395(10) 0.9911(4) 0.35980(13) 0.0318(10) Uani 1.0 8 d . . .
C44 C 0.32294(10) 0.9772(4) 0.33539(13) 0.0311(10) Uani 1.0 8 d . . .
C45 C 0.31059(11) 0.9001(4) 0.30048(14) 0.0379(12) Uani 1.0 8 d . . .
C46 C 0.28015(11) 0.8481(4) 0.28912(14) 0.0367(11) Uani 1.0 8 d . . .
C47 C 0.25967(10) 0.8661(3) 0.31101(12) 0.0286(10) Uani 1.0 8 d . . .
C48 C 0.20588(10) 0.8338(3) 0.31710(12) 0.0285(10) Uani 1.0 8 d . . .
C49 C 0.17201(11) 0.7925(4) 0.29748(14) 0.0406(12) Uani 1.0 8 d . . .
C50 C 0.15067(11) 0.8002(4) 0.31799(14) 0.0423(12) Uani 1.0 8 d . . .
C51 C 0.16226(10) 0.8464(4) 0.36063(13) 0.0340(11) Uani 1.0 8 d . . .
C52 C 0.19516(10) 0.8890(4) 0.37988(13) 0.0325(11) Uani 1.0 8 d . . .
C53 C 0.21626(10) 0.8849(4) 0.35824(13) 0.0319(10) Uani 1.0 8 d . . .
C54 C 0.21324(12) 0.7622(5) 0.25410(14) 0.0488(14) Uani 1.0 8 d . . .
C55 C 0.37535(11) 1.0096(4) 0.32542(15) 0.0360(12) Uani 1.0 8 d . . .
C56 C 0.36643(13) 1.0392(4) 0.28230(16) 0.0475(14) Uani 1.0 8 d . . .
C57 C 0.38984(18) 1.0194(5) 0.2644(2) 0.064(2) Uani 1.0 8 d . . .
C58 C 0.42051(16) 0.9713(5) 0.2898(3) 0.070(2) Uani 1.0 8 d . . .
C59 C 0.42847(13) 0.9399(6) 0.3320(3) 0.072(2) Uani 1.0 8 d . . .
C60 C 0.40606(12) 0.9564(5) 0.35099(18) 0.0532(15) Uani 1.0 8 d . . .
C61 C 0.4127(3) 0.9185(7) 0.3972(3) 0.036(2) Uani 0.5000 8 d . . .
C62 C 0.4164(2) 0.9980(7) 0.4276(3) 0.101(3) Uani 1.0 8 d . . .
C63 C 0.39391(12) 1.1004(5) 0.41905(16) 0.0541(15) Uani 1.0 8 d . . .
C64 C 0.40382(14) 1.1841(6) 0.44956(19) 0.0721(19) Uani 1.0 8 d . . .
C65 C 0.38510(16) 1.2796(6) 0.4426(3) 0.072(3) Uani 1.0 8 d . . .
C66 C 0.35612(15) 1.2951(5) 0.40443(19) 0.0569(17) Uani 1.0 8 d . . .
C67 C 0.34606(12) 1.2130(4) 0.37331(16) 0.0448(14) Uani 1.0 8 d . . .
C68 C 0.36442(10) 1.1171(4) 0.37990(14) 0.0364(11) Uani 1.0 8 d . . .
C69 C 0.10551(11) 0.8226(4) 0.35968(14) 0.0394(12) Uani 1.0 8 d . . .
C70 C 0.09780(12) 0.7121(5) 0.34896(15) 0.0463(14) Uani 1.0 8 d . . .
C71 C 0.06432(13) 0.6758(5) 0.32744(16) 0.0552(16) Uani 1.0 8 d . . .
C72 C 0.03822(14) 0.7536(6) 0.31743(18) 0.0650(19) Uani 1.0 8 d . . .
C73 C 0.04598(13) 0.8607(6) 0.32849(18) 0.0588(17) Uani 1.0 8 d . . .
C74 C 0.07957(11) 0.9004(5) 0.34925(14) 0.0433(13) Uani 1.0 8 d . . .
C75 C 0.08503(14) 1.0235(5) 0.35768(19) 0.0579(17) Uani 1.0 8 d . . .
C76 C 0.12098(13) 1.0676(4) 0.37633(17) 0.0520(15) Uani 1.0 8 d . . .
C77 C 0.14340(13) 1.0211(4) 0.42072(16) 0.0456(14) Uani 1.0 8 d . . .
C78 C 0.15370(15) 1.0794(5) 0.45988(18) 0.0607(17) Uani 1.0 8 d . . .
C79 C 0.17285(15) 1.0297(5) 0.49955(17) 0.0593(17) Uani 1.0 8 d . . .
C80 C 0.18207(13) 0.9210(5) 0.50115(15) 0.0524(15) Uani 1.0 8 d . . .
C81 C 0.17189(12) 0.8604(4) 0.46252(14) 0.0424(13) Uani 1.0 8 d . . .
C82 C 0.15230(11) 0.9107(4) 0.42279(14) 0.0375(12) Uani 1.0 8 d . . .
C83 C 0.5000 1.1729(6) 0.7500 0.0434(17) Uani 1.0 4 d . . .
C84 C 0.50394(13) 1.2239(6) 0.71657(17) 0.0603(17) Uani 1.0 8 d . . .
C85 C 0.50397(15) 1.3378(6) 0.71719(18) 0.0663(19) Uani 1.0 8 d . . .
C86 C 0.500000(10) 1.3940(8) 0.750000(10) 0.064(3) Uani 1.0 4 d . . .
C87 C 0.49091(12) 0.8983(5) 0.59244(19) 0.0551(16) Uani 1.0 8 d . . .
C88 C 0.50520(14) 0.7991(6) 0.60850(18) 0.0648(18) Uani 1.0 8 d . . .
C89 C 0.51186(17) 0.7265(6) 0.5819(3) 0.081(3) Uani 1.0 8 d . . .
C90 C 0.50498(16) 0.7544(6) 0.5394(3) 0.073(3) Uani 1.0 8 d . . .
C91 C 0.49090(15) 0.8566(6) 0.52366(19) 0.070(2) Uani 1.0 8 d . . .
C92 C 0.48359(15) 0.9280(6) 0.5496(2) 0.0677(19) Uani 1.0 8 d . . .
H1 H 0.3257 0.9296 0.4581 0.0404 Uiso 1.0 8 calc R . .
H2 H 0.4051 0.9174 0.5793 0.0434 Uiso 1.0 8 calc R . .
H3 H 0.4239 0.7600 0.5610 0.0431 Uiso 1.0 8 calc R . .
H4 H 0.4349 0.5321 0.4569 0.0456 Uiso 1.0 8 calc R . .
H5 H 0.4235 0.4872 0.3859 0.0471 Uiso 1.0 8 calc R . .
H6 H 0.3363 0.6622 0.3418 0.0398 Uiso 1.0 8 calc R . .
H7 H 0.4150 0.5627 0.5415 0.0554 Uiso 1.0 8 calc R . .
H8 H 0.4314 0.5246 0.5105 0.0555 Uiso 1.0 8 calc R . .
H9 H 0.4450 0.6307 0.5394 0.0554 Uiso 1.0 8 calc R . .
H10 H 0.4079 1.1390 0.5757 0.0616 Uiso 1.0 8 calc R . .
H11 H 0.4343 1.1876 0.6496 0.0810 Uiso 1.0 8 calc R . .
H12 H 0.4076 1.1546 0.6945 0.1221 Uiso 1.0 8 calc R . .
H13 H 0.3553 1.0777 0.6666 0.1328 Uiso 1.0 8 calc R . .
H14 H 0.3194 0.9126 0.5884 0.1990 Uiso 1.0 8 calc R . .
H15 H 0.3029 1.0085 0.6031 0.1990 Uiso 1.0 8 calc R . .
H16 H 0.2895 0.9195 0.5414 0.1599 Uiso 1.0 8 calc R . .
H17 H 0.2725 1.0136 0.5565 0.1598 Uiso 1.0 8 calc R . .
H18 H 0.2388 1.1084 0.4837 0.0921 Uiso 1.0 8 calc R . .
H19 H 0.2399 1.2226 0.4288 0.0842 Uiso 1.0 8 calc R . .
H20 H 0.2878 1.2453 0.4187 0.0683 Uiso 1.0 8 calc R . .
H21 H 0.3376 1.1614 0.4669 0.0540 Uiso 1.0 8 calc R . .
H22 H 0.3851 0.3376 0.3349 0.0589 Uiso 1.0 8 calc R . .
H23 H 0.4184 0.2127 0.3197 0.0720 Uiso 1.0 8 calc R . .
H24 H 0.4434 0.2644 0.2740 0.0799 Uiso 1.0 8 calc R . .
H25 H 0.4377 0.4404 0.2481 0.0954 Uiso 1.0 8 calc R . .
H26 H 0.4271 0.6428 0.2648 0.1061 Uiso 1.0 8 calc R . .
H27 H 0.3940 0.6021 0.2234 0.1061 Uiso 1.0 8 calc R . .
H28 H 0.3955 0.7130 0.2937 0.1145 Uiso 1.0 8 calc R . .
H29 H 0.3844 0.7596 0.2455 0.1145 Uiso 1.0 8 calc R . .
H30 H 0.3210 0.7550 0.1958 0.0780 Uiso 1.0 8 calc R . .
H31 H 0.2677 0.6964 0.1803 0.0731 Uiso 1.0 8 calc R . .
H32 H 0.2588 0.5730 0.2255 0.0640 Uiso 1.0 8 calc R . .
H33 H 0.3053 0.4981 0.2858 0.0496 Uiso 1.0 8 calc R . .
H34 H 0.3118 1.0394 0.3836 0.0362 Uiso 1.0 8 calc R . .
H35 H 0.3235 0.8847 0.2851 0.0463 Uiso 1.0 8 calc R . .
H36 H 0.2725 0.7983 0.2658 0.0423 Uiso 1.0 8 calc R . .
H37 H 0.1640 0.7594 0.2699 0.0472 Uiso 1.0 8 calc R . .
H38 H 0.1282 0.7750 0.3035 0.0494 Uiso 1.0 8 calc R . .
H39 H 0.2035 0.9210 0.4077 0.0382 Uiso 1.0 8 calc R . .
H40 H 0.1931 0.7994 0.2333 0.0612 Uiso 1.0 8 calc R . .
H41 H 0.2302 0.7597 0.2429 0.0613 Uiso 1.0 8 calc R . .
H42 H 0.2073 0.6886 0.2585 0.0612 Uiso 1.0 8 calc R . .
H43 H 0.3452 1.0711 0.2652 0.0569 Uiso 1.0 8 calc R . .
H44 H 0.3845 1.0404 0.2356 0.0879 Uiso 1.0 8 calc R . .
H45 H 0.4359 0.9583 0.2778 0.0929 Uiso 1.0 8 calc R . .
H46 H 0.4498 0.9081 0.3487 0.0835 Uiso 1.0 8 calc R . .
H47 H 0.3941 0.8748 0.3976 0.0373 Uiso 0.5000 8 calc R . .
H48 H 0.4338 0.8767 0.4115 0.0373 Uiso 0.5000 8 calc R . .
H49 H 0.4154 0.9530 0.4508 0.1138 Uiso 1.0 8 calc R . .
H50 H 0.4402 1.0175 0.4361 0.1139 Uiso 1.0 8 calc R . .
H51 H 0.4238 1.1756 0.4756 0.0816 Uiso 1.0 8 calc R . .
H52 H 0.3924 1.3344 0.4640 0.0947 Uiso 1.0 8 calc R . .
H53 H 0.3436 1.3598 0.3997 0.0765 Uiso 1.0 8 calc R . .
H54 H 0.3262 1.2222 0.3472 0.0574 Uiso 1.0 8 calc R . .
H55 H 0.1156 0.6612 0.3573 0.0554 Uiso 1.0 8 calc R . .
H56 H 0.0592 0.6027 0.3189 0.0654 Uiso 1.0 8 calc R . .
H57 H 0.0154 0.7318 0.3036 0.0792 Uiso 1.0 8 calc R . .
H58 H 0.0281 0.9104 0.3220 0.0733 Uiso 1.0 8 calc R . .
H59 H 0.0718 1.0608 0.3299 0.0719 Uiso 1.0 8 calc R . .
H60 H 0.0759 1.0422 0.3785 0.0721 Uiso 1.0 8 calc R . .
H61 H 0.1313 1.0489 0.3567 0.0617 Uiso 1.0 8 calc R . .
H62 H 0.1206 1.1470 0.3792 0.0617 Uiso 1.0 8 calc R . .
H63 H 0.1476 1.1530 0.4592 0.0748 Uiso 1.0 8 calc R . .
H64 H 0.1797 1.0696 0.5256 0.0740 Uiso 1.0 8 calc R . .
H65 H 0.1954 0.8880 0.5282 0.0606 Uiso 1.0 8 calc R . .
H66 H 0.1781 0.7870 0.4633 0.0503 Uiso 1.0 8 calc R . .
H67 H 0.5068 1.1840 0.6948 0.0705 Uiso 1.0 8 calc R . .
H68 H 0.5066 1.3766 0.6950 0.0774 Uiso 1.0 8 calc R . .
H69 H 0.5000 1.4705 0.7500 0.0749 Uiso 1.0 4 calc R . .
H70 H 0.5100 0.7801 0.6374 0.0765 Uiso 1.0 8 calc R . .
H71 H 0.5218 0.6588 0.5932 0.0978 Uiso 1.0 8 calc R . .
H72 H 0.5093 0.7056 0.5212 0.0904 Uiso 1.0 8 calc R . .
H73 H 0.4862 0.8776 0.4950 0.0835 Uiso 1.0 8 calc R . .
H74 H 0.4739 0.9963 0.5388 0.0796 Uiso 1.0 8 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_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 F1 1.877(4) yes . .
Sb1 F2 1.868(4) yes . .
Sb1 F3 1.854(3) yes . .
Sb1 F4 1.871(4) yes . .
Sb1 F5 1.876(5) yes . .
Sb1 F6 1.839(4) yes . .
Sb2 F7 1.817(4) yes . .
Sb2 F8 1.869(5) yes . .
Sb2 F9 1.853(7) yes . .
Sb2 F10 1.845(4) yes . .
Sb2 F11 1.808(9) yes . .
Sb2 F12 1.835(7) yes . .
Cl1 C83 1.789(8) yes . .
Cl2 C87 1.729(7) yes . .
S1 C1 1.734(4) yes . .
S1 C12 1.734(5) yes . .
S2 C42 1.734(6) yes . .
S2 C53 1.730(4) yes . .
N1 C6 1.371(6) yes . .
N1 C7 1.386(6) yes . .
N1 C13 1.472(6) yes . .
N2 C3 1.375(6) yes . .
N2 C14 1.433(6) yes . .
N2 C27 1.450(5) yes . .
N3 C10 1.385(6) yes . .
N3 C28 1.435(7) yes . .
N3 C41 1.451(5) yes . .
N4 C47 1.390(6) yes . .
N4 C48 1.382(7) yes . .
N4 C54 1.464(6) yes . .
N5 C44 1.374(6) yes . .
N5 C55 1.451(8) yes . .
N5 C68 1.436(6) yes . .
N6 C51 1.387(7) yes . .
N6 C69 1.432(6) yes . .
N6 C82 1.439(6) yes . .
C1 C2 1.400(7) yes . .
C1 C6 1.399(5) yes . .
C2 C3 1.400(6) yes . .
C3 C4 1.421(6) yes . .
C4 C5 1.353(7) yes . .
C5 C6 1.422(6) yes . .
C7 C8 1.403(8) yes . .
C7 C12 1.420(5) yes . .
C8 C9 1.370(7) yes . .
C9 C10 1.406(6) yes . .
C10 C11 1.394(7) yes . .
C11 C12 1.378(7) yes . .
C14 C15 1.383(8) yes . .
C14 C19 1.387(10) yes . .
C15 C16 1.374(9) yes . .
C16 C17 1.373(16) yes . .
C17 C18 1.333(15) yes . .
C18 C19 1.405(9) yes . .
C19 C20 1.455(12) yes . .
C20 C21 1.331(11) yes . .
C21 C22 1.468(12) yes . .
C22 C23 1.441(8) yes . .
C22 C27 1.386(9) yes . .
C23 C24 1.405(11) yes . .
C24 C25 1.335(12) yes . .
C25 C26 1.358(7) yes . .
C26 C27 1.376(8) yes . .
C28 C29 1.361(7) yes . .
C28 C33 1.399(10) yes . .
C29 C30 1.367(9) yes . .
C30 C31 1.379(11) yes . .
C31 C32 1.358(11) yes . .
C32 C33 1.433(11) yes . .
C33 C34 1.497(10) yes . .
C34 C35 1.459(12) yes . .
C35 C36 1.500(10) yes . .
C36 C37 1.412(7) yes . .
C36 C41 1.391(8) yes . .
C37 C38 1.339(11) yes . .
C38 C39 1.354(9) yes . .
C39 C40 1.388(6) yes . .
C40 C41 1.369(8) yes . .
C42 C43 1.376(6) yes . .
C42 C47 1.423(6) yes . .
C43 C44 1.402(8) yes . .
C44 C45 1.413(6) yes . .
C45 C46 1.357(7) yes . .
C46 C47 1.394(8) yes . .
C48 C49 1.412(6) yes . .
C48 C53 1.401(6) yes . .
C49 C50 1.376(8) yes . .
C50 C51 1.414(7) yes . .
C51 C52 1.383(6) yes . .
C52 C53 1.395(8) yes . .
C55 C56 1.377(8) yes . .
C55 C60 1.389(6) yes . .
C56 C57 1.407(11) yes . .
C57 C58 1.359(9) yes . .
C58 C59 1.362(12) yes . .
C59 C60 1.389(11) yes . .
C60 C61 1.523(10) yes . .
C61 C62 1.366(12) yes . .
C62 C63 1.528(10) yes . .
C63 C64 1.375(9) yes . .
C63 C68 1.394(6) yes . .
C64 C65 1.375(10) yes . .
C65 C66 1.362(8) yes . .
C66 C67 1.373(8) yes . .
C67 C68 1.373(7) yes . .
C69 C70 1.392(7) yes . .
C69 C74 1.391(7) yes . .
C70 C71 1.381(7) yes . .
C71 C72 1.397(9) yes . .
C72 C73 1.355(10) yes . .
C73 C74 1.397(7) yes . .
C74 C75 1.521(8) yes . .
C75 C76 1.501(8) yes . .
C76 C77 1.494(7) yes . .
C77 C78 1.388(8) yes . .
C77 C82 1.389(7) yes . .
C78 C79 1.368(7) yes . .
C79 C80 1.375(8) yes . .
C80 C81 1.388(7) yes . .
C81 C82 1.376(6) yes . .
C83 C84 1.359(8) yes . .
C83 C84 1.359(8) yes . 2_656
C84 C85 1.384(10) yes . .
C85 C86 1.371(9) yes . .
C87 C88 1.355(9) yes . .
C87 C92 1.382(10) yes . .
C88 C89 1.375(11) yes . .
C89 C90 1.370(12) yes . .
C90 C91 1.384(10) yes . .
C91 C92 1.363(11) yes . .
C2 H1 0.930 no . .
C4 H2 0.930 no . .
C5 H3 0.930 no . .
C8 H4 0.930 no . .
C9 H5 0.930 no . .
C11 H6 0.930 no . .
C13 H7 0.960 no . .
C13 H8 0.960 no . .
C13 H9 0.960 no . .
C15 H10 0.930 no . .
C16 H11 0.930 no . .
C17 H12 0.930 no . .
C18 H13 0.930 no . .
C20 H14 0.970 no . .
C20 H15 0.970 no . .
C21 H16 0.970 no . .
C21 H17 0.970 no . .
C23 H18 0.930 no . .
C24 H19 0.930 no . .
C25 H20 0.930 no . .
C26 H21 0.930 no . .
C29 H22 0.930 no . .
C30 H23 0.930 no . .
C31 H24 0.930 no . .
C32 H25 0.930 no . .
C34 H26 0.970 no . .
C34 H27 0.970 no . .
C35 H28 0.970 no . .
C35 H29 0.970 no . .
C37 H30 0.930 no . .
C38 H31 0.930 no . .
C39 H32 0.930 no . .
C40 H33 0.930 no . .
C43 H34 0.930 no . .
C45 H35 0.930 no . .
C46 H36 0.930 no . .
C49 H37 0.930 no . .
C50 H38 0.930 no . .
C52 H39 0.930 no . .
C54 H40 0.960 no . .
C54 H41 0.960 no . .
C54 H42 0.960 no . .
C56 H43 0.930 no . .
C57 H44 0.930 no . .
C58 H45 0.930 no . .
C59 H46 0.930 no . .
C61 H47 0.970 no . .
C61 H48 0.970 no . .
C62 H49 0.970 no . .
C62 H50 0.970 no . .
C64 H51 0.930 no . .
C65 H52 0.930 no . .
C66 H53 0.930 no . .
C67 H54 0.930 no . .
C70 H55 0.930 no . .
C71 H56 0.930 no . .
C72 H57 0.930 no . .
C73 H58 0.930 no . .
C75 H59 0.970 no . .
C75 H60 0.970 no . .
C76 H61 0.970 no . .
C76 H62 0.970 no . .
C78 H63 0.930 no . .
C79 H64 0.930 no . .
C80 H65 0.930 no . .
C81 H66 0.930 no . .
C84 H67 0.930 no . .
C85 H68 0.930 no . .
C86 H69 0.930 no . .
C88 H70 0.930 no . .
C89 H71 0.930 no . .
C90 H72 0.930 no . .
C91 H73 0.930 no . .
C92 H74 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
F1 Sb1 F2 88.95(18) yes . . .
F1 Sb1 F3 91.19(16) yes . . .
F1 Sb1 F4 179.37(15) yes . . .
F1 Sb1 F5 91.76(19) yes . . .
F1 Sb1 F6 89.51(17) yes . . .
F2 Sb1 F3 87.69(16) yes . . .
F2 Sb1 F4 90.49(17) yes . . .
F2 Sb1 F5 178.60(16) yes . . .
F2 Sb1 F6 92.08(17) yes . . .
F3 Sb1 F4 89.06(16) yes . . .
F3 Sb1 F5 91.09(17) yes . . .
F3 Sb1 F6 179.3(2) yes . . .
F4 Sb1 F5 88.81(18) yes . . .
F4 Sb1 F6 90.23(17) yes . . .
F5 Sb1 F6 89.13(18) yes . . .
F7 Sb2 F8 90.5(2) yes . . .
F7 Sb2 F9 86.6(3) yes . . .
F7 Sb2 F10 178.5(3) yes . . .
F7 Sb2 F11 90.2(3) yes . . .
F7 Sb2 F12 93.0(3) yes . . .
F8 Sb2 F9 86.9(3) yes . . .
F8 Sb2 F10 88.2(3) yes . . .
F8 Sb2 F11 179.2(3) yes . . .
F8 Sb2 F12 88.3(3) yes . . .
F9 Sb2 F10 92.6(3) yes . . .
F9 Sb2 F11 92.8(4) yes . . .
F9 Sb2 F12 175.2(3) yes . . .
F10 Sb2 F11 91.1(3) yes . . .
F10 Sb2 F12 87.7(3) yes . . .
F11 Sb2 F12 92.0(4) yes . . .
C1 S1 C12 101.1(2) yes . . .
C42 S2 C53 102.8(3) yes . . .
C6 N1 C7 123.2(4) yes . . .
C6 N1 C13 118.6(4) yes . . .
C7 N1 C13 118.0(4) yes . . .
C3 N2 C14 121.1(4) yes . . .
C3 N2 C27 121.0(4) yes . . .
C14 N2 C27 116.6(4) yes . . .
C10 N3 C28 122.6(4) yes . . .
C10 N3 C41 120.1(4) yes . . .
C28 N3 C41 117.3(4) yes . . .
C47 N4 C48 124.8(4) yes . . .
C47 N4 C54 117.4(4) yes . . .
C48 N4 C54 117.8(4) yes . . .
C44 N5 C55 121.4(4) yes . . .
C44 N5 C68 121.6(5) yes . . .
C55 N5 C68 116.8(4) yes . . .
C51 N6 C69 121.4(4) yes . . .
C51 N6 C82 119.5(4) yes . . .
C69 N6 C82 117.4(5) yes . . .
S1 C1 C2 116.9(3) yes . . .
S1 C1 C6 121.6(4) yes . . .
C2 C1 C6 121.3(4) yes . . .
C1 C2 C3 120.6(4) yes . . .
N2 C3 C2 121.7(4) yes . . .
N2 C3 C4 120.6(4) yes . . .
C2 C3 C4 117.7(4) yes . . .
C3 C4 C5 121.4(4) yes . . .
C4 C5 C6 121.6(4) yes . . .
N1 C6 C1 122.3(4) yes . . .
N1 C6 C5 120.3(4) yes . . .
C1 C6 C5 117.3(4) yes . . .
N1 C7 C8 121.9(4) yes . . .
N1 C7 C12 120.9(5) yes . . .
C8 C7 C12 117.2(4) yes . . .
C7 C8 C9 121.9(4) yes . . .
C8 C9 C10 121.0(5) yes . . .
N3 C10 C9 120.8(5) yes . . .
N3 C10 C11 121.5(4) yes . . .
C9 C10 C11 117.6(4) yes . . .
C10 C11 C12 122.0(4) yes . . .
S1 C12 C7 121.8(4) yes . . .
S1 C12 C11 117.8(3) yes . . .
C7 C12 C11 120.4(5) yes . . .
N2 C14 C15 119.0(6) yes . . .
N2 C14 C19 118.9(5) yes . . .
C15 C14 C19 122.1(5) yes . . .
C14 C15 C16 118.4(7) yes . . .
C15 C16 C17 120.9(7) yes . . .
C16 C17 C18 119.8(7) yes . . .
C17 C18 C19 122.6(10) yes . . .
C14 C19 C18 116.1(7) yes . . .
C14 C19 C20 122.3(7) yes . . .
C18 C19 C20 121.6(9) yes . . .
C19 C20 C21 128.4(11) yes . . .
C20 C21 C22 125.3(10) yes . . .
C21 C22 C23 121.6(7) yes . . .
C21 C22 C27 123.4(6) yes . . .
C23 C22 C27 114.9(6) yes . . .
C22 C23 C24 119.6(7) yes . . .
C23 C24 C25 122.8(6) yes . . .
C24 C25 C26 118.0(6) yes . . .
C25 C26 C27 122.2(6) yes . . .
N2 C27 C22 118.7(5) yes . . .
N2 C27 C26 118.9(5) yes . . .
C22 C27 C26 122.5(5) yes . . .
N3 C28 C29 118.8(6) yes . . .
N3 C28 C33 119.6(5) yes . . .
C29 C28 C33 121.5(6) yes . . .
C28 C29 C30 121.8(6) yes . . .
C29 C30 C31 119.0(6) yes . . .
C30 C31 C32 120.4(7) yes . . .
C31 C32 C33 121.9(7) yes . . .
C28 C33 C32 115.4(6) yes . . .
C28 C33 C34 127.9(7) yes . . .
C32 C33 C34 116.7(7) yes . . .
C33 C34 C35 119.6(8) yes . . .
C34 C35 C36 113.6(6) yes . . .
C35 C36 C37 125.4(6) yes . . .
C35 C36 C41 118.8(5) yes . . .
C37 C36 C41 115.8(6) yes . . .
C36 C37 C38 122.3(6) yes . . .
C37 C38 C39 120.4(5) yes . . .
C38 C39 C40 120.6(6) yes . . .
C39 C40 C41 118.7(5) yes . . .
N3 C41 C36 117.3(5) yes . . .
N3 C41 C40 120.4(5) yes . . .
C36 C41 C40 122.3(4) yes . . .
S2 C42 C43 115.6(4) yes . . .
S2 C42 C47 123.4(4) yes . . .
C43 C42 C47 121.0(5) yes . . .
C42 C43 C44 121.1(4) yes . . .
N5 C44 C43 120.9(4) yes . . .
N5 C44 C45 121.7(5) yes . . .
C43 C44 C45 117.4(4) yes . . .
C44 C45 C46 120.8(5) yes . . .
C45 C46 C47 122.7(4) yes . . .
N4 C47 C42 121.5(5) yes . . .
N4 C47 C46 122.1(4) yes . . .
C42 C47 C46 116.4(4) yes . . .
N4 C48 C49 120.3(4) yes . . .
N4 C48 C53 123.6(4) yes . . .
C49 C48 C53 116.2(5) yes . . .
C48 C49 C50 121.9(4) yes . . .
C49 C50 C51 121.1(4) yes . . .
N6 C51 C50 121.2(4) yes . . .
N6 C51 C52 121.2(4) yes . . .
C50 C51 C52 117.5(5) yes . . .
C51 C52 C53 121.1(4) yes . . .
S2 C53 C48 123.0(4) yes . . .
S2 C53 C52 114.9(3) yes . . .
C48 C53 C52 122.0(4) yes . . .
N5 C55 C56 120.2(4) yes . . .
N5 C55 C60 117.9(5) yes . . .
C56 C55 C60 121.9(6) yes . . .
C55 C56 C57 118.9(5) yes . . .
C56 C57 C58 119.5(7) yes . . .
C57 C58 C59 120.7(8) yes . . .
C58 C59 C60 121.9(6) yes . . .
C55 C60 C59 117.0(6) yes . . .
C55 C60 C61 118.6(7) yes . . .
C59 C60 C61 124.4(6) yes . . .
C60 C61 C62 117.4(7) yes . . .
C61 C62 C63 125.3(6) yes . . .
C62 C63 C64 119.7(5) yes . . .
C62 C63 C68 122.9(5) yes . . .
C64 C63 C68 117.2(5) yes . . .
C63 C64 C65 121.8(5) yes . . .
C64 C65 C66 120.7(6) yes . . .
C65 C66 C67 118.4(6) yes . . .
C66 C67 C68 121.6(4) yes . . .
N5 C68 C63 121.0(4) yes . . .
N5 C68 C67 118.8(4) yes . . .
C63 C68 C67 120.3(5) yes . . .
N6 C69 C70 116.9(4) yes . . .
N6 C69 C74 122.2(4) yes . . .
C70 C69 C74 120.9(4) yes . . .
C69 C70 C71 121.5(5) yes . . .
C70 C71 C72 117.6(6) yes . . .
C71 C72 C73 120.4(5) yes . . .
C72 C73 C74 123.3(6) yes . . .
C69 C74 C73 116.2(5) yes . . .
C69 C74 C75 125.3(5) yes . . .
C73 C74 C75 118.5(5) yes . . .
C74 C75 C76 118.5(5) yes . . .
C75 C76 C77 112.8(5) yes . . .
C76 C77 C78 123.8(5) yes . . .
C76 C77 C82 117.5(5) yes . . .
C78 C77 C82 118.6(5) yes . . .
C77 C78 C79 120.6(5) yes . . .
C78 C79 C80 120.3(5) yes . . .
C79 C80 C81 120.3(5) yes . . .
C80 C81 C82 119.0(5) yes . . .
N6 C82 C77 117.8(4) yes . . .
N6 C82 C81 121.0(4) yes . . .
C77 C82 C81 121.2(5) yes . . .
Cl1 C83 C84 117.2(4) yes . . .
Cl1 C83 C84 117.2(4) yes . . 2_656
C84 C83 C84 125.7(7) yes . . 2_656
C83 C84 C85 116.3(6) yes . . .
C84 C85 C86 120.7(7) yes . . .
C85 C86 C85 120.3(8) yes . . 2_656
Cl2 C87 C88 120.2(5) yes . . .
Cl2 C87 C92 119.4(5) yes . . .
C88 C87 C92 120.4(7) yes . . .
C87 C88 C89 120.0(6) yes . . .
C88 C89 C90 120.6(7) yes . . .
C89 C90 C91 118.8(8) yes . . .
C90 C91 C92 120.8(7) yes . . .
C87 C92 C91 119.4(6) yes . . .
C1 C2 H1 119.570 no . . .
C3 C2 H1 119.807 no . . .
C3 C4 H2 119.120 no . . .
C5 C4 H2 119.418 no . . .
C4 C5 H3 119.334 no . . .
C6 C5 H3 119.044 no . . .
C7 C8 H4 118.519 no . . .
C9 C8 H4 119.629 no . . .
C8 C9 H5 119.361 no . . .
C10 C9 H5 119.669 no . . .
C10 C11 H6 119.013 no . . .
C12 C11 H6 119.021 no . . .
N1 C13 H7 109.919 no . . .
N1 C13 H8 109.537 no . . .
N1 C13 H9 109.044 no . . .
H7 C13 H8 109.436 no . . .
H7 C13 H9 109.443 no . . .
H8 C13 H9 109.447 no . . .
C14 C15 H10 119.888 no . . .
C16 C15 H10 121.678 no . . .
C15 C16 H11 119.138 no . . .
C17 C16 H11 120.005 no . . .
C16 C17 H12 119.823 no . . .
C18 C17 H12 120.297 no . . .
C17 C18 H13 118.208 no . . .
C19 C18 H13 119.142 no . . .
C19 C20 H14 113.185 no . . .
C19 C20 H15 114.803 no . . .
C21 C20 H14 96.356 no . . .
C21 C20 H15 94.245 no . . .
H14 C20 H15 106.393 no . . .
C20 C21 H16 96.527 no . . .
C20 C21 H17 98.655 no . . .
C22 C21 H16 111.929 no . . .
C22 C21 H17 114.786 no . . .
H16 C21 H17 107.003 no . . .
C22 C23 H18 119.223 no . . .
C24 C23 H18 121.205 no . . .
C23 C24 H19 118.149 no . . .
C25 C24 H19 119.007 no . . .
C24 C25 H20 120.341 no . . .
C26 C25 H20 121.676 no . . .
C25 C26 H21 119.048 no . . .
C27 C26 H21 118.760 no . . .
C28 C29 H22 118.392 no . . .
C30 C29 H22 119.841 no . . .
C29 C30 H23 120.339 no . . .
C31 C30 H23 120.669 no . . .
C30 C31 H24 120.058 no . . .
C32 C31 H24 119.495 no . . .
C31 C32 H25 119.973 no . . .
C33 C32 H25 118.171 no . . .
C33 C34 H26 109.604 no . . .
C33 C34 H27 108.005 no . . .
C35 C34 H26 105.979 no . . .
C35 C34 H27 103.897 no . . .
H26 C34 H27 109.366 no . . .
C34 C35 H28 104.761 no . . .
C34 C35 H29 106.266 no . . .
C36 C35 H28 111.370 no . . .
C36 C35 H29 111.305 no . . .
H28 C35 H29 109.181 no . . .
C36 C37 H30 118.449 no . . .
C38 C37 H30 119.295 no . . .
C37 C38 H31 119.198 no . . .
C39 C38 H31 120.381 no . . .
C38 C39 H32 119.745 no . . .
C40 C39 H32 119.680 no . . .
C39 C40 H33 121.396 no . . .
C41 C40 H33 119.947 no . . .
C42 C43 H34 119.429 no . . .
C44 C43 H34 119.441 no . . .
C44 C45 H35 119.592 no . . .
C46 C45 H35 119.577 no . . .
C45 C46 H36 119.075 no . . .
C47 C46 H36 118.228 no . . .
C48 C49 H37 118.778 no . . .
C50 C49 H37 119.329 no . . .
C49 C50 H38 119.440 no . . .
C51 C50 H38 119.444 no . . .
C51 C52 H39 119.865 no . . .
C53 C52 H39 119.037 no . . .
N4 C54 H40 109.000 no . . .
N4 C54 H41 109.793 no . . .
N4 C54 H42 109.706 no . . .
H40 C54 H41 109.432 no . . .
H40 C54 H42 109.443 no . . .
H41 C54 H42 109.452 no . . .
C55 C56 H43 120.534 no . . .
C57 C56 H43 120.595 no . . .
C56 C57 H44 120.006 no . . .
C58 C57 H44 120.469 no . . .
C57 C58 H45 119.159 no . . .
C59 C58 H45 120.093 no . . .
C58 C59 H46 118.699 no . . .
C60 C59 H46 119.355 no . . .
C60 C61 H47 113.053 no . . .
C60 C61 H48 112.710 no . . .
C62 C61 H47 101.586 no . . .
C62 C61 H48 102.707 no . . .
H47 C61 H48 108.290 no . . .
C61 C62 H49 100.066 no . . .
C61 C62 H50 99.042 no . . .
C63 C62 H49 111.340 no . . .
C63 C62 H50 111.280 no . . .
H49 C62 H50 108.087 no . . .
C63 C64 H51 118.728 no . . .
C65 C64 H51 119.437 no . . .
C64 C65 H52 119.753 no . . .
C66 C65 H52 119.580 no . . .
C65 C66 H53 120.525 no . . .
C67 C66 H53 121.117 no . . .
C66 C67 H54 119.323 no . . .
C68 C67 H54 119.058 no . . .
C69 C70 H55 119.348 no . . .
C71 C70 H55 119.082 no . . .
C70 C71 H56 121.445 no . . .
C72 C71 H56 120.900 no . . .
C71 C72 H57 120.033 no . . .
C73 C72 H57 119.552 no . . .
C72 C73 H58 118.567 no . . .
C74 C73 H58 118.128 no . . .
C74 C75 H59 107.497 no . . .
C74 C75 H60 106.641 no . . .
C76 C75 H59 107.761 no . . .
C76 C75 H60 106.702 no . . .
H59 C75 H60 109.492 no . . .
C75 C76 H61 109.308 no . . .
C75 C76 H62 109.837 no . . .
C77 C76 H61 107.471 no . . .
C77 C76 H62 107.919 no . . .
H61 C76 H62 109.459 no . . .
C77 C78 H63 119.784 no . . .
C79 C78 H63 119.612 no . . .
C78 C79 H64 120.010 no . . .
C80 C79 H64 119.666 no . . .
C79 C80 H65 119.891 no . . .
C81 C80 H65 119.824 no . . .
C80 C81 H66 120.771 no . . .
C82 C81 H66 120.213 no . . .
C83 C84 H67 121.407 no . . .
C85 C84 H67 122.262 no . . .
C84 C85 H68 119.612 no . . .
C86 C85 H68 119.700 no . . .
C85 C86 H69 119.860 no . . .
C85 C86 H69 119.860 no 2_656 . .
C87 C88 H70 119.582 no . . .
C89 C88 H70 120.398 no . . .
C88 C89 H71 119.412 no . . .
C90 C89 H71 119.954 no . . .
C89 C90 H72 121.125 no . . .
C91 C90 H72 120.100 no . . .
C90 C91 H73 120.301 no . . .
C92 C91 H73 118.856 no . . .
C87 C92 H74 120.010 no . . .
C91 C92 H74 120.632 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 23.1(4) no . . . .
C1 S1 C12 C11 -159.8(3) no . . . .
C12 S1 C1 C2 161.2(4) no . . . .
C12 S1 C1 C6 -24.3(4) no . . . .
C42 S2 C53 C48 -0.3(4) no . . . .
C42 S2 C53 C52 -177.9(3) no . . . .
C53 S2 C42 C43 173.3(3) no . . . .
C53 S2 C42 C47 -8.4(4) no . . . .
C6 N1 C7 C8 154.7(4) no . . . .
C6 N1 C7 C12 -24.0(7) no . . . .
C7 N1 C6 C1 22.9(7) no . . . .
C7 N1 C6 C5 -157.4(4) no . . . .
C13 N1 C6 C1 -162.9(4) no . . . .
C13 N1 C6 C5 16.8(7) no . . . .
C13 N1 C7 C8 -19.5(6) no . . . .
C13 N1 C7 C12 161.8(4) no . . . .
C3 N2 C14 C15 76.1(6) no . . . .
C3 N2 C14 C19 -101.3(5) no . . . .
C14 N2 C3 C2 171.7(4) no . . . .
C14 N2 C3 C4 -7.7(7) no . . . .
C3 N2 C27 C22 100.3(6) no . . . .
C3 N2 C27 C26 -80.0(5) no . . . .
C27 N2 C3 C2 4.8(7) no . . . .
C27 N2 C3 C4 -174.6(4) no . . . .
C14 N2 C27 C22 -67.2(5) no . . . .
C14 N2 C27 C26 112.6(5) no . . . .
C27 N2 C14 C15 -116.4(5) no . . . .
C27 N2 C14 C19 66.1(5) no . . . .
C10 N3 C28 C29 61.8(6) no . . . .
C10 N3 C28 C33 -120.3(5) no . . . .
C28 N3 C10 C9 4.5(7) no . . . .
C28 N3 C10 C11 -178.1(4) no . . . .
C10 N3 C41 C36 108.1(5) no . . . .
C10 N3 C41 C40 -73.1(5) no . . . .
C41 N3 C10 C9 -173.9(4) no . . . .
C41 N3 C10 C11 3.5(7) no . . . .
C28 N3 C41 C36 -70.4(5) no . . . .
C28 N3 C41 C40 108.4(5) no . . . .
C41 N3 C28 C29 -119.8(4) no . . . .
C41 N3 C28 C33 58.1(5) no . . . .
C47 N4 C48 C49 175.5(3) no . . . .
C47 N4 C48 C53 -4.8(6) no . . . .
C48 N4 C47 C42 -4.6(6) no . . . .
C48 N4 C47 C46 177.5(3) no . . . .
C54 N4 C47 C42 173.5(3) no . . . .
C54 N4 C47 C46 -4.4(5) no . . . .
C54 N4 C48 C49 -2.6(5) no . . . .
C54 N4 C48 C53 177.1(4) no . . . .
C44 N5 C55 C56 74.5(5) no . . . .
C44 N5 C55 C60 -106.5(4) no . . . .
C55 N5 C44 C43 170.3(3) no . . . .
C55 N5 C44 C45 -8.5(6) no . . . .
C44 N5 C68 C63 111.5(5) no . . . .
C44 N5 C68 C67 -68.8(6) no . . . .
C68 N5 C44 C43 -4.0(6) no . . . .
C68 N5 C44 C45 177.1(3) no . . . .
C55 N5 C68 C63 -63.1(6) no . . . .
C55 N5 C68 C67 116.6(5) no . . . .
C68 N5 C55 C56 -110.9(4) no . . . .
C68 N5 C55 C60 68.1(5) no . . . .
C51 N6 C69 C70 68.9(6) no . . . .
C51 N6 C69 C74 -111.3(5) no . . . .
C69 N6 C51 C50 -7.8(6) no . . . .
C69 N6 C51 C52 170.5(4) no . . . .
C51 N6 C82 C77 91.3(5) no . . . .
C51 N6 C82 C81 -87.1(6) no . . . .
C82 N6 C51 C50 -172.5(3) no . . . .
C82 N6 C51 C52 5.8(6) no . . . .
C69 N6 C82 C77 -74.0(6) no . . . .
C69 N6 C82 C81 107.6(5) no . . . .
C82 N6 C69 C70 -126.1(4) no . . . .
C82 N6 C69 C74 53.7(6) no . . . .
S1 C1 C2 C3 175.6(3) no . . . .
S1 C1 C6 N1 5.0(7) no . . . .
S1 C1 C6 C5 -174.7(3) no . . . .
C2 C1 C6 N1 179.3(4) no . . . .
C2 C1 C6 C5 -0.4(7) no . . . .
C6 C1 C2 C3 1.1(7) no . . . .
C1 C2 C3 N2 180.0(4) no . . . .
C1 C2 C3 C4 -0.7(7) no . . . .
N2 C3 C4 C5 179.0(4) no . . . .
C2 C3 C4 C5 -0.4(7) no . . . .
C3 C4 C5 C6 1.1(8) no . . . .
C4 C5 C6 N1 179.6(5) no . . . .
C4 C5 C6 C1 -0.7(7) no . . . .
N1 C7 C8 C9 -179.5(4) no . . . .
N1 C7 C12 S1 -2.8(6) no . . . .
N1 C7 C12 C11 -179.8(4) no . . . .
C8 C7 C12 S1 178.5(4) no . . . .
C8 C7 C12 C11 1.4(6) no . . . .
C12 C7 C8 C9 -0.8(7) no . . . .
C7 C8 C9 C10 -1.5(7) no . . . .
C8 C9 C10 N3 -179.6(4) no . . . .
C8 C9 C10 C11 3.0(7) no . . . .
N3 C10 C11 C12 -179.7(4) no . . . .
C9 C10 C11 C12 -2.3(7) no . . . .
C10 C11 C12 S1 -177.1(4) no . . . .
C10 C11 C12 C7 0.1(7) no . . . .
N2 C14 C15 C16 -175.9(4) no . . . .
N2 C14 C19 C18 178.3(4) no . . . .
N2 C14 C19 C20 -1.0(8) no . . . .
C15 C14 C19 C18 0.9(8) no . . . .
C15 C14 C19 C20 -178.4(5) no . . . .
C19 C14 C15 C16 1.5(8) no . . . .
C14 C15 C16 C17 -2.7(8) no . . . .
C15 C16 C17 C18 1.4(11) no . . . .
C16 C17 C18 C19 1.1(14) no . . . .
C17 C18 C19 C14 -2.2(12) no . . . .
C17 C18 C19 C20 177.1(8) no . . . .
C14 C19 C20 C21 -36.1(16) no . . . .
C18 C19 C20 C21 144.7(11) no . . . .
C19 C20 C21 C22 1(2) no . . . .
C20 C21 C22 C23 -143.0(10) no . . . .
C20 C21 C22 C27 33.5(14) no . . . .
C21 C22 C23 C24 176.1(6) no . . . .
C21 C22 C27 N2 2.5(9) no . . . .
C21 C22 C27 C26 -177.3(6) no . . . .
C23 C22 C27 N2 179.2(5) no . . . .
C23 C22 C27 C26 -0.6(8) no . . . .
C27 C22 C23 C24 -0.7(9) no . . . .
C22 C23 C24 C25 2.6(10) no . . . .
C23 C24 C25 C26 -3.0(9) no . . . .
C24 C25 C26 C27 1.6(8) no . . . .
C25 C26 C27 N2 -179.6(5) no . . . .
C25 C26 C27 C22 0.2(7) no . . . .
N3 C28 C29 C30 178.4(3) no . . . .
N3 C28 C33 C32 -177.7(3) no . . . .
N3 C28 C33 C34 0.1(7) no . . . .
C29 C28 C33 C32 0.2(6) no . . . .
C29 C28 C33 C34 178.0(4) no . . . .
C33 C28 C29 C30 0.5(7) no . . . .
C28 C29 C30 C31 -0.9(7) no . . . .
C29 C30 C31 C32 0.6(7) no . . . .
C30 C31 C32 C33 0.1(8) no . . . .
C31 C32 C33 C28 -0.4(7) no . . . .
C31 C32 C33 C34 -178.6(5) no . . . .
C28 C33 C34 C35 -0.2(8) no . . . .
C32 C33 C34 C35 177.7(5) no . . . .
C33 C34 C35 C36 -54.9(8) no . . . .
C34 C35 C36 C37 -110.8(7) no . . . .
C34 C35 C36 C41 71.0(8) no . . . .
C35 C36 C37 C38 -179.1(6) no . . . .
C35 C36 C41 N3 -3.2(8) no . . . .
C35 C36 C41 C40 178.0(5) no . . . .
C37 C36 C41 N3 178.5(5) no . . . .
C37 C36 C41 C40 -0.3(8) no . . . .
C41 C36 C37 C38 -0.9(9) no . . . .
C36 C37 C38 C39 2.3(10) no . . . .
C37 C38 C39 C40 -2.5(10) no . . . .
C38 C39 C40 C41 1.3(8) no . . . .
C39 C40 C41 N3 -178.7(5) no . . . .
C39 C40 C41 C36 0.1(8) no . . . .
S2 C42 C43 C44 174.6(3) no . . . .
S2 C42 C47 N4 11.5(5) no . . . .
S2 C42 C47 C46 -170.5(3) no . . . .
C43 C42 C47 N4 -170.3(3) no . . . .
C43 C42 C47 C46 7.7(5) no . . . .
C47 C42 C43 C44 -3.7(6) no . . . .
C42 C43 C44 N5 178.5(3) no . . . .
C42 C43 C44 C45 -2.7(6) no . . . .
N5 C44 C45 C46 -176.2(4) no . . . .
C43 C44 C45 C46 4.9(6) no . . . .
C44 C45 C46 C47 -0.7(6) no . . . .
C45 C46 C47 N4 172.5(4) no . . . .
C45 C46 C47 C42 -5.5(6) no . . . .
N4 C48 C49 C50 178.4(4) no . . . .
N4 C48 C53 S2 6.6(6) no . . . .
N4 C48 C53 C52 -175.9(3) no . . . .
C49 C48 C53 S2 -173.7(3) no . . . .
C49 C48 C53 C52 3.8(6) no . . . .
C53 C48 C49 C50 -1.3(6) no . . . .
C48 C49 C50 C51 -2.4(7) no . . . .
C49 C50 C51 N6 -178.1(4) no . . . .
C49 C50 C51 C52 3.5(6) no . . . .
N6 C51 C52 C53 -179.4(3) no . . . .
C50 C51 C52 C53 -1.0(6) no . . . .
C51 C52 C53 S2 175.0(3) no . . . .
C51 C52 C53 C48 -2.7(6) no . . . .
N5 C55 C56 C57 176.1(4) no . . . .
N5 C55 C60 C59 -175.4(4) no . . . .
N5 C55 C60 C61 5.7(6) no . . . .
C56 C55 C60 C59 3.6(7) no . . . .
C56 C55 C60 C61 -175.3(4) no . . . .
C60 C55 C56 C57 -3.0(7) no . . . .
C55 C56 C57 C58 0.3(7) no . . . .
C56 C57 C58 C59 1.5(8) no . . . .
C57 C58 C59 C60 -0.7(10) no . . . .
C58 C59 C60 C55 -1.8(9) no . . . .
C58 C59 C60 C61 177.0(5) no . . . .
C55 C60 C61 C62 -66.0(9) no . . . .
C59 C60 C61 C62 115.2(8) no . . . .
C60 C61 C62 C63 43.3(13) no . . . .
C61 C62 C63 C64 -168.1(8) no . . . .
C61 C62 C63 C68 7.5(13) no . . . .
C62 C63 C64 C65 177.5(7) no . . . .
C62 C63 C68 N5 2.6(9) no . . . .
C62 C63 C68 C67 -177.1(6) no . . . .
C64 C63 C68 N5 178.4(5) no . . . .
C64 C63 C68 C67 -1.4(9) no . . . .
C68 C63 C64 C65 1.7(10) no . . . .
C63 C64 C65 C66 -1.1(12) no . . . .
C64 C65 C66 C67 0.2(12) no . . . .
C65 C66 C67 C68 0.0(10) no . . . .
C66 C67 C68 N5 -179.2(6) no . . . .
C66 C67 C68 C63 0.6(9) no . . . .
N6 C69 C70 C71 -179.8(4) no . . . .
N6 C69 C74 C73 -178.6(4) no . . . .
N6 C69 C74 C75 2.9(8) no . . . .
C70 C69 C74 C73 1.2(8) no . . . .
C70 C69 C74 C75 -177.4(5) no . . . .
C74 C69 C70 C71 0.4(8) no . . . .
C69 C70 C71 C72 -1.2(8) no . . . .
C70 C71 C72 C73 0.4(9) no . . . .
C71 C72 C73 C74 1.3(10) no . . . .
C72 C73 C74 C69 -2.0(9) no . . . .
C72 C73 C74 C75 176.6(6) no . . . .
C69 C74 C75 C76 3.8(9) no . . . .
C73 C74 C75 C76 -174.7(5) no . . . .
C74 C75 C76 C77 -61.2(7) no . . . .
C75 C76 C77 C78 -105.9(6) no . . . .
C75 C76 C77 C82 69.4(7) no . . . .
C76 C77 C78 C79 176.7(6) no . . . .
C76 C77 C82 N6 3.8(8) no . . . .
C76 C77 C82 C81 -177.8(5) no . . . .
C78 C77 C82 N6 179.4(5) no . . . .
C78 C77 C82 C81 -2.2(9) no . . . .
C82 C77 C78 C79 1.4(10) no . . . .
C77 C78 C79 C80 -0.2(10) no . . . .
C78 C79 C80 C81 -0.3(10) no . . . .
C79 C80 C81 C82 -0.4(9) no . . . .
C80 C81 C82 N6 -179.9(5) no . . . .
C80 C81 C82 C77 1.7(8) no . . . .
Cl1 C83 C84 C85 -179.8(3) no . . . .
Cl1 C83 C84 C85 -179.8(3) no . . 2_656 2_656
C84 C83 C84 C85 0.2(6) no . . 2_656 2_656
C84 C83 C84 C85 0.2(6) no 2_656 . . .
C83 C84 C85 C86 -0.3(7) no . . . .
C84 C85 C86 C85 0.2(6) no . . . 2_656
Cl2 C87 C88 C89 177.6(4) no . . . .
Cl2 C87 C92 C91 -179.0(4) no . . . .
C88 C87 C92 C91 -0.0(9) no . . . .
C92 C87 C88 C89 -1.3(9) no . . . .
C87 C88 C89 C90 1.6(10) no . . . .
C88 C89 C90 C91 -0.6(10) no . . . .
C89 C90 C91 C92 -0.8(10) no . . . .
C90 C91 C92 C87 1.1(9) 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 3.058(4) no . .
S2 N4 3.125(4) no . .
N2 C20 2.857(14) no . .
N2 C21 2.891(13) no . .
N3 C34 3.027(11) no . .
N3 C35 2.780(10) no . .
N5 C61 2.801(9) no . .
N5 C62 2.963(7) no . .
N6 C75 3.035(7) no . .
N6 C76 2.750(7) no . .
C1 C4 2.775(6) no . .
C1 C7 2.916(7) no . .
C2 C5 2.779(6) no . .
C2 C26 3.293(7) no . .
C2 C27 2.860(7) no . .
C3 C6 2.840(7) no . .
C3 C15 3.176(7) no . .
C3 C19 3.367(9) no . .
C3 C22 3.369(8) no . .
C3 C26 3.212(6) no . .
C4 C14 2.843(8) no . .
C4 C15 3.193(7) no . .
C5 C13 2.818(7) no . .
C6 C12 2.909(6) no . .
C7 C10 2.834(7) no . .
C8 C11 2.758(5) no . .
C8 C13 2.851(7) no . .
C9 C12 2.776(7) no . .
C9 C28 2.880(7) no . .
C9 C29 3.107(8) no . .
C10 C29 3.085(8) no . .
C10 C33 3.539(9) no . .
C10 C36 3.411(7) no . .
C10 C40 3.173(6) no . .
C11 C40 3.193(6) no . .
C11 C41 2.844(7) no . .
C14 C17 2.737(8) no . .
C14 C21 3.102(12) no . .
C14 C22 3.085(7) no . .
C14 C26 3.447(7) no . .
C15 C18 2.741(14) no . .
C15 C27 3.482(6) no . .
C16 C19 2.774(10) no . .
C19 C22 3.083(7) no . .
C19 C27 3.076(7) no . .
C20 C27 3.069(14) no . .
C22 C25 2.844(9) no . .
C23 C26 2.735(10) no . .
C24 C27 2.718(8) no . .
C28 C31 2.753(10) no . .
C28 C35 3.081(9) no . .
C28 C36 3.105(7) no . .
C28 C40 3.439(8) no . .
C29 C32 2.730(11) no . .
C29 C41 3.495(7) no . .
C30 C33 2.813(9) no . .
C33 C36 3.059(8) no . .
C33 C41 3.046(9) no . .
C34 C37 3.554(10) no . .
C34 C41 3.131(11) no . .
C36 C39 2.778(9) no . .
C37 C40 2.739(9) no . .
C38 C41 2.733(7) no . .
C42 C45 2.766(8) no . .
C42 C48 2.923(6) no . .
C43 C46 2.758(6) no . .
C43 C67 3.175(7) no . .
C43 C68 2.848(6) no . .
C44 C47 2.835(6) no . .
C44 C56 3.198(9) no . .
C44 C60 3.411(8) no . .
C44 C61 3.592(9) no . .
C44 C63 3.475(6) no . .
C44 C67 3.120(7) no . .
C45 C55 2.878(7) no . .
C45 C56 3.218(8) no . .
C46 C54 2.810(7) no . .
C47 C53 2.950(8) no . .
C48 C51 2.853(8) no . .
C49 C52 2.766(7) no . .
C49 C54 2.778(9) no . .
C50 C53 2.758(6) no . .
C50 C69 2.872(8) no . .
C50 C70 3.089(9) no . .
C51 C70 3.106(7) no . .
C51 C74 3.492(7) no . .
C51 C76 3.394(8) no . .
C51 C77 3.271(8) no . .
C51 C81 3.273(7) no . .
C52 C77 3.487(8) no . .
C52 C81 3.362(8) no . .
C52 C82 2.815(8) no . .
C55 C58 2.741(11) no . .
C55 C62 3.112(8) no . .
C55 C63 3.096(8) no . .
C55 C67 3.478(8) no . .
C56 C59 2.749(7) no . .
C56 C68 3.455(8) no . .
C57 C60 2.791(9) no . .
C59 C62 3.548(13) no . .
C60 C63 3.103(9) no . .
C60 C68 3.087(8) no . .
C61 C68 3.079(10) no . .
C63 C66 2.796(8) no . .
C64 C67 2.716(7) no . .
C65 C68 2.740(8) no . .
C69 C72 2.757(7) no . .
C69 C76 3.050(7) no . .
C69 C77 3.130(7) no . .
C69 C81 3.434(6) no . .
C70 C73 2.724(8) no . .
C70 C82 3.530(6) no . .
C71 C74 2.830(8) no . .
C74 C77 3.128(6) no . .
C74 C82 3.045(6) no . .
C75 C78 3.497(7) no . .
C75 C82 3.099(7) no . .
C77 C80 2.769(7) no . .
C78 C81 2.766(8) no . .
C79 C82 2.749(8) no . .
C83 C85 2.330(10) no . 2_656
C83 C86 2.687(12) no . .
C84 C85 2.769(10) no . 2_656
C87 C90 2.750(11) no . .
C88 C91 2.736(9) no . .
C89 C92 2.742(10) no . .
Cl2 F12 3.257(5) no . .
S1 F3 3.533(4) no . .
S1 F4 3.408(3) no . .
S1 C42 3.445(4) no . .
S1 C43 3.447(4) no . .
S2 C24 3.503(8) no . .
S2 C25 3.536(6) no . .
F1 C20 3.488(14) no . 7_566
F1 C24 3.377(8) no . 1_545
F1 C25 3.365(6) no . 1_545
F1 C37 3.532(6) no . 6_545
F1 C38 3.472(7) no . 6_545
F2 C38 3.446(8) no . 6_545
F2 C40 3.516(8) no . .
F2 C46 3.288(6) no . 6_545
F2 C54 3.350(7) no . 6_545
F3 S1 3.533(4) no . .
F3 C12 3.532(6) no . .
F3 C66 3.346(8) no . 1_545
F3 C79 3.211(7) no . 7_566
F3 C80 3.421(7) no . 7_566
F4 S1 3.408(3) no . .
F4 N4 3.051(5) no . .
F4 C11 3.355(6) no . .
F4 C39 3.459(8) no . .
F4 C40 3.209(8) no . .
F4 C46 3.214(6) no . .
F4 C47 3.101(5) no . .
F4 C54 3.185(5) no . .
F5 C20 3.339(13) no . 7_566
F5 C21 3.469(13) no . 7_566
F5 C48 3.461(5) no . .
F5 C53 3.564(6) no . .
F6 C45 3.511(7) no . 6_545
F6 C54 3.381(7) no . .
F6 C56 3.316(6) no . 6_545
F7 C13 3.213(7) no . 1_565
F7 C64 3.299(8) no . .
F7 C65 3.273(7) no . .
F8 C13 3.082(6) no . 1_565
F8 C73 3.521(9) no . 7_576
F8 C75 3.416(10) no . 7_576
F9 C8 3.236(8) no . 3_676
F9 C9 3.349(7) no . 3_676
F9 C89 3.569(10) no . 1_565
F10 C9 3.371(8) no . 3_676
F10 C33 3.490(7) no . 3_676
F10 C34 3.528(8) no . 3_676
F10 C85 3.493(10) no . .
F11 C61 3.572(13) no . 3_676
F11 C90 3.354(11) no . 3_676
F11 C91 3.202(11) no . 3_676
F12 Cl2 3.257(5) no . .
F12 C15 3.520(10) no . .
F12 C16 3.357(12) no . .
F12 C84 3.077(8) no . .
F12 C85 3.234(8) no . .
N4 F4 3.051(5) no . .
N4 C39 3.414(7) no . 6_555
N4 C40 3.422(6) no . 6_555
C4 C70 3.423(8) no . 7_566
C5 C87 3.593(7) no . .
C8 F9 3.236(8) no . 3_676
C9 F9 3.349(7) no . 3_676
C9 F10 3.371(8) no . 3_676
C11 F4 3.355(6) no . .
C12 F3 3.532(6) no . .
C13 F7 3.213(7) no . 1_545
C13 F8 3.082(6) no . 1_545
C15 F12 3.520(10) no . .
C16 F12 3.357(12) no . .
C20 F1 3.488(14) no . 7_566
C20 F5 3.339(13) no . 7_566
C21 F5 3.469(13) no . 7_566
C24 S2 3.503(8) no . .
C24 F1 3.377(8) no . 1_565
C25 S2 3.536(6) no . .
C25 F1 3.365(6) no . 1_565
C30 C56 3.529(8) no . 1_545
C30 C57 3.502(8) no . 1_545
C30 C88 3.509(7) no . 3_666
C33 F10 3.490(7) no . 3_676
C34 F10 3.528(8) no . 3_676
C37 F1 3.532(6) no . 6_555
C38 F1 3.472(7) no . 6_555
C38 F2 3.446(8) no . 6_555
C39 F4 3.459(8) no . .
C39 N4 3.414(7) no . 6_545
C39 C42 3.334(6) no . 6_545
C39 C47 3.265(7) no . 6_545
C40 F2 3.516(8) no . .
C40 F4 3.209(8) no . .
C40 N4 3.422(6) no . 6_545
C42 S1 3.445(4) no . .
C42 C39 3.334(6) no . 6_555
C43 S1 3.447(4) no . .
C45 F6 3.511(7) no . 6_555
C46 F2 3.288(6) no . 6_555
C46 F4 3.214(6) no . .
C47 F4 3.101(5) no . .
C47 C39 3.265(7) no . 6_555
C48 F5 3.461(5) no . .
C53 F5 3.564(6) no . .
C54 F2 3.350(7) no . 6_555
C54 F4 3.185(5) no . .
C54 F6 3.381(7) no . .
C56 F6 3.316(6) no . 6_555
C56 C30 3.529(8) no . 1_565
C57 C30 3.502(8) no . 1_565
C61 F11 3.572(13) no . 3_676
C64 F7 3.299(8) no . .
C65 F7 3.273(7) no . .
C66 F3 3.346(8) no . 1_565
C70 C4 3.423(8) no . 7_566
C73 F8 3.521(9) no . 7_576
C75 F8 3.416(10) no . 7_576
C79 F3 3.211(7) no . 7_566
C80 F3 3.421(7) no . 7_566
C84 F12 3.077(8) no . .
C85 F10 3.493(10) no . .
C85 F12 3.234(8) no . .
C87 C5 3.593(7) no . .
C88 C30 3.509(7) no . 3_666
C89 F9 3.569(10) no . 1_545
C90 F11 3.354(11) no . 3_676
C91 F11 3.202(11) no . 3_676
Cl1 H67 2.7770 no . .
Cl1 H67 2.7770 no . 2_656
Cl2 H70 2.7713 no . .
Cl2 H74 2.7852 no . .
S1 H1 2.7470 no . .
S1 H6 2.7358 no . .
S2 H34 2.6917 no . .
S2 H39 2.6856 no . .
N1 H3 2.5930 no . .
N1 H4 2.6043 no . .
N2 H1 2.6097 no . .
N2 H2 2.6002 no . .
N2 H10 2.5817 no . .
N2 H14 3.1174 no . .
N2 H16 3.1204 no . .
N2 H21 2.5648 no . .
N3 H5 2.6035 no . .
N3 H6 2.5947 no . .
N3 H22 2.5342 no . .
N3 H28 2.5966 no . .
N3 H33 2.6067 no . .
N4 H36 2.6008 no . .
N4 H37 2.5843 no . .
N5 H34 2.5918 no . .
N5 H35 2.6198 no . .
N5 H43 2.6203 no . .
N5 H47 2.7090 no . .
N5 H49 3.5391 no . .
N5 H54 2.5551 no . .
N6 H38 2.6173 no . .
N6 H39 2.5932 no . .
N6 H55 2.5398 no . .
N6 H61 2.5193 no . .
N6 H66 2.6211 no . .
C1 H3 3.2484 no . .
C2 H2 3.2531 no . .
C2 H21 3.2487 no . .
C3 H3 3.2546 no . .
C3 H10 3.1380 no . .
C3 H14 3.5354 no . .
C3 H16 3.5327 no . .
C3 H21 3.1490 no . .
C4 H1 3.2603 no . .
C4 H10 3.1590 no . .
C5 H7 2.8544 no . .
C5 H9 2.6602 no . .
C6 H1 3.2713 no . .
C6 H2 3.2577 no . .
C6 H7 2.6796 no . .
C6 H8 3.2316 no . .
C6 H9 2.6763 no . .
C7 H5 3.2549 no . .
C7 H6 3.2623 no . .
C7 H7 3.1014 no . .
C7 H8 2.4665 no . .
C7 H9 3.0248 no . .
C8 H8 2.3974 no . .
C8 H9 3.3285 no . .
C9 H6 3.2353 no . .
C9 H22 2.9033 no . .
C10 H4 3.2517 no . .
C10 H22 2.9150 no . .
C10 H28 3.0845 no . .
C10 H33 3.1009 no . .
C11 H5 3.2374 no . .
C11 H33 3.0990 no . .
C12 H4 3.2490 no . .
C13 H3 2.4758 no . .
C13 H4 2.5183 no . .
C14 H2 2.5122 no . .
C14 H11 3.2079 no . .
C14 H13 3.2127 no . .
C14 H14 2.9288 no . .
C14 H15 3.2842 no . .
C14 H16 3.5205 no . .
C14 H21 3.5633 no . .
C15 H2 2.6177 no . .
C15 H12 3.2247 no . .
C16 H2 3.4226 no . .
C16 H13 3.1736 no . .
C17 H10 3.2353 no . .
C18 H11 3.1788 no . .
C18 H14 3.0102 no . .
C18 H15 2.6590 no . .
C19 H2 3.2971 no . .
C19 H10 3.2553 no . .
C19 H12 3.2393 no . .
C19 H16 2.9938 no . .
C19 H17 3.0361 no . .
C20 H13 2.6555 no . .
C21 H18 2.7007 no . .
C22 H1 3.2618 no . .
C22 H14 2.9864 no . .
C22 H15 2.9771 no . .
C22 H19 3.2902 no . .
C22 H21 3.2452 no . .
C23 H16 3.0705 no . .
C23 H17 2.6793 no . .
C23 H20 3.2438 no . .
C24 H21 3.1473 no . .
C25 H18 3.2397 no . .
C26 H1 2.7677 no . .
C26 H19 3.1504 no . .
C27 H1 2.5364 no . .
C27 H14 3.5186 no . .
C27 H16 2.9316 no . .
C27 H17 3.3051 no . .
C27 H18 3.2287 no . .
C27 H20 3.2374 no . .
C28 H5 2.5543 no . .
C28 H23 3.2192 no . .
C28 H25 3.2332 no . .
C28 H26 3.2131 no . .
C28 H27 3.1775 no . .
C28 H28 3.0560 no . .
C28 H33 3.5679 no . .
C29 H5 2.6022 no . .
C29 H24 3.2078 no . .
C30 H5 3.5101 no . .
C30 H25 3.2149 no . .
C31 H22 3.2081 no . .
C32 H23 3.2160 no . .
C32 H26 2.7158 no . .
C32 H27 2.6904 no . .
C33 H5 3.4680 no . .
C33 H22 3.2357 no . .
C33 H24 3.2749 no . .
C33 H28 2.7566 no . .
C33 H29 3.3297 no . .
C34 H25 2.5964 no . .
C35 H30 2.7538 no . .
C36 H6 3.3245 no . .
C36 H26 3.2766 no . .
C36 H27 2.6389 no . .
C36 H31 3.2407 no . .
C36 H33 3.2508 no . .
C37 H27 3.3895 no . .
C37 H28 3.2625 no . .
C37 H29 2.6866 no . .
C37 H32 3.1725 no . .
C38 H33 3.2247 no . .
C39 H6 3.5260 no . .
C39 H30 3.1721 no . .
C40 H6 2.6347 no . .
C40 H31 3.2233 no . .
C41 H6 2.4992 no . .
C41 H27 3.4590 no . .
C41 H28 2.6772 no . .
C41 H29 3.2908 no . .
C41 H30 3.2149 no . .
C41 H32 3.2112 no . .
C42 H36 3.2346 no . .
C43 H35 3.2481 no . .
C43 H54 3.0585 no . .
C44 H36 3.2445 no . .
C44 H43 3.1275 no . .
C44 H47 3.1328 no . .
C44 H54 2.9991 no . .
C45 H34 3.2499 no . .
C45 H41 3.5935 no . .
C45 H43 3.0849 no . .
C46 H40 3.4508 no . .
C46 H41 2.3080 no . .
C46 H42 3.4541 no . .
C47 H34 3.2713 no . .
C47 H35 3.2452 no . .
C47 H40 3.0395 no . .
C47 H41 2.4524 no . .
C47 H42 3.0700 no . .
C48 H38 3.2682 no . .
C48 H39 3.2722 no . .
C48 H40 2.6607 no . .
C48 H41 3.2312 no . .
C48 H42 2.6656 no . .
C49 H40 2.6880 no . .
C49 H42 2.7181 no . .
C50 H39 3.2397 no . .
C50 H55 2.9430 no . .
C50 H61 3.5338 no . .
C51 H37 3.2629 no . .
C51 H55 2.9945 no . .
C51 H61 2.7777 no . .
C51 H66 3.2973 no . .
C52 H38 3.2318 no . .
C52 H61 3.1860 no . .
C52 H66 3.4305 no . .
C53 H37 3.2301 no . .
C54 H36 2.4591 no . .
C54 H37 2.4107 no . .
C55 H35 2.5558 no . .
C55 H44 3.2370 no . .
C55 H46 3.2123 no . .
C55 H47 2.7437 no . .
C55 H48 3.3206 no . .
C55 H50 3.5589 no . .
C56 H35 2.6720 no . .
C56 H45 3.2282 no . .
C57 H46 3.1939 no . .
C58 H43 3.2299 no . .
C59 H44 3.2052 no . .
C59 H47 3.2508 no . .
C59 H48 2.6951 no . .
C59 H50 3.4476 no . .
C60 H35 3.3988 no . .
C60 H43 3.2546 no . .
C60 H45 3.2411 no . .
C60 H49 3.2048 no . .
C60 H50 2.6944 no . .
C61 H46 2.7435 no . .
C62 H51 2.6304 no . .
C63 H34 3.3018 no . .
C63 H47 2.8353 no . .
C63 H48 3.2892 no . .
C63 H52 3.2354 no . .
C63 H54 3.2335 no . .
C64 H49 2.8502 no . .
C64 H50 2.7195 no . .
C64 H53 3.2200 no . .
C65 H54 3.1882 no . .
C66 H34 3.5571 no . .
C66 H51 3.2115 no . .
C67 H34 2.6859 no . .
C67 H52 3.1914 no . .
C68 H34 2.5166 no . .
C68 H47 3.1640 no . .
C68 H49 3.1570 no . .
C68 H50 3.2241 no . .
C68 H51 3.2051 no . .
C68 H53 3.2380 no . .
C69 H38 2.5473 no . .
C69 H56 3.2631 no . .
C69 H58 3.2054 no . .
C69 H59 3.1993 no . .
C69 H60 3.1421 no . .
C69 H61 2.9849 no . .
C69 H66 3.5629 no . .
C70 H38 2.5313 no . .
C70 H57 3.2215 no . .
C71 H38 3.4184 no . .
C71 H58 3.2209 no . .
C72 H55 3.2182 no . .
C73 H56 3.2289 no . .
C73 H59 2.6681 no . .
C73 H60 2.7355 no . .
C74 H38 3.4558 no . .
C74 H55 3.2537 no . .
C74 H57 3.2508 no . .
C74 H61 2.7986 no . .
C74 H62 3.4051 no . .
C75 H58 2.6128 no . .
C76 H63 2.7170 no . .
C77 H39 3.0703 no . .
C77 H59 3.3062 no . .
C77 H60 2.6463 no . .
C77 H64 3.2325 no . .
C77 H66 3.2461 no . .
C78 H60 3.3184 no . .
C78 H61 3.1933 no . .
C78 H62 2.5903 no . .
C78 H65 3.2162 no . .
C79 H66 3.2383 no . .
C80 H63 3.2157 no . .
C81 H39 2.8299 no . .
C81 H64 3.2334 no . .
C82 H39 2.4821 no . .
C82 H60 3.3787 no . .
C82 H61 2.6131 no . .
C82 H62 3.2440 no . .
C82 H63 3.2294 no . .
C82 H65 3.2218 no . .
C83 H67 2.0069 no . 2_656
C83 H68 3.1763 no . .
C83 H68 3.1763 no . 2_656
C84 H67 3.2476 no . 2_656
C84 H69 3.2314 no . .
C85 H68 3.2142 no . 2_656
C86 H67 3.2436 no . .
C86 H67 3.2436 no . 2_656
C86 H68 2.0018 no . 2_656
C87 H71 3.1987 no . .
C87 H73 3.2049 no . .
C88 H72 3.2281 no . .
C88 H74 3.2115 no . .
C89 H73 3.2136 no . .
C90 H70 3.2232 no . .
C90 H74 3.2307 no . .
C91 H71 3.2136 no . .
C92 H70 3.2129 no . .
C92 H72 3.2244 no . .
H1 H21 2.8563 no . .
H2 H3 2.2661 no . .
H2 H10 2.7010 no . .
H3 H7 2.4706 no . .
H3 H8 3.4141 no . .
H3 H9 2.0995 no . .
H4 H5 2.2863 no . .
H4 H7 3.3346 no . .
H4 H8 1.8753 no . .
H4 H9 2.8755 no . .
H5 H22 2.5577 no . .
H6 H33 2.6689 no . .
H10 H11 2.3151 no . .
H11 H12 2.3009 no . .
H12 H13 2.2431 no . .
H13 H14 3.1318 no . .
H13 H15 2.4884 no . .
H14 H16 1.5491 no . .
H14 H17 2.2072 no . .
H15 H16 2.1841 no . .
H15 H17 1.5488 no . .
H16 H18 3.1859 no . .
H17 H18 2.5202 no . .
H18 H19 2.3261 no . .
H19 H20 2.2563 no . .
H20 H21 2.2983 no . .
H22 H23 2.3002 no . .
H23 H24 2.3196 no . .
H24 H25 2.2812 no . .
H25 H26 2.6083 no . .
H25 H27 2.6018 no . .
H26 H28 2.1685 no . .
H26 H29 2.1934 no . .
H27 H28 2.6982 no . .
H27 H29 2.1587 no . .
H27 H30 3.4247 no . .
H28 H30 3.5008 no . .
H29 H30 2.5161 no . .
H30 H31 2.2476 no . .
H31 H32 2.2860 no . .
H32 H33 2.3326 no . .
H34 H54 2.7368 no . .
H35 H36 2.2684 no . .
H35 H43 2.6478 no . .
H36 H40 3.1190 no . .
H36 H41 1.7155 no . .
H36 H42 3.0327 no . .
H37 H38 2.2884 no . .
H37 H40 2.1666 no . .
H37 H41 3.3610 no . .
H37 H42 2.2413 no . .
H38 H55 2.5206 no . .
H39 H61 3.2351 no . .
H39 H66 3.0247 no . .
H43 H44 2.3452 no . .
H44 H45 2.2837 no . .
H45 H46 2.2754 no . .
H46 H47 3.4830 no . .
H46 H48 2.5228 no . .
H46 H50 3.4163 no . .
H47 H49 1.8772 no . .
H47 H50 2.5316 no . .
H48 H49 2.0400 no . .
H48 H50 1.8687 no . .
H49 H51 2.8064 no . .
H50 H51 2.6029 no . .
H51 H52 2.2940 no . .
H52 H53 2.2938 no . .
H53 H54 2.3087 no . .
H55 H56 2.3193 no . .
H56 H57 2.3411 no . .
H57 H58 2.2587 no . .
H58 H59 2.5596 no . .
H58 H60 2.6540 no . .
H59 H61 2.3308 no . .
H59 H62 2.2947 no . .
H60 H61 2.7950 no . .
H60 H62 2.3087 no . .
H60 H63 3.3874 no . .
H61 H63 3.4449 no . .
H62 H63 2.4239 no . .
H63 H64 2.2924 no . .
H64 H65 2.2988 no . .
H65 H66 2.3264 no . .
H67 H68 2.3404 no . .
H68 H69 2.2946 no . .
H70 H71 2.3022 no . .
H71 H72 2.3149 no . .
H72 H73 2.3200 no . .
H73 H74 2.2854 no . .
Sb1 H15 3.4478 no . 7_566
Sb2 H8 3.5122 no . 1_565
Sb2 H68 3.5043 no . .
Sb2 H72 3.5900 no . 3_676
Cl1 H45 3.2965 no . 3_676
Cl1 H45 3.2965 no . 4_575
Cl1 H56 3.0347 no . 7_566
Cl1 H56 3.0347 no . 8_565
Cl1 H57 3.5282 no . 7_566
Cl1 H57 3.5282 no . 8_565
Cl2 H2 3.0806 no . .
Cl2 H10 3.4014 no . .
Cl2 H11 3.4786 no . .
Cl2 H46 3.0074 no . 3_676
Cl2 H56 3.2631 no . 7_566
Cl2 H57 3.5480 no . 7_566
Cl2 H67 3.1853 no . .
S1 H47 3.3378 no . .
S1 H65 3.1351 no . 7_566
S2 H1 2.9823 no . .
S2 H31 3.5711 no . 6_555
F1 H13 3.5831 no . 7_566
F1 H15 2.5590 no . 7_566
F1 H17 2.9220 no . 7_566
F1 H19 2.7515 no . 1_545
F1 H20 2.7462 no . 1_545
F1 H30 2.9307 no . 6_545
F1 H31 2.8127 no . 6_545
F2 H31 2.8614 no . 6_545
F2 H33 2.6750 no . .
F2 H36 2.8110 no . 6_545
F2 H40 3.1904 no . 6_545
F2 H41 2.6923 no . 6_545
F2 H53 3.3621 no . 1_545
F2 H54 3.2050 no . 1_545
F3 H20 3.0375 no . 1_545
F3 H53 2.4699 no . 1_545
F3 H64 2.4913 no . 7_566
F3 H65 2.9273 no . 7_566
F4 H6 2.7298 no . .
F4 H32 3.2838 no . .
F4 H33 2.8451 no . .
F4 H36 3.0714 no . .
F4 H41 3.1533 no . .
F4 H42 2.8583 no . .
F5 H14 3.2207 no . 7_566
F5 H15 2.5998 no . 7_566
F5 H16 3.4139 no . 7_566
F5 H17 2.8081 no . 7_566
F5 H65 3.0676 no . 7_566
F6 H15 3.4754 no . 7_566
F6 H30 3.5205 no . 6_545
F6 H35 3.1440 no . 6_545
F6 H37 3.4157 no . .
F6 H42 2.4868 no . .
F6 H43 2.5665 no . 6_545
F7 H4 3.3811 no . 1_565
F7 H7 3.2213 no . 1_565
F7 H8 2.4536 no . 1_565
F7 H9 3.5861 no . 1_565
F7 H51 2.6925 no . .
F7 H52 2.6449 no . .
F7 H72 3.0836 no . 3_676
F8 H7 2.8540 no . 1_565
F8 H8 3.0084 no . 1_565
F8 H9 2.8596 no . 1_565
F8 H58 2.9730 no . 7_576
F8 H60 2.5703 no . 7_576
F8 H68 2.9341 no . .
F8 H71 3.1924 no . 1_565
F9 H4 3.5792 no . 1_565
F9 H4 2.7386 no . 3_676
F9 H5 2.9348 no . 3_676
F9 H8 3.1075 no . 1_565
F9 H9 3.3934 no . 1_565
F9 H71 2.8939 no . 1_565
F9 H72 3.4231 no . 1_565
F9 H72 2.9365 no . 3_676
F10 H5 3.0066 no . 3_676
F10 H26 3.0411 no . 3_676
F10 H28 3.0820 no . 3_676
F10 H46 3.2406 no . 3_676
F10 H67 3.3819 no . .
F10 H68 2.7244 no . .
F11 H46 3.1101 no . 3_676
F11 H48 2.6206 no . 3_676
F11 H72 2.8231 no . 3_676
F11 H73 2.5139 no . 3_676
F11 H74 3.0867 no . .
F12 H10 3.0048 no . .
F12 H11 2.6367 no . .
F12 H46 3.5142 no . 3_676
F12 H60 3.3903 no . 7_576
F12 H67 2.5420 no . .
F12 H68 2.8154 no . .
N4 H32 3.2546 no . 6_555
N4 H33 3.2782 no . 6_555
N6 H14 3.5682 no . 7_566
C1 H47 3.4469 no . .
C1 H49 3.3262 no . .
C1 H65 3.3108 no . 7_566
C1 H66 3.5027 no . 7_566
C2 H34 3.3681 no . .
C2 H66 3.3940 no . 7_566
C3 H66 3.4530 no . 7_566
C4 H55 3.3053 no . 7_566
C4 H66 3.5878 no . 7_566
C6 H49 3.4215 no . .
C7 H47 3.4116 no . .
C8 H52 3.2059 no . 1_545
C9 H53 3.5828 no . 1_545
C10 H53 3.5471 no . 1_545
C11 H47 3.2911 no . .
C12 H47 2.9703 no . .
C13 H52 3.5926 no . 1_545
C14 H55 3.4463 no . 7_566
C14 H63 3.5304 no . 7_576
C15 H62 3.1188 no . 7_576
C15 H63 3.3621 no . 7_576
C16 H56 3.4279 no . 7_566
C16 H62 2.7515 no . 7_576
C17 H29 3.2506 no . 4_575
C17 H44 3.4075 no . 4_575
C17 H56 3.3732 no . 7_566
C17 H62 2.9666 no . 7_576
C18 H29 3.5482 no . 4_575
C18 H30 3.5807 no . 4_575
C18 H44 3.0953 no . 4_575
C18 H55 3.1340 no . 7_566
C18 H62 3.4890 no . 7_576
C19 H55 2.9736 no . 7_566
C20 H55 3.2762 no . 7_566
C23 H18 3.5150 no . 7_576
C23 H19 3.5879 no . 7_576
C23 H39 3.5270 no . .
C24 H18 3.3805 no . 7_576
C25 H34 3.2343 no . .
C25 H64 3.0906 no . 7_576
C26 H34 3.1258 no . .
C26 H63 3.2358 no . 7_576
C26 H64 3.3982 no . 7_576
C27 H63 3.5023 no . 7_576
C28 H37 3.5784 no . 6_545
C29 H37 3.1955 no . 6_545
C29 H40 3.5470 no . 6_545
C29 H71 3.5224 no . 3_666
C30 H37 3.3047 no . 6_545
C30 H38 3.3906 no . 6_545
C30 H70 3.0397 no . 3_666
C30 H71 3.3260 no . 3_666
C31 H38 2.9314 no . 6_545
C31 H57 3.5513 no . 5_545
C31 H70 3.0427 no . 3_666
C32 H38 3.0616 no . 6_545
C32 H68 3.5831 no . 3_676
C34 H12 3.5408 no . 4_574
C34 H59 3.4910 no . 6_545
C34 H61 3.4756 no . 6_545
C34 H68 3.4702 no . 3_676
C35 H12 3.4177 no . 4_574
C36 H35 3.3038 no . .
C37 H35 3.1959 no . .
C37 H36 3.3579 no . .
C38 H36 2.8455 no . .
C38 H41 3.3812 no . .
C39 H36 2.8225 no . .
C39 H41 3.1211 no . .
C40 H36 3.3888 no . .
C40 H40 3.0441 no . 6_545
C42 H1 3.3716 no . .
C42 H31 3.5684 no . 6_555
C42 H32 2.8286 no . 6_555
C43 H1 3.1109 no . .
C43 H32 3.1346 no . 6_555
C44 H32 3.4291 no . 6_555
C45 H6 3.1911 no . .
C45 H32 3.4510 no . 6_555
C46 H6 3.2254 no . .
C46 H32 3.1354 no . 6_555
C47 H32 2.7603 no . 6_555
C49 H43 3.2994 no . 6_545
C51 H14 3.5069 no . 7_566
C54 H32 3.4269 no . .
C54 H33 3.1193 no . 6_555
C54 H43 3.2838 no . 6_545
C54 H54 3.1159 no . 6_545
C55 H23 3.1495 no . 1_565
C56 H23 2.9385 no . 1_565
C56 H37 3.1576 no . 6_555
C56 H42 3.3995 no . 6_555
C57 H12 3.4885 no . 4_574
C57 H13 3.1889 no . 4_574
C57 H23 2.9182 no . 1_565
C57 H29 3.2084 no . .
C57 H37 3.5956 no . 6_555
C58 H12 3.3737 no . 4_574
C58 H23 3.1164 no . 1_565
C58 H28 3.3415 no . .
C58 H29 3.0419 no . .
C58 H67 3.5081 no . 3_676
C59 H23 3.3465 no . 1_565
C59 H28 3.1144 no . .
C59 H29 3.4747 no . .
C60 H23 3.4038 no . 1_565
C60 H28 3.4516 no . .
C61 H73 3.4767 no . .
C62 H73 3.2327 no . .
C62 H74 3.4782 no . .
C63 H21 3.5331 no . .
C64 H21 3.1741 no . .
C65 H21 2.9008 no . .
C66 H20 3.2542 no . .
C66 H21 3.0265 no . .
C66 H22 3.1399 no . 1_565
C67 H20 3.4947 no . .
C67 H21 3.3822 no . .
C67 H22 2.9513 no . 1_565
C67 H40 3.3989 no . 6_555
C68 H22 3.3838 no . 1_565
C69 H3 3.5646 no . 7_566
C69 H25 3.5777 no . 6_555
C70 H2 2.9317 no . 7_566
C70 H3 3.5569 no . 7_566
C71 H2 3.0455 no . 7_566
C71 H24 3.4542 no . 6_555
C72 H24 3.4987 no . 6_555
C72 H70 3.0980 no . 7_566
C73 H25 3.1088 no . 6_555
C73 H69 3.2516 no . 7_576
C73 H70 3.5412 no . 7_566
C74 H25 3.0655 no . 6_555
C75 H7 3.5496 no . 7_566
C75 H11 3.5924 no . 7_576
C75 H25 3.4081 no . 6_555
C75 H27 3.3666 no . 6_555
C76 H27 3.1562 no . 6_555
C77 H7 3.4384 no . 7_566
C78 H7 3.4199 no . 7_566
C78 H18 3.4306 no . .
C79 H18 3.2676 no . .
C80 H18 3.5809 no . .
C83 H11 3.3435 no . .
C83 H11 3.3435 no . 2_656
C84 H11 2.9073 no . .
C84 H26 3.2077 no . 3_676
C84 H45 3.3601 no . 3_676
C85 H11 3.4108 no . .
C85 H25 3.5275 no . 3_676
C85 H26 2.7826 no . 3_676
C85 H58 3.3815 no . 7_576
C85 H59 3.2047 no . 7_576
C86 H25 3.3439 no . 3_676
C86 H25 3.3439 no . 4_575
C86 H26 3.4292 no . 3_676
C86 H26 3.4292 no . 4_575
C86 H58 3.2303 no . 7_576
C86 H58 3.2303 no . 8_575
C86 H59 3.1502 no . 7_576
C86 H59 3.1502 no . 8_575
C87 H2 3.5496 no . .
C87 H3 3.1120 no . .
C87 H46 3.4093 no . 3_676
C88 H3 3.2037 no . .
C88 H9 3.3345 no . .
C88 H23 3.1357 no . 3_666
C88 H57 3.4597 no . 7_566
C89 H3 3.5802 no . .
C89 H9 2.8593 no . .
C89 H23 3.4525 no . 3_666
C90 H9 2.9996 no . .
C90 H50 3.5069 no . 3_676
C90 H51 3.4415 no . 3_676
C91 H9 3.5613 no . .
C91 H48 3.5061 no . .
C91 H49 3.3283 no . .
C91 H50 3.4196 no . .
C91 H50 3.0915 no . 3_676
C91 H73 3.5146 no . 3_676
C91 H74 3.5675 no . 3_676
C92 H3 3.4423 no . .
C92 H49 3.3628 no . .
C92 H50 3.1902 no . 3_676
C92 H73 3.3547 no . 3_676
H1 S2 2.9823 no . .
H1 C42 3.3716 no . .
H1 C43 3.1109 no . .
H1 H34 2.6676 no . .
H2 Cl2 3.0806 no . .
H2 C70 2.9317 no . 7_566
H2 C71 3.0455 no . 7_566
H2 C87 3.5496 no . .
H2 H55 2.8166 no . 7_566
H2 H56 3.0956 no . 7_566
H3 C69 3.5646 no . 7_566
H3 C70 3.5569 no . 7_566
H3 C87 3.1120 no . .
H3 C88 3.2037 no . .
H3 C89 3.5802 no . .
H3 C92 3.4423 no . .
H3 H70 3.4950 no . .
H4 F7 3.3811 no . 1_545
H4 F9 3.5792 no . 1_545
H4 F9 2.7386 no . 3_676
H4 H52 3.0977 no . 1_545
H5 F9 2.9348 no . 3_676
H5 F10 3.0066 no . 3_676
H5 H71 2.7913 no . 3_666
H6 F4 2.7298 no . .
H6 C45 3.1911 no . .
H6 C46 3.2254 no . .
H6 H35 3.2147 no . .
H6 H36 3.2787 no . .
H6 H47 3.5197 no . .
H7 F7 3.2213 no . 1_545
H7 F8 2.8540 no . 1_545
H7 C75 3.5496 no . 7_566
H7 C77 3.4384 no . 7_566
H7 C78 3.4199 no . 7_566
H7 H60 2.8448 no . 7_566
H8 Sb2 3.5122 no . 1_545
H8 F7 2.4536 no . 1_545
H8 F8 3.0084 no . 1_545
H8 F9 3.1075 no . 1_545
H8 H52 2.8885 no . 1_545
H9 F7 3.5861 no . 1_545
H9 F8 2.8596 no . 1_545
H9 F9 3.3934 no . 1_545
H9 C88 3.3345 no . .
H9 C89 2.8593 no . .
H9 C90 2.9996 no . .
H9 C91 3.5613 no . .
H9 H71 3.0352 no . .
H9 H72 3.2319 no . .
H10 Cl2 3.4014 no . .
H10 F12 3.0048 no . .
H10 H62 3.4950 no . 7_576
H10 H63 3.3284 no . 7_576
H11 Cl2 3.4786 no . .
H11 F12 2.6367 no . .
H11 C75 3.5924 no . 7_576
H11 C83 3.3435 no . .
H11 C84 2.9073 no . .
H11 C85 3.4108 no . .
H11 H59 3.1711 no . 7_576
H11 H60 3.3922 no . 7_576
H11 H62 2.9371 no . 7_576
H11 H67 2.8311 no . .
H12 C34 3.5408 no . 4_575
H12 C35 3.4177 no . 4_575
H12 C57 3.4885 no . 4_575
H12 C58 3.3737 no . 4_575
H12 H26 3.2616 no . 4_575
H12 H27 3.2459 no . 4_575
H12 H29 2.5586 no . 4_575
H12 H44 3.1199 no . 4_575
H12 H45 2.8724 no . 4_575
H12 H56 3.5504 no . 7_566
H12 H62 3.2896 no . 7_576
H13 F1 3.5831 no . 7_566
H13 C57 3.1889 no . 4_575
H13 H29 3.1041 no . 4_575
H13 H30 2.9268 no . 4_575
H13 H44 2.5465 no . 4_575
H13 H55 3.3991 no . 7_566
H14 F5 3.2207 no . 7_566
H14 N6 3.5682 no . 7_566
H14 C51 3.5069 no . 7_566
H14 H55 2.7569 no . 7_566
H14 H66 3.0152 no . 7_566
H15 Sb1 3.4478 no . 7_566
H15 F1 2.5590 no . 7_566
H15 F5 2.5998 no . 7_566
H15 F6 3.4754 no . 7_566
H16 F5 3.4139 no . 7_566
H16 H66 2.9114 no . 7_566
H17 F1 2.9220 no . 7_566
H17 F5 2.8081 no . 7_566
H17 H19 3.3233 no . 7_576
H17 H65 3.4105 no . .
H18 C23 3.5150 no . 7_576
H18 C24 3.3805 no . 7_576
H18 C78 3.4306 no . .
H18 C79 3.2676 no . .
H18 C80 3.5809 no . .
H18 H19 3.3740 no . 7_576
H18 H39 3.2641 no . .
H18 H64 3.4482 no . .
H19 F1 2.7515 no . 1_565
H19 C23 3.5879 no . 7_576
H19 H17 3.3233 no . 7_576
H19 H18 3.3740 no . 7_576
H19 H31 3.5556 no . 6_555
H20 F1 2.7462 no . 1_565
H20 F3 3.0375 no . 1_565
H20 C66 3.2542 no . .
H20 C67 3.4947 no . .
H20 H31 3.2045 no . 6_555
H20 H34 3.1340 no . .
H20 H53 3.0872 no . .
H20 H54 3.4832 no . .
H20 H64 2.8735 no . 7_576
H21 C63 3.5331 no . .
H21 C64 3.1741 no . .
H21 C65 2.9008 no . .
H21 C66 3.0265 no . .
H21 C67 3.3822 no . .
H21 H34 2.9281 no . .
H21 H52 3.2007 no . .
H21 H53 3.3915 no . .
H21 H63 3.2106 no . 7_576
H21 H64 3.3896 no . 7_576
H22 C66 3.1399 no . 1_545
H22 C67 2.9513 no . 1_545
H22 C68 3.3838 no . 1_545
H22 H37 3.3663 no . 6_545
H22 H40 3.1901 no . 6_545
H22 H53 3.3846 no . 1_545
H22 H54 3.0883 no . 1_545
H23 C55 3.1495 no . 1_545
H23 C56 2.9385 no . 1_545
H23 C57 2.9182 no . 1_545
H23 C58 3.1164 no . 1_545
H23 C59 3.3465 no . 1_545
H23 C60 3.4038 no . 1_545
H23 C88 3.1357 no . 3_666
H23 C89 3.4525 no . 3_666
H23 H37 3.5751 no . 6_545
H23 H43 3.3631 no . 1_545
H23 H44 3.3087 no . 1_545
H23 H70 2.7916 no . 3_666
H23 H71 3.3338 no . 3_666
H24 C71 3.4542 no . 6_545
H24 C72 3.4987 no . 6_545
H24 H38 3.0650 no . 6_545
H24 H44 3.5676 no . 1_545
H24 H57 2.8534 no . 5_545
H24 H70 2.8315 no . 3_666
H25 C69 3.5777 no . 6_545
H25 C73 3.1088 no . 6_545
H25 C74 3.0655 no . 6_545
H25 C75 3.4081 no . 6_545
H25 C85 3.5275 no . 3_676
H25 C86 3.3439 no . 3_676
H25 H38 3.2978 no . 6_545
H25 H58 3.3052 no . 6_545
H25 H59 2.8743 no . 6_545
H25 H68 3.2265 no . 3_676
H25 H69 2.8811 no . 3_676
H26 F10 3.0411 no . 3_676
H26 C84 3.2077 no . 3_676
H26 C85 2.7826 no . 3_676
H26 C86 3.4292 no . 3_676
H26 H12 3.2616 no . 4_574
H26 H59 3.3576 no . 6_545
H26 H67 3.3274 no . 3_676
H26 H68 2.5953 no . 3_676
H27 C75 3.3666 no . 6_545
H27 C76 3.1562 no . 6_545
H27 H12 3.2459 no . 4_574
H27 H59 2.8222 no . 6_545
H27 H61 2.5132 no . 6_545
H27 H62 3.2733 no . 6_545
H28 F10 3.0820 no . 3_676
H28 C58 3.3415 no . .
H28 C59 3.1144 no . .
H28 C60 3.4516 no . .
H28 H46 3.2839 no . .
H29 C17 3.2506 no . 4_574
H29 C18 3.5482 no . 4_574
H29 C57 3.2084 no . .
H29 C58 3.0419 no . .
H29 C59 3.4747 no . .
H29 H12 2.5586 no . 4_574
H29 H13 3.1041 no . 4_574
H29 H44 3.4291 no . .
H29 H45 3.1405 no . .
H30 F1 2.9307 no . 6_555
H30 F6 3.5205 no . 6_555
H30 C18 3.5807 no . 4_574
H30 H13 2.9268 no . 4_574
H30 H35 3.3535 no . .
H31 S2 3.5711 no . 6_545
H31 F1 2.8127 no . 6_555
H31 F2 2.8614 no . 6_555
H31 C42 3.5684 no . 6_545
H31 H19 3.5556 no . 6_545
H31 H20 3.2045 no . 6_545
H31 H36 3.0555 no . .
H31 H41 3.2618 no . .
H32 F4 3.2838 no . .
H32 N4 3.2546 no . 6_545
H32 C42 2.8286 no . 6_545
H32 C43 3.1346 no . 6_545
H32 C44 3.4291 no . 6_545
H32 C45 3.4510 no . 6_545
H32 C46 3.1354 no . 6_545
H32 C47 2.7603 no . 6_545
H32 C54 3.4269 no . .
H32 H36 2.9978 no . .
H32 H41 2.7656 no . .
H32 H42 3.2126 no . .
H33 F2 2.6750 no . .
H33 F4 2.8451 no . .
H33 N4 3.2782 no . 6_545
H33 C54 3.1193 no . 6_545
H33 H40 2.5079 no . 6_545
H33 H41 3.2251 no . 6_545
H34 C2 3.3681 no . .
H34 C25 3.2343 no . .
H34 C26 3.1258 no . .
H34 H1 2.6676 no . .
H34 H20 3.1340 no . .
H34 H21 2.9281 no . .
H35 F6 3.1440 no . 6_555
H35 C36 3.3038 no . .
H35 C37 3.1959 no . .
H35 H6 3.2147 no . .
H35 H30 3.3535 no . .
H36 F2 2.8110 no . 6_555
H36 F4 3.0714 no . .
H36 C37 3.3579 no . .
H36 C38 2.8455 no . .
H36 C39 2.8225 no . .
H36 C40 3.3888 no . .
H36 H6 3.2787 no . .
H36 H31 3.0555 no . .
H36 H32 2.9978 no . .
H37 F6 3.4157 no . .
H37 C28 3.5784 no . 6_555
H37 C29 3.1955 no . 6_555
H37 C30 3.3047 no . 6_555
H37 C56 3.1576 no . 6_545
H37 C57 3.5956 no . 6_545
H37 H22 3.3663 no . 6_555
H37 H23 3.5751 no . 6_555
H37 H43 2.5264 no . 6_545
H37 H44 3.3433 no . 6_545
H38 C30 3.3906 no . 6_555
H38 C31 2.9314 no . 6_555
H38 C32 3.0616 no . 6_555
H38 H24 3.0650 no . 6_555
H38 H25 3.2978 no . 6_555
H38 H44 3.0872 no . 6_545
H39 C23 3.5270 no . .
H39 H18 3.2641 no . .
H40 F2 3.1904 no . 6_555
H40 C29 3.5470 no . 6_555
H40 C40 3.0441 no . 6_555
H40 C67 3.3989 no . 6_545
H40 H22 3.1901 no . 6_555
H40 H33 2.5079 no . 6_555
H40 H43 3.2436 no . 6_545
H40 H54 2.6350 no . 6_545
H41 F2 2.6923 no . 6_555
H41 F4 3.1533 no . .
H41 C38 3.3812 no . .
H41 C39 3.1211 no . .
H41 H31 3.2618 no . .
H41 H32 2.7656 no . .
H41 H33 3.2251 no . 6_555
H41 H54 2.9857 no . 6_545
H42 F4 2.8583 no . .
H42 F6 2.4868 no . .
H42 C56 3.3995 no . 6_545
H42 H32 3.2126 no . .
H42 H43 2.5026 no . 6_545
H42 H54 3.2312 no . 6_545
H43 F6 2.5665 no . 6_555
H43 C49 3.2994 no . 6_555
H43 C54 3.2838 no . 6_555
H43 H23 3.3631 no . 1_565
H43 H37 2.5264 no . 6_555
H43 H40 3.2436 no . 6_555
H43 H42 2.5026 no . 6_555
H44 C17 3.4075 no . 4_574
H44 C18 3.0953 no . 4_574
H44 H12 3.1199 no . 4_574
H44 H13 2.5465 no . 4_574
H44 H23 3.3087 no . 1_565
H44 H24 3.5676 no . 1_565
H44 H29 3.4291 no . .
H44 H37 3.3433 no . 6_555
H44 H38 3.0872 no . 6_555
H44 H55 3.4518 no . 6_555
H45 Cl1 3.2965 no . 3_676
H45 C84 3.3601 no . 3_676
H45 H12 2.8724 no . 4_574
H45 H29 3.1405 no . .
H45 H67 2.8289 no . 3_676
H46 Cl2 3.0074 no . 3_676
H46 F10 3.2406 no . 3_676
H46 F11 3.1101 no . 3_676
H46 F12 3.5142 no . 3_676
H46 C87 3.4093 no . 3_676
H46 H28 3.2839 no . .
H46 H67 3.0518 no . 3_676
H47 S1 3.3378 no . .
H47 C1 3.4469 no . .
H47 C7 3.4116 no . .
H47 C11 3.2911 no . .
H47 C12 2.9703 no . .
H47 H6 3.5197 no . .
H48 F11 2.6206 no . 3_676
H48 C91 3.5061 no . .
H48 H73 2.7368 no . .
H49 C1 3.3262 no . .
H49 C6 3.4215 no . .
H49 C91 3.3283 no . .
H49 C92 3.3628 no . .
H49 H73 2.9091 no . .
H49 H74 2.9868 no . .
H50 C90 3.5069 no . 3_676
H50 C91 3.4196 no . .
H50 C91 3.0915 no . 3_676
H50 C92 3.1902 no . 3_676
H50 H73 2.7113 no . .
H50 H73 3.2750 no . 3_676
H50 H74 3.1225 no . .
H50 H74 3.4424 no . 3_676
H51 F7 2.6925 no . .
H51 C90 3.4415 no . 3_676
H51 H72 3.1945 no . 3_676
H51 H74 3.1562 no . .
H52 F7 2.6449 no . .
H52 C8 3.2059 no . 1_565
H52 C13 3.5926 no . 1_565
H52 H4 3.0977 no . 1_565
H52 H8 2.8885 no . 1_565
H52 H21 3.2007 no . .
H52 H64 3.4890 no . 7_576
H53 F2 3.3621 no . 1_565
H53 F3 2.4699 no . 1_565
H53 C9 3.5828 no . 1_565
H53 C10 3.5471 no . 1_565
H53 H20 3.0872 no . .
H53 H21 3.3915 no . .
H53 H22 3.3846 no . 1_565
H53 H64 3.2059 no . 7_576
H54 F2 3.2050 no . 1_565
H54 C54 3.1159 no . 6_555
H54 H20 3.4832 no . .
H54 H22 3.0883 no . 1_565
H54 H40 2.6350 no . 6_555
H54 H41 2.9857 no . 6_555
H54 H42 3.2312 no . 6_555
H55 C4 3.3053 no . 7_566
H55 C14 3.4463 no . 7_566
H55 C18 3.1340 no . 7_566
H55 C19 2.9736 no . 7_566
H55 C20 3.2762 no . 7_566
H55 H2 2.8166 no . 7_566
H55 H13 3.3991 no . 7_566
H55 H14 2.7569 no . 7_566
H55 H44 3.4518 no . 6_545
H56 Cl1 3.0347 no . 7_566
H56 Cl2 3.2631 no . 7_566
H56 C16 3.4279 no . 7_566
H56 C17 3.3732 no . 7_566
H56 H2 3.0956 no . 7_566
H56 H12 3.5504 no . 7_566
H57 Cl1 3.5282 no . 7_566
H57 Cl2 3.5480 no . 7_566
H57 C31 3.5513 no . 5_455
H57 C88 3.4597 no . 7_566
H57 H24 2.8534 no . 5_455
H57 H57 3.2576 no . 2_555
H57 H70 2.6582 no . 7_566
H58 F8 2.9730 no . 7_576
H58 C85 3.3815 no . 7_576
H58 C86 3.2303 no . 7_576
H58 H25 3.3052 no . 6_555
H58 H68 2.9219 no . 7_576
H58 H69 2.6225 no . 7_576
H58 H70 3.4519 no . 7_566
H59 C34 3.4910 no . 6_555
H59 C85 3.2047 no . 7_576
H59 C86 3.1502 no . 7_576
H59 H11 3.1711 no . 7_576
H59 H25 2.8743 no . 6_555
H59 H26 3.3576 no . 6_555
H59 H27 2.8222 no . 6_555
H59 H68 3.2140 no . 7_576
H59 H69 3.1250 no . 7_576
H60 F8 2.5703 no . 7_576
H60 F12 3.3903 no . 7_576
H60 H7 2.8448 no . 7_566
H60 H11 3.3922 no . 7_576
H60 H68 3.4883 no . 7_576
H61 C34 3.4756 no . 6_555
H61 H27 2.5132 no . 6_555
H62 C15 3.1188 no . 7_576
H62 C16 2.7515 no . 7_576
H62 C17 2.9666 no . 7_576
H62 C18 3.4890 no . 7_576
H62 H10 3.4950 no . 7_576
H62 H11 2.9371 no . 7_576
H62 H12 3.2896 no . 7_576
H62 H27 3.2733 no . 6_555
H63 C14 3.5304 no . 7_576
H63 C15 3.3621 no . 7_576
H63 C26 3.2358 no . 7_576
H63 C27 3.5023 no . 7_576
H63 H10 3.3284 no . 7_576
H63 H21 3.2106 no . 7_576
H64 F3 2.4913 no . 7_566
H64 C25 3.0906 no . 7_576
H64 C26 3.3982 no . 7_576
H64 H18 3.4482 no . .
H64 H20 2.8735 no . 7_576
H64 H21 3.3896 no . 7_576
H64 H52 3.4890 no . 7_576
H64 H53 3.2059 no . 7_576
H65 S1 3.1351 no . 7_566
H65 F3 2.9273 no . 7_566
H65 F5 3.0676 no . 7_566
H65 C1 3.3108 no . 7_566
H65 H17 3.4105 no . .
H66 C1 3.5027 no . 7_566
H66 C2 3.3940 no . 7_566
H66 C3 3.4530 no . 7_566
H66 C4 3.5878 no . 7_566
H66 H14 3.0152 no . 7_566
H66 H16 2.9114 no . 7_566
H67 Cl2 3.1853 no . .
H67 F10 3.3819 no . .
H67 F12 2.5420 no . .
H67 C58 3.5081 no . 3_676
H67 H11 2.8311 no . .
H67 H26 3.3274 no . 3_676
H67 H45 2.8289 no . 3_676
H67 H46 3.0518 no . 3_676
H68 Sb2 3.5043 no . .
H68 F8 2.9341 no . .
H68 F10 2.7244 no . .
H68 F12 2.8154 no . .
H68 C32 3.5831 no . 3_676
H68 C34 3.4702 no . 3_676
H68 H25 3.2265 no . 3_676
H68 H26 2.5953 no . 3_676
H68 H58 2.9219 no . 7_576
H68 H59 3.2140 no . 7_576
H68 H60 3.4883 no . 7_576
H69 C73 3.2516 no . 7_576
H69 C73 3.2516 no . 8_575
H69 H25 2.8811 no . 3_676
H69 H25 2.8811 no . 4_575
H69 H58 2.6225 no . 7_576
H69 H58 2.6225 no . 8_575
H69 H59 3.1250 no . 7_576
H69 H59 3.1250 no . 8_575
H70 C30 3.0397 no . 3_666
H70 C31 3.0427 no . 3_666
H70 C72 3.0980 no . 7_566
H70 C73 3.5412 no . 7_566
H70 H3 3.4950 no . .
H70 H23 2.7916 no . 3_666
H70 H24 2.8315 no . 3_666
H70 H57 2.6582 no . 7_566
H70 H58 3.4519 no . 7_566
H71 F8 3.1924 no . 1_545
H71 F9 2.8939 no . 1_545
H71 C29 3.5224 no . 3_666
H71 C30 3.3260 no . 3_666
H71 H5 2.7913 no . 3_666
H71 H9 3.0352 no . .
H71 H23 3.3338 no . 3_666
H72 Sb2 3.5900 no . 3_676
H72 F7 3.0836 no . 3_676
H72 F9 3.4231 no . 1_545
H72 F9 2.9365 no . 3_676
H72 F11 2.8231 no . 3_676
H72 H9 3.2319 no . .
H72 H51 3.1945 no . 3_676
H73 F11 2.5139 no . 3_676
H73 C61 3.4767 no . .
H73 C62 3.2327 no . .
H73 C91 3.5146 no . 3_676
H73 C92 3.3547 no . 3_676
H73 H48 2.7368 no . .
H73 H49 2.9091 no . .
H73 H50 2.7113 no . .
H73 H50 3.2750 no . 3_676
H73 H73 3.1690 no . 3_676
H73 H74 2.8884 no . 3_676
H74 F11 3.0867 no . .
H74 C62 3.4782 no . .
H74 C91 3.5675 no . 3_676
H74 H49 2.9868 no . .
H74 H50 3.1225 no . .
H74 H50 3.4424 no . 3_676
H74 H51 3.1562 no . .
H74 H73 2.8884 no . 3_676

#==============================================================================#==============================================================================
# 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_1c_PTZ_IMS2
_database_code_depnum_ccdc_archive 'CCDC 1572172'
_audit_update_record             
;
2017-09-01 deposited with the CCDC.
2017-12-05 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C41 H29 N3 S'
_chemical_formula_moiety         'C41 H29 N3 S'
_chemical_formula_weight         595.76
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   18.942(16)
_cell_length_b                   7.309(5)
_cell_length_c                   23.453(19)
_cell_angle_alpha                90.0000
_cell_angle_beta                 111.966(10)
_cell_angle_gamma                90.0000
_cell_volume                     3011(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7885
_cell_measurement_theta_min      4.02
_cell_measurement_theta_max      27.48
_cell_measurement_temperature    150(2)
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1248.00
_exptl_absorpt_coefficient_mu    0.143
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.728
_exptl_absorpt_correction_T_max  0.993

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

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            29258
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         4.022
_diffrn_reflns_theta_full        27.44
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max ?
_diffrn_reflns_Laue_measured_fraction_full ?
_diffrn_reflns_point_group_measured_fraction_max ?
_diffrn_reflns_point_group_measured_fraction_full ?
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_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             6802
_reflns_number_gt                5200
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          ?
_refine_ls_R_factor_gt           0.0820
_refine_ls_wR_factor_ref         0.2144
_refine_ls_wR_factor_gt          ?
_refine_ls_number_restraints     ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         6802
_refine_ls_number_parameters     435
_refine_ls_goodness_of_fit_ref   1.839
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[0.0010Fo² + 1.0000σ(Fo²)]/(4Fo²)'
_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         1.420
_refine_diff_density_min         -0.634
_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)
;
N N 0.0061 0.0033
;
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)
;
S S 0.1246 0.1234
;
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
S1 S 0.58134(4) 0.04951(10) 0.63117(3) 0.01957(19) Uani 1 4 d . . .
N1 N 0.72719(13) 0.1163(3) 0.73640(10) 0.0183(6) Uani 1 4 d . . .
N2 N 0.46321(14) 0.3250(4) 0.77956(12) 0.0276(7) Uani 1 4 d . . .
N3 N 0.72106(14) 0.3757(3) 0.50674(11) 0.0192(6) Uani 1 4 d . . .
C1 C 0.58924(17) 0.1427(4) 0.70302(13) 0.0185(7) Uani 1 4 d . . .
C2 C 0.52342(16) 0.1955(4) 0.71199(13) 0.0194(7) Uani 1 4 d . . .
C3 C 0.52806(16) 0.2709(4) 0.76759(13) 0.0207(8) Uani 1 4 d . . .
C4 C 0.60055(17) 0.2937(4) 0.81336(14) 0.0234(8) Uani 1 4 d . . .
C5 C 0.66552(17) 0.2448(4) 0.80371(13) 0.0214(8) Uani 1 4 d . . .
C6 C 0.66172(16) 0.1677(4) 0.74837(13) 0.0174(7) Uani 1 4 d . . .
C7 C 0.72787(16) 0.1757(4) 0.67901(13) 0.0170(7) Uani 1 4 d . . .
C8 C 0.79136(16) 0.2560(4) 0.67260(13) 0.0189(7) Uani 1 4 d . . .
C9 C 0.78838(17) 0.3196(4) 0.61629(14) 0.0211(8) Uani 1 4 d . . .
C10 C 0.72152(16) 0.3089(4) 0.56400(13) 0.0187(7) Uani 1 4 d . . .
C11 C 0.65825(16) 0.2259(4) 0.56946(13) 0.0192(7) Uani 1 4 d . . .
C12 C 0.66210(16) 0.1586(4) 0.62625(13) 0.0175(7) Uani 1 4 d . . .
C13 C 0.80020(16) 0.1199(4) 0.78850(13) 0.0202(7) Uani 1 4 d . . .
C14 C 0.38806(17) 0.2623(4) 0.74411(14) 0.0232(8) Uani 1 4 d . . .
C15 C 0.35294(18) 0.3056(4) 0.68195(14) 0.0271(9) Uani 1 4 d . . .
C16 C 0.28236(19) 0.2331(5) 0.64705(16) 0.0330(9) Uani 1 4 d . . .
C17 C 0.2465(2) 0.1183(5) 0.67439(17) 0.0387(10) Uani 1 4 d . . .
C18 C 0.2792(2) 0.0814(5) 0.73642(17) 0.0351(10) Uani 1 4 d . . .
C19 C 0.34933(18) 0.1561(4) 0.77309(15) 0.0255(8) Uani 1 4 d . . .
C20 C 0.37718(19) 0.1313(5) 0.83993(15) 0.0297(9) Uani 1 4 d . . .
C21 C 0.41911(19) 0.2488(5) 0.88302(15) 0.0306(9) Uani 1 4 d . . .
C22 C 0.44975(17) 0.4250(5) 0.87446(14) 0.0259(8) Uani 1 4 d . . .
C23 C 0.45906(18) 0.5649(5) 0.91727(15) 0.0313(9) Uani 1 4 d . . .
C24 C 0.48614(19) 0.7356(5) 0.91039(16) 0.0334(10) Uani 1 4 d . . .
C25 C 0.50514(19) 0.7721(5) 0.86005(16) 0.0332(9) Uani 1 4 d . . .
C26 C 0.49649(18) 0.6355(5) 0.81705(15) 0.0308(9) Uani 1 4 d . . .
C27 C 0.46962(17) 0.4632(4) 0.82398(14) 0.0245(8) Uani 1 4 d . . .
C28 C 0.65199(17) 0.3637(4) 0.45327(14) 0.0224(8) Uani 1 4 d . . .
C29 C 0.64806(19) 0.2359(4) 0.40858(15) 0.0283(9) Uani 1 4 d . . .
C30 C 0.5815(2) 0.2168(5) 0.35673(16) 0.0362(10) Uani 1 4 d . . .
C31 C 0.5188(2) 0.3216(5) 0.35130(16) 0.0379(10) Uani 1 4 d . . .
C32 C 0.52202(19) 0.4494(5) 0.39506(16) 0.0330(10) Uani 1 4 d . . .
C33 C 0.58939(17) 0.4776(4) 0.44639(15) 0.0250(8) Uani 1 4 d . . .
C34 C 0.59371(19) 0.6250(4) 0.48972(16) 0.0296(9) Uani 1 4 d . . .
C35 C 0.65481(19) 0.7262(5) 0.52068(16) 0.0313(9) Uani 1 4 d . . .
C36 C 0.73103(18) 0.7105(4) 0.51921(14) 0.0236(8) Uani 1 4 d . . .
C37 C 0.77575(19) 0.8684(5) 0.52625(14) 0.0286(9) Uani 1 4 d . . .
C38 C 0.84719(19) 0.8610(5) 0.52321(15) 0.0319(9) Uani 1 4 d . . .
C39 C 0.87552(19) 0.6961(5) 0.51310(15) 0.0310(9) Uani 1 4 d . . .
C40 C 0.83335(18) 0.5378(5) 0.50663(14) 0.0262(8) Uani 1 4 d . . .
C41 C 0.76203(17) 0.5438(4) 0.51032(13) 0.0206(8) Uani 1 4 d . . .
H1 H 0.47618 0.18217 0.68031 0.0232 Uiso 1 4 calc R . .
H2 H 0.60467 0.34519 0.85074 0.0287 Uiso 1 4 calc R . .
H3 H 0.71282 0.26248 0.83493 0.0246 Uiso 1 4 calc R . .
H4 H 0.83642 0.26622 0.70678 0.0222 Uiso 1 4 calc R . .
H5 H 0.83165 0.37052 0.61292 0.0265 Uiso 1 4 calc R . .
H6 H 0.61323 0.21512 0.53527 0.0229 Uiso 1 4 calc R . .
H7 H 0.79491 0.05956 0.82305 0.0230 Uiso 1 4 calc R . .
H8 H 0.8154 0.24455 0.79911 0.0230 Uiso 1 4 calc R . .
H9 H 0.83816 0.05818 0.77766 0.0230 Uiso 1 4 calc R . .
H10 H 0.37664 0.38582 0.66395 0.0339 Uiso 1 4 calc R . .
H11 H 0.25979 0.25959 0.60533 0.0381 Uiso 1 4 calc R . .
H12 H 0.19952 0.06768 0.65104 0.0440 Uiso 1 4 calc R . .
H13 H 0.25456 0.00296 0.75421 0.0426 Uiso 1 4 calc R . .
H14 H 0.36472 0.02131 0.85379 0.0359 Uiso 1 4 calc R . .
H15 H 0.42951 0.21431 0.92353 0.0376 Uiso 1 4 calc R . .
H16 H 0.44726 0.54158 0.95167 0.0374 Uiso 1 4 calc R . .
H17 H 0.49063 0.82657 0.93927 0.0396 Uiso 1 4 calc R . .
H18 H 0.5238 0.88639 0.85523 0.0388 Uiso 1 4 calc R . .
H19 H 0.50842 0.65818 0.78267 0.0382 Uiso 1 4 calc R . .
H20 H 0.69008 0.16334 0.41288 0.0344 Uiso 1 4 calc R . .
H21 H 0.57878 0.13336 0.32604 0.0426 Uiso 1 4 calc R . .
H22 H 0.47371 0.30583 0.31748 0.0425 Uiso 1 4 calc R . .
H23 H 0.47917 0.51843 0.39105 0.0393 Uiso 1 4 calc R . .
H24 H 0.54924 0.64986 0.49636 0.0375 Uiso 1 4 calc R . .
H25 H 0.64811 0.81679 0.54604 0.0403 Uiso 1 4 calc R . .
H26 H 0.7569 0.98 0.53336 0.0333 Uiso 1 4 calc R . .
H27 H 0.87591 0.96725 0.52814 0.0375 Uiso 1 4 calc R . .
H28 H 0.92318 0.69188 0.51029 0.0377 Uiso 1 4 calc R . .
H29 H 0.853 0.42642 0.50029 0.0328 Uiso 1 4 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_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
S1 C1 1.771(3) yes . .
S1 C12 1.767(3) yes . .
N1 C6 1.421(4) yes . .
N1 C7 1.419(4) yes . .
N1 C13 1.464(3) yes . .
N2 C3 1.415(5) yes . .
N2 C14 1.429(4) yes . .
N2 C27 1.423(4) yes . .
N3 C10 1.426(4) yes . .
N3 C28 1.437(3) yes . .
N3 C41 1.439(4) yes . .
C1 C2 1.394(5) yes . .
C1 C6 1.399(4) yes . .
C2 C3 1.388(5) yes . .
C3 C4 1.401(4) yes . .
C4 C5 1.379(5) yes . .
C5 C6 1.392(5) yes . .
C7 C8 1.396(5) yes . .
C7 C12 1.395(4) yes . .
C8 C9 1.381(5) yes . .
C9 C10 1.397(4) yes . .
C10 C11 1.391(5) yes . .
C11 C12 1.396(5) yes . .
C14 C15 1.394(4) yes . .
C14 C19 1.406(5) yes . .
C15 C16 1.386(4) yes . .
C16 C17 1.379(6) yes . .
C17 C18 1.378(5) yes . .
C18 C19 1.396(4) yes . .
C19 C20 1.466(5) yes . .
C20 C21 1.338(4) yes . .
C21 C22 1.457(5) yes . .
C22 C23 1.397(5) yes . .
C22 C27 1.398(5) yes . .
C23 C24 1.381(5) yes . .
C24 C25 1.383(6) yes . .
C25 C26 1.385(5) yes . .
C26 C27 1.390(5) yes . .
C28 C29 1.385(5) yes . .
C28 C33 1.408(5) yes . .
C29 C30 1.393(4) yes . .
C30 C31 1.379(6) yes . .
C31 C32 1.372(5) yes . .
C32 C33 1.404(4) yes . .
C33 C34 1.462(5) yes . .
C34 C35 1.336(4) yes . .
C35 C36 1.462(5) yes . .
C36 C37 1.405(5) yes . .
C36 C41 1.401(5) yes . .
C37 C38 1.383(6) yes . .
C38 C39 1.376(5) yes . .
C39 C40 1.382(5) yes . .
C40 C41 1.386(5) yes . .
C2 H1 0.930 no . .
C4 H2 0.930 no . .
C5 H3 0.930 no . .
C8 H4 0.930 no . .
C9 H5 0.930 no . .
C11 H6 0.930 no . .
C13 H7 0.960 no . .
C13 H8 0.960 no . .
C13 H9 0.960 no . .
C15 H10 0.930 no . .
C16 H11 0.930 no . .
C17 H12 0.930 no . .
C18 H13 0.930 no . .
C20 H14 0.930 no . .
C21 H15 0.930 no . .
C23 H16 0.930 no . .
C24 H17 0.930 no . .
C25 H18 0.930 no . .
C26 H19 0.930 no . .
C29 H20 0.930 no . .
C30 H21 0.930 no . .
C31 H22 0.930 no . .
C32 H23 0.930 no . .
C34 H24 0.930 no . .
C35 H25 0.930 no . .
C37 H26 0.930 no . .
C38 H27 0.930 no . .
C39 H28 0.930 no . .
C40 H29 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
C1 S1 C12 96.98(15) yes . . .
C6 N1 C7 115.1(2) yes . . .
C6 N1 C13 116.9(2) yes . . .
C7 N1 C13 116.5(3) yes . . .
C3 N2 C14 123.0(3) yes . . .
C3 N2 C27 120.1(2) yes . . .
C14 N2 C27 116.6(3) yes . . .
C10 N3 C28 118.9(3) yes . . .
C10 N3 C41 115.1(2) yes . . .
C28 N3 C41 113.5(2) yes . . .
S1 C1 C2 119.21(19) yes . . .
S1 C1 C6 118.9(3) yes . . .
C2 C1 C6 121.8(3) yes . . .
C1 C2 C3 120.4(2) yes . . .
N2 C3 C2 122.9(2) yes . . .
N2 C3 C4 119.3(3) yes . . .
C2 C3 C4 117.8(3) yes . . .
C3 C4 C5 121.5(3) yes . . .
C4 C5 C6 121.3(2) yes . . .
N1 C6 C1 119.7(3) yes . . .
N1 C6 C5 123.2(2) yes . . .
C1 C6 C5 117.1(3) yes . . .
N1 C7 C8 123.0(2) yes . . .
N1 C7 C12 119.5(3) yes . . .
C8 C7 C12 117.5(3) yes . . .
C7 C8 C9 121.1(2) yes . . .
C8 C9 C10 121.3(3) yes . . .
N3 C10 C9 119.4(3) yes . . .
N3 C10 C11 122.3(2) yes . . .
C9 C10 C11 118.2(3) yes . . .
C10 C11 C12 120.1(2) yes . . .
S1 C12 C7 119.4(3) yes . . .
S1 C12 C11 118.94(19) yes . . .
C7 C12 C11 121.7(3) yes . . .
N2 C14 C15 121.2(3) yes . . .
N2 C14 C19 118.8(3) yes . . .
C15 C14 C19 120.0(3) yes . . .
C14 C15 C16 120.6(3) yes . . .
C15 C16 C17 119.5(3) yes . . .
C16 C17 C18 120.4(3) yes . . .
C17 C18 C19 121.4(4) yes . . .
C14 C19 C18 117.8(3) yes . . .
C14 C19 C20 122.8(3) yes . . .
C18 C19 C20 119.3(3) yes . . .
C19 C20 C21 127.1(3) yes . . .
C20 C21 C22 128.2(3) yes . . .
C21 C22 C23 119.8(3) yes . . .
C21 C22 C27 122.7(3) yes . . .
C23 C22 C27 117.4(3) yes . . .
C22 C23 C24 122.0(4) yes . . .
C23 C24 C25 120.1(3) yes . . .
C24 C25 C26 119.0(3) yes . . .
C25 C26 C27 121.1(4) yes . . .
N2 C27 C22 120.1(3) yes . . .
N2 C27 C26 119.5(3) yes . . .
C22 C27 C26 120.4(3) yes . . .
N3 C28 C29 118.4(3) yes . . .
N3 C28 C33 121.1(3) yes . . .
C29 C28 C33 120.5(3) yes . . .
C28 C29 C30 120.2(3) yes . . .
C29 C30 C31 119.5(3) yes . . .
C30 C31 C32 120.9(3) yes . . .
C31 C32 C33 120.9(3) yes . . .
C28 C33 C32 117.9(3) yes . . .
C28 C33 C34 122.0(3) yes . . .
C32 C33 C34 120.0(3) yes . . .
C33 C34 C35 126.7(4) yes . . .
C34 C35 C36 127.3(4) yes . . .
C35 C36 C37 119.4(3) yes . . .
C35 C36 C41 123.0(3) yes . . .
C37 C36 C41 117.7(3) yes . . .
C36 C37 C38 121.4(3) yes . . .
C37 C38 C39 119.7(3) yes . . .
C38 C39 C40 120.4(4) yes . . .
C39 C40 C41 120.2(3) yes . . .
N3 C41 C36 120.3(3) yes . . .
N3 C41 C40 119.1(3) yes . . .
C36 C41 C40 120.6(3) yes . . .
C1 C2 H1 119.858 no . . .
C3 C2 H1 119.744 no . . .
C3 C4 H2 118.882 no . . .
C5 C4 H2 119.614 no . . .
C4 C5 H3 119.399 no . . .
C6 C5 H3 119.270 no . . .
C7 C8 H4 119.389 no . . .
C9 C8 H4 119.557 no . . .
C8 C9 H5 119.590 no . . .
C10 C9 H5 119.098 no . . .
C10 C11 H6 120.081 no . . .
C12 C11 H6 119.783 no . . .
N1 C13 H7 109.392 no . . .
N1 C13 H8 109.368 no . . .
N1 C13 H9 109.746 no . . .
H7 C13 H8 109.445 no . . .
H7 C13 H9 109.443 no . . .
H8 C13 H9 109.432 no . . .
C14 C15 H10 119.699 no . . .
C16 C15 H10 119.730 no . . .
C15 C16 H11 120.272 no . . .
C17 C16 H11 120.231 no . . .
C16 C17 H12 119.841 no . . .
C18 C17 H12 119.758 no . . .
C17 C18 H13 119.494 no . . .
C19 C18 H13 119.071 no . . .
C19 C20 H14 116.340 no . . .
C21 C20 H14 116.583 no . . .
C20 C21 H15 115.894 no . . .
C22 C21 H15 115.931 no . . .
C22 C23 H16 118.842 no . . .
C24 C23 H16 119.176 no . . .
C23 C24 H17 119.825 no . . .
C25 C24 H17 120.111 no . . .
C24 C25 H18 120.612 no . . .
C26 C25 H18 120.390 no . . .
C25 C26 H19 120.109 no . . .
C27 C26 H19 118.773 no . . .
C28 C29 H20 120.066 no . . .
C30 C29 H20 119.720 no . . .
C29 C30 H21 120.796 no . . .
C31 C30 H21 119.719 no . . .
C30 C31 H22 119.646 no . . .
C32 C31 H22 119.479 no . . .
C31 C32 H23 120.032 no . . .
C33 C32 H23 119.105 no . . .
C33 C34 H24 116.208 no . . .
C35 C34 H24 117.100 no . . .
C34 C35 H25 116.362 no . . .
C36 C35 H25 116.323 no . . .
C36 C37 H26 119.124 no . . .
C38 C37 H26 119.488 no . . .
C37 C38 H27 119.962 no . . .
C39 C38 H27 120.335 no . . .
C38 C39 H28 119.536 no . . .
C40 C39 H28 120.073 no . . .
C39 C40 H29 120.071 no . . .
C41 C40 H29 119.675 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 39.5(2) no . . . .
C1 S1 C12 C11 -140.4(2) no . . . .
C12 S1 C1 C2 140.7(2) no . . . .
C12 S1 C1 C6 -36.8(2) no . . . .
C6 N1 C7 C8 134.2(2) no . . . .
C6 N1 C7 C12 -44.1(3) no . . . .
C7 N1 C6 C1 46.9(3) no . . . .
C7 N1 C6 C5 -132.6(2) no . . . .
C13 N1 C6 C1 -171.0(2) no . . . .
C13 N1 C6 C5 9.6(4) no . . . .
C13 N1 C7 C8 -8.1(4) no . . . .
C13 N1 C7 C12 173.6(2) no . . . .
C3 N2 C14 C15 -63.9(4) no . . . .
C3 N2 C14 C19 116.5(3) no . . . .
C14 N2 C3 C2 18.3(4) no . . . .
C14 N2 C3 C4 -161.8(2) no . . . .
C3 N2 C27 C22 -121.4(3) no . . . .
C3 N2 C27 C26 58.0(3) no . . . .
C27 N2 C3 C2 -154.4(3) no . . . .
C27 N2 C3 C4 25.5(4) no . . . .
C14 N2 C27 C22 65.5(3) no . . . .
C14 N2 C27 C26 -115.2(3) no . . . .
C27 N2 C14 C15 109.0(3) no . . . .
C27 N2 C14 C19 -70.6(4) no . . . .
C10 N3 C28 C29 -107.5(3) no . . . .
C10 N3 C28 C33 72.0(4) no . . . .
C28 N3 C10 C9 180.0(2) no . . . .
C28 N3 C10 C11 2.6(4) no . . . .
C10 N3 C41 C36 -75.1(3) no . . . .
C10 N3 C41 C40 103.1(3) no . . . .
C41 N3 C10 C9 -40.5(4) no . . . .
C41 N3 C10 C11 142.2(3) no . . . .
C28 N3 C41 C36 66.7(4) no . . . .
C28 N3 C41 C40 -115.1(3) no . . . .
C41 N3 C28 C29 112.3(3) no . . . .
C41 N3 C28 C33 -68.2(4) no . . . .
S1 C1 C2 C3 -179.22(18) no . . . .
S1 C1 C6 N1 -0.8(4) no . . . .
S1 C1 C6 C5 178.67(17) no . . . .
C2 C1 C6 N1 -178.2(2) no . . . .
C2 C1 C6 C5 1.2(4) no . . . .
C6 C1 C2 C3 -1.8(4) no . . . .
C1 C2 C3 N2 -179.2(2) no . . . .
C1 C2 C3 C4 0.8(4) no . . . .
N2 C3 C4 C5 -179.4(2) no . . . .
C2 C3 C4 C5 0.6(4) no . . . .
C3 C4 C5 C6 -1.1(5) no . . . .
C4 C5 C6 N1 179.6(3) no . . . .
C4 C5 C6 C1 0.2(4) no . . . .
N1 C7 C8 C9 -176.9(2) no . . . .
N1 C7 C12 S1 -4.2(4) no . . . .
N1 C7 C12 C11 175.7(2) no . . . .
C8 C7 C12 S1 177.4(2) no . . . .
C8 C7 C12 C11 -2.7(4) no . . . .
C12 C7 C8 C9 1.4(4) no . . . .
C7 C8 C9 C10 1.1(4) no . . . .
C8 C9 C10 N3 -179.8(2) no . . . .
C8 C9 C10 C11 -2.3(4) no . . . .
N3 C10 C11 C12 178.4(2) no . . . .
C9 C10 C11 C12 1.0(4) no . . . .
C10 C11 C12 S1 -178.6(2) no . . . .
C10 C11 C12 C7 1.5(4) no . . . .
N2 C14 C15 C16 175.3(3) no . . . .
N2 C14 C19 C18 -173.9(3) no . . . .
N2 C14 C19 C20 10.2(5) no . . . .
C15 C14 C19 C18 6.5(5) no . . . .
C15 C14 C19 C20 -169.4(3) no . . . .
C19 C14 C15 C16 -5.1(5) no . . . .
C14 C15 C16 C17 0.5(5) no . . . .
C15 C16 C17 C18 2.5(6) no . . . .
C16 C17 C18 C19 -0.9(6) no . . . .
C17 C18 C19 C14 -3.6(5) no . . . .
C17 C18 C19 C20 172.5(3) no . . . .
C14 C19 C20 C21 29.3(6) no . . . .
C18 C19 C20 C21 -146.6(3) no . . . .
C19 C20 C21 C22 -2.7(6) no . . . .
C20 C21 C22 C23 149.1(4) no . . . .
C20 C21 C22 C27 -29.9(5) no . . . .
C21 C22 C23 C24 -178.4(2) no . . . .
C21 C22 C27 N2 -2.6(4) no . . . .
C21 C22 C27 C26 178.1(2) no . . . .
C23 C22 C27 N2 178.5(2) no . . . .
C23 C22 C27 C26 -0.9(4) no . . . .
C27 C22 C23 C24 0.6(4) no . . . .
C22 C23 C24 C25 -0.2(4) no . . . .
C23 C24 C25 C26 0.1(4) no . . . .
C24 C25 C26 C27 -0.4(4) no . . . .
C25 C26 C27 N2 -178.5(2) no . . . .
C25 C26 C27 C22 0.8(4) no . . . .
N3 C28 C29 C30 178.5(3) no . . . .
N3 C28 C33 C32 -175.6(3) no . . . .
N3 C28 C33 C34 6.2(5) no . . . .
C29 C28 C33 C32 3.8(5) no . . . .
C29 C28 C33 C34 -174.3(3) no . . . .
C33 C28 C29 C30 -1.0(5) no . . . .
C28 C29 C30 C31 -2.3(5) no . . . .
C29 C30 C31 C32 2.7(6) no . . . .
C30 C31 C32 C33 0.3(6) no . . . .
C31 C32 C33 C28 -3.5(5) no . . . .
C31 C32 C33 C34 174.7(3) no . . . .
C28 C33 C34 C35 32.5(5) no . . . .
C32 C33 C34 C35 -145.6(3) no . . . .
C33 C34 C35 C36 -1.3(6) no . . . .
C34 C35 C36 C37 147.3(3) no . . . .
C34 C35 C36 C41 -31.9(5) no . . . .
C35 C36 C37 C38 -177.9(3) no . . . .
C35 C36 C41 N3 -4.7(4) no . . . .
C35 C36 C41 C40 177.2(3) no . . . .
C37 C36 C41 N3 176.0(2) no . . . .
C37 C36 C41 C40 -2.1(4) no . . . .
C41 C36 C37 C38 1.4(4) no . . . .
C36 C37 C38 C39 -0.0(4) no . . . .
C37 C38 C39 C40 -0.7(5) no . . . .
C38 C39 C40 C41 -0.0(5) no . . . .
C39 C40 C41 N3 -176.7(2) no . . . .
C39 C40 C41 C36 1.5(4) 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 2.977(3) no . .
N2 C20 2.897(5) no . .
N2 C21 2.900(5) no . .
N3 C34 2.929(5) no . .
N3 C35 2.924(5) no . .
C1 C4 2.747(5) no . .
C1 C7 2.894(5) no . .
C2 C5 2.770(4) no . .
C2 C14 2.971(5) no . .
C2 C15 3.142(5) no . .
C3 C6 2.835(5) no . .
C3 C15 3.181(4) no . .
C3 C19 3.537(6) no . .
C3 C22 3.540(5) no . .
C3 C26 3.053(5) no . .
C4 C26 3.203(5) no . .
C4 C27 2.865(5) no . .
C5 C7 3.576(5) no . .
C5 C13 2.855(5) no . .
C6 C8 3.587(5) no . .
C6 C12 2.868(5) no . .
C7 C10 2.828(5) no . .
C8 C11 2.774(4) no . .
C8 C13 2.840(5) no . .
C9 C12 2.753(5) no . .
C9 C36 3.560(5) no . .
C9 C40 3.394(5) no . .
C9 C41 2.860(5) no . .
C10 C29 3.422(5) no . .
C10 C33 3.198(4) no . .
C10 C34 3.329(4) no . .
C10 C35 3.312(5) no . .
C10 C36 3.145(5) no . .
C10 C40 3.351(5) no . .
C11 C28 2.866(5) no . .
C11 C33 3.256(5) no . .
C11 C34 3.434(5) no . .
C14 C17 2.773(5) no . .
C14 C21 3.088(5) no . .
C14 C22 3.075(5) no . .
C14 C26 3.458(5) no . .
C15 C18 2.758(6) no . .
C15 C27 3.435(4) no . .
C16 C19 2.803(5) no . .
C19 C22 3.123(4) no . .
C19 C27 3.102(5) no . .
C20 C27 3.095(5) no . .
C22 C25 2.813(5) no . .
C23 C26 2.746(6) no . .
C24 C27 2.774(5) no . .
C28 C31 2.769(4) no . .
C28 C35 3.075(5) no . .
C28 C36 3.053(4) no . .
C28 C40 3.431(5) no . .
C29 C32 2.769(5) no . .
C29 C41 3.401(4) no . .
C30 C33 2.800(5) no . .
C33 C36 3.096(4) no . .
C33 C41 3.084(5) no . .
C34 C41 3.098(6) no . .
C36 C39 2.796(6) no . .
C37 C40 2.760(5) no . .
C38 C41 2.776(5) no . .
S1 C31 3.421(5) no . 3_656
N1 C8 3.489(4) no . 2_646
C2 C32 3.487(5) no . 3_666
C5 C9 3.566(5) no . 2_646
C6 C8 3.471(4) no . 2_646
C6 C13 3.558(5) no . 2_656
C7 C13 3.421(5) no . 2_656
C8 N1 3.489(4) no . 2_656
C8 C6 3.471(4) no . 2_656
C8 C13 3.478(5) no . 2_656
C9 C5 3.566(5) no . 2_656
C10 C37 3.589(5) no . 1_545
C13 C6 3.558(5) no . 2_646
C13 C7 3.421(5) no . 2_646
C13 C8 3.478(5) no . 2_646
C20 C24 3.578(5) no . 1_545
C20 C25 3.483(5) no . 1_545
C24 C20 3.578(5) no . 1_565
C25 C20 3.483(5) no . 1_565
C31 S1 3.421(5) no . 3_656
C32 C2 3.487(5) no . 3_666
C37 C10 3.589(5) no . 1_565
S1 H1 2.8202 no . .
S1 H6 2.8116 no . .
N1 H3 2.6508 no . .
N1 H4 2.6533 no . .
N2 H1 2.6452 no . .
N2 H2 2.5773 no . .
N2 H10 2.6291 no . .
N2 H19 2.5730 no . .
N3 H5 2.5862 no . .
N3 H6 2.6494 no . .
N3 H20 2.5753 no . .
N3 H29 2.5864 no . .
C1 H3 3.2249 no . .
C2 H2 3.2262 no . .
C2 H10 2.9310 no . .
C3 H3 3.2575 no . .
C3 H10 3.1024 no . .
C3 H19 2.8936 no . .
C4 H1 3.2331 no . .
C4 H19 3.1174 no . .
C5 H7 2.6860 no . .
C5 H8 2.8812 no . .
C6 H1 3.2733 no . .
C6 H2 3.2491 no . .
C6 H7 2.5984 no . .
C6 H8 2.7594 no . .
C6 H9 3.2504 no . .
C7 H5 3.2519 no . .
C7 H6 3.2691 no . .
C7 H7 3.2459 no . .
C7 H8 2.7282 no . .
C7 H9 2.6151 no . .
C8 H8 2.8297 no . .
C8 H9 2.7044 no . .
C9 H6 3.2381 no . .
C9 H29 3.4641 no . .
C10 H4 3.2551 no . .
C10 H20 3.5311 no . .
C10 H29 3.4580 no . .
C11 H5 3.2311 no . .
C12 H4 3.2285 no . .
C13 H3 2.5219 no . .
C13 H4 2.5044 no . .
C14 H1 2.6901 no . .
C14 H11 3.2530 no . .
C14 H13 3.2391 no . .
C14 H14 3.2811 no . .
C14 H19 3.5839 no . .
C15 H1 2.5165 no . .
C15 H12 3.2280 no . .
C16 H1 3.4762 no . .
C16 H13 3.2269 no . .
C17 H10 3.2263 no . .
C18 H11 3.2312 no . .
C18 H14 2.6570 no . .
C19 H10 3.2603 no . .
C19 H12 3.2538 no . .
C19 H15 3.3058 no . .
C20 H13 2.6121 no . .
C21 H16 2.6102 no . .
C22 H2 3.2378 no . .
C22 H14 3.3094 no . .
C22 H17 3.2621 no . .
C22 H19 3.2500 no . .
C23 H15 2.6388 no . .
C23 H18 3.2366 no . .
C24 H19 3.2275 no . .
C25 H16 3.2282 no . .
C26 H2 2.8484 no . .
C26 H17 3.2277 no . .
C27 H2 2.5459 no . .
C27 H10 3.5445 no . .
C27 H15 3.2658 no . .
C27 H16 3.2288 no . .
C27 H18 3.2546 no . .
C28 H6 2.5444 no . .
C28 H21 3.2506 no . .
C28 H23 3.2482 no . .
C28 H24 3.2641 no . .
C28 H29 3.5753 no . .
C29 H6 3.2793 no . .
C29 H22 3.2334 no . .
C30 H23 3.2302 no . .
C31 H20 3.2320 no . .
C32 H6 3.5329 no . .
C32 H21 3.2272 no . .
C32 H24 2.6720 no . .
C33 H6 2.7430 no . .
C33 H20 3.2636 no . .
C33 H22 3.2498 no . .
C33 H25 3.3018 no . .
C34 H6 3.1553 no . .
C34 H23 2.6293 no . .
C35 H26 2.6152 no . .
C36 H5 3.3914 no . .
C36 H24 3.3107 no . .
C36 H27 3.2662 no . .
C36 H29 3.2575 no . .
C37 H25 2.6539 no . .
C37 H28 3.2227 no . .
C38 H29 3.2304 no . .
C39 H26 3.2215 no . .
C40 H5 2.7876 no . .
C40 H27 3.2327 no . .
C41 H5 2.5998 no . .
C41 H20 3.5328 no . .
C41 H25 3.2699 no . .
C41 H26 3.2412 no . .
C41 H28 3.2391 no . .
H1 H10 2.3187 no . .
H2 H3 2.2952 no . .
H2 H19 2.9880 no . .
H3 H7 2.2404 no . .
H3 H8 2.3916 no . .
H3 H9 3.4722 no . .
H4 H5 2.2992 no . .
H4 H7 3.4554 no . .
H4 H8 2.3490 no . .
H4 H9 2.2440 no . .
H5 H29 2.8474 no . .
H6 H24 3.4015 no . .
H10 H11 2.3160 no . .
H10 H19 3.5702 no . .
H11 H12 2.3099 no . .
H12 H13 2.2975 no . .
H13 H14 2.4861 no . .
H14 H15 2.1609 no . .
H15 H16 2.4706 no . .
H16 H17 2.2971 no . .
H17 H18 2.3232 no . .
H18 H19 2.3221 no . .
H20 H21 2.3300 no . .
H20 H29 3.5624 no . .
H21 H22 2.3003 no . .
H22 H23 2.2954 no . .
H23 H24 2.5164 no . .
H24 H25 2.1728 no . .
H25 H26 2.4933 no . .
H26 H27 2.3048 no . .
H27 H28 2.3039 no . .
H28 H29 2.3137 no . .
S1 H8 3.0124 no . 2_646
S1 H22 3.1972 no . 3_656
S1 H23 3.3332 no . 3_666
S1 H25 3.2200 no . 1_545
N1 H3 3.4925 no . 2_646
N1 H4 3.3127 no . 2_646
N1 H7 3.4899 no . 2_656
N1 H8 2.8674 no . 2_646
N1 H9 3.4304 no . 2_656
N3 H26 2.9826 no . 1_545
C1 H4 3.4349 no . 2_646
C1 H8 3.4349 no . 2_646
C1 H9 3.2944 no . 2_656
C1 H22 3.4595 no . 3_656
C1 H23 3.2471 no . 3_666
C2 H21 3.0048 no . 3_656
C2 H23 3.1820 no . 3_666
C3 H18 3.5005 no . 1_545
C4 H5 3.5419 no . 2_646
C4 H9 3.3903 no . 2_656
C5 H4 3.5058 no . 2_646
C5 H5 3.3513 no . 2_646
C5 H9 2.9652 no . 2_656
C6 H4 3.1126 no . 2_646
C6 H7 3.5656 no . 2_656
C6 H8 3.3693 no . 2_646
C6 H9 2.9188 no . 2_656
C7 H3 3.2807 no . 2_646
C7 H7 2.8364 no . 2_656
C7 H8 3.3433 no . 2_646
C7 H9 3.3710 no . 2_656
C8 H7 2.7798 no . 2_656
C9 H3 3.4356 no . 2_656
C9 H7 3.0442 no . 2_656
C9 H18 3.4006 no . 2_646
C9 H26 3.0713 no . 1_545
C10 H7 3.3299 no . 2_656
C10 H26 2.6652 no . 1_545
C11 H7 3.3788 no . 2_656
C11 H23 3.5957 no . 3_666
C11 H25 3.0331 no . 1_545
C11 H26 2.9363 no . 1_545
C12 H7 3.1527 no . 2_656
C12 H8 3.4418 no . 2_646
C12 H23 3.4763 no . 3_666
C12 H25 3.0786 no . 1_545
C12 H26 3.5499 no . 1_545
C13 H22 3.1445 no . 4_555
C13 H23 3.4928 no . 4_555
C14 H13 3.2363 no . 2_556
C14 H21 3.4981 no . 3_656
C15 H13 3.2785 no . 2_556
C15 H21 3.4906 no . 3_656
C16 H13 3.3097 no . 2_556
C16 H14 3.4869 no . 2_556
C16 H20 3.3454 no . 3_656
C17 H13 3.2764 no . 2_556
C17 H14 3.5373 no . 2_556
C17 H20 3.4214 no . 3_656
C18 H13 3.1710 no . 2_556
C19 H13 3.1252 no . 2_556
C20 H12 3.5438 no . 2_556
C20 H17 3.3557 no . 1_545
C20 H18 3.2094 no . 1_545
C21 H12 3.1267 no . 2_556
C21 H17 3.4296 no . 1_545
C21 H18 3.5129 no . 1_545
C21 H28 3.1252 no . 2_646
C22 H12 2.8591 no . 2_556
C22 H27 3.2520 no . 2_646
C22 H28 3.3372 no . 2_646
C23 H12 2.8267 no . 2_556
C23 H16 3.0204 no . 3_667
C23 H27 2.9878 no . 2_646
C23 H27 3.5159 no . 4_465
C23 H28 3.5300 no . 2_646
C23 H28 3.0805 no . 4_465
C24 H12 3.4871 no . 2_556
C24 H14 3.0213 no . 1_565
C24 H27 3.1520 no . 2_646
C24 H28 3.0468 no . 4_465
C24 H29 3.2928 no . 2_656
C25 H5 3.0018 no . 2_656
C25 H14 3.1813 no . 1_565
C25 H27 3.5353 no . 2_646
C25 H29 3.5548 no . 2_656
C26 H4 3.5450 no . 2_656
C26 H5 3.4995 no . 2_656
C26 H21 3.5455 no . 3_666
C26 H22 3.4337 no . 3_666
C27 H12 3.5490 no . 2_556
C28 H10 3.1761 no . 3_666
C28 H26 3.5426 no . 1_545
C29 H10 3.1876 no . 3_666
C29 H26 3.4350 no . 1_545
C30 H1 3.1215 no . 3_656
C30 H10 3.0957 no . 3_666
C30 H19 3.2030 no . 3_666
C31 H9 3.3228 no . 4_454
C31 H10 3.0256 no . 3_666
C31 H19 2.9914 no . 3_666
C32 H1 3.2280 no . 3_666
C32 H9 3.5412 no . 4_454
C32 H10 3.0063 no . 3_666
C32 H24 3.3772 no . 3_666
C33 H10 3.0584 no . 3_666
C33 H24 3.4934 no . 3_666
C34 H24 3.4836 no . 3_666
C35 H3 3.3872 no . 2_656
C36 H2 3.5857 no . 2_656
C36 H3 3.2026 no . 2_656
C36 H11 2.9983 no . 3_666
C37 H2 2.9316 no . 2_656
C37 H3 3.2740 no . 2_656
C37 H11 3.0492 no . 3_666
C37 H20 3.3349 no . 1_565
C38 H2 2.7510 no . 2_656
C38 H11 3.0663 no . 3_666
C38 H16 3.0487 no . 4_564
C39 H2 3.2603 no . 2_656
C39 H11 3.0105 no . 3_666
C39 H15 3.4293 no . 2_656
C39 H16 3.0104 no . 4_564
C39 H17 3.5850 no . 2_646
C39 H17 3.2565 no . 4_564
C40 H11 2.9554 no . 3_666
C40 H17 3.4563 no . 2_646
C40 H18 3.5334 no . 2_646
C41 H11 2.9588 no . 3_666
H1 C30 3.1215 no . 3_656
H1 C32 3.2280 no . 3_666
H1 H21 2.5116 no . 3_656
H1 H23 3.0600 no . 3_666
H2 C36 3.5857 no . 2_646
H2 C37 2.9316 no . 2_646
H2 C38 2.7510 no . 2_646
H2 C39 3.2603 no . 2_646
H2 H26 3.1469 no . 2_646
H2 H27 2.8669 no . 2_646
H3 N1 3.4925 no . 2_656
H3 C7 3.2807 no . 2_656
H3 C9 3.4356 no . 2_646
H3 C35 3.3872 no . 2_646
H3 C36 3.2026 no . 2_646
H3 C37 3.2740 no . 2_646
H3 H5 3.3441 no . 2_646
H3 H9 3.2662 no . 2_656
H3 H25 3.0641 no . 2_646
H3 H26 3.3276 no . 2_646
H4 N1 3.3127 no . 2_656
H4 C1 3.4349 no . 2_656
H4 C5 3.5058 no . 2_656
H4 C6 3.1126 no . 2_656
H4 C26 3.5450 no . 2_646
H4 H7 3.1579 no . 2_656
H4 H18 3.5746 no . 2_646
H4 H19 2.9629 no . 2_646
H4 H22 2.9547 no . 4_555
H5 C4 3.5419 no . 2_656
H5 C5 3.3513 no . 2_656
H5 C25 3.0018 no . 2_646
H5 C26 3.4995 no . 2_646
H5 H3 3.3441 no . 2_656
H5 H7 3.5503 no . 2_656
H5 H18 2.5571 no . 2_646
H5 H19 3.4688 no . 2_646
H5 H26 3.4141 no . 1_545
H6 H23 3.4792 no . 3_666
H6 H24 3.0476 no . 3_666
H6 H25 2.9750 no . 1_545
H6 H26 3.2330 no . 1_545
H7 N1 3.4899 no . 2_646
H7 C6 3.5656 no . 2_646
H7 C7 2.8364 no . 2_646
H7 C8 2.7798 no . 2_646
H7 C9 3.0442 no . 2_646
H7 C10 3.3299 no . 2_646
H7 C11 3.3788 no . 2_646
H7 C12 3.1527 no . 2_646
H7 H4 3.1579 no . 2_646
H7 H5 3.5503 no . 2_646
H7 H22 3.5759 no . 4_555
H7 H23 3.2995 no . 4_555
H7 H25 3.4128 no . 2_646
H8 S1 3.0124 no . 2_656
H8 N1 2.8674 no . 2_656
H8 C1 3.4349 no . 2_656
H8 C6 3.3693 no . 2_656
H8 C7 3.3433 no . 2_656
H8 C12 3.4418 no . 2_656
H8 H22 2.8892 no . 4_555
H8 H25 3.4739 no . 2_646
H9 N1 3.4304 no . 2_646
H9 C1 3.2944 no . 2_646
H9 C4 3.3903 no . 2_646
H9 C5 2.9652 no . 2_646
H9 C6 2.9188 no . 2_646
H9 C7 3.3710 no . 2_646
H9 C31 3.3228 no . 4_555
H9 C32 3.5412 no . 4_555
H9 H3 3.2662 no . 2_646
H9 H22 2.5805 no . 4_555
H9 H23 3.0342 no . 4_555
H10 C28 3.1761 no . 3_666
H10 C29 3.1876 no . 3_666
H10 C30 3.0957 no . 3_666
H10 C31 3.0256 no . 3_666
H10 C32 3.0063 no . 3_666
H10 C33 3.0584 no . 3_666
H10 H22 3.5186 no . 3_666
H10 H23 3.4999 no . 3_666
H11 C36 2.9983 no . 3_666
H11 C37 3.0492 no . 3_666
H11 C38 3.0663 no . 3_666
H11 C39 3.0105 no . 3_666
H11 C40 2.9554 no . 3_666
H11 C41 2.9588 no . 3_666
H11 H14 3.4398 no . 2_556
H11 H20 3.3079 no . 3_656
H11 H28 3.5299 no . 3_666
H11 H29 3.4652 no . 3_666
H12 C20 3.5438 no . 2_546
H12 C21 3.1267 no . 2_546
H12 C22 2.8591 no . 2_546
H12 C23 2.8267 no . 2_546
H12 C24 3.4871 no . 2_546
H12 C27 3.5490 no . 2_546
H12 H14 3.5189 no . 2_556
H12 H15 3.5362 no . 2_546
H12 H16 2.9256 no . 2_546
H12 H20 3.4376 no . 3_656
H13 C14 3.2363 no . 2_546
H13 C15 3.2785 no . 2_546
H13 C16 3.3097 no . 2_546
H13 C17 3.2764 no . 2_546
H13 C18 3.1710 no . 2_546
H13 C19 3.1252 no . 2_546
H14 C16 3.4869 no . 2_546
H14 C17 3.5373 no . 2_546
H14 C24 3.0213 no . 1_545
H14 C25 3.1813 no . 1_545
H14 H11 3.4398 no . 2_546
H14 H12 3.5189 no . 2_546
H14 H17 2.8559 no . 1_545
H14 H18 3.1587 no . 1_545
H14 H29 3.5456 no . 4_455
H15 C39 3.4293 no . 2_646
H15 H12 3.5362 no . 2_556
H15 H16 3.4767 no . 3_667
H15 H17 3.0311 no . 1_545
H15 H17 3.0150 no . 3_667
H15 H28 2.6424 no . 2_646
H15 H29 2.8899 no . 4_455
H16 C23 3.0204 no . 3_667
H16 C38 3.0487 no . 4_465
H16 C39 3.0104 no . 4_465
H16 H12 2.9256 no . 2_556
H16 H15 3.4767 no . 3_667
H16 H16 2.4723 no . 3_667
H16 H17 3.5938 no . 3_667
H16 H27 3.2485 no . 2_646
H16 H27 2.6193 no . 4_465
H16 H28 3.4224 no . 2_646
H16 H28 2.5223 no . 4_465
H17 C20 3.3557 no . 1_565
H17 C21 3.4296 no . 1_565
H17 C39 3.5850 no . 2_656
H17 C39 3.2565 no . 4_465
H17 C40 3.4563 no . 2_656
H17 H14 2.8559 no . 1_565
H17 H15 3.0311 no . 1_565
H17 H15 3.0150 no . 3_667
H17 H16 3.5938 no . 3_667
H17 H27 3.5251 no . 2_646
H17 H28 3.1223 no . 2_656
H17 H28 2.4530 no . 4_465
H17 H29 2.8591 no . 2_656
H18 C3 3.5005 no . 1_565
H18 C9 3.4006 no . 2_656
H18 C20 3.2094 no . 1_565
H18 C21 3.5129 no . 1_565
H18 C40 3.5334 no . 2_656
H18 H4 3.5746 no . 2_656
H18 H5 2.5571 no . 2_656
H18 H14 3.1587 no . 1_565
H18 H29 3.3314 no . 2_656
H19 C30 3.2030 no . 3_666
H19 C31 2.9914 no . 3_666
H19 H4 2.9629 no . 2_656
H19 H5 3.4688 no . 2_656
H19 H21 2.8982 no . 3_666
H19 H22 2.5091 no . 3_666
H20 C16 3.3454 no . 3_656
H20 C17 3.4214 no . 3_656
H20 C37 3.3349 no . 1_545
H20 H11 3.3079 no . 3_656
H20 H12 3.4376 no . 3_656
H20 H26 2.9507 no . 1_545
H21 C2 3.0048 no . 3_656
H21 C14 3.4981 no . 3_656
H21 C15 3.4906 no . 3_656
H21 C26 3.5455 no . 3_666
H21 H1 2.5116 no . 3_656
H21 H19 2.8982 no . 3_666
H22 S1 3.1972 no . 3_656
H22 C1 3.4595 no . 3_656
H22 C13 3.1445 no . 4_454
H22 C26 3.4337 no . 3_666
H22 H4 2.9547 no . 4_454
H22 H7 3.5759 no . 4_454
H22 H8 2.8892 no . 4_454
H22 H9 2.5805 no . 4_454
H22 H10 3.5186 no . 3_666
H22 H19 2.5091 no . 3_666
H23 S1 3.3332 no . 3_666
H23 C1 3.2471 no . 3_666
H23 C2 3.1820 no . 3_666
H23 C11 3.5957 no . 3_666
H23 C12 3.4763 no . 3_666
H23 C13 3.4928 no . 4_454
H23 H1 3.0600 no . 3_666
H23 H6 3.4792 no . 3_666
H23 H7 3.2995 no . 4_454
H23 H9 3.0342 no . 4_454
H23 H10 3.4999 no . 3_666
H23 H24 3.1366 no . 3_666
H24 C32 3.3772 no . 3_666
H24 C33 3.4934 no . 3_666
H24 C34 3.4836 no . 3_666
H24 H6 3.0476 no . 3_666
H24 H23 3.1366 no . 3_666
H24 H24 2.9233 no . 3_666
H25 S1 3.2200 no . 1_565
H25 C11 3.0331 no . 1_565
H25 C12 3.0786 no . 1_565
H25 H3 3.0641 no . 2_656
H25 H6 2.9750 no . 1_565
H25 H7 3.4128 no . 2_656
H25 H8 3.4739 no . 2_656
H26 N3 2.9826 no . 1_565
H26 C9 3.0713 no . 1_565
H26 C10 2.6652 no . 1_565
H26 C11 2.9363 no . 1_565
H26 C12 3.5499 no . 1_565
H26 C28 3.5426 no . 1_565
H26 C29 3.4350 no . 1_565
H26 H2 3.1469 no . 2_656
H26 H3 3.3276 no . 2_656
H26 H5 3.4141 no . 1_565
H26 H6 3.2330 no . 1_565
H26 H20 2.9507 no . 1_565
H27 C22 3.2520 no . 2_656
H27 C23 2.9878 no . 2_656
H27 C23 3.5159 no . 4_564
H27 C24 3.1520 no . 2_656
H27 C25 3.5353 no . 2_656
H27 H2 2.8669 no . 2_656
H27 H16 3.2485 no . 2_656
H27 H16 2.6193 no . 4_564
H27 H17 3.5251 no . 2_656
H27 H29 3.4154 no . 1_565
H28 C21 3.1252 no . 2_656
H28 C22 3.3372 no . 2_656
H28 C23 3.5300 no . 2_656
H28 C23 3.0805 no . 4_564
H28 C24 3.0469 no . 4_564
H28 H11 3.5299 no . 3_666
H28 H15 2.6424 no . 2_656
H28 H16 3.4224 no . 2_656
H28 H16 2.5223 no . 4_564
H28 H17 3.1223 no . 2_646
H28 H17 2.4530 no . 4_564
H29 C24 3.2928 no . 2_646
H29 C25 3.5548 no . 2_646
H29 H11 3.4652 no . 3_666
H29 H14 3.5456 no . 4_554
H29 H15 2.8899 no . 4_554
H29 H17 2.8591 no . 2_646
H29 H18 3.3314 no . 2_646
H29 H27 3.4154 no . 1_545

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

#==============================================================================
# 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_1a_PTZ_CRZ2_SbF6
_database_code_depnum_ccdc_archive 'CCDC 1572169'
_audit_update_record             
;
2017-09-01 deposited with the CCDC.
2017-12-05 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C42 H31 F6 N4 S Sb'
_chemical_formula_moiety         'C42 H31 F6 N4 S Sb'
_chemical_formula_weight         859.53
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   13.5112(9)
_cell_length_b                   7.4584(4)
_cell_length_c                   35.454(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 92.068(4)
_cell_angle_gamma                90.0000
_cell_volume                     3570.4(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8434
_cell_measurement_theta_min      4.07
_cell_measurement_theta_max      27.47
_cell_measurement_temperature    150(2)
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1728.00
_exptl_absorpt_coefficient_mu    0.900
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.873
_exptl_absorpt_correction_T_max  0.956

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

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            34157
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_theta_max         27.41
_diffrn_reflns_theta_full        27.41
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       45
_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             8090
_reflns_number_gt                6808
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0370
_refine_ls_wR_factor_ref         0.1243
_refine_ls_number_restraints     ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         8090
_refine_ls_number_parameters     518
_refine_ls_goodness_of_fit_ref   0.894
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[0.0025Fo² + 1.0000σ(Fo²)]/(4Fo²)'
_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         1.350
_refine_diff_density_min         -0.572
_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)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 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)
;
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 0.827770(10) 0.74911(2) 0.1494 0.02560(7) Uani 1.0 4 d . . .
S1 S 0.37586(4) 0.09275(8) 0.15091(2) 0.02200(14) Uani 1.0 4 d . . .
F1 F 0.69468(14) 0.8018(4) 0.13873(6) 0.0546(6) Uani 1.0 4 d . . .
F2 F 0.78999(14) 0.5959(3) 0.18838(5) 0.0482(6) Uani 1.0 4 d . . .
F3 F 0.83576(18) 0.9358(3) 0.18430(7) 0.0716(8) Uani 1.0 4 d . . .
F4 F 0.86518(16) 0.9002(3) 0.11072(6) 0.0673(7) Uani 1.0 4 d . . .
F5 F 0.95966(13) 0.6908(3) 0.16053(5) 0.0494(6) Uani 1.0 4 d . . .
F6 F 0.81961(14) 0.5575(3) 0.11542(5) 0.0506(6) Uani 1.0 4 d . . .
N1 N 0.56477(15) 0.2276(3) 0.19522(6) 0.0196(5) Uani 1.0 4 d . . .
N2 N 0.21699(15) 0.2029(3) 0.27676(6) 0.0232(5) Uani 1.0 4 d . . .
N3 N 0.58831(14) 0.1865(3) 0.03787(5) 0.0210(5) Uani 1.0 4 d . . .
N4 N 0.1252(2) 0.0600(4) 0.14589(8) 0.0511(9) Uani 1.0 4 d . . .
C1 C 0.38612(16) 0.1697(3) 0.19708(6) 0.0198(6) Uani 1.0 4 d . . .
C2 C 0.30037(16) 0.1608(3) 0.21776(6) 0.0204(6) Uani 1.0 4 d . . .
C3 C 0.30169(18) 0.2180(3) 0.25497(7) 0.0204(6) Uani 1.0 4 d . . .
C4 C 0.38858(18) 0.2930(4) 0.27095(7) 0.0216(6) Uani 1.0 4 d . . .
C5 C 0.47421(17) 0.2964(4) 0.25113(7) 0.0214(6) Uani 1.0 4 d . . .
C6 C 0.47596(18) 0.2310(3) 0.21412(7) 0.0193(6) Uani 1.0 4 d . . .
C7 C 0.56933(18) 0.2145(3) 0.15629(7) 0.0204(6) Uani 1.0 4 d . . .
C8 C 0.65724(18) 0.2619(3) 0.13826(7) 0.0216(6) Uani 1.0 4 d . . .
C9 C 0.66335(19) 0.2526(3) 0.09980(7) 0.0222(7) Uani 1.0 4 d . . .
C10 C 0.58260(17) 0.1936(4) 0.07712(6) 0.0209(6) Uani 1.0 4 d . . .
C11 C 0.49534(17) 0.1474(3) 0.09438(6) 0.0205(6) Uani 1.0 4 d . . .
C12 C 0.48810(16) 0.1581(3) 0.13316(6) 0.0202(6) Uani 1.0 4 d . . .
C13 C 0.65802(19) 0.2442(3) 0.21791(7) 0.0251(7) Uani 1.0 4 d . . .
C14 C 0.11894(19) 0.2323(3) 0.26443(8) 0.0237(7) Uani 1.0 4 d . . .
C15 C 0.08069(19) 0.2976(4) 0.23025(8) 0.0296(7) Uani 1.0 4 d . . .
C16 C -0.0206(2) 0.3219(4) 0.22641(9) 0.0399(8) Uani 1.0 4 d . . .
C17 C -0.0830(3) 0.2829(4) 0.25608(11) 0.0436(9) Uani 1.0 4 d . . .
C18 C -0.0456(2) 0.2204(4) 0.28973(10) 0.0379(8) Uani 1.0 4 d . . .
C19 C 0.05671(18) 0.1932(4) 0.29434(8) 0.0278(7) Uani 1.0 4 d . . .
C20 C 0.11922(18) 0.1368(4) 0.32606(7) 0.0271(7) Uani 1.0 4 d . . .
C21 C 0.0993(3) 0.0812(4) 0.36243(8) 0.0366(8) Uani 1.0 4 d . . .
C22 C 0.1765(3) 0.0390(4) 0.38688(8) 0.0398(8) Uani 1.0 4 d . . .
C23 C 0.2745(3) 0.0480(4) 0.37543(8) 0.0360(8) Uani 1.0 4 d . . .
C24 C 0.29638(19) 0.0990(4) 0.33903(7) 0.0279(7) Uani 1.0 4 d . . .
C25 C 0.21765(18) 0.1455(3) 0.31470(6) 0.0232(6) Uani 1.0 4 d . . .
C26 C 0.51435(19) 0.2399(3) 0.01125(7) 0.0201(6) Uani 1.0 4 d . . .
C27 C 0.42237(18) 0.3167(4) 0.01704(7) 0.0255(7) Uani 1.0 4 d . . .
C28 C 0.36386(19) 0.3605(4) -0.01454(7) 0.0285(7) Uani 1.0 4 d . . .
C29 C 0.3950(2) 0.3292(4) -0.05084(7) 0.0300(7) Uani 1.0 4 d . . .
C30 C 0.4877(3) 0.2561(3) -0.05639(8) 0.0254(7) Uani 1.0 4 d . . .
C31 C 0.54923(19) 0.2129(3) -0.02517(7) 0.0217(6) Uani 1.0 4 d . . .
C32 C 0.64823(17) 0.1409(3) -0.02110(6) 0.0231(6) Uani 1.0 4 d . . .
C33 C 0.71680(19) 0.0844(4) -0.04668(7) 0.0288(7) Uani 1.0 4 d . . .
C34 C 0.80426(19) 0.0077(4) -0.03329(8) 0.0346(8) Uani 1.0 4 d . . .
C35 C 0.82391(19) -0.0128(4) 0.00545(8) 0.0348(8) Uani 1.0 4 d . . .
C36 C 0.75655(18) 0.0450(4) 0.03177(7) 0.0277(7) Uani 1.0 4 d . . .
C37 C 0.67002(17) 0.1230(3) 0.01807(6) 0.0215(6) Uani 1.0 4 d . . .
C38 C 0.0670(3) 0.1395(5) 0.12949(10) 0.0448(9) Uani 1.0 4 d . . .
C39 C -0.0074(4) 0.2440(5) 0.10818(19) 0.0916(19) Uani 1.0 4 d . . .
C40 C 0.0207(3) 0.6021(5) 0.03199(10) 0.0497(10) Uani 1.0 4 d . . .
C41 C 0.0942(3) 0.5669(4) 0.00656(10) 0.0487(10) Uani 1.0 4 d . . .
C42 C 0.0732(3) 0.4656(5) -0.02507(10) 0.0481(10) Uani 1.0 4 d . . .
H1 H 0.2422 0.1161 0.2066 0.0246 Uiso 1.0 4 calc R . .
H2 H 0.3883 0.3407 0.2952 0.0260 Uiso 1.0 4 calc R . .
H3 H 0.5320 0.3425 0.2624 0.0256 Uiso 1.0 4 calc R . .
H4 H 0.7117 0.3008 0.1529 0.0258 Uiso 1.0 4 calc R . .
H5 H 0.7217 0.2857 0.0885 0.0266 Uiso 1.0 4 calc R . .
H6 H 0.4412 0.1084 0.0796 0.0246 Uiso 1.0 4 calc R . .
H7 H 0.6744 0.3687 0.2210 0.0301 Uiso 1.0 4 calc R . .
H8 H 0.6498 0.1908 0.2422 0.0302 Uiso 1.0 4 calc R . .
H9 H 0.7104 0.1841 0.2054 0.0300 Uiso 1.0 4 calc R . .
H10 H 0.1223 0.3238 0.2107 0.0355 Uiso 1.0 4 calc R . .
H11 H -0.0479 0.3644 0.2037 0.0475 Uiso 1.0 4 calc R . .
H12 H -0.1509 0.3014 0.2528 0.0524 Uiso 1.0 4 calc R . .
H13 H -0.0873 0.1943 0.3093 0.0459 Uiso 1.0 4 calc R . .
H14 H 0.0342 0.0724 0.3700 0.0444 Uiso 1.0 4 calc R . .
H15 H 0.1640 0.0039 0.4114 0.0481 Uiso 1.0 4 calc R . .
H16 H 0.3260 0.0193 0.3925 0.0434 Uiso 1.0 4 calc R . .
H17 H 0.3613 0.1025 0.3312 0.0337 Uiso 1.0 4 calc R . .
H18 H 0.4009 0.3370 0.0413 0.0306 Uiso 1.0 4 calc R . .
H19 H 0.3022 0.4127 -0.0113 0.0341 Uiso 1.0 4 calc R . .
H20 H 0.3536 0.3572 -0.0715 0.0359 Uiso 1.0 4 calc R . .
H21 H 0.5090 0.2361 -0.0807 0.0303 Uiso 1.0 4 calc R . .
H22 H 0.7042 0.0994 -0.0725 0.0346 Uiso 1.0 4 calc R . .
H23 H 0.8505 -0.0317 -0.0502 0.0419 Uiso 1.0 4 calc R . .
H24 H 0.8830 -0.0659 0.0138 0.0420 Uiso 1.0 4 calc R . .
H25 H 0.7695 0.0318 0.0576 0.0333 Uiso 1.0 4 calc R . .
H26 H 0.0244 0.3325 0.0931 0.1088 Uiso 1.0 4 calc R . .
H27 H -0.0472 0.1670 0.0921 0.1086 Uiso 1.0 4 calc R . .
H28 H -0.0488 0.3027 0.1258 0.1088 Uiso 1.0 4 calc R . .
H29 H 0.0347 0.6710 0.0534 0.0591 Uiso 1.0 4 calc R . .
H30 H 0.1576 0.6132 0.0107 0.0584 Uiso 1.0 4 calc R . .
H31 H 0.1229 0.4416 -0.0418 0.0580 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_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 F1 1.866(2) yes . .
Sb1 F2 1.8774(19) yes . .
Sb1 F3 1.863(3) yes . .
Sb1 F4 1.860(3) yes . .
Sb1 F5 1.8625(18) yes . .
Sb1 F6 1.8707(19) yes . .
S1 C1 1.735(3) yes . .
S1 C12 1.733(3) yes . .
N1 C6 1.396(4) yes . .
N1 C7 1.387(4) yes . .
N1 C13 1.475(4) yes . .
N2 C3 1.408(4) yes . .
N2 C14 1.397(4) yes . .
N2 C25 1.411(3) yes . .
N3 C10 1.397(3) yes . .
N3 C26 1.407(3) yes . .
N3 C37 1.411(3) yes . .
N4 C38 1.129(5) yes . .
C1 C2 1.395(3) yes . .
C1 C6 1.412(4) yes . .
C2 C3 1.386(4) yes . .
C3 C4 1.402(4) yes . .
C4 C5 1.375(4) yes . .
C5 C6 1.401(4) yes . .
C7 C8 1.414(4) yes . .
C7 C12 1.410(4) yes . .
C8 C9 1.371(4) yes . .
C9 C10 1.403(4) yes . .
C10 C11 1.391(4) yes . .
C11 C12 1.384(3) yes . .
C14 C15 1.388(4) yes . .
C14 C19 1.407(4) yes . .
C15 C16 1.383(4) yes . .
C16 C17 1.402(5) yes . .
C17 C18 1.361(5) yes . .
C18 C19 1.401(4) yes . .
C19 C20 1.444(4) yes . .
C20 C21 1.390(4) yes . .
C20 C25 1.405(4) yes . .
C21 C22 1.369(5) yes . .
C22 C23 1.399(5) yes . .
C23 C24 1.388(4) yes . .
C24 C25 1.389(4) yes . .
C26 C27 1.390(4) yes . .
C26 C31 1.405(4) yes . .
C27 C28 1.386(4) yes . .
C28 C29 1.388(4) yes . .
C29 C30 1.386(4) yes . .
C30 C31 1.398(4) yes . .
C31 C32 1.444(4) yes . .
C32 C33 1.385(4) yes . .
C32 C37 1.415(3) yes . .
C33 C34 1.382(4) yes . .
C34 C35 1.398(4) yes . .
C35 C36 1.395(4) yes . .
C36 C37 1.379(4) yes . .
C38 C39 1.461(6) yes . .
C40 C41 1.390(5) yes . .
C40 C42 1.380(5) yes . 3_565
C41 C42 1.373(5) yes . .
C2 H1 0.930 no . .
C4 H2 0.930 no . .
C5 H3 0.930 no . .
C8 H4 0.930 no . .
C9 H5 0.930 no . .
C11 H6 0.930 no . .
C13 H7 0.960 no . .
C13 H8 0.960 no . .
C13 H9 0.960 no . .
C15 H10 0.930 no . .
C16 H11 0.930 no . .
C17 H12 0.930 no . .
C18 H13 0.930 no . .
C21 H14 0.930 no . .
C22 H15 0.930 no . .
C23 H16 0.930 no . .
C24 H17 0.930 no . .
C27 H18 0.930 no . .
C28 H19 0.930 no . .
C29 H20 0.930 no . .
C30 H21 0.930 no . .
C33 H22 0.930 no . .
C34 H23 0.930 no . .
C35 H24 0.930 no . .
C36 H25 0.930 no . .
C39 H26 0.960 no . .
C39 H27 0.960 no . .
C39 H28 0.960 no . .
C40 H29 0.930 no . .
C41 H30 0.930 no . .
C42 H31 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
F1 Sb1 F2 89.55(9) yes . . .
F1 Sb1 F3 90.57(11) yes . . .
F1 Sb1 F4 90.46(10) yes . . .
F1 Sb1 F5 178.54(10) yes . . .
F1 Sb1 F6 89.76(9) yes . . .
F2 Sb1 F3 88.72(10) yes . . .
F2 Sb1 F4 179.78(9) yes . . .
F2 Sb1 F5 89.19(9) yes . . .
F2 Sb1 F6 89.87(9) yes . . .
F3 Sb1 F4 91.50(10) yes . . .
F3 Sb1 F5 90.13(10) yes . . .
F3 Sb1 F6 178.55(10) yes . . .
F4 Sb1 F5 90.80(9) yes . . .
F4 Sb1 F6 89.91(9) yes . . .
F5 Sb1 F6 89.51(9) yes . . .
C1 S1 C12 102.03(11) yes . . .
C6 N1 C7 123.3(2) yes . . .
C6 N1 C13 118.0(2) yes . . .
C7 N1 C13 118.7(2) yes . . .
C3 N2 C14 126.6(3) yes . . .
C3 N2 C25 124.7(2) yes . . .
C14 N2 C25 108.6(2) yes . . .
C10 N3 C26 126.4(2) yes . . .
C10 N3 C37 125.47(19) yes . . .
C26 N3 C37 108.10(18) yes . . .
S1 C1 C2 116.14(16) yes . . .
S1 C1 C6 123.28(18) yes . . .
C2 C1 C6 120.5(2) yes . . .
C1 C2 C3 120.2(2) yes . . .
N2 C3 C2 121.0(2) yes . . .
N2 C3 C4 119.7(3) yes . . .
C2 C3 C4 119.3(3) yes . . .
C3 C4 C5 120.6(3) yes . . .
C4 C5 C6 121.0(3) yes . . .
N1 C6 C1 122.0(3) yes . . .
N1 C6 C5 120.0(2) yes . . .
C1 C6 C5 118.0(3) yes . . .
N1 C7 C8 120.0(3) yes . . .
N1 C7 C12 122.5(3) yes . . .
C8 C7 C12 117.4(3) yes . . .
C7 C8 C9 121.3(3) yes . . .
C8 C9 C10 120.8(3) yes . . .
N3 C10 C9 120.9(2) yes . . .
N3 C10 C11 120.5(2) yes . . .
C9 C10 C11 118.7(2) yes . . .
C10 C11 C12 120.9(2) yes . . .
S1 C12 C7 123.07(18) yes . . .
S1 C12 C11 116.02(17) yes . . .
C7 C12 C11 120.9(2) yes . . .
N2 C14 C15 130.3(3) yes . . .
N2 C14 C19 108.5(3) yes . . .
C15 C14 C19 121.1(3) yes . . .
C14 C15 C16 117.9(3) yes . . .
C15 C16 C17 121.2(3) yes . . .
C16 C17 C18 121.0(3) yes . . .
C17 C18 C19 119.0(3) yes . . .
C14 C19 C18 119.7(3) yes . . .
C14 C19 C20 107.4(3) yes . . .
C18 C19 C20 132.8(3) yes . . .
C19 C20 C21 133.0(3) yes . . .
C19 C20 C25 107.2(2) yes . . .
C21 C20 C25 119.8(3) yes . . .
C20 C21 C22 119.1(3) yes . . .
C21 C22 C23 120.8(3) yes . . .
C22 C23 C24 121.2(3) yes . . .
C23 C24 C25 117.5(3) yes . . .
N2 C25 C20 108.3(2) yes . . .
N2 C25 C24 130.2(3) yes . . .
C20 C25 C24 121.5(3) yes . . .
N3 C26 C27 129.4(3) yes . . .
N3 C26 C31 108.8(2) yes . . .
C27 C26 C31 121.7(3) yes . . .
C26 C27 C28 117.7(3) yes . . .
C27 C28 C29 121.7(3) yes . . .
C28 C29 C30 120.2(3) yes . . .
C29 C30 C31 119.5(3) yes . . .
C26 C31 C30 119.0(3) yes . . .
C26 C31 C32 107.6(2) yes . . .
C30 C31 C32 133.4(3) yes . . .
C31 C32 C33 133.4(3) yes . . .
C31 C32 C37 107.0(2) yes . . .
C33 C32 C37 119.6(2) yes . . .
C32 C33 C34 119.0(3) yes . . .
C33 C34 C35 120.8(3) yes . . .
C34 C35 C36 121.2(3) yes . . .
C35 C36 C37 117.4(3) yes . . .
N3 C37 C32 108.53(19) yes . . .
N3 C37 C36 129.4(2) yes . . .
C32 C37 C36 121.9(3) yes . . .
N4 C38 C39 179.3(4) yes . . .
C41 C40 C42 119.3(4) yes . . 3_565
C40 C41 C42 120.1(3) yes . . .
C40 C42 C41 120.6(4) yes 3_565 . .
C1 C2 H1 119.879 no . . .
C3 C2 H1 119.906 no . . .
C3 C4 H2 119.628 no . . .
C5 C4 H2 119.814 no . . .
C4 C5 H3 119.774 no . . .
C6 C5 H3 119.210 no . . .
C7 C8 H4 119.130 no . . .
C9 C8 H4 119.618 no . . .
C8 C9 H5 119.832 no . . .
C10 C9 H5 119.331 no . . .
C10 C11 H6 119.471 no . . .
C12 C11 H6 119.587 no . . .
N1 C13 H7 109.427 no . . .
N1 C13 H8 109.287 no . . .
N1 C13 H9 109.781 no . . .
H7 C13 H8 109.446 no . . .
H7 C13 H9 109.442 no . . .
H8 C13 H9 109.443 no . . .
C14 C15 H10 120.636 no . . .
C16 C15 H10 121.459 no . . .
C15 C16 H11 119.292 no . . .
C17 C16 H11 119.459 no . . .
C16 C17 H12 119.461 no . . .
C18 C17 H12 119.565 no . . .
C17 C18 H13 120.739 no . . .
C19 C18 H13 120.225 no . . .
C20 C21 H14 120.291 no . . .
C22 C21 H14 120.579 no . . .
C21 C22 H15 119.738 no . . .
C23 C22 H15 119.424 no . . .
C22 C23 H16 119.564 no . . .
C24 C23 H16 119.189 no . . .
C23 C24 H17 121.393 no . . .
C25 C24 H17 121.121 no . . .
C26 C27 H18 120.934 no . . .
C28 C27 H18 121.378 no . . .
C27 C28 H19 119.010 no . . .
C29 C28 H19 119.259 no . . .
C28 C29 H20 119.966 no . . .
C30 C29 H20 119.801 no . . .
C29 C30 H21 120.451 no . . .
C31 C30 H21 120.017 no . . .
C32 C33 H22 120.271 no . . .
C34 C33 H22 120.722 no . . .
C33 C34 H23 119.726 no . . .
C35 C34 H23 119.432 no . . .
C34 C35 H24 119.436 no . . .
C36 C35 H24 119.350 no . . .
C35 C36 H25 121.420 no . . .
C37 C36 H25 121.185 no . . .
C38 C39 H26 109.950 no . . .
C38 C39 H27 110.357 no . . .
C38 C39 H28 108.185 no . . .
H26 C39 H27 109.439 no . . .
H26 C39 H28 109.441 no . . .
H27 C39 H28 109.447 no . . .
C41 C40 H29 120.357 no . . .
C42 C40 H29 120.329 no 3_565 . .
C40 C41 H30 120.234 no . . .
C42 C41 H30 119.626 no . . .
C40 C42 H31 119.784 no 3_565 . .
C41 C42 H31 119.662 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 14.13(19) no . . . .
C1 S1 C12 C11 -167.61(14) no . . . .
C12 S1 C1 C2 170.88(14) no . . . .
C12 S1 C1 C6 -11.89(19) no . . . .
C6 N1 C7 C8 162.10(18) no . . . .
C6 N1 C7 C12 -16.7(4) no . . . .
C7 N1 C6 C1 19.0(3) no . . . .
C7 N1 C6 C5 -161.08(19) no . . . .
C13 N1 C6 C1 -162.87(18) no . . . .
C13 N1 C6 C5 17.0(3) no . . . .
C13 N1 C7 C8 -16.0(3) no . . . .
C13 N1 C7 C12 165.26(18) no . . . .
C3 N2 C14 C15 -6.7(4) no . . . .
C3 N2 C14 C19 176.7(2) no . . . .
C14 N2 C3 C2 -38.9(4) no . . . .
C14 N2 C3 C4 140.6(3) no . . . .
C3 N2 C25 C20 -176.30(19) no . . . .
C3 N2 C25 C24 2.6(4) no . . . .
C25 N2 C3 C2 137.5(3) no . . . .
C25 N2 C3 C4 -42.9(4) no . . . .
C14 N2 C25 C20 0.7(3) no . . . .
C14 N2 C25 C24 179.6(2) no . . . .
C25 N2 C14 C15 176.4(2) no . . . .
C25 N2 C14 C19 -0.2(3) no . . . .
C10 N3 C26 C27 2.8(4) no . . . .
C10 N3 C26 C31 179.49(19) no . . . .
C26 N3 C10 C9 -137.6(2) no . . . .
C26 N3 C10 C11 40.4(4) no . . . .
C10 N3 C37 C32 -178.81(19) no . . . .
C10 N3 C37 C36 4.9(4) no . . . .
C37 N3 C10 C9 42.7(4) no . . . .
C37 N3 C10 C11 -139.3(2) no . . . .
C26 N3 C37 C32 1.5(3) no . . . .
C26 N3 C37 C36 -174.8(2) no . . . .
C37 N3 C26 C27 -177.47(19) no . . . .
C37 N3 C26 C31 -0.8(3) no . . . .
S1 C1 C2 C3 179.54(14) no . . . .
S1 C1 C6 N1 -2.5(3) no . . . .
S1 C1 C6 C5 177.58(14) no . . . .
C2 C1 C6 N1 174.58(18) no . . . .
C2 C1 C6 C5 -5.3(3) no . . . .
C6 C1 C2 C3 2.2(3) no . . . .
C1 C2 C3 N2 -177.26(19) no . . . .
C1 C2 C3 C4 3.2(4) no . . . .
N2 C3 C4 C5 174.96(19) no . . . .
C2 C3 C4 C5 -5.5(4) no . . . .
C3 C4 C5 C6 2.3(4) no . . . .
C4 C5 C6 N1 -176.8(2) no . . . .
C4 C5 C6 C1 3.0(4) no . . . .
N1 C7 C8 C9 -179.11(18) no . . . .
N1 C7 C12 S1 -2.1(4) no . . . .
N1 C7 C12 C11 179.74(18) no . . . .
C8 C7 C12 S1 179.13(17) no . . . .
C8 C7 C12 C11 0.9(3) no . . . .
C12 C7 C8 C9 -0.3(3) no . . . .
C7 C8 C9 C10 -0.7(4) no . . . .
C8 C9 C10 N3 179.09(19) no . . . .
C8 C9 C10 C11 1.1(4) no . . . .
N3 C10 C11 C12 -178.44(19) no . . . .
C9 C10 C11 C12 -0.4(4) no . . . .
C10 C11 C12 S1 -178.89(18) no . . . .
C10 C11 C12 C7 -0.6(4) no . . . .
N2 C14 C15 C16 -176.6(3) no . . . .
N2 C14 C19 C18 176.96(19) no . . . .
N2 C14 C19 C20 -0.3(3) no . . . .
C15 C14 C19 C18 -0.0(4) no . . . .
C15 C14 C19 C20 -177.3(2) no . . . .
C19 C14 C15 C16 -0.4(4) no . . . .
C14 C15 C16 C17 0.3(4) no . . . .
C15 C16 C17 C18 0.3(5) no . . . .
C16 C17 C18 C19 -0.7(5) no . . . .
C17 C18 C19 C14 0.6(4) no . . . .
C17 C18 C19 C20 177.1(3) no . . . .
C14 C19 C20 C21 -179.3(3) no . . . .
C14 C19 C20 C25 0.8(3) no . . . .
C18 C19 C20 C21 3.9(5) no . . . .
C18 C19 C20 C25 -176.0(3) no . . . .
C19 C20 C21 C22 -178.6(3) no . . . .
C19 C20 C25 N2 -0.9(3) no . . . .
C19 C20 C25 C24 -179.89(19) no . . . .
C21 C20 C25 N2 179.2(2) no . . . .
C21 C20 C25 C24 0.2(4) no . . . .
C25 C20 C21 C22 1.3(4) no . . . .
C20 C21 C22 C23 -1.3(4) no . . . .
C21 C22 C23 C24 -0.2(4) no . . . .
C22 C23 C24 C25 1.7(4) no . . . .
C23 C24 C25 N2 179.6(2) no . . . .
C23 C24 C25 C20 -1.7(4) no . . . .
N3 C26 C27 C28 178.60(19) no . . . .
N3 C26 C31 C30 179.70(18) no . . . .
N3 C26 C31 C32 -0.2(3) no . . . .
C27 C26 C31 C30 -3.3(4) no . . . .
C27 C26 C31 C32 176.81(19) no . . . .
C31 C26 C27 C28 2.3(4) no . . . .
C26 C27 C28 C29 0.1(4) no . . . .
C27 C28 C29 C30 -1.5(4) no . . . .
C28 C29 C30 C31 0.4(4) no . . . .
C29 C30 C31 C26 1.9(4) no . . . .
C29 C30 C31 C32 -178.3(3) no . . . .
C26 C31 C32 C33 177.9(2) no . . . .
C26 C31 C32 C37 1.1(3) no . . . .
C30 C31 C32 C33 -1.9(5) no . . . .
C30 C31 C32 C37 -178.8(3) no . . . .
C31 C32 C33 C34 -175.0(3) no . . . .
C31 C32 C37 N3 -1.5(3) no . . . .
C31 C32 C37 C36 175.06(19) no . . . .
C33 C32 C37 N3 -178.91(19) no . . . .
C33 C32 C37 C36 -2.3(4) no . . . .
C37 C32 C33 C34 1.6(4) no . . . .
C32 C33 C34 C35 -0.1(4) no . . . .
C33 C34 C35 C36 -0.6(4) no . . . .
C34 C35 C36 C37 -0.1(4) no . . . .
C35 C36 C37 N3 177.3(3) no . . . .
C35 C36 C37 C32 1.5(4) no . . . .
C41 C40 C42 C41 0.1(5) no . . 3_565 3_565
C42 C40 C41 C42 -0.1(5) no 3_565 . . .
C40 C41 C42 C40 0.1(5) no . . . 3_565

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 3.115(2) no . .
N2 C18 3.597(4) no . .
N2 C21 3.596(4) no . .
N3 C30 3.600(4) no . .
N3 C33 3.599(4) no . .
C1 C4 2.775(4) no . .
C1 C7 2.931(4) no . .
C2 C5 2.782(4) no . .
C2 C14 3.054(4) no . .
C2 C15 3.185(4) no . .
C3 C6 2.810(4) no . .
C3 C15 3.138(4) no . .
C3 C24 3.113(4) no . .
C4 C24 3.113(4) no . .
C4 C25 3.035(4) no . .
C5 C13 2.814(4) no . .
C6 C12 2.932(4) no . .
C7 C10 2.823(4) no . .
C8 C11 2.773(4) no . .
C8 C13 2.827(4) no . .
C9 C12 2.776(4) no . .
C9 C36 3.166(4) no . .
C9 C37 3.059(4) no . .
C10 C27 3.120(4) no . .
C10 C36 3.100(4) no . .
C11 C26 3.047(4) no . .
C11 C27 3.145(4) no . .
C14 C17 2.760(4) no . .
C15 C18 2.820(5) no . .
C16 C19 2.763(5) no . .
C18 C21 3.345(5) no . .
C20 C23 2.763(4) no . .
C21 C24 2.821(4) no . .
C22 C25 2.755(4) no . .
C26 C29 2.763(4) no . .
C27 C30 2.815(4) no . .
C28 C31 2.774(4) no . .
C30 C33 3.356(4) no . .
C32 C35 2.770(4) no . .
C33 C36 2.829(4) no . .
C34 C37 2.754(4) no . .
C40 C40 2.773(5) no . 3_565
C41 C41 2.759(5) no . 3_565
C42 C42 2.755(5) no . 3_565
S1 N4 3.394(3) no . .
S1 C20 3.497(3) no . 2_545
F1 C7 3.579(4) no . 1_565
F1 C8 3.469(4) no . 1_565
F1 C18 3.350(4) no . 2_555
F1 C29 3.444(4) no . 3_665
F2 C8 3.514(3) no . .
F2 C13 3.360(4) no . .
F2 C13 3.548(3) no . 2_655
F2 C16 3.506(4) no . 1_655
F2 C18 3.542(4) no . 2_555
F3 C5 3.534(4) no . 2_655
F3 C13 3.562(4) no . 1_565
F4 C36 3.295(4) no . 1_565
F4 C38 3.307(4) no . 1_665
F4 C39 3.092(5) no . 1_665
F5 N4 3.597(4) no . 1_665
F5 C4 3.214(3) no . 2_655
F5 C5 3.320(3) no . 2_655
F5 C24 3.366(4) no . 2_655
F6 C8 3.234(3) no . .
F6 C9 3.138(3) no . .
F6 C39 3.322(5) no . 1_655
F6 C42 3.567(4) no . 3_665
N2 C2 3.429(3) no . 2_555
N3 C28 3.543(4) no . 3_665
N3 C30 3.525(3) no . 3_655
N3 C31 3.531(3) no . 3_655
N4 S1 3.394(3) no . .
N4 F5 3.597(4) no . 1_445
N4 C2 3.496(4) no . .
N4 C4 3.568(4) no . 2_545
N4 C15 3.546(4) no . .
C1 C14 3.538(4) no . 2_545
C1 C20 3.580(4) no . 2_555
C2 N2 3.429(3) no . 2_545
C2 N4 3.496(4) no . .
C2 C14 3.428(3) no . 2_545
C3 C15 3.546(4) no . 2_545
C4 F5 3.214(3) no . 2_645
C4 N4 3.568(4) no . 2_555
C4 C14 3.508(4) no . 2_555
C5 F3 3.534(4) no . 2_645
C5 F5 3.320(3) no . 2_645
C5 C14 3.523(4) no . 2_555
C5 C19 3.389(4) no . 2_555
C6 C19 3.487(4) no . 2_555
C6 C20 3.566(4) no . 2_555
C7 F1 3.579(4) no . 1_545
C8 F1 3.469(4) no . 1_545
C8 F2 3.514(3) no . .
C8 F6 3.234(3) no . .
C9 F6 3.138(3) no . .
C10 C30 3.555(4) no . 3_655
C11 C30 3.308(4) no . 3_655
C12 C21 3.374(4) no . 2_555
C13 F2 3.360(4) no . .
C13 F2 3.548(3) no . 2_645
C13 F3 3.562(4) no . 1_545
C14 C1 3.538(4) no . 2_555
C14 C2 3.428(3) no . 2_555
C14 C4 3.508(4) no . 2_545
C14 C5 3.523(4) no . 2_545
C15 N4 3.546(4) no . .
C15 C3 3.546(4) no . 2_555
C16 F2 3.506(4) no . 1_455
C18 F1 3.350(4) no . 2_545
C18 F2 3.542(4) no . 2_545
C19 C5 3.389(4) no . 2_545
C19 C6 3.487(4) no . 2_545
C20 S1 3.497(3) no . 2_555
C20 C1 3.580(4) no . 2_545
C20 C6 3.566(4) no . 2_545
C21 C12 3.374(4) no . 2_545
C21 C30 3.514(4) no . 4_455
C24 F5 3.366(4) no . 2_645
C26 C27 3.569(4) no . 3_665
C26 C28 3.404(4) no . 3_665
C26 C31 3.523(3) no . 3_655
C27 C26 3.569(4) no . 3_665
C27 C31 3.540(4) no . 3_665
C27 C32 3.548(4) no . 3_655
C28 N3 3.543(4) no . 3_665
C28 C26 3.404(4) no . 3_665
C28 C36 3.478(4) no . 3_655
C29 F1 3.444(4) no . 3_665
C29 C36 3.541(4) no . 3_655
C30 N3 3.525(3) no . 3_655
C30 C10 3.555(4) no . 3_655
C30 C11 3.308(4) no . 3_655
C30 C21 3.514(4) no . 4_554
C31 N3 3.531(3) no . 3_655
C31 C26 3.523(3) no . 3_655
C31 C27 3.540(4) no . 3_665
C32 C27 3.548(4) no . 3_655
C34 C41 3.571(4) no . 3_665
C35 C41 3.535(5) no . 3_665
C36 F4 3.295(4) no . 1_545
C36 C28 3.478(4) no . 3_655
C36 C29 3.541(4) no . 3_655
C38 F4 3.307(4) no . 1_445
C39 F4 3.092(5) no . 1_445
C39 F6 3.322(5) no . 1_455
C41 C34 3.571(4) no . 3_665
C41 C35 3.535(5) no . 3_665
C42 F6 3.567(4) no . 3_665
S1 H1 2.7281 no . .
S1 H6 2.7091 no . .
N1 H3 2.5837 no . .
N1 H4 2.5903 no . .
N2 H1 2.6061 no . .
N2 H2 2.5940 no . .
N2 H10 2.7794 no . .
N2 H17 2.7955 no . .
N3 H5 2.6043 no . .
N3 H6 2.5874 no . .
N3 H18 2.7767 no . .
N3 H25 2.7724 no . .
N4 H26 3.0500 no . .
N4 H27 3.0624 no . .
N4 H28 3.0311 no . .
C1 H3 3.2522 no . .
C2 H2 3.2420 no . .
C2 H10 2.6993 no . .
C3 H3 3.2491 no . .
C3 H10 2.9479 no . .
C3 H17 2.9217 no . .
C4 H1 3.2469 no . .
C4 H17 2.6027 no . .
C5 H7 2.9933 no . .
C5 H8 2.5298 no . .
C5 H17 3.5759 no . .
C6 H1 3.2748 no . .
C6 H2 3.2525 no . .
C6 H7 2.8737 no . .
C6 H8 2.5355 no . .
C6 H9 3.2132 no . .
C7 H5 3.2636 no . .
C7 H6 3.2662 no . .
C7 H7 2.8924 no . .
C7 H8 3.2027 no . .
C7 H9 2.5452 no . .
C8 H7 3.0401 no . .
C8 H9 2.5290 no . .
C9 H6 3.2436 no . .
C9 H25 2.6771 no . .
C10 H4 3.2483 no . .
C10 H18 2.9257 no . .
C10 H25 2.9049 no . .
C11 H5 3.2408 no . .
C11 H18 2.6449 no . .
C12 H4 3.2546 no . .
C13 H3 2.4729 no . .
C13 H4 2.4789 no . .
C14 H1 2.8248 no . .
C14 H11 3.2158 no . .
C14 H13 3.2704 no . .
C15 H1 2.7255 no . .
C15 H12 3.2570 no . .
C16 H13 3.2478 no . .
C17 H10 3.2719 no . .
C18 H11 3.2342 no . .
C18 H14 3.2022 no . .
C19 H10 3.2749 no . .
C19 H12 3.2229 no . .
C19 H14 2.8553 no . .
C20 H13 2.8634 no . .
C20 H15 3.2211 no . .
C20 H17 3.2793 no . .
C21 H13 3.2041 no . .
C21 H16 3.2392 no . .
C22 H17 3.2726 no . .
C23 H14 3.2495 no . .
C24 H2 2.7105 no . .
C24 H15 3.2592 no . .
C25 H2 2.8333 no . .
C25 H14 3.2602 no . .
C25 H16 3.2156 no . .
C26 H6 2.8266 no . .
C26 H19 3.2166 no . .
C26 H21 3.2572 no . .
C27 H6 2.7135 no . .
C27 H20 3.2564 no . .
C28 H21 3.2462 no . .
C29 H18 3.2653 no . .
C30 H19 3.2387 no . .
C30 H22 3.2206 no . .
C31 H18 3.2816 no . .
C31 H20 3.2453 no . .
C31 H22 2.8576 no . .
C32 H21 2.8662 no . .
C32 H23 3.2245 no . .
C32 H25 3.2852 no . .
C33 H21 3.2198 no . .
C33 H24 3.2488 no . .
C34 H25 3.2768 no . .
C35 H22 3.2588 no . .
C36 H5 2.7497 no . .
C36 H23 3.2643 no . .
C37 H5 2.8406 no . .
C37 H22 3.2636 no . .
C37 H24 3.2119 no . .
C40 H30 3.2267 no . 3_565
C40 H31 3.2327 no . .
C41 H29 3.2299 no . 3_565
C41 H31 3.2311 no . 3_565
C42 H29 3.2345 no . .
C42 H30 3.2325 no . 3_565
H1 H10 2.2491 no . .
H2 H3 2.2997 no . .
H2 H17 2.2256 no . .
H3 H7 2.4692 no . .
H3 H8 2.0986 no . .
H3 H9 3.4115 no . .
H4 H5 2.2930 no . .
H4 H7 2.5365 no . .
H4 H8 3.4067 no . .
H4 H9 2.0569 no . .
H5 H25 2.2935 no . .
H6 H18 2.2354 no . .
H10 H11 2.3233 no . .
H11 H12 2.3169 no . .
H12 H13 2.2952 no . .
H13 H14 2.8088 no . .
H14 H15 2.3038 no . .
H15 H16 2.3151 no . .
H16 H17 2.3259 no . .
H18 H19 2.3215 no . .
H19 H20 2.3075 no . .
H20 H21 2.3195 no . .
H21 H22 2.8327 no . .
H22 H23 2.3178 no . .
H23 H24 2.3119 no . .
H24 H25 2.3356 no . .
H29 H30 2.3285 no . .
H29 H31 2.3114 no . 3_565
H30 H31 2.2935 no . .
S1 H22 3.2780 no . 3_655
F1 H13 2.5169 no . 2_555
F1 H14 3.5382 no . 2_555
F1 H20 2.7196 no . 3_665
F1 H21 3.3887 no . 3_665
F1 H25 3.5291 no . 1_565
F2 H3 3.4517 no . 2_655
F2 H4 2.7302 no . .
F2 H7 2.6030 no . .
F2 H8 2.6593 no . 2_655
F2 H9 3.3162 no . .
F2 H11 2.8263 no . 1_655
F2 H12 3.2477 no . 1_655
F2 H12 3.2427 no . 2_555
F2 H13 2.8397 no . 2_555
F3 H3 2.6470 no . 2_655
F3 H4 3.3660 no . 1_565
F3 H7 3.4026 no . 2_655
F3 H8 3.1820 no . 2_655
F3 H9 2.6360 no . 1_565
F3 H12 3.5526 no . 2_555
F4 H5 3.5414 no . 1_565
F4 H24 3.4607 no . 1_565
F4 H25 2.4520 no . 1_565
F4 H27 2.4198 no . 1_665
F4 H28 3.2567 no . 1_665
F4 H29 3.5541 no . 1_655
F4 H31 3.5380 no . 3_665
F5 H2 2.7758 no . 2_655
F5 H3 2.9569 no . 2_655
F5 H11 2.8785 no . 1_655
F5 H17 2.5141 no . 2_655
F5 H28 3.1455 no . 1_655
F6 H4 2.7736 no . .
F6 H5 2.5844 no . .
F6 H20 2.8358 no . 3_665
F6 H26 3.3547 no . 1_655
F6 H27 3.5369 no . 1_655
F6 H28 2.6193 no . 1_655
F6 H31 2.7489 no . 3_665
N1 H13 3.4983 no . 2_555
N2 H1 3.1829 no . 2_555
N2 H10 3.5833 no . 2_545
N3 H19 3.4806 no . 3_665
N4 H1 2.6556 no . .
N4 H2 2.6648 no . 2_545
N4 H10 3.0250 no . .
N4 H17 3.5112 no . 2_545
N4 H23 3.4260 no . 3_655
C2 H2 3.5099 no . 2_545
C3 H1 3.3299 no . 2_555
C3 H10 3.3309 no . 2_545
C4 H1 3.1089 no . 2_555
C4 H10 3.5642 no . 2_545
C7 H14 3.1394 no . 2_555
C8 H14 3.4764 no . 2_555
C9 H20 3.0836 no . 3_665
C10 H20 3.4668 no . 3_665
C10 H21 3.4391 no . 3_655
C11 H14 3.4409 no . 2_555
C11 H15 3.4222 no . 2_555
C11 H21 2.9015 no . 3_655
C11 H22 3.3336 no . 3_655
C12 H14 3.1063 no . 2_555
C12 H21 3.4802 no . 3_655
C13 H12 2.8547 no . 1_655
C13 H12 3.4645 no . 2_545
C14 H1 3.5550 no . 2_555
C15 H2 3.5534 no . 2_545
C15 H17 3.2641 no . 2_555
C16 H8 3.4627 no . 2_555
C16 H28 3.5750 no . .
C17 H3 3.4237 no . 2_545
C17 H7 3.5216 no . 1_455
C17 H7 3.4353 no . 2_545
C17 H8 3.1745 no . 2_555
C17 H9 3.3461 no . 1_455
C18 H3 3.3781 no . 2_545
C18 H7 3.1630 no . 2_545
C19 H3 3.4851 no . 2_545
C21 H21 2.7555 no . 4_455
C21 H22 3.5753 no . 4_455
C22 H18 3.1688 no . 2_545
C22 H21 3.0737 no . 4_455
C22 H22 3.0746 no . 4_455
C23 H22 3.3702 no . 4_455
C23 H26 3.3162 no . 2_545
C24 H10 2.9436 no . 2_545
C25 H10 3.3739 no . 2_545
C26 H19 3.5856 no . 3_665
C27 H15 3.1554 no . 2_555
C28 H30 3.5063 no . .
C28 H31 3.4166 no . .
C29 H5 3.5161 no . 3_665
C29 H14 3.5128 no . 4_554
C29 H25 3.4936 no . 3_655
C30 H6 3.0084 no . 3_655
C30 H14 2.9947 no . 4_554
C30 H15 3.2216 no . 4_554
C30 H18 3.4219 no . 3_665
C31 H6 3.0834 no . 3_655
C31 H15 3.4887 no . 4_554
C31 H18 3.4758 no . 3_665
C32 H6 3.0073 no . 3_655
C32 H15 3.5813 no . 4_554
C32 H19 3.5774 no . 3_665
C32 H30 3.2114 no . 3_665
C33 H6 2.7951 no . 3_655
C33 H15 3.4738 no . 4_554
C33 H18 3.5306 no . 3_655
C33 H30 3.0722 no . 3_665
C34 H29 3.3318 no . 3_665
C34 H30 2.9788 no . 3_665
C35 H19 3.4453 no . 3_655
C35 H30 3.0466 no . 3_665
C35 H31 3.5134 no . 3_655
C36 H19 3.5733 no . 3_655
C36 H27 3.4677 no . 1_655
C36 H30 3.1995 no . 3_665
C37 H19 3.4925 no . 3_665
C37 H30 3.2411 no . 3_665
C38 H1 3.5538 no . .
C38 H2 3.5141 no . 2_545
C38 H10 3.2517 no . .
C38 H11 3.5256 no . .
C38 H16 3.2870 no . 2_555
C38 H23 3.1643 no . 3_655
C39 H11 3.5633 no . .
C39 H16 3.1985 no . 2_555
C39 H23 3.3966 no . 3_655
C40 H16 3.3828 no . 2_555
C40 H24 3.1500 no . 1_465
C40 H26 2.9556 no . .
C41 H19 3.1225 no . .
C42 H19 3.1402 no . .
C42 H24 3.0625 no . 3_655
C42 H26 3.0979 no . 3_565
H1 N2 3.1829 no . 2_545
H1 N4 2.6556 no . .
H1 C3 3.3299 no . 2_545
H1 C4 3.1089 no . 2_545
H1 C14 3.5550 no . 2_545
H1 C38 3.5538 no . .
H1 H2 2.7057 no . 2_545
H2 F5 2.7758 no . 2_645
H2 N4 2.6648 no . 2_555
H2 C2 3.5099 no . 2_555
H2 C15 3.5534 no . 2_555
H2 C38 3.5141 no . 2_555
H2 H1 2.7057 no . 2_555
H3 F2 3.4517 no . 2_645
H3 F3 2.6470 no . 2_645
H3 F5 2.9569 no . 2_645
H3 C17 3.4237 no . 2_555
H3 C18 3.3781 no . 2_555
H3 C19 3.4851 no . 2_555
H4 F2 2.7302 no . .
H4 F3 3.3660 no . 1_545
H4 F6 2.7736 no . .
H4 H28 3.4079 no . 1_655
H5 F4 3.5414 no . 1_545
H5 F6 2.5844 no . .
H5 C29 3.5161 no . 3_665
H5 H19 3.5492 no . 3_665
H5 H20 2.9057 no . 3_665
H5 H27 3.2443 no . 1_655
H5 H28 3.3303 no . 1_655
H5 H31 3.3963 no . 3_665
H6 C30 3.0084 no . 3_655
H6 C31 3.0834 no . 3_655
H6 C32 3.0073 no . 3_655
H6 C33 2.7951 no . 3_655
H6 H15 3.2943 no . 2_555
H6 H21 2.6557 no . 3_655
H6 H22 2.5085 no . 3_655
H7 F2 2.6030 no . .
H7 F3 3.4026 no . 2_645
H7 C17 3.5216 no . 1_655
H7 C17 3.4353 no . 2_555
H7 C18 3.1630 no . 2_555
H7 H8 3.5903 no . 2_655
H7 H12 2.6275 no . 1_655
H7 H12 3.3765 no . 2_555
H7 H13 2.8890 no . 2_555
H8 F2 2.6593 no . 2_645
H8 F3 3.1820 no . 2_645
H8 C16 3.4627 no . 2_545
H8 C17 3.1745 no . 2_545
H8 H7 3.5903 no . 2_645
H8 H11 3.4196 no . 2_545
H8 H12 2.8291 no . 1_655
H8 H12 2.9098 no . 2_545
H9 F2 3.3162 no . .
H9 F3 2.6360 no . 1_545
H9 C17 3.3461 no . 1_655
H9 H11 3.5344 no . 1_655
H9 H12 2.6219 no . 1_655
H9 H12 3.3285 no . 2_545
H10 N2 3.5833 no . 2_555
H10 N4 3.0250 no . .
H10 C3 3.3309 no . 2_555
H10 C4 3.5642 no . 2_555
H10 C24 2.9436 no . 2_555
H10 C25 3.3739 no . 2_555
H10 C38 3.2517 no . .
H10 H17 2.5682 no . 2_555
H11 F2 2.8263 no . 1_455
H11 F5 2.8785 no . 1_455
H11 C38 3.5256 no . .
H11 C39 3.5633 no . .
H11 H8 3.4196 no . 2_555
H11 H9 3.5344 no . 1_455
H11 H17 3.3553 no . 2_555
H11 H28 2.7967 no . .
H12 F2 3.2477 no . 1_455
H12 F2 3.2427 no . 2_545
H12 F3 3.5526 no . 2_545
H12 C13 2.8547 no . 1_455
H12 C13 3.4645 no . 2_555
H12 H7 2.6275 no . 1_455
H12 H7 3.3765 no . 2_545
H12 H8 2.8291 no . 1_455
H12 H8 2.9098 no . 2_555
H12 H9 2.6219 no . 1_455
H12 H9 3.3285 no . 2_555
H13 F1 2.5169 no . 2_545
H13 F2 2.8397 no . 2_545
H13 N1 3.4983 no . 2_545
H13 H7 2.8890 no . 2_545
H14 F1 3.5382 no . 2_545
H14 C7 3.1394 no . 2_545
H14 C8 3.4764 no . 2_545
H14 C11 3.4409 no . 2_545
H14 C12 3.1063 no . 2_545
H14 C29 3.5128 no . 4_455
H14 C30 2.9947 no . 4_455
H14 H20 3.3011 no . 4_455
H14 H21 2.2940 no . 4_455
H15 C11 3.4222 no . 2_545
H15 C27 3.1554 no . 2_545
H15 C30 3.2216 no . 4_455
H15 C31 3.4887 no . 4_455
H15 C32 3.5813 no . 4_455
H15 C33 3.4738 no . 4_455
H15 H6 3.2943 no . 2_545
H15 H18 2.2877 no . 2_545
H15 H21 2.8749 no . 4_455
H15 H22 3.0587 no . 4_455
H16 C38 3.2870 no . 2_545
H16 C39 3.1985 no . 2_545
H16 C40 3.3828 no . 2_545
H16 H22 3.5337 no . 4_455
H16 H26 2.4935 no . 2_545
H16 H28 3.4985 no . 2_545
H16 H29 2.8718 no . 2_545
H16 H30 3.5032 no . 2_545
H17 F5 2.5141 no . 2_645
H17 N4 3.5112 no . 2_555
H17 C15 3.2641 no . 2_545
H17 H10 2.5682 no . 2_545
H17 H11 3.3553 no . 2_545
H18 C22 3.1688 no . 2_555
H18 C30 3.4219 no . 3_665
H18 C31 3.4758 no . 3_665
H18 C33 3.5306 no . 3_655
H18 H15 2.2877 no . 2_555
H19 N3 3.4806 no . 3_665
H19 C26 3.5856 no . 3_665
H19 C32 3.5774 no . 3_665
H19 C35 3.4453 no . 3_655
H19 C36 3.5733 no . 3_655
H19 C37 3.4925 no . 3_665
H19 C41 3.1225 no . .
H19 C42 3.1402 no . .
H19 H5 3.5492 no . 3_665
H19 H24 3.5977 no . 3_655
H19 H30 2.6017 no . .
H19 H31 2.6271 no . .
H20 F1 2.7196 no . 3_665
H20 F6 2.8358 no . 3_665
H20 C9 3.0836 no . 3_665
H20 C10 3.4668 no . 3_665
H20 H5 2.9057 no . 3_665
H20 H14 3.3011 no . 4_554
H20 H25 3.3892 no . 3_655
H20 H31 3.3851 no . .
H21 F1 3.3887 no . 3_665
H21 C10 3.4391 no . 3_655
H21 C11 2.9015 no . 3_655
H21 C12 3.4802 no . 3_655
H21 C21 2.7555 no . 4_554
H21 C22 3.0737 no . 4_554
H21 H6 2.6557 no . 3_655
H21 H14 2.2940 no . 4_554
H21 H15 2.8749 no . 4_554
H22 S1 3.2780 no . 3_655
H22 C11 3.3336 no . 3_655
H22 C21 3.5753 no . 4_554
H22 C22 3.0746 no . 4_554
H22 C23 3.3702 no . 4_554
H22 H6 2.5085 no . 3_655
H22 H15 3.0587 no . 4_554
H22 H16 3.5337 no . 4_554
H22 H30 3.5470 no . 3_665
H23 N4 3.4260 no . 3_655
H23 C38 3.1643 no . 3_655
H23 C39 3.3966 no . 3_655
H23 H26 3.2227 no . 3_655
H23 H27 3.2509 no . 3_655
H23 H29 3.1101 no . 3_665
H23 H30 3.4256 no . 3_665
H24 F4 3.4607 no . 1_545
H24 C40 3.1500 no . 1_645
H24 C42 3.0625 no . 3_655
H24 H19 3.5977 no . 3_655
H24 H24 3.4867 no . 3_755
H24 H27 3.3787 no . 1_655
H24 H29 3.1324 no . 1_645
H24 H30 3.5248 no . 3_665
H24 H31 2.9747 no . 3_655
H25 F1 3.5291 no . 1_545
H25 F4 2.4520 no . 1_545
H25 C29 3.4936 no . 3_655
H25 H20 3.3892 no . 3_655
H25 H27 2.9043 no . 1_655
H26 F6 3.3547 no . 1_455
H26 C23 3.3162 no . 2_555
H26 C40 2.9556 no . .
H26 C42 3.0979 no . 3_565
H26 H16 2.4935 no . 2_555
H26 H23 3.2227 no . 3_655
H26 H29 2.8963 no . .
H26 H31 3.1374 no . 3_565
H27 F4 2.4198 no . 1_445
H27 F6 3.5369 no . 1_455
H27 C36 3.4677 no . 1_455
H27 H5 3.2443 no . 1_455
H27 H23 3.2509 no . 3_655
H27 H24 3.3787 no . 1_455
H27 H25 2.9043 no . 1_455
H27 H31 3.5513 no . 3_565
H28 F4 3.2567 no . 1_445
H28 F5 3.1455 no . 1_455
H28 F6 2.6193 no . 1_455
H28 C16 3.5750 no . .
H28 H4 3.4079 no . 1_455
H28 H5 3.3303 no . 1_455
H28 H11 2.7967 no . .
H28 H16 3.4985 no . 2_555
H29 F4 3.5541 no . 1_455
H29 C34 3.3318 no . 3_665
H29 H16 2.8718 no . 2_555
H29 H23 3.1101 no . 3_665
H29 H24 3.1324 no . 1_465
H29 H26 2.8963 no . .
H30 C28 3.5063 no . .
H30 C32 3.2114 no . 3_665
H30 C33 3.0722 no . 3_665
H30 C34 2.9788 no . 3_665
H30 C35 3.0466 no . 3_665
H30 C36 3.1995 no . 3_665
H30 C37 3.2411 no . 3_665
H30 H16 3.5032 no . 2_555
H30 H19 2.6017 no . .
H30 H22 3.5470 no . 3_665
H30 H23 3.4256 no . 3_665
H30 H24 3.5248 no . 3_665
H31 F4 3.5380 no . 3_665
H31 F6 2.7489 no . 3_665
H31 C28 3.4166 no . .
H31 C35 3.5134 no . 3_655
H31 H5 3.3963 no . 3_665
H31 H19 2.6271 no . .
H31 H20 3.3851 no . .
H31 H24 2.9747 no . 3_655
H31 H26 3.1374 no . 3_565
H31 H27 3.5513 no . 3_565

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

#==============================================================================
# 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_1f_PTZ_PXZ2
_database_code_depnum_ccdc_archive 'CCDC 1572500'
_audit_update_record             
;
2017-09-02 deposited with the CCDC.
2017-12-05 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C41 H33 N3 O3 S'
_chemical_formula_moiety         'C41 H33 N3 O3 S'
_chemical_formula_weight         647.79
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_Int_Tables_number      62
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2+Z
3 +X,1/2-Y,+Z
4 1/2-X,-Y,1/2+Z
5 -X,-Y,-Z
6 1/2+X,1/2-Y,1/2-Z
7 -X,1/2+Y,-Z
8 1/2+X,+Y,1/2-Z
#------------------------------------------------------------------------------
_cell_length_a                   28.24(3)
_cell_length_b                   20.01(2)
_cell_length_c                   5.663(6)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     3201(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5564
_cell_measurement_theta_min      4.07
_cell_measurement_theta_max      27.48
_cell_measurement_temperature    200
#------------------------------------------------------------------------------
_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1328.00
_exptl_absorpt_coefficient_mu    0.147
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.838
_exptl_absorpt_correction_T_max  0.997

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

_diffrn_ambient_temperature      200
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            30996
_diffrn_reflns_av_R_equivalents  0.0837
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_full        27.51
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       7
_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             3762
_reflns_number_gt                2558
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0937
_refine_ls_wR_factor_ref         0.2277
_refine_ls_number_restraints     ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         3762
_refine_ls_number_parameters     253
_refine_ls_goodness_of_fit_ref   1.724
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[0.0010Fo² + 1.0000σ(Fo²)]/(4Fo²)'
_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         1.430
_refine_diff_density_min         -0.571
_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)
;
O O 0.0106 0.0060
;
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)
;

#==============================================================================
# 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 0.07602(4) 0.2500 0.5623(2) 0.0394(4) Uani 1.0 4 d . . .
O1 O 0.16222(8) -0.11066(11) 0.8725(5) 0.0548(8) Uani 1.0 8 d . . .
O2 O 0.1769(5) 0.2500 0.103(3) 0.276(8) Uani 1.0 4 d . . .
N1 N 0.00815(11) 0.2500 0.9615(7) 0.0326(10) Uani 1.0 4 d . . .
N2 N 0.11383(9) 0.01204(12) 0.8692(5) 0.0408(8) Uani 1.0 8 d . . .
C1 C 0.06840(10) 0.18398(14) 0.7626(6) 0.0326(8) Uani 1.0 8 d . . .
C2 C 0.09460(10) 0.12520(14) 0.7412(6) 0.0350(9) Uani 1.0 8 d . . .
C3 C 0.08606(11) 0.07191(15) 0.8892(6) 0.0367(9) Uani 1.0 8 d . . .
C4 C 0.05091(11) 0.07689(15) 1.0566(6) 0.0385(9) Uani 1.0 8 d . . .
C5 C 0.02562(11) 0.13510(14) 1.0880(6) 0.0357(9) Uani 1.0 8 d . . .
C6 C 0.03393(10) 0.18981(13) 0.9391(6) 0.0296(8) Uani 1.0 8 d . . .
C7 C -0.03163(15) 0.250000(10) 1.1202(9) 0.0398(13) Uani 1.0 4 d . . .
C8 C 0.17093(11) -0.06250(16) 1.0442(6) 0.0394(10) Uani 1.0 8 d . . .
C9 C 0.20411(11) -0.07820(19) 1.2120(7) 0.0475(11) Uani 1.0 8 d . . .
C10 C 0.21586(12) -0.0322(2) 1.3834(7) 0.0535(12) Uani 1.0 8 d . . .
C11 C 0.19433(11) 0.0298(2) 1.3823(7) 0.0517(11) Uani 1.0 8 d . . .
C12 C 0.16052(11) 0.04512(17) 1.2142(6) 0.0452(10) Uani 1.0 8 d . . .
C13 C 0.14815(10) -0.00149(15) 1.0435(6) 0.0353(9) Uani 1.0 8 d . . .
C14 C 0.09950(11) -0.04004(14) 0.7205(6) 0.0344(9) Uani 1.0 8 d . . .
C15 C 0.06142(11) -0.03443(15) 0.5680(6) 0.0384(9) Uani 1.0 8 d . . .
C16 C 0.04975(11) -0.08558(15) 0.4150(6) 0.0408(10) Uani 1.0 8 d . . .
C17 C 0.07572(12) -0.14375(15) 0.4151(7) 0.0447(10) Uani 1.0 8 d . . .
C18 C 0.11308(12) -0.15101(15) 0.5683(7) 0.0444(10) Uani 1.0 8 d . . .
C19 C 0.12436(11) -0.09986(15) 0.7228(6) 0.0375(9) Uani 1.0 8 d . . .
C20 C 0.2004(6) 0.2855(6) 0.281(3) 0.118(5) Uani 0.5000 8 d . . .
C21 C 0.2495(6) 0.2776(13) 0.198(4) 0.232(13) Uani 0.5000 8 d . . .
C22 C 0.2527(5) 0.2500 -0.049(4) 0.177(6) Uani 1.0 4 d . . .
C23 C 0.2077(5) 0.2110(9) -0.050(4) 0.177(8) Uani 0.5000 8 d . . .
H1 H 0.1176 0.1213 0.6243 0.0419 Uiso 1.0 8 calc R . .
H2 H 0.0441 0.0398 1.1498 0.0464 Uiso 1.0 8 calc R . .
H3 H 0.0031 0.1379 1.2073 0.0430 Uiso 1.0 8 calc R . .
H4 H -0.0207 0.2500 1.2807 0.0477 Uiso 1.0 4 calc R . .
H5 H -0.0505 0.2108 1.0927 0.0477 Uiso 0.5000 8 calc R . .
H6 H -0.0505 0.2892 1.0927 0.0477 Uiso 0.5000 8 calc R . .
H7 H 0.2187 -0.1198 1.2091 0.0570 Uiso 1.0 8 calc R . .
H8 H 0.2381 -0.0427 1.4988 0.0640 Uiso 1.0 8 calc R . .
H9 H 0.2027 0.0615 1.4950 0.0620 Uiso 1.0 8 calc R . .
H10 H 0.1457 0.0866 1.2154 0.0542 Uiso 1.0 8 calc R . .
H11 H 0.0436 0.0046 0.5679 0.0459 Uiso 1.0 8 calc R . .
H12 H 0.0241 -0.0809 0.3135 0.0489 Uiso 1.0 8 calc R . .
H13 H 0.0683 -0.1779 0.3103 0.0538 Uiso 1.0 8 calc R . .
H14 H 0.1308 -0.1902 0.5700 0.0531 Uiso 1.0 8 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_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 1.755(4) yes . .
S1 C1 1.755(4) yes . 3_555
O1 C8 1.391(5) yes . .
O1 C19 1.382(5) yes . .
O2 C20 1.401(19) yes . .
O2 C20 1.401(19) yes . 3_555
O2 C23 1.45(3) yes . .
O2 C23 1.45(3) yes . 3_555
N1 C6 1.413(4) yes . .
N1 C6 1.413(4) yes . 3_555
N1 C7 1.439(6) yes . .
N2 C3 1.437(4) yes . .
N2 C13 1.410(4) yes . .
N2 C14 1.400(4) yes . .
C1 C2 1.395(5) yes . .
C1 C6 1.400(5) yes . .
C2 C3 1.378(5) yes . .
C3 C4 1.376(5) yes . .
C4 C5 1.378(5) yes . .
C5 C6 1.402(5) yes . .
C8 C9 1.371(5) yes . .
C8 C13 1.380(5) yes . .
C9 C10 1.379(6) yes . .
C10 C11 1.382(6) yes . .
C11 C12 1.383(5) yes . .
C12 C13 1.388(5) yes . .
C14 C15 1.384(5) yes . .
C14 C19 1.388(5) yes . .
C15 C16 1.381(5) yes . .
C16 C17 1.376(5) yes . .
C17 C18 1.374(5) yes . .
C18 C19 1.384(5) yes . .
C20 C20 1.423(18) yes . 3_555
C20 C21 1.47(3) yes . .
C20 C21 1.93(3) yes . 3_555
C20 C23 1.89(3) yes . 3_555
C21 C21 1.10(4) yes . 3_555
C21 C22 1.51(3) yes . .
C21 C23 1.85(3) yes . 3_555
C22 C23 1.492(19) yes . .
C22 C23 1.492(19) yes . 3_555
C23 C23 1.56(3) yes . 3_555
C2 H1 0.930 no . .
C4 H2 0.930 no . .
C5 H3 0.930 no . .
C7 H4 0.960 no . .
C7 H5 0.960 no . .
C7 H5 0.960 no . 3_555
C7 H6 0.960 no . .
C7 H6 0.960 no . 3_555
C9 H7 0.930 no . .
C10 H8 0.930 no . .
C11 H9 0.930 no . .
C12 H10 0.930 no . .
C15 H11 0.930 no . .
C16 H12 0.930 no . .
C17 H13 0.930 no . .
C18 H14 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
C1 S1 C1 97.69(17) yes . . 3_555
C8 O1 C19 117.2(3) yes . . .
C20 O2 C20 61.0(10) yes . . 3_555
C20 O2 C23 114.8(13) yes . . .
C20 O2 C23 82.7(11) yes . . 3_555
C20 O2 C23 82.7(11) yes 3_555 . .
C20 O2 C23 114.8(13) yes 3_555 . 3_555
C23 O2 C23 64.9(12) yes . . 3_555
C6 N1 C6 116.9(3) yes . . 3_555
C6 N1 C7 117.28(19) yes . . .
C6 N1 C7 117.28(19) yes 3_555 . .
C3 N2 C13 118.7(3) yes . . .
C3 N2 C14 120.7(3) yes . . .
C13 N2 C14 118.5(3) yes . . .
S1 C1 C2 120.9(3) yes . . .
S1 C1 C6 118.9(3) yes . . .
C2 C1 C6 120.1(3) yes . . .
C1 C2 C3 120.5(3) yes . . .
N2 C3 C2 120.2(3) yes . . .
N2 C3 C4 120.6(3) yes . . .
C2 C3 C4 119.3(3) yes . . .
C3 C4 C5 121.6(3) yes . . .
C4 C5 C6 119.7(3) yes . . .
N1 C6 C1 119.6(3) yes . . .
N1 C6 C5 121.7(3) yes . . .
C1 C6 C5 118.7(3) yes . . .
O1 C8 C9 116.5(3) yes . . .
O1 C8 C13 121.9(3) yes . . .
C9 C8 C13 121.5(4) yes . . .
C8 C9 C10 119.9(4) yes . . .
C9 C10 C11 119.4(4) yes . . .
C10 C11 C12 120.4(4) yes . . .
C11 C12 C13 120.3(4) yes . . .
N2 C13 C8 119.5(3) yes . . .
N2 C13 C12 122.1(3) yes . . .
C8 C13 C12 118.4(3) yes . . .
N2 C14 C15 122.7(3) yes . . .
N2 C14 C19 119.4(3) yes . . .
C15 C14 C19 118.0(3) yes . . .
C14 C15 C16 121.1(3) yes . . .
C15 C16 C17 120.0(3) yes . . .
C16 C17 C18 119.9(3) yes . . .
C17 C18 C19 119.9(3) yes . . .
O1 C19 C14 122.2(3) yes . . .
O1 C19 C18 116.8(3) yes . . .
C14 C19 C18 121.0(3) yes . . .
O2 C20 C20 59.5(8) yes . . 3_555
O2 C20 C21 99.3(13) yes . . .
O2 C20 C21 80.4(10) yes . . 3_555
O2 C20 C23 49.8(9) yes . . 3_555
C20 C20 C21 83.8(14) yes 3_555 . .
C20 C20 C21 49.2(10) yes 3_555 . 3_555
C20 C20 C23 92.1(10) yes 3_555 . 3_555
C21 C20 C21 34.6(12) yes . . 3_555
C21 C20 C23 65.5(10) yes . . 3_555
C21 C20 C23 72.9(9) yes 3_555 . 3_555
C20 C21 C20 47.0(9) yes . . 3_555
C20 C21 C21 96.2(17) yes . . 3_555
C20 C21 C22 113.0(14) yes . . .
C20 C21 C23 68.1(10) yes . . 3_555
C20 C21 C21 49.2(13) yes 3_555 . 3_555
C20 C21 C22 91.6(12) yes 3_555 . .
C20 C21 C23 78.9(10) yes 3_555 . 3_555
C21 C21 C22 68.5(16) yes 3_555 . .
C21 C21 C23 97.1(17) yes 3_555 . 3_555
C22 C21 C23 51.5(9) yes . . 3_555
C21 C22 C21 42.9(14) yes . . 3_555
C21 C22 C23 98.3(14) yes . . .
C21 C22 C23 76.2(13) yes . . 3_555
C21 C22 C23 76.2(13) yes 3_555 . .
C21 C22 C23 98.3(14) yes 3_555 . 3_555
C23 C22 C23 63.1(10) yes . . 3_555
O2 C23 C20 47.4(10) yes . . 3_555
O2 C23 C21 82.1(13) yes . . 3_555
O2 C23 C22 103.1(13) yes . . .
O2 C23 C23 57.5(10) yes . . 3_555
C20 C23 C21 46.4(9) yes 3_555 . 3_555
C20 C23 C22 94.0(13) yes 3_555 . .
C20 C23 C23 87.9(13) yes 3_555 . 3_555
C21 C23 C22 52.3(11) yes 3_555 . .
C21 C23 C23 82.9(13) yes 3_555 . 3_555
C22 C23 C23 58.5(9) yes . . 3_555
C1 C2 H1 120.183 no . . .
C3 C2 H1 119.322 no . . .
C3 C4 H2 118.789 no . . .
C5 C4 H2 119.616 no . . .
C4 C5 H3 119.905 no . . .
C6 C5 H3 120.354 no . . .
N1 C7 H4 109.811 no . . .
N1 C7 H5 109.346 no . . .
N1 C7 H5 109.346 no . . 3_555
N1 C7 H6 109.346 no . . .
N1 C7 H6 109.346 no . . 3_555
H4 C7 H5 109.440 no . . .
H4 C7 H5 109.440 no . . 3_555
H4 C7 H6 109.440 no . . .
H4 C7 H6 109.440 no . . 3_555
H5 C7 H5 109.444 no . . 3_555
H5 C7 H6 109.444 no . . .
H5 C7 H6 0.000 no . . 3_555
H5 C7 H6 0.000 no 3_555 . .
H5 C7 H6 109.444 no 3_555 . 3_555
H6 C7 H6 109.444 no . . 3_555
C8 C9 H7 119.789 no . . .
C10 C9 H7 120.261 no . . .
C9 C10 H8 120.387 no . . .
C11 C10 H8 120.205 no . . .
C10 C11 H9 119.838 no . . .
C12 C11 H9 119.784 no . . .
C11 C12 H10 120.199 no . . .
C13 C12 H10 119.495 no . . .
C14 C15 H11 119.347 no . . .
C16 C15 H11 119.539 no . . .
C15 C16 H12 119.929 no . . .
C17 C16 H12 120.074 no . . .
C16 C17 H13 120.117 no . . .
C18 C17 H13 119.935 no . . .
C17 C18 H14 120.576 no . . .
C19 C18 H14 119.566 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 C1 C2 143.9(2) no . . 3_555 3_555
C1 S1 C1 C6 -39.0(3) no . . 3_555 3_555
C1 S1 C1 C2 -143.9(2) no 3_555 . . .
C1 S1 C1 C6 39.0(3) no 3_555 . . .
C8 O1 C19 C14 8.2(5) no . . . .
C8 O1 C19 C18 -173.8(3) no . . . .
C19 O1 C8 C9 171.0(3) no . . . .
C19 O1 C8 C13 -10.3(4) no . . . .
C20 O2 C20 C20 0.0(7) no . . 3_555 .
C20 O2 C20 C21 -77.1(10) no . . 3_555 3_555
C20 O2 C20 C21 -48.0(8) no . . 3_555 .
C20 O2 C20 C23 -123.6(10) no . . 3_555 .
C20 O2 C20 C20 0.0(7) no 3_555 . . 3_555
C20 O2 C20 C21 77.1(10) no 3_555 . . .
C20 O2 C20 C21 48.0(8) no 3_555 . . 3_555
C20 O2 C20 C23 123.6(10) no 3_555 . . 3_555
C20 O2 C23 C20 53.4(10) no . . . 3_555
C20 O2 C23 C21 18.3(12) no . . . 3_555
C20 O2 C23 C22 -30.0(16) no . . . .
C20 O2 C23 C23 -68.3(10) no . . . 3_555
C23 O2 C20 C20 -65.5(11) no . . . 3_555
C23 O2 C20 C21 11.5(14) no . . . .
C23 O2 C20 C21 -17.6(11) no . . . 3_555
C23 O2 C20 C23 58.0(11) no . . . 3_555
C20 O2 C23 C20 -0.0(6) no . . 3_555 .
C20 O2 C23 C21 35.1(8) no . . 3_555 .
C20 O2 C23 C22 83.3(12) no . . 3_555 .
C20 O2 C23 C23 121.7(10) no . . 3_555 .
C23 O2 C20 C20 -123.6(10) no 3_555 . . 3_555
C23 O2 C20 C21 -46.5(9) no 3_555 . . .
C23 O2 C20 C21 -75.6(8) no 3_555 . . 3_555
C23 O2 C20 C23 0.0(7) no 3_555 . . 3_555
C20 O2 C23 C20 0.0(6) no 3_555 . . 3_555
C20 O2 C23 C21 -35.1(8) no 3_555 . . 3_555
C20 O2 C23 C22 -83.3(12) no 3_555 . . .
C20 O2 C23 C23 -121.7(10) no 3_555 . . 3_555
C23 O2 C20 C20 123.6(10) no . . 3_555 .
C23 O2 C20 C21 46.5(9) no . . 3_555 3_555
C23 O2 C20 C21 75.6(8) no . . 3_555 .
C23 O2 C20 C23 -0.0(7) no . . 3_555 .
C20 O2 C23 C20 -53.4(10) no 3_555 . 3_555 .
C20 O2 C23 C21 -18.3(12) no 3_555 . 3_555 .
C20 O2 C23 C22 30.0(16) no 3_555 . 3_555 .
C20 O2 C23 C23 68.3(10) no 3_555 . 3_555 .
C23 O2 C20 C20 65.5(11) no 3_555 . 3_555 .
C23 O2 C20 C21 -11.5(14) no 3_555 . 3_555 3_555
C23 O2 C20 C21 17.6(11) no 3_555 . 3_555 .
C23 O2 C20 C23 -58.0(11) no 3_555 . 3_555 .
C23 O2 C23 C20 -121.7(11) no . . 3_555 .
C23 O2 C23 C21 -86.6(10) no . . 3_555 .
C23 O2 C23 C22 -38.4(12) no . . 3_555 .
C23 O2 C23 C23 0.0(8) no . . 3_555 .
C23 O2 C23 C20 121.7(11) no 3_555 . . 3_555
C23 O2 C23 C21 86.6(10) no 3_555 . . 3_555
C23 O2 C23 C22 38.4(12) no 3_555 . . .
C23 O2 C23 C23 0.0(8) no 3_555 . . 3_555
C6 N1 C6 C1 42.2(4) no . . 3_555 3_555
C6 N1 C6 C5 -138.5(3) no . . 3_555 3_555
C6 N1 C6 C1 -42.2(4) no 3_555 . . .
C6 N1 C6 C5 138.5(3) no 3_555 . . .
C7 N1 C6 C1 170.6(3) no . . . .
C7 N1 C6 C5 -8.7(5) no . . . .
C7 N1 C6 C1 -170.6(3) no . . 3_555 3_555
C7 N1 C6 C5 8.7(5) no . . 3_555 3_555
C3 N2 C13 C8 171.9(3) no . . . .
C3 N2 C13 C12 -9.1(4) no . . . .
C13 N2 C3 C2 106.3(4) no . . . .
C13 N2 C3 C4 -73.3(4) no . . . .
C3 N2 C14 C15 7.0(5) no . . . .
C3 N2 C14 C19 -173.5(3) no . . . .
C14 N2 C3 C2 -90.4(4) no . . . .
C14 N2 C3 C4 90.0(4) no . . . .
C13 N2 C14 C15 170.4(3) no . . . .
C13 N2 C14 C19 -10.1(4) no . . . .
C14 N2 C13 C8 8.1(4) no . . . .
C14 N2 C13 C12 -172.8(3) no . . . .
S1 C1 C2 C3 -175.47(19) no . . . .
S1 C1 C6 N1 -3.9(4) no . . . .
S1 C1 C6 C5 175.46(18) no . . . .
C2 C1 C6 N1 179.0(3) no . . . .
C2 C1 C6 C5 -1.7(4) no . . . .
C6 C1 C2 C3 1.6(5) no . . . .
C1 C2 C3 N2 -178.7(3) no . . . .
C1 C2 C3 C4 0.9(5) no . . . .
N2 C3 C4 C5 176.3(3) no . . . .
C2 C3 C4 C5 -3.3(5) no . . . .
C3 C4 C5 C6 3.3(5) no . . . .
C4 C5 C6 N1 178.6(3) no . . . .
C4 C5 C6 C1 -0.7(5) no . . . .
O1 C8 C9 C10 177.8(3) no . . . .
O1 C8 C13 N2 2.2(5) no . . . .
O1 C8 C13 C12 -176.9(3) no . . . .
C9 C8 C13 N2 -179.2(3) no . . . .
C9 C8 C13 C12 1.8(5) no . . . .
C13 C8 C9 C10 -0.9(5) no . . . .
C8 C9 C10 C11 -0.7(5) no . . . .
C9 C10 C11 C12 1.4(5) no . . . .
C10 C11 C12 C13 -0.5(5) no . . . .
C11 C12 C13 N2 179.9(3) no . . . .
C11 C12 C13 C8 -1.1(5) no . . . .
N2 C14 C15 C16 176.7(3) no . . . .
N2 C14 C19 O1 1.9(5) no . . . .
N2 C14 C19 C18 -176.0(3) no . . . .
C15 C14 C19 O1 -178.6(3) no . . . .
C15 C14 C19 C18 3.5(5) no . . . .
C19 C14 C15 C16 -2.9(5) no . . . .
C14 C15 C16 C17 1.0(5) no . . . .
C15 C16 C17 C18 0.4(5) no . . . .
C16 C17 C18 C19 0.3(5) no . . . .
C17 C18 C19 O1 179.7(3) no . . . .
C17 C18 C19 C14 -2.2(5) no . . . .
O2 C20 C20 O2 0.0(7) no . . 3_555 .
O2 C20 C20 C21 104.7(10) no . . 3_555 3_555
O2 C20 C20 C21 104.7(10) no . . 3_555 .
O2 C20 C20 C23 39.6(8) no . . 3_555 .
O2 C20 C21 C20 -57.6(7) no . . . 3_555
O2 C20 C21 C21 -57.6(14) no . . . 3_555
O2 C20 C21 C22 11.7(18) no . . . .
O2 C20 C21 C23 37.5(9) no . . . 3_555
O2 C20 C21 C20 -57.7(8) no . . 3_555 3_555
O2 C20 C21 C21 122.3(12) no . . 3_555 .
O2 C20 C21 C22 62.8(10) no . . 3_555 .
O2 C20 C21 C23 12.7(8) no . . 3_555 .
O2 C20 C23 O2 0.0(5) no . . 3_555 .
O2 C20 C23 C21 -128.1(10) no . . 3_555 .
O2 C20 C23 C22 -104.1(11) no . . 3_555 .
O2 C20 C23 C23 -45.9(8) no . . 3_555 .
C20 C20 C21 C20 0.0(6) no 3_555 . . 3_555
C20 C20 C21 C21 0.0(13) no 3_555 . . 3_555
C20 C20 C21 C22 69.3(16) no 3_555 . . .
C20 C20 C21 C23 95.2(9) no 3_555 . . 3_555
C21 C20 C20 O2 -104.7(10) no . . 3_555 .
C21 C20 C20 C21 0.0(9) no . . 3_555 3_555
C21 C20 C20 C21 0.0(8) no . . 3_555 .
C21 C20 C20 C23 -65.1(10) no . . 3_555 .
C20 C20 C21 C20 0.0(7) no 3_555 . 3_555 3_555
C20 C20 C21 C21 180(803308) no 3_555 . 3_555 .
C20 C20 C21 C22 120.5(14) no 3_555 . 3_555 .
C20 C20 C21 C23 70.4(10) no 3_555 . 3_555 .
C21 C20 C20 O2 -104.7(10) no 3_555 . 3_555 .
C21 C20 C20 C21 0.0(8) no 3_555 . 3_555 3_555
C21 C20 C20 C21 0.0(9) no 3_555 . 3_555 .
C21 C20 C20 C23 -65.1(9) no 3_555 . 3_555 .
C20 C20 C23 O2 45.9(9) no 3_555 . 3_555 .
C20 C20 C23 C21 -82.2(10) no 3_555 . 3_555 .
C20 C20 C23 C22 -58.2(12) no 3_555 . 3_555 .
C20 C20 C23 C23 -0.0(11) no 3_555 . 3_555 .
C23 C20 C20 O2 -39.6(7) no 3_555 . 3_555 .
C23 C20 C20 C21 65.1(8) no 3_555 . 3_555 3_555
C23 C20 C20 C21 65.1(7) no 3_555 . 3_555 .
C23 C20 C20 C23 0.0(9) no 3_555 . 3_555 .
C21 C20 C21 C20 -180(1239393) no . . 3_555 3_555
C21 C20 C21 C21 0.0(13) no . . 3_555 .
C21 C20 C21 C22 -59.5(16) no . . 3_555 .
C21 C20 C21 C23 -109.6(18) no . . 3_555 .
C21 C20 C21 C20 0.0(15) no 3_555 . . 3_555
C21 C20 C21 C21 0.0(10) no 3_555 . . 3_555
C21 C20 C21 C22 69.3(18) no 3_555 . . .
C21 C20 C21 C23 95.2(16) no 3_555 . . 3_555
C21 C20 C23 O2 128.1(14) no . . 3_555 .
C21 C20 C23 C21 0.0(11) no . . 3_555 .
C21 C20 C23 C22 24.0(12) no . . 3_555 .
C21 C20 C23 C23 82.2(13) no . . 3_555 .
C23 C20 C21 C20 -95.2(9) no 3_555 . . 3_555
C23 C20 C21 C21 -95.2(13) no 3_555 . . 3_555
C23 C20 C21 C22 -25.9(12) no 3_555 . . .
C23 C20 C21 C23 0.0(6) no 3_555 . . 3_555
C21 C20 C23 O2 91.9(9) no 3_555 . 3_555 .
C21 C20 C23 C21 -36.3(7) no 3_555 . 3_555 .
C21 C20 C23 C22 -12.2(9) no 3_555 . 3_555 .
C21 C20 C23 C23 45.9(9) no 3_555 . 3_555 .
C23 C20 C21 C20 -108.5(10) no 3_555 . 3_555 3_555
C23 C20 C21 C21 71.5(10) no 3_555 . 3_555 .
C23 C20 C21 C22 12.1(9) no 3_555 . 3_555 .
C23 C20 C21 C23 -38.1(7) no 3_555 . 3_555 .
C20 C21 C21 C20 0.0(15) no . . 3_555 3_555
C20 C21 C21 C20 0.0(5) no . . 3_555 .
C20 C21 C21 C22 112.3(12) no . . 3_555 .
C20 C21 C21 C23 68.6(13) no . . 3_555 .
C20 C21 C22 C21 -87.7(17) no . . . 3_555
C20 C21 C22 C23 -28.4(17) no . . . .
C20 C21 C22 C23 31.1(14) no . . . 3_555
C20 C21 C23 O2 -35.8(10) no . . 3_555 .
C20 C21 C23 C20 0.0(6) no . . 3_555 .
C20 C21 C23 C22 -149.1(15) no . . 3_555 .
C20 C21 C23 C23 -93.9(11) no . . 3_555 .
C20 C21 C21 C20 0.0(5) no 3_555 . 3_555 3_555
C20 C21 C21 C20 0.0(15) no 3_555 . 3_555 .
C20 C21 C21 C22 112.3(12) no 3_555 . 3_555 .
C20 C21 C21 C23 68.6(10) no 3_555 . 3_555 .
C20 C21 C22 C21 -44.5(8) no 3_555 . . 3_555
C20 C21 C22 C23 14.8(10) no 3_555 . . .
C20 C21 C22 C23 74.3(8) no 3_555 . . 3_555
C20 C21 C23 O2 12.1(8) no 3_555 . 3_555 .
C20 C21 C23 C20 47.9(7) no 3_555 . 3_555 .
C20 C21 C23 C22 -101.2(11) no 3_555 . 3_555 .
C20 C21 C23 C23 -45.9(8) no 3_555 . 3_555 .
C21 C21 C22 C21 0.0(9) no 3_555 . . 3_555
C21 C21 C22 C23 59.3(12) no 3_555 . . .
C21 C21 C22 C23 118.8(13) no 3_555 . . 3_555
C22 C21 C21 C20 -112.3(12) no . . 3_555 3_555
C22 C21 C21 C20 -112.3(12) no . . 3_555 .
C22 C21 C21 C22 0.0(5) no . . 3_555 .
C22 C21 C21 C23 -43.7(9) no . . 3_555 .
C21 C21 C23 O2 58.1(15) no 3_555 . 3_555 .
C21 C21 C23 C20 93.9(16) no 3_555 . 3_555 .
C21 C21 C23 C22 -55.3(14) no 3_555 . 3_555 .
C21 C21 C23 C23 0.0(15) no 3_555 . 3_555 .
C23 C21 C21 C20 -68.6(13) no 3_555 . 3_555 3_555
C23 C21 C21 C20 -68.6(10) no 3_555 . 3_555 .
C23 C21 C21 C22 43.7(9) no 3_555 . 3_555 .
C23 C21 C21 C23 0.0(12) no 3_555 . 3_555 .
C22 C21 C23 O2 113.3(12) no . . 3_555 .
C22 C21 C23 C20 149.1(15) no . . 3_555 .
C22 C21 C23 C22 0.0(4) no . . 3_555 .
C22 C21 C23 C23 55.3(8) no . . 3_555 .
C23 C21 C22 C21 -118.8(11) no 3_555 . . 3_555
C23 C21 C22 C23 -59.5(9) no 3_555 . . .
C23 C21 C22 C23 0.0(7) no 3_555 . . 3_555
C21 C22 C23 O2 31.9(15) no . . . .
C21 C22 C23 C20 -15.2(12) no . . . 3_555
C21 C22 C23 C21 -37.1(10) no . . . 3_555
C21 C22 C23 C23 69.9(11) no . . . 3_555
C21 C22 C23 O2 -69.0(13) no . . 3_555 .
C21 C22 C23 C20 -21.9(10) no . . 3_555 .
C21 C22 C23 C21 0.0(9) no . . 3_555 .
C21 C22 C23 C23 -106.9(12) no . . 3_555 .
C21 C22 C23 O2 69.0(13) no 3_555 . . .
C21 C22 C23 C20 21.9(10) no 3_555 . . 3_555
C21 C22 C23 C21 0.0(9) no 3_555 . . 3_555
C21 C22 C23 C23 106.9(12) no 3_555 . . 3_555
C21 C22 C23 O2 -31.9(15) no 3_555 . 3_555 .
C21 C22 C23 C20 15.2(12) no 3_555 . 3_555 .
C21 C22 C23 C21 37.1(10) no 3_555 . 3_555 .
C21 C22 C23 C23 -69.9(11) no 3_555 . 3_555 .
C23 C22 C23 O2 37.9(13) no . . 3_555 .
C23 C22 C23 C20 85.1(12) no . . 3_555 .
C23 C22 C23 C21 106.9(12) no . . 3_555 .
C23 C22 C23 C23 0.0(9) no . . 3_555 .
C23 C22 C23 O2 -37.9(13) no 3_555 . . .
C23 C22 C23 C20 -85.1(12) no 3_555 . . 3_555
C23 C22 C23 C21 -106.9(12) no 3_555 . . 3_555
C23 C22 C23 C23 0.0(9) no 3_555 . . 3_555
O2 C23 C23 O2 0.0(7) no . . 3_555 .
O2 C23 C23 C20 38.8(9) no . . 3_555 .
O2 C23 C23 C21 85.1(11) no . . 3_555 .
O2 C23 C23 C22 134.8(14) no . . 3_555 .
C20 C23 C23 O2 -38.8(8) no 3_555 . 3_555 .
C20 C23 C23 C20 0.0(8) no 3_555 . 3_555 .
C20 C23 C23 C21 46.3(8) no 3_555 . 3_555 .
C20 C23 C23 C22 96.0(10) no 3_555 . 3_555 .
C21 C23 C23 O2 -85.1(10) no 3_555 . 3_555 .
C21 C23 C23 C20 -46.3(8) no 3_555 . 3_555 .
C21 C23 C23 C21 0.0(8) no 3_555 . 3_555 .
C21 C23 C23 C22 49.7(8) no 3_555 . 3_555 .
C22 C23 C23 O2 -134.8(15) no . . 3_555 .
C22 C23 C23 C20 -96.0(12) no . . 3_555 .
C22 C23 C23 C21 -49.7(10) no . . 3_555 .
C22 C23 C23 C22 0.0(9) no . . 3_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 2.964(5) no . .
S1 C2 2.746(4) no . 3_555
S1 C6 2.724(4) no . 3_555
O1 N2 2.810(4) no . .
N1 C1 2.431(5) no . 3_555
N1 C5 2.459(4) no . 3_555
C1 C4 2.758(5) no . .
C1 C6 2.886(5) no . 3_555
C2 C5 2.773(5) no . .
C2 C13 3.413(5) no . .
C2 C14 3.312(6) no . .
C2 C15 3.471(6) no . .
C3 C6 2.796(5) no . .
C3 C12 2.846(5) no . .
C3 C15 2.885(5) no . .
C4 C12 3.284(6) no . .
C4 C13 3.164(5) no . .
C4 C14 3.314(5) no . .
C4 C15 3.565(5) no . .
C5 C7 2.817(5) no . .
C8 C11 2.742(6) no . .
C8 C14 2.763(5) no . .
C9 C12 2.758(6) no . .
C9 C19 3.597(6) no . .
C10 C13 2.782(5) no . .
C13 C19 2.762(5) no . .
C14 C17 2.784(5) no . .
C15 C18 2.752(5) no . .
C16 C19 2.749(5) no . .
O1 C10 3.526(6) no . 1_554
O1 C21 3.49(2) no . 2_545
N2 C11 3.591(6) no . 1_554
C7 C18 3.511(6) no . 5_557
C7 C18 3.511(6) no . 7_557
C9 C11 3.557(6) no . 4_554
C9 C18 3.578(6) no . 1_556
C10 O1 3.526(6) no . 1_556
C10 C19 3.494(6) no . 1_556
C11 N2 3.591(6) no . 1_556
C11 C9 3.557(6) no . 4_555
C11 C14 3.577(6) no . 1_556
C12 C20 3.591(14) no . 3_556
C14 C11 3.577(6) no . 1_554
C18 C7 3.511(6) no . 5_557
C18 C9 3.578(6) no . 1_554
C19 C10 3.494(6) no . 1_554
C20 C12 3.591(14) no . 3_554
C21 O1 3.49(2) no . 2_554
S1 H1 2.8525 no . .
S1 H1 2.8525 no . 3_555
O1 H7 2.4931 no . .
O1 H14 2.5013 no . .
N1 H3 2.6449 no . .
N1 H3 2.6449 no . 3_555
N2 H1 2.5913 no . .
N2 H2 2.5901 no . .
N2 H10 2.6235 no . .
N2 H11 2.6216 no . .
C1 H3 3.2553 no . .
C2 H2 3.2097 no . .
C2 H10 3.1450 no . .
C2 H11 2.9778 no . .
C3 H3 3.2372 no . .
C3 H10 2.5176 no . .
C3 H11 2.5624 no . .
C4 H1 3.2132 no . .
C4 H10 2.8312 no . .
C4 H11 3.1297 no . .
C5 H4 2.8612 no . .
C5 H5 2.6299 no . .
C5 H6 2.6299 no . 3_555
C6 H1 3.2615 no . .
C6 H2 3.2427 no . .
C6 H4 2.7511 no . .
C6 H5 2.5720 no . .
C6 H5 3.2236 no . 3_555
C6 H6 3.2236 no . .
C6 H6 2.5720 no . 3_555
C7 H3 2.4985 no . .
C7 H3 2.4985 no . 3_555
C8 H8 3.2219 no . .
C8 H10 3.2180 no . .
C9 H9 3.2232 no . .
C10 H10 3.2375 no . .
C11 H7 3.2262 no . .
C12 H2 3.3087 no . .
C12 H8 3.2375 no . .
C13 H1 3.5240 no . .
C13 H2 3.1106 no . .
C13 H7 3.2347 no . .
C13 H9 3.2403 no . .
C14 H1 3.3138 no . .
C14 H2 3.3034 no . .
C14 H12 3.2428 no . .
C14 H14 3.2462 no . .
C15 H1 3.5111 no . .
C15 H13 3.2275 no . .
C16 H14 3.2235 no . .
C17 H11 3.2232 no . .
C18 H12 3.2200 no . .
C19 H11 3.2168 no . .
C19 H13 3.2262 no . .
H1 H10 3.5098 no . .
H1 H11 3.1501 no . .
H2 H3 2.3018 no . .
H2 H10 3.0402 no . .
H2 H11 3.3701 no . .
H3 H4 2.3789 no . .
H3 H5 2.2008 no . .
H3 H5 3.4467 no . 3_555
H3 H6 3.4467 no . .
H3 H6 2.2008 no . 3_555
H7 H8 2.3180 no . .
H8 H9 2.3124 no . .
H9 H10 2.3126 no . .
H11 H12 2.3032 no . .
H12 H13 2.3088 no . .
H13 H14 2.3108 no . .
S1 H4 3.1618 no . 1_554
O1 H8 3.3044 no . 1_554
O2 H10 3.4459 no . 1_554
O2 H10 3.4459 no . 3_554
N1 H13 3.0179 no . 5_556
N1 H13 3.0179 no . 7_556
N2 H9 3.4304 no . 1_554
C1 H12 3.3563 no . 5_556
C2 H9 3.5897 no . 1_554
C2 H10 3.3978 no . 1_554
C2 H12 3.4810 no . 5_556
C3 H12 3.3205 no . 5_556
C4 H11 3.2435 no . 1_556
C4 H12 3.5586 no . 1_556
C4 H12 2.9808 no . 5_556
C5 H12 2.8839 no . 5_556
C5 H13 3.5851 no . 5_556
C6 H12 3.0795 no . 5_556
C6 H13 3.2221 no . 5_556
C7 H13 3.0157 no . 5_556
C7 H13 3.0157 no . 7_556
C7 H14 3.5141 no . 5_557
C7 H14 3.5141 no . 7_557
C8 H8 3.3319 no . 4_554
C8 H9 3.5804 no . 4_554
C9 H8 3.1585 no . 4_554
C9 H9 2.9242 no . 4_554
C10 H8 2.9461 no . 4_554
C10 H9 3.2365 no . 4_554
C11 H1 3.1510 no . 1_556
C11 H7 3.5632 no . 4_555
C11 H8 2.9031 no . 4_554
C12 H1 3.0314 no . 1_556
C12 H8 3.1134 no . 4_554
C13 H8 3.3423 no . 4_554
C14 H3 3.5206 no . 5_557
C15 H2 2.8383 no . 1_554
C15 H2 3.3843 no . 5_557
C15 H3 3.0370 no . 5_557
C15 H11 3.1207 no . 5_556
C15 H12 3.4071 no . 5_556
C16 H2 2.9297 no . 1_554
C16 H3 2.8097 no . 5_557
C16 H11 3.0953 no . 5_556
C17 H3 3.0885 no . 5_557
C17 H4 3.1479 no . 5_557
C17 H5 3.2528 no . 5_556
C17 H5 3.1750 no . 5_557
C17 H6 3.2528 no . 7_546
C17 H6 3.1750 no . 7_547
C18 H3 3.5282 no . 5_557
C18 H4 3.3870 no . 5_557
C18 H5 2.8718 no . 5_557
C18 H6 2.8718 no . 7_547
C18 H14 3.2171 no . 3_545
C19 H5 3.2219 no . 5_557
C19 H6 3.2219 no . 7_547
C20 H1 3.5672 no . 3_555
C20 H9 3.2929 no . 3_554
C20 H10 3.0111 no . 3_554
C21 H7 3.5639 no . 2_553
C21 H14 3.5189 no . 2_554
C22 H7 3.0523 no . 2_553
C22 H7 3.0523 no . 4_553
C22 H14 3.5668 no . 2_554
C22 H14 3.5668 no . 4_554
C23 H7 3.0845 no . 4_553
C23 H10 3.3940 no . 1_554
H1 C11 3.1510 no . 1_554
H1 C12 3.0314 no . 1_554
H1 C20 3.5672 no . 3_555
H1 H9 2.7832 no . 1_554
H1 H10 2.5445 no . 1_554
H2 C15 2.8383 no . 1_556
H2 C15 3.3843 no . 5_557
H2 C16 2.9297 no . 1_556
H2 H2 3.4117 no . 5_557
H2 H11 2.4705 no . 1_556
H2 H11 3.0793 no . 5_557
H2 H12 2.6496 no . 1_556
H2 H12 3.3573 no . 5_556
H3 C14 3.5206 no . 5_557
H3 C15 3.0370 no . 5_557
H3 C16 2.8097 no . 5_557
H3 C17 3.0885 no . 5_557
H3 C18 3.5282 no . 5_557
H3 H11 3.5480 no . 1_556
H3 H11 3.3890 no . 5_557
H3 H12 3.2542 no . 5_556
H3 H12 3.0414 no . 5_557
H3 H13 3.4881 no . 5_557
H4 S1 3.1618 no . 1_556
H4 C17 3.1479 no . 5_557
H4 C17 3.1479 no . 7_557
H4 C18 3.3870 no . 5_557
H4 C18 3.3870 no . 7_557
H4 H13 3.0422 no . 5_557
H4 H13 3.0422 no . 7_557
H4 H14 3.4380 no . 5_557
H4 H14 3.4380 no . 7_557
H5 C17 3.2528 no . 5_556
H5 C17 3.1750 no . 5_557
H5 C18 2.8718 no . 5_557
H5 C19 3.2219 no . 5_557
H5 H12 3.5513 no . 5_556
H5 H13 2.4276 no . 5_556
H5 H13 3.4810 no . 5_557
H5 H13 3.2272 no . 7_556
H5 H14 2.9936 no . 5_557
H5 H14 3.5657 no . 7_557
H6 C17 3.2528 no . 7_556
H6 C17 3.1750 no . 7_557
H6 C18 2.8718 no . 7_557
H6 C19 3.2219 no . 7_557
H6 H12 3.5513 no . 7_556
H6 H13 3.2272 no . 5_556
H6 H13 2.4276 no . 7_556
H6 H13 3.4810 no . 7_557
H6 H14 3.5657 no . 5_557
H6 H14 2.9936 no . 7_557
H7 C11 3.5632 no . 4_554
H7 C21 3.5639 no . 2_546
H7 C22 3.0523 no . 2_546
H7 C23 3.0845 no . 4_556
H7 H9 2.7852 no . 4_554
H7 H14 3.5120 no . 1_556
H8 O1 3.3044 no . 1_556
H8 C8 3.3319 no . 4_555
H8 C9 3.1585 no . 4_555
H8 C10 2.9461 no . 4_555
H8 C11 2.9031 no . 4_555
H8 C12 3.1134 no . 4_555
H8 C13 3.3423 no . 4_555
H8 H8 3.3747 no . 4_554
H8 H8 3.3747 no . 4_555
H8 H9 3.3288 no . 4_554
H8 H9 3.2923 no . 4_555
H9 N2 3.4304 no . 1_556
H9 C2 3.5897 no . 1_556
H9 C8 3.5804 no . 4_555
H9 C9 2.9242 no . 4_555
H9 C10 3.2365 no . 4_555
H9 C20 3.2929 no . 3_556
H9 H1 2.7832 no . 1_556
H9 H7 2.7852 no . 4_555
H9 H8 3.2923 no . 4_554
H9 H8 3.3288 no . 4_555
H10 O2 3.4459 no . 1_556
H10 C2 3.3978 no . 1_556
H10 C20 3.0111 no . 3_556
H10 C23 3.3940 no . 1_556
H10 H1 2.5445 no . 1_556
H11 C4 3.2435 no . 1_554
H11 C15 3.1207 no . 5_556
H11 C16 3.0953 no . 5_556
H11 H2 2.4705 no . 1_554
H11 H2 3.0793 no . 5_557
H11 H3 3.5480 no . 1_554
H11 H3 3.3890 no . 5_557
H11 H11 2.5844 no . 5_556
H11 H12 2.5360 no . 5_556
H12 C1 3.3563 no . 5_556
H12 C2 3.4810 no . 5_556
H12 C3 3.3205 no . 5_556
H12 C4 3.5586 no . 1_554
H12 C4 2.9808 no . 5_556
H12 C5 2.8839 no . 5_556
H12 C6 3.0795 no . 5_556
H12 C15 3.4071 no . 5_556
H12 H2 2.6496 no . 1_554
H12 H2 3.3573 no . 5_556
H12 H3 3.2542 no . 5_556
H12 H3 3.0414 no . 5_557
H12 H5 3.5513 no . 5_556
H12 H6 3.5513 no . 7_546
H12 H11 2.5360 no . 5_556
H13 N1 3.0179 no . 5_556
H13 C5 3.5851 no . 5_556
H13 C6 3.2221 no . 5_556
H13 C7 3.0157 no . 5_556
H13 H3 3.4881 no . 5_557
H13 H4 3.0422 no . 5_557
H13 H5 2.4276 no . 5_556
H13 H5 3.4810 no . 5_557
H13 H5 3.2272 no . 7_546
H13 H6 3.2272 no . 5_556
H13 H6 2.4276 no . 7_546
H13 H6 3.4810 no . 7_547
H13 H13 2.8845 no . 3_545
H13 H14 3.4992 no . 3_545
H14 C7 3.5141 no . 5_557
H14 C18 3.2171 no . 3_545
H14 C21 3.5189 no . 2_545
H14 C22 3.5668 no . 2_545
H14 H4 3.4380 no . 5_557
H14 H5 2.9936 no . 5_557
H14 H5 3.5657 no . 7_547
H14 H6 3.5657 no . 5_557
H14 H6 2.9936 no . 7_547
H14 H7 3.5120 no . 1_554
H14 H13 3.4992 no . 3_545
H14 H14 2.3937 no . 3_545

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

#==============================================================================
# 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_1f_PTZ_PXZ2_GaBr4
_database_code_depnum_ccdc_archive 'CCDC 1572190'
_audit_update_record             
;
2017-09-01 deposited with the CCDC.
2017-12-05 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C37 H25 Br4 Ga N3 O2 S'
_chemical_formula_moiety         'C37 H25 Br4 Ga N3 O2 S'
_chemical_formula_weight         965.02
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   7.251(4)
_cell_length_b                   27.486(13)
_cell_length_c                   17.493(8)
_cell_angle_alpha                90.0000
_cell_angle_beta                 93.977(6)
_cell_angle_gamma                90.0000
_cell_volume                     3478(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7764
_cell_measurement_theta_min      4.06
_cell_measurement_theta_max      27.44
_cell_measurement_temperature    150(2)
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.843
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1884.00
_exptl_absorpt_coefficient_mu    5.499
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.250
_exptl_absorpt_correction_T_max  0.333

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

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            35148
_diffrn_reflns_av_R_equivalents  0.0677
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_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), goodness of fit (S) and R-factor (gt) are 
    based on F, with F set to zero for negative F. The threshold expression of
    F > 2.0 sigma(F) is used only for calculating R-factor (gt).
;
_reflns_number_total             7918
_reflns_number_gt                5605
_reflns_threshold_expression     F>2.0σ(F)
_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0622
_refine_ls_wR_factor_ref         0.0844
_refine_ls_number_restraints     ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         7918
_refine_ls_number_parameters     458
_refine_ls_goodness_of_fit_ref   1.328
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w = 1/[0.0010Fo² + 1.0000σ(Fo²)]'
_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         1.600
_refine_diff_density_min         -1.650
_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)
;
Br Br -0.2901 2.4595
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ga Ga 0.2307 1.6083
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 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)
;
O O 0.0106 0.0060
;
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)
;

#==============================================================================
# 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
Br1 Br 0.28293(8) 0.69062(3) 0.08838(4) 0.0439(2) Uani 1.0 4 d . . .
Br2 Br 0.70359(10) 0.74632(3) 0.00257(4) 0.0564(3) Uani 1.0 4 d . . .
Br3 Br 0.76080(9) 0.68015(2) 0.19115(4) 0.0426(2) Uani 1.0 4 d . . .
Br4 Br 0.64849(11) 0.61034(3) 0.00579(5) 0.0653(3) Uani 1.0 4 d . . .
Ga1 Ga 0.59763(8) 0.68187(2) 0.07287(3) 0.02751(18) Uani 1.0 4 d . . .
S1 S 0.71780(19) 0.68922(5) 0.44527(7) 0.0251(4) Uani 1.0 4 d . . .
O1 O 0.9415(5) 0.94286(12) 0.27615(19) 0.0225(10) Uani 1.0 4 d . . .
O2 O 0.9802(5) 0.42641(13) 0.3042(2) 0.0297(11) Uani 1.0 4 d . . .
N1 N 0.3661(6) 0.68281(15) 0.3474(3) 0.0247(12) Uani 1.0 4 d . . .
N2 N 0.7676(6) 0.85542(16) 0.3090(3) 0.0231(12) Uani 1.0 4 d . . .
N3 N 0.8124(6) 0.51497(16) 0.3404(3) 0.0252(12) Uani 1.0 4 d . . .
C1 C 0.6333(7) 0.73412(17) 0.3795(3) 0.0188(13) Uani 1.0 4 d . . .
C2 C 0.7343(7) 0.77587(18) 0.3704(3) 0.0199(13) Uani 1.0 4 d . . .
C3 C 0.6610(7) 0.81212(18) 0.3209(3) 0.0233(14) Uani 1.0 4 d . . .
C4 C 0.4908(8) 0.8065(2) 0.2822(3) 0.0288(15) Uani 1.0 4 d . . .
C5 C 0.3915(7) 0.76410(19) 0.2904(3) 0.0259(14) Uani 1.0 4 d . . .
C6 C 0.4621(7) 0.72718(18) 0.3397(3) 0.0194(13) Uani 1.0 4 d . . .
C7 C 0.4739(7) 0.63959(18) 0.3472(3) 0.0209(13) Uani 1.0 4 d . . .
C8 C 0.4155(8) 0.59910(19) 0.3051(3) 0.0259(14) Uani 1.0 4 d . . .
C9 C 0.5241(8) 0.55745(19) 0.3051(3) 0.0251(14) Uani 1.0 4 d . . .
C10 C 0.6931(8) 0.55672(18) 0.3473(3) 0.0240(14) Uani 1.0 4 d . . .
C11 C 0.7545(7) 0.59711(18) 0.3892(3) 0.0228(13) Uani 1.0 4 d . . .
C12 C 0.6444(7) 0.63821(18) 0.3900(3) 0.0213(13) Uani 1.0 4 d . . .
C13 C 0.1740(7) 0.68024(19) 0.3156(4) 0.0273(15) Uani 1.0 4 d . . .
C14 C 0.9624(7) 0.90228(19) 0.2318(3) 0.0230(14) Uani 1.0 4 d . . .
C15 C 1.0727(7) 0.9072(2) 0.1697(3) 0.0281(15) Uani 1.0 4 d . . .
C16 C 1.1001(7) 0.8671(2) 0.1250(3) 0.0290(15) Uani 1.0 4 d . . .
C17 C 1.0186(8) 0.8220(2) 0.1400(3) 0.0311(16) Uani 1.0 4 d . . .
C18 C 0.9085(8) 0.8176(2) 0.2009(3) 0.0284(15) Uani 1.0 4 d . . .
C19 C 0.8793(7) 0.85796(19) 0.2473(3) 0.0223(13) Uani 1.0 4 d . . .
C20 C 0.7519(7) 0.89519(18) 0.3570(3) 0.0216(13) Uani 1.0 4 d . . .
C21 C 0.6463(8) 0.89420(19) 0.4217(3) 0.0255(14) Uani 1.0 4 d . . .
C22 C 0.6358(8) 0.9346(3) 0.4659(4) 0.0331(16) Uani 1.0 4 d . . .
C23 C 0.7277(8) 0.9781(2) 0.4484(3) 0.0308(16) Uani 1.0 4 d . . .
C24 C 0.8299(7) 0.9798(2) 0.3841(3) 0.0259(14) Uani 1.0 4 d . . .
C25 C 0.8419(7) 0.93895(19) 0.3403(3) 0.0223(13) Uani 1.0 4 d . . .
C26 C 1.0138(7) 0.46837(19) 0.2629(3) 0.0242(14) Uani 1.0 4 d . . .
C27 C 1.1263(7) 0.4647(3) 0.2032(3) 0.0299(15) Uani 1.0 4 d . . .
C28 C 1.1591(8) 0.5051(3) 0.1594(3) 0.0335(16) Uani 1.0 4 d . . .
C29 C 1.0756(8) 0.5488(3) 0.1742(3) 0.0355(17) Uani 1.0 4 d . . .
C30 C 0.9596(8) 0.5526(2) 0.2337(3) 0.0283(15) Uani 1.0 4 d . . .
C31 C 0.9287(7) 0.5133(2) 0.2796(3) 0.0250(14) Uani 1.0 4 d . . .
C32 C 0.8078(7) 0.47548(19) 0.3917(3) 0.0231(14) Uani 1.0 4 d . . .
C33 C 0.7188(8) 0.4777(2) 0.4594(3) 0.0300(16) Uani 1.0 4 d . . .
C34 C 0.7111(9) 0.4375(3) 0.5055(4) 0.0364(17) Uani 1.0 4 d . . .
C35 C 0.7943(8) 0.3929(2) 0.4871(3) 0.0282(15) Uani 1.0 4 d . . .
C36 C 0.8881(8) 0.3915(2) 0.4196(3) 0.0282(15) Uani 1.0 4 d . . .
C37 C 0.8938(7) 0.43175(19) 0.3728(3) 0.0231(14) Uani 1.0 4 d . . .
H1 H 0.8492 0.7800 0.3967 0.0237 Uiso 1.0 4 calc R . .
H2 H 0.4429 0.8311 0.2503 0.0345 Uiso 1.0 4 calc R . .
H3 H 0.2780 0.7597 0.2632 0.0306 Uiso 1.0 4 calc R . .
H4 H 0.3033 0.6000 0.2759 0.0309 Uiso 1.0 4 calc R . .
H5 H 0.4837 0.5301 0.2776 0.0303 Uiso 1.0 4 calc R . .
H6 H 0.8685 0.5965 0.4170 0.0275 Uiso 1.0 4 calc R . .
H7 H 0.1076 0.6569 0.3440 0.0328 Uiso 1.0 4 calc R . .
H8 H 0.1169 0.7116 0.3191 0.0330 Uiso 1.0 4 calc R . .
H9 H 0.1716 0.6705 0.2629 0.0330 Uiso 1.0 4 calc R . .
H10 H 1.1250 0.9371 0.1586 0.0340 Uiso 1.0 4 calc R . .
H11 H 1.1753 0.8696 0.0843 0.0352 Uiso 1.0 4 calc R . .
H12 H 1.0379 0.7954 0.1088 0.0374 Uiso 1.0 4 calc R . .
H13 H 0.8541 0.7879 0.2115 0.0339 Uiso 1.0 4 calc R . .
H14 H 0.5839 0.8660 0.4337 0.0306 Uiso 1.0 4 calc R . .
H15 H 0.5672 0.9336 0.5089 0.0396 Uiso 1.0 4 calc R . .
H16 H 0.7198 1.0052 0.4796 0.0369 Uiso 1.0 4 calc R . .
H17 H 0.8892 1.0083 0.3707 0.0309 Uiso 1.0 4 calc R . .
H18 H 1.1792 0.4350 0.1921 0.0357 Uiso 1.0 4 calc R . .
H19 H 1.2389 0.5030 0.1202 0.0401 Uiso 1.0 4 calc R . .
H20 H 1.0972 0.5757 0.1439 0.0420 Uiso 1.0 4 calc R . .
H21 H 0.9019 0.5821 0.2429 0.0338 Uiso 1.0 4 calc R . .
H22 H 0.6644 0.5067 0.4735 0.0362 Uiso 1.0 4 calc R . .
H23 H 0.6489 0.4395 0.5501 0.0441 Uiso 1.0 4 calc R . .
H24 H 0.7874 0.3656 0.5183 0.0339 Uiso 1.0 4 calc R . .
H25 H 0.9479 0.3631 0.4062 0.0336 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_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
Br1 Ga1 2.3291(14) yes . .
Br2 Ga1 2.3177(12) yes . .
Br3 Ga1 2.3116(13) yes . .
Br4 Ga1 2.3321(13) yes . .
S1 C1 1.768(5) yes . .
S1 C12 1.764(5) yes . .
O1 C14 1.373(6) yes . .
O1 C25 1.380(7) yes . .
O2 C26 1.391(7) yes . .
O2 C37 1.399(7) yes . .
N1 C6 1.415(7) yes . .
N1 C7 1.422(7) yes . .
N1 C13 1.464(7) yes . .
N2 C3 1.442(7) yes . .
N2 C19 1.395(7) yes . .
N2 C20 1.388(7) yes . .
N3 C10 1.447(7) yes . .
N3 C31 1.404(7) yes . .
N3 C32 1.409(7) yes . .
C1 C2 1.377(7) yes . .
C1 C6 1.393(7) yes . .
C2 C3 1.400(7) yes . .
C3 C4 1.376(8) yes . .
C4 C5 1.381(8) yes . .
C5 C6 1.405(7) yes . .
C7 C8 1.385(7) yes . .
C7 C12 1.401(7) yes . .
C8 C9 1.389(8) yes . .
C9 C10 1.386(7) yes . .
C10 C11 1.386(7) yes . .
C11 C12 1.384(7) yes . .
C14 C15 1.399(8) yes . .
C14 C19 1.394(8) yes . .
C15 C16 1.375(8) yes . .
C16 C17 1.404(9) yes . .
C17 C18 1.381(8) yes . .
C18 C19 1.399(8) yes . .
C20 C21 1.411(8) yes . .
C20 C25 1.409(8) yes . .
C21 C22 1.359(8) yes . .
C22 C23 1.412(9) yes . .
C23 C24 1.390(8) yes . .
C24 C25 1.366(8) yes . .
C26 C27 1.373(8) yes . .
C26 C31 1.421(8) yes . .
C27 C28 1.379(9) yes . .
C28 C29 1.375(9) yes . .
C29 C30 1.388(8) yes . .
C30 C31 1.374(8) yes . .
C32 C33 1.389(8) yes . .
C32 C37 1.404(8) yes . .
C33 C34 1.371(9) yes . .
C34 C35 1.414(9) yes . .
C35 C36 1.404(8) yes . .
C36 C37 1.379(8) yes . .
C2 H1 0.930 no . .
C4 H2 0.930 no . .
C5 H3 0.930 no . .
C8 H4 0.930 no . .
C9 H5 0.930 no . .
C11 H6 0.930 no . .
C13 H7 0.960 no . .
C13 H8 0.960 no . .
C13 H9 0.960 no . .
C15 H10 0.930 no . .
C16 H11 0.930 no . .
C17 H12 0.930 no . .
C18 H13 0.930 no . .
C21 H14 0.930 no . .
C22 H15 0.930 no . .
C23 H16 0.930 no . .
C24 H17 0.930 no . .
C27 H18 0.930 no . .
C28 H19 0.930 no . .
C29 H20 0.930 no . .
C30 H21 0.930 no . .
C33 H22 0.930 no . .
C34 H23 0.930 no . .
C35 H24 0.930 no . .
C36 H25 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
Br1 Ga1 Br2 110.27(4) yes . . .
Br1 Ga1 Br3 110.04(4) yes . . .
Br1 Ga1 Br4 109.64(4) yes . . .
Br2 Ga1 Br3 108.82(4) yes . . .
Br2 Ga1 Br4 107.91(5) yes . . .
Br3 Ga1 Br4 110.13(4) yes . . .
C1 S1 C12 96.9(3) yes . . .
C14 O1 C25 118.7(4) yes . . .
C26 O2 C37 117.6(4) yes . . .
C6 N1 C7 116.5(4) yes . . .
C6 N1 C13 117.8(4) yes . . .
C7 N1 C13 117.9(4) yes . . .
C3 N2 C19 119.9(5) yes . . .
C3 N2 C20 119.7(5) yes . . .
C19 N2 C20 120.3(5) yes . . .
C10 N3 C31 118.8(5) yes . . .
C10 N3 C32 121.2(5) yes . . .
C31 N3 C32 119.9(5) yes . . .
S1 C1 C2 119.6(4) yes . . .
S1 C1 C6 119.1(4) yes . . .
C2 C1 C6 121.3(5) yes . . .
C1 C2 C3 118.8(5) yes . . .
N2 C3 C2 119.5(5) yes . . .
N2 C3 C4 119.6(5) yes . . .
C2 C3 C4 120.9(5) yes . . .
C3 C4 C5 120.0(5) yes . . .
C4 C5 C6 120.2(5) yes . . .
N1 C6 C1 119.9(5) yes . . .
N1 C6 C5 121.3(5) yes . . .
C1 C6 C5 118.8(5) yes . . .
N1 C7 C8 121.6(5) yes . . .
N1 C7 C12 119.1(5) yes . . .
C8 C7 C12 119.2(5) yes . . .
C7 C8 C9 120.7(5) yes . . .
C8 C9 C10 119.5(5) yes . . .
N3 C10 C9 118.6(5) yes . . .
N3 C10 C11 120.5(5) yes . . .
C9 C10 C11 120.6(5) yes . . .
C10 C11 C12 119.7(5) yes . . .
S1 C12 C7 119.5(4) yes . . .
S1 C12 C11 120.2(4) yes . . .
C7 C12 C11 120.3(5) yes . . .
O1 C14 C15 116.8(5) yes . . .
O1 C14 C19 122.2(5) yes . . .
C15 C14 C19 121.0(5) yes . . .
C14 C15 C16 118.4(5) yes . . .
C15 C16 C17 121.5(6) yes . . .
C16 C17 C18 119.6(6) yes . . .
C17 C18 C19 119.8(5) yes . . .
N2 C19 C14 118.5(5) yes . . .
N2 C19 C18 121.9(5) yes . . .
C14 C19 C18 119.7(5) yes . . .
N2 C20 C21 122.8(5) yes . . .
N2 C20 C25 119.2(5) yes . . .
C21 C20 C25 117.9(5) yes . . .
C20 C21 C22 119.7(5) yes . . .
C21 C22 C23 121.4(6) yes . . .
C22 C23 C24 119.5(6) yes . . .
C23 C24 C25 118.9(5) yes . . .
O1 C25 C20 120.7(5) yes . . .
O1 C25 C24 116.7(5) yes . . .
C20 C25 C24 122.6(5) yes . . .
O2 C26 C27 118.0(5) yes . . .
O2 C26 C31 121.3(5) yes . . .
C27 C26 C31 120.6(5) yes . . .
C26 C27 C28 119.9(6) yes . . .
C27 C28 C29 120.2(6) yes . . .
C28 C29 C30 120.4(6) yes . . .
C29 C30 C31 120.7(6) yes . . .
N3 C31 C26 118.4(5) yes . . .
N3 C31 C30 123.3(5) yes . . .
C26 C31 C30 118.2(5) yes . . .
N3 C32 C33 122.8(5) yes . . .
N3 C32 C37 118.6(5) yes . . .
C33 C32 C37 118.6(5) yes . . .
C32 C33 C34 120.5(6) yes . . .
C33 C34 C35 121.9(6) yes . . .
C34 C35 C36 117.1(5) yes . . .
C35 C36 C37 120.8(5) yes . . .
O2 C37 C32 121.6(5) yes . . .
O2 C37 C36 117.2(5) yes . . .
C32 C37 C36 121.1(5) yes . . .
C1 C2 H1 120.610 no . . .
C3 C2 H1 120.568 no . . .
C3 C4 H2 119.842 no . . .
C5 C4 H2 120.145 no . . .
C4 C5 H3 120.281 no . . .
C6 C5 H3 119.559 no . . .
C7 C8 H4 119.513 no . . .
C9 C8 H4 119.826 no . . .
C8 C9 H5 120.604 no . . .
C10 C9 H5 119.911 no . . .
C10 C11 H6 120.165 no . . .
C12 C11 H6 120.165 no . . .
N1 C13 H7 109.544 no . . .
N1 C13 H8 109.618 no . . .
N1 C13 H9 109.339 no . . .
H7 C13 H8 109.442 no . . .
H7 C13 H9 109.452 no . . .
H8 C13 H9 109.432 no . . .
C14 C15 H10 120.702 no . . .
C16 C15 H10 120.860 no . . .
C15 C16 H11 119.506 no . . .
C17 C16 H11 118.978 no . . .
C16 C17 H12 120.163 no . . .
C18 C17 H12 120.193 no . . .
C17 C18 H13 120.445 no . . .
C19 C18 H13 119.767 no . . .
C20 C21 H14 119.803 no . . .
C22 C21 H14 120.458 no . . .
C21 C22 H15 119.301 no . . .
C23 C22 H15 119.256 no . . .
C22 C23 H16 120.124 no . . .
C24 C23 H16 120.384 no . . .
C23 C24 H17 120.976 no . . .
C25 C24 H17 120.157 no . . .
C26 C27 H18 119.931 no . . .
C28 C27 H18 120.163 no . . .
C27 C28 H19 119.983 no . . .
C29 C28 H19 119.846 no . . .
C28 C29 H20 119.662 no . . .
C30 C29 H20 119.963 no . . .
C29 C30 H21 119.984 no . . .
C31 C30 H21 119.357 no . . .
C32 C33 H22 119.641 no . . .
C34 C33 H22 119.877 no . . .
C33 C34 H23 119.186 no . . .
C35 C34 H23 118.875 no . . .
C34 C35 H24 121.566 no . . .
C36 C35 H24 121.338 no . . .
C35 C36 H25 119.791 no . . .
C37 C36 H25 119.370 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 -38.2(4) no . . . .
C1 S1 C12 C11 142.0(4) no . . . .
C12 S1 C1 C2 -142.2(4) no . . . .
C12 S1 C1 C6 40.0(4) no . . . .
C14 O1 C25 C20 -4.6(6) no . . . .
C14 O1 C25 C24 177.9(4) no . . . .
C25 O1 C14 C15 -176.6(4) no . . . .
C25 O1 C14 C19 3.1(6) no . . . .
C26 O2 C37 C32 13.6(6) no . . . .
C26 O2 C37 C36 -169.6(4) no . . . .
C37 O2 C26 C27 168.8(4) no . . . .
C37 O2 C26 C31 -13.7(6) no . . . .
C6 N1 C7 C8 -135.4(5) no . . . .
C6 N1 C7 C12 43.7(6) no . . . .
C7 N1 C6 C1 -41.9(6) no . . . .
C7 N1 C6 C5 135.7(5) no . . . .
C13 N1 C6 C1 169.5(4) no . . . .
C13 N1 C6 C5 -12.8(7) no . . . .
C13 N1 C7 C8 13.2(7) no . . . .
C13 N1 C7 C12 -167.7(4) no . . . .
C3 N2 C19 C14 172.2(4) no . . . .
C3 N2 C19 C18 -7.4(7) no . . . .
C19 N2 C3 C2 93.9(6) no . . . .
C19 N2 C3 C4 -84.5(6) no . . . .
C3 N2 C20 C21 5.2(7) no . . . .
C3 N2 C20 C25 -173.7(4) no . . . .
C20 N2 C3 C2 -89.0(6) no . . . .
C20 N2 C3 C4 92.6(6) no . . . .
C19 N2 C20 C21 -177.7(4) no . . . .
C19 N2 C20 C25 3.4(7) no . . . .
C20 N2 C19 C14 -4.9(7) no . . . .
C20 N2 C19 C18 175.5(4) no . . . .
C10 N3 C31 C26 -166.1(4) no . . . .
C10 N3 C31 C30 11.5(7) no . . . .
C31 N3 C10 C9 84.2(6) no . . . .
C31 N3 C10 C11 -89.5(6) no . . . .
C10 N3 C32 C33 -12.9(7) no . . . .
C10 N3 C32 C37 165.8(4) no . . . .
C32 N3 C10 C9 -93.3(6) no . . . .
C32 N3 C10 C11 93.0(6) no . . . .
C31 N3 C32 C33 169.7(4) no . . . .
C31 N3 C32 C37 -11.6(7) no . . . .
C32 N3 C31 C26 11.3(7) no . . . .
C32 N3 C31 C30 -171.0(4) no . . . .
S1 C1 C2 C3 -176.8(3) no . . . .
S1 C1 C6 N1 -5.5(6) no . . . .
S1 C1 C6 C5 176.8(3) no . . . .
C2 C1 C6 N1 176.8(4) no . . . .
C2 C1 C6 C5 -0.9(7) no . . . .
C6 C1 C2 C3 0.9(7) no . . . .
C1 C2 C3 N2 -178.1(4) no . . . .
C1 C2 C3 C4 0.3(7) no . . . .
N2 C3 C4 C5 176.9(4) no . . . .
C2 C3 C4 C5 -1.5(8) no . . . .
C3 C4 C5 C6 1.4(8) no . . . .
C4 C5 C6 N1 -177.9(5) no . . . .
C4 C5 C6 C1 -0.3(8) no . . . .
N1 C7 C8 C9 179.3(4) no . . . .
N1 C7 C12 S1 2.0(7) no . . . .
N1 C7 C12 C11 -178.2(4) no . . . .
C8 C7 C12 S1 -178.8(4) no . . . .
C8 C7 C12 C11 1.0(7) no . . . .
C12 C7 C8 C9 0.1(8) no . . . .
C7 C8 C9 C10 -0.6(8) no . . . .
C8 C9 C10 N3 -173.8(5) no . . . .
C8 C9 C10 C11 -0.1(8) no . . . .
N3 C10 C11 C12 174.8(4) no . . . .
C9 C10 C11 C12 1.2(8) no . . . .
C10 C11 C12 S1 178.2(4) no . . . .
C10 C11 C12 C7 -1.6(8) no . . . .
O1 C14 C15 C16 178.6(4) no . . . .
O1 C14 C19 N2 1.7(7) no . . . .
O1 C14 C19 C18 -178.7(4) no . . . .
C15 C14 C19 N2 -178.6(4) no . . . .
C15 C14 C19 C18 0.9(7) no . . . .
C19 C14 C15 C16 -1.1(7) no . . . .
C14 C15 C16 C17 0.7(8) no . . . .
C15 C16 C17 C18 -0.2(8) no . . . .
C16 C17 C18 C19 -0.1(8) no . . . .
C17 C18 C19 N2 179.2(5) no . . . .
C17 C18 C19 C14 -0.3(8) no . . . .
N2 C20 C21 C22 -179.5(4) no . . . .
N2 C20 C25 O1 1.4(7) no . . . .
N2 C20 C25 C24 178.8(4) no . . . .
C21 C20 C25 O1 -177.5(4) no . . . .
C21 C20 C25 C24 -0.2(7) no . . . .
C25 C20 C21 C22 -0.6(7) no . . . .
C20 C21 C22 C23 0.4(8) no . . . .
C21 C22 C23 C24 0.6(8) no . . . .
C22 C23 C24 C25 -1.4(8) no . . . .
C23 C24 C25 O1 178.6(4) no . . . .
C23 C24 C25 C20 1.2(8) no . . . .
O2 C26 C27 C28 178.2(4) no . . . .
O2 C26 C31 N3 1.5(7) no . . . .
O2 C26 C31 C30 -176.3(4) no . . . .
C27 C26 C31 N3 178.9(4) no . . . .
C27 C26 C31 C30 1.1(7) no . . . .
C31 C26 C27 C28 0.7(7) no . . . .
C26 C27 C28 C29 -1.7(8) no . . . .
C27 C28 C29 C30 0.8(8) no . . . .
C28 C29 C30 C31 1.2(8) no . . . .
C29 C30 C31 N3 -179.7(5) no . . . .
C29 C30 C31 C26 -2.1(8) no . . . .
N3 C32 C33 C34 177.0(4) no . . . .
N3 C32 C37 O2 -1.1(7) no . . . .
N3 C32 C37 C36 -177.8(4) no . . . .
C33 C32 C37 O2 177.7(4) no . . . .
C33 C32 C37 C36 1.0(7) no . . . .
C37 C32 C33 C34 -1.8(7) no . . . .
C32 C33 C34 C35 0.9(8) no . . . .
C33 C34 C35 C36 0.8(8) no . . . .
C34 C35 C36 C37 -1.6(8) no . . . .
C35 C36 C37 O2 -176.1(5) no . . . .
C35 C36 C37 C32 0.7(8) 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 2.977(5) no . .
O1 N2 2.792(6) no . .
O2 N3 2.813(6) no . .
C1 C4 2.770(7) no . .
C1 C7 2.883(7) no . .
C2 C5 2.785(7) no . .
C2 C18 3.495(8) no . .
C2 C19 3.338(7) no . .
C2 C20 3.291(8) no . .
C2 C21 3.446(8) no . .
C3 C6 2.776(8) no . .
C3 C18 2.858(8) no . .
C3 C21 2.870(8) no . .
C4 C18 3.448(8) no . .
C4 C19 3.249(8) no . .
C4 C20 3.302(8) no . .
C4 C21 3.559(8) no . .
C5 C13 2.844(8) no . .
C6 C8 3.584(8) no . .
C6 C12 2.888(7) no . .
C7 C10 2.778(7) no . .
C8 C11 2.776(8) no . .
C8 C13 2.849(8) no . .
C9 C12 2.778(7) no . .
C9 C30 3.478(8) no . .
C9 C31 3.234(8) no . .
C9 C32 3.342(8) no . .
C10 C30 2.868(8) no . .
C10 C33 2.924(8) no . .
C11 C30 3.415(8) no . .
C11 C31 3.302(8) no . .
C11 C32 3.365(8) no . .
C11 C33 3.521(8) no . .
C14 C17 2.775(8) no . .
C14 C20 2.763(7) no . .
C14 C24 3.595(8) no . .
C15 C18 2.806(8) no . .
C16 C19 2.770(8) no . .
C19 C25 2.781(8) no . .
C20 C23 2.795(8) no . .
C21 C24 2.805(8) no . .
C22 C25 2.745(8) no . .
C26 C29 2.755(9) no . .
C26 C32 2.795(8) no . .
C27 C30 2.770(9) no . .
C28 C31 2.784(8) no . .
C31 C37 2.794(8) no . .
C32 C35 2.824(8) no . .
C33 C36 2.780(8) no . .
C34 C37 2.756(8) no . .
Br2 C6 3.592(5) no . 4_564
Br3 C13 3.580(6) no . 1_655
O1 O2 3.307(5) no . 2_655
O1 N3 3.310(6) no . 2_655
O1 C9 3.472(7) no . 2_655
O1 C26 3.398(7) no . 2_655
O1 C27 3.187(7) no . 2_755
O1 C28 3.483(7) no . 2_755
O1 C31 3.399(7) no . 2_655
O1 C32 3.457(6) no . 2_655
O1 C37 3.452(6) no . 2_655
O2 O1 3.307(5) no . 2_645
O2 N2 3.235(6) no . 2_645
O2 C14 3.295(7) no . 2_645
O2 C15 3.285(7) no . 2_745
O2 C16 3.596(7) no . 2_745
O2 C19 3.290(7) no . 2_645
O2 C20 3.296(6) no . 2_645
O2 C25 3.338(6) no . 2_645
N2 O2 3.235(6) no . 2_655
N3 O1 3.310(6) no . 2_645
C6 Br2 3.592(5) no . 4_465
C8 C29 3.529(8) no . 1_455
C9 O1 3.472(7) no . 2_645
C13 Br3 3.580(6) no . 1_455
C14 O2 3.295(7) no . 2_655
C14 C27 3.559(8) no . 2_755
C14 C32 3.459(7) no . 2_655
C14 C36 3.553(7) no . 2_655
C14 C37 3.165(7) no . 2_655
C15 O2 3.285(7) no . 2_755
C15 C26 3.566(8) no . 2_755
C15 C27 3.396(8) no . 2_755
C15 C32 3.446(8) no . 2_655
C15 C33 3.557(8) no . 2_655
C15 C37 3.478(7) no . 2_655
C16 O2 3.596(7) no . 2_755
C16 C35 3.428(8) no . 2_655
C18 C36 3.544(8) no . 2_655
C19 O2 3.290(7) no . 2_655
C19 C36 3.513(7) no . 2_655
C19 C37 3.445(7) no . 2_655
C20 O2 3.296(6) no . 2_655
C20 C26 3.405(7) no . 2_655
C20 C27 3.447(8) no . 2_655
C21 C27 3.441(8) no . 2_655
C22 C27 3.503(8) no . 2_655
C22 C28 3.534(8) no . 2_655
C23 C27 3.579(8) no . 2_655
C23 C28 3.353(8) no . 2_655
C23 C29 3.543(8) no . 2_655
C24 C26 3.469(7) no . 2_655
C24 C27 3.570(8) no . 2_655
C24 C29 3.586(8) no . 2_655
C24 C30 3.472(8) no . 2_655
C24 C31 3.438(7) no . 2_655
C25 O2 3.338(6) no . 2_655
C25 C26 3.149(7) no . 2_655
C25 C27 3.500(8) no . 2_655
C25 C31 3.444(8) no . 2_655
C26 O1 3.398(7) no . 2_645
C26 C15 3.566(8) no . 2_745
C26 C20 3.405(7) no . 2_645
C26 C24 3.469(7) no . 2_645
C26 C25 3.149(7) no . 2_645
C27 O1 3.187(7) no . 2_745
C27 C14 3.559(8) no . 2_745
C27 C15 3.396(8) no . 2_745
C27 C20 3.447(8) no . 2_645
C27 C21 3.441(8) no . 2_645
C27 C22 3.503(8) no . 2_645
C27 C23 3.579(8) no . 2_645
C27 C24 3.570(8) no . 2_645
C27 C25 3.500(8) no . 2_645
C28 O1 3.483(7) no . 2_745
C28 C22 3.534(8) no . 2_645
C28 C23 3.353(8) no . 2_645
C29 C8 3.529(8) no . 1_655
C29 C23 3.543(8) no . 2_645
C29 C24 3.586(8) no . 2_645
C30 C24 3.472(8) no . 2_645
C31 O1 3.399(7) no . 2_645
C31 C24 3.438(7) no . 2_645
C31 C25 3.444(8) no . 2_645
C32 O1 3.457(6) no . 2_645
C32 C14 3.459(7) no . 2_645
C32 C15 3.446(8) no . 2_645
C33 C15 3.557(8) no . 2_645
C35 C16 3.428(8) no . 2_645
C36 C14 3.553(7) no . 2_645
C36 C18 3.544(8) no . 2_645
C36 C19 3.513(7) no . 2_645
C37 O1 3.452(6) no . 2_645
C37 C14 3.165(7) no . 2_645
C37 C15 3.478(7) no . 2_645
C37 C19 3.445(7) no . 2_645
S1 H1 2.8218 no . .
S1 H6 2.8309 no . .
O1 H10 2.5298 no . .
O1 H17 2.4901 no . .
O2 H18 2.5258 no . .
O2 H25 2.5148 no . .
N1 H3 2.6298 no . .
N1 H4 2.6199 no . .
N2 H1 2.6230 no . .
N2 H2 2.5898 no . .
N2 H13 2.6247 no . .
N2 H14 2.6501 no . .
N3 H5 2.5877 no . .
N3 H6 2.6270 no . .
N3 H21 2.6255 no . .
N3 H22 2.6395 no . .
C1 H3 3.2470 no . .
C2 H2 3.2512 no . .
C2 H13 2.9866 no . .
C2 H14 2.9525 no . .
C3 H3 3.2280 no . .
C3 H13 2.5368 no . .
C3 H14 2.5592 no . .
C4 H1 3.2523 no . .
C4 H13 3.0297 no . .
C4 H14 3.1483 no . .
C5 H8 2.5370 no . .
C5 H9 3.0481 no . .
C6 H1 3.2537 no . .
C6 H2 3.2560 no . .
C6 H7 3.2201 no . .
C6 H8 2.5404 no . .
C6 H9 2.8777 no . .
C7 H5 3.2505 no . .
C7 H6 3.2557 no . .
C7 H7 2.6948 no . .
C7 H8 3.2683 no . .
C7 H9 2.6929 no . .
C8 H7 2.8608 no . .
C8 H9 2.7092 no . .
C9 H6 3.2467 no . .
C9 H21 3.0923 no . .
C9 H22 3.3534 no . .
C10 H4 3.2365 no . .
C10 H21 2.5492 no . .
C10 H22 2.6221 no . .
C11 H5 3.2451 no . .
C11 H21 2.8712 no . .
C11 H22 2.9864 no . .
C12 H4 3.2427 no . .
C13 H3 2.5061 no . .
C13 H4 2.5120 no . .
C14 H11 3.2252 no . .
C14 H13 3.2529 no . .
C15 H12 3.2579 no . .
C16 H13 3.2518 no . .
C17 H10 3.2663 no . .
C18 H2 3.5622 no . .
C18 H11 3.2396 no . .
C19 H1 3.3986 no . .
C19 H2 3.2534 no . .
C19 H10 3.2698 no . .
C19 H12 3.2469 no . .
C20 H1 3.3084 no . .
C20 H2 3.3198 no . .
C20 H15 3.2349 no . .
C20 H17 3.2680 no . .
C21 H1 3.5084 no . .
C21 H16 3.2482 no . .
C22 H17 3.2674 no . .
C23 H14 3.2577 no . .
C24 H15 3.2541 no . .
C25 H14 3.2591 no . .
C25 H16 3.2161 no . .
C26 H19 3.2208 no . .
C26 H21 3.2424 no . .
C27 H20 3.2245 no . .
C28 H21 3.2343 no . .
C29 H18 3.2267 no . .
C30 H6 3.5303 no . .
C30 H19 3.2353 no . .
C31 H5 3.2574 no . .
C31 H6 3.3663 no . .
C31 H18 3.2667 no . .
C31 H20 3.2356 no . .
C32 H5 3.3319 no . .
C32 H6 3.3795 no . .
C32 H23 3.2299 no . .
C32 H25 3.2567 no . .
C33 H6 3.5355 no . .
C33 H24 3.2743 no . .
C34 H25 3.2504 no . .
C35 H22 3.2698 no . .
C36 H23 3.2438 no . .
C37 H22 3.2429 no . .
C37 H24 3.2632 no . .
H1 H13 3.2489 no . .
H1 H14 3.1438 no . .
H2 H3 2.3175 no . .
H2 H13 3.3228 no . .
H2 H14 3.4353 no . .
H3 H7 3.4281 no . .
H3 H8 2.0569 no . .
H3 H9 2.5715 no . .
H4 H5 2.3255 no . .
H4 H7 2.4716 no . .
H4 H8 3.4555 no . .
H4 H9 2.1635 no . .
H5 H21 3.4446 no . .
H6 H21 3.0983 no . .
H6 H22 3.0763 no . .
H10 H11 2.3102 no . .
H11 H12 2.3221 no . .
H12 H13 2.3199 no . .
H14 H15 2.2858 no . .
H15 H16 2.3328 no . .
H16 H17 2.3392 no . .
H18 H19 2.3118 no . .
H19 H20 2.2985 no . .
H20 H21 2.3172 no . .
H22 H23 2.2880 no . .
H23 H24 2.3497 no . .
H24 H25 2.3500 no . .
Br1 H1 3.5150 no . 4_464
Br1 H9 3.2588 no . .
Br1 H12 3.4148 no . 1_455
Br1 H14 3.3583 no . 4_464
Br1 H20 3.5932 no . 1_455
Br2 H1 3.1457 no . 4_464
Br2 H8 3.4280 no . 4_564
Br2 H12 3.2438 no . .
Br2 H24 3.3011 no . 2_655
Br3 H7 3.5982 no . 1_655
Br3 H8 3.4096 no . 1_655
Br3 H9 3.1624 no . 1_655
Br3 H13 3.0543 no . .
Br3 H21 3.0001 no . .
Br4 H14 3.5401 no . 4_564
Br4 H15 3.2647 no . 4_564
Br4 H16 3.0476 no . 2_645
Br4 H17 3.5627 no . 2_645
S1 H7 3.5515 no . 1_655
S1 H11 2.9528 no . 4_465
S1 H12 3.2524 no . 4_465
O1 H5 2.6443 no . 2_655
O1 H18 2.7762 no . 2_755
O1 H19 3.2879 no . 2_755
O2 H2 2.8551 no . 2_645
O2 H10 2.9063 no . 2_745
O2 H11 3.4371 no . 2_745
N1 H24 2.9829 no . 3_666
C2 H8 3.4591 no . 1_655
C7 H23 2.9942 no . 3_666
C7 H24 3.1244 no . 3_666
C8 H20 3.5753 no . 1_455
C8 H23 2.8149 no . 3_666
C9 H10 3.5513 no . 2_645
C9 H17 3.4564 no . 2_645
C9 H23 2.9038 no . 3_666
C10 H23 3.1618 no . 3_666
C11 H7 3.1883 no . 1_655
C11 H23 3.3356 no . 3_666
C12 H7 3.5452 no . 1_655
C12 H11 3.3963 no . 4_465
C12 H23 3.2393 no . 3_666
C13 H21 3.5280 no . 1_455
C13 H24 3.1612 no . 3_666
C14 H5 3.5386 no . 2_655
C14 H18 2.9757 no . 2_755
C15 H5 3.5309 no . 2_655
C15 H18 3.0103 no . 2_755
C16 H2 3.3467 no . 1_655
C16 H25 3.3617 no . 2_755
C17 H2 3.5256 no . 1_655
C17 H3 3.2483 no . 1_655
C18 H3 3.2385 no . 1_655
C18 H25 3.3292 no . 2_655
C19 H25 3.4606 no . 2_655
C20 H18 3.3660 no . 2_655
C21 H18 3.1838 no . 2_655
C22 H16 3.2601 no . 3_676
C22 H18 3.4615 no . 2_655
C22 H19 3.5525 no . 2_655
C22 H19 3.2392 no . 4_465
C22 H20 3.1585 no . 4_465
C23 H15 3.3539 no . 3_676
C23 H16 3.5911 no . 3_676
C23 H19 3.5773 no . 2_655
C23 H19 3.0452 no . 4_465
C24 H5 3.5015 no . 2_655
C24 H19 3.1968 no . 2_755
C25 H5 3.5335 no . 2_655
C25 H18 3.5588 no . 2_755
C25 H19 3.5395 no . 2_755
C26 H10 2.9977 no . 2_745
C27 H5 3.3413 no . 1_655
C27 H10 3.0111 no . 2_745
C28 H4 3.4288 no . 1_655
C28 H5 3.0997 no . 1_655
C28 H15 3.1568 no . 4_564
C28 H16 3.5412 no . 2_645
C28 H16 3.2181 no . 4_564
C28 H17 3.3545 no . 2_745
C29 H4 2.7341 no . 1_655
C29 H5 3.3988 no . 1_655
C29 H15 2.9275 no . 4_564
C29 H16 3.5299 no . 2_645
C29 H17 3.5841 no . 2_645
C30 H4 2.8639 no . 1_655
C30 H7 3.5778 no . 1_655
C30 H17 3.2519 no . 2_645
C31 H17 3.3774 no . 2_645
C32 H10 3.3691 no . 2_645
C33 H10 3.3172 no . 2_645
C33 H22 3.1202 no . 3_666
C33 H23 3.5005 no . 3_666
C34 H6 3.3807 no . 3_766
C34 H22 3.1689 no . 3_666
C35 H6 2.8829 no . 3_766
C35 H7 3.2896 no . 3_666
C36 H6 3.2706 no . 3_766
C36 H11 3.2279 no . 2_745
C37 H10 3.5732 no . 2_745
C37 H11 3.5955 no . 2_745
H1 Br1 3.5150 no . 4_565
H1 Br2 3.1457 no . 4_565
H1 H8 3.0828 no . 1_655
H2 O2 2.8551 no . 2_655
H2 C16 3.3467 no . 1_455
H2 C17 3.5256 no . 1_455
H2 H11 3.5406 no . 1_455
H2 H18 3.1732 no . 2_655
H2 H25 3.0317 no . 2_655
H3 C17 3.2483 no . 1_455
H3 C18 3.2385 no . 1_455
H3 H12 3.2606 no . 1_455
H3 H13 3.2375 no . 1_455
H4 C28 3.4288 no . 1_455
H4 C29 2.7341 no . 1_455
H4 C30 2.8639 no . 1_455
H4 H20 2.7446 no . 1_455
H4 H21 2.9699 no . 1_455
H4 H23 3.2272 no . 3_666
H5 O1 2.6443 no . 2_645
H5 C14 3.5386 no . 2_645
H5 C15 3.5309 no . 2_645
H5 C24 3.5015 no . 2_645
H5 C25 3.5335 no . 2_645
H5 C27 3.3413 no . 1_455
H5 C28 3.0997 no . 1_455
H5 C29 3.3988 no . 1_455
H5 H10 2.9184 no . 2_645
H5 H17 2.8756 no . 2_645
H5 H19 3.2572 no . 1_455
H5 H23 3.3325 no . 3_666
H6 C34 3.3807 no . 3_766
H6 C35 2.8829 no . 3_766
H6 C36 3.2706 no . 3_766
H6 H7 2.7763 no . 1_655
H6 H11 3.4586 no . 4_465
H6 H24 2.8633 no . 3_766
H6 H25 3.4645 no . 3_766
H7 Br3 3.5982 no . 1_455
H7 S1 3.5515 no . 1_455
H7 C11 3.1883 no . 1_455
H7 C12 3.5452 no . 1_455
H7 C30 3.5778 no . 1_455
H7 C35 3.2896 no . 3_666
H7 H6 2.7763 no . 1_455
H7 H21 3.0365 no . 1_455
H7 H24 2.5521 no . 3_666
H8 Br2 3.4280 no . 4_465
H8 Br3 3.4096 no . 1_455
H8 C2 3.4591 no . 1_455
H8 H1 3.0828 no . 1_455
H8 H13 3.3287 no . 1_455
H8 H24 3.5781 no . 3_666
H9 Br1 3.2588 no . .
H9 Br3 3.1624 no . 1_455
H9 H20 3.3533 no . 1_455
H9 H21 3.1233 no . 1_455
H10 O2 2.9063 no . 2_755
H10 C9 3.5513 no . 2_655
H10 C26 2.9977 no . 2_755
H10 C27 3.0111 no . 2_755
H10 C32 3.3691 no . 2_655
H10 C33 3.3172 no . 2_655
H10 C37 3.5732 no . 2_755
H10 H5 2.9184 no . 2_655
H10 H18 2.8857 no . 2_755
H10 H22 3.5676 no . 2_655
H11 S1 2.9528 no . 4_564
H11 O2 3.4371 no . 2_755
H11 C12 3.3963 no . 4_564
H11 C36 3.2279 no . 2_755
H11 C37 3.5955 no . 2_755
H11 H2 3.5406 no . 1_655
H11 H6 3.4586 no . 4_564
H11 H25 2.7317 no . 2_755
H12 Br1 3.4148 no . 1_655
H12 Br2 3.2438 no . .
H12 S1 3.2524 no . 4_564
H12 H3 3.2606 no . 1_655
H13 Br3 3.0543 no . .
H13 H3 3.2375 no . 1_655
H13 H8 3.3287 no . 1_655
H13 H25 3.5602 no . 2_655
H14 Br1 3.3583 no . 4_565
H14 Br4 3.5401 no . 4_465
H14 H18 3.3908 no . 2_655
H15 Br4 3.2647 no . 4_465
H15 C23 3.3539 no . 3_676
H15 C28 3.1568 no . 4_465
H15 C29 2.9275 no . 4_465
H15 H16 2.6935 no . 3_676
H15 H19 2.8345 no . 4_465
H15 H20 2.3711 no . 4_465
H16 Br4 3.0476 no . 2_655
H16 C22 3.2601 no . 3_676
H16 C23 3.5911 no . 3_676
H16 C28 3.5412 no . 2_655
H16 C28 3.2181 no . 4_465
H16 C29 3.5299 no . 2_655
H16 H15 2.6935 no . 3_676
H16 H16 3.3270 no . 3_676
H16 H19 2.4629 no . 4_465
H17 Br4 3.5627 no . 2_655
H17 C9 3.4564 no . 2_655
H17 C28 3.3545 no . 2_755
H17 C29 3.5841 no . 2_655
H17 C30 3.2519 no . 2_655
H17 C31 3.3774 no . 2_655
H17 H5 2.8756 no . 2_655
H17 H19 2.6942 no . 2_755
H17 H21 3.4542 no . 2_655
H18 O1 2.7762 no . 2_745
H18 C14 2.9757 no . 2_745
H18 C15 3.0103 no . 2_745
H18 C20 3.3660 no . 2_645
H18 C21 3.1838 no . 2_645
H18 C22 3.4615 no . 2_645
H18 C25 3.5588 no . 2_745
H18 H2 3.1732 no . 2_645
H18 H10 2.8857 no . 2_745
H18 H14 3.3908 no . 2_645
H19 O1 3.2879 no . 2_745
H19 C22 3.5525 no . 2_645
H19 C22 3.2392 no . 4_564
H19 C23 3.5773 no . 2_645
H19 C23 3.0452 no . 4_564
H19 C24 3.1968 no . 2_745
H19 C25 3.5395 no . 2_745
H19 H5 3.2572 no . 1_655
H19 H15 2.8345 no . 4_564
H19 H16 2.4629 no . 4_564
H19 H17 2.6942 no . 2_745
H20 Br1 3.5932 no . 1_655
H20 C8 3.5753 no . 1_655
H20 C22 3.1585 no . 4_564
H20 H4 2.7446 no . 1_655
H20 H9 3.3533 no . 1_655
H20 H15 2.3711 no . 4_564
H21 Br3 3.0001 no . .
H21 C13 3.5280 no . 1_655
H21 H4 2.9699 no . 1_655
H21 H7 3.0365 no . 1_655
H21 H9 3.1233 no . 1_655
H21 H17 3.4542 no . 2_645
H22 C33 3.1202 no . 3_666
H22 C34 3.1689 no . 3_666
H22 H10 3.5676 no . 2_645
H22 H22 2.6424 no . 3_666
H22 H23 2.7182 no . 3_666
H23 C7 2.9942 no . 3_666
H23 C8 2.8149 no . 3_666
H23 C9 2.9038 no . 3_666
H23 C10 3.1618 no . 3_666
H23 C11 3.3356 no . 3_666
H23 C12 3.2393 no . 3_666
H23 C33 3.5005 no . 3_666
H23 H4 3.2272 no . 3_666
H23 H5 3.3325 no . 3_666
H23 H22 2.7182 no . 3_666
H24 Br2 3.3011 no . 2_645
H24 N1 2.9829 no . 3_666
H24 C7 3.1244 no . 3_666
H24 C13 3.1612 no . 3_666
H24 H6 2.8633 no . 3_766
H24 H7 2.5521 no . 3_666
H24 H8 3.5781 no . 3_666
H25 C16 3.3617 no . 2_745
H25 C18 3.3292 no . 2_645
H25 C19 3.4606 no . 2_645
H25 H2 3.0317 no . 2_645
H25 H6 3.4645 no . 3_766
H25 H11 2.7317 no . 2_745
H25 H13 3.5602 no . 2_645

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

#==============================================================================
# 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_1e_PTZ_PTZ2
_database_code_depnum_ccdc_archive 'CCDC 1572187'
_audit_update_record             
;
2017-09-01 deposited with the CCDC.
2017-12-05 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C44 H33 N3 S3'
_chemical_formula_moiety         'C44 H33 N3 S3'
_chemical_formula_weight         699.94
_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                   10.758(6)
_cell_length_b                   12.675(7)
_cell_length_c                   14.281(8)
_cell_angle_alpha                68.315(18)
_cell_angle_beta                 82.98(3)
_cell_angle_gamma                75.22(3)
_cell_volume                     1748.7(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4661
_cell_measurement_theta_min      4.06
_cell_measurement_theta_max      27.47
_cell_measurement_temperature    150(2)
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             732.00
_exptl_absorpt_coefficient_mu    0.249
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.864
_exptl_absorpt_correction_T_max  0.963

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

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            17642
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_full        27.42
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_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), goodness of fit (S) and R-factor (gt) are 
    based on F, with F set to zero for negative F. The threshold expression of
    F > 2.0 sigma(F) is used only for calculating R-factor (gt).
;
_reflns_number_total             7821
_reflns_number_gt                5865
_reflns_threshold_expression     F>2.0σ(F)
_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0481
_refine_ls_wR_factor_ref         0.0678
_refine_ls_number_restraints     ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         7821
_refine_ls_number_parameters     484
_refine_ls_goodness_of_fit_ref   1.319
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w = 1/[0.0010Fo² + 1.0000σ(Fo²)]'
_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         0.688
_refine_diff_density_min         -0.643
_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)
;

#==============================================================================
# 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 0.33079(4) 0.04722(4) 0.62234(3) 0.03172(12) Uani 1.0 2 d . . .
S2 S 0.26305(5) -0.35592(5) 1.21066(4) 0.05369(16) Uani 1.0 2 d . . .
S3 S 0.78094(5) 0.43129(5) 0.22012(4) 0.05224(16) Uani 1.0 2 d . . .
N1 N 0.17323(12) 0.25520(11) 0.66609(10) 0.0278(4) Uani 1.0 2 d . . .
N2 N 0.24776(13) -0.16186(12) 1.00546(11) 0.0324(4) Uani 1.0 2 d . . .
N3 N 0.58399(14) 0.34477(13) 0.38473(11) 0.0341(4) Uani 1.0 2 d . . .
C1 C 0.26630(14) 0.04734(14) 0.74222(12) 0.0255(4) Uani 1.0 2 d . . .
C2 C 0.28551(15) -0.05507(14) 0.82443(12) 0.0283(5) Uani 1.0 2 d . . .
C3 C 0.22738(15) -0.05676(14) 0.91754(12) 0.0282(5) Uani 1.0 2 d . . .
C4 C 0.15023(16) 0.04392(15) 0.92691(13) 0.0295(5) Uani 1.0 2 d . . .
C5 C 0.13225(15) 0.14790(14) 0.84440(12) 0.0282(5) Uani 1.0 2 d . . .
C6 C 0.18985(14) 0.15108(13) 0.75110(12) 0.0249(4) Uani 1.0 2 d . . .
C7 C 0.27865(15) 0.27833(14) 0.59866(12) 0.0267(4) Uani 1.0 2 d . . .
C8 C 0.29944(17) 0.39013(15) 0.55257(12) 0.0317(5) Uani 1.0 2 d . . .
C9 C 0.39980(17) 0.41091(15) 0.48267(13) 0.0330(5) Uani 1.0 2 d . . .
C10 C 0.48345(16) 0.32047(15) 0.46038(12) 0.0311(5) Uani 1.0 2 d . . .
C11 C 0.46659(16) 0.20791(15) 0.50804(12) 0.0310(5) Uani 1.0 2 d . . .
C12 C 0.36335(15) 0.18689(14) 0.57501(12) 0.0273(5) Uani 1.0 2 d . . .
C13 C 0.07533(16) 0.35484(15) 0.67411(13) 0.0342(5) Uani 1.0 2 d . . .
C14 C 0.17386(19) -0.33744(16) 1.10847(14) 0.0395(5) Uani 1.0 2 d . . .
C15 C 0.0985(3) -0.41512(18) 1.11961(18) 0.0549(7) Uani 1.0 2 d . . .
C16 C 0.0115(3) -0.3945(2) 1.04845(19) 0.0599(8) Uani 1.0 2 d . . .
C17 C 0.0030(3) -0.2967(2) 0.96252(17) 0.0540(7) Uani 1.0 2 d . . .
C18 C 0.08222(18) -0.22105(17) 0.94724(15) 0.0401(6) Uani 1.0 2 d . . .
C19 C 0.16835(17) -0.23940(15) 1.01955(13) 0.0335(5) Uani 1.0 2 d . . .
C20 C 0.36719(17) -0.19777(15) 1.05303(13) 0.0326(5) Uani 1.0 2 d . . .
C21 C 0.46664(18) -0.14209(17) 1.01052(15) 0.0406(6) Uani 1.0 2 d . . .
C22 C 0.5818(2) -0.17714(18) 1.05857(18) 0.0544(7) Uani 1.0 2 d . . .
C23 C 0.6016(3) -0.26865(19) 1.14830(19) 0.0605(8) Uani 1.0 2 d . . .
C24 C 0.5048(3) -0.32541(18) 1.19070(16) 0.0522(7) Uani 1.0 2 d . . .
C25 C 0.38816(19) -0.29016(16) 1.14554(14) 0.0392(5) Uani 1.0 2 d . . .
C26 C 0.80881(18) 0.35655(15) 0.34859(14) 0.0378(5) Uani 1.0 2 d . . .
C27 C 0.93155(19) 0.33662(18) 0.38209(18) 0.0487(6) Uani 1.0 2 d . . .
C28 C 0.9568(2) 0.2910(2) 0.48322(18) 0.0522(7) Uani 1.0 2 d . . .
C29 C 0.8588(2) 0.26214(19) 0.55138(17) 0.0499(7) Uani 1.0 2 d . . .
C30 C 0.73700(19) 0.27697(17) 0.52018(14) 0.0400(6) Uani 1.0 2 d . . .
C31 C 0.70886(17) 0.32486(15) 0.41788(14) 0.0334(5) Uani 1.0 2 d . . .
C32 C 0.56168(18) 0.34812(15) 0.28751(13) 0.0342(5) Uani 1.0 2 d . . .
C33 C 0.4525(2) 0.32079(17) 0.26909(15) 0.0440(6) Uani 1.0 2 d . . .
C34 C 0.4281(3) 0.32929(18) 0.17253(16) 0.0509(7) Uani 1.0 2 d . . .
C35 C 0.5131(3) 0.36476(17) 0.09349(15) 0.0521(7) Uani 1.0 2 d . . .
C36 C 0.6228(3) 0.39015(17) 0.11131(15) 0.0487(6) Uani 1.0 2 d . . .
C37 C 0.64724(18) 0.38358(15) 0.20640(14) 0.0388(5) Uani 1.0 2 d . . .
C38 C 0.90415(19) -0.04619(17) 0.68181(15) 0.0429(6) Uani 1.0 2 d . . .
C39 C 0.8604(3) 0.0016(2) 0.75614(17) 0.0574(7) Uani 1.0 2 d . . .
C40 C 0.7311(3) 0.0181(3) 0.78711(19) 0.0744(9) Uani 1.0 2 d . . .
C41 C 0.6459(3) -0.0131(3) 0.7426(2) 0.0697(9) Uani 1.0 2 d . . .
C42 C 0.6883(2) -0.0587(2) 0.67035(19) 0.0583(7) Uani 1.0 2 d . . .
C43 C 0.8154(2) -0.07510(18) 0.63917(16) 0.0475(6) Uani 1.0 2 d . . .
C44 C 1.0420(3) -0.0617(3) 0.6457(2) 0.0680(9) Uani 1.0 2 d . . .
H1 H 0.3379 -0.1230 0.8180 0.0332 Uiso 1.0 2 calc R . .
H2 H 0.1108 0.0423 0.9890 0.0347 Uiso 1.0 2 calc R . .
H3 H 0.0809 0.2158 0.8515 0.0334 Uiso 1.0 2 calc R . .
H4 H 0.2445 0.4515 0.5681 0.0370 Uiso 1.0 2 calc R . .
H5 H 0.4112 0.4865 0.4506 0.0389 Uiso 1.0 2 calc R . .
H6 H 0.5252 0.1461 0.4958 0.0374 Uiso 1.0 2 calc R . .
H7 H -0.0014 0.3296 0.7052 0.0371 Uiso 1.0 2 calc R . .
H8 H 0.1059 0.3884 0.7145 0.0381 Uiso 1.0 2 calc R . .
H9 H 0.0567 0.4122 0.6081 0.0379 Uiso 1.0 2 calc R . .
H10 H 0.1075 -0.4825 1.1766 0.0653 Uiso 1.0 2 calc R . .
H11 H -0.0404 -0.4466 1.0589 0.0799 Uiso 1.0 2 calc R . .
H12 H -0.0571 -0.2813 0.9148 0.0730 Uiso 1.0 2 calc R . .
H13 H 0.0789 -0.1568 0.8880 0.0499 Uiso 1.0 2 calc R . .
H14 H 0.4541 -0.0795 0.9498 0.0486 Uiso 1.0 2 calc R . .
H15 H 0.6471 -0.1382 1.0290 0.0662 Uiso 1.0 2 calc R . .
H16 H 0.6805 -0.2938 1.1792 0.0713 Uiso 1.0 2 calc R . .
H17 H 0.5166 -0.3878 1.2516 0.0585 Uiso 1.0 2 calc R . .
H18 H 0.9973 0.3559 0.3349 0.0585 Uiso 1.0 2 calc R . .
H19 H 1.0389 0.2800 0.5049 0.0642 Uiso 1.0 2 calc R . .
H20 H 0.8744 0.2310 0.6200 0.0615 Uiso 1.0 2 calc R . .
H21 H 0.6721 0.2559 0.5677 0.0489 Uiso 1.0 2 calc R . .
H22 H 0.3949 0.2969 0.3224 0.0520 Uiso 1.0 2 calc R . .
H23 H 0.3541 0.3109 0.1615 0.0599 Uiso 1.0 2 calc R . .
H24 H 0.4967 0.3714 0.0289 0.0585 Uiso 1.0 2 calc R . .
H25 H 0.6817 0.4126 0.0587 0.0521 Uiso 1.0 2 calc R . .
H26 H 0.9179 0.0228 0.7857 0.0698 Uiso 1.0 2 calc R . .
H27 H 0.7022 0.0493 0.8376 0.0837 Uiso 1.0 2 calc R . .
H28 H 0.5592 -0.0017 0.7621 0.0773 Uiso 1.0 2 calc R . .
H29 H 0.6307 -0.0796 0.6407 0.0704 Uiso 1.0 2 calc R . .
H30 H 0.8427 -0.1077 0.5895 0.0594 Uiso 1.0 2 calc R . .
H31 H 1.0897 -0.0360 0.6825 0.0842 Uiso 1.0 2 calc R . .
H32 H 1.0769 -0.1429 0.6571 0.0850 Uiso 1.0 2 calc R . .
H33 H 1.0482 -0.0174 0.5751 0.0847 Uiso 1.0 2 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_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 1.767(2) yes . .
S1 C12 1.757(2) yes . .
S2 C14 1.755(3) yes . .
S2 C25 1.751(3) yes . .
S3 C26 1.749(2) yes . .
S3 C37 1.753(3) yes . .
N1 C6 1.4129(19) yes . .
N1 C7 1.412(2) yes . .
N1 C13 1.455(3) yes . .
N2 C3 1.443(2) yes . .
N2 C19 1.406(3) yes . .
N2 C20 1.416(3) yes . .
N3 C10 1.439(3) yes . .
N3 C31 1.409(3) yes . .
N3 C32 1.421(3) yes . .
C1 C2 1.379(2) yes . .
C1 C6 1.403(3) yes . .
C2 C3 1.394(3) yes . .
C3 C4 1.376(3) yes . .
C4 C5 1.393(3) yes . .
C5 C6 1.390(3) yes . .
C7 C8 1.388(3) yes . .
C7 C12 1.401(3) yes . .
C8 C9 1.385(3) yes . .
C9 C10 1.378(3) yes . .
C10 C11 1.384(3) yes . .
C11 C12 1.386(3) yes . .
C14 C15 1.382(4) yes . .
C14 C19 1.405(3) yes . .
C15 C16 1.375(4) yes . .
C16 C17 1.377(3) yes . .
C17 C18 1.383(4) yes . .
C18 C19 1.388(3) yes . .
C20 C21 1.386(3) yes . .
C20 C25 1.401(3) yes . .
C21 C22 1.381(4) yes . .
C22 C23 1.369(3) yes . .
C23 C24 1.369(4) yes . .
C24 C25 1.374(4) yes . .
C26 C27 1.390(3) yes . .
C26 C31 1.401(3) yes . .
C27 C28 1.376(4) yes . .
C28 C29 1.370(4) yes . .
C29 C30 1.380(4) yes . .
C30 C31 1.398(3) yes . .
C32 C33 1.385(4) yes . .
C32 C37 1.399(3) yes . .
C33 C34 1.395(4) yes . .
C34 C35 1.377(4) yes . .
C35 C36 1.374(4) yes . .
C36 C37 1.383(4) yes . .
C38 C39 1.387(4) yes . .
C38 C43 1.379(4) yes . .
C38 C44 1.498(4) yes . .
C39 C40 1.394(4) yes . .
C40 C41 1.383(5) yes . .
C41 C42 1.341(5) yes . .
C42 C43 1.373(3) yes . .
C2 H1 0.930 no . .
C4 H2 0.930 no . .
C5 H3 0.930 no . .
C8 H4 0.930 no . .
C9 H5 0.930 no . .
C11 H6 0.930 no . .
C13 H7 0.960 no . .
C13 H8 0.960 no . .
C13 H9 0.960 no . .
C15 H10 0.930 no . .
C16 H11 0.930 no . .
C17 H12 0.930 no . .
C18 H13 0.930 no . .
C21 H14 0.930 no . .
C22 H15 0.930 no . .
C23 H16 0.930 no . .
C24 H17 0.930 no . .
C27 H18 0.930 no . .
C28 H19 0.930 no . .
C29 H20 0.930 no . .
C30 H21 0.930 no . .
C33 H22 0.930 no . .
C34 H23 0.930 no . .
C35 H24 0.930 no . .
C36 H25 0.930 no . .
C39 H26 0.930 no . .
C40 H27 0.930 no . .
C41 H28 0.930 no . .
C42 H29 0.930 no . .
C43 H30 0.930 no . .
C44 H31 0.960 no . .
C44 H32 0.960 no . .
C44 H33 0.960 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 98.53(9) yes . . .
C14 S2 C25 99.81(11) yes . . .
C26 S3 C37 101.05(10) yes . . .
C6 N1 C7 119.20(12) yes . . .
C6 N1 C13 117.44(14) yes . . .
C7 N1 C13 117.39(13) yes . . .
C3 N2 C19 117.27(16) yes . . .
C3 N2 C20 117.67(15) yes . . .
C19 N2 C20 122.04(14) yes . . .
C10 N3 C31 117.59(15) yes . . .
C10 N3 C32 116.72(17) yes . . .
C31 N3 C32 122.13(16) yes . . .
S1 C1 C2 119.97(14) yes . . .
S1 C1 C6 119.10(11) yes . . .
C2 C1 C6 120.83(16) yes . . .
C1 C2 C3 120.05(16) yes . . .
N2 C3 C2 121.40(15) yes . . .
N2 C3 C4 118.86(16) yes . . .
C2 C3 C4 119.74(14) yes . . .
C3 C4 C5 120.35(17) yes . . .
C4 C5 C6 120.59(16) yes . . .
N1 C6 C1 119.73(15) yes . . .
N1 C6 C5 121.84(15) yes . . .
C1 C6 C5 118.42(13) yes . . .
N1 C7 C8 121.92(15) yes . . .
N1 C7 C12 119.47(15) yes . . .
C8 C7 C12 118.58(15) yes . . .
C7 C8 C9 120.50(17) yes . . .
C8 C9 C10 120.62(17) yes . . .
N3 C10 C9 119.59(16) yes . . .
N3 C10 C11 120.74(16) yes . . .
C9 C10 C11 119.62(16) yes . . .
C10 C11 C12 120.16(17) yes . . .
S1 C12 C7 119.65(13) yes . . .
S1 C12 C11 119.72(14) yes . . .
C7 C12 C11 120.42(16) yes . . .
S2 C14 C15 119.04(15) yes . . .
S2 C14 C19 121.07(18) yes . . .
C15 C14 C19 119.6(2) yes . . .
C14 C15 C16 121.34(19) yes . . .
C15 C16 C17 119.2(3) yes . . .
C16 C17 C18 120.5(3) yes . . .
C17 C18 C19 120.90(17) yes . . .
N2 C19 C14 120.32(19) yes . . .
N2 C19 C18 121.32(15) yes . . .
C14 C19 C18 118.4(2) yes . . .
N2 C20 C21 121.33(15) yes . . .
N2 C20 C25 120.95(17) yes . . .
C21 C20 C25 117.71(18) yes . . .
C20 C21 C22 120.60(17) yes . . .
C21 C22 C23 121.1(3) yes . . .
C22 C23 C24 119.0(3) yes . . .
C23 C24 C25 120.92(19) yes . . .
S2 C25 C20 120.76(16) yes . . .
S2 C25 C24 118.44(14) yes . . .
C20 C25 C24 120.63(19) yes . . .
S3 C26 C27 118.23(15) yes . . .
S3 C26 C31 121.47(16) yes . . .
C27 C26 C31 120.13(19) yes . . .
C26 C27 C28 121.4(2) yes . . .
C27 C28 C29 118.6(3) yes . . .
C28 C29 C30 121.2(3) yes . . .
C29 C30 C31 120.99(19) yes . . .
N3 C31 C26 120.60(17) yes . . .
N3 C31 C30 121.83(17) yes . . .
C26 C31 C30 117.53(19) yes . . .
N3 C32 C33 121.26(17) yes . . .
N3 C32 C37 120.8(2) yes . . .
C33 C32 C37 117.9(2) yes . . .
C32 C33 C34 121.1(2) yes . . .
C33 C34 C35 120.3(3) yes . . .
C34 C35 C36 119.1(3) yes . . .
C35 C36 C37 121.2(2) yes . . .
S3 C37 C32 121.13(18) yes . . .
S3 C37 C36 118.22(16) yes . . .
C32 C37 C36 120.5(3) yes . . .
C39 C38 C43 117.8(2) yes . . .
C39 C38 C44 121.4(3) yes . . .
C43 C38 C44 120.8(3) yes . . .
C38 C39 C40 120.7(3) yes . . .
C39 C40 C41 119.4(3) yes . . .
C40 C41 C42 119.8(3) yes . . .
C41 C42 C43 121.2(3) yes . . .
C38 C43 C42 121.1(3) yes . . .
C1 C2 H1 120.067 no . . .
C3 C2 H1 119.882 no . . .
C3 C4 H2 119.541 no . . .
C5 C4 H2 120.107 no . . .
C4 C5 H3 119.904 no . . .
C6 C5 H3 119.505 no . . .
C7 C8 H4 119.512 no . . .
C9 C8 H4 119.978 no . . .
C8 C9 H5 119.841 no . . .
C10 C9 H5 119.540 no . . .
C10 C11 H6 119.947 no . . .
C12 C11 H6 119.884 no . . .
N1 C13 H7 109.289 no . . .
N1 C13 H8 109.495 no . . .
N1 C13 H9 109.715 no . . .
H7 C13 H8 109.449 no . . .
H7 C13 H9 109.441 no . . .
H8 C13 H9 109.438 no . . .
C14 C15 H10 118.782 no . . .
C16 C15 H10 119.882 no . . .
C15 C16 H11 119.677 no . . .
C17 C16 H11 121.141 no . . .
C16 C17 H12 119.632 no . . .
C18 C17 H12 119.898 no . . .
C17 C18 H13 120.438 no . . .
C19 C18 H13 118.659 no . . .
C20 C21 H14 119.065 no . . .
C22 C21 H14 120.322 no . . .
C21 C22 H15 119.237 no . . .
C23 C22 H15 119.709 no . . .
C22 C23 H16 120.773 no . . .
C24 C23 H16 120.148 no . . .
C23 C24 H17 120.183 no . . .
C25 C24 H17 118.882 no . . .
C26 C27 H18 118.948 no . . .
C28 C27 H18 119.640 no . . .
C27 C28 H19 120.690 no . . .
C29 C28 H19 120.679 no . . .
C28 C29 H20 119.670 no . . .
C30 C29 H20 119.087 no . . .
C29 C30 H21 119.867 no . . .
C31 C30 H21 119.138 no . . .
C32 C33 H22 118.773 no . . .
C34 C33 H22 120.155 no . . .
C33 C34 H23 119.913 no . . .
C35 C34 H23 119.835 no . . .
C34 C35 H24 120.527 no . . .
C36 C35 H24 120.346 no . . .
C35 C36 H25 119.845 no . . .
C37 C36 H25 118.995 no . . .
C38 C39 H26 119.704 no . . .
C40 C39 H26 119.645 no . . .
C39 C40 H27 120.464 no . . .
C41 C40 H27 120.103 no . . .
C40 C41 H28 120.200 no . . .
C42 C41 H28 120.002 no . . .
C41 C42 H29 119.506 no . . .
C43 C42 H29 119.244 no . . .
C38 C43 H30 119.245 no . . .
C42 C43 H30 119.663 no . . .
C38 C44 H31 109.766 no . . .
C38 C44 H32 108.519 no . . .
C38 C44 H33 110.215 no . . .
H31 C44 H32 109.444 no . . .
H31 C44 H33 109.436 no . . .
H32 C44 H33 109.443 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 -36.88(14) no . . . .
C1 S1 C12 C11 148.41(12) no . . . .
C12 S1 C1 C2 -146.78(13) no . . . .
C12 S1 C1 C6 36.78(14) no . . . .
C14 S2 C25 C20 31.12(18) no . . . .
C14 S2 C25 C24 -153.62(16) no . . . .
C25 S2 C14 C15 153.38(14) no . . . .
C25 S2 C14 C19 -32.71(16) no . . . .
C26 S3 C37 C32 26.99(15) no . . . .
C26 S3 C37 C36 -157.83(12) no . . . .
C37 S3 C26 C27 156.69(14) no . . . .
C37 S3 C26 C31 -28.07(17) no . . . .
C6 N1 C7 C8 -142.85(16) no . . . .
C6 N1 C7 C12 38.9(3) no . . . .
C7 N1 C6 C1 -38.8(3) no . . . .
C7 N1 C6 C5 141.20(17) no . . . .
C13 N1 C6 C1 169.04(15) no . . . .
C13 N1 C6 C5 -10.9(3) no . . . .
C13 N1 C7 C8 9.3(3) no . . . .
C13 N1 C7 C12 -168.96(15) no . . . .
C3 N2 C19 C14 -173.55(14) no . . . .
C3 N2 C19 C18 5.9(3) no . . . .
C19 N2 C3 C2 -85.3(2) no . . . .
C19 N2 C3 C4 95.7(2) no . . . .
C3 N2 C20 C21 -7.3(3) no . . . .
C3 N2 C20 C25 171.94(16) no . . . .
C20 N2 C3 C2 75.5(3) no . . . .
C20 N2 C3 C4 -103.58(19) no . . . .
C19 N2 C20 C21 152.51(17) no . . . .
C19 N2 C20 C25 -28.3(3) no . . . .
C20 N2 C19 C14 26.6(3) no . . . .
C20 N2 C19 C18 -154.00(16) no . . . .
C10 N3 C31 C26 -174.16(16) no . . . .
C10 N3 C31 C30 3.6(3) no . . . .
C31 N3 C10 C9 100.84(18) no . . . .
C31 N3 C10 C11 -81.8(3) no . . . .
C10 N3 C32 C33 -4.6(3) no . . . .
C10 N3 C32 C37 172.92(13) no . . . .
C32 N3 C10 C9 -99.9(2) no . . . .
C32 N3 C10 C11 77.42(19) no . . . .
C31 N3 C32 C33 153.63(15) no . . . .
C31 N3 C32 C37 -28.9(3) no . . . .
C32 N3 C31 C26 27.8(3) no . . . .
C32 N3 C31 C30 -154.42(16) no . . . .
S1 C1 C2 C3 -175.58(12) no . . . .
S1 C1 C6 N1 -4.5(3) no . . . .
S1 C1 C6 C5 175.44(11) no . . . .
C2 C1 C6 N1 179.06(16) no . . . .
C2 C1 C6 C5 -1.0(3) no . . . .
C6 C1 C2 C3 0.8(3) no . . . .
C1 C2 C3 N2 -178.65(16) no . . . .
C1 C2 C3 C4 0.4(3) no . . . .
N2 C3 C4 C5 177.67(16) no . . . .
C2 C3 C4 C5 -1.4(3) no . . . .
C3 C4 C5 C6 1.2(3) no . . . .
C4 C5 C6 N1 179.93(16) no . . . .
C4 C5 C6 C1 -0.0(3) no . . . .
N1 C7 C8 C9 -176.53(15) no . . . .
N1 C7 C12 S1 4.5(3) no . . . .
N1 C7 C12 C11 179.22(14) no . . . .
C8 C7 C12 S1 -173.78(14) no . . . .
C8 C7 C12 C11 0.9(3) no . . . .
C12 C7 C8 C9 1.7(3) no . . . .
C7 C8 C9 C10 -2.4(3) no . . . .
C8 C9 C10 N3 177.65(16) no . . . .
C8 C9 C10 C11 0.3(3) no . . . .
N3 C10 C11 C12 -174.96(15) no . . . .
C9 C10 C11 C12 2.4(3) no . . . .
C10 C11 C12 S1 171.70(15) no . . . .
C10 C11 C12 C7 -3.0(3) no . . . .
S2 C14 C15 C16 169.45(15) no . . . .
S2 C14 C19 N2 8.5(3) no . . . .
S2 C14 C19 C18 -170.97(12) no . . . .
C15 C14 C19 N2 -177.67(17) no . . . .
C15 C14 C19 C18 2.9(3) no . . . .
C19 C14 C15 C16 -4.6(4) no . . . .
C14 C15 C16 C17 2.6(4) no . . . .
C15 C16 C17 C18 0.9(4) no . . . .
C16 C17 C18 C19 -2.5(4) no . . . .
C17 C18 C19 N2 -178.89(18) no . . . .
C17 C18 C19 C14 0.5(3) no . . . .
N2 C20 C21 C22 179.09(17) no . . . .
N2 C20 C25 S2 -5.6(3) no . . . .
N2 C20 C25 C24 179.25(17) no . . . .
C21 C20 C25 S2 173.64(18) no . . . .
C21 C20 C25 C24 -1.5(3) no . . . .
C25 C20 C21 C22 -0.1(4) no . . . .
C20 C21 C22 C23 1.1(4) no . . . .
C21 C22 C23 C24 -0.3(4) no . . . .
C22 C23 C24 C25 -1.4(4) no . . . .
C23 C24 C25 S2 -173.0(2) no . . . .
C23 C24 C25 C20 2.3(4) no . . . .
S3 C26 C27 C28 172.14(15) no . . . .
S3 C26 C31 N3 4.8(3) no . . . .
S3 C26 C31 C30 -173.09(13) no . . . .
C27 C26 C31 N3 179.94(18) no . . . .
C27 C26 C31 C30 2.1(3) no . . . .
C31 C26 C27 C28 -3.2(4) no . . . .
C26 C27 C28 C29 1.8(4) no . . . .
C27 C28 C29 C30 0.6(4) no . . . .
C28 C29 C30 C31 -1.7(4) no . . . .
C29 C30 C31 N3 -177.56(19) no . . . .
C29 C30 C31 C26 0.3(3) no . . . .
N3 C32 C33 C34 177.06(14) no . . . .
N3 C32 C37 S3 -2.9(3) no . . . .
N3 C32 C37 C36 -177.95(14) no . . . .
C33 C32 C37 S3 174.73(14) no . . . .
C33 C32 C37 C36 -0.3(3) no . . . .
C37 C32 C33 C34 -0.5(3) no . . . .
C32 C33 C34 C35 0.3(3) no . . . .
C33 C34 C35 C36 0.8(3) no . . . .
C34 C35 C36 C37 -1.7(3) no . . . .
C35 C36 C37 S3 -173.73(15) no . . . .
C35 C36 C37 C32 1.5(3) no . . . .
C39 C38 C43 C42 -0.9(3) no . . . .
C43 C38 C39 C40 0.8(3) no . . . .
C44 C38 C39 C40 178.39(17) no . . . .
C44 C38 C43 C42 -178.52(16) no . . . .
C38 C39 C40 C41 -0.3(3) no . . . .
C39 C40 C41 C42 -0.1(4) no . . . .
C40 C41 C42 C43 -0.0(4) no . . . .
C41 C42 C43 C38 0.6(3) 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 2.982(2) no . .
S2 N2 3.041(2) no . .
S3 N3 3.046(2) no . .
C1 C4 2.767(3) no . .
C1 C7 2.914(3) no . .
C2 C5 2.771(3) no . .
C2 C18 3.312(3) no . .
C2 C19 3.263(3) no . .
C2 C20 3.198(3) no . .
C2 C21 3.175(4) no . .
C3 C6 2.796(3) no . .
C3 C18 2.793(4) no . .
C3 C21 2.813(3) no . .
C4 C18 3.519(4) no . .
C4 C19 3.298(3) no . .
C4 C20 3.373(3) no . .
C5 C13 2.828(3) no . .
C6 C12 2.908(3) no . .
C7 C10 2.792(3) no . .
C8 C11 2.767(3) no . .
C8 C13 2.825(3) no . .
C9 C12 2.762(3) no . .
C9 C31 3.353(3) no . .
C9 C32 3.343(3) no . .
C9 C33 3.571(4) no . .
C10 C30 2.816(4) no . .
C10 C33 2.791(4) no . .
C11 C30 3.285(4) no . .
C11 C31 3.223(3) no . .
C11 C32 3.182(3) no . .
C11 C33 3.182(3) no . .
C14 C17 2.766(4) no . .
C14 C20 2.920(4) no . .
C15 C18 2.748(3) no . .
C16 C19 2.794(4) no . .
C19 C25 2.941(4) no . .
C20 C23 2.792(4) no . .
C21 C24 2.746(3) no . .
C22 C25 2.741(4) no . .
C26 C29 2.757(4) no . .
C26 C32 2.936(4) no . .
C27 C30 2.745(3) no . .
C28 C31 2.811(4) no . .
C31 C37 2.948(4) no . .
C32 C35 2.804(4) no . .
C33 C36 2.749(4) no . .
C34 C37 2.760(4) no . .
C38 C41 2.781(4) no . .
C39 C42 2.735(5) no . .
C40 C43 2.740(5) no . .
N1 C28 3.538(4) no . 1_455
C13 C15 3.514(4) no . 2_557
C13 C28 3.566(4) no . 1_455
C15 C13 3.514(4) no . 2_557
C16 C16 3.506(5) no . 2_547
C18 C36 3.545(4) no . 2_656
C19 C36 3.408(4) no . 2_656
C20 C35 3.426(4) no . 2_656
C21 C35 3.595(4) no . 2_656
C24 C37 3.549(4) no . 1_546
C27 C44 3.588(5) no . 2_756
C28 N1 3.538(4) no . 1_655
C28 C13 3.566(4) no . 1_655
C29 C38 3.585(4) no . .
C29 C39 3.508(4) no . .
C35 C20 3.426(4) no . 2_656
C35 C21 3.595(4) no . 2_656
C35 C35 3.448(3) no . 2_665
C35 C36 3.515(3) no . 2_665
C36 C18 3.545(4) no . 2_656
C36 C19 3.408(4) no . 2_656
C36 C35 3.515(3) no . 2_665
C37 C24 3.549(4) no . 1_564
C38 C29 3.585(4) no . .
C39 C29 3.508(4) no . .
C44 C27 3.588(5) no . 2_756
S1 H1 2.8247 no . .
S1 H6 2.8199 no . .
S2 H10 2.7847 no . .
S2 H17 2.7566 no . .
S3 H18 2.7674 no . .
S3 H25 2.7638 no . .
N1 H3 2.6227 no . .
N1 H4 2.6224 no . .
N2 H1 2.6430 no . .
N2 H2 2.5716 no . .
N2 H13 2.5933 no . .
N2 H14 2.6047 no . .
N3 H5 2.5853 no . .
N3 H6 2.6214 no . .
N3 H21 2.6225 no . .
N3 H22 2.6018 no . .
C1 H3 3.2407 no . .
C1 H13 3.5699 no . .
C1 H14 3.4260 no . .
C2 H2 3.2338 no . .
C2 H13 2.7439 no . .
C2 H14 2.5857 no . .
C3 H3 3.2386 no . .
C3 H13 2.4352 no . .
C3 H14 2.4617 no . .
C4 H1 3.2334 no . .
C4 H13 3.0845 no . .
C4 H14 3.2425 no . .
C5 H7 2.6363 no . .
C5 H8 2.8848 no . .
C6 H1 3.2575 no . .
C6 H2 3.2548 no . .
C6 H7 2.5773 no . .
C6 H8 2.7757 no . .
C6 H9 3.2366 no . .
C7 H5 3.2445 no . .
C7 H6 3.2563 no . .
C7 H7 3.2290 no . .
C7 H8 2.7871 no . .
C7 H9 2.5735 no . .
C8 H8 2.9141 no . .
C8 H9 2.6103 no . .
C9 H6 3.2264 no . .
C9 H21 3.1754 no . .
C9 H22 3.1375 no . .
C10 H4 3.2366 no . .
C10 H21 2.4738 no . .
C10 H22 2.4328 no . .
C11 H5 3.2253 no . .
C11 H21 2.7401 no . .
C11 H22 2.5963 no . .
C12 H4 3.2395 no . .
C12 H22 3.3612 no . .
C13 H3 2.4919 no . .
C13 H4 2.4900 no . .
C14 H11 3.2368 no . .
C14 H13 3.2356 no . .
C15 H12 3.2122 no . .
C16 H13 3.2347 no . .
C17 H10 3.2138 no . .
C18 H1 3.3652 no . .
C18 H11 3.2398 no . .
C19 H1 3.2773 no . .
C19 H2 3.3332 no . .
C19 H10 3.2430 no . .
C19 H12 3.2454 no . .
C20 H1 3.1656 no . .
C20 H2 3.4617 no . .
C20 H15 3.2359 no . .
C20 H17 3.2431 no . .
C21 H1 3.1315 no . .
C21 H16 3.2350 no . .
C22 H17 3.2035 no . .
C23 H14 3.2310 no . .
C24 H15 3.2008 no . .
C25 H14 3.2266 no . .
C25 H16 3.2247 no . .
C26 H19 3.2514 no . .
C26 H21 3.2347 no . .
C27 H20 3.2034 no . .
C28 H21 3.2304 no . .
C29 H18 3.2023 no . .
C30 H6 3.2580 no . .
C30 H19 3.2367 no . .
C31 H5 3.4152 no . .
C31 H6 3.1872 no . .
C31 H18 3.2510 no . .
C31 H20 3.2491 no . .
C32 H5 3.4303 no . .
C32 H6 3.1866 no . .
C32 H23 3.2552 no . .
C32 H25 3.2470 no . .
C33 H6 3.2298 no . .
C33 H24 3.2461 no . .
C34 H25 3.2129 no . .
C35 H22 3.2413 no . .
C36 H23 3.2125 no . .
C37 H22 3.2244 no . .
C37 H24 3.2399 no . .
C38 H27 3.2551 no . .
C38 H29 3.2279 no . .
C39 H28 3.2410 no . .
C39 H30 3.2100 no . .
C39 H31 2.5595 no . .
C39 H32 3.1166 no . .
C39 H33 3.1243 no . .
C40 H29 3.1970 no . .
C41 H26 3.2361 no . .
C41 H30 3.1959 no . .
C42 H27 3.1943 no . .
C43 H26 3.2116 no . .
C43 H28 3.2028 no . .
C43 H31 3.2792 no . .
C43 H32 2.7382 no . .
C43 H33 2.7430 no . .
C44 H26 2.6690 no . .
C44 H30 2.6440 no . .
H1 H13 2.9251 no . .
H1 H14 2.6647 no . .
H2 H3 2.3233 no . .
H2 H13 3.4376 no . .
H3 H7 2.1917 no . .
H3 H8 2.3856 no . .
H3 H9 3.4405 no . .
H4 H5 2.3127 no . .
H4 H7 3.4361 no . .
H4 H8 2.4178 no . .
H4 H9 2.1636 no . .
H5 H21 3.5450 no . .
H5 H22 3.5641 no . .
H6 H21 2.8390 no . .
H6 H22 2.7803 no . .
H10 H11 2.2988 no . .
H11 H12 2.3176 no . .
H12 H13 2.3177 no . .
H14 H15 2.3043 no . .
H15 H16 2.3062 no . .
H16 H17 2.3041 no . .
H18 H19 2.3105 no . .
H19 H20 2.3049 no . .
H20 H21 2.2956 no . .
H22 H23 2.3261 no . .
H23 H24 2.3116 no . .
H24 H25 2.3071 no . .
H26 H27 2.3255 no . .
H26 H31 2.3632 no . .
H26 H32 3.3106 no . .
H26 H33 3.3184 no . .
H27 H28 2.3177 no . .
H28 H29 2.2638 no . .
H29 H30 2.2877 no . .
H30 H31 3.5550 no . .
H30 H32 2.6800 no . .
H30 H33 2.6916 no . .
S1 H6 3.4242 no . 2_656
S1 H28 3.1489 no . .
S1 H29 3.2110 no . .
S1 H30 3.4867 no . 2_656
S1 H31 2.9600 no . 1_455
S1 H33 3.5423 no . 1_455
S2 H5 3.5945 no . 1_546
S2 H7 2.9095 no . 2_557
S2 H20 3.3616 no . 2_657
S3 H8 3.2939 no . 2_666
S3 H11 3.0321 no . 1_664
S3 H16 3.2212 no . 1_564
S3 H17 3.2663 no . 1_564
S3 H32 3.4414 no . 2_756
N1 H16 3.1056 no . 2_657
N1 H19 2.7455 no . 1_455
N1 H20 3.4686 no . 1_455
N2 H24 3.4289 no . 2_656
N2 H25 3.5033 no . 2_656
N2 H27 3.2253 no . 2_657
N3 H17 3.1549 no . 1_564
C1 H28 3.0801 no . .
C1 H31 2.7458 no . 1_455
C2 H28 3.1387 no . .
C2 H31 3.0042 no . 1_455
C3 H15 3.4436 no . 2_657
C4 H2 3.2081 no . 2_557
C4 H15 2.9660 no . 2_657
C4 H26 3.5156 no . 1_455
C4 H27 3.5553 no . 2_657
C5 H15 3.1068 no . 2_657
C5 H16 2.9782 no . 2_657
C5 H26 3.4435 no . 1_455
C6 H16 3.0285 no . 2_657
C6 H26 3.5958 no . 1_455
C6 H31 3.3200 no . 1_455
C7 H16 3.3386 no . 2_657
C7 H19 3.0408 no . 1_455
C8 H16 3.5814 no . 2_657
C9 H5 3.0779 no . 2_666
C10 H5 3.5993 no . 2_666
C11 H29 3.5240 no . .
C11 H29 3.4952 no . 2_656
C12 H19 3.5301 no . 1_455
C12 H28 3.3736 no . .
C13 H10 3.3061 no . 2_557
C13 H16 3.3170 no . 2_657
C13 H18 3.5046 no . 2_666
C13 H19 3.0023 no . 1_455
C13 H20 3.2815 no . 1_455
C14 H3 2.8858 no . 2_557
C14 H7 3.0700 no . 2_557
C14 H25 3.0071 no . 2_656
C15 H3 2.8922 no . 2_557
C15 H7 3.0517 no . 2_557
C15 H8 3.0824 no . 2_557
C15 H25 3.2529 no . 2_656
C16 H3 3.0084 no . 2_557
C16 H8 3.4864 no . 2_557
C16 H11 2.8897 no . 2_547
C16 H25 3.4534 no . 2_656
C17 H2 3.4359 no . 2_557
C17 H3 3.1423 no . 2_557
C17 H11 3.2979 no . 2_547
C17 H25 3.3599 no . 2_656
C18 H2 2.9892 no . 2_557
C18 H3 3.1928 no . 2_557
C18 H25 3.0505 no . 2_656
C18 H26 3.3074 no . 1_455
C19 H2 3.3628 no . 2_557
C19 H3 3.0761 no . 2_557
C19 H25 2.8703 no . 2_656
C20 H24 2.8623 no . 2_656
C20 H27 2.7772 no . 2_657
C21 H14 3.3851 no . 2_657
C21 H15 3.3022 no . 2_657
C21 H24 3.0801 no . 2_656
C21 H27 3.0370 no . 2_657
C21 H28 3.4812 no . .
C22 H14 3.1357 no . 2_657
C22 H24 3.4533 no . 2_656
C22 H27 3.5081 no . 2_657
C23 H8 3.5934 no . 2_657
C24 H24 3.3969 no . 2_656
C24 H27 3.5459 no . 2_657
C25 H24 3.0475 no . 2_656
C25 H27 3.0495 no . 2_657
C26 H4 2.9869 no . 2_666
C26 H8 3.3561 no . 2_666
C26 H32 2.7002 no . 2_756
C27 H4 3.1290 no . 2_666
C27 H8 3.1750 no . 2_666
C27 H9 3.2730 no . 2_666
C27 H30 3.2027 no . 2_756
C27 H32 2.7373 no . 2_756
C28 H4 3.3004 no . 2_666
C28 H7 3.4778 no . 1_655
C28 H9 3.1668 no . 1_655
C28 H9 3.4665 no . 2_666
C28 H30 3.1313 no . 2_756
C28 H32 3.3133 no . 2_756
C28 H33 3.5407 no . .
C29 H4 3.3388 no . 2_666
C29 H7 3.2665 no . 1_655
C29 H9 3.5259 no . 1_655
C29 H26 3.5836 no . .
C29 H33 3.5246 no . .
C30 H4 3.2485 no . 2_666
C30 H5 3.1667 no . 2_666
C31 H4 3.0811 no . 2_666
C31 H5 3.4735 no . 2_666
C31 H32 3.2071 no . 2_756
C32 H1 3.5759 no . 2_656
C32 H17 3.1094 no . 1_564
C33 H1 3.4135 no . 2_656
C33 H29 3.1640 no . 2_656
C34 H1 3.1079 no . 2_656
C34 H29 3.4499 no . 2_656
C35 H1 2.9474 no . 2_656
C35 H24 3.1301 no . 2_665
C35 H25 3.2625 no . 2_665
C36 H1 3.0845 no . 2_656
C36 H24 2.9953 no . 2_665
C37 H1 3.4096 no . 2_656
C37 H17 3.1421 no . 1_564
C38 H12 3.5357 no . 1_655
C38 H13 3.3354 no . 1_655
C38 H20 3.2298 no . .
C38 H33 3.4549 no . 2_756
C39 H2 3.5139 no . 2_657
C39 H12 3.4121 no . 1_655
C39 H13 2.9966 no . 1_655
C39 H20 2.8692 no . .
C40 H2 3.5444 no . 2_657
C40 H15 3.4307 no . .
C40 H20 3.4379 no . .
C40 H21 3.4406 no . .
C41 H6 3.5656 no . .
C41 H14 3.3572 no . .
C41 H21 3.4597 no . .
C41 H23 3.5074 no . 2_656
C42 H6 3.1616 no . .
C42 H22 3.3246 no . 2_656
C42 H23 3.3167 no . 2_656
C43 H18 3.5235 no . 2_756
C43 H33 3.1650 no . 2_756
C44 H13 3.2536 no . 1_655
C44 H20 3.5903 no . .
C44 H30 3.5266 no . 2_756
C44 H33 3.1319 no . 2_756
H1 C32 3.5759 no . 2_656
H1 C33 3.4135 no . 2_656
H1 C34 3.1079 no . 2_656
H1 C35 2.9474 no . 2_656
H1 C36 3.0845 no . 2_656
H1 C37 3.4096 no . 2_656
H1 H23 3.5264 no . 2_656
H1 H24 3.2968 no . 2_656
H1 H25 3.4862 no . 2_656
H1 H28 3.0275 no . .
H1 H31 3.2048 no . 1_455
H2 C4 3.2081 no . 2_557
H2 C17 3.4359 no . 2_557
H2 C18 2.9892 no . 2_557
H2 C19 3.3628 no . 2_557
H2 C39 3.5139 no . 2_657
H2 C40 3.5444 no . 2_657
H2 H2 2.7930 no . 2_557
H2 H13 2.9754 no . 2_557
H2 H15 3.0900 no . 2_657
H2 H26 3.0092 no . 2_657
H2 H27 3.0713 no . 2_657
H3 C14 2.8858 no . 2_557
H3 C15 2.8922 no . 2_557
H3 C16 3.0084 no . 2_557
H3 C17 3.1423 no . 2_557
H3 C18 3.1928 no . 2_557
H3 C19 3.0761 no . 2_557
H3 H10 3.3756 no . 2_557
H3 H11 3.5160 no . 2_557
H3 H15 3.3091 no . 2_657
H3 H16 2.9080 no . 2_657
H4 C26 2.9869 no . 2_666
H4 C27 3.1290 no . 2_666
H4 C28 3.3004 no . 2_666
H4 C29 3.3388 no . 2_666
H4 C30 3.2485 no . 2_666
H4 C31 3.0811 no . 2_666
H4 H16 3.4973 no . 2_657
H4 H17 3.5925 no . 2_657
H5 S2 3.5945 no . 1_564
H5 C9 3.0779 no . 2_666
H5 C10 3.5993 no . 2_666
H5 C30 3.1667 no . 2_666
H5 C31 3.4735 no . 2_666
H5 H5 2.6669 no . 2_666
H5 H17 2.9475 no . 1_564
H5 H21 3.0773 no . 2_666
H6 S1 3.4242 no . 2_656
H6 C41 3.5656 no . .
H6 C42 3.1616 no . .
H6 H28 3.5829 no . .
H6 H29 2.8804 no . .
H6 H29 3.1709 no . 2_656
H7 S2 2.9095 no . 2_557
H7 C14 3.0700 no . 2_557
H7 C15 3.0517 no . 2_557
H7 C28 3.4778 no . 1_455
H7 C29 3.2665 no . 1_455
H7 H10 2.9536 no . 2_557
H7 H19 3.1075 no . 1_455
H7 H20 2.6829 no . 1_455
H8 S3 3.2939 no . 2_666
H8 C15 3.0824 no . 2_557
H8 C16 3.4864 no . 2_557
H8 C23 3.5934 no . 2_657
H8 C26 3.3561 no . 2_666
H8 C27 3.1750 no . 2_666
H8 H10 2.8654 no . 2_557
H8 H11 3.5288 no . 2_557
H8 H16 2.6693 no . 2_657
H8 H18 2.9832 no . 2_666
H9 C27 3.2730 no . 2_666
H9 C28 3.1668 no . 1_455
H9 C28 3.4665 no . 2_666
H9 C29 3.5259 no . 1_455
H9 H9 3.2309 no . 2_566
H9 H18 3.2280 no . 2_666
H9 H19 2.6608 no . 1_455
H9 H19 3.5488 no . 2_666
H9 H20 3.3277 no . 1_455
H10 C13 3.3061 no . 2_557
H10 H3 3.3756 no . 2_557
H10 H7 2.9536 no . 2_557
H10 H8 2.8654 no . 2_557
H10 H18 2.8053 no . 1_446
H10 H23 3.2670 no . 1_546
H11 S3 3.0321 no . 1_446
H11 C16 2.8897 no . 2_547
H11 C17 3.2979 no . 2_547
H11 H3 3.5160 no . 2_557
H11 H8 3.5288 no . 2_557
H11 H11 2.4781 no . 2_547
H11 H12 3.2292 no . 2_547
H12 C38 3.5357 no . 1_455
H12 C39 3.4121 no . 1_455
H12 H11 3.2292 no . 2_547
H12 H26 3.5588 no . 1_455
H13 C38 3.3354 no . 1_455
H13 C39 2.9966 no . 1_455
H13 C44 3.2536 no . 1_455
H13 H2 2.9754 no . 2_557
H13 H25 3.4818 no . 2_656
H13 H26 2.5421 no . 1_455
H13 H31 2.7659 no . 1_455
H13 H32 3.2389 no . 1_455
H14 C21 3.3851 no . 2_657
H14 C22 3.1357 no . 2_657
H14 C41 3.3572 no . .
H14 H14 3.2558 no . 2_657
H14 H15 2.8100 no . 2_657
H14 H24 3.5017 no . 2_656
H14 H27 3.4064 no . .
H14 H27 3.3884 no . 2_657
H14 H28 2.7037 no . .
H15 C3 3.4436 no . 2_657
H15 C4 2.9660 no . 2_657
H15 C5 3.1068 no . 2_657
H15 C21 3.3022 no . 2_657
H15 C40 3.4307 no . .
H15 H2 3.0900 no . 2_657
H15 H3 3.3091 no . 2_657
H15 H14 2.8100 no . 2_657
H15 H27 2.9992 no . .
H16 S3 3.2212 no . 1_546
H16 N1 3.1056 no . 2_657
H16 C5 2.9782 no . 2_657
H16 C6 3.0285 no . 2_657
H16 C7 3.3386 no . 2_657
H16 C8 3.5814 no . 2_657
H16 C13 3.3170 no . 2_657
H16 H3 2.9080 no . 2_657
H16 H4 3.4973 no . 2_657
H16 H8 2.6693 no . 2_657
H17 S3 3.2663 no . 1_546
H17 N3 3.1549 no . 1_546
H17 C32 3.1094 no . 1_546
H17 C37 3.1421 no . 1_546
H17 H4 3.5925 no . 2_657
H17 H5 2.9475 no . 1_546
H18 C13 3.5046 no . 2_666
H18 C43 3.5235 no . 2_756
H18 H8 2.9832 no . 2_666
H18 H9 3.2280 no . 2_666
H18 H10 2.8053 no . 1_664
H18 H30 3.0347 no . 2_756
H18 H32 2.9652 no . 2_756
H19 N1 2.7455 no . 1_655
H19 C7 3.0408 no . 1_655
H19 C12 3.5301 no . 1_655
H19 C13 3.0023 no . 1_655
H19 H7 3.1075 no . 1_655
H19 H9 2.6608 no . 1_655
H19 H9 3.5488 no . 2_666
H19 H30 2.9224 no . 2_756
H19 H33 3.5017 no . .
H20 S2 3.3616 no . 2_657
H20 N1 3.4686 no . 1_655
H20 C13 3.2815 no . 1_655
H20 C38 3.2298 no . .
H20 C39 2.8692 no . .
H20 C40 3.4379 no . .
H20 C44 3.5903 no . .
H20 H7 2.6829 no . 1_655
H20 H9 3.3277 no . 1_655
H20 H26 2.7950 no . .
H20 H31 3.4483 no . .
H20 H33 3.4672 no . .
H21 C40 3.4406 no . .
H21 C41 3.4597 no . .
H21 H5 3.0773 no . 2_666
H22 C42 3.3246 no . 2_656
H22 H29 2.6864 no . 2_656
H23 C41 3.5074 no . 2_656
H23 C42 3.3167 no . 2_656
H23 H1 3.5264 no . 2_656
H23 H10 3.2670 no . 1_564
H23 H28 3.5560 no . 2_656
H23 H29 3.2176 no . 2_656
H24 N2 3.4289 no . 2_656
H24 C20 2.8623 no . 2_656
H24 C21 3.0801 no . 2_656
H24 C22 3.4533 no . 2_656
H24 C24 3.3969 no . 2_656
H24 C25 3.0475 no . 2_656
H24 C35 3.1301 no . 2_665
H24 C36 2.9953 no . 2_665
H24 H1 3.2968 no . 2_656
H24 H14 3.5017 no . 2_656
H24 H24 3.0717 no . 2_665
H24 H25 2.8495 no . 2_665
H25 N2 3.5033 no . 2_656
H25 C14 3.0071 no . 2_656
H25 C15 3.2529 no . 2_656
H25 C16 3.4534 no . 2_656
H25 C17 3.3599 no . 2_656
H25 C18 3.0505 no . 2_656
H25 C19 2.8703 no . 2_656
H25 C35 3.2625 no . 2_665
H25 H1 3.4862 no . 2_656
H25 H13 3.4818 no . 2_656
H25 H24 2.8495 no . 2_665
H26 C4 3.5156 no . 1_655
H26 C5 3.4435 no . 1_655
H26 C6 3.5958 no . 1_655
H26 C18 3.3074 no . 1_655
H26 C29 3.5836 no . .
H26 H2 3.0092 no . 2_657
H26 H12 3.5588 no . 1_655
H26 H13 2.5421 no . 1_655
H26 H20 2.7950 no . .
H27 N2 3.2253 no . 2_657
H27 C4 3.5553 no . 2_657
H27 C20 2.7772 no . 2_657
H27 C21 3.0370 no . 2_657
H27 C22 3.5081 no . 2_657
H27 C24 3.5459 no . 2_657
H27 C25 3.0495 no . 2_657
H27 H2 3.0713 no . 2_657
H27 H14 3.4064 no . .
H27 H14 3.3884 no . 2_657
H27 H15 2.9992 no . .
H28 S1 3.1489 no . .
H28 C1 3.0801 no . .
H28 C2 3.1387 no . .
H28 C12 3.3736 no . .
H28 C21 3.4812 no . .
H28 H1 3.0275 no . .
H28 H6 3.5829 no . .
H28 H14 2.7037 no . .
H28 H23 3.5560 no . 2_656
H29 S1 3.2110 no . .
H29 C11 3.5240 no . .
H29 C11 3.4952 no . 2_656
H29 C33 3.1640 no . 2_656
H29 C34 3.4499 no . 2_656
H29 H6 2.8804 no . .
H29 H6 3.1709 no . 2_656
H29 H22 2.6864 no . 2_656
H29 H23 3.2176 no . 2_656
H30 S1 3.4867 no . 2_656
H30 C27 3.2027 no . 2_756
H30 C28 3.1313 no . 2_756
H30 C44 3.5266 no . 2_756
H30 H18 3.0347 no . 2_756
H30 H19 2.9224 no . 2_756
H30 H33 2.6332 no . 2_756
H31 S1 2.9600 no . 1_655
H31 C1 2.7458 no . 1_655
H31 C2 3.0042 no . 1_655
H31 C6 3.3200 no . 1_655
H31 H1 3.2048 no . 1_655
H31 H13 2.7659 no . 1_655
H31 H20 3.4483 no . .
H32 S3 3.4414 no . 2_756
H32 C26 2.7002 no . 2_756
H32 C27 2.7373 no . 2_756
H32 C28 3.3133 no . 2_756
H32 C31 3.2071 no . 2_756
H32 H13 3.2389 no . 1_655
H32 H18 2.9652 no . 2_756
H32 H33 3.4132 no . 2_756
H33 S1 3.5423 no . 1_655
H33 C28 3.5407 no . .
H33 C29 3.5246 no . .
H33 C38 3.4549 no . 2_756
H33 C43 3.1650 no . 2_756
H33 C44 3.1319 no . 2_756
H33 H19 3.5017 no . .
H33 H20 3.4672 no . .
H33 H30 2.6332 no . 2_756
H33 H32 3.4132 no . 2_756
H33 H33 2.3411 no . 2_756

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

#==============================================================================
# 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_1d_PTZ_DPA2
_database_code_depnum_ccdc_archive 'CCDC 1572175'
_audit_update_record             
;
2017-09-01 deposited with the CCDC.
2017-12-05 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C37 H29 N3 S'
_chemical_formula_moiety         'C37 H29 N3 S'
_chemical_formula_weight         547.72
_chemical_melting_point          ?
_chemical_absolute_configuration ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'A e a 2'
_symmetry_space_group_name_Hall  'A 2 -2ac'
_symmetry_Int_Tables_number      41
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,+Z
3 1/2+X,1/2-Y,+Z
4 -X,-Y,+Z
5 +X,1/2+Y,1/2+Z
6 1/2-X,+Y,1/2+Z
7 1/2+X,-Y,1/2+Z
8 -X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   21.784(11)
_cell_length_b                   27.581(14)
_cell_length_c                   9.343(5)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     5613(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6641
_cell_measurement_theta_min      4.02
_cell_measurement_theta_max      27.48
_cell_measurement_temperature    150(2)
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2304.00
_exptl_absorpt_coefficient_mu    0.147
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.911
_exptl_absorpt_correction_T_max  0.999

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

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            28364
_diffrn_reflns_av_R_equivalents  0.0734
_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_full        27.43
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       11
_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), goodness of fit (S) and R-factor (gt) are 
    based on F, with F set to zero for negative F. The threshold expression of
    F > 2.0 sigma(F) is used only for calculating R-factor (gt).
;
_reflns_number_total             6315
_reflns_number_gt                5109
_reflns_threshold_expression     F>2.0σ(F)
_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0538
_refine_ls_wR_factor_ref         0.0646
_refine_ls_number_restraints     ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         6315
_refine_ls_number_parameters     399
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w = 1/[0.0010Fo² + 1.0000σ(Fo²)]'
_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         0.665
_refine_diff_density_min         -0.614
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?

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)
;

#==============================================================================
# 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 0.04982(3) 0.13828(2) -0.09403(10) 0.02693(18) Uani 1.0 8 d . . .
N1 N -0.00122(9) 0.22484(8) 0.0563(3) 0.0232(6) Uani 1.0 8 d . . .
N2 N -0.08620(11) 0.04472(8) 0.2671(3) 0.0285(7) Uani 1.0 8 d . . .
N3 N 0.25092(9) 0.23881(7) -0.0850(3) 0.0250(6) Uani 1.0 8 d . . .
C1 C -0.00113(11) 0.13655(9) 0.0519(3) 0.0223(7) Uani 1.0 8 d . . .
C2 C -0.02181(12) 0.09211(10) 0.1048(4) 0.0253(8) Uani 1.0 8 d . . .
C3 C -0.06519(12) 0.09070(10) 0.2138(4) 0.0261(8) Uani 1.0 8 d . . .
C4 C -0.08602(12) 0.13358(10) 0.2721(4) 0.0279(8) Uani 1.0 8 d . . .
C5 C -0.06461(12) 0.17778(10) 0.2238(4) 0.0268(8) Uani 1.0 8 d . . .
C6 C -0.02252(11) 0.18006(9) 0.1108(3) 0.0215(7) Uani 1.0 8 d . . .
C7 C 0.06232(12) 0.22817(9) 0.0254(3) 0.0210(7) Uani 1.0 8 d . . .
C8 C 0.09669(12) 0.26973(9) 0.0570(3) 0.0218(7) Uani 1.0 8 d . . .
C9 C 0.15785(11) 0.27293(9) 0.0204(3) 0.0222(7) Uani 1.0 8 d . . .
C10 C 0.18765(12) 0.23451(10) -0.0458(3) 0.0245(7) Uani 1.0 8 d . . .
C11 C 0.15494(12) 0.19248(10) -0.0745(4) 0.0241(7) Uani 1.0 8 d . . .
C12 C 0.09276(12) 0.18987(10) -0.0411(3) 0.0223(7) Uani 1.0 8 d . . .
C13 C -0.03120(13) 0.26858(10) 0.1051(4) 0.0307(8) Uani 1.0 8 d . . .
C14 C -0.12405(13) 0.01602(10) 0.1762(4) 0.0270(8) Uani 1.0 8 d . . .
C15 C -0.16048(12) 0.03740(11) 0.0712(4) 0.0306(8) Uani 1.0 8 d . . .
C16 C -0.19823(14) 0.00946(11) -0.0138(4) 0.0342(9) Uani 1.0 8 d . . .
C17 C -0.20051(15) -0.04019(12) 0.0027(4) 0.0398(10) Uani 1.0 8 d . . .
C18 C -0.16352(15) -0.06190(11) 0.1050(4) 0.0396(10) Uani 1.0 8 d . . .
C19 C -0.12531(14) -0.03420(10) 0.1902(4) 0.0310(8) Uani 1.0 8 d . . .
C20 C -0.08495(12) 0.03771(9) 0.4169(4) 0.0253(7) Uani 1.0 8 d . . .
C21 C -0.03780(14) 0.05829(12) 0.4972(4) 0.0356(9) Uani 1.0 8 d . . .
C22 C -0.03599(16) 0.05297(12) 0.6438(4) 0.0407(10) Uani 1.0 8 d . . .
C23 C -0.08028(16) 0.02649(11) 0.7141(4) 0.0397(10) Uani 1.0 8 d . . .
C24 C -0.12692(16) 0.00569(11) 0.6363(4) 0.0364(10) Uani 1.0 8 d . . .
C25 C -0.13021(14) 0.01139(10) 0.4895(4) 0.0304(9) Uani 1.0 8 d . . .
C26 C 0.29185(12) 0.19964(9) -0.0573(3) 0.0238(7) Uani 1.0 8 d . . .
C27 C 0.28426(12) 0.16999(10) 0.0606(4) 0.0268(8) Uani 1.0 8 d . . .
C28 C 0.32411(14) 0.13155(10) 0.0845(4) 0.0293(8) Uani 1.0 8 d . . .
C29 C 0.37244(13) 0.12291(11) -0.0074(4) 0.0301(8) Uani 1.0 8 d . . .
C30 C 0.38060(12) 0.15261(10) -0.1244(4) 0.0280(8) Uani 1.0 8 d . . .
C31 C 0.34087(12) 0.19028(10) -0.1512(4) 0.0252(8) Uani 1.0 8 d . . .
C32 C 0.27225(12) 0.28384(10) -0.1387(3) 0.0240(7) Uani 1.0 8 d . . .
C33 C 0.23578(12) 0.31041(10) -0.2309(4) 0.0284(8) Uani 1.0 8 d . . .
C34 C 0.25464(15) 0.35507(10) -0.2808(4) 0.0338(9) Uani 1.0 8 d . . .
C35 C 0.31181(14) 0.37342(10) -0.2423(4) 0.0366(9) Uani 1.0 8 d . . .
C36 C 0.34853(14) 0.34647(11) -0.1522(4) 0.0346(9) Uani 1.0 8 d . . .
C37 C 0.32923(12) 0.30221(10) -0.0998(4) 0.0269(7) Uani 1.0 8 d . . .
H1 H -0.0061 0.0633 0.0682 0.0302 Uiso 1.0 8 calc R . .
H2 H -0.1146 0.1325 0.3459 0.0336 Uiso 1.0 8 calc R . .
H3 H -0.0786 0.2063 0.2655 0.0321 Uiso 1.0 8 calc R . .
H4 H 0.0777 0.2955 0.1036 0.0260 Uiso 1.0 8 calc R . .
H5 H 0.1795 0.3012 0.0399 0.0264 Uiso 1.0 8 calc R . .
H6 H 0.1743 0.1659 -0.1161 0.0285 Uiso 1.0 8 calc R . .
H7 H -0.0747 0.2634 0.1104 0.0369 Uiso 1.0 8 calc R . .
H8 H -0.0159 0.2767 0.1984 0.0368 Uiso 1.0 8 calc R . .
H9 H -0.0228 0.2947 0.0401 0.0369 Uiso 1.0 8 calc R . .
H10 H -0.1590 0.0708 0.0577 0.0365 Uiso 1.0 8 calc R . .
H11 H -0.2226 0.0243 -0.0829 0.0411 Uiso 1.0 8 calc R . .
H12 H -0.2267 -0.0586 -0.0541 0.0477 Uiso 1.0 8 calc R . .
H13 H -0.1644 -0.0954 0.1159 0.0475 Uiso 1.0 8 calc R . .
H14 H -0.1002 -0.0489 0.2579 0.0370 Uiso 1.0 8 calc R . .
H15 H -0.0071 0.0755 0.4503 0.0426 Uiso 1.0 8 calc R . .
H16 H -0.0050 0.0678 0.6963 0.0489 Uiso 1.0 8 calc R . .
H17 H -0.0785 0.0222 0.8127 0.0476 Uiso 1.0 8 calc R . .
H18 H -0.1568 -0.0125 0.6831 0.0438 Uiso 1.0 8 calc R . .
H19 H -0.1625 -0.0022 0.4382 0.0365 Uiso 1.0 8 calc R . .
H20 H 0.2524 0.1760 0.1244 0.0322 Uiso 1.0 8 calc R . .
H21 H 0.3183 0.1114 0.1630 0.0353 Uiso 1.0 8 calc R . .
H22 H 0.3995 0.0974 0.0093 0.0359 Uiso 1.0 8 calc R . .
H23 H 0.4131 0.1469 -0.1868 0.0336 Uiso 1.0 8 calc R . .
H24 H 0.3467 0.2100 -0.2308 0.0302 Uiso 1.0 8 calc R . .
H25 H 0.1980 0.2980 -0.2593 0.0339 Uiso 1.0 8 calc R . .
H26 H 0.2291 0.3729 -0.3408 0.0409 Uiso 1.0 8 calc R . .
H27 H 0.3250 0.4032 -0.2773 0.0439 Uiso 1.0 8 calc R . .
H28 H 0.3868 0.3583 -0.1254 0.0414 Uiso 1.0 8 calc R . .
H29 H 0.3545 0.2842 -0.0397 0.0322 Uiso 1.0 8 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_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(3) yes . .
S1 C12 1.773(3) yes . .
N1 C6 1.414(4) yes . .
N1 C7 1.417(4) yes . .
N1 C13 1.446(4) yes . .
N2 C3 1.437(4) yes . .
N2 C14 1.424(4) yes . .
N2 C20 1.413(4) yes . .
N3 C10 1.431(4) yes . .
N3 C26 1.424(4) yes . .
N3 C32 1.418(4) yes . .
C1 C2 1.396(4) yes . .
C1 C6 1.400(4) yes . .
C2 C3 1.390(5) yes . .
C3 C4 1.379(4) yes . .
C4 C5 1.381(4) yes . .
C5 C6 1.400(4) yes . .
C7 C8 1.401(4) yes . .
C7 C12 1.393(4) yes . .
C8 C9 1.378(4) yes . .
C9 C10 1.388(4) yes . .
C10 C11 1.387(4) yes . .
C11 C12 1.392(4) yes . .
C14 C15 1.393(5) yes . .
C14 C19 1.392(4) yes . .
C15 C16 1.379(5) yes . .
C16 C17 1.379(5) yes . .
C17 C18 1.386(5) yes . .
C18 C19 1.382(5) yes . .
C20 C21 1.393(5) yes . .
C20 C25 1.400(4) yes . .
C21 C22 1.378(5) yes . .
C22 C23 1.377(5) yes . .
C23 C24 1.375(5) yes . .
C24 C25 1.383(5) yes . .
C26 C27 1.382(4) yes . .
C26 C31 1.406(4) yes . .
C27 C28 1.388(4) yes . .
C28 C29 1.379(5) yes . .
C29 C30 1.377(5) yes . .
C30 C31 1.375(4) yes . .
C32 C33 1.383(4) yes . .
C32 C37 1.389(4) yes . .
C33 C34 1.380(4) yes . .
C34 C35 1.392(5) yes . .
C35 C36 1.379(5) yes . .
C36 C37 1.381(5) yes . .
C2 H1 0.930 no . .
C4 H2 0.930 no . .
C5 H3 0.930 no . .
C8 H4 0.930 no . .
C9 H5 0.930 no . .
C11 H6 0.930 no . .
C13 H7 0.960 no . .
C13 H8 0.960 no . .
C13 H9 0.960 no . .
C15 H10 0.930 no . .
C16 H11 0.930 no . .
C17 H12 0.930 no . .
C18 H13 0.930 no . .
C19 H14 0.930 no . .
C21 H15 0.930 no . .
C22 H16 0.930 no . .
C23 H17 0.930 no . .
C24 H18 0.930 no . .
C25 H19 0.930 no . .
C27 H20 0.930 no . .
C28 H21 0.930 no . .
C29 H22 0.930 no . .
C30 H23 0.930 no . .
C31 H24 0.930 no . .
C33 H25 0.930 no . .
C34 H26 0.930 no . .
C35 H27 0.930 no . .
C36 H28 0.930 no . .
C37 H29 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
C1 S1 C12 97.95(13) yes . . .
C6 N1 C7 116.8(2) yes . . .
C6 N1 C13 117.8(3) yes . . .
C7 N1 C13 116.8(2) yes . . .
C3 N2 C14 117.9(3) yes . . .
C3 N2 C20 117.2(3) yes . . .
C14 N2 C20 121.7(3) yes . . .
C10 N3 C26 119.6(3) yes . . .
C10 N3 C32 118.6(2) yes . . .
C26 N3 C32 121.6(2) yes . . .
S1 C1 C2 120.1(2) yes . . .
S1 C1 C6 119.4(2) yes . . .
C2 C1 C6 120.4(3) yes . . .
C1 C2 C3 120.2(3) yes . . .
N2 C3 C2 119.7(3) yes . . .
N2 C3 C4 121.0(3) yes . . .
C2 C3 C4 119.3(3) yes . . .
C3 C4 C5 121.1(3) yes . . .
C4 C5 C6 120.5(3) yes . . .
N1 C6 C1 119.9(3) yes . . .
N1 C6 C5 121.7(3) yes . . .
C1 C6 C5 118.4(3) yes . . .
N1 C7 C8 122.2(3) yes . . .
N1 C7 C12 120.4(3) yes . . .
C8 C7 C12 117.4(3) yes . . .
C7 C8 C9 121.1(3) yes . . .
C8 C9 C10 120.9(3) yes . . .
N3 C10 C9 120.1(3) yes . . .
N3 C10 C11 121.0(3) yes . . .
C9 C10 C11 118.9(3) yes . . .
C10 C11 C12 120.0(3) yes . . .
S1 C12 C7 118.8(2) yes . . .
S1 C12 C11 119.5(2) yes . . .
C7 C12 C11 121.6(3) yes . . .
N2 C14 C15 121.0(3) yes . . .
N2 C14 C19 120.6(3) yes . . .
C15 C14 C19 118.4(3) yes . . .
C14 C15 C16 120.6(3) yes . . .
C15 C16 C17 120.8(3) yes . . .
C16 C17 C18 119.0(3) yes . . .
C17 C18 C19 120.6(3) yes . . .
C14 C19 C18 120.5(3) yes . . .
N2 C20 C21 119.5(3) yes . . .
N2 C20 C25 122.5(3) yes . . .
C21 C20 C25 118.0(3) yes . . .
C20 C21 C22 120.9(3) yes . . .
C21 C22 C23 120.7(4) yes . . .
C22 C23 C24 119.2(4) yes . . .
C23 C24 C25 121.0(3) yes . . .
C20 C25 C24 120.2(3) yes . . .
N3 C26 C27 121.2(3) yes . . .
N3 C26 C31 120.1(3) yes . . .
C27 C26 C31 118.6(3) yes . . .
C26 C27 C28 120.4(3) yes . . .
C27 C28 C29 120.6(3) yes . . .
C28 C29 C30 119.3(3) yes . . .
C29 C30 C31 120.8(3) yes . . .
C26 C31 C30 120.2(3) yes . . .
N3 C32 C33 119.8(3) yes . . .
N3 C32 C37 121.3(3) yes . . .
C33 C32 C37 118.9(3) yes . . .
C32 C33 C34 120.9(3) yes . . .
C33 C34 C35 120.3(3) yes . . .
C34 C35 C36 118.7(3) yes . . .
C35 C36 C37 121.1(3) yes . . .
C32 C37 C36 120.1(3) yes . . .
C1 C2 H1 120.044 no . . .
C3 C2 H1 119.726 no . . .
C3 C4 H2 119.010 no . . .
C5 C4 H2 119.870 no . . .
C4 C5 H3 119.975 no . . .
C6 C5 H3 119.526 no . . .
C7 C8 H4 119.003 no . . .
C9 C8 H4 119.882 no . . .
C8 C9 H5 119.640 no . . .
C10 C9 H5 119.443 no . . .
C10 C11 H6 120.367 no . . .
C12 C11 H6 119.641 no . . .
N1 C13 H7 109.702 no . . .
N1 C13 H8 108.957 no . . .
N1 C13 H9 109.835 no . . .
H7 C13 H8 109.441 no . . .
H7 C13 H9 109.448 no . . .
H8 C13 H9 109.443 no . . .
C14 C15 H10 119.680 no . . .
C16 C15 H10 119.718 no . . .
C15 C16 H11 119.624 no . . .
C17 C16 H11 119.580 no . . .
C16 C17 H12 119.960 no . . .
C18 C17 H12 121.007 no . . .
C17 C18 H13 119.504 no . . .
C19 C18 H13 119.937 no . . .
C14 C19 H14 119.146 no . . .
C18 C19 H14 120.320 no . . .
C20 C21 H15 118.990 no . . .
C22 C21 H15 120.147 no . . .
C21 C22 H16 119.842 no . . .
C23 C22 H16 119.444 no . . .
C22 C23 H17 120.741 no . . .
C24 C23 H17 120.099 no . . .
C23 C24 H18 119.581 no . . .
C25 C24 H18 119.399 no . . .
C20 C25 H19 119.481 no . . .
C24 C25 H19 120.302 no . . .
C26 C27 H20 119.687 no . . .
C28 C27 H20 119.956 no . . .
C27 C28 H21 119.914 no . . .
C29 C28 H21 119.493 no . . .
C28 C29 H22 120.570 no . . .
C30 C29 H22 120.103 no . . .
C29 C30 H23 119.667 no . . .
C31 C30 H23 119.499 no . . .
C26 C31 H24 119.679 no . . .
C30 C31 H24 120.086 no . . .
C32 C33 H25 119.410 no . . .
C34 C33 H25 119.739 no . . .
C33 C34 H26 119.890 no . . .
C35 C34 H26 119.845 no . . .
C34 C35 H27 120.467 no . . .
C36 C35 H27 120.791 no . . .
C35 C36 H28 119.771 no . . .
C37 C36 H28 119.141 no . . .
C32 C37 H29 119.460 no . . .
C36 C37 H29 120.389 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 -37.1(2) no . . . .
C1 S1 C12 C11 146.80(19) no . . . .
C12 S1 C1 C2 -145.55(19) no . . . .
C12 S1 C1 C6 36.9(2) no . . . .
C6 N1 C7 C8 -139.5(3) no . . . .
C6 N1 C7 C12 41.8(4) no . . . .
C7 N1 C6 C1 -42.2(4) no . . . .
C7 N1 C6 C5 137.4(3) no . . . .
C13 N1 C6 C1 170.9(3) no . . . .
C13 N1 C6 C5 -9.5(4) no . . . .
C13 N1 C7 C8 7.8(4) no . . . .
C13 N1 C7 C12 -170.9(3) no . . . .
C3 N2 C14 C15 -26.6(4) no . . . .
C3 N2 C14 C19 153.2(3) no . . . .
C14 N2 C3 C2 -70.2(4) no . . . .
C14 N2 C3 C4 111.7(3) no . . . .
C3 N2 C20 C21 -35.1(4) no . . . .
C3 N2 C20 C25 143.6(3) no . . . .
C20 N2 C3 C2 129.4(3) no . . . .
C20 N2 C3 C4 -48.7(4) no . . . .
C14 N2 C20 C21 165.2(3) no . . . .
C14 N2 C20 C25 -16.0(4) no . . . .
C20 N2 C14 C15 132.8(3) no . . . .
C20 N2 C14 C19 -47.3(4) no . . . .
C10 N3 C26 C27 -32.9(4) no . . . .
C10 N3 C26 C31 146.6(3) no . . . .
C26 N3 C10 C9 136.2(3) no . . . .
C26 N3 C10 C11 -44.5(4) no . . . .
C10 N3 C32 C33 -39.5(4) no . . . .
C10 N3 C32 C37 140.1(3) no . . . .
C32 N3 C10 C9 -38.1(4) no . . . .
C32 N3 C10 C11 141.1(3) no . . . .
C26 N3 C32 C33 146.2(3) no . . . .
C26 N3 C32 C37 -34.1(4) no . . . .
C32 N3 C26 C27 141.3(3) no . . . .
C32 N3 C26 C31 -39.2(4) no . . . .
S1 C1 C2 C3 -175.71(17) no . . . .
S1 C1 C6 N1 -2.5(4) no . . . .
S1 C1 C6 C5 177.91(16) no . . . .
C2 C1 C6 N1 180.0(3) no . . . .
C2 C1 C6 C5 0.4(4) no . . . .
C6 C1 C2 C3 1.8(4) no . . . .
C1 C2 C3 N2 179.9(3) no . . . .
C1 C2 C3 C4 -2.1(4) no . . . .
N2 C3 C4 C5 178.2(3) no . . . .
C2 C3 C4 C5 0.1(5) no . . . .
C3 C4 C5 C6 2.1(5) no . . . .
C4 C5 C6 N1 178.1(3) no . . . .
C4 C5 C6 C1 -2.3(4) no . . . .
N1 C7 C8 C9 -177.2(3) no . . . .
N1 C7 C12 S1 3.0(4) no . . . .
N1 C7 C12 C11 179.0(3) no . . . .
C8 C7 C12 S1 -175.7(2) no . . . .
C8 C7 C12 C11 0.3(4) no . . . .
C12 C7 C8 C9 1.6(4) no . . . .
C7 C8 C9 C10 -1.6(4) no . . . .
C8 C9 C10 N3 179.1(3) no . . . .
C8 C9 C10 C11 -0.2(4) no . . . .
N3 C10 C11 C12 -177.2(3) no . . . .
C9 C10 C11 C12 2.0(4) no . . . .
C10 C11 C12 S1 173.9(3) no . . . .
C10 C11 C12 C7 -2.1(5) no . . . .
N2 C14 C15 C16 -178.3(3) no . . . .
N2 C14 C19 C18 177.9(3) no . . . .
C15 C14 C19 C18 -2.2(5) no . . . .
C19 C14 C15 C16 1.9(5) no . . . .
C14 C15 C16 C17 -0.3(5) no . . . .
C15 C16 C17 C18 -0.9(5) no . . . .
C16 C17 C18 C19 0.6(5) no . . . .
C17 C18 C19 C14 1.0(5) no . . . .
N2 C20 C21 C22 178.6(3) no . . . .
N2 C20 C25 C24 -179.8(3) no . . . .
C21 C20 C25 C24 -1.0(4) no . . . .
C25 C20 C21 C22 -0.2(4) no . . . .
C20 C21 C22 C23 1.1(5) no . . . .
C21 C22 C23 C24 -0.6(5) no . . . .
C22 C23 C24 C25 -0.6(5) no . . . .
C23 C24 C25 C20 1.5(5) no . . . .
N3 C26 C27 C28 179.0(2) no . . . .
N3 C26 C31 C30 179.7(2) no . . . .
C27 C26 C31 C30 -0.7(4) no . . . .
C31 C26 C27 C28 -0.5(4) no . . . .
C26 C27 C28 C29 1.2(5) no . . . .
C27 C28 C29 C30 -0.5(5) no . . . .
C28 C29 C30 C31 -0.7(5) no . . . .
C29 C30 C31 C26 1.3(4) no . . . .
N3 C32 C33 C34 177.8(3) no . . . .
N3 C32 C37 C36 -179.1(3) no . . . .
C33 C32 C37 C36 0.5(4) no . . . .
C37 C32 C33 C34 -1.8(4) no . . . .
C32 C33 C34 C35 2.1(5) no . . . .
C33 C34 C35 C36 -0.9(5) no . . . .
C34 C35 C36 C37 -0.4(5) no . . . .
C35 C36 C37 C32 0.6(5) 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 2.985(3) no . .
C1 C4 2.768(4) no . .
C1 C7 2.891(4) no . .
C2 C5 2.773(4) no . .
C2 C14 3.132(4) no . .
C2 C15 3.391(4) no . .
C2 C20 3.556(5) no . .
C3 C6 2.804(4) no . .
C3 C15 2.871(4) no . .
C3 C21 2.857(5) no . .
C4 C14 3.464(5) no . .
C4 C20 2.970(4) no . .
C4 C21 3.136(5) no . .
C5 C13 2.834(5) no . .
C6 C12 2.897(4) no . .
C7 C10 2.816(4) no . .
C8 C11 2.767(4) no . .
C8 C13 2.822(4) no . .
C9 C12 2.755(4) no . .
C9 C32 2.917(4) no . .
C9 C33 3.076(4) no . .
C10 C27 2.930(4) no . .
C10 C33 2.911(4) no . .
C11 C26 2.993(4) no . .
C11 C27 3.149(4) no . .
C14 C17 2.794(5) no . .
C14 C25 2.933(5) no . .
C15 C18 2.758(5) no . .
C16 C19 2.758(5) no . .
C19 C20 3.032(5) no . .
C19 C25 3.068(5) no . .
C20 C23 2.796(5) no . .
C21 C24 2.750(5) no . .
C22 C25 2.758(5) no . .
C26 C29 2.789(4) no . .
C26 C37 2.970(4) no . .
C27 C30 2.761(4) no . .
C28 C31 2.758(5) no . .
C31 C32 2.984(4) no . .
C31 C37 3.134(5) no . .
C32 C35 2.790(5) no . .
C33 C36 2.750(5) no . .
C34 C37 2.761(5) no . .
C5 C8 3.504(5) no . 8_555
C8 C5 3.504(5) no . 8_554
C9 C32 3.544(5) no . 6_555
C9 C33 3.441(4) no . 6_555
C9 C34 3.495(5) no . 6_555
C22 C22 3.316(5) no . 4_555
C22 C23 3.413(5) no . 4_555
C23 C22 3.413(5) no . 4_555
C32 C9 3.544(5) no . 6_554
C33 C9 3.441(4) no . 6_554
C34 C9 3.495(5) no . 6_554
S1 H1 2.8384 no . .
S1 H6 2.8246 no . .
N1 H3 2.6314 no . .
N1 H4 2.6347 no . .
N2 H1 2.6003 no . .
N2 H2 2.6042 no . .
N2 H10 2.6192 no . .
N2 H14 2.6022 no . .
N2 H15 2.5726 no . .
N2 H19 2.6444 no . .
N3 H5 2.5978 no . .
N3 H6 2.6285 no . .
N3 H20 2.6134 no . .
N3 H24 2.6153 no . .
N3 H25 2.5780 no . .
N3 H29 2.6148 no . .
C1 H3 3.2458 no . .
C2 H2 3.2251 no . .
C2 H10 3.0773 no . .
C2 H15 3.2755 no . .
C3 H3 3.2387 no . .
C3 H10 2.5701 no . .
C3 H15 2.5802 no . .
C4 H1 3.2276 no . .
C4 H10 3.0889 no . .
C4 H15 2.8797 no . .
C5 H7 2.5970 no . .
C5 H8 2.9380 no . .
C6 H1 3.2642 no . .
C6 H2 3.2521 no . .
C6 H7 2.5637 no . .
C6 H8 2.7929 no . .
C6 H9 3.2296 no . .
C7 H5 3.2546 no . .
C7 H6 3.2627 no . .
C7 H7 3.2379 no . .
C7 H8 2.7031 no . .
C7 H9 2.6116 no . .
C8 H8 2.7918 no . .
C8 H9 2.6966 no . .
C9 H6 3.2344 no . .
C9 H20 3.5122 no . .
C9 H25 2.8408 no . .
C10 H4 3.2427 no . .
C10 H20 2.6690 no . .
C10 H25 2.6636 no . .
C11 H5 3.2289 no . .
C11 H20 2.8576 no . .
C11 H25 3.5113 no . .
C12 H4 3.2274 no . .
C13 H3 2.5018 no . .
C13 H4 2.4846 no . .
C14 H1 3.0530 no . .
C14 H2 3.5875 no . .
C14 H11 3.2433 no . .
C14 H13 3.2460 no . .
C14 H19 2.6357 no . .
C15 H1 3.4380 no . .
C15 H12 3.2340 no . .
C15 H14 3.2306 no . .
C15 H19 3.5988 no . .
C16 H13 3.2213 no . .
C17 H10 3.2325 no . .
C17 H14 3.2433 no . .
C18 H11 3.2227 no . .
C18 H19 3.5228 no . .
C19 H10 3.2334 no . .
C19 H12 3.2469 no . .
C19 H19 2.6095 no . .
C20 H2 2.7724 no . .
C20 H14 2.8333 no . .
C20 H16 3.2463 no . .
C20 H18 3.2480 no . .
C21 H2 2.9969 no . .
C21 H17 3.2358 no . .
C21 H19 3.2351 no . .
C22 H18 3.2120 no . .
C23 H15 3.2321 no . .
C23 H19 3.2370 no . .
C24 H16 3.2107 no . .
C25 H14 2.8071 no . .
C25 H15 3.2333 no . .
C25 H17 3.2371 no . .
C26 H6 2.7787 no . .
C26 H21 3.2401 no . .
C26 H23 3.2482 no . .
C26 H29 2.7073 no . .
C27 H6 2.9110 no . .
C27 H22 3.2453 no . .
C27 H24 3.2367 no . .
C28 H23 3.2184 no . .
C29 H20 3.2401 no . .
C29 H24 3.2305 no . .
C30 H21 3.2171 no . .
C31 H20 3.2401 no . .
C31 H22 3.2305 no . .
C31 H29 2.8079 no . .
C32 H5 2.6642 no . .
C32 H24 2.7422 no . .
C32 H26 3.2380 no . .
C32 H28 3.2341 no . .
C33 H5 2.8233 no . .
C33 H27 3.2432 no . .
C33 H29 3.2251 no . .
C34 H28 3.2264 no . .
C35 H25 3.2403 no . .
C35 H29 3.2408 no . .
C36 H26 3.2251 no . .
C37 H5 3.5139 no . .
C37 H24 2.8482 no . .
C37 H25 3.2257 no . .
C37 H27 3.2436 no . .
H1 H10 3.3381 no . .
H1 H15 3.5857 no . .
H2 H3 2.3090 no . .
H2 H10 3.3291 no . .
H2 H15 2.9841 no . .
H3 H7 2.1411 no . .
H3 H8 2.4557 no . .
H3 H9 3.4429 no . .
H4 H5 2.3018 no . .
H4 H7 3.4359 no . .
H4 H8 2.2808 no . .
H4 H9 2.2671 no . .
H5 H25 2.8258 no . .
H6 H20 2.8316 no . .
H10 H11 2.2995 no . .
H11 H12 2.3025 no . .
H12 H13 2.3232 no . .
H13 H14 2.3157 no . .
H14 H19 2.5202 no . .
H15 H16 2.3086 no . .
H16 H17 2.3098 no . .
H17 H18 2.3000 no . .
H18 H19 2.3086 no . .
H20 H21 2.3165 no . .
H21 H22 2.3104 no . .
H22 H23 2.3039 no . .
H23 H24 2.2992 no . .
H24 H29 2.7218 no . .
H25 H26 2.3045 no . .
H26 H27 2.3260 no . .
H27 H28 2.3170 no . .
H28 H29 2.3041 no . .
S1 H8 3.1308 no . 8_554
S1 H13 3.3883 no . 4_555
S1 H16 3.0062 no . 1_554
S1 H28 3.5636 no . 3_455
N1 H8 3.3643 no . 8_554
N1 H29 3.2781 no . 3_455
N3 H20 3.2221 no . 6_554
C1 H23 3.1180 no . 6_555
C1 H28 2.9529 no . 3_455
C2 H14 3.2438 no . 4_555
C2 H17 3.5625 no . 1_554
C2 H23 3.4186 no . 6_555
C2 H28 3.2341 no . 3_455
C4 H25 3.0982 no . 8_555
C4 H26 3.2962 no . 8_555
C5 H9 3.5962 no . 8_555
C5 H23 3.5100 no . 6_555
C5 H25 2.9858 no . 8_555
C5 H28 3.5706 no . 3_455
C5 H29 3.2038 no . 3_455
C6 H23 3.1777 no . 6_555
C6 H28 3.1439 no . 3_455
C6 H29 3.1821 no . 3_455
C7 H3 3.0471 no . 8_554
C7 H8 3.2213 no . 8_554
C7 H23 3.5413 no . 6_555
C7 H24 3.0609 no . 6_555
C8 H2 3.3643 no . 8_554
C8 H3 2.8297 no . 8_554
C8 H24 2.8580 no . 6_555
C9 H2 3.2174 no . 8_554
C9 H3 2.9961 no . 8_554
C9 H24 2.9033 no . 6_555
C10 H3 3.3783 no . 8_554
C10 H24 3.1112 no . 6_555
C11 H3 3.5762 no . 8_554
C11 H13 3.2212 no . 4_555
C11 H20 3.4925 no . 6_554
C11 H21 3.3704 no . 6_554
C11 H24 3.2475 no . 6_555
C12 H3 3.3994 no . 8_554
C12 H7 3.5248 no . 8_554
C12 H8 3.0950 no . 8_554
C12 H13 3.3730 no . 4_555
C12 H23 3.5181 no . 6_555
C12 H24 3.2329 no . 6_555
C13 H29 3.1862 no . 3_455
C14 H17 3.5422 no . 1_554
C15 H17 3.0330 no . 1_554
C15 H26 3.0051 no . 8_555
C15 H28 3.5662 no . 3_455
C16 H17 3.0909 no . 1_554
C16 H18 3.0334 no . 1_554
C16 H19 3.0825 no . 6_454
C16 H27 3.4802 no . 3_455
C17 H18 3.2265 no . 1_554
C17 H19 3.2193 no . 6_454
C17 H21 3.5605 no . 4_555
C18 H6 3.5435 no . 4_555
C18 H23 3.4735 no . 7_455
C19 H1 3.1844 no . 4_555
C19 H22 3.4957 no . 7_455
C19 H23 3.4181 no . 7_455
C21 H22 3.2032 no . 6_555
C22 H16 3.4840 no . 4_555
C22 H22 3.4538 no . 6_555
C22 H27 3.3429 no . 3_456
C23 H16 3.2008 no . 4_555
C23 H27 2.8323 no . 3_456
C23 H28 3.5869 no . 3_456
C24 H11 3.3893 no . 1_556
C24 H16 3.5610 no . 4_555
C24 H21 3.4510 no . 7_455
C24 H22 3.1346 no . 7_455
C24 H27 2.8387 no . 3_456
C25 H11 3.2965 no . 6_455
C25 H22 3.0754 no . 7_455
C25 H27 3.3534 no . 3_456
C26 H7 3.4559 no . 3_555
C26 H20 3.1934 no . 6_554
C27 H6 3.1548 no . 6_555
C27 H12 3.4878 no . 4_555
C27 H13 3.3632 no . 4_555
C28 H6 2.9541 no . 6_555
C28 H12 3.1987 no . 4_555
C28 H18 3.4361 no . 7_554
C29 H7 3.5176 no . 3_555
C29 H9 3.2516 no . 3_555
C29 H14 3.0541 no . 7_554
C29 H15 3.2357 no . 6_554
C29 H18 3.5847 no . 7_554
C29 H19 3.4541 no . 7_554
C30 H7 3.3358 no . 3_555
C30 H9 2.9840 no . 3_555
C30 H13 3.0557 no . 7_554
C30 H14 3.0924 no . 7_554
C30 H15 3.5499 no . 6_554
C31 H7 3.3143 no . 3_555
C31 H9 3.4909 no . 3_555
C31 H13 3.4051 no . 7_554
C31 H20 2.9462 no . 6_554
C32 H5 3.2181 no . 6_554
C33 H2 3.1567 no . 8_554
C33 H3 3.4553 no . 8_554
C33 H5 2.8385 no . 6_554
C33 H29 3.5653 no . 6_554
C34 H2 3.2900 no . 8_554
C34 H5 2.6590 no . 6_554
C34 H10 3.2865 no . 8_554
C35 H4 3.5345 no . 6_554
C35 H5 2.8528 no . 6_554
C35 H10 3.2603 no . 3_555
C35 H11 3.2775 no . 3_555
C36 H4 3.1258 no . 6_554
C36 H5 3.1944 no . 6_554
C36 H10 3.0133 no . 3_555
C36 H26 3.4438 no . 6_555
C37 H4 3.4389 no . 6_554
C37 H5 3.3714 no . 6_554
C37 H7 3.3920 no . 3_555
C37 H25 3.2385 no . 6_555
C37 H26 3.3582 no . 6_555
H1 C19 3.1844 no . 4_555
H1 H1 3.5024 no . 4_555
H1 H14 2.9424 no . 4_555
H1 H16 3.4770 no . 1_554
H1 H17 3.0770 no . 1_554
H2 C8 3.3643 no . 8_555
H2 C9 3.2174 no . 8_555
H2 C33 3.1567 no . 8_555
H2 C34 3.2900 no . 8_555
H2 H4 3.2241 no . 8_555
H2 H5 2.9365 no . 8_555
H2 H25 2.8188 no . 8_555
H2 H26 3.0479 no . 8_555
H3 C7 3.0471 no . 8_555
H3 C8 2.8297 no . 8_555
H3 C9 2.9961 no . 8_555
H3 C10 3.3783 no . 8_555
H3 C11 3.5762 no . 8_555
H3 C12 3.3994 no . 8_555
H3 C33 3.4553 no . 8_555
H3 H4 3.1589 no . 8_555
H3 H5 3.3828 no . 8_555
H3 H9 3.3847 no . 8_555
H3 H25 2.6142 no . 8_555
H3 H29 3.2134 no . 3_455
H4 C35 3.5345 no . 6_555
H4 C36 3.1258 no . 6_555
H4 C37 3.4389 no . 6_555
H4 H2 3.2241 no . 8_554
H4 H3 3.1589 no . 8_554
H4 H24 3.2663 no . 6_555
H4 H28 3.1638 no . 6_555
H5 C32 3.2181 no . 6_555
H5 C33 2.8385 no . 6_555
H5 C34 2.6590 no . 6_555
H5 C35 2.8528 no . 6_555
H5 C36 3.1944 no . 6_555
H5 C37 3.3714 no . 6_555
H5 H2 2.9365 no . 8_554
H5 H3 3.3828 no . 8_554
H5 H24 3.3541 no . 6_555
H5 H25 3.2638 no . 6_555
H5 H26 3.0190 no . 6_555
H5 H27 3.2927 no . 6_555
H6 C18 3.5435 no . 4_555
H6 C27 3.1548 no . 6_554
H6 C28 2.9541 no . 6_554
H6 H12 3.2260 no . 4_555
H6 H13 2.9206 no . 4_555
H6 H20 2.9164 no . 6_554
H6 H21 2.5594 no . 6_554
H7 C12 3.5248 no . 8_555
H7 C26 3.4559 no . 3_455
H7 C29 3.5176 no . 3_455
H7 C30 3.3358 no . 3_455
H7 C31 3.3143 no . 3_455
H7 C37 3.3920 no . 3_455
H7 H25 3.3999 no . 8_555
H7 H29 2.4628 no . 3_455
H8 S1 3.1308 no . 8_555
H8 N1 3.3643 no . 8_555
H8 C7 3.2213 no . 8_555
H8 C12 3.0950 no . 8_555
H9 C5 3.5962 no . 8_554
H9 C29 3.2516 no . 3_455
H9 C30 2.9840 no . 3_455
H9 C31 3.4909 no . 3_455
H9 H3 3.3847 no . 8_554
H9 H22 3.4364 no . 3_455
H9 H23 3.0067 no . 3_455
H9 H29 3.5266 no . 3_455
H10 C34 3.2865 no . 8_555
H10 C35 3.2603 no . 3_455
H10 C36 3.0133 no . 3_455
H10 H17 3.1795 no . 1_554
H10 H26 2.3762 no . 8_555
H10 H27 3.2292 no . 3_455
H10 H28 2.7842 no . 3_455
H11 C24 3.3893 no . 1_554
H11 C25 3.2965 no . 6_454
H11 C35 3.2775 no . 3_455
H11 H17 3.2875 no . 1_554
H11 H18 2.8043 no . 1_554
H11 H19 2.6140 no . 6_454
H11 H27 2.8928 no . 3_455
H12 C27 3.4878 no . 4_555
H12 C28 3.1987 no . 4_555
H12 H6 3.2260 no . 4_555
H12 H18 3.1564 no . 1_554
H12 H19 2.8719 no . 6_454
H12 H21 3.1963 no . 4_555
H12 H21 3.1719 no . 7_454
H13 S1 3.3883 no . 4_555
H13 C11 3.2212 no . 4_555
H13 C12 3.3730 no . 4_555
H13 C27 3.3632 no . 4_555
H13 C30 3.0557 no . 7_455
H13 C31 3.4051 no . 7_455
H13 H6 2.9206 no . 4_555
H13 H20 2.9351 no . 4_555
H13 H21 3.4083 no . 4_555
H13 H23 2.8750 no . 7_455
H13 H24 3.4777 no . 7_455
H14 C2 3.2438 no . 4_555
H14 C29 3.0541 no . 7_455
H14 C30 3.0924 no . 7_455
H14 H1 2.9424 no . 4_555
H14 H15 3.0375 no . 4_555
H14 H22 2.7033 no . 7_455
H14 H23 2.7664 no . 7_455
H15 C29 3.2357 no . 6_555
H15 C30 3.5499 no . 6_555
H15 H14 3.0375 no . 4_555
H15 H22 2.4836 no . 6_555
H15 H23 3.1166 no . 6_555
H16 S1 3.0062 no . 1_556
H16 C22 3.4840 no . 4_555
H16 C23 3.2008 no . 4_555
H16 C24 3.5610 no . 4_555
H16 H1 3.4770 no . 1_556
H16 H17 3.2637 no . 4_555
H16 H22 3.0000 no . 6_555
H16 H28 3.5335 no . 3_456
H17 C2 3.5625 no . 1_556
H17 C14 3.5422 no . 1_556
H17 C15 3.0330 no . 1_556
H17 C16 3.0909 no . 1_556
H17 H1 3.0770 no . 1_556
H17 H10 3.1795 no . 1_556
H17 H11 3.2875 no . 1_556
H17 H16 3.2637 no . 4_555
H17 H27 3.0597 no . 3_456
H17 H28 3.4323 no . 3_456
H18 C16 3.0334 no . 1_556
H18 C17 3.2265 no . 1_556
H18 C28 3.4361 no . 7_455
H18 C29 3.5847 no . 7_455
H18 H11 2.8043 no . 1_556
H18 H12 3.1564 no . 1_556
H18 H21 2.7871 no . 7_455
H18 H22 3.1023 no . 7_455
H18 H27 3.0615 no . 3_456
H19 C16 3.0825 no . 6_455
H19 C17 3.2193 no . 6_455
H19 C29 3.4541 no . 7_455
H19 H11 2.6140 no . 6_455
H19 H12 2.8719 no . 6_455
H19 H22 3.0280 no . 7_455
H20 N3 3.2221 no . 6_555
H20 C11 3.4925 no . 6_555
H20 C26 3.1934 no . 6_555
H20 C31 2.9462 no . 6_555
H20 H6 2.9164 no . 6_555
H20 H13 2.9351 no . 4_555
H20 H24 2.7143 no . 6_555
H21 C11 3.3704 no . 6_555
H21 C17 3.5605 no . 4_555
H21 C24 3.4510 no . 7_554
H21 H6 2.5594 no . 6_555
H21 H12 3.1963 no . 4_555
H21 H12 3.1719 no . 7_555
H21 H13 3.4083 no . 4_555
H21 H18 2.7871 no . 7_554
H22 C19 3.4957 no . 7_554
H22 C21 3.2032 no . 6_554
H22 C22 3.4538 no . 6_554
H22 C24 3.1346 no . 7_554
H22 C25 3.0754 no . 7_554
H22 H9 3.4364 no . 3_555
H22 H14 2.7033 no . 7_554
H22 H15 2.4836 no . 6_554
H22 H16 3.0000 no . 6_554
H22 H18 3.1023 no . 7_554
H22 H19 3.0280 no . 7_554
H23 C1 3.1180 no . 6_554
H23 C2 3.4186 no . 6_554
H23 C5 3.5100 no . 6_554
H23 C6 3.1777 no . 6_554
H23 C7 3.5413 no . 6_554
H23 C12 3.5181 no . 6_554
H23 C18 3.4735 no . 7_554
H23 C19 3.4181 no . 7_554
H23 H9 3.0067 no . 3_555
H23 H13 2.8750 no . 7_554
H23 H14 2.7664 no . 7_554
H23 H15 3.1166 no . 6_554
H24 C7 3.0609 no . 6_554
H24 C8 2.8580 no . 6_554
H24 C9 2.9033 no . 6_554
H24 C10 3.1112 no . 6_554
H24 C11 3.2475 no . 6_554
H24 C12 3.2329 no . 6_554
H24 H4 3.2663 no . 6_554
H24 H5 3.3541 no . 6_554
H24 H13 3.4777 no . 7_554
H24 H20 2.7143 no . 6_554
H25 C4 3.0982 no . 8_554
H25 C5 2.9858 no . 8_554
H25 C37 3.2385 no . 6_554
H25 H2 2.8188 no . 8_554
H25 H3 2.6142 no . 8_554
H25 H5 3.2638 no . 6_554
H25 H7 3.3999 no . 8_554
H25 H29 2.8835 no . 6_554
H26 C4 3.2962 no . 8_554
H26 C15 3.0051 no . 8_554
H26 C36 3.4438 no . 6_554
H26 C37 3.3582 no . 6_554
H26 H2 3.0479 no . 8_554
H26 H5 3.0190 no . 6_554
H26 H10 2.3762 no . 8_554
H26 H29 3.5719 no . 6_554
H27 C16 3.4802 no . 3_555
H27 C22 3.3429 no . 3_554
H27 C23 2.8323 no . 3_554
H27 C24 2.8387 no . 3_554
H27 C25 3.3534 no . 3_554
H27 H5 3.2927 no . 6_554
H27 H10 3.2292 no . 3_555
H27 H11 2.8928 no . 3_555
H27 H17 3.0597 no . 3_554
H27 H18 3.0615 no . 3_554
H28 S1 3.5636 no . 3_555
H28 C1 2.9529 no . 3_555
H28 C2 3.2341 no . 3_555
H28 C5 3.5706 no . 3_555
H28 C6 3.1439 no . 3_555
H28 C15 3.5662 no . 3_555
H28 C23 3.5869 no . 3_554
H28 H4 3.1638 no . 6_554
H28 H10 2.7842 no . 3_555
H28 H16 3.5335 no . 3_554
H28 H17 3.4323 no . 3_554
H29 N1 3.2781 no . 3_555
H29 C5 3.2038 no . 3_555
H29 C6 3.1821 no . 3_555
H29 C13 3.1862 no . 3_555
H29 C33 3.5653 no . 6_555
H29 H3 3.2134 no . 3_555
H29 H7 2.4628 no . 3_555
H29 H9 3.5266 no . 3_555
H29 H25 2.8835 no . 6_555
H29 H26 3.5719 no . 6_555

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

#==============================================================================
# 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_1c_PTZ_IMS_GaBr4
_database_code_depnum_ccdc_archive 'CCDC 1572173'
_audit_update_record             
;
2017-09-02 deposited with the CCDC.
2017-12-05 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C47 H34 Br4 Cl Ga N3 S'
_chemical_formula_moiety         'C47 H34 Br4 Cl Ga N3 S'
_chemical_formula_weight         1097.65
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_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                   18.327(10)
_cell_length_b                   10.704(6)
_cell_length_c                   23.653(13)
_cell_angle_alpha                90.0000
_cell_angle_beta                 92.738(5)
_cell_angle_gamma                90.0000
_cell_volume                     4635(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11202
_cell_measurement_theta_min      4.02
_cell_measurement_theta_max      27.49
_cell_measurement_temperature    150(2)
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2164.00
_exptl_absorpt_coefficient_mu    4.190
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  0.551
_exptl_absorpt_correction_T_max  0.920

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

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            46426
_diffrn_reflns_av_R_equivalents  0.0656
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         4.016
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max ?
_diffrn_reflns_Laue_measured_fraction_full ?
_diffrn_reflns_point_group_measured_fraction_max ?
_diffrn_reflns_point_group_measured_fraction_full ?
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       29
_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), goodness of fit (S) and R-factor (gt) are 
    based on F, with F set to zero for negative F. The threshold expression of
    F > 2.0 sigma(F) is used only for calculating R-factor (gt).
;
_reflns_number_total             10558
_reflns_number_gt                8565
_reflns_threshold_expression     F>2.0σ(F)
_refine_ls_structure_factor_coef F
_refine_ls_R_factor_all          ?
_refine_ls_R_factor_gt           0.0960
_refine_ls_wR_factor_ref         0.1555
_refine_ls_wR_factor_gt          ?
_refine_ls_number_restraints     ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         10558
_refine_ls_number_parameters     548
_refine_ls_goodness_of_fit_ref   2.710
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w = 1/[0.0010Fo² + 1.0000σ(Fo²)]'
_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         6.740
_refine_diff_density_min         -1.260
_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)
;
Br Br -0.2901 2.4595
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 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)
;
Ga Ga 0.2307 1.6083
;
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)
;

#==============================================================================
# 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
Br1 Br 0.78625(6) -0.19530(12) 0.59149(4) 0.0713(4) Uani 1 4 d . . .
Br2 Br 0.72909(5) -0.38747(9) 0.46397(4) 0.0557(3) Uani 1 4 d . . .
Br3 Br 0.92860(5) -0.36419(11) 0.51156(4) 0.0600(3) Uani 1 4 d . . .
Br4 Br 0.83091(6) -0.08745(8) 0.44267(4) 0.0564(3) Uani 1 4 d . . .
Ga1 Ga 0.81853(4) -0.25761(8) 0.50249(3) 0.0338(2) Uani 1 4 d . . .
Cl1 Cl 0.76787(18) -0.2230(3) 0.81112(11) 0.0732(9) Uani 1 4 d . . .
S1 S 0.81637(9) 0.14914(16) 0.70415(7) 0.0289(4) Uani 1 4 d . . .
N1 N 0.8480(3) 0.1859(5) 0.5754(2) 0.0288(14) Uani 1 4 d . . .
N2 N 0.6155(3) 0.4600(7) 0.6592(3) 0.0440(19) Uani 1 4 d . . .
N3 N 1.0254(3) -0.1550(6) 0.6986(2) 0.0296(15) Uani 1 4 d . . .
C1 C 0.7697(4) 0.2398(6) 0.6545(3) 0.0265(16) Uani 1 4 d . . .
C2 C 0.7129(4) 0.3100(7) 0.6748(3) 0.0315(18) Uani 1 4 d . . .
C3 C 0.6706(4) 0.3881(7) 0.6389(3) 0.0355(19) Uani 1 4 d . . .
C4 C 0.6871(4) 0.3959(7) 0.5817(3) 0.0363(19) Uani 1 4 d . . .
C5 C 0.7456(4) 0.3266(7) 0.5619(3) 0.039(2) Uani 1 4 d . . .
C6 C 0.7888(4) 0.2493(6) 0.5969(3) 0.0303(18) Uani 1 4 d . . .
C7 C 0.8890(4) 0.0977(6) 0.6062(3) 0.0281(17) Uani 1 4 d . . .
C8 C 0.9417(4) 0.0232(7) 0.5796(3) 0.0317(18) Uani 1 4 d . . .
C9 C 0.9847(4) -0.0584(7) 0.6087(3) 0.0332(18) Uani 1 4 d . . .
C10 C 0.9786(3) -0.0753(6) 0.6678(3) 0.0261(16) Uani 1 4 d . . .
C11 C 0.9251(4) -0.0082(6) 0.6949(3) 0.0275(16) Uani 1 4 d . . .
C12 C 0.8806(4) 0.0741(6) 0.6648(3) 0.0253(16) Uani 1 4 d . . .
C13 C 0.8711(5) 0.2233(7) 0.5188(3) 0.039(2) Uani 1 4 d . . .
C14 C 0.5931(5) 0.4427(9) 0.7179(4) 0.050(2) Uani 1 4 d . . .
C15 C 0.6318(5) 0.5008(9) 0.7598(4) 0.058(3) Uani 1 4 d . . .
C16 C 0.6140(7) 0.4825(13) 0.8169(5) 0.089(4) Uani 1 4 d . . .
C17 C 0.5581(8) 0.3908(13) 0.8258(6) 0.094(5) Uani 1 4 d . . .
C18 C 0.5181(8) 0.3320(12) 0.7827(6) 0.085(4) Uani 1 4 d . . .
C19 C 0.5333(5) 0.3620(8) 0.7253(5) 0.057(3) Uani 1 4 d . . .
C20 C 0.4875(5) 0.3095(8) 0.6812(6) 0.062(3) Uani 1 4 d . . .
C21 C 0.4714(5) 0.3591(9) 0.6305(6) 0.065(3) Uani 1 4 d . . .
C22 C 0.4982(4) 0.4758(7) 0.6072(4) 0.045(2) Uani 1 4 d . . .
C23 C 0.4502(5) 0.5442(9) 0.5667(4) 0.057(3) Uani 1 4 d . . .
C24 C 0.4734(6) 0.6557(9) 0.5467(4) 0.059(3) Uani 1 4 d . . .
C25 C 0.5425(5) 0.7055(9) 0.5627(4) 0.051(3) Uani 1 4 d . . .
C26 C 0.5880(5) 0.6416(8) 0.6014(4) 0.042(2) Uani 1 4 d . . .
C27 C 0.5649(4) 0.5282(7) 0.6229(3) 0.037(2) Uani 1 4 d . . .
C28 C 1.0299(4) -0.1477(6) 0.7595(3) 0.0275(17) Uani 1 4 d . . .
C29 C 0.9803(4) -0.2107(7) 0.7910(3) 0.037(2) Uani 1 4 d . . .
C30 C 0.9801(5) -0.1920(8) 0.8497(4) 0.044(2) Uani 1 4 d . . .
C31 C 1.0289(5) -0.1129(8) 0.8758(3) 0.041(2) Uani 1 4 d . . .
C32 C 1.0807(4) -0.0507(7) 0.8442(3) 0.0362(19) Uani 1 4 d . . .
C33 C 1.0820(4) -0.0652(6) 0.7850(3) 0.0294(17) Uani 1 4 d . . .
C34 C 1.1361(4) -0.0033(6) 0.7541(3) 0.0336(18) Uani 1 4 d . . .
C35 C 1.1663(4) -0.0396(7) 0.7062(3) 0.0336(18) Uani 1 4 d . . .
C36 C 1.1533(4) -0.1523(6) 0.6743(3) 0.0275(16) Uani 1 4 d . . .
C37 C 1.2093(4) -0.2110(7) 0.6446(3) 0.037(2) Uani 1 4 d . . .
C38 C 1.1999(5) -0.3210(7) 0.6177(3) 0.040(2) Uani 1 4 d . . .
C39 C 1.1333(5) -0.3838(7) 0.6185(3) 0.040(2) Uani 1 4 d . . .
C40 C 1.0755(4) -0.3270(7) 0.6460(3) 0.0346(19) Uani 1 4 d . . .
C41 C 1.0852(4) -0.2151(6) 0.6728(3) 0.0286(17) Uani 1 4 d . . .
C42 C 0.7108(5) -0.1218(8) 0.7735(4) 0.045(2) Uani 1 4 d . . .
C43 C 0.6978(5) -0.1360(8) 0.7162(4) 0.046(2) Uani 1 4 d . . .
C44 C 0.6542(5) -0.0546(8) 0.6864(4) 0.051(3) Uani 1 4 d . . .
C45 C 0.6224(5) 0.0414(9) 0.7121(5) 0.057(3) Uani 1 4 d . . .
C46 C 0.6375(5) 0.0616(9) 0.7717(4) 0.056(3) Uani 1 4 d . . .
C47 C 0.6805(5) -0.0212(9) 0.8011(4) 0.049(2) Uani 1 4 d . . .
H1 H 0.7027 0.30556 0.71286 0.0380 Uiso 1 4 calc R . .
H2 H 0.6595 0.44699 0.55712 0.0434 Uiso 1 4 calc R . .
H3 H 0.75598 0.33288 0.52391 0.0462 Uiso 1 4 calc R . .
H4 H 0.94676 0.03211 0.54084 0.0380 Uiso 1 4 calc R . .
H5 H 1.01921 -0.10467 0.59016 0.0399 Uiso 1 4 calc R . .
H6 H 0.91943 -0.02005 0.73341 0.0331 Uiso 1 4 calc R . .
H7 H 0.88468 0.30987 0.51934 0.0469 Uiso 1 4 calc R . .
H8 H 0.91215 0.1735 0.50891 0.0469 Uiso 1 4 calc R . .
H9 H 0.83148 0.21055 0.49139 0.0469 Uiso 1 4 calc R . .
H10 H 0.67054 0.55174 0.75055 0.0695 Uiso 1 4 calc R . .
H11 H 0.63621 0.52799 0.84653 0.1082 Uiso 1 4 calc R . .
H12 H 0.5488 0.36774 0.86271 0.1157 Uiso 1 4 calc R . .
H13 H 0.4817 0.27493 0.79049 0.1046 Uiso 1 4 calc R . .
H14 H 0.46632 0.23284 0.68902 0.0754 Uiso 1 4 calc R . .
H15 H 0.43967 0.31328 0.60663 0.0784 Uiso 1 4 calc R . .
H16 H 0.40473 0.51196 0.55523 0.0682 Uiso 1 4 calc R . .
H17 H 0.44355 0.69886 0.52048 0.0704 Uiso 1 4 calc R . .
H18 H 0.55698 0.782 0.54836 0.0606 Uiso 1 4 calc R . .
H19 H 0.63355 0.67373 0.61253 0.0498 Uiso 1 4 calc R . .
H20 H 0.9472 -0.26543 0.77324 0.0449 Uiso 1 4 calc R . .
H21 H 0.94644 -0.23411 0.8709 0.0536 Uiso 1 4 calc R . .
H22 H 1.0282 -0.10018 0.91462 0.0487 Uiso 1 4 calc R . .
H23 H 1.11474 0.00151 0.8626 0.0433 Uiso 1 4 calc R . .
H24 H 1.15296 0.07216 0.76919 0.0403 Uiso 1 4 calc R . .
H25 H 1.20031 0.01484 0.69177 0.0402 Uiso 1 4 calc R . .
H26 H 1.25451 -0.17157 0.6439 0.0446 Uiso 1 4 calc R . .
H27 H 1.23809 -0.35615 0.59856 0.0485 Uiso 1 4 calc R . .
H28 H 1.12693 -0.46088 0.60076 0.0479 Uiso 1 4 calc R . .
H29 H 1.03049 -0.36703 0.64614 0.0413 Uiso 1 4 calc R . .
H30 H 0.71948 -0.20238 0.69788 0.0561 Uiso 1 4 calc R . .
H31 H 0.64622 -0.06533 0.64755 0.0608 Uiso 1 4 calc R . .
H32 H 0.5911 0.09531 0.69187 0.0689 Uiso 1 4 calc R . .
H33 H 0.61771 0.1304 0.78949 0.0681 Uiso 1 4 calc R . .
H34 H 0.6897 -0.01061 0.83982 0.0597 Uiso 1 4 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_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
Br1 Ga1 2.3120(16) yes . .
Br2 Ga1 2.3036(14) yes . .
Br3 Ga1 2.3185(16) yes . .
Br4 Ga1 2.3241(15) yes . .
Cl1 C42 1.724(9) yes . .
S1 C1 1.720(7) yes . .
S1 C12 1.733(7) yes . .
N1 C6 1.396(9) yes . .
N1 C7 1.390(9) yes . .
N1 C13 1.479(9) yes . .
N2 C3 1.375(10) yes . .
N2 C14 1.479(11) yes . .
N2 C27 1.432(10) yes . .
N3 C10 1.391(8) yes . .
N3 C28 1.439(9) yes . .
N3 C41 1.433(9) yes . .
C1 C2 1.387(10) yes . .
C1 C6 1.426(10) yes . .
C2 C3 1.398(10) yes . .
C3 C4 1.403(11) yes . .
C4 C5 1.402(11) yes . .
C5 C6 1.392(10) yes . .
C7 C8 1.423(10) yes . .
C7 C12 1.425(9) yes . .
C8 C9 1.344(10) yes . .
C9 C10 1.418(10) yes . .
C10 C11 1.397(9) yes . .
C11 C12 1.375(9) yes . .
C14 C15 1.342(13) yes . .
C14 C19 1.413(13) yes . .
C15 C16 1.420(15) yes . .
C16 C17 1.44(2) yes . .
C17 C18 1.38(2) yes . .
C18 C19 1.435(18) yes . .
C19 C20 1.424(15) yes . .
C20 C21 1.332(18) yes . .
C21 C22 1.459(13) yes . .
C22 C23 1.465(13) yes . .
C22 C27 1.380(11) yes . .
C23 C24 1.361(14) yes . .
C24 C25 1.408(13) yes . .
C25 C26 1.387(12) yes . .
C26 C27 1.389(11) yes . .
C28 C29 1.379(10) yes . .
C28 C33 1.415(9) yes . .
C29 C30 1.402(11) yes . .
C30 C31 1.358(12) yes . .
C31 C32 1.404(11) yes . .
C32 C33 1.410(10) yes . .
C33 C34 1.424(10) yes . .
C34 C35 1.341(10) yes . .
C35 C36 1.437(10) yes . .
C36 C37 1.418(10) yes . .
C36 C41 1.416(10) yes . .
C37 C38 1.346(11) yes . .
C38 C39 1.395(12) yes . .
C39 C40 1.407(11) yes . .
C40 C41 1.363(10) yes . .
C42 C43 1.375(12) yes . .
C42 C47 1.388(13) yes . .
C43 C44 1.357(12) yes . .
C44 C45 1.342(13) yes . .
C45 C46 1.439(15) yes . .
C46 C47 1.357(13) yes . .
C2 H1 0.930 no . .
C4 H2 0.930 no . .
C5 H3 0.930 no . .
C8 H4 0.930 no . .
C9 H5 0.930 no . .
C11 H6 0.930 no . .
C13 H7 0.960 no . .
C13 H8 0.960 no . .
C13 H9 0.960 no . .
C15 H10 0.930 no . .
C16 H11 0.930 no . .
C17 H12 0.930 no . .
C18 H13 0.930 no . .
C20 H14 0.930 no . .
C21 H15 0.930 no . .
C23 H16 0.930 no . .
C24 H17 0.930 no . .
C25 H18 0.930 no . .
C26 H19 0.930 no . .
C29 H20 0.930 no . .
C30 H21 0.930 no . .
C31 H22 0.930 no . .
C32 H23 0.930 no . .
C34 H24 0.930 no . .
C35 H25 0.930 no . .
C37 H26 0.930 no . .
C38 H27 0.930 no . .
C39 H28 0.930 no . .
C40 H29 0.930 no . .
C43 H30 0.930 no . .
C44 H31 0.930 no . .
C45 H32 0.930 no . .
C46 H33 0.930 no . .
C47 H34 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
Br1 Ga1 Br2 109.03(5) yes . . .
Br1 Ga1 Br3 108.48(5) yes . . .
Br1 Ga1 Br4 111.40(6) yes . . .
Br2 Ga1 Br3 109.83(6) yes . . .
Br2 Ga1 Br4 108.69(5) yes . . .
Br3 Ga1 Br4 109.40(5) yes . . .
C1 S1 C12 102.9(3) yes . . .
C6 N1 C7 123.4(6) yes . . .
C6 N1 C13 117.3(6) yes . . .
C7 N1 C13 119.1(6) yes . . .
C3 N2 C14 119.9(7) yes . . .
C3 N2 C27 122.8(7) yes . . .
C14 N2 C27 115.2(6) yes . . .
C10 N3 C28 119.7(6) yes . . .
C10 N3 C41 121.1(6) yes . . .
C28 N3 C41 116.2(5) yes . . .
S1 C1 C2 115.3(5) yes . . .
S1 C1 C6 123.7(5) yes . . .
C2 C1 C6 120.9(6) yes . . .
C1 C2 C3 121.2(7) yes . . .
N2 C3 C2 121.3(7) yes . . .
N2 C3 C4 119.8(7) yes . . .
C2 C3 C4 118.8(7) yes . . .
C3 C4 C5 119.6(7) yes . . .
C4 C5 C6 122.6(7) yes . . .
N1 C6 C1 123.0(6) yes . . .
N1 C6 C5 120.2(6) yes . . .
C1 C6 C5 116.9(6) yes . . .
N1 C7 C8 120.7(6) yes . . .
N1 C7 C12 123.3(6) yes . . .
C8 C7 C12 116.0(6) yes . . .
C7 C8 C9 122.1(6) yes . . .
C8 C9 C10 121.1(7) yes . . .
N3 C10 C9 121.3(6) yes . . .
N3 C10 C11 120.2(6) yes . . .
C9 C10 C11 118.5(6) yes . . .
C10 C11 C12 120.2(6) yes . . .
S1 C12 C7 123.2(5) yes . . .
S1 C12 C11 114.8(5) yes . . .
C7 C12 C11 121.9(6) yes . . .
N2 C14 C15 118.4(8) yes . . .
N2 C14 C19 116.4(8) yes . . .
C15 C14 C19 125.2(9) yes . . .
C14 C15 C16 120.2(10) yes . . .
C15 C16 C17 115.4(11) yes . . .
C16 C17 C18 124.0(13) yes . . .
C17 C18 C19 118.5(12) yes . . .
C14 C19 C18 116.2(9) yes . . .
C14 C19 C20 125.8(10) yes . . .
C18 C19 C20 118.1(10) yes . . .
C19 C20 C21 126.9(9) yes . . .
C20 C21 C22 128.1(9) yes . . .
C21 C22 C23 118.1(8) yes . . .
C21 C22 C27 123.8(8) yes . . .
C23 C22 C27 118.0(7) yes . . .
C22 C23 C24 118.5(8) yes . . .
C23 C24 C25 122.0(9) yes . . .
C24 C25 C26 119.7(8) yes . . .
C25 C26 C27 119.2(7) yes . . .
N2 C27 C22 119.5(7) yes . . .
N2 C27 C26 117.7(6) yes . . .
C22 C27 C26 122.5(7) yes . . .
N3 C28 C29 120.5(6) yes . . .
N3 C28 C33 117.7(6) yes . . .
C29 C28 C33 121.6(6) yes . . .
C28 C29 C30 119.9(7) yes . . .
C29 C30 C31 120.3(8) yes . . .
C30 C31 C32 120.1(7) yes . . .
C31 C32 C33 121.3(7) yes . . .
C28 C33 C32 116.7(6) yes . . .
C28 C33 C34 123.0(6) yes . . .
C32 C33 C34 120.3(6) yes . . .
C33 C34 C35 128.6(7) yes . . .
C34 C35 C36 128.5(7) yes . . .
C35 C36 C37 121.7(6) yes . . .
C35 C36 C41 122.4(6) yes . . .
C37 C36 C41 115.8(6) yes . . .
C36 C37 C38 122.8(7) yes . . .
C37 C38 C39 120.5(8) yes . . .
C38 C39 C40 118.5(7) yes . . .
C39 C40 C41 120.7(7) yes . . .
N3 C41 C36 117.9(6) yes . . .
N3 C41 C40 120.5(6) yes . . .
C36 C41 C40 121.6(7) yes . . .
Cl1 C42 C43 120.7(7) yes . . .
Cl1 C42 C47 119.4(7) yes . . .
C43 C42 C47 119.8(8) yes . . .
C42 C43 C44 120.7(8) yes . . .
C43 C44 C45 120.9(9) yes . . .
C44 C45 C46 119.5(9) yes . . .
C45 C46 C47 118.9(9) yes . . .
C42 C47 C46 120.1(9) yes . . .
C1 C2 H1 119.695 no . . .
C3 C2 H1 119.148 no . . .
C3 C4 H2 120.174 no . . .
C5 C4 H2 120.242 no . . .
C4 C5 H3 118.722 no . . .
C6 C5 H3 118.711 no . . .
C7 C8 H4 118.637 no . . .
C9 C8 H4 119.304 no . . .
C8 C9 H5 119.921 no . . .
C10 C9 H5 118.951 no . . .
C10 C11 H6 119.571 no . . .
C12 C11 H6 120.234 no . . .
N1 C13 H7 109.575 no . . .
N1 C13 H8 109.421 no . . .
N1 C13 H9 109.509 no . . .
H7 C13 H8 109.448 no . . .
H7 C13 H9 109.440 no . . .
H8 C13 H9 109.434 no . . .
C14 C15 H10 118.765 no . . .
C16 C15 H10 121.070 no . . .
C15 C16 H11 122.198 no . . .
C17 C16 H11 122.347 no . . .
C16 C17 H12 118.749 no . . .
C18 C17 H12 117.248 no . . .
C17 C18 H13 120.963 no . . .
C19 C18 H13 120.515 no . . .
C19 C20 H14 116.050 no . . .
C21 C20 H14 117.055 no . . .
C20 C21 H15 116.126 no . . .
C22 C21 H15 115.791 no . . .
C22 C23 H16 120.492 no . . .
C24 C23 H16 120.961 no . . .
C23 C24 H17 118.895 no . . .
C25 C24 H17 119.024 no . . .
C24 C25 H18 120.187 no . . .
C26 C25 H18 120.133 no . . .
C25 C26 H19 120.508 no . . .
C27 C26 H19 120.255 no . . .
C28 C29 H20 119.737 no . . .
C30 C29 H20 120.319 no . . .
C29 C30 H21 119.853 no . . .
C31 C30 H21 119.818 no . . .
C30 C31 H22 120.000 no . . .
C32 C31 H22 119.871 no . . .
C31 C32 H23 119.414 no . . .
C33 C32 H23 119.252 no . . .
C33 C34 H24 115.634 no . . .
C35 C34 H24 115.742 no . . .
C34 C35 H25 115.986 no . . .
C36 C35 H25 115.532 no . . .
C36 C37 H26 118.330 no . . .
C38 C37 H26 118.826 no . . .
C37 C38 H27 120.107 no . . .
C39 C38 H27 119.394 no . . .
C38 C39 H28 120.859 no . . .
C40 C39 H28 120.656 no . . .
C39 C40 H29 119.392 no . . .
C41 C40 H29 119.902 no . . .
C42 C43 H30 119.132 no . . .
C44 C43 H30 120.157 no . . .
C43 C44 H31 119.648 no . . .
C45 C44 H31 119.426 no . . .
C44 C45 H32 120.774 no . . .
C46 C45 H32 119.742 no . . .
C45 C46 H33 120.073 no . . .
C47 C46 H33 120.987 no . . .
C42 C47 H34 119.999 no . . .
C46 C47 H34 119.913 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 3.4(5) no . . . .
C1 S1 C12 C11 -178.6(4) no . . . .
C12 S1 C1 C2 179.0(4) no . . . .
C12 S1 C1 C6 -4.1(6) no . . . .
C6 N1 C7 C8 170.8(5) no . . . .
C6 N1 C7 C12 -8.0(10) no . . . .
C7 N1 C6 C1 7.2(10) no . . . .
C7 N1 C6 C5 -173.3(5) no . . . .
C13 N1 C6 C1 -167.7(5) no . . . .
C13 N1 C6 C5 11.8(9) no . . . .
C13 N1 C7 C8 -14.5(9) no . . . .
C13 N1 C7 C12 166.8(5) no . . . .
C3 N2 C14 C15 83.1(9) no . . . .
C3 N2 C14 C19 -94.9(8) no . . . .
C14 N2 C3 C2 -8.5(10) no . . . .
C14 N2 C3 C4 173.9(6) no . . . .
C3 N2 C27 C22 95.4(8) no . . . .
C3 N2 C27 C26 -79.8(9) no . . . .
C27 N2 C3 C2 -171.5(6) no . . . .
C27 N2 C3 C4 10.8(10) no . . . .
C14 N2 C27 C22 -68.3(9) no . . . .
C14 N2 C27 C26 116.5(7) no . . . .
C27 N2 C14 C15 -112.7(8) no . . . .
C27 N2 C14 C19 69.3(9) no . . . .
C10 N3 C28 C29 84.5(7) no . . . .
C10 N3 C28 C33 -89.8(7) no . . . .
C28 N3 C10 C9 165.0(5) no . . . .
C28 N3 C10 C11 -13.9(8) no . . . .
C10 N3 C41 C36 90.0(7) no . . . .
C10 N3 C41 C40 -87.5(8) no . . . .
C41 N3 C10 C9 5.1(9) no . . . .
C41 N3 C10 C11 -173.7(5) no . . . .
C28 N3 C41 C36 -70.5(7) no . . . .
C28 N3 C41 C40 112.0(6) no . . . .
C41 N3 C28 C29 -114.7(6) no . . . .
C41 N3 C28 C33 71.0(7) no . . . .
S1 C1 C2 C3 179.8(4) no . . . .
S1 C1 C6 N1 -0.5(9) no . . . .
S1 C1 C6 C5 180.0(4) no . . . .
C2 C1 C6 N1 176.3(6) no . . . .
C2 C1 C6 C5 -3.2(9) no . . . .
C6 C1 C2 C3 2.8(10) no . . . .
C1 C2 C3 N2 -178.5(6) no . . . .
C1 C2 C3 C4 -0.8(10) no . . . .
N2 C3 C4 C5 177.1(6) no . . . .
C2 C3 C4 C5 -0.6(10) no . . . .
C3 C4 C5 C6 -0.0(11) no . . . .
C4 C5 C6 N1 -177.7(6) no . . . .
C4 C5 C6 C1 1.9(10) no . . . .
N1 C7 C8 C9 176.7(5) no . . . .
N1 C7 C12 S1 2.0(9) no . . . .
N1 C7 C12 C11 -175.9(5) no . . . .
C8 C7 C12 S1 -176.8(5) no . . . .
C8 C7 C12 C11 5.3(9) no . . . .
C12 C7 C8 C9 -4.5(9) no . . . .
C7 C8 C9 C10 0.9(11) no . . . .
C8 C9 C10 N3 -176.7(6) no . . . .
C8 C9 C10 C11 2.2(10) no . . . .
N3 C10 C11 C12 177.6(5) no . . . .
C9 C10 C11 C12 -1.3(9) no . . . .
C10 C11 C12 S1 179.4(5) no . . . .
C10 C11 C12 C7 -2.5(9) no . . . .
N2 C14 C15 C16 -177.3(7) no . . . .
N2 C14 C19 C18 171.8(6) no . . . .
N2 C14 C19 C20 -8.7(13) no . . . .
C15 C14 C19 C18 -6.1(13) no . . . .
C15 C14 C19 C20 173.5(8) no . . . .
C19 C14 C15 C16 0.5(15) no . . . .
C14 C15 C16 C17 5.6(16) no . . . .
C15 C16 C17 C18 -6.3(19) no . . . .
C16 C17 C18 C19 1(2) no . . . .
C17 C18 C19 C14 5.2(16) no . . . .
C17 C18 C19 C20 -174.4(10) no . . . .
C14 C19 C20 C21 -29.1(15) no . . . .
C18 C19 C20 C21 150.4(10) no . . . .
C19 C20 C21 C22 2.1(17) no . . . .
C20 C21 C22 C23 -149.4(9) no . . . .
C20 C21 C22 C27 27.9(16) no . . . .
C21 C22 C23 C24 177.2(8) no . . . .
C21 C22 C27 N2 7.3(13) no . . . .
C21 C22 C27 C26 -177.8(8) no . . . .
C23 C22 C27 N2 -175.5(7) no . . . .
C23 C22 C27 C26 -0.6(12) no . . . .
C27 C22 C23 C24 -0.2(13) no . . . .
C22 C23 C24 C25 1.4(14) no . . . .
C23 C24 C25 C26 -1.9(14) no . . . .
C24 C25 C26 C27 1.1(13) no . . . .
C25 C26 C27 N2 175.1(7) no . . . .
C25 C26 C27 C22 0.1(12) no . . . .
N3 C28 C29 C30 -173.0(5) no . . . .
N3 C28 C33 C32 174.2(5) no . . . .
N3 C28 C33 C34 -8.9(9) no . . . .
C29 C28 C33 C32 -0.0(9) no . . . .
C29 C28 C33 C34 176.9(6) no . . . .
C33 C28 C29 C30 1.1(10) no . . . .
C28 C29 C30 C31 -0.6(11) no . . . .
C29 C30 C31 C32 -1.0(12) no . . . .
C30 C31 C32 C33 2.1(12) no . . . .
C31 C32 C33 C28 -1.6(10) no . . . .
C31 C32 C33 C34 -178.6(6) no . . . .
C28 C33 C34 C35 -27.1(11) no . . . .
C32 C33 C34 C35 149.7(7) no . . . .
C33 C34 C35 C36 -1.8(12) no . . . .
C34 C35 C36 C37 -146.7(7) no . . . .
C34 C35 C36 C41 29.9(11) no . . . .
C35 C36 C37 C38 175.3(6) no . . . .
C35 C36 C41 N3 7.7(9) no . . . .
C35 C36 C41 C40 -174.8(6) no . . . .
C37 C36 C41 N3 -175.5(5) no . . . .
C37 C36 C41 C40 2.0(9) no . . . .
C41 C36 C37 C38 -1.5(10) no . . . .
C36 C37 C38 C39 -0.8(11) no . . . .
C37 C38 C39 C40 2.6(11) no . . . .
C38 C39 C40 C41 -2.1(11) no . . . .
C39 C40 C41 N3 177.2(6) no . . . .
C39 C40 C41 C36 -0.2(10) no . . . .
Cl1 C42 C43 C44 -178.5(6) no . . . .
Cl1 C42 C47 C46 177.8(6) no . . . .
C43 C42 C47 C46 1.0(13) no . . . .
C47 C42 C43 C44 -1.8(13) no . . . .
C42 C43 C44 C45 -0.2(14) no . . . .
C43 C44 C45 C46 2.9(14) no . . . .
C44 C45 C46 C47 -3.6(13) no . . . .
C45 C46 C47 C42 1.6(13) 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 3.151(6) no . .
N2 C20 2.913(11) no . .
N2 C21 2.903(11) no . .
N3 C34 2.867(9) no . .
N3 C35 2.860(9) no . .
C1 C4 2.792(10) no . .
C1 C7 2.941(10) no . .
C2 C5 2.769(11) no . .
C2 C14 2.844(11) no . .
C2 C15 3.272(12) no . .
C2 C19 3.598(12) no . .
C3 C6 2.844(10) no . .
C3 C15 3.213(13) no . .
C3 C19 3.328(13) no . .
C3 C22 3.348(11) no . .
C3 C26 3.212(11) no . .
C4 C26 3.243(11) no . .
C4 C27 2.859(11) no . .
C5 C13 2.789(11) no . .
C6 C12 2.944(9) no . .
C7 C10 2.832(9) no . .
C8 C11 2.780(10) no . .
C8 C13 2.855(11) no . .
C9 C12 2.765(10) no . .
C9 C36 3.536(10) no . .
C9 C40 3.417(10) no . .
C9 C41 2.871(10) no . .
C10 C29 3.254(10) no . .
C10 C33 3.284(9) no . .
C10 C34 3.539(10) no . .
C10 C35 3.536(9) no . .
C10 C36 3.302(9) no . .
C10 C40 3.281(10) no . .
C11 C28 2.823(9) no . .
C11 C29 3.267(10) no . .
C11 C33 3.549(9) no . .
C14 C17 2.720(17) no . .
C14 C21 3.101(14) no . .
C14 C22 3.094(12) no . .
C14 C26 3.480(12) no . .
C15 C18 2.829(17) no . .
C15 C27 3.419(12) no . .
C16 C19 2.871(16) no . .
C19 C22 3.087(14) no . .
C19 C27 3.083(13) no . .
C20 C27 3.096(13) no . .
C22 C25 2.810(12) no . .
C23 C26 2.818(12) no . .
C24 C27 2.763(12) no . .
C28 C31 2.776(10) no . .
C28 C35 3.079(10) no . .
C28 C36 3.101(10) no . .
C28 C40 3.436(10) no . .
C29 C32 2.771(11) no . .
C29 C41 3.468(11) no . .
C30 C33 2.819(11) no . .
C33 C36 3.124(10) no . .
C33 C41 3.104(10) no . .
C34 C41 3.088(10) no . .
C36 C39 2.823(10) no . .
C37 C40 2.751(11) no . .
C38 C41 2.769(11) no . .
C42 C45 2.749(13) no . .
C43 C46 2.750(13) no . .
C44 C47 2.757(13) no . .
Br1 C43 3.490(9) no . .
S1 C33 3.583(7) no . 2_756
S1 C36 3.598(7) no . 2_756
N1 C31 3.288(10) no . 2_756
C1 C32 3.541(10) no . 2_756
C2 C45 3.456(12) no . .
C6 C32 3.454(10) no . 2_756
C7 C30 3.416(11) no . 2_756
C7 C31 3.461(11) no . 2_756
C12 C29 3.555(10) no . 2_756
C13 C31 3.495(11) no . 2_756
C13 C38 3.579(11) no . 3_756
C18 C44 3.493(17) no . 2_656
C18 C45 3.420(17) no . 2_656
C21 C47 3.527(14) no . 2_656
C29 C12 3.555(10) no . 2_746
C30 C7 3.416(11) no . 2_746
C31 N1 3.288(10) no . 2_746
C31 C7 3.461(11) no . 2_746
C31 C13 3.495(11) no . 2_746
C32 C1 3.541(10) no . 2_746
C32 C6 3.454(10) no . 2_746
C33 S1 3.583(7) no . 2_746
C36 S1 3.598(7) no . 2_746
C38 C13 3.579(11) no . 3_756
C38 C47 3.561(12) no . 2_746
C43 Br1 3.490(9) no . .
C44 C18 3.493(17) no . 2_646
C45 C2 3.456(12) no . .
C45 C18 3.420(17) no . 2_646
C47 C21 3.527(14) no . 2_646
C47 C38 3.561(12) no . 2_756
Cl1 H30 2.7897 no . .
Cl1 H34 2.7883 no . .
S1 H1 2.6883 no . .
S1 H6 2.6835 no . .
N1 H3 2.5709 no . .
N1 H4 2.6067 no . .
N2 H1 2.5901 no . .
N2 H2 2.5848 no . .
N2 H10 2.5394 no . .
N2 H19 2.5681 no . .
N3 H5 2.6192 no . .
N3 H6 2.5855 no . .
N3 H20 2.6086 no . .
N3 H29 2.5912 no . .
C1 H3 3.2442 no . .
C2 H2 3.2543 no . .
C2 H10 3.2621 no . .
C3 H3 3.2562 no . .
C3 H10 3.1685 no . .
C3 H19 3.1875 no . .
C4 H1 3.2490 no . .
C4 H19 3.2262 no . .
C5 H7 2.7915 no . .
C5 H9 2.6564 no . .
C6 H1 3.2841 no . .
C6 H2 3.2812 no . .
C6 H7 2.6807 no . .
C6 H8 3.2486 no . .
C6 H9 2.6835 no . .
C7 H5 3.2577 no . .
C7 H6 3.2855 no . .
C7 H7 3.0608 no . .
C7 H8 2.4949 no . .
C7 H9 3.1098 no . .
C8 H7 3.5212 no . .
C8 H8 2.3644 no . .
C8 H9 3.4720 no . .
C9 H6 3.2610 no . .
C9 H29 3.5114 no . .
C10 H4 3.2420 no . .
C10 H20 3.2912 no . .
C10 H29 3.3109 no . .
C11 H5 3.2542 no . .
C11 H20 3.3325 no . .
C12 H4 3.2565 no . .
C13 H3 2.4221 no . .
C13 H4 2.5123 no . .
C14 H1 2.4952 no . .
C14 H11 3.2381 no . .
C14 H13 3.2680 no . .
C14 H14 3.2806 no . .
C15 H1 2.7248 no . .
C15 H12 3.2595 no . .
C16 H1 3.5596 no . .
C16 H13 3.3263 no . .
C17 H10 3.2766 no . .
C18 H11 3.3241 no . .
C18 H14 2.5959 no . .
C19 H1 3.1893 no . .
C19 H10 3.2651 no . .
C19 H12 3.2493 no . .
C19 H15 3.2617 no . .
C20 H13 2.6187 no . .
C21 H16 2.6695 no . .
C22 H2 3.2520 no . .
C22 H14 3.3099 no . .
C22 H17 3.2735 no . .
C22 H19 3.2606 no . .
C23 H15 2.6557 no . .
C23 H18 3.2531 no . .
C24 H19 3.2613 no . .
C25 H2 3.5069 no . .
C25 H16 3.2644 no . .
C26 H2 2.6989 no . .
C26 H17 3.2493 no . .
C27 H2 2.5369 no . .
C27 H10 3.5173 no . .
C27 H15 3.2597 no . .
C27 H16 3.2804 no . .
C27 H18 3.2377 no . .
C28 H6 2.4946 no . .
C28 H21 3.2441 no . .
C28 H23 3.2490 no . .
C28 H24 3.2603 no . .
C28 H29 3.5642 no . .
C29 H6 2.6687 no . .
C29 H22 3.2356 no . .
C30 H6 3.4497 no . .
C30 H23 3.2248 no . .
C31 H20 3.2312 no . .
C32 H21 3.2341 no . .
C32 H24 2.6177 no . .
C33 H6 3.2019 no . .
C33 H20 3.2728 no . .
C33 H22 3.2870 no . .
C33 H25 3.2789 no . .
C34 H23 2.6162 no . .
C35 H26 2.6470 no . .
C36 H5 3.1286 no . .
C36 H24 3.2886 no . .
C36 H27 3.2633 no . .
C36 H29 3.2629 no . .
C37 H25 2.6707 no . .
C37 H28 3.2190 no . .
C38 H29 3.2466 no . .
C39 H26 3.2138 no . .
C40 H5 2.8883 no . .
C40 H27 3.2482 no . .
C41 H5 2.5415 no . .
C41 H20 3.5920 no . .
C41 H25 3.2588 no . .
C41 H26 3.2426 no . .
C41 H28 3.2456 no . .
C42 H31 3.2106 no . .
C42 H33 3.2247 no . .
C43 H32 3.1911 no . .
C43 H34 3.2281 no . .
C44 H33 3.2365 no . .
C45 H30 3.1854 no . .
C45 H34 3.2555 no . .
C46 H31 3.2465 no . .
C47 H30 3.2249 no . .
C47 H32 3.2426 no . .
H1 H10 2.8524 no . .
H2 H3 2.3169 no . .
H2 H19 2.8096 no . .
H3 H7 2.3791 no . .
H3 H8 3.3653 no . .
H3 H9 2.0791 no . .
H4 H5 2.2626 no . .
H4 H7 3.2152 no . .
H4 H8 1.7937 no . .
H4 H9 3.0404 no . .
H5 H29 3.1075 no . .
H6 H20 2.8283 no . .
H10 H11 2.3981 no . .
H10 H19 3.5511 no . .
H11 H12 2.3903 no . .
H12 H13 2.2840 no . .
H13 H14 2.4450 no . .
H14 H15 2.1649 no . .
H15 H16 2.5172 no . .
H16 H17 2.2891 no . .
H17 H18 2.3276 no . .
H18 H19 2.3265 no . .
H20 H21 2.3348 no . .
H21 H22 2.2851 no . .
H22 H23 2.3239 no . .
H23 H24 2.4682 no . .
H24 H25 2.1528 no . .
H25 H26 2.5214 no . .
H26 H27 2.2613 no . .
H27 H28 2.3281 no . .
H28 H29 2.3381 no . .
H30 H31 2.2846 no . .
H31 H32 2.2754 no . .
H32 H33 2.3670 no . .
H33 H34 2.2991 no . .
Br1 H19 3.1903 no . 1_545
Br1 H30 2.8513 no . .
Br1 H31 3.2565 no . .
Br2 H2 3.1447 no . 1_545
Br2 H3 3.3386 no . 1_545
Br2 H15 3.5344 no . 3_656
Br2 H16 2.8090 no . 3_656
Br2 H27 3.1883 no . 3_746
Br2 H28 3.5111 no . 3_746
Br2 H34 3.1831 no . 4_544
Br3 H7 3.5872 no . 1_545
Br3 H7 3.5807 no . 3_756
Br3 H21 3.5195 no . 4_544
Br3 H22 3.1503 no . 2_746
Br3 H22 3.0224 no . 4_544
Br3 H23 3.4326 no . 2_746
Br3 H28 3.3677 no . 3_746
Br4 H4 3.3266 no . .
Br4 H5 3.5470 no . 3_756
Br4 H8 3.5001 no . .
Br4 H9 3.3914 no . .
Br4 H21 3.3699 no . 4_544
Br4 H25 3.2969 no . 3_756
Cl1 H10 3.2870 no . 1_545
Cl1 H20 3.4774 no . .
Cl1 H21 3.5045 no . .
Cl1 H24 3.2840 no . 2_746
Cl1 H25 2.8676 no . 2_746
N1 H22 3.2243 no . 2_756
C1 H23 3.5467 no . 2_756
C2 H32 3.2430 no . .
C4 H17 3.4712 no . 3_666
C5 H23 3.5794 no . 2_756
C6 H23 3.3426 no . 2_756
C7 H21 3.5314 no . 2_756
C8 H21 3.4774 no . 2_756
C11 H20 3.5536 no . 2_756
C13 H5 3.5767 no . 3_756
C13 H22 3.0298 no . 2_756
C15 H14 3.3283 no . 2_656
C15 H25 3.2361 no . 2_756
C15 H26 3.5338 no . 2_756
C16 H14 3.0578 no . 2_656
C16 H25 3.4362 no . 2_756
C16 H26 3.0279 no . 2_756
C17 H26 3.5383 no . 2_756
C17 H32 3.5118 no . 2_656
C17 H33 3.1295 no . .
C18 H32 3.5249 no . 2_656
C18 H33 2.8262 no . .
C19 H32 3.1580 no . .
C19 H33 3.2580 no . .
C20 H32 2.9804 no . .
C21 H34 3.3690 no . 2_656
C23 H2 3.4740 no . 3_666
C23 H34 3.5132 no . 2_656
C24 H2 3.5500 no . 3_666
C24 H12 3.1611 no . 2_656
C25 H12 3.0347 no . 2_656
C25 H13 3.5988 no . 2_656
C26 H13 3.2438 no . 2_656
C26 H31 3.4732 no . 1_565
C27 H13 3.4745 no . 2_656
C30 H28 3.4004 no . 2_756
C30 H29 3.4858 no . 2_756
C31 H7 2.9953 no . 2_746
C31 H28 3.3565 no . 2_756
C31 H29 2.8857 no . 2_756
C32 H7 3.5853 no . 2_746
C32 H29 2.8490 no . 2_756
C33 H20 3.5222 no . 2_756
C33 H29 3.4240 no . 2_756
C34 H10 3.5987 no . 2_746
C34 H20 3.0225 no . 2_756
C35 H1 3.4262 no . 2_746
C35 H10 3.2641 no . 2_746
C37 H9 3.2679 no . 3_756
C38 H3 3.4845 no . 3_756
C38 H7 3.5272 no . 3_756
C38 H9 2.8710 no . 3_756
C38 H34 3.0042 no . 2_746
C39 H7 3.3550 no . 3_756
C39 H9 3.2813 no . 3_756
C40 H6 3.5203 no . 2_746
C43 H10 3.4813 no . 1_545
C43 H13 3.4223 no . 2_646
C43 H19 3.3568 no . 1_545
C44 H13 3.1560 no . 2_646
C44 H19 3.4035 no . 1_545
C45 H1 3.1875 no . .
C45 H13 3.4303 no . 2_646
C45 H14 3.5396 no . .
C46 H1 3.2162 no . .
C47 H27 3.2618 no . 2_756
H1 C35 3.4262 no . 2_756
H1 C45 3.1875 no . .
H1 C46 3.2162 no . .
H1 H25 3.5893 no . 2_756
H1 H26 3.4496 no . 2_756
H1 H32 3.0656 no . .
H1 H33 3.0816 no . .
H2 Br2 3.1447 no . 1_565
H2 C23 3.4740 no . 3_666
H2 C24 3.5500 no . 3_666
H2 H16 2.8882 no . 3_666
H2 H17 3.0070 no . 3_666
H3 Br2 3.3386 no . 1_565
H3 C38 3.4845 no . 3_756
H3 H27 2.9147 no . 3_756
H4 Br4 3.3266 no . .
H4 H4 2.8937 no . 3_756
H4 H5 3.2829 no . 3_756
H5 Br4 3.5470 no . 3_756
H5 C13 3.5767 no . 3_756
H5 H4 3.2829 no . 3_756
H5 H8 2.8103 no . 3_756
H6 C40 3.5203 no . 2_756
H6 H29 3.3752 no . 2_756
H7 Br3 3.5872 no . 1_565
H7 Br3 3.5807 no . 3_756
H7 C31 2.9953 no . 2_756
H7 C32 3.5853 no . 2_756
H7 C38 3.5272 no . 3_756
H7 C39 3.3550 no . 3_756
H7 H22 2.3829 no . 2_756
H7 H23 3.4645 no . 2_756
H7 H27 3.5335 no . 3_756
H7 H28 3.2665 no . 3_756
H8 Br4 3.5001 no . .
H8 H5 2.8103 no . 3_756
H8 H22 3.1853 no . 2_756
H9 Br4 3.3914 no . .
H9 C37 3.2679 no . 3_756
H9 C38 2.8710 no . 3_756
H9 C39 3.2813 no . 3_756
H9 H26 3.5236 no . 3_756
H9 H27 2.8848 no . 3_756
H9 H28 3.5595 no . 3_756
H10 Cl1 3.2870 no . 1_565
H10 C34 3.5987 no . 2_756
H10 C35 3.2641 no . 2_756
H10 C43 3.4813 no . 1_565
H10 H14 3.5263 no . 2_656
H10 H24 3.2975 no . 2_756
H10 H25 2.7039 no . 2_756
H10 H30 3.0643 no . 1_565
H11 H14 2.9825 no . 2_656
H11 H15 3.5544 no . 2_656
H11 H25 3.1744 no . 2_756
H11 H26 2.9295 no . 2_756
H12 C24 3.1611 no . 2_646
H12 C25 3.0347 no . 2_646
H12 H17 3.2991 no . 2_646
H12 H18 3.0684 no . 2_646
H12 H33 3.3552 no . .
H13 C25 3.5988 no . 2_646
H13 C26 3.2438 no . 2_646
H13 C27 3.4745 no . 2_646
H13 C43 3.4223 no . 2_656
H13 C44 3.1560 no . 2_656
H13 C45 3.4303 no . 2_656
H13 H19 3.3704 no . 2_646
H13 H31 3.3009 no . 2_656
H13 H33 2.9348 no . .
H14 C15 3.3283 no . 2_646
H14 C16 3.0578 no . 2_646
H14 C45 3.5396 no . .
H14 H10 3.5263 no . 2_646
H14 H11 2.9825 no . 2_646
H14 H32 2.7179 no . .
H15 Br2 3.5344 no . 3_656
H15 H11 3.5544 no . 2_646
H15 H34 3.3266 no . 2_656
H16 Br2 2.8090 no . 3_656
H16 H2 2.8882 no . 3_666
H16 H27 3.5594 no . 1_465
H16 H34 3.1026 no . 2_656
H17 C4 3.4712 no . 3_666
H17 H2 3.0070 no . 3_666
H17 H12 3.2991 no . 2_656
H18 H12 3.0684 no . 2_656
H18 H31 3.2378 no . 1_565
H19 Br1 3.1903 no . 1_565
H19 C43 3.3568 no . 1_565
H19 C44 3.4035 no . 1_565
H19 H13 3.3704 no . 2_656
H19 H30 2.8303 no . 1_565
H19 H31 2.9194 no . 1_565
H20 Cl1 3.4774 no . .
H20 C11 3.5536 no . 2_746
H20 C33 3.5222 no . 2_746
H20 C34 3.0225 no . 2_746
H20 H24 2.6876 no . 2_746
H21 Br3 3.5195 no . 4_545
H21 Br4 3.3699 no . 4_545
H21 Cl1 3.5045 no . .
H21 C7 3.5314 no . 2_746
H21 C8 3.4774 no . 2_746
H21 H28 3.3011 no . 2_756
H22 Br3 3.1503 no . 2_756
H22 Br3 3.0224 no . 4_545
H22 N1 3.2243 no . 2_746
H22 C13 3.0298 no . 2_746
H22 H7 2.3829 no . 2_746
H22 H8 3.1853 no . 2_746
H22 H28 3.2156 no . 2_756
H22 H29 3.0501 no . 2_756
H23 Br3 3.4326 no . 2_756
H23 C1 3.5467 no . 2_746
H23 C5 3.5794 no . 2_746
H23 C6 3.3426 no . 2_746
H23 H7 3.4645 no . 2_746
H23 H29 3.0091 no . 2_756
H24 Cl1 3.2840 no . 2_756
H24 H10 3.2975 no . 2_746
H24 H20 2.6876 no . 2_756
H24 H30 3.4238 no . 2_756
H25 Br4 3.2969 no . 3_756
H25 Cl1 2.8676 no . 2_756
H25 C15 3.2361 no . 2_746
H25 C16 3.4362 no . 2_746
H25 H1 3.5893 no . 2_746
H25 H10 2.7039 no . 2_746
H25 H11 3.1744 no . 2_746
H26 C15 3.5338 no . 2_746
H26 C16 3.0279 no . 2_746
H26 C17 3.5383 no . 2_746
H26 H1 3.4496 no . 2_746
H26 H9 3.5236 no . 3_756
H26 H11 2.9295 no . 2_746
H26 H33 3.4795 no . 2_746
H27 Br2 3.1883 no . 3_746
H27 C47 3.2618 no . 2_746
H27 H3 2.9147 no . 3_756
H27 H7 3.5335 no . 3_756
H27 H9 2.8848 no . 3_756
H27 H16 3.5594 no . 1_645
H27 H34 2.5347 no . 2_746
H28 Br2 3.5111 no . 3_746
H28 Br3 3.3677 no . 3_746
H28 C30 3.4004 no . 2_746
H28 C31 3.3565 no . 2_746
H28 H7 3.2665 no . 3_756
H28 H9 3.5595 no . 3_756
H28 H21 3.3011 no . 2_746
H28 H22 3.2156 no . 2_746
H29 C30 3.4858 no . 2_746
H29 C31 2.8857 no . 2_746
H29 C32 2.8490 no . 2_746
H29 C33 3.4240 no . 2_746
H29 H6 3.3752 no . 2_746
H29 H22 3.0501 no . 2_746
H29 H23 3.0091 no . 2_746
H30 Br1 2.8513 no . .
H30 H10 3.0643 no . 1_545
H30 H19 2.8303 no . 1_545
H30 H24 3.4238 no . 2_746
H31 Br1 3.2565 no . .
H31 C26 3.4732 no . 1_545
H31 H13 3.3009 no . 2_646
H31 H18 3.2378 no . 1_545
H31 H19 2.9194 no . 1_545
H32 C2 3.2430 no . .
H32 C17 3.5118 no . 2_646
H32 C18 3.5249 no . 2_646
H32 C19 3.1580 no . .
H32 C20 2.9804 no . .
H32 H1 3.0656 no . .
H32 H14 2.7179 no . .
H33 C17 3.1295 no . .
H33 C18 2.8262 no . .
H33 C19 3.2580 no . .
H33 H1 3.0816 no . .
H33 H12 3.3552 no . .
H33 H13 2.9348 no . .
H33 H26 3.4795 no . 2_756
H34 Br2 3.1831 no . 4_545
H34 C21 3.3690 no . 2_646
H34 C23 3.5132 no . 2_646
H34 C38 3.0042 no . 2_756
H34 H15 3.3266 no . 2_646
H34 H16 3.1026 no . 2_646
H34 H27 2.5347 no . 2_756

#==============================================================================
# start Validation Reply Form
_vrf_PLAT601_1c_PTZ_IMS_GaBr4    
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        227 Ang3  
RESPONSE: Disordered solvents are present in these voids.
;
# end Validation Reply Form
#==============================================================================
# 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_1e_PTZ_PTZ2_SbF6
_database_code_depnum_ccdc_archive 'CCDC 1572188'
_audit_update_record             
;
2017-09-01 deposited with the CCDC.
2017-12-05 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C44 H33 F6 N3 S3 Sb'
_chemical_formula_moiety         'C44 H33 F6 N3 S3 Sb'
_chemical_formula_weight         935.69
_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                   17.920(6)
_cell_length_b                   8.445(3)
_cell_length_c                   26.392(9)
_cell_angle_alpha                90.0000
_cell_angle_beta                 91.079(4)
_cell_angle_gamma                90.0000
_cell_volume                     3993(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10631
_cell_measurement_theta_min      4.05
_cell_measurement_theta_max      27.48
_cell_measurement_temperature    150(2)
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.01
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1884.00
_exptl_absorpt_coefficient_mu    0.911
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.754
_exptl_absorpt_correction_T_max  0.833

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

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            39213
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_full        27.46
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_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             9025
_reflns_number_gt                8154
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0480
_refine_ls_wR_factor_ref         0.1326
_refine_ls_number_restraints     ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         9025
_refine_ls_number_parameters     558
_refine_ls_goodness_of_fit_ref   1.347
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[0.0010Fo² + 1.0000σ(Fo²)]/(4Fo²)'
_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         1.420
_refine_diff_density_min         -0.897
_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)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 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)
;
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 0.758960(10) 0.53769(3) 0.523730(10) 0.03517(8) Uani 1.0 4 d . . .
S1 S 0.72412(4) 1.01596(9) 0.74804(2) 0.02636(18) Uani 1.0 4 d . . .
S2 S 1.14137(4) 1.08982(9) 0.76735(3) 0.03038(19) Uani 1.0 4 d . . .
S3 S 0.34050(4) 0.99794(10) 0.73397(3) 0.0330(2) Uani 1.0 4 d . . .
F1 F 0.82754(16) 0.6977(4) 0.53683(10) 0.0826(9) Uani 1.0 4 d . . .
F2 F 0.79978(16) 0.4147(3) 0.57559(9) 0.0737(9) Uani 1.0 4 d . . .
F3 F 0.69500(18) 0.6321(4) 0.56930(10) 0.0879(10) Uani 1.0 4 d . . .
F4 F 0.68844(14) 0.3808(3) 0.51071(10) 0.0718(9) Uani 1.0 4 d . . .
F5 F 0.71752(13) 0.6592(3) 0.47137(8) 0.0608(7) Uani 1.0 4 d . . .
F6 F 0.82111(16) 0.4467(4) 0.47644(10) 0.0815(10) Uani 1.0 4 d . . .
N1 N 0.72772(12) 1.0099(3) 0.63015(8) 0.0221(6) Uani 1.0 4 d . . .
N2 N 0.99200(11) 1.2039(3) 0.72905(8) 0.0229(6) Uani 1.0 4 d . . .
N3 N 0.46678(12) 0.7769(3) 0.71929(8) 0.0242(6) Uani 1.0 4 d . . .
C1 C 0.79958(14) 1.0507(3) 0.70921(10) 0.0218(7) Uani 1.0 4 d . . .
C2 C 0.86537(14) 1.0978(4) 0.73401(9) 0.0224(7) Uani 1.0 4 d . . .
C3 C 0.92768(13) 1.1428(4) 0.70630(10) 0.0225(7) Uani 1.0 4 d . . .
C4 C 0.92420(14) 1.1171(4) 0.65332(10) 0.0252(7) Uani 1.0 4 d . . .
C5 C 0.85992(15) 1.0686(4) 0.62927(10) 0.0250(7) Uani 1.0 4 d . . .
C6 C 0.79363(14) 1.0425(3) 0.65596(10) 0.0208(7) Uani 1.0 4 d . . .
C7 C 0.66545(14) 0.9457(3) 0.65281(10) 0.0215(7) Uani 1.0 4 d . . .
C8 C 0.60563(14) 0.8869(4) 0.62339(10) 0.0247(7) Uani 1.0 4 d . . .
C9 C 0.54159(14) 0.8305(4) 0.64483(10) 0.0257(7) Uani 1.0 4 d . . .
C10 C 0.53349(13) 0.8278(3) 0.69797(10) 0.0212(7) Uani 1.0 4 d . . .
C11 C 0.59387(14) 0.8809(4) 0.72771(9) 0.0216(7) Uani 1.0 4 d . . .
C12 C 0.65748(14) 0.9394(3) 0.70606(10) 0.0217(7) Uani 1.0 4 d . . .
C13 C 0.72300(17) 1.0435(4) 0.57565(11) 0.0315(8) Uani 1.0 4 d . . .
C14 C 1.12526(14) 1.2013(4) 0.71184(10) 0.0253(7) Uani 1.0 4 d . . .
C15 C 1.18484(15) 1.2411(4) 0.68060(11) 0.0314(8) Uani 1.0 4 d . . .
C16 C 1.17257(16) 1.3337(4) 0.63801(12) 0.0351(9) Uani 1.0 4 d . . .
C17 C 1.10309(16) 1.3948(4) 0.62762(11) 0.0310(8) Uani 1.0 4 d . . .
C18 C 1.04350(16) 1.3562(4) 0.65834(10) 0.0278(7) Uani 1.0 4 d . . .
C19 C 1.05382(14) 1.2544(4) 0.69889(10) 0.0239(7) Uani 1.0 4 d . . .
C20 C 1.00241(15) 1.2213(4) 0.78250(10) 0.0244(7) Uani 1.0 4 d . . .
C21 C 0.94937(16) 1.2921(4) 0.81289(11) 0.0285(8) Uani 1.0 4 d . . .
C22 C 0.96120(17) 1.2990(4) 0.86512(11) 0.0354(9) Uani 1.0 4 d . . .
C23 C 1.02618(17) 1.2423(4) 0.88713(11) 0.0372(9) Uani 1.0 4 d . . .
C24 C 1.08112(17) 1.1817(4) 0.85684(11) 0.0331(8) Uani 1.0 4 d . . .
C25 C 1.06984(15) 1.1703(4) 0.80459(10) 0.0271(7) Uani 1.0 4 d . . .
C26 C 0.39226(15) 0.9061(4) 0.78341(11) 0.0279(8) Uani 1.0 4 d . . .
C27 C 0.37472(18) 0.9347(4) 0.83376(12) 0.0370(9) Uani 1.0 4 d . . .
C28 C 0.41555(18) 0.8613(4) 0.87165(12) 0.0385(9) Uani 1.0 4 d . . .
C29 C 0.47241(16) 0.7577(4) 0.86053(11) 0.0329(8) Uani 1.0 4 d . . .
C30 C 0.48980(15) 0.7271(4) 0.81009(10) 0.0260(7) Uani 1.0 4 d . . .
C31 C 0.45065(14) 0.8044(4) 0.77140(10) 0.0227(7) Uani 1.0 4 d . . .
C32 C 0.40348(14) 0.7442(4) 0.68700(10) 0.0255(7) Uani 1.0 4 d . . .
C33 C 0.40324(16) 0.6154(4) 0.65417(10) 0.0294(8) Uani 1.0 4 d . . .
C34 C 0.34258(18) 0.5918(4) 0.62141(11) 0.0362(9) Uani 1.0 4 d . . .
C35 C 0.28169(17) 0.6927(4) 0.62293(12) 0.0406(9) Uani 1.0 4 d . . .
C36 C 0.28041(16) 0.8162(4) 0.65698(12) 0.0361(9) Uani 1.0 4 d . . .
C37 C 0.34137(15) 0.8425(4) 0.68975(11) 0.0288(8) Uani 1.0 4 d . . .
C38 C 0.9622(7) 1.1354(11) 0.5100(3) 0.112(3) Uani 1.0 4 d . . .
C39 C 0.9273(4) 1.0092(16) 0.4857(3) 0.105(3) Uani 1.0 4 d . . .
C40 C 0.9668(7) 0.8772(11) 0.47611(19) 0.106(3) Uani 1.0 4 d . . .
C41 C 0.8509(11) 1.0128(19) 0.4660(6) 0.143(7) Uani 0.5000 4 d . . .
C42 C 0.5622(4) 0.9280(9) 0.48307(18) 0.0829(19) Uani 1.0 4 d . . .
C43 C 0.5044(4) 0.8368(7) 0.50202(18) 0.0813(19) Uani 1.0 4 d . . .
C44 C 0.4411(4) 0.9159(9) 0.51931(18) 0.0829(19) Uani 1.0 4 d . . .
C45 C 0.5101(7) 0.6602(15) 0.5058(4) 0.092(4) Uani 0.5000 4 d . . .
H1 H 0.8679 1.0988 0.7692 0.0271 Uiso 1.0 4 calc R . .
H2 H 0.9668 1.1338 0.6344 0.0303 Uiso 1.0 4 calc R . .
H3 H 0.8597 1.0525 0.5944 0.0298 Uiso 1.0 4 calc R . .
H4 H 0.6097 0.8851 0.5883 0.0296 Uiso 1.0 4 calc R . .
H5 H 0.5026 0.7948 0.6241 0.0307 Uiso 1.0 4 calc R . .
H6 H 0.5909 0.8768 0.7628 0.0261 Uiso 1.0 4 calc R . .
H7 H 0.7507 1.1381 0.5686 0.0378 Uiso 1.0 4 calc R . .
H8 H 0.7437 0.9564 0.5573 0.0381 Uiso 1.0 4 calc R . .
H9 H 0.6718 1.0581 0.5654 0.0376 Uiso 1.0 4 calc R . .
H10 H 1.2326 1.2042 0.6883 0.0378 Uiso 1.0 4 calc R . .
H11 H 1.2117 1.3543 0.6163 0.0422 Uiso 1.0 4 calc R . .
H12 H 1.0958 1.4621 0.6001 0.0373 Uiso 1.0 4 calc R . .
H13 H 0.9966 1.3997 0.6519 0.0333 Uiso 1.0 4 calc R . .
H14 H 0.9061 1.3340 0.7982 0.0341 Uiso 1.0 4 calc R . .
H15 H 0.9249 1.3439 0.8853 0.0424 Uiso 1.0 4 calc R . .
H16 H 1.0326 1.2431 0.9222 0.0444 Uiso 1.0 4 calc R . .
H17 H 1.1263 1.1486 0.8712 0.0395 Uiso 1.0 4 calc R . .
H18 H 0.3358 1.0026 0.8416 0.0445 Uiso 1.0 4 calc R . .
H19 H 0.4049 0.8820 0.9054 0.0464 Uiso 1.0 4 calc R . .
H20 H 0.4991 0.7077 0.8865 0.0393 Uiso 1.0 4 calc R . .
H21 H 0.5274 0.6556 0.8024 0.0309 Uiso 1.0 4 calc R . .
H22 H 0.4436 0.5463 0.6541 0.0352 Uiso 1.0 4 calc R . .
H23 H 0.3428 0.5079 0.5986 0.0433 Uiso 1.0 4 calc R . .
H24 H 0.2419 0.6776 0.6004 0.0484 Uiso 1.0 4 calc R . .
H25 H 0.2386 0.8809 0.6588 0.0432 Uiso 1.0 4 calc R . .
H26 H 0.9349 1.2269 0.5162 0.1351 Uiso 1.0 4 calc R . .
H27 H 0.9440 0.7929 0.4592 0.1276 Uiso 1.0 4 calc R . .
H28 H 0.8285 1.1117 0.4753 0.1719 Uiso 0.5000 4 calc R . .
H29 H 0.8229 0.9271 0.4801 0.1719 Uiso 0.5000 4 calc R . .
H30 H 0.8509 1.0035 0.4298 0.1719 Uiso 0.5000 4 calc R . .
H31 H 0.6046 0.8765 0.4717 0.0990 Uiso 1.0 4 calc R . .
H32 H 0.4019 0.8576 0.5323 0.0991 Uiso 1.0 4 calc R . .
H33 H 0.5075 0.6298 0.5407 0.1097 Uiso 0.5000 4 calc R . .
H34 H 0.4697 0.6123 0.4870 0.1097 Uiso 0.5000 4 calc R . .
H35 H 0.5567 0.6252 0.4923 0.1097 Uiso 0.5000 4 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_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 F1 1.855(3) yes . .
Sb1 F2 1.857(3) yes . .
Sb1 F3 1.857(3) yes . .
Sb1 F4 1.859(3) yes . .
Sb1 F5 1.864(3) yes . .
Sb1 F6 1.855(3) yes . .
S1 C1 1.737(3) yes . .
S1 C12 1.738(3) yes . .
S2 C14 1.761(3) yes . .
S2 C25 1.766(3) yes . .
S3 C26 1.766(3) yes . .
S3 C37 1.756(3) yes . .
N1 C6 1.380(4) yes . .
N1 C7 1.387(4) yes . .
N1 C13 1.467(4) yes . .
N2 C3 1.389(4) yes . .
N2 C19 1.441(4) yes . .
N2 C20 1.427(4) yes . .
N3 C10 1.398(4) yes . .
N3 C31 1.430(4) yes . .
N3 C32 1.433(4) yes . .
C1 C2 1.396(4) yes . .
C1 C6 1.409(4) yes . .
C2 C3 1.399(4) yes . .
C3 C4 1.415(4) yes . .
C4 C5 1.367(4) yes . .
C5 C6 1.410(4) yes . .
C7 C8 1.403(4) yes . .
C7 C12 1.416(4) yes . .
C8 C9 1.374(4) yes . .
C9 C10 1.413(4) yes . .
C10 C11 1.398(4) yes . .
C11 C12 1.377(4) yes . .
C14 C15 1.402(4) yes . .
C14 C19 1.393(4) yes . .
C15 C16 1.384(5) yes . .
C16 C17 1.371(5) yes . .
C17 C18 1.392(4) yes . .
C18 C19 1.382(4) yes . .
C20 C21 1.390(4) yes . .
C20 C25 1.400(4) yes . .
C21 C22 1.392(5) yes . .
C22 C23 1.377(5) yes . .
C23 C24 1.378(5) yes . .
C24 C25 1.393(4) yes . .
C26 C27 1.392(5) yes . .
C26 C31 1.395(4) yes . .
C27 C28 1.375(5) yes . .
C28 C29 1.379(5) yes . .
C29 C30 1.397(4) yes . .
C30 C31 1.391(4) yes . .
C32 C33 1.391(4) yes . .
C32 C37 1.392(4) yes . .
C33 C34 1.391(5) yes . .
C34 C35 1.386(5) yes . .
C35 C36 1.377(5) yes . .
C36 C37 1.398(4) yes . .
C38 C39 1.388(15) yes . .
C38 C40 1.322(17) yes . 3_776
C39 C40 1.347(16) yes . .
C39 C41 1.45(2) yes . .
C42 C43 1.390(9) yes . .
C42 C44 1.321(11) yes . 3_676
C43 C44 1.401(9) yes . .
C43 C45 1.498(14) yes . .
C2 H1 0.930 no . .
C4 H2 0.930 no . .
C5 H3 0.930 no . .
C8 H4 0.930 no . .
C9 H5 0.930 no . .
C11 H6 0.930 no . .
C13 H7 0.960 no . .
C13 H8 0.960 no . .
C13 H9 0.960 no . .
C15 H10 0.930 no . .
C16 H11 0.930 no . .
C17 H12 0.930 no . .
C18 H13 0.930 no . .
C21 H14 0.930 no . .
C22 H15 0.930 no . .
C23 H16 0.930 no . .
C24 H17 0.930 no . .
C27 H18 0.930 no . .
C28 H19 0.930 no . .
C29 H20 0.930 no . .
C30 H21 0.930 no . .
C33 H22 0.930 no . .
C34 H23 0.930 no . .
C35 H24 0.930 no . .
C36 H25 0.930 no . .
C38 H26 0.930 no . .
C40 H27 0.930 no . .
C41 H28 0.960 no . .
C41 H29 0.960 no . .
C41 H30 0.960 no . .
C42 H31 0.930 no . .
C44 H32 0.930 no . .
C45 H33 0.960 no . .
C45 H34 0.960 no . .
C45 H35 0.960 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
F1 Sb1 F2 91.12(12) yes . . .
F1 Sb1 F3 88.93(13) yes . . .
F1 Sb1 F4 178.66(12) yes . . .
F1 Sb1 F5 89.45(12) yes . . .
F1 Sb1 F6 91.33(13) yes . . .
F2 Sb1 F3 90.12(12) yes . . .
F2 Sb1 F4 89.69(12) yes . . .
F2 Sb1 F5 179.39(11) yes . . .
F2 Sb1 F6 91.78(12) yes . . .
F3 Sb1 F4 90.01(13) yes . . .
F3 Sb1 F5 90.09(12) yes . . .
F3 Sb1 F6 178.08(13) yes . . .
F4 Sb1 F5 89.74(11) yes . . .
F4 Sb1 F6 89.71(13) yes . . .
F5 Sb1 F6 88.01(12) yes . . .
C1 S1 C12 102.70(13) yes . . .
C14 S2 C25 98.51(13) yes . . .
C26 S3 C37 98.73(14) yes . . .
C6 N1 C7 123.6(3) yes . . .
C6 N1 C13 118.6(3) yes . . .
C7 N1 C13 117.8(3) yes . . .
C3 N2 C19 120.8(3) yes . . .
C3 N2 C20 123.9(3) yes . . .
C19 N2 C20 115.4(2) yes . . .
C10 N3 C31 121.8(3) yes . . .
C10 N3 C32 119.5(3) yes . . .
C31 N3 C32 115.6(2) yes . . .
S1 C1 C2 115.6(2) yes . . .
S1 C1 C6 122.3(2) yes . . .
C2 C1 C6 121.9(3) yes . . .
C1 C2 C3 120.5(3) yes . . .
N2 C3 C2 122.6(3) yes . . .
N2 C3 C4 120.3(3) yes . . .
C2 C3 C4 117.0(3) yes . . .
C3 C4 C5 121.7(3) yes . . .
C4 C5 C6 121.7(3) yes . . .
N1 C6 C1 123.4(3) yes . . .
N1 C6 C5 120.4(3) yes . . .
C1 C6 C5 116.2(3) yes . . .
N1 C7 C8 120.8(3) yes . . .
N1 C7 C12 122.7(3) yes . . .
C8 C7 C12 116.5(3) yes . . .
C7 C8 C9 122.0(3) yes . . .
C8 C9 C10 121.1(3) yes . . .
N3 C10 C9 120.6(3) yes . . .
N3 C10 C11 122.1(3) yes . . .
C9 C10 C11 117.3(3) yes . . .
C10 C11 C12 121.3(3) yes . . .
S1 C12 C7 122.5(2) yes . . .
S1 C12 C11 115.7(2) yes . . .
C7 C12 C11 121.7(3) yes . . .
S2 C14 C15 120.2(2) yes . . .
S2 C14 C19 120.8(2) yes . . .
C15 C14 C19 119.0(3) yes . . .
C14 C15 C16 120.1(3) yes . . .
C15 C16 C17 120.4(3) yes . . .
C16 C17 C18 119.9(3) yes . . .
C17 C18 C19 120.3(3) yes . . .
N2 C19 C14 118.8(3) yes . . .
N2 C19 C18 121.2(3) yes . . .
C14 C19 C18 119.9(3) yes . . .
N2 C20 C21 122.4(3) yes . . .
N2 C20 C25 118.4(3) yes . . .
C21 C20 C25 119.1(3) yes . . .
C20 C21 C22 119.7(3) yes . . .
C21 C22 C23 121.0(3) yes . . .
C22 C23 C24 119.5(3) yes . . .
C23 C24 C25 120.5(3) yes . . .
S2 C25 C20 121.1(2) yes . . .
S2 C25 C24 119.0(3) yes . . .
C20 C25 C24 119.9(3) yes . . .
S3 C26 C27 120.3(3) yes . . .
S3 C26 C31 119.2(3) yes . . .
C27 C26 C31 120.5(3) yes . . .
C26 C27 C28 119.3(3) yes . . .
C27 C28 C29 121.1(3) yes . . .
C28 C29 C30 119.9(3) yes . . .
C29 C30 C31 119.6(3) yes . . .
N3 C31 C26 119.0(3) yes . . .
N3 C31 C30 121.5(3) yes . . .
C26 C31 C30 119.5(3) yes . . .
N3 C32 C33 120.9(3) yes . . .
N3 C32 C37 118.6(3) yes . . .
C33 C32 C37 120.4(3) yes . . .
C32 C33 C34 119.5(3) yes . . .
C33 C34 C35 120.0(3) yes . . .
C34 C35 C36 120.5(3) yes . . .
C35 C36 C37 120.1(3) yes . . .
S3 C37 C32 119.8(2) yes . . .
S3 C37 C36 120.9(3) yes . . .
C32 C37 C36 119.3(3) yes . . .
C39 C38 C40 119.3(9) yes . . 3_776
C38 C39 C40 119.2(9) yes . . .
C38 C39 C41 124.2(12) yes . . .
C40 C39 C41 116.5(11) yes . . .
C38 C40 C39 121.5(9) yes 3_776 . .
C43 C42 C44 122.5(6) yes . . 3_676
C42 C43 C44 117.8(6) yes . . .
C42 C43 C45 121.7(7) yes . . .
C44 C43 C45 120.5(7) yes . . .
C42 C44 C43 119.7(6) yes 3_676 . .
C1 C2 H1 119.731 no . . .
C3 C2 H1 119.749 no . . .
C3 C4 H2 118.988 no . . .
C5 C4 H2 119.310 no . . .
C4 C5 H3 119.374 no . . .
C6 C5 H3 118.935 no . . .
C7 C8 H4 118.874 no . . .
C9 C8 H4 119.102 no . . .
C8 C9 H5 119.586 no . . .
C10 C9 H5 119.311 no . . .
C10 C11 H6 119.293 no . . .
C12 C11 H6 119.365 no . . .
N1 C13 H7 109.372 no . . .
N1 C13 H8 109.366 no . . .
N1 C13 H9 109.768 no . . .
H7 C13 H8 109.441 no . . .
H7 C13 H9 109.439 no . . .
H8 C13 H9 109.442 no . . .
C14 C15 H10 119.949 no . . .
C16 C15 H10 119.918 no . . .
C15 C16 H11 119.758 no . . .
C17 C16 H11 119.891 no . . .
C16 C17 H12 120.027 no . . .
C18 C17 H12 120.032 no . . .
C17 C18 H13 120.083 no . . .
C19 C18 H13 119.652 no . . .
C20 C21 H14 119.759 no . . .
C22 C21 H14 120.497 no . . .
C21 C22 H15 119.353 no . . .
C23 C22 H15 119.639 no . . .
C22 C23 H16 120.288 no . . .
C24 C23 H16 120.242 no . . .
C23 C24 H17 120.045 no . . .
C25 C24 H17 119.431 no . . .
C26 C27 H18 120.265 no . . .
C28 C27 H18 120.445 no . . .
C27 C28 H19 119.655 no . . .
C29 C28 H19 119.261 no . . .
C28 C29 H20 120.151 no . . .
C30 C29 H20 119.911 no . . .
C29 C30 H21 120.296 no . . .
C31 C30 H21 120.068 no . . .
C32 C33 H22 119.939 no . . .
C34 C33 H22 120.512 no . . .
C33 C34 H23 119.994 no . . .
C35 C34 H23 119.988 no . . .
C34 C35 H24 119.515 no . . .
C36 C35 H24 119.982 no . . .
C35 C36 H25 120.148 no . . .
C37 C36 H25 119.719 no . . .
C39 C38 H26 119.043 no . . .
C40 C38 H26 121.629 no 3_776 . .
C38 C40 H27 118.825 no 3_776 . .
C39 C40 H27 119.716 no . . .
C39 C41 H28 108.817 no . . .
C39 C41 H29 109.985 no . . .
C39 C41 H30 109.688 no . . .
H28 C41 H29 109.443 no . . .
H28 C41 H30 109.439 no . . .
H29 C41 H30 109.453 no . . .
C43 C42 H31 118.355 no . . .
C44 C42 H31 119.159 no 3_676 . .
C42 C44 H32 120.887 no 3_676 . .
C43 C44 H32 119.366 no . . .
C43 C45 H33 108.978 no . . .
C43 C45 H34 109.582 no . . .
C43 C45 H35 109.941 no . . .
H33 C45 H34 109.442 no . . .
H33 C45 H35 109.439 no . . .
H34 C45 H35 109.443 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 -12.2(3) no . . . .
C1 S1 C12 C11 171.82(17) no . . . .
C12 S1 C1 C2 -173.43(17) no . . . .
C12 S1 C1 C6 10.7(3) no . . . .
C14 S2 C25 C20 32.5(3) no . . . .
C14 S2 C25 C24 -147.9(2) no . . . .
C25 S2 C14 C15 148.6(2) no . . . .
C25 S2 C14 C19 -29.9(3) no . . . .
C26 S3 C37 C32 -34.3(3) no . . . .
C26 S3 C37 C36 145.9(2) no . . . .
C37 S3 C26 C27 -144.2(2) no . . . .
C37 S3 C26 C31 35.6(3) no . . . .
C6 N1 C7 C8 -167.5(3) no . . . .
C6 N1 C7 C12 14.3(4) no . . . .
C7 N1 C6 C1 -15.9(4) no . . . .
C7 N1 C6 C5 163.6(3) no . . . .
C13 N1 C6 C1 164.6(3) no . . . .
C13 N1 C6 C5 -15.8(4) no . . . .
C13 N1 C7 C8 11.9(4) no . . . .
C13 N1 C7 C12 -166.3(3) no . . . .
C3 N2 C19 C14 -130.7(3) no . . . .
C3 N2 C19 C18 50.5(4) no . . . .
C19 N2 C3 C2 -177.6(3) no . . . .
C19 N2 C3 C4 5.1(4) no . . . .
C3 N2 C20 C21 -48.9(4) no . . . .
C3 N2 C20 C25 133.5(3) no . . . .
C20 N2 C3 C2 2.6(4) no . . . .
C20 N2 C3 C4 -174.7(3) no . . . .
C19 N2 C20 C21 131.2(3) no . . . .
C19 N2 C20 C25 -46.3(4) no . . . .
C20 N2 C19 C14 49.1(4) no . . . .
C20 N2 C19 C18 -129.6(3) no . . . .
C10 N3 C31 C26 113.6(3) no . . . .
C10 N3 C31 C30 -69.1(4) no . . . .
C31 N3 C10 C9 -166.2(2) no . . . .
C31 N3 C10 C11 12.4(4) no . . . .
C10 N3 C32 C33 68.7(4) no . . . .
C10 N3 C32 C37 -112.5(3) no . . . .
C32 N3 C10 C9 -7.0(4) no . . . .
C32 N3 C10 C11 171.6(2) no . . . .
C31 N3 C32 C33 -130.9(3) no . . . .
C31 N3 C32 C37 48.0(4) no . . . .
C32 N3 C31 C26 -46.4(4) no . . . .
C32 N3 C31 C30 130.9(3) no . . . .
S1 C1 C2 C3 -174.19(17) no . . . .
S1 C1 C6 N1 1.5(4) no . . . .
S1 C1 C6 C5 -178.13(16) no . . . .
C2 C1 C6 N1 -174.1(3) no . . . .
C2 C1 C6 C5 6.3(4) no . . . .
C6 C1 C2 C3 1.6(4) no . . . .
C1 C2 C3 N2 174.1(3) no . . . .
C1 C2 C3 C4 -8.6(4) no . . . .
N2 C3 C4 C5 -174.9(3) no . . . .
C2 C3 C4 C5 7.7(4) no . . . .
C3 C4 C5 C6 0.4(5) no . . . .
C4 C5 C6 N1 173.1(3) no . . . .
C4 C5 C6 C1 -7.3(4) no . . . .
N1 C7 C8 C9 -176.4(3) no . . . .
N1 C7 C12 S1 1.6(4) no . . . .
N1 C7 C12 C11 177.3(3) no . . . .
C8 C7 C12 S1 -176.7(2) no . . . .
C8 C7 C12 C11 -1.0(4) no . . . .
C12 C7 C8 C9 1.9(4) no . . . .
C7 C8 C9 C10 -0.6(5) no . . . .
C8 C9 C10 N3 177.1(3) no . . . .
C8 C9 C10 C11 -1.6(4) no . . . .
N3 C10 C11 C12 -176.1(2) no . . . .
C9 C10 C11 C12 2.6(4) no . . . .
C10 C11 C12 S1 174.8(2) no . . . .
C10 C11 C12 C7 -1.3(4) no . . . .
S2 C14 C15 C16 -177.58(18) no . . . .
S2 C14 C19 N2 -5.9(4) no . . . .
S2 C14 C19 C18 172.88(17) no . . . .
C15 C14 C19 N2 175.6(3) no . . . .
C15 C14 C19 C18 -5.6(4) no . . . .
C19 C14 C15 C16 1.0(4) no . . . .
C14 C15 C16 C17 3.8(5) no . . . .
C15 C16 C17 C18 -3.8(5) no . . . .
C16 C17 C18 C19 -1.0(5) no . . . .
C17 C18 C19 N2 -175.6(3) no . . . .
C17 C18 C19 C14 5.7(4) no . . . .
N2 C20 C21 C22 177.0(3) no . . . .
N2 C20 C25 S2 1.2(4) no . . . .
N2 C20 C25 C24 -178.4(2) no . . . .
C21 C20 C25 S2 -176.4(3) no . . . .
C21 C20 C25 C24 4.0(4) no . . . .
C25 C20 C21 C22 -5.5(4) no . . . .
C20 C21 C22 C23 2.7(5) no . . . .
C21 C22 C23 C24 1.7(5) no . . . .
C22 C23 C24 C25 -3.2(5) no . . . .
C23 C24 C25 S2 -179.3(3) no . . . .
C23 C24 C25 C20 0.3(5) no . . . .
S3 C26 C27 C28 179.70(19) no . . . .
S3 C26 C31 N3 -0.2(4) no . . . .
S3 C26 C31 C30 -177.60(17) no . . . .
C27 C26 C31 N3 179.6(3) no . . . .
C27 C26 C31 C30 2.2(4) no . . . .
C31 C26 C27 C28 -0.1(5) no . . . .
C26 C27 C28 C29 -1.4(5) no . . . .
C27 C28 C29 C30 0.7(5) no . . . .
C28 C29 C30 C31 1.4(5) no . . . .
C29 C30 C31 N3 179.8(3) no . . . .
C29 C30 C31 C26 -2.9(4) no . . . .
N3 C32 C33 C34 -176.6(3) no . . . .
N3 C32 C37 S3 -2.5(4) no . . . .
N3 C32 C37 C36 177.3(2) no . . . .
C33 C32 C37 S3 176.4(3) no . . . .
C33 C32 C37 C36 -3.8(4) no . . . .
C37 C32 C33 C34 4.6(4) no . . . .
C32 C33 C34 C35 -2.4(5) no . . . .
C33 C34 C35 C36 -0.5(5) no . . . .
C34 C35 C36 C37 1.2(5) no . . . .
C35 C36 C37 S3 -179.3(3) no . . . .
C35 C36 C37 C32 0.9(5) no . . . .
C39 C38 C40 C39 0.8(11) no . . 3_776 3_776
C40 C38 C39 C40 -0.8(11) no 3_776 . . .
C40 C38 C39 C41 -176.2(7) no 3_776 . . .
C38 C39 C40 C38 0.8(11) no . . . 3_776
C41 C39 C40 C38 176.5(9) no . . . 3_776
C43 C42 C44 C43 0.4(8) no . . 3_676 3_676
C44 C42 C43 C44 -0.4(8) no 3_676 . . .
C44 C42 C43 C45 -178.2(5) no 3_676 . . .
C42 C43 C44 C42 0.4(7) no . . . 3_676
C45 C43 C44 C42 178.2(6) no . . . 3_676

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 3.114(3) no . .
S2 N2 3.002(3) no . .
S3 N3 2.965(3) no . .
C1 C4 2.757(4) no . .
C1 C7 2.940(4) no . .
C2 C5 2.775(4) no . .
C2 C20 2.939(4) no . .
C2 C21 3.029(4) no . .
C3 C6 2.852(4) no . .
C3 C14 3.575(4) no . .
C3 C18 3.043(4) no . .
C3 C21 3.101(4) no . .
C4 C18 2.942(4) no . .
C4 C19 2.843(4) no . .
C5 C13 2.817(4) no . .
C6 C12 2.929(4) no . .
C7 C10 2.848(4) no . .
C8 C11 2.766(4) no . .
C8 C13 2.804(4) no . .
C9 C12 2.765(4) no . .
C9 C32 2.828(4) no . .
C9 C33 3.087(4) no . .
C10 C26 3.485(4) no . .
C10 C30 3.191(4) no . .
C10 C33 3.146(4) no . .
C10 C37 3.448(4) no . .
C11 C30 3.169(4) no . .
C11 C31 2.906(4) no . .
C14 C17 2.781(4) no . .
C14 C20 2.917(4) no . .
C15 C18 2.766(4) no . .
C16 C19 2.772(4) no . .
C18 C20 3.559(4) no . .
C19 C21 3.587(4) no . .
C19 C25 2.888(4) no . .
C20 C23 2.792(4) no . .
C21 C24 2.772(5) no . .
C22 C25 2.764(5) no . .
C26 C29 2.769(5) no . .
C26 C32 2.899(4) no . .
C27 C30 2.787(5) no . .
C28 C31 2.773(5) no . .
C30 C32 3.575(4) no . .
C31 C33 3.569(4) no . .
C31 C37 2.902(4) no . .
C32 C35 2.770(4) no . .
C33 C36 2.780(5) no . .
C34 C37 2.782(5) no . .
C38 C38 2.715(14) no . 3_776
C39 C39 2.705(10) no . 3_776
C40 C40 2.693(13) no . 3_776
C42 C42 2.705(9) no . 3_676
C43 C43 2.763(8) no . 3_676
C44 C44 2.755(9) no . 3_676
S1 C15 3.389(3) no . 2_746
S1 C32 3.469(3) no . 2_656
S1 C33 3.577(3) no . 2_656
S1 C36 3.567(4) no . 2_656
S1 C37 3.428(3) no . 2_656
S3 C11 3.580(3) no . 2_656
F1 C23 3.293(5) no . 2_746
F1 C24 3.225(4) no . 2_746
F1 C39 3.468(12) no . .
F1 C40 3.353(11) no . .
F1 C41 3.283(16) no . .
F2 C5 3.414(4) no . 1_545
F2 C13 3.424(5) no . 1_545
F2 C24 3.560(4) no . 2_746
F3 C7 3.492(4) no . .
F3 C8 3.053(4) no . .
F3 C13 3.514(5) no . .
F3 C27 3.318(5) no . 2_646
F3 C28 3.420(5) no . 2_646
F4 C13 3.375(4) no . 1_545
F4 C34 3.528(4) no . 3_666
F4 C44 3.497(8) no . 3_666
F4 C45 3.594(12) no . 3_666
F5 C16 3.526(4) no . 3_776
F5 C34 3.398(4) no . 3_666
F6 C16 3.548(5) no . 3_776
F6 C17 3.365(4) no . 3_776
F6 C35 3.387(5) no . 3_666
C4 C22 3.422(5) no . 2_746
C4 C23 3.462(5) no . 2_746
C5 F2 3.414(4) no . 1_565
C5 C23 3.462(5) no . 2_746
C5 C24 3.452(5) no . 2_746
C7 F3 3.492(4) no . .
C8 F3 3.053(4) no . .
C8 C29 3.459(5) no . 2_656
C10 C30 3.404(4) no . 2_656
C11 S3 3.580(3) no . 2_646
C11 C30 3.426(4) no . 2_656
C13 F2 3.424(5) no . 1_565
C13 F3 3.514(5) no . .
C13 F4 3.375(4) no . 1_565
C15 S1 3.389(3) no . 2_756
C16 F5 3.526(4) no . 3_776
C16 F6 3.548(5) no . 3_776
C17 F6 3.365(4) no . 3_776
C18 C20 3.559(4) no . 2_756
C18 C24 3.560(5) no . 2_756
C18 C25 3.492(4) no . 2_756
C20 C18 3.559(4) no . 2_746
C22 C4 3.422(5) no . 2_756
C23 F1 3.293(5) no . 2_756
C23 C4 3.462(5) no . 2_756
C23 C5 3.462(5) no . 2_756
C24 F1 3.225(4) no . 2_756
C24 F2 3.560(4) no . 2_756
C24 C5 3.452(5) no . 2_756
C24 C18 3.560(5) no . 2_746
C25 C18 3.492(4) no . 2_746
C27 F3 3.318(5) no . 2_656
C28 F3 3.420(5) no . 2_656
C29 C8 3.459(5) no . 2_646
C30 C10 3.404(4) no . 2_646
C30 C11 3.426(4) no . 2_646
C32 S1 3.469(3) no . 2_646
C33 S1 3.577(3) no . 2_646
C34 F4 3.528(4) no . 3_666
C34 F5 3.398(4) no . 3_666
C35 F6 3.387(5) no . 3_666
C36 S1 3.567(4) no . 2_646
C37 S1 3.428(3) no . 2_646
C39 F1 3.468(12) no . .
C40 F1 3.353(11) no . .
C41 F1 3.283(16) no . .
C44 F4 3.497(8) no . 3_666
C45 F4 3.594(12) no . 3_666
C45 C45 2.746(17) no . 3_666
S1 H1 2.7174 no . .
S1 H6 2.6960 no . .
S2 H10 2.8436 no . .
S2 H17 2.8035 no . .
S3 H18 2.8445 no . .
S3 H25 2.8484 no . .
N1 H3 2.5882 no . .
N1 H4 2.5909 no . .
N2 H1 2.6363 no . .
N2 H2 2.5972 no . .
N2 H13 2.6256 no . .
N2 H14 2.6477 no . .
N3 H5 2.6098 no . .
N3 H6 2.6235 no . .
N3 H21 2.6354 no . .
N3 H22 2.6262 no . .
C1 H3 3.2350 no . .
C2 H2 3.2374 no . .
C2 H14 2.7086 no . .
C3 H3 3.2633 no . .
C3 H13 2.8917 no . .
C3 H14 2.9453 no . .
C4 H1 3.2433 no . .
C4 H13 2.7165 no . .
C5 H7 2.5744 no . .
C5 H8 2.9489 no . .
C6 H1 3.2840 no . .
C6 H2 3.2578 no . .
C6 H7 2.5495 no . .
C6 H8 2.8328 no . .
C6 H9 3.2096 no . .
C7 H5 3.2607 no . .
C7 H6 3.2712 no . .
C7 H7 3.1692 no . .
C7 H8 2.9098 no . .
C7 H9 2.4991 no . .
C8 H8 3.1107 no . .
C8 H9 2.4301 no . .
C9 H6 3.2448 no . .
C9 H22 2.9866 no . .
C10 H4 3.2595 no . .
C10 H21 3.1191 no . .
C10 H22 3.0847 no . .
C11 H5 3.2429 no . .
C11 H21 3.0017 no . .
C12 H4 3.2401 no . .
C13 H3 2.4917 no . .
C13 H4 2.4590 no . .
C14 H2 3.5131 no . .
C14 H11 3.2514 no . .
C14 H13 3.2385 no . .
C15 H12 3.2281 no . .
C16 H13 3.2298 no . .
C17 H2 3.2974 no . .
C17 H10 3.2258 no . .
C18 H2 2.4043 no . .
C18 H11 3.2310 no . .
C19 H2 2.5024 no . .
C19 H10 3.2492 no . .
C19 H12 3.2430 no . .
C20 H1 2.6406 no . .
C20 H15 3.2419 no . .
C20 H17 3.2540 no . .
C21 H1 2.4622 no . .
C21 H16 3.2485 no . .
C22 H1 3.4494 no . .
C22 H17 3.2203 no . .
C23 H14 3.2478 no . .
C24 H15 3.2182 no . .
C25 H14 3.2448 no . .
C25 H16 3.2456 no . .
C26 H19 3.2286 no . .
C26 H21 3.2471 no . .
C27 H20 3.2346 no . .
C28 H21 3.2430 no . .
C29 H6 3.5179 no . .
C29 H18 3.2370 no . .
C30 H6 2.5537 no . .
C30 H19 3.2394 no . .
C31 H6 2.6005 no . .
C31 H18 3.2589 no . .
C31 H20 3.2485 no . .
C32 H5 2.4913 no . .
C32 H23 3.2430 no . .
C32 H25 3.2461 no . .
C33 H5 2.4797 no . .
C33 H24 3.2406 no . .
C34 H5 3.3407 no . .
C34 H25 3.2374 no . .
C35 H22 3.2459 no . .
C36 H23 3.2354 no . .
C37 H5 3.4209 no . .
C37 H22 3.2507 no . .
C37 H24 3.2448 no . .
C38 H27 3.2019 no . .
C38 H28 2.5563 no . .
C38 H29 3.1424 no . .
C38 H30 3.0900 no . .
C39 H26 3.1750 no . 3_776
C39 H27 3.1783 no . 3_776
C40 H26 3.1919 no . .
C40 H28 3.1718 no . .
C40 H29 2.6172 no . .
C40 H30 2.6183 no . .
C41 H26 2.6856 no . .
C41 H27 2.5057 no . .
C42 H32 3.2306 no . .
C42 H33 3.1106 no . .
C42 H34 3.1416 no . .
C42 H35 2.5709 no . .
C43 H31 3.1954 no . 3_676
C43 H32 3.2188 no . 3_676
C44 H31 3.2261 no . .
C44 H33 2.7474 no . .
C44 H34 2.7534 no . .
C44 H35 3.2994 no . .
C45 H31 2.6579 no . .
C45 H32 2.6619 no . .
H1 H14 2.2319 no . .
H2 H3 2.2790 no . .
H2 H13 2.3513 no . .
H3 H7 2.1815 no . .
H3 H8 2.4215 no . .
H3 H9 3.4404 no . .
H4 H5 2.2860 no . .
H4 H7 3.3558 no . .
H4 H8 2.6219 no . .
H4 H9 1.9392 no . .
H5 H22 2.4869 no . .
H6 H21 2.4332 no . .
H10 H11 2.3095 no . .
H11 H12 2.3003 no . .
H12 H13 2.3234 no . .
H14 H15 2.3198 no . .
H15 H16 2.3068 no . .
H16 H17 2.3133 no . .
H18 H19 2.3069 no . .
H19 H20 2.3009 no . .
H20 H21 2.3299 no . .
H22 H23 2.3278 no . .
H23 H24 2.3087 no . .
H24 H25 2.3096 no . .
H26 H27 2.2582 no . 3_776
H26 H28 2.3812 no . .
H26 H29 3.3581 no . .
H26 H30 3.3017 no . .
H27 H28 3.4274 no . .
H27 H29 2.5192 no . .
H27 H30 2.5514 no . .
H31 H32 2.2515 no . 3_676
H31 H33 3.2875 no . .
H31 H34 3.3193 no . .
H31 H35 2.3563 no . .
H32 H33 2.7045 no . .
H32 H34 2.6932 no . .
H32 H35 3.5748 no . .
Sb1 H7 3.5803 no . 1_545
Sb1 H17 3.5471 no . 2_746
S1 H10 3.2100 no . 2_746
S2 H14 2.8857 no . 2_746
S3 H6 3.4282 no . 2_656
S3 H10 2.8523 no . 1_455
S3 H21 2.8953 no . 2_656
F1 H3 3.4036 no . .
F1 H8 2.7109 no . .
F1 H16 2.7383 no . 2_746
F1 H17 2.5832 no . 2_746
F1 H27 3.0592 no . .
F1 H29 2.4489 no . .
F2 H3 3.2774 no . 1_545
F2 H7 2.5027 no . 1_545
F2 H17 2.7493 no . 2_746
F2 H18 3.3798 no . 2_646
F2 H26 3.3139 no . 1_545
F3 H4 2.6799 no . .
F3 H8 2.8935 no . .
F3 H17 3.5430 no . 2_746
F3 H18 2.6599 no . 2_646
F3 H19 2.8561 no . 2_646
F3 H33 3.4303 no . .
F3 H35 3.1749 no . .
F4 H7 2.7768 no . 1_545
F4 H9 3.1009 no . 1_545
F4 H19 2.8005 no . 2_646
F4 H23 3.0748 no . 3_666
F4 H24 3.2454 no . 3_666
F4 H28 3.5251 no . 1_545
F4 H32 2.8088 no . 3_666
F4 H34 2.8361 no . 3_666
F4 H35 3.1658 no . .
F5 H8 3.4086 no . .
F5 H11 2.6624 no . 3_776
F5 H23 2.5479 no . 3_666
F5 H24 3.5007 no . 3_666
F5 H29 2.9528 no . .
F5 H31 2.7321 no . .
F5 H35 2.9579 no . .
F6 H11 3.0178 no . 3_776
F6 H12 2.6462 no . 3_776
F6 H23 3.5318 no . 3_666
F6 H24 2.5290 no . 3_666
F6 H26 2.9369 no . 1_545
F6 H28 2.8323 no . 1_545
N3 H6 3.5669 no . 2_646
N3 H21 3.2508 no . 2_656
C5 H17 3.5557 no . 2_746
C5 H26 3.5565 no . .
C8 H18 3.5286 no . 2_646
C8 H20 3.3035 no . 2_656
C8 H33 3.5246 no . .
C9 H18 3.5489 no . 2_646
C9 H20 3.3683 no . 2_656
C9 H21 3.3275 no . 2_656
C9 H33 3.2757 no . .
C10 H21 2.9753 no . 2_656
C11 H21 3.2661 no . 2_656
C11 H22 3.4940 no . 2_656
C13 H28 3.3330 no . .
C13 H29 3.2713 no . .
C14 H1 3.3951 no . 2_756
C14 H14 3.1628 no . 2_746
C15 H1 3.4376 no . 2_756
C15 H25 3.2449 no . 1_655
C16 H1 3.4052 no . 2_756
C16 H23 3.5598 no . 1_665
C16 H24 3.3183 no . 1_665
C16 H27 3.4489 no . 3_776
C16 H30 3.3850 no . 3_776
C17 H1 3.2547 no . 2_756
C17 H24 3.5316 no . 1_665
C17 H27 2.8998 no . 3_776
C18 H1 3.2027 no . 2_756
C18 H27 3.3601 no . 3_776
C19 H1 3.3297 no . 2_756
C20 H13 3.2211 no . 2_746
C21 H2 3.5266 no . 2_756
C21 H13 3.5710 no . 2_746
C21 H25 3.5438 no . 2_656
C22 H2 3.1083 no . 2_756
C22 H12 3.1642 no . 2_746
C22 H13 3.4866 no . 2_746
C22 H30 3.1195 no . 4_575
C23 H2 3.3580 no . 2_756
C23 H3 3.3528 no . 2_756
C23 H12 3.2428 no . 2_746
C23 H13 3.0955 no . 2_746
C24 H3 3.5400 no . 2_756
C24 H13 2.7665 no . 2_746
C25 H13 2.8303 no . 2_746
C26 H21 3.4292 no . 2_656
C26 H22 3.5478 no . 2_656
C27 H22 3.3983 no . 2_656
C28 H9 3.4447 no . 2_646
C28 H22 3.0554 no . 2_656
C28 H33 3.5028 no . 2_656
C28 H34 3.1850 no . 4_565
C29 H22 2.8941 no . 2_656
C29 H34 3.5145 no . 4_565
C30 H22 3.0885 no . 2_656
C31 H21 3.5735 no . 2_656
C31 H22 3.3892 no . 2_656
C32 H6 3.3743 no . 2_646
C33 H6 2.9769 no . 2_646
C33 H33 3.5602 no . .
C34 H11 3.0868 no . 1_445
C34 H32 3.4336 no . .
C35 H11 3.1239 no . 1_445
C35 H32 3.5340 no . .
C36 H10 3.4904 no . 1_455
C36 H14 3.5701 no . 2_646
C36 H30 3.5903 no . 3_676
C37 H21 3.5420 no . 2_656
C38 H2 3.2830 no . .
C38 H3 2.9954 no . .
C38 H15 3.3504 no . 4_574
C38 H16 2.8517 no . 4_574
C39 H3 3.1570 no . .
C39 H15 2.9235 no . 4_574
C39 H16 3.3790 no . 2_746
C39 H16 3.2960 no . 4_574
C40 H2 3.1733 no . 3_776
C40 H15 3.4323 no . 4_574
C40 H16 2.9133 no . 2_746
C41 H3 3.4057 no . .
C41 H7 3.4426 no . .
C41 H8 3.1449 no . .
C41 H15 2.8041 no . 4_574
C41 H24 3.5436 no . 3_676
C42 H4 2.9127 no . .
C42 H9 3.1024 no . .
C42 H20 2.9959 no . 4_564
C43 H4 2.9583 no . .
C43 H5 3.2414 no . .
C43 H19 3.5964 no . 4_564
C43 H20 3.0709 no . 4_564
C44 H4 3.5081 no . .
C44 H4 3.4093 no . 3_676
C44 H5 3.1288 no . .
C44 H9 2.9946 no . 3_676
C45 H4 3.3753 no . .
C45 H5 3.3280 no . .
C45 H19 3.2435 no . 4_564
C45 H20 3.3412 no . 4_564
C45 H33 2.7547 no . 3_666
C45 H34 2.3368 no . 3_666
C45 H35 2.6924 no . 3_666
H1 C14 3.3951 no . 2_746
H1 C15 3.4376 no . 2_746
H1 C16 3.4052 no . 2_746
H1 C17 3.2547 no . 2_746
H1 C18 3.2027 no . 2_746
H1 C19 3.3297 no . 2_746
H1 H13 3.5872 no . 2_746
H2 C21 3.5266 no . 2_746
H2 C22 3.1083 no . 2_746
H2 C23 3.3580 no . 2_746
H2 C38 3.2830 no . .
H2 C40 3.1733 no . 3_776
H2 H15 3.1732 no . 2_746
H2 H26 3.2583 no . .
H2 H27 3.0330 no . 3_776
H3 F1 3.4036 no . .
H3 F2 3.2774 no . 1_565
H3 C23 3.3528 no . 2_746
H3 C24 3.5400 no . 2_746
H3 C38 2.9954 no . .
H3 C39 3.1570 no . .
H3 C41 3.4057 no . .
H3 H16 3.2822 no . 2_746
H3 H17 3.5369 no . 2_746
H3 H26 2.8897 no . .
H3 H28 3.2216 no . .
H3 H29 3.2535 no . .
H4 F3 2.6799 no . .
H4 C42 2.9127 no . .
H4 C43 2.9583 no . .
H4 C44 3.5081 no . .
H4 C44 3.4093 no . 3_676
H4 C45 3.3753 no . .
H4 H20 3.4224 no . 2_656
H4 H31 3.0781 no . .
H4 H33 3.0820 no . .
H4 H35 3.4713 no . .
H5 C43 3.2414 no . .
H5 C44 3.1288 no . .
H5 C45 3.3280 no . .
H5 H20 3.4984 no . 2_656
H5 H32 3.0394 no . .
H5 H33 2.6066 no . .
H6 S3 3.4282 no . 2_646
H6 N3 3.5669 no . 2_656
H6 C32 3.3743 no . 2_656
H6 C33 2.9769 no . 2_656
H6 H21 3.5854 no . 2_656
H6 H22 2.6991 no . 2_656
H7 Sb1 3.5803 no . 1_565
H7 F2 2.5027 no . 1_565
H7 F4 2.7768 no . 1_565
H7 C41 3.4426 no . .
H7 H19 3.5438 no . 2_656
H7 H28 2.8605 no . .
H7 H29 3.2271 no . .
H8 F1 2.7109 no . .
H8 F3 2.8935 no . .
H8 F5 3.4086 no . .
H8 C41 3.1449 no . .
H8 H28 2.9719 no . .
H8 H29 2.5161 no . .
H8 H31 3.4001 no . .
H9 F4 3.1009 no . 1_565
H9 C28 3.4447 no . 2_656
H9 C42 3.1024 no . .
H9 C44 2.9946 no . 3_676
H9 H19 3.1633 no . 2_656
H9 H20 3.5675 no . 2_656
H9 H31 3.1311 no . .
H9 H32 2.9618 no . 3_676
H10 S1 3.2100 no . 2_756
H10 S3 2.8523 no . 1_655
H10 C36 3.4904 no . 1_655
H10 H25 2.8417 no . 1_655
H11 F5 2.6624 no . 3_776
H11 F6 3.0178 no . 3_776
H11 C34 3.0868 no . 1_665
H11 C35 3.1239 no . 1_665
H11 H23 2.7317 no . 1_665
H11 H24 2.8162 no . 1_665
H11 H29 3.5279 no . 3_776
H11 H30 3.4377 no . 3_776
H12 F6 2.6462 no . 3_776
H12 C22 3.1642 no . 2_756
H12 C23 3.2428 no . 2_756
H12 H15 3.2690 no . 2_756
H12 H16 3.3491 no . 2_756
H12 H24 3.1878 no . 1_665
H12 H27 2.7489 no . 3_776
H13 C20 3.2211 no . 2_756
H13 C21 3.5710 no . 2_756
H13 C22 3.4866 no . 2_756
H13 C23 3.0955 no . 2_756
H13 C24 2.7665 no . 2_756
H13 C25 2.8303 no . 2_756
H13 H1 3.5872 no . 2_756
H13 H16 3.5310 no . 2_756
H13 H17 3.0967 no . 2_756
H13 H27 3.5347 no . 3_776
H14 S2 2.8857 no . 2_756
H14 C14 3.1628 no . 2_756
H14 C36 3.5701 no . 2_656
H14 H25 2.8776 no . 2_656
H15 C38 3.3504 no . 4_575
H15 C39 2.9235 no . 4_575
H15 C40 3.4323 no . 4_575
H15 C41 2.8041 no . 4_575
H15 H2 3.1732 no . 2_756
H15 H12 3.2690 no . 2_746
H15 H24 3.3302 no . 2_656
H15 H25 3.1478 no . 2_656
H15 H26 3.5063 no . 4_575
H15 H28 2.9861 no . 4_575
H15 H30 2.2034 no . 4_575
H16 F1 2.7383 no . 2_756
H16 C38 2.8517 no . 4_575
H16 C39 3.3790 no . 2_756
H16 C39 3.2960 no . 4_575
H16 C40 2.9133 no . 2_756
H16 H3 3.2822 no . 2_756
H16 H12 3.3491 no . 2_746
H16 H13 3.5310 no . 2_746
H16 H26 3.0737 no . 4_575
H16 H27 3.1776 no . 2_756
H17 Sb1 3.5471 no . 2_756
H17 F1 2.5832 no . 2_756
H17 F2 2.7493 no . 2_756
H17 F3 3.5430 no . 2_756
H17 C5 3.5557 no . 2_756
H17 H3 3.5369 no . 2_756
H17 H13 3.0967 no . 2_746
H18 F2 3.3798 no . 2_656
H18 F3 2.6599 no . 2_656
H18 C8 3.5286 no . 2_656
H18 C9 3.5489 no . 2_656
H19 F3 2.8561 no . 2_656
H19 F4 2.8005 no . 2_656
H19 C43 3.5964 no . 4_565
H19 C45 3.2435 no . 4_565
H19 H7 3.5438 no . 2_646
H19 H9 3.1633 no . 2_646
H19 H22 3.4525 no . 2_656
H19 H33 2.9640 no . 2_656
H19 H34 2.4284 no . 4_565
H19 H35 3.4514 no . 2_656
H19 H35 3.5272 no . 4_565
H20 C8 3.3035 no . 2_646
H20 C9 3.3683 no . 2_646
H20 C42 2.9959 no . 4_565
H20 C43 3.0709 no . 4_565
H20 C45 3.3412 no . 4_565
H20 H4 3.4224 no . 2_646
H20 H5 3.4984 no . 2_646
H20 H9 3.5675 no . 2_646
H20 H22 3.2279 no . 2_656
H20 H31 2.9955 no . 4_565
H20 H34 3.1093 no . 4_565
H20 H35 3.2780 no . 4_565
H21 S3 2.8953 no . 2_646
H21 N3 3.2508 no . 2_646
H21 C9 3.3275 no . 2_646
H21 C10 2.9753 no . 2_646
H21 C11 3.2661 no . 2_646
H21 C26 3.4292 no . 2_646
H21 C31 3.5735 no . 2_646
H21 C37 3.5420 no . 2_646
H21 H6 3.5854 no . 2_646
H21 H22 3.5289 no . 2_656
H22 C11 3.4940 no . 2_646
H22 C26 3.5478 no . 2_646
H22 C27 3.3983 no . 2_646
H22 C28 3.0554 no . 2_646
H22 C29 2.8941 no . 2_646
H22 C30 3.0885 no . 2_646
H22 C31 3.3892 no . 2_646
H22 H6 2.6991 no . 2_646
H22 H19 3.4525 no . 2_646
H22 H20 3.2279 no . 2_646
H22 H21 3.5289 no . 2_646
H22 H33 3.3000 no . .
H23 F4 3.0748 no . 3_666
H23 F5 2.5479 no . 3_666
H23 F6 3.5318 no . 3_666
H23 C16 3.5598 no . 1_445
H23 H11 2.7317 no . 1_445
H23 H33 3.5023 no . .
H23 H35 3.2282 no . 3_666
H24 F4 3.2454 no . 3_666
H24 F5 3.5007 no . 3_666
H24 F6 2.5290 no . 3_666
H24 C16 3.3183 no . 1_445
H24 C17 3.5316 no . 1_445
H24 C41 3.5436 no . 3_676
H24 H11 2.8162 no . 1_445
H24 H12 3.1878 no . 1_445
H24 H15 3.3302 no . 2_646
H24 H28 2.9409 no . 3_676
H24 H30 3.2548 no . 3_676
H25 C15 3.2449 no . 1_455
H25 C21 3.5438 no . 2_646
H25 H10 2.8417 no . 1_455
H25 H14 2.8776 no . 2_646
H25 H15 3.1478 no . 2_646
H25 H30 2.9735 no . 3_676
H26 F2 3.3139 no . 1_565
H26 F6 2.9369 no . 1_565
H26 C5 3.5565 no . .
H26 H2 3.2583 no . .
H26 H3 2.8897 no . .
H26 H15 3.5063 no . 4_574
H26 H16 3.0737 no . 4_574
H27 F1 3.0592 no . .
H27 C16 3.4489 no . 3_776
H27 C17 2.8998 no . 3_776
H27 C18 3.3601 no . 3_776
H27 H2 3.0330 no . 3_776
H27 H12 2.7489 no . 3_776
H27 H13 3.5347 no . 3_776
H27 H16 3.1776 no . 2_746
H28 F4 3.5251 no . 1_565
H28 F6 2.8323 no . 1_565
H28 C13 3.3330 no . .
H28 H3 3.2216 no . .
H28 H7 2.8605 no . .
H28 H8 2.9719 no . .
H28 H15 2.9861 no . 4_574
H28 H24 2.9409 no . 3_676
H29 F1 2.4489 no . .
H29 F5 2.9528 no . .
H29 C13 3.2713 no . .
H29 H3 3.2535 no . .
H29 H7 3.2271 no . .
H29 H8 2.5161 no . .
H29 H11 3.5279 no . 3_776
H30 C16 3.3850 no . 3_776
H30 C22 3.1195 no . 4_574
H30 C36 3.5903 no . 3_676
H30 H11 3.4377 no . 3_776
H30 H15 2.2034 no . 4_574
H30 H24 3.2548 no . 3_676
H30 H25 2.9735 no . 3_676
H31 F5 2.7321 no . .
H31 H4 3.0781 no . .
H31 H8 3.4001 no . .
H31 H9 3.1311 no . .
H31 H20 2.9955 no . 4_564
H32 F4 2.8088 no . 3_666
H32 C34 3.4336 no . .
H32 C35 3.5340 no . .
H32 H5 3.0394 no . .
H32 H9 2.9618 no . 3_676
H33 F3 3.4303 no . .
H33 C8 3.5246 no . .
H33 C9 3.2757 no . .
H33 C28 3.5028 no . 2_646
H33 C33 3.5602 no . .
H33 C45 2.7547 no . 3_666
H33 H4 3.0820 no . .
H33 H5 2.6066 no . .
H33 H19 2.9640 no . 2_646
H33 H22 3.3000 no . .
H33 H23 3.5023 no . .
H33 H33 3.0788 no . 3_666
H33 H34 2.2123 no . 3_666
H33 H35 2.5851 no . 3_666
H34 F4 2.8361 no . 3_666
H34 C28 3.1850 no . 4_564
H34 C29 3.5145 no . 4_564
H34 C45 2.3368 no . 3_666
H34 H19 2.4284 no . 4_564
H34 H20 3.1093 no . 4_564
H34 H33 2.2123 no . 3_666
H34 H34 2.2854 no . 3_666
H34 H35 2.1343 no . 3_666
H35 F3 3.1749 no . .
H35 F4 3.1658 no . .
H35 F5 2.9579 no . .
H35 C45 2.6924 no . 3_666
H35 H4 3.4713 no . .
H35 H19 3.4514 no . 2_646
H35 H19 3.5272 no . 4_564
H35 H20 3.2780 no . 4_564
H35 H23 3.2282 no . 3_666
H35 H33 2.5851 no . 3_666
H35 H34 2.1343 no . 3_666
H35 H35 2.9665 no . 3_666

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

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