# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_zg139
_database_code_depnum_ccdc_archive 'CCDC 2024841'
loop_
_audit_author_name
_audit_author_address
'Gang Zhang'
;Nanjing Forestry University
China
;
_audit_update_record             
;
2020-08-23 deposited with the CCDC.	2020-12-14 downloaded from the CCDC.
;
_audit_creation_date             2020-01-13
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H42 N2 S2'
_chemical_formula_sum            'C40 H42 N2 S2'
_chemical_formula_weight         614.87
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           96
_space_group_name_H-M_alt        'P 43 21 2'
_space_group_name_Hall           'P 4nw 2abw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+3/4'
'y+1/2, -x+1/2, z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'x+1/2, -y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   17.7483(2)
_cell_length_b                   17.7483(2)
_cell_length_c                   12.1031(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3812.50(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4755
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.4400
_cell_measurement_theta_min      3.4940
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.459
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56373
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.071
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7563
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.517
_diffrn_reflns_theta_min         3.522
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     19.00  63.00   1.00    1.00    --   40.98 -99.00 -90.00   44
  2  ω     32.00  98.00   1.00    1.00    --  106.95 -95.00-180.00   66
  3  ω     31.00 121.00   1.00    1.00    --  106.95 -30.00 -90.00   90
  4  ω     28.00  71.00   1.00    1.00    --  106.95 -95.00 -60.00   43
  5  ω    -90.00 -64.00   1.00    1.00    --  -40.98-140.00 -84.00   26
  6  ω   -105.00 -35.00   1.00    1.00    --  -40.98 -57.00 150.00   70
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0486213000
_diffrn_orient_matrix_UB_12      -0.0706224000
_diffrn_orient_matrix_UB_13      0.0199973000
_diffrn_orient_matrix_UB_21      -0.0718492000
_diffrn_orient_matrix_UB_22      -0.0483192000
_diffrn_orient_matrix_UB_23      0.0089182000
_diffrn_orient_matrix_UB_31      0.0027449000
_diffrn_orient_matrix_UB_32      -0.0146343000
_diffrn_orient_matrix_UB_33      -0.1253758000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.707
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.956
_reflns_number_gt                3513
_reflns_number_total             3735
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.228
_refine_diff_density_min         -0.211
_refine_diff_density_rms         0.041
_refine_ls_abs_structure_details 
;
 Flack x determined using 1372 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.017(9)
_refine_ls_extinction_coef       0.0016(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         3735
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0379
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0683P)²+0.1089P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1035
_refine_ls_wR_factor_ref         0.1053
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C3(H3), C12(H12)
2.b Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C16(H16A,H16B,H16C), C19(H19A,H19B,H19C), C18(H18A,H18B,
 H18C), C15(H15A,H15B,H15C), C14(H14A,H14B,H14C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.63601(4) 0.64856(4) 0.16991(5) 0.0514(2) Uani 1 1 d . . . . .
N1 N 0.62162(10) 0.69247(11) 0.41542(16) 0.0385(4) Uani 1 1 d . . . . .
C8 C 0.56637(13) 0.71853(12) 0.3460(2) 0.0382(5) Uani 1 1 d . . . . .
C6 C 0.59780(13) 0.70387(12) 0.52224(19) 0.0366(5) Uani 1 1 d . . . . .
C1 C 0.63267(12) 0.67012(12) 0.61093(19) 0.0367(5) Uani 1 1 d . . . . .
C2 C 0.60388(14) 0.67959(13) 0.71375(19) 0.0413(5) Uani 1 1 d . . . . .
C7 C 0.50984(13) 0.75497(12) 0.4081(2) 0.0375(5) Uani 1 1 d . . . . .
C4 C 0.50147(13) 0.75829(14) 0.6347(2) 0.0413(5) Uani 1 1 d . . . . .
C9 C 0.56461(14) 0.70468(14) 0.2342(2) 0.0427(6) Uani 1 1 d . . . . .
C5 C 0.53055(13) 0.74526(13) 0.5260(2) 0.0384(5) Uani 1 1 d . . . . .
C10 C 0.50457(14) 0.73506(15) 0.1769(2) 0.0449(5) Uani 1 1 d . . . . .
H10 H 0.500488 0.726703 0.101294 0.054 Uiso 1 1 calc R U . . .
C11 C 0.44913(14) 0.77874(14) 0.2314(2) 0.0428(5) Uani 1 1 d . . . . .
C3 C 0.53899(14) 0.72563(14) 0.7241(2) 0.0442(6) Uani 1 1 d . . . . .
H3 H 0.520268 0.734617 0.794602 0.053 Uiso 1 1 calc R U . . .
C12 C 0.45112(13) 0.78759(14) 0.3457(2) 0.0414(5) Uani 1 1 d . . . . .
H12 H 0.413598 0.815103 0.381045 0.050 Uiso 1 1 calc R U . . .
C17 C 0.42983(15) 0.80537(17) 0.6526(2) 0.0506(6) Uani 1 1 d . . . . .
C13 C 0.38693(15) 0.81521(17) 0.1612(2) 0.0518(6) Uani 1 1 d . . . . .
C20 C 0.36297(16) 0.7633(2) 0.5994(3) 0.0632(8) Uani 1 1 d . . . . .
H20A H 0.374901 0.751379 0.524052 0.095 Uiso 1 1 calc R U . . .
H20B H 0.318967 0.794722 0.601573 0.095 Uiso 1 1 calc R U . . .
H20C H 0.353433 0.717627 0.639534 0.095 Uiso 1 1 calc R U . . .
C16 C 0.32792(17) 0.8555(2) 0.2317(3) 0.0638(8) Uani 1 1 d . . . . .
H16A H 0.302993 0.819505 0.278377 0.096 Uiso 1 1 calc R U . . .
H16B H 0.291582 0.879263 0.184473 0.096 Uiso 1 1 calc R U . . .
H16C H 0.352109 0.892909 0.276662 0.096 Uiso 1 1 calc R U . . .
C19 C 0.44113(19) 0.88362(17) 0.6007(3) 0.0670(8) Uani 1 1 d . . . . .
H19A H 0.479582 0.910287 0.640498 0.100 Uiso 1 1 calc R U . . .
H19B H 0.394778 0.911379 0.604309 0.100 Uiso 1 1 calc R U . . .
H19C H 0.456101 0.878050 0.524926 0.100 Uiso 1 1 calc R U . . .
C18 C 0.41148(19) 0.8175(2) 0.7745(3) 0.0727(10) Uani 1 1 d . . . . .
H18A H 0.402400 0.769725 0.809177 0.109 Uiso 1 1 calc R U . . .
H18B H 0.367339 0.848478 0.780947 0.109 Uiso 1 1 calc R U . . .
H18C H 0.453156 0.842012 0.810111 0.109 Uiso 1 1 calc R U . . .
C15 C 0.3469(2) 0.7553(2) 0.0912(3) 0.0789(11) Uani 1 1 d . . . . .
H15A H 0.382354 0.732809 0.041189 0.118 Uiso 1 1 calc R U . . .
H15B H 0.306937 0.778399 0.049952 0.118 Uiso 1 1 calc R U . . .
H15C H 0.326430 0.717139 0.138779 0.118 Uiso 1 1 calc R U . . .
C14 C 0.4230(2) 0.8735(2) 0.0846(3) 0.0819(11) Uani 1 1 d . . . . .
H14A H 0.451635 0.908773 0.127614 0.123 Uiso 1 1 calc R U . . .
H14B H 0.384285 0.899825 0.044846 0.123 Uiso 1 1 calc R U . . .
H14C H 0.455708 0.848474 0.033153 0.123 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C2 1.792(2) 7_556 ?
S1 C9 1.790(2) . ?
N1 C8 1.372(3) . ?
N1 C6 1.375(3) . ?
N1 C1 1.403(3) 7_556 ?
C8 C7 1.410(3) . ?
C8 C9 1.375(3) . ?
C6 C1 1.376(3) . ?
C6 C5 1.402(3) . ?
C1 C2 1.356(3) . ?
C2 C3 1.418(3) . ?
C7 C5 1.484(3) . ?
C7 C12 1.411(3) . ?
C4 C5 1.432(3) . ?
C4 C3 1.396(4) . ?
C4 C17 1.537(3) . ?
C9 C10 1.381(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.416(3) . ?
C11 C12 1.392(4) . ?
C11 C13 1.536(3) . ?
C3 H3 0.9300 . ?
C12 H12 0.9300 . ?
C17 C20 1.543(4) . ?
C17 C19 1.537(4) . ?
C17 C18 1.527(4) . ?
C13 C16 1.528(4) . ?
C13 C15 1.534(5) . ?
C13 C14 1.530(4) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C9 S1 C2 102.13(11) . 7_556 ?
C8 N1 C6 107.84(18) . . ?
C8 N1 C1 123.7(2) . 7_556 ?
C6 N1 C1 120.90(19) . 7_556 ?
N1 C8 C7 109.7(2) . . ?
N1 C8 C9 124.0(2) . . ?
C9 C8 C7 126.1(2) . . ?
N1 C6 C1 122.1(2) . . ?
N1 C6 C5 111.7(2) . . ?
C1 C6 C5 125.8(2) . . ?
C6 C1 N1 115.5(2) . 7_556 ?
C2 C1 N1 124.7(2) . 7_556 ?
C2 C1 C6 119.5(2) . . ?
C1 C2 S1 120.07(18) . 7_556 ?
C1 C2 C3 117.3(2) . . ?
C3 C2 S1 122.63(19) . 7_556 ?
C8 C7 C5 106.42(19) . . ?
C8 C7 C12 115.4(2) . . ?
C12 C7 C5 138.2(2) . . ?
C5 C4 C17 121.1(2) . . ?
C3 C4 C5 118.2(2) . . ?
C3 C4 C17 120.7(2) . . ?
C8 C9 S1 120.73(18) . . ?
C8 C9 C10 116.2(2) . . ?
C10 C9 S1 123.04(19) . . ?
C6 C5 C7 103.9(2) . . ?
C6 C5 C4 114.9(2) . . ?
C4 C5 C7 140.9(2) . . ?
C9 C10 H10 119.5 . . ?
C9 C10 C11 121.1(2) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 C13 118.2(2) . . ?
C12 C11 C10 120.5(2) . . ?
C12 C11 C13 121.3(2) . . ?
C2 C3 H3 118.0 . . ?
C4 C3 C2 123.9(2) . . ?
C4 C3 H3 118.0 . . ?
C7 C12 H12 119.9 . . ?
C11 C12 C7 120.2(2) . . ?
C11 C12 H12 119.9 . . ?
C4 C17 C20 108.3(2) . . ?
C4 C17 C19 109.0(2) . . ?
C19 C17 C20 111.5(3) . . ?
C18 C17 C4 112.9(2) . . ?
C18 C17 C20 107.9(3) . . ?
C18 C17 C19 107.2(3) . . ?
C16 C13 C11 112.4(2) . . ?
C16 C13 C15 108.4(3) . . ?
C16 C13 C14 108.0(3) . . ?
C15 C13 C11 110.2(3) . . ?
C14 C13 C11 108.6(2) . . ?
C14 C13 C15 109.1(3) . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C2 C3 C4 -177.8(2) 7_556 . . . ?
S1 C9 C10 C11 179.6(2) . . . . ?
N1 C8 C7 C5 -4.2(3) . . . . ?
N1 C8 C7 C12 177.2(2) . . . . ?
N1 C8 C9 S1 1.0(4) . . . . ?
N1 C8 C9 C10 179.8(2) . . . . ?
N1 C6 C1 N1 -1.9(3) . . . 7_556 ?
N1 C6 C1 C2 -175.9(2) . . . . ?
N1 C6 C5 C7 4.0(3) . . . . ?
N1 C6 C5 C4 179.0(2) . . . . ?
N1 C1 C2 S1 6.6(3) 7_556 . . 7_556 ?
N1 C1 C2 C3 -174.4(2) 7_556 . . . ?
C8 N1 C6 C1 166.2(2) . . . . ?
C8 N1 C6 C5 -6.8(3) . . . . ?
C8 C7 C5 C6 0.1(3) . . . . ?
C8 C7 C5 C4 -172.6(3) . . . . ?
C8 C7 C12 C11 3.9(3) . . . . ?
C8 C9 C10 C11 0.9(4) . . . . ?
C6 N1 C8 C7 6.7(3) . . . . ?
C6 N1 C8 C9 -168.2(2) . . . . ?
C6 C1 C2 S1 179.98(17) . . . 7_556 ?
C6 C1 C2 C3 -1.0(3) . . . . ?
C1 N1 C8 C7 156.3(2) 7_556 . . . ?
C1 N1 C8 C9 -18.6(4) 7_556 . . . ?
C1 N1 C6 C1 15.6(3) 7_556 . . . ?
C1 N1 C6 C5 -157.4(2) 7_556 . . . ?
C1 C6 C5 C7 -168.6(2) . . . . ?
C1 C6 C5 C4 6.3(3) . . . . ?
C1 C2 C3 C4 3.2(4) . . . . ?
C2 S1 C9 C8 15.1(2) 7_556 . . . ?
C2 S1 C9 C10 -163.5(2) 7_556 . . . ?
C7 C8 C9 S1 -173.03(18) . . . . ?
C7 C8 C9 C10 5.7(4) . . . . ?
C9 C8 C7 C5 170.6(2) . . . . ?
C9 C8 C7 C12 -8.1(4) . . . . ?
C9 C10 C11 C12 -4.5(4) . . . . ?
C9 C10 C11 C13 175.9(2) . . . . ?
C5 C6 C1 N1 170.0(2) . . . 7_556 ?
C5 C6 C1 C2 -4.0(3) . . . . ?
C5 C7 C12 C11 -174.2(3) . . . . ?
C5 C4 C3 C2 -0.6(4) . . . . ?
C5 C4 C17 C20 64.8(3) . . . . ?
C5 C4 C17 C19 -56.7(3) . . . . ?
C5 C4 C17 C18 -175.7(3) . . . . ?
C10 C11 C12 C7 2.0(4) . . . . ?
C10 C11 C13 C16 175.6(3) . . . . ?
C10 C11 C13 C15 54.6(3) . . . . ?
C10 C11 C13 C14 -64.9(3) . . . . ?
C3 C4 C5 C6 -3.8(3) . . . . ?
C3 C4 C5 C7 168.4(3) . . . . ?
C3 C4 C17 C20 -113.7(3) . . . . ?
C3 C4 C17 C19 124.7(3) . . . . ?
C3 C4 C17 C18 5.7(4) . . . . ?
C12 C7 C5 C6 178.3(3) . . . . ?
C12 C7 C5 C4 5.6(6) . . . . ?
C12 C11 C13 C16 -3.9(4) . . . . ?
C12 C11 C13 C15 -124.9(3) . . . . ?
C12 C11 C13 C14 115.6(3) . . . . ?
C17 C4 C5 C6 177.6(2) . . . . ?
C17 C4 C5 C7 -10.2(5) . . . . ?
C17 C4 C3 C2 177.9(2) . . . . ?
C13 C11 C12 C7 -178.5(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 -0.548 350.9 90.3 ?
2 0.500 0.500 -0.206 350.9 90.3 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.403
_oxdiff_exptl_absorpt_empirical_full_min 0.658
####################################################################### 
# 
# 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_zg13912
_database_code_depnum_ccdc_archive 'CCDC 2024842'
loop_
_audit_author_name
_audit_author_address
'Gang Zhang'
;Nanjing Forestry University
China
;
_audit_update_record             
;
2020-08-23 deposited with the CCDC.	2020-12-14 downloaded from the CCDC.
;
_audit_creation_date             2020-04-24
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.04.02 svn.r1fbe7b6f for OlexSys, GUI svn.r6076)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'F6 Sb, C H2 Cl2, C40 H42 N2 S2'
_chemical_formula_sum            'C41 H44 Cl2 F6 N2 S2 Sb'
_chemical_formula_weight         935.55
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.0562 5.8946 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.2189(5)
_cell_length_b                   12.4989(4)
_cell_length_c                   15.4497(6)
_cell_angle_alpha                103.886(3)
_cell_angle_beta                 92.811(4)
_cell_angle_gamma                102.498(3)
_cell_volume                     2041.57(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6518
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      73.4000
_cell_measurement_theta_min      2.9320
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.030
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.15813
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             950
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_av_unetI/netI     0.0741
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14048
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.738
_diffrn_reflns_theta_min         2.963
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00  29.00   1.00    1.00    --  -40.98  57.00-120.00   95
  2  ω    -31.00  -3.00   1.00    1.00    --  -40.98 125.00   0.00   28
  3  ω    -67.00  31.00   1.00    1.00    --  -40.98  57.00   0.00   98
  4  ω     50.00  81.00   1.00    1.00    --   40.98 -99.00   0.00   31
  5  ω     32.00 130.00   1.00    1.00    --  106.95 -30.00  90.00   98
  6  ω     78.00 105.00   1.00    1.00    --  106.95 -94.00  90.00   27
  7  ω     84.00 121.00   1.00    1.00    --  106.95-125.00  30.00   37
  8  ω     61.00 115.00   1.00    1.00    --  106.95 -61.00 -90.00   54
  9  ω     50.00 107.00   1.00    1.00    --  106.95 -94.00-180.00   57
 10  ω     54.00 108.00   1.00    1.00    --  106.95 -94.00-150.00   54
 11  ω     36.00  87.00   1.00    1.00    --  106.95 -61.00-150.00   51
 12  ω     28.00 123.00   1.00    1.00    --  106.95 -15.00 -60.00   95
 13  ω     89.00 143.00   1.00    1.00    --  106.95  45.00 -90.00   54
 14  ω    111.00 177.00   1.00    1.00    --  106.95 125.00  60.00   66
 15  ω     82.00 176.00   1.00    1.00    --  106.95  45.00 120.00   94
 16  ω     33.00 133.00   1.00    1.00    --  106.95 -77.00  30.00  100
 17  ω     28.00  53.00   1.00    1.00    --  106.95 -94.00  90.00   25
 18  ω   -111.00 -17.00   1.00    1.00    --  -40.98 -57.00  90.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1340378000
_diffrn_orient_matrix_UB_12      0.0664880000
_diffrn_orient_matrix_UB_13      0.0052286000
_diffrn_orient_matrix_UB_21      -0.0075979000
_diffrn_orient_matrix_UB_22      0.0658728000
_diffrn_orient_matrix_UB_23      0.0967928000
_diffrn_orient_matrix_UB_31      0.0445739000
_diffrn_orient_matrix_UB_32      -0.0911362000
_diffrn_orient_matrix_UB_33      0.0357181000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6612
_reflns_number_total             7985
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.872
_refine_diff_density_min         -1.747
_refine_diff_density_rms         0.169
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         7985
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0899
_refine_ls_R_factor_gt           0.0759
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1022P)²+12.9065P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2103
_refine_ls_wR_factor_ref         0.2221
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C41(H41A,H41B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C7(H7), C13(H13), C17(H17), C19(H19), C23(H23)
2.c Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C30(H30A,H30B,
 H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C35(H35A,
 H35B,H35C), C36(H36A,H36B,H36C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C),
 C40(H40A,H40B,H40C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.83325(5) 0.28499(4) 0.66630(3) 0.03621(18) Uani 1 1 d . . . . .
Cl1 Cl 0.6352(3) 0.3149(3) 0.9554(2) 0.0776(8) Uani 1 1 d . . . . .
Cl2 Cl 0.8801(3) 0.3918(3) 1.05131(19) 0.0794(8) Uani 1 1 d . . . . .
S1 S 0.76736(14) 0.48521(12) 0.39011(10) 0.0238(3) Uani 1 1 d . . . . .
S2 S 0.45228(15) 0.47450(14) 0.84215(10) 0.0291(4) Uani 1 1 d . . . . .
F1 F 0.7374(7) 0.2876(7) 0.5648(4) 0.090(2) Uani 1 1 d . . . . .
F2 F 0.7122(9) 0.1576(6) 0.6725(7) 0.120(4) Uani 1 1 d . . . . .
F3 F 0.9141(5) 0.1869(4) 0.5931(3) 0.0506(12) Uani 1 1 d . . . . .
F4 F 0.9129(11) 0.2718(11) 0.7670(5) 0.161(6) Uani 1 1 d . . . . .
F5 F 0.9435(9) 0.4067(7) 0.6510(10) 0.183(7) Uani 1 1 d . . . . .
F6 F 0.7487(6) 0.3820(5) 0.7379(4) 0.0703(18) Uani 1 1 d . . . . .
N1 N 0.5895(5) 0.4339(4) 0.5273(3) 0.0222(10) Uani 1 1 d . . . . .
N2 N 0.6147(5) 0.5420(4) 0.7011(3) 0.0226(11) Uani 1 1 d . . . . .
C1 C 0.8045(6) 0.6529(5) 0.6975(4) 0.0218(12) Uani 1 1 d . . . . .
C2 C 0.7752(6) 0.6681(5) 0.7920(4) 0.0220(12) Uani 1 1 d . . . . .
C3 C 0.6592(6) 0.5957(5) 0.7883(4) 0.0233(12) Uani 1 1 d . . . . .
C4 C 0.5979(6) 0.5740(5) 0.8603(4) 0.0229(12) Uani 1 1 d . . . . .
C5 C 0.6565(6) 0.6331(6) 0.9443(4) 0.0269(13) Uani 1 1 d . . . . .
H5 H 0.620835 0.620344 0.995057 0.032 Uiso 1 1 calc R U . . .
C6 C 0.7703(6) 0.7129(6) 0.9540(4) 0.0273(14) Uani 1 1 d . . . . .
C7 C 0.8290(6) 0.7287(5) 0.8787(4) 0.0239(13) Uani 1 1 d . . . . .
H7 H 0.904642 0.780061 0.886158 0.029 Uiso 1 1 calc R U . . .
C8 C 0.4432(6) 0.4010(5) 0.7277(4) 0.0234(12) Uani 1 1 d . . . . .
C9 C 0.5196(6) 0.4481(5) 0.6720(4) 0.0227(12) Uani 1 1 d . . . . .
C10 C 0.5092(6) 0.3935(5) 0.5829(4) 0.0220(12) Uani 1 1 d . . . . .
C11 C 0.4299(6) 0.2893(5) 0.5391(4) 0.0221(12) Uani 1 1 d . . . . .
C12 C 0.3505(6) 0.2398(5) 0.5947(4) 0.0246(13) Uani 1 1 d . . . . .
C13 C 0.3588(6) 0.2979(5) 0.6866(4) 0.0252(13) Uani 1 1 d . . . . .
H13 H 0.304751 0.265587 0.722138 0.030 Uiso 1 1 calc R U . . .
C14 C 0.4677(6) 0.2650(5) 0.4462(4) 0.0239(13) Uani 1 1 d . . . . .
C15 C 0.5663(6) 0.3574(5) 0.4451(4) 0.0224(12) Uani 1 1 d . . . . .
C16 C 0.6362(6) 0.3694(5) 0.3754(4) 0.0224(12) Uani 1 1 d . . . . .
C17 C 0.5995(6) 0.2850(5) 0.2953(4) 0.0250(13) Uani 1 1 d . . . . .
H17 H 0.640694 0.290351 0.245171 0.030 Uiso 1 1 calc R U . . .
C18 C 0.4997(6) 0.1911(5) 0.2900(4) 0.0257(13) Uani 1 1 d . . . . .
C19 C 0.4356(6) 0.1813(6) 0.3652(5) 0.0275(14) Uani 1 1 d . . . . .
H19 H 0.371401 0.118451 0.360786 0.033 Uiso 1 1 calc R U . . .
C20 C 0.7843(6) 0.5501(5) 0.5067(4) 0.0215(12) Uani 1 1 d . . . . .
C21 C 0.6889(6) 0.5213(5) 0.5574(4) 0.0210(12) Uani 1 1 d . . . . .
C22 C 0.7028(6) 0.5743(5) 0.6480(4) 0.0218(12) Uani 1 1 d . . . . .
C23 C 0.8890(6) 0.6305(5) 0.5530(4) 0.0226(12) Uani 1 1 d . . . . .
H23 H 0.953188 0.651591 0.520083 0.027 Uiso 1 1 calc R U . . .
C24 C 0.9039(6) 0.6821(5) 0.6466(4) 0.0226(12) Uani 1 1 d . . . . .
C25 C 1.0238(6) 0.7642(5) 0.6908(4) 0.0238(13) Uani 1 1 d . . . . .
C26 C 1.1183(6) 0.7853(5) 0.6248(4) 0.0247(13) Uani 1 1 d . . . . .
H26A H 1.139336 0.715421 0.597123 0.037 Uiso 1 1 calc R U . . .
H26B H 1.190650 0.839564 0.656416 0.037 Uiso 1 1 calc R U . . .
H26C H 1.084019 0.814153 0.579543 0.037 Uiso 1 1 calc R U . . .
C27 C 0.9969(6) 0.8804(5) 0.7372(5) 0.0285(14) Uani 1 1 d . . . . .
H27A H 0.965715 0.912154 0.692573 0.043 Uiso 1 1 calc R U . . .
H27B H 1.071287 0.931215 0.768944 0.043 Uiso 1 1 calc R U . . .
H27C H 0.937071 0.869550 0.778528 0.043 Uiso 1 1 calc R U . . .
C28 C 1.0807(6) 0.7154(6) 0.7612(4) 0.0280(14) Uani 1 1 d . . . . .
H28A H 1.021862 0.698901 0.802094 0.042 Uiso 1 1 calc R U . . .
H28B H 1.152343 0.769897 0.793792 0.042 Uiso 1 1 calc R U . . .
H28C H 1.103386 0.647035 0.731626 0.042 Uiso 1 1 calc R U . . .
C29 C 0.8266(7) 0.7787(6) 1.0496(4) 0.0338(16) Uani 1 1 d . . . . .
C30 C 0.9495(8) 0.8596(8) 1.0511(5) 0.049(2) Uani 1 1 d . . . . .
H30A H 1.004257 0.818368 1.019974 0.074 Uiso 1 1 calc R U . . .
H30B H 0.983976 0.894390 1.112126 0.074 Uiso 1 1 calc R U . . .
H30C H 0.937922 0.917115 1.022263 0.074 Uiso 1 1 calc R U . . .
C31 C 0.7376(8) 0.8430(8) 1.0949(5) 0.048(2) Uani 1 1 d . . . . .
H31A H 0.721405 0.894789 1.061440 0.072 Uiso 1 1 calc R U . . .
H31B H 0.772449 0.884523 1.154646 0.072 Uiso 1 1 calc R U . . .
H31C H 0.662208 0.790507 1.097395 0.072 Uiso 1 1 calc R U . . .
C32 C 0.8499(8) 0.6932(8) 1.1033(5) 0.045(2) Uani 1 1 d . . . . .
H32A H 0.775577 0.636441 1.099393 0.068 Uiso 1 1 calc R U . . .
H32B H 0.875778 0.732843 1.164947 0.068 Uiso 1 1 calc R U . . .
H32C H 0.912827 0.657696 1.078570 0.068 Uiso 1 1 calc R U . . .
C33 C 0.2647(6) 0.1219(5) 0.5605(4) 0.0257(13) Uani 1 1 d . . . . .
C34 C 0.1775(6) 0.1196(6) 0.4790(5) 0.0297(14) Uani 1 1 d . . . . .
H34A H 0.224268 0.152295 0.437359 0.044 Uiso 1 1 calc R U . . .
H34B H 0.118168 0.162592 0.498952 0.044 Uiso 1 1 calc R U . . .
H34C H 0.135942 0.042681 0.450037 0.044 Uiso 1 1 calc R U . . .
C35 C 0.3448(7) 0.0364(6) 0.5344(5) 0.0328(15) Uani 1 1 d . . . . .
H35A H 0.293355 -0.038952 0.515156 0.049 Uiso 1 1 calc R U . . .
H35B H 0.400540 0.041705 0.585208 0.049 Uiso 1 1 calc R U . . .
H35C H 0.390580 0.052942 0.486358 0.049 Uiso 1 1 calc R U . . .
C36 C 0.1818(7) 0.0878(6) 0.6299(5) 0.0311(15) Uani 1 1 d . . . . .
H36A H 0.138431 0.145639 0.651297 0.047 Uiso 1 1 calc R U . . .
H36B H 0.231027 0.079110 0.679153 0.047 Uiso 1 1 calc R U . . .
H36C H 0.123920 0.017390 0.602657 0.047 Uiso 1 1 calc R U . . .
C37 C 0.4662(7) 0.0946(6) 0.2037(5) 0.0292(14) Uani 1 1 d . . . . .
C38 C 0.5097(11) 0.1342(8) 0.1222(5) 0.060(3) Uani 1 1 d . . . . .
H38A H 0.476475 0.197322 0.117301 0.090 Uiso 1 1 calc R U . . .
H38B H 0.482348 0.073271 0.069115 0.090 Uiso 1 1 calc R U . . .
H38C H 0.597778 0.156880 0.128993 0.090 Uiso 1 1 calc R U . . .
C39 C 0.3267(7) 0.0464(8) 0.1848(6) 0.046(2) Uani 1 1 d . . . . .
H39A H 0.297901 0.011784 0.231353 0.069 Uiso 1 1 calc R U . . .
H39B H 0.308161 -0.009229 0.128087 0.069 Uiso 1 1 calc R U . . .
H39C H 0.286874 0.106703 0.183099 0.069 Uiso 1 1 calc R U . . .
C40 C 0.5264(9) -0.0007(8) 0.2164(7) 0.055(3) Uani 1 1 d . . . . .
H40A H 0.613664 0.028279 0.229105 0.083 Uiso 1 1 calc R U . . .
H40B H 0.508557 -0.061364 0.162633 0.083 Uiso 1 1 calc R U . . .
H40C H 0.494603 -0.028419 0.265492 0.083 Uiso 1 1 calc R U . . .
C41 C 0.7909(9) 0.3733(10) 0.9505(7) 0.058(2) Uani 1 1 d . . . . .
H41A H 0.821120 0.323810 0.902576 0.069 Uiso 1 1 calc R U . . .
H41B H 0.799368 0.446087 0.936566 0.069 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb1 F1 1.869(6) . ?
Sb1 F2 1.881(7) . ?
Sb1 F3 1.876(5) . ?
Sb1 F4 1.816(7) . ?
Sb1 F5 1.814(7) . ?
Sb1 F6 1.885(5) . ?
Cl1 C41 1.754(11) . ?
Cl2 C41 1.748(10) . ?
S1 C16 1.788(6) . ?
S1 C20 1.771(6) . ?
S2 C4 1.790(6) . ?
S2 C8 1.774(6) . ?
N1 C10 1.376(8) . ?
N1 C15 1.369(8) . ?
N1 C21 1.352(8) . ?
N2 C3 1.368(8) . ?
N2 C9 1.370(8) . ?
N2 C22 1.370(8) . ?
C1 C2 1.488(9) . ?
C1 C22 1.385(9) . ?
C1 C24 1.430(9) . ?
C2 C3 1.405(9) . ?
C2 C7 1.403(9) . ?
C3 C4 1.386(9) . ?
C4 C5 1.382(9) . ?
C5 H5 0.9300 . ?
C5 C6 1.416(9) . ?
C6 C7 1.399(9) . ?
C6 C29 1.535(9) . ?
C7 H7 0.9300 . ?
C8 C9 1.385(9) . ?
C8 C13 1.407(9) . ?
C9 C10 1.368(9) . ?
C10 C11 1.401(8) . ?
C11 C12 1.417(9) . ?
C11 C14 1.496(9) . ?
C12 C13 1.419(9) . ?
C12 C33 1.530(9) . ?
C13 H13 0.9300 . ?
C14 C15 1.419(9) . ?
C14 C19 1.399(9) . ?
C15 C16 1.381(9) . ?
C16 C17 1.395(9) . ?
C17 H17 0.9300 . ?
C17 C18 1.420(9) . ?
C18 C19 1.411(9) . ?
C18 C37 1.536(9) . ?
C19 H19 0.9300 . ?
C20 C21 1.392(9) . ?
C20 C23 1.401(9) . ?
C21 C22 1.383(9) . ?
C23 H23 0.9300 . ?
C23 C24 1.421(9) . ?
C24 C25 1.518(9) . ?
C25 C26 1.532(9) . ?
C25 C27 1.558(9) . ?
C25 C28 1.543(9) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.519(10) . ?
C29 C31 1.510(12) . ?
C29 C32 1.556(12) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.547(9) . ?
C33 C35 1.535(9) . ?
C33 C36 1.530(9) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.524(11) . ?
C37 C39 1.536(11) . ?
C37 C40 1.536(10) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1 Sb1 F2 86.8(5) . . ?
F1 Sb1 F3 89.6(3) . . ?
F1 Sb1 F6 89.2(3) . . ?
F2 Sb1 F6 90.6(3) . . ?
F3 Sb1 F2 88.7(3) . . ?
F3 Sb1 F6 178.7(3) . . ?
F4 Sb1 F1 174.1(5) . . ?
F4 Sb1 F2 87.4(6) . . ?
F4 Sb1 F3 91.4(3) . . ?
F4 Sb1 F6 89.7(3) . . ?
F5 Sb1 F1 88.4(6) . . ?
F5 Sb1 F2 175.1(6) . . ?
F5 Sb1 F3 90.4(3) . . ?
F5 Sb1 F4 97.4(7) . . ?
F5 Sb1 F6 90.3(4) . . ?
C20 S1 C16 103.6(3) . . ?
C8 S2 C4 103.1(3) . . ?
C15 N1 C10 108.3(5) . . ?
C21 N1 C10 123.1(5) . . ?
C21 N1 C15 127.1(5) . . ?
C3 N2 C9 126.3(5) . . ?
C3 N2 C22 107.8(5) . . ?
C9 N2 C22 123.1(5) . . ?
C22 C1 C2 104.1(5) . . ?
C22 C1 C24 114.6(5) . . ?
C24 C1 C2 140.8(6) . . ?
C3 C2 C1 105.9(5) . . ?
C7 C2 C1 139.2(6) . . ?
C7 C2 C3 114.8(6) . . ?
N2 C3 C2 110.0(5) . . ?
N2 C3 C4 122.9(6) . . ?
C4 C3 C2 127.0(6) . . ?
C3 C4 S2 120.6(5) . . ?
C5 C4 S2 123.6(5) . . ?
C5 C4 C3 115.8(6) . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.8(6) . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C29 117.5(6) . . ?
C7 C6 C5 120.5(6) . . ?
C7 C6 C29 122.0(6) . . ?
C2 C7 H7 119.6 . . ?
C6 C7 C2 120.9(6) . . ?
C6 C7 H7 119.6 . . ?
C9 C8 S2 119.4(5) . . ?
C9 C8 C13 116.1(6) . . ?
C13 C8 S2 124.5(5) . . ?
N2 C9 C8 124.4(6) . . ?
C10 C9 N2 115.9(6) . . ?
C10 C9 C8 119.4(6) . . ?
N1 C10 C11 111.9(5) . . ?
C9 C10 N1 120.7(6) . . ?
C9 C10 C11 127.1(6) . . ?
C10 C11 C12 114.5(6) . . ?
C10 C11 C14 104.0(5) . . ?
C12 C11 C14 141.4(6) . . ?
C11 C12 C13 118.5(6) . . ?
C11 C12 C33 121.9(6) . . ?
C13 C12 C33 119.4(6) . . ?
C8 C13 C12 124.5(6) . . ?
C8 C13 H13 117.8 . . ?
C12 C13 H13 117.8 . . ?
C15 C14 C11 106.0(5) . . ?
C19 C14 C11 139.2(6) . . ?
C19 C14 C15 114.9(6) . . ?
N1 C15 C14 109.9(5) . . ?
N1 C15 C16 122.8(6) . . ?
C16 C15 C14 127.2(6) . . ?
C15 C16 S1 120.9(5) . . ?
C15 C16 C17 115.9(6) . . ?
C17 C16 S1 123.2(5) . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.4(6) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 C37 119.8(6) . . ?
C19 C18 C17 120.9(6) . . ?
C19 C18 C37 119.2(6) . . ?
C14 C19 C18 120.7(6) . . ?
C14 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C21 C20 S1 119.4(5) . . ?
C21 C20 C23 116.4(5) . . ?
C23 C20 S1 124.2(5) . . ?
N1 C21 C20 124.5(6) . . ?
N1 C21 C22 116.4(6) . . ?
C22 C21 C20 118.6(6) . . ?
N2 C22 C1 112.2(5) . . ?
N2 C22 C21 120.0(6) . . ?
C21 C22 C1 127.5(6) . . ?
C20 C23 H23 117.7 . . ?
C20 C23 C24 124.6(6) . . ?
C24 C23 H23 117.7 . . ?
C1 C24 C25 121.5(5) . . ?
C23 C24 C1 118.2(6) . . ?
C23 C24 C25 120.3(5) . . ?
C24 C25 C26 113.5(5) . . ?
C24 C25 C27 108.9(5) . . ?
C24 C25 C28 108.7(5) . . ?
C26 C25 C27 107.7(5) . . ?
C26 C25 C28 108.1(5) . . ?
C28 C25 C27 110.0(5) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C6 C29 C32 109.1(6) . . ?
C30 C29 C6 112.4(6) . . ?
C30 C29 C32 107.0(7) . . ?
C31 C29 C6 109.1(6) . . ?
C31 C29 C30 110.2(7) . . ?
C31 C29 C32 109.0(7) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C12 C33 C34 109.7(5) . . ?
C12 C33 C35 107.7(5) . . ?
C35 C33 C34 111.0(6) . . ?
C36 C33 C12 113.2(6) . . ?
C36 C33 C34 106.0(5) . . ?
C36 C33 C35 109.4(5) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C18 C37 C39 111.4(6) . . ?
C38 C37 C18 111.8(6) . . ?
C38 C37 C39 107.4(7) . . ?
C38 C37 C40 110.0(8) . . ?
C40 C37 C18 107.9(6) . . ?
C40 C37 C39 108.4(7) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Cl1 C41 H41A 109.2 . . ?
Cl1 C41 H41B 109.2 . . ?
Cl2 C41 Cl1 112.1(5) . . ?
Cl2 C41 H41A 109.2 . . ?
Cl2 C41 H41B 109.2 . . ?
H41A C41 H41B 107.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C16 C17 C18 175.5(5) . . . . ?
S1 C20 C21 N1 10.5(9) . . . . ?
S1 C20 C21 C22 -178.9(5) . . . . ?
S1 C20 C23 C24 -179.3(5) . . . . ?
S2 C4 C5 C6 -178.3(5) . . . . ?
S2 C8 C9 N2 9.0(9) . . . . ?
S2 C8 C9 C10 -177.4(5) . . . . ?
S2 C8 C13 C12 179.1(5) . . . . ?
N1 C10 C11 C12 176.0(5) . . . . ?
N1 C10 C11 C14 0.0(7) . . . . ?
N1 C15 C16 S1 2.4(9) . . . . ?
N1 C15 C16 C17 -179.1(6) . . . . ?
N1 C21 C22 N2 -3.8(9) . . . . ?
N1 C21 C22 C1 169.2(6) . . . . ?
N2 C3 C4 S2 -1.5(9) . . . . ?
N2 C3 C4 C5 178.3(6) . . . . ?
N2 C9 C10 N1 -1.2(9) . . . . ?
N2 C9 C10 C11 172.0(6) . . . . ?
C1 C2 C3 N2 -2.1(7) . . . . ?
C1 C2 C3 C4 174.5(6) . . . . ?
C1 C2 C7 C6 -175.9(7) . . . . ?
C1 C24 C25 C26 -179.5(6) . . . . ?
C1 C24 C25 C27 -59.5(7) . . . . ?
C1 C24 C25 C28 60.2(7) . . . . ?
C2 C1 C22 N2 1.2(7) . . . . ?
C2 C1 C22 C21 -172.3(6) . . . . ?
C2 C1 C24 C23 170.7(7) . . . . ?
C2 C1 C24 C25 -8.0(12) . . . . ?
C2 C3 C4 S2 -177.7(5) . . . . ?
C2 C3 C4 C5 2.2(10) . . . . ?
C3 N2 C9 C8 8.4(10) . . . . ?
C3 N2 C9 C10 -165.4(6) . . . . ?
C3 N2 C22 C1 -2.5(7) . . . . ?
C3 N2 C22 C21 171.5(6) . . . . ?
C3 C2 C7 C6 2.0(9) . . . . ?
C3 C4 C5 C6 1.8(10) . . . . ?
C4 S2 C8 C9 -17.7(6) . . . . ?
C4 S2 C8 C13 165.2(6) . . . . ?
C4 C5 C6 C7 -3.7(10) . . . . ?
C4 C5 C6 C29 177.4(6) . . . . ?
C5 C6 C7 C2 1.6(10) . . . . ?
C5 C6 C29 C30 178.8(7) . . . . ?
C5 C6 C29 C31 -58.7(9) . . . . ?
C5 C6 C29 C32 60.3(8) . . . . ?
C7 C2 C3 N2 179.4(5) . . . . ?
C7 C2 C3 C4 -4.1(10) . . . . ?
C7 C6 C29 C30 -0.1(11) . . . . ?
C7 C6 C29 C31 122.4(8) . . . . ?
C7 C6 C29 C32 -118.6(7) . . . . ?
C8 S2 C4 C3 14.4(6) . . . . ?
C8 S2 C4 C5 -165.5(6) . . . . ?
C8 C9 C10 N1 -175.3(6) . . . . ?
C8 C9 C10 C11 -2.1(10) . . . . ?
C9 N2 C3 C2 164.2(6) . . . . ?
C9 N2 C3 C4 -12.5(10) . . . . ?
C9 N2 C22 C1 -164.7(6) . . . . ?
C9 N2 C22 C21 9.4(9) . . . . ?
C9 C8 C13 C12 1.9(10) . . . . ?
C9 C10 C11 C12 2.3(10) . . . . ?
C9 C10 C11 C14 -173.7(6) . . . . ?
C10 N1 C15 C14 0.5(7) . . . . ?
C10 N1 C15 C16 -175.9(6) . . . . ?
C10 N1 C21 C20 166.9(6) . . . . ?
C10 N1 C21 C22 -3.9(9) . . . . ?
C10 C11 C12 C13 -0.4(9) . . . . ?
C10 C11 C12 C33 -175.1(6) . . . . ?
C10 C11 C14 C15 0.4(7) . . . . ?
C10 C11 C14 C19 179.7(8) . . . . ?
C11 C12 C13 C8 -1.7(10) . . . . ?
C11 C12 C33 C34 -58.6(8) . . . . ?
C11 C12 C33 C35 62.3(8) . . . . ?
C11 C12 C33 C36 -176.6(6) . . . . ?
C11 C14 C15 N1 -0.6(7) . . . . ?
C11 C14 C15 C16 175.7(6) . . . . ?
C11 C14 C19 C18 -178.9(7) . . . . ?
C12 C11 C14 C15 -173.8(8) . . . . ?
C12 C11 C14 C19 5.5(15) . . . . ?
C13 C8 C9 N2 -173.6(6) . . . . ?
C13 C8 C9 C10 -0.1(9) . . . . ?
C13 C12 C33 C34 126.8(6) . . . . ?
C13 C12 C33 C35 -112.3(7) . . . . ?
C13 C12 C33 C36 8.7(9) . . . . ?
C14 C11 C12 C13 173.4(7) . . . . ?
C14 C11 C12 C33 -1.3(12) . . . . ?
C14 C15 C16 S1 -173.4(5) . . . . ?
C14 C15 C16 C17 5.1(10) . . . . ?
C15 N1 C10 C9 173.8(6) . . . . ?
C15 N1 C10 C11 -0.3(7) . . . . ?
C15 N1 C21 C20 2.2(10) . . . . ?
C15 N1 C21 C22 -168.6(6) . . . . ?
C15 C14 C19 C18 0.5(9) . . . . ?
C15 C16 C17 C18 -2.9(9) . . . . ?
C16 S1 C20 C21 -13.6(6) . . . . ?
C16 S1 C20 C23 166.6(5) . . . . ?
C16 C17 C18 C19 0.1(10) . . . . ?
C16 C17 C18 C37 -175.6(6) . . . . ?
C17 C18 C19 C14 1.2(10) . . . . ?
C17 C18 C37 C38 -24.0(10) . . . . ?
C17 C18 C37 C39 -144.1(7) . . . . ?
C17 C18 C37 C40 97.0(8) . . . . ?
C19 C14 C15 N1 179.9(6) . . . . ?
C19 C14 C15 C16 -3.8(10) . . . . ?
C19 C18 C37 C38 160.3(7) . . . . ?
C19 C18 C37 C39 40.1(9) . . . . ?
C19 C18 C37 C40 -78.7(8) . . . . ?
C20 S1 C16 C15 7.7(6) . . . . ?
C20 S1 C16 C17 -170.7(5) . . . . ?
C20 C21 C22 N2 -175.2(6) . . . . ?
C20 C21 C22 C1 -2.1(10) . . . . ?
C20 C23 C24 C1 -1.7(9) . . . . ?
C20 C23 C24 C25 177.0(6) . . . . ?
C21 N1 C10 C9 6.6(9) . . . . ?
C21 N1 C10 C11 -167.5(6) . . . . ?
C21 N1 C15 C14 167.1(6) . . . . ?
C21 N1 C15 C16 -9.4(10) . . . . ?
C21 C20 C23 C24 0.9(9) . . . . ?
C22 N2 C3 C2 2.8(7) . . . . ?
C22 N2 C3 C4 -173.9(6) . . . . ?
C22 N2 C9 C8 167.1(6) . . . . ?
C22 N2 C9 C10 -6.6(9) . . . . ?
C22 C1 C2 C3 0.5(7) . . . . ?
C22 C1 C2 C7 178.5(8) . . . . ?
C22 C1 C24 C23 0.7(8) . . . . ?
C22 C1 C24 C25 -178.0(5) . . . . ?
C23 C20 C21 N1 -169.6(6) . . . . ?
C23 C20 C21 C22 1.0(9) . . . . ?
C23 C24 C25 C26 1.8(8) . . . . ?
C23 C24 C25 C27 121.7(6) . . . . ?
C23 C24 C25 C28 -118.5(6) . . . . ?
C24 C1 C2 C3 -170.1(8) . . . . ?
C24 C1 C2 C7 7.9(14) . . . . ?
C24 C1 C22 N2 174.7(5) . . . . ?
C24 C1 C22 C21 1.2(9) . . . . ?
C29 C6 C7 C2 -179.6(6) . . . . ?
C33 C12 C13 C8 173.2(6) . . . . ?
C37 C18 C19 C14 176.9(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 5.175
_oxdiff_exptl_absorpt_empirical_full_min 0.371
####################################################################### 
# 
# 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_zg140
_database_code_depnum_ccdc_archive 'CCDC 2036398'
loop_
_audit_author_name
_audit_author_address
'Gang Zhang'
;Nanjing Forestry University
China
;
_audit_update_record             
;
2020-10-10 deposited with the CCDC.	2020-12-14 downloaded from the CCDC.
;
_audit_creation_date             2020-04-24
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.04.02 svn.r1fbe7b6f for OlexSys, GUI svn.r6076)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H42 N2 O4 S2, C7 H8'
_chemical_formula_sum            'C47 H50 N2 O4 S2'
_chemical_formula_weight         771.01
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.0384(6)
_cell_length_b                   14.0757(7)
_cell_length_c                   14.1533(8)
_cell_angle_alpha                100.408(4)
_cell_angle_beta                 103.832(5)
_cell_angle_gamma                105.597(4)
_cell_volume                     1984.86(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6311
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      29.2470
_cell_measurement_theta_min      2.7280
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.182
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.31496
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0540
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14009
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.010
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -54.00  36.00   1.00    2.50    --   11.74 -57.00  90.00   90
  2  ω    -14.00  77.00   1.00    2.50    --   11.74  77.00   0.00   91
  3  ω     35.00  60.00   1.00    2.50    --   11.74 178.00  60.00   25
  4  ω    -14.00  85.00   1.00    2.50    --   11.74  57.00-120.00   99
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0450175000
_diffrn_orient_matrix_UB_12      0.0268169000
_diffrn_orient_matrix_UB_13      0.0051903000
_diffrn_orient_matrix_UB_21      0.0536178000
_diffrn_orient_matrix_UB_22      0.0458829000
_diffrn_orient_matrix_UB_23      0.0245269000
_diffrn_orient_matrix_UB_31      -0.0011767000
_diffrn_orient_matrix_UB_32      0.0106961000
_diffrn_orient_matrix_UB_33      -0.0472386000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5758
_reflns_number_total             6992
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.324
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         6992
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0459
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0506P)²+0.8411P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1068
_refine_ls_wR_factor_ref         0.1172
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C9(H9), C16(H16), C18(H18), C21(H21), C42(H42), C43(H43),
 C44(H44), C45(H45), C46(H46)
2.b Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C30(H30A,H30B,
 H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C35(H35A,
 H35B,H35C), C36(H36A,H36B,H36C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C),
 C40(H40A,H40B,H40C), C47(H47A,H47B,H47C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.47798(5) 0.81807(5) 0.55061(4) 0.01946(15) Uani 1 1 d . . . . .
S2 S 0.05228(5) 0.49500(4) 0.83420(4) 0.01882(15) Uani 1 1 d . . . . .
O1 O 0.51264(15) 0.75196(14) 0.47940(11) 0.0328(4) Uani 1 1 d . . . . .
O2 O 0.54971(14) 0.92520(13) 0.57950(12) 0.0317(4) Uani 1 1 d . . . . .
O3 O 0.03582(15) 0.38901(12) 0.80031(12) 0.0320(4) Uani 1 1 d . . . . .
O4 O -0.03395(14) 0.52317(14) 0.88718(11) 0.0300(4) Uani 1 1 d . . . . .
N1 N 0.25515(15) 0.66901(13) 0.59429(12) 0.0132(4) Uani 1 1 d . . . . .
N2 N 0.28086(15) 0.59571(13) 0.76122(12) 0.0136(4) Uani 1 1 d . . . . .
C1 C 0.30637(19) 0.79767(16) 0.50216(15) 0.0154(5) Uani 1 1 d . . . . .
C2 C 0.25507(19) 0.85201(16) 0.44042(15) 0.0168(5) Uani 1 1 d . . . . .
H2 H 0.311584 0.903938 0.423871 0.020 Uiso 1 1 calc R U . . .
C3 C 0.11713(19) 0.82899(16) 0.40234(15) 0.0157(4) Uani 1 1 d . . . . .
C4 C 0.03292(19) 0.75757(16) 0.43442(15) 0.0149(4) Uani 1 1 d . . . . .
H4 H -0.057683 0.744387 0.410485 0.018 Uiso 1 1 calc R U . . .
C5 C 0.08136(19) 0.70530(16) 0.50169(15) 0.0134(4) Uani 1 1 d . . . . .
C6 C 0.21861(19) 0.72365(16) 0.52777(15) 0.0136(4) Uani 1 1 d . . . . .
C7 C 0.38007(18) 0.69916(16) 0.66336(15) 0.0136(4) Uani 1 1 d . . . . .
C8 C 0.48937(19) 0.77137(16) 0.65997(15) 0.0148(4) Uani 1 1 d . . . . .
C9 C 0.60610(19) 0.80407(16) 0.74250(15) 0.0152(4) Uani 1 1 d . . . . .
H9 H 0.681033 0.850664 0.738190 0.018 Uiso 1 1 calc R U . . .
C10 C 0.61507(19) 0.77033(16) 0.82993(15) 0.0144(4) Uani 1 1 d . . . . .
C11 C 0.49784(18) 0.69863(16) 0.83537(15) 0.0136(4) Uani 1 1 d . . . . .
C12 C 0.39003(18) 0.66226(16) 0.74831(15) 0.0130(4) Uani 1 1 d . . . . .
C13 C 0.44440(19) 0.65592(16) 0.91186(15) 0.0142(4) Uani 1 1 d . . . . .
C14 C 0.31133(19) 0.59695(16) 0.86139(15) 0.0145(4) Uani 1 1 d . . . . .
C15 C 0.21932(19) 0.55969(16) 0.90886(15) 0.0153(4) Uani 1 1 d . . . . .
C16 C 0.2614(2) 0.57888(16) 1.01237(16) 0.0175(5) Uani 1 1 d . . . . .
H16 H 0.201555 0.555876 1.046300 0.021 Uiso 1 1 calc R U . . .
C17 C 0.3948(2) 0.63319(16) 1.06705(15) 0.0176(5) Uani 1 1 d . . . . .
C18 C 0.48454(19) 0.66997(16) 1.01664(15) 0.0166(5) Uani 1 1 d . . . . .
H18 H 0.572664 0.704446 1.053329 0.020 Uiso 1 1 calc R U . . .
C19 C 0.15332(19) 0.58300(15) 0.70240(15) 0.0140(4) Uani 1 1 d . . . . .
C20 C 0.04129(19) 0.54771(16) 0.72880(15) 0.0149(4) Uani 1 1 d . . . . .
C21 C -0.07726(19) 0.55745(16) 0.67292(15) 0.0159(5) Uani 1 1 d . . . . .
H21 H -0.153670 0.531392 0.689819 0.019 Uiso 1 1 calc R U . . .
C22 C -0.08558(18) 0.60409(15) 0.59380(15) 0.0140(4) Uani 1 1 d . . . . .
C23 C 0.03125(19) 0.63905(15) 0.56497(15) 0.0124(4) Uani 1 1 d . . . . .
C24 C 0.14339(19) 0.62308(15) 0.61950(15) 0.0127(4) Uani 1 1 d . . . . .
C25 C 0.0646(2) 0.88706(17) 0.32860(16) 0.0196(5) Uani 1 1 d . . . . .
C26 C 0.1081(2) 1.00040(17) 0.38288(19) 0.0269(6) Uani 1 1 d . . . . .
H26A H 0.202673 1.026736 0.409006 0.040 Uiso 1 1 calc R U . . .
H26B H 0.070951 1.008575 0.437401 0.040 Uiso 1 1 calc R U . . .
H26C H 0.078028 1.037088 0.336327 0.040 Uiso 1 1 calc R U . . .
C27 C 0.1196(2) 0.87361(19) 0.23895(17) 0.0266(6) Uani 1 1 d . . . . .
H27A H 0.083375 0.906805 0.191141 0.040 Uiso 1 1 calc R U . . .
H27B H 0.095843 0.802113 0.207226 0.040 Uiso 1 1 calc R U . . .
H27C H 0.214029 0.903499 0.262438 0.040 Uiso 1 1 calc R U . . .
C28 C -0.0864(2) 0.84659(19) 0.28726(18) 0.0266(6) Uani 1 1 d . . . . .
H28A H -0.115705 0.884030 0.241232 0.040 Uiso 1 1 calc R U . . .
H28B H -0.123144 0.854959 0.342014 0.040 Uiso 1 1 calc R U . . .
H28C H -0.115014 0.775434 0.252647 0.040 Uiso 1 1 calc R U . . .
C29 C 0.74406(19) 0.81199(17) 0.91811(15) 0.0170(5) Uani 1 1 d . . . . .
C30 C 0.8602(2) 0.87268(19) 0.88844(17) 0.0259(5) Uani 1 1 d . . . . .
H30A H 0.841904 0.930315 0.868542 0.039 Uiso 1 1 calc R U . . .
H30B H 0.872549 0.829578 0.833217 0.039 Uiso 1 1 calc R U . . .
H30C H 0.938893 0.896176 0.944958 0.039 Uiso 1 1 calc R U . . .
C31 C 0.7808(2) 0.72270(18) 0.95208(17) 0.0236(5) Uani 1 1 d . . . . .
H31A H 0.855138 0.749191 1.012115 0.035 Uiso 1 1 calc R U . . .
H31B H 0.803147 0.683997 0.899643 0.035 Uiso 1 1 calc R U . . .
H31C H 0.707138 0.679296 0.965629 0.035 Uiso 1 1 calc R U . . .
C32 C 0.7269(2) 0.88518(18) 1.00422(16) 0.0228(5) Uani 1 1 d . . . . .
H32A H 0.653461 0.850079 1.023956 0.034 Uiso 1 1 calc R U . . .
H32B H 0.710728 0.942417 0.982014 0.034 Uiso 1 1 calc R U . . .
H32C H 0.805668 0.908929 1.060687 0.034 Uiso 1 1 calc R U . . .
C33 C 0.4341(2) 0.65773(18) 1.18276(16) 0.0210(5) Uani 1 1 d . . . . .
C34 C 0.5803(2) 0.7183(2) 1.23270(17) 0.0305(6) Uani 1 1 d . . . . .
H34A H 0.599627 0.732714 1.304636 0.046 Uiso 1 1 calc R U . . .
H34B H 0.600906 0.781271 1.213390 0.046 Uiso 1 1 calc R U . . .
H34C H 0.632431 0.678914 1.211489 0.046 Uiso 1 1 calc R U . . .
C35 C 0.4032(2) 0.5585(2) 1.21605(18) 0.0323(6) Uani 1 1 d . . . . .
H35A H 0.454082 0.518403 1.194034 0.048 Uiso 1 1 calc R U . . .
H35B H 0.310903 0.520488 1.186763 0.048 Uiso 1 1 calc R U . . .
H35C H 0.425356 0.574520 1.288214 0.048 Uiso 1 1 calc R U . . .
C36 C 0.3535(2) 0.7219(2) 1.21938(18) 0.0349(6) Uani 1 1 d . . . . .
H36A H 0.375829 0.736963 1.291528 0.052 Uiso 1 1 calc R U . . .
H36B H 0.261001 0.684272 1.190086 0.052 Uiso 1 1 calc R U . . .
H36C H 0.373130 0.784578 1.199415 0.052 Uiso 1 1 calc R U . . .
C37 C -0.21277(19) 0.62675(16) 0.54821(15) 0.0150(4) Uani 1 1 d . . . . .
C38 C -0.1797(2) 0.74384(16) 0.57839(16) 0.0192(5) Uani 1 1 d . . . . .
H38A H -0.159991 0.767481 0.650102 0.029 Uiso 1 1 calc R U . . .
H38B H -0.254048 0.761459 0.545258 0.029 Uiso 1 1 calc R U . . .
H38C H -0.104637 0.775448 0.558587 0.029 Uiso 1 1 calc R U . . .
C39 C -0.2628(2) 0.58480(17) 0.43398(16) 0.0189(5) Uani 1 1 d . . . . .
H39A H -0.190161 0.601131 0.406932 0.028 Uiso 1 1 calc R U . . .
H39B H -0.326709 0.614882 0.405978 0.028 Uiso 1 1 calc R U . . .
H39C H -0.303046 0.511950 0.417025 0.028 Uiso 1 1 calc R U . . .
C40 C -0.3251(2) 0.58122(18) 0.58954(17) 0.0214(5) Uani 1 1 d . . . . .
H40A H -0.345533 0.508378 0.574909 0.032 Uiso 1 1 calc R U . . .
H40B H -0.401761 0.597241 0.558452 0.032 Uiso 1 1 calc R U . . .
H40C H -0.298297 0.609506 0.661186 0.032 Uiso 1 1 calc R U . . .
C41 C 0.2517(3) 0.8602(2) 0.8633(2) 0.0470(8) Uani 1 1 d . . . . .
C42 C 0.3862(3) 0.9091(2) 0.8848(2) 0.0476(8) Uani 1 1 d . . . . .
H42 H 0.444972 0.905672 0.942435 0.057 Uiso 1 1 calc R U . . .
C43 C 0.4332(3) 0.9626(2) 0.8212(3) 0.0552(9) Uani 1 1 d . . . . .
H43 H 0.523381 0.995710 0.837007 0.066 Uiso 1 1 calc R U . . .
C44 C 0.3485(3) 0.9679(3) 0.7343(3) 0.0563(9) Uani 1 1 d . . . . .
H44 H 0.380523 1.004576 0.691925 0.068 Uiso 1 1 calc R U . . .
C45 C 0.2155(3) 0.9175(3) 0.7121(2) 0.0571(9) Uani 1 1 d . . . . .
H45 H 0.157218 0.919558 0.653568 0.069 Uiso 1 1 calc R U . . .
C46 C 0.1672(3) 0.8642(2) 0.7749(2) 0.0505(8) Uani 1 1 d . . . . .
H46 H 0.077029 0.830464 0.758057 0.061 Uiso 1 1 calc R U . . .
C47 C 0.1990(3) 0.8086(3) 0.9351(3) 0.0642(10) Uani 1 1 d . . . . .
H47A H 0.182067 0.857017 0.982977 0.096 Uiso 1 1 calc R U . . .
H47B H 0.262605 0.781852 0.969909 0.096 Uiso 1 1 calc R U . . .
H47C H 0.118458 0.753730 0.898508 0.096 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O1 1.4370(17) . ?
S1 O2 1.4312(17) . ?
S1 C1 1.7766(19) . ?
S1 C8 1.7784(19) . ?
S2 O3 1.4293(17) . ?
S2 O4 1.4361(16) . ?
S2 C15 1.779(2) . ?
S2 C20 1.7755(19) . ?
N1 C6 1.374(2) . ?
N1 C7 1.389(2) . ?
N1 C24 1.390(2) . ?
N2 C12 1.387(2) . ?
N2 C14 1.372(2) . ?
N2 C19 1.399(2) . ?
C1 C2 1.381(3) . ?
C1 C6 1.385(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.412(3) . ?
C3 C4 1.395(3) . ?
C3 C25 1.539(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.398(3) . ?
C5 C6 1.409(3) . ?
C5 C23 1.496(3) . ?
C7 C8 1.370(3) . ?
C7 C12 1.386(3) . ?
C8 C9 1.416(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.395(3) . ?
C10 C11 1.440(3) . ?
C10 C29 1.538(3) . ?
C11 C12 1.393(3) . ?
C11 C13 1.494(3) . ?
C13 C14 1.409(3) . ?
C13 C18 1.403(3) . ?
C14 C15 1.387(3) . ?
C15 C16 1.378(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.409(3) . ?
C17 C18 1.398(3) . ?
C17 C33 1.538(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.369(3) . ?
C19 C24 1.385(3) . ?
C20 C21 1.413(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.394(3) . ?
C22 C23 1.433(3) . ?
C22 C37 1.540(3) . ?
C23 C24 1.391(3) . ?
C25 C26 1.528(3) . ?
C25 C27 1.536(3) . ?
C25 C28 1.533(3) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.532(3) . ?
C29 C31 1.541(3) . ?
C29 C32 1.531(3) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.526(3) . ?
C33 C35 1.532(3) . ?
C33 C36 1.537(3) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.543(3) . ?
C37 C39 1.523(3) . ?
C37 C40 1.531(3) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 C42 1.389(4) . ?
C41 C46 1.391(4) . ?
C41 C47 1.490(5) . ?
C42 H42 0.9300 . ?
C42 C43 1.381(5) . ?
C43 H43 0.9300 . ?
C43 C44 1.383(4) . ?
C44 H44 0.9300 . ?
C44 C45 1.378(4) . ?
C45 H45 0.9300 . ?
C45 C46 1.374(5) . ?
C46 H46 0.9300 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 S1 C1 107.60(10) . . ?
O1 S1 C8 107.57(9) . . ?
O2 S1 O1 118.23(10) . . ?
O2 S1 C1 109.80(10) . . ?
O2 S1 C8 109.47(10) . . ?
C1 S1 C8 103.09(9) . . ?
O3 S2 O4 118.55(10) . . ?
O3 S2 C15 108.22(10) . . ?
O3 S2 C20 108.33(10) . . ?
O4 S2 C15 109.54(10) . . ?
O4 S2 C20 108.70(9) . . ?
C20 S2 C15 102.26(9) . . ?
C6 N1 C7 123.33(17) . . ?
C6 N1 C24 106.84(15) . . ?
C7 N1 C24 120.82(16) . . ?
C12 N2 C19 120.56(15) . . ?
C14 N2 C12 107.14(16) . . ?
C14 N2 C19 122.85(16) . . ?
C2 C1 S1 123.64(15) . . ?
C2 C1 C6 117.82(17) . . ?
C6 C1 S1 118.55(14) . . ?
C1 C2 H2 119.9 . . ?
C1 C2 C3 120.23(18) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 C25 118.26(17) . . ?
C4 C3 C2 119.78(17) . . ?
C4 C3 C25 121.93(17) . . ?
C3 C4 H4 119.2 . . ?
C3 C4 C5 121.62(17) . . ?
C5 C4 H4 119.2 . . ?
C4 C5 C6 115.45(17) . . ?
C4 C5 C23 138.16(17) . . ?
C6 C5 C23 106.11(16) . . ?
N1 C6 C1 124.42(17) . . ?
N1 C6 C5 110.43(17) . . ?
C1 C6 C5 124.48(17) . . ?
C8 C7 N1 125.02(17) . . ?
C8 C7 C12 117.80(17) . . ?
C12 C7 N1 116.68(17) . . ?
C7 C8 S1 118.08(15) . . ?
C7 C8 C9 118.73(17) . . ?
C9 C8 S1 123.18(15) . . ?
C8 C9 H9 118.2 . . ?
C10 C9 C8 123.69(18) . . ?
C10 C9 H9 118.2 . . ?
C9 C10 C11 117.31(17) . . ?
C9 C10 C29 120.79(18) . . ?
C11 C10 C29 121.85(17) . . ?
C10 C11 C13 139.52(18) . . ?
C12 C11 C10 116.15(17) . . ?
C12 C11 C13 103.83(16) . . ?
N2 C12 C7 121.19(17) . . ?
N2 C12 C11 112.15(16) . . ?
C7 C12 C11 125.74(18) . . ?
C14 C13 C11 106.21(16) . . ?
C18 C13 C11 137.51(19) . . ?
C18 C13 C14 115.57(18) . . ?
N2 C14 C13 110.25(17) . . ?
N2 C14 C15 124.42(18) . . ?
C15 C14 C13 124.56(18) . . ?
C14 C15 S2 118.61(15) . . ?
C16 C15 S2 123.34(15) . . ?
C16 C15 C14 117.98(18) . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.31(18) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 C33 117.90(18) . . ?
C18 C17 C16 120.08(19) . . ?
C18 C17 C33 121.83(18) . . ?
C13 C18 H18 119.3 . . ?
C17 C18 C13 121.34(18) . . ?
C17 C18 H18 119.3 . . ?
C20 C19 N2 124.64(17) . . ?
C20 C19 C24 118.03(17) . . ?
C24 C19 N2 116.63(17) . . ?
C19 C20 S2 118.50(14) . . ?
C19 C20 C21 118.68(17) . . ?
C21 C20 S2 122.79(15) . . ?
C20 C21 H21 118.3 . . ?
C22 C21 C20 123.39(18) . . ?
C22 C21 H21 118.3 . . ?
C21 C22 C23 117.76(17) . . ?
C21 C22 C37 119.83(17) . . ?
C23 C22 C37 122.08(16) . . ?
C22 C23 C5 139.04(17) . . ?
C24 C23 C5 103.80(16) . . ?
C24 C23 C22 116.28(17) . . ?
N1 C24 C23 112.48(16) . . ?
C19 C24 N1 120.96(17) . . ?
C19 C24 C23 125.60(18) . . ?
C3 C25 C27 109.33(17) . . ?
C26 C25 C3 109.39(18) . . ?
C26 C25 C27 109.81(18) . . ?
C26 C25 C28 108.66(18) . . ?
C28 C25 C3 111.68(16) . . ?
C28 C25 C27 107.95(18) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C10 C29 C31 109.88(18) . . ?
C30 C29 C10 112.06(16) . . ?
C30 C29 C31 107.03(17) . . ?
C32 C29 C10 109.10(16) . . ?
C32 C29 C30 107.07(19) . . ?
C32 C29 C31 111.68(17) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C17 C33 C36 108.41(17) . . ?
C34 C33 C17 112.62(17) . . ?
C34 C33 C35 108.50(17) . . ?
C34 C33 C36 108.2(2) . . ?
C35 C33 C17 109.96(19) . . ?
C35 C33 C36 109.05(19) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C22 C37 C38 107.04(16) . . ?
C39 C37 C22 111.27(17) . . ?
C39 C37 C38 110.90(16) . . ?
C39 C37 C40 107.51(17) . . ?
C40 C37 C22 112.95(16) . . ?
C40 C37 C38 107.12(17) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C46 118.3(3) . . ?
C42 C41 C47 120.8(3) . . ?
C46 C41 C47 120.9(3) . . ?
C41 C42 H42 119.8 . . ?
C43 C42 C41 120.3(3) . . ?
C43 C42 H42 119.8 . . ?
C42 C43 H43 119.4 . . ?
C42 C43 C44 121.2(3) . . ?
C44 C43 H43 119.4 . . ?
C43 C44 H44 120.9 . . ?
C45 C44 C43 118.2(3) . . ?
C45 C44 H44 120.9 . . ?
C44 C45 H45 119.4 . . ?
C46 C45 C44 121.3(3) . . ?
C46 C45 H45 119.4 . . ?
C41 C46 H46 119.6 . . ?
C45 C46 C41 120.7(3) . . ?
C45 C46 H46 119.6 . . ?
C41 C47 H47A 109.5 . . ?
C41 C47 H47B 109.5 . . ?
C41 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C1 C2 C3 177.96(17) . . . . ?
S1 C1 C6 N1 4.8(3) . . . . ?
S1 C1 C6 C5 174.52(17) . . . . ?
S1 C8 C9 C10 177.97(16) . . . . ?
S2 C15 C16 C17 -178.16(16) . . . . ?
S2 C20 C21 C22 176.10(17) . . . . ?
O1 S1 C1 C2 -90.0(2) . . . . ?
O1 S1 C1 C6 90.32(18) . . . . ?
O1 S1 C8 C7 -88.40(18) . . . . ?
O1 S1 C8 C9 90.62(19) . . . . ?
O2 S1 C1 C2 39.9(2) . . . . ?
O2 S1 C1 C6 -139.76(17) . . . . ?
O2 S1 C8 C7 141.94(17) . . . . ?
O2 S1 C8 C9 -39.0(2) . . . . ?
O3 S2 C15 C14 88.73(18) . . . . ?
O3 S2 C15 C16 -94.3(2) . . . . ?
O3 S2 C20 C19 -86.65(19) . . . . ?
O3 S2 C20 C21 95.24(19) . . . . ?
O4 S2 C15 C14 -140.68(17) . . . . ?
O4 S2 C15 C16 36.3(2) . . . . ?
O4 S2 C20 C19 143.28(17) . . . . ?
O4 S2 C20 C21 -34.8(2) . . . . ?
N1 C7 C8 S1 -9.1(3) . . . . ?
N1 C7 C8 C9 171.79(19) . . . . ?
N1 C7 C12 N2 2.2(3) . . . . ?
N1 C7 C12 C11 -165.96(19) . . . . ?
N2 C14 C15 S2 6.2(3) . . . . ?
N2 C14 C15 C16 -171.00(19) . . . . ?
N2 C19 C20 S2 -10.6(3) . . . . ?
N2 C19 C20 C21 167.62(19) . . . . ?
N2 C19 C24 N1 3.0(3) . . . . ?
N2 C19 C24 C23 -164.94(19) . . . . ?
C1 S1 C8 C7 25.14(19) . . . . ?
C1 S1 C8 C9 -155.84(18) . . . . ?
C1 C2 C3 C4 5.8(3) . . . . ?
C1 C2 C3 C25 -176.2(2) . . . . ?
C2 C1 C6 N1 -174.9(2) . . . . ?
C2 C1 C6 C5 -5.2(3) . . . . ?
C2 C3 C4 C5 -1.9(3) . . . . ?
C2 C3 C25 C26 -64.8(2) . . . . ?
C2 C3 C25 C27 55.5(3) . . . . ?
C2 C3 C25 C28 174.9(2) . . . . ?
C3 C4 C5 C6 -4.9(3) . . . . ?
C3 C4 C5 C23 167.8(2) . . . . ?
C4 C3 C25 C26 113.2(2) . . . . ?
C4 C3 C25 C27 -126.5(2) . . . . ?
C4 C3 C25 C28 -7.1(3) . . . . ?
C4 C5 C6 N1 179.70(18) . . . . ?
C4 C5 C6 C1 8.7(3) . . . . ?
C4 C5 C23 C22 -6.7(5) . . . . ?
C4 C5 C23 C24 -174.8(3) . . . . ?
C5 C23 C24 N1 -2.1(2) . . . . ?
C5 C23 C24 C19 166.8(2) . . . . ?
C6 N1 C7 C8 -15.5(3) . . . . ?
C6 N1 C7 C12 156.13(19) . . . . ?
C6 N1 C24 C19 -164.42(19) . . . . ?
C6 N1 C24 C23 5.0(2) . . . . ?
C6 C1 C2 C3 -2.4(3) . . . . ?
C6 C5 C23 C22 166.5(3) . . . . ?
C6 C5 C23 C24 -1.6(2) . . . . ?
C7 N1 C6 C1 17.9(3) . . . . ?
C7 N1 C6 C5 -153.07(19) . . . . ?
C7 N1 C24 C19 -16.3(3) . . . . ?
C7 N1 C24 C23 153.11(18) . . . . ?
C7 C8 C9 C10 -3.0(3) . . . . ?
C8 S1 C1 C2 156.49(19) . . . . ?
C8 S1 C1 C6 -23.2(2) . . . . ?
C8 C7 C12 N2 174.44(18) . . . . ?
C8 C7 C12 C11 6.3(3) . . . . ?
C8 C9 C10 C11 -0.3(3) . . . . ?
C8 C9 C10 C29 -177.93(19) . . . . ?
C9 C10 C11 C12 6.1(3) . . . . ?
C9 C10 C11 C13 -164.2(2) . . . . ?
C9 C10 C29 C30 -11.9(3) . . . . ?
C9 C10 C29 C31 -130.8(2) . . . . ?
C9 C10 C29 C32 106.5(2) . . . . ?
C10 C11 C12 N2 -178.54(17) . . . . ?
C10 C11 C12 C7 -9.5(3) . . . . ?
C10 C11 C13 C14 172.3(2) . . . . ?
C10 C11 C13 C18 2.9(4) . . . . ?
C11 C10 C29 C30 170.59(19) . . . . ?
C11 C10 C29 C31 51.7(3) . . . . ?
C11 C10 C29 C32 -71.0(2) . . . . ?
C11 C13 C14 N2 2.9(2) . . . . ?
C11 C13 C14 C15 -167.40(19) . . . . ?
C11 C13 C18 C17 164.5(2) . . . . ?
C12 N2 C14 C13 -6.0(2) . . . . ?
C12 N2 C14 C15 164.4(2) . . . . ?
C12 N2 C19 C20 -157.7(2) . . . . ?
C12 N2 C19 C24 12.4(3) . . . . ?
C12 C7 C8 S1 179.31(15) . . . . ?
C12 C7 C8 C9 0.2(3) . . . . ?
C12 C11 C13 C14 1.2(2) . . . . ?
C12 C11 C13 C18 -168.1(2) . . . . ?
C13 C11 C12 N2 -5.0(2) . . . . ?
C13 C11 C12 C7 164.04(19) . . . . ?
C13 C14 C15 S2 175.13(16) . . . . ?
C13 C14 C15 C16 -2.0(3) . . . . ?
C14 N2 C12 C7 -162.65(19) . . . . ?
C14 N2 C12 C11 7.0(2) . . . . ?
C14 N2 C19 C20 -15.7(3) . . . . ?
C14 N2 C19 C24 154.50(19) . . . . ?
C14 C13 C18 C17 -4.2(3) . . . . ?
C14 C15 C16 C17 -1.1(3) . . . . ?
C15 S2 C20 C19 27.5(2) . . . . ?
C15 S2 C20 C21 -150.60(18) . . . . ?
C15 C16 C17 C18 1.5(3) . . . . ?
C15 C16 C17 C33 176.47(19) . . . . ?
C16 C17 C18 C13 1.4(3) . . . . ?
C16 C17 C33 C34 -179.0(2) . . . . ?
C16 C17 C33 C35 59.9(3) . . . . ?
C16 C17 C33 C36 -59.2(3) . . . . ?
C18 C13 C14 N2 174.94(17) . . . . ?
C18 C13 C14 C15 4.6(3) . . . . ?
C18 C17 C33 C34 -4.1(3) . . . . ?
C18 C17 C33 C35 -125.2(2) . . . . ?
C18 C17 C33 C36 115.7(2) . . . . ?
C19 N2 C12 C7 -15.4(3) . . . . ?
C19 N2 C12 C11 154.24(18) . . . . ?
C19 N2 C14 C13 -152.30(18) . . . . ?
C19 N2 C14 C15 18.0(3) . . . . ?
C19 C20 C21 C22 -2.0(3) . . . . ?
C20 S2 C15 C14 -25.51(19) . . . . ?
C20 S2 C15 C16 151.49(18) . . . . ?
C20 C19 C24 N1 173.84(19) . . . . ?
C20 C19 C24 C23 5.9(3) . . . . ?
C20 C21 C22 C23 3.3(3) . . . . ?
C20 C21 C22 C37 -170.3(2) . . . . ?
C21 C22 C23 C5 -167.2(2) . . . . ?
C21 C22 C23 C24 -0.1(3) . . . . ?
C21 C22 C37 C38 110.4(2) . . . . ?
C21 C22 C37 C39 -128.2(2) . . . . ?
C21 C22 C37 C40 -7.2(3) . . . . ?
C22 C23 C24 N1 -173.36(18) . . . . ?
C22 C23 C24 C19 -4.5(3) . . . . ?
C23 C5 C6 N1 4.7(2) . . . . ?
C23 C5 C6 C1 -166.3(2) . . . . ?
C23 C22 C37 C38 -62.8(2) . . . . ?
C23 C22 C37 C39 58.5(3) . . . . ?
C23 C22 C37 C40 179.5(2) . . . . ?
C24 N1 C6 C1 165.0(2) . . . . ?
C24 N1 C6 C5 -5.9(2) . . . . ?
C24 N1 C7 C8 -158.3(2) . . . . ?
C24 N1 C7 C12 13.4(3) . . . . ?
C24 C19 C20 S2 179.41(16) . . . . ?
C24 C19 C20 C21 -2.4(3) . . . . ?
C25 C3 C4 C5 -179.8(2) . . . . ?
C29 C10 C11 C12 -176.34(18) . . . . ?
C29 C10 C11 C13 13.4(4) . . . . ?
C33 C17 C18 C13 -173.45(19) . . . . ?
C37 C22 C23 C5 6.2(4) . . . . ?
C37 C22 C23 C24 173.26(19) . . . . ?
C41 C42 C43 C44 -0.9(4) . . . . ?
C42 C41 C46 C45 -1.8(4) . . . . ?
C42 C43 C44 C45 -0.5(4) . . . . ?
C43 C44 C45 C46 0.8(4) . . . . ?
C44 C45 C46 C41 0.4(5) . . . . ?
C46 C41 C42 C43 2.0(4) . . . . ?
C47 C41 C42 C43 -175.5(3) . . . . ?
C47 C41 C46 C45 175.8(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.925
_oxdiff_exptl_absorpt_empirical_full_min 0.577
####################################################################### 
# 
# 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_zg139_c60
_database_code_depnum_ccdc_archive 'CCDC 2024844'
loop_
_audit_author_name
_audit_author_address
'Gang Zhang'
;Nanjing Forestry University
China
;
_audit_update_record             
;
2020-08-23 deposited with the CCDC.	2020-12-14 downloaded from the CCDC.
;
_audit_creation_date             2020-04-26
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.04.02 svn.r1fbe7b6f for OlexSys, GUI svn.r6076)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H42 N2 S2, C30, C7 H8'
_chemical_formula_sum            'C77 H50 N2 S2'
_chemical_formula_weight         1067.31
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.2343(7)
_cell_length_b                   13.6338(5)
_cell_length_c                   16.3052(6)
_cell_angle_alpha                75.744(3)
_cell_angle_beta                 69.165(4)
_cell_angle_gamma                89.458(3)
_cell_volume                     2655.0(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9254
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.4410
_cell_measurement_theta_min      2.9400
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.299
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70062
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1116
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_unetI/netI     0.0605
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19135
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.648
_diffrn_reflns_theta_min         3.003
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -62.00  32.00   1.00    1.00    --  -40.98  57.00   0.00   94
  2  ω    -65.00  31.00   1.00    1.00    --  -40.98  37.00 150.00   96
  3  ω     13.00  81.00   1.00    1.00    --   40.98 -99.00 150.00   68
  4  ω     28.00  69.00   1.00    1.00    --   40.98-125.00  60.00   41
  5  ω     49.00 116.00   1.00    1.50    --  106.95-125.00 120.00   67
  6  ω    108.00 134.00   1.00    1.50    --  106.95 -30.00 -30.00   26
  7  ω     81.00 124.00   1.00    1.50    --  106.95 -30.00-120.00   43
  8  ω     79.00 105.00   1.00    1.50    --  106.95 -94.00 -30.00   26
  9  ω     83.00 118.00   1.00    1.50    --  106.95-125.00 -90.00   35
 10  ω     34.00  70.00   1.00    1.50    --  106.95 -30.00 -30.00   36
 11  ω     33.00 139.00   1.00    1.50    --  106.95 -77.00 -90.00  106
 12  ω     79.00 172.00   1.00    1.50    --  106.95  30.00-120.00   93
 13  ω    102.00 178.00   1.00    1.50    --  106.95 125.00 -90.00   76
 14  ω    146.00 174.00   1.00    1.50    --  106.95  61.00  60.00   28
 15  ω     95.00 153.00   1.00    1.50    --  106.95 125.00-120.00   58
 16  ω     81.00 166.00   1.00    1.50    --  106.95  45.00 -30.00   85
 17  ω     79.00 110.00   1.00    1.50    --  106.95  61.00  60.00   31
 18  ω     38.00 131.00   1.00    1.50    --  106.95 -61.00 150.00   93
 19  ω   -108.00 -14.00   1.00    1.00    --  -40.98 -57.00-150.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0851628000
_diffrn_orient_matrix_UB_12      0.0280984000
_diffrn_orient_matrix_UB_13      0.0366256000
_diffrn_orient_matrix_UB_21      0.0899138000
_diffrn_orient_matrix_UB_22      0.0089501000
_diffrn_orient_matrix_UB_23      -0.0934321000
_diffrn_orient_matrix_UB_31      -0.0170940000
_diffrn_orient_matrix_UB_32      0.1132460000
_diffrn_orient_matrix_UB_33      -0.0298201000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8766
_reflns_number_total             10392
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.844
_refine_diff_density_min         -0.851
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     765
_refine_ls_number_reflns         10392
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0552
_refine_ls_restrained_S_all      1.204
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0784P)²+0.7737P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1440
_refine_ls_wR_factor_ref         0.1529
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C37, C38
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C37 \\sim C38: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004 within 2A
4. Others
 Sof(C40)=Sof(H40D)=Sof(H40E)=Sof(H40F)=1-FVAR(1)
 Sof(C40B)=Sof(H40A)=Sof(H40B)=Sof(H40C)=FVAR(1)
 Sof(C39B)=Sof(H39D)=Sof(H39E)=Sof(H39F)=1-FVAR(2)
 Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=FVAR(2)
5.a Aromatic/amide H refined with riding coordinates:
 C15(H15), C22(H22), C2(H2), C24(H24), C12(H12), C10(H10), C71(H71), C75(H75),
 C72(H72), C74(H74), C73(H73)
5.b Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C31(H31A,H31B,H31C), C35(H35A,H35B,H35C), C36(H36A,H36B,
 H36C), C29(H29A,H29B,H29C), C28(H28A,H28B,H28C), C26(H26A,H26B,H26C), C77(H77A,
 H77B,H77C), C32(H32A,H32B,H32C), C27(H27A,H27B,H27C), C38(H38A,H38B,H38C),
 C39(H39A,H39B,H39C), C40B(H40A,H40B,H40C), C40(H40D,H40E,H40F), C39B(H39D,H39E,
 H39F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S2 S 0.45946(4) 0.65938(4) 0.57499(3) 0.01995(12) Uani 1 1 d . . . . .
S1 S 0.70016(4) 0.55335(4) 0.97138(3) 0.02022(12) Uani 1 1 d . . . . .
N1 N 0.55260(13) 0.53784(12) 0.86308(10) 0.0170(3) Uani 1 1 d . . . . .
N2 N 0.53504(13) 0.69084(12) 0.72690(11) 0.0173(3) Uani 1 1 d . . . . .
C6 C 0.60762(15) 0.63234(15) 0.84537(13) 0.0171(4) Uani 1 1 d . . . . .
C20 C 0.56808(15) 0.76636(14) 0.64658(13) 0.0173(4) Uani 1 1 d . . . . .
C8 C 0.58084(15) 0.44782(14) 0.90633(12) 0.0174(4) Uani 1 1 d . . . . .
C17 C 0.49952(15) 0.59185(14) 0.73309(13) 0.0169(4) Uani 1 1 d . . . . .
C4 C 0.66132(15) 0.80009(14) 0.73406(13) 0.0183(4) Uani 1 1 d . . . . .
C21 C 0.54273(15) 0.76395(14) 0.57179(13) 0.0187(4) Uani 1 1 d . . . . .
C19 C 0.64087(15) 0.83974(14) 0.64886(13) 0.0184(4) Uani 1 1 d . . . . .
C5 C 0.59789(15) 0.70754(15) 0.77492(13) 0.0174(4) Uani 1 1 d . . . . .
C16 C 0.46781(15) 0.56436(15) 0.66964(13) 0.0180(4) Uani 1 1 d . . . . .
C13 C 0.49570(15) 0.41187(14) 0.81408(12) 0.0171(4) Uani 1 1 d . . . . .
C9 C 0.54306(15) 0.36645(15) 0.88308(12) 0.0179(4) Uani 1 1 d . . . . .
C1 C 0.67973(16) 0.65061(15) 0.88419(13) 0.0188(4) Uani 1 1 d . . . . .
C23 C 0.65320(16) 0.92562(15) 0.49552(14) 0.0202(4) Uani 1 1 d . . . . .
C7 C 0.64717(16) 0.44139(15) 0.95647(13) 0.0194(4) Uani 1 1 d . . . . .
C15 C 0.44068(15) 0.46035(15) 0.68331(13) 0.0183(4) Uani 1 1 d . . . . .
H15 H 0.414351 0.441786 0.642975 0.022 Uiso 1 1 calc R U . . .
C18 C 0.51015(15) 0.51612(15) 0.80307(12) 0.0171(4) Uani 1 1 d . . . . .
C22 C 0.58734(16) 0.84491(15) 0.49502(13) 0.0199(4) Uani 1 1 d . . . . .
H22 H 0.573606 0.845880 0.442724 0.024 Uiso 1 1 calc R U . . .
C3 C 0.73132(16) 0.82291(15) 0.77815(14) 0.0209(4) Uani 1 1 d . . . . .
C2 C 0.73725(16) 0.74749(15) 0.85157(14) 0.0213(4) Uani 1 1 d . . . . .
H2 H 0.781927 0.762101 0.880753 0.026 Uiso 1 1 calc R U . . .
C30 C 0.70526(17) 1.01317(15) 0.40969(14) 0.0237(4) Uani 1 1 d . . . . .
C24 C 0.68006(16) 0.92199(15) 0.57144(14) 0.0205(4) Uani 1 1 d . . . . .
H24 H 0.724559 0.974808 0.570759 0.025 Uiso 1 1 calc R U . . .
C11 C 0.62786(17) 0.25889(16) 0.97858(14) 0.0231(4) Uani 1 1 d . . . . .
C14 C 0.45098(15) 0.38293(15) 0.75421(13) 0.0183(4) Uani 1 1 d . . . . .
C12 C 0.67084(17) 0.34483(16) 0.99309(13) 0.0226(4) Uani 1 1 d . . . . .
H12 H 0.715055 0.336668 1.027234 0.027 Uiso 1 1 calc R U . . .
C33 C 0.41611(16) 0.27195(15) 0.76527(14) 0.0205(4) Uani 1 1 d . . . . .
C10 C 0.56674(16) 0.26915(15) 0.92356(13) 0.0209(4) Uani 1 1 d . . . . .
H10 H 0.541237 0.211719 0.913289 0.025 Uiso 1 1 calc R U . . .
C45 C 0.73470(16) 0.42732(17) 0.51953(16) 0.0279(5) Uani 1 1 d . . . . .
C51 C 0.75304(17) 0.60302(18) 0.50152(17) 0.0294(5) Uani 1 1 d . . . . .
C34 C 0.34429(17) 0.22383(16) 0.86515(15) 0.0253(4) Uani 1 1 d . . . . .
H34A H 0.383659 0.228743 0.903555 0.038 Uiso 1 1 calc R U . . .
H34B H 0.324535 0.153661 0.872832 0.038 Uiso 1 1 calc R U . . .
H34C H 0.279894 0.259076 0.881331 0.038 Uiso 1 1 calc R U . . .
C25 C 0.79941(19) 0.92497(16) 0.74440(16) 0.0280(5) Uani 1 1 d . . . . .
C31 C 0.63741(19) 1.03113(16) 0.34905(14) 0.0279(5) Uani 1 1 d . . . . .
H31A H 0.635951 0.972712 0.326387 0.042 Uiso 1 1 calc R U . . .
H31B H 0.669076 1.089674 0.298955 0.042 Uiso 1 1 calc R U . . .
H31C H 0.564724 1.042251 0.383849 0.042 Uiso 1 1 calc R U . . .
C50 C 0.72709(17) 0.55263(19) 0.59612(17) 0.0314(5) Uani 1 1 d . . . . .
C35 C 0.34849(17) 0.26310(16) 0.70744(15) 0.0250(4) Uani 1 1 d . . . . .
H35A H 0.287172 0.302483 0.722338 0.037 Uiso 1 1 calc R U . . .
H35B H 0.323637 0.193212 0.719674 0.037 Uiso 1 1 calc R U . . .
H35C H 0.392432 0.288085 0.644207 0.037 Uiso 1 1 calc R U . . .
C71 C 0.78946(18) 0.43957(19) 0.16452(15) 0.0292(5) Uani 1 1 d . . . . .
H71 H 0.729646 0.477516 0.171158 0.035 Uiso 1 1 calc R U . . .
C76 C 0.89344(18) 0.48916(18) 0.12576(14) 0.0277(5) Uani 1 1 d . . . . .
C46 C 0.78966(18) 0.34558(17) 0.49505(17) 0.0295(5) Uani 1 1 d . . . . .
C56 C 0.82547(18) 0.68991(17) 0.46066(18) 0.0313(5) Uani 1 1 d . . . . .
C58 C 0.87481(19) 0.72920(17) 0.51399(19) 0.0332(5) Uani 1 1 d . . . . .
C62 C 0.9342(2) 0.66693(19) 0.64284(17) 0.0336(5) Uani 1 1 d . . . . .
C53 C 0.83434(19) 0.53726(19) 0.36722(16) 0.0313(5) Uani 1 1 d . . . . .
C44 C 0.71594(16) 0.44380(18) 0.60739(16) 0.0295(5) Uani 1 1 d . . . . .
C52 C 0.75760(17) 0.52549(18) 0.45354(17) 0.0292(5) Uani 1 1 d . . . . .
C36 C 0.51678(17) 0.21300(16) 0.73524(15) 0.0256(4) Uani 1 1 d . . . . .
H36A H 0.556966 0.240440 0.671520 0.038 Uiso 1 1 calc R U . . .
H36B H 0.494306 0.142653 0.746544 0.038 Uiso 1 1 calc R U . . .
H36C H 0.561856 0.219140 0.768946 0.038 Uiso 1 1 calc R U . . .
C61 C 1.04081(19) 0.70305(18) 0.58774(18) 0.0326(5) Uani 1 1 d . . . . .
C60 C 1.06736(19) 0.75330(16) 0.49286(18) 0.0323(5) Uani 1 1 d . . . . .
C37 C 0.6538(2) 0.15207(17) 1.02125(17) 0.0337(5) Uani 1 1 d . U . . .
C75 C 0.98180(18) 0.4306(2) 0.11563(15) 0.0311(5) Uani 1 1 d . . . . .
H75 H 1.051885 0.462311 0.089680 0.037 Uiso 1 1 calc R U . . .
C54 C 0.9101(2) 0.62772(19) 0.32509(16) 0.0335(5) Uani 1 1 d . . . . .
C41 C 0.82807(18) 0.27662(17) 0.55834(17) 0.0304(5) Uani 1 1 d . . . . .
C42 C 0.81050(18) 0.29226(17) 0.64309(17) 0.0323(5) Uani 1 1 d . . . . .
C55 C 0.9056(2) 0.70203(18) 0.37056(17) 0.0330(5) Uani 1 1 d . . . . .
C43 C 0.75274(18) 0.37798(19) 0.66838(16) 0.0328(5) Uani 1 1 d . . . . .
C57 C 0.84942(19) 0.68030(18) 0.60493(17) 0.0320(5) Uani 1 1 d . . . . .
C63 C 1.0053(2) 0.74973(17) 0.36777(18) 0.0353(5) Uani 1 1 d . . . . .
C59 C 0.98655(19) 0.76624(16) 0.45635(18) 0.0323(5) Uani 1 1 d . . . . .
C29 C 0.7178(2) 1.11260(17) 0.43447(16) 0.0321(5) Uani 1 1 d . . . . .
H29A H 0.649367 1.125077 0.475672 0.048 Uiso 1 1 calc R U . . .
H29B H 0.741364 1.167656 0.380359 0.048 Uiso 1 1 calc R U . . .
H29C H 0.770644 1.107340 0.462901 0.048 Uiso 1 1 calc R U . . .
C49 C 0.77431(18) 0.5904(2) 0.64696(17) 0.0335(5) Uani 1 1 d . . . . .
C48 C 0.81236(19) 0.5207(2) 0.71121(15) 0.0342(5) Uani 1 1 d . . . . .
C28 C 0.88811(18) 0.93263(17) 0.65079(17) 0.0326(5) Uani 1 1 d . . . . .
H28A H 0.943250 0.888722 0.657839 0.049 Uiso 1 1 calc R U . . .
H28B H 0.919748 1.001436 0.624056 0.049 Uiso 1 1 calc R U . . .
H28C H 0.856661 0.912502 0.612062 0.049 Uiso 1 1 calc R U . . .
C68 C 0.89291(19) 0.4522(2) 0.34178(16) 0.0326(5) Uani 1 1 d . . . . .
C69 C 0.87088(19) 0.35831(19) 0.40417(17) 0.0324(5) Uani 1 1 d . . . . .
C26 C 0.7236(2) 1.01116(17) 0.74028(17) 0.0318(5) Uani 1 1 d . . . . .
H26A H 0.685763 1.004683 0.701163 0.048 Uiso 1 1 calc R U . . .
H26B H 0.765814 1.075585 0.716900 0.048 Uiso 1 1 calc R U . . .
H26C H 0.672123 1.006856 0.800208 0.048 Uiso 1 1 calc R U . . .
C64 C 1.1045(2) 0.72116(18) 0.31914(17) 0.0355(6) Uani 1 1 d . . . . .
C67 C 1.0038(2) 0.4896(2) 0.28458(15) 0.0343(5) Uani 1 1 d . . . . .
C77 C 0.9085(2) 0.6025(2) 0.09819(17) 0.0360(5) Uani 1 1 d . . . . .
H77A H 0.875333 0.628175 0.054426 0.054 Uiso 1 1 calc R U . . .
H77B H 0.984618 0.624144 0.071809 0.054 Uiso 1 1 calc R U . . .
H77C H 0.875268 0.628020 0.150623 0.054 Uiso 1 1 calc R U . . .
C32 C 0.8181(2) 0.9837(2) 0.35683(18) 0.0406(6) Uani 1 1 d . . . . .
H32A H 0.861396 0.974429 0.394060 0.061 Uiso 1 1 calc R U . . .
H32B H 0.852957 1.036800 0.302461 0.061 Uiso 1 1 calc R U . . .
H32C H 0.810125 0.921674 0.341045 0.061 Uiso 1 1 calc R U . . .
C70 C 1.0887(2) 0.4313(2) 0.29165(16) 0.0346(5) Uani 1 1 d . . . . .
C47 C 0.80186(19) 0.4169(2) 0.72178(15) 0.0356(6) Uani 1 1 d . . . . .
C72 C 0.7739(2) 0.33506(19) 0.19320(16) 0.0344(5) Uani 1 1 d . . . . .
H72 H 0.703858 0.303144 0.219984 0.041 Uiso 1 1 calc R U . . .
C74 C 0.9663(2) 0.3258(2) 0.14374(17) 0.0385(6) Uani 1 1 d . . . . .
H74 H 1.025980 0.287629 0.136782 0.046 Uiso 1 1 calc R U . . .
C65 C 1.1097(2) 0.6437(2) 0.27040(15) 0.0364(6) Uani 1 1 d . . . . .
C27 C 0.8566(2) 0.93827(18) 0.8086(2) 0.0400(6) Uani 1 1 d . . . . .
H27A H 0.803562 0.932008 0.868311 0.060 Uiso 1 1 calc R U . . .
H27B H 0.895716 1.004195 0.786344 0.060 Uiso 1 1 calc R U . . .
H27C H 0.906345 0.886928 0.811332 0.060 Uiso 1 1 calc R U . . .
C73 C 0.8626(2) 0.2772(2) 0.18219(17) 0.0384(6) Uani 1 1 d . . . . .
H73 H 0.852311 0.206688 0.200461 0.046 Uiso 1 1 calc R U . . .
C66 C 1.0148(2) 0.5978(2) 0.27368(15) 0.0359(6) Uani 1 1 d . . . . .
C38 C 0.6640(6) 0.1431(3) 1.1075(3) 0.1055(12) Uani 1 1 d . U . . .
H38A H 0.731481 0.177871 1.098297 0.158 Uiso 1 1 calc R U . . .
H38B H 0.662559 0.072645 1.137133 0.158 Uiso 1 1 calc R U . . .
H38C H 0.604923 0.172787 1.144724 0.158 Uiso 1 1 calc R U . . .
C39 C 0.5971(5) 0.0676(4) 1.0046(4) 0.0442(17) Uani 0.510(8) 1 d . . P A 1
H39A H 0.520579 0.074897 1.024396 0.066 Uiso 0.510(8) 1 calc R U P A 1
H39B H 0.609917 0.003303 1.037972 0.066 Uiso 0.510(8) 1 calc R U P A 1
H39C H 0.624832 0.071011 0.940908 0.066 Uiso 0.510(8) 1 calc R U P A 1
C40B C 0.7818(5) 0.1471(5) 0.9684(6) 0.064(2) Uani 0.526(9) 1 d . . P A 1
H40A H 0.797511 0.163891 0.904149 0.096 Uiso 0.526(9) 1 calc R U P A 1
H40B H 0.801520 0.079799 0.987795 0.096 Uiso 0.526(9) 1 calc R U P A 1
H40C H 0.822567 0.194745 0.981883 0.096 Uiso 0.526(9) 1 calc R U P A 1
C40 C 0.7152(5) 0.1012(5) 0.9528(4) 0.043(2) Uani 0.474(9) 1 d . . P A 2
H40D H 0.673007 0.092071 0.917533 0.064 Uiso 0.474(9) 1 calc R U P A 2
H40E H 0.731450 0.036096 0.981999 0.064 Uiso 0.474(9) 1 calc R U P A 2
H40F H 0.781557 0.141705 0.913615 0.064 Uiso 0.474(9) 1 calc R U P A 2
C39B C 0.5379(5) 0.0872(4) 1.0805(4) 0.051(2) Uani 0.490(8) 1 d . . P A 2
H39D H 0.500630 0.114049 1.131411 0.076 Uiso 0.490(8) 1 calc R U P A 2
H39E H 0.549458 0.017408 1.102032 0.076 Uiso 0.490(8) 1 calc R U P A 2
H39F H 0.495025 0.091523 1.043295 0.076 Uiso 0.490(8) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S2 C21 1.789(2) . ?
S2 C16 1.791(2) . ?
S1 C1 1.786(2) . ?
S1 C7 1.790(2) . ?
N1 C6 1.399(2) . ?
N1 C8 1.377(2) . ?
N1 C18 1.378(2) . ?
N2 C20 1.380(2) . ?
N2 C17 1.401(2) . ?
N2 C5 1.383(2) . ?
C6 C5 1.382(3) . ?
C6 C1 1.373(3) . ?
C20 C21 1.383(3) . ?
C20 C19 1.411(3) . ?
C8 C9 1.406(3) . ?
C8 C7 1.386(3) . ?
C17 C16 1.375(3) . ?
C17 C18 1.385(3) . ?
C4 C19 1.480(3) . ?
C4 C5 1.396(3) . ?
C4 C3 1.436(3) . ?
C21 C22 1.393(3) . ?
C19 C24 1.403(3) . ?
C16 C15 1.409(3) . ?
C13 C9 1.481(3) . ?
C13 C18 1.394(3) . ?
C13 C14 1.437(3) . ?
C9 C10 1.415(3) . ?
C1 C2 1.411(3) . ?
C23 C22 1.414(3) . ?
C23 C30 1.538(3) . ?
C23 C24 1.394(3) . ?
C7 C12 1.388(3) . ?
C15 H15 0.9300 . ?
C15 C14 1.406(3) . ?
C22 H22 0.9300 . ?
C3 C2 1.398(3) . ?
C3 C25 1.531(3) . ?
C2 H2 0.9300 . ?
C30 C31 1.534(3) . ?
C30 C29 1.533(3) . ?
C30 C32 1.542(3) . ?
C24 H24 0.9300 . ?
C11 C12 1.413(3) . ?
C11 C10 1.390(3) . ?
C11 C37 1.544(3) . ?
C14 C33 1.535(3) . ?
C12 H12 0.9300 . ?
C33 C34 1.540(3) . ?
C33 C35 1.537(3) . ?
C33 C36 1.540(3) . ?
C10 H10 0.9300 . ?
C45 C46 1.388(3) . ?
C45 C44 1.438(3) . ?
C45 C52 1.452(3) . ?
C51 C50 1.440(3) . ?
C51 C56 1.395(3) . ?
C51 C52 1.451(3) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C25 C28 1.539(3) . ?
C25 C26 1.542(3) . ?
C25 C27 1.537(3) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C50 C44 1.452(3) . ?
C50 C49 1.389(3) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C71 H71 0.9300 . ?
C71 C76 1.392(3) . ?
C71 C72 1.378(4) . ?
C76 C75 1.394(3) . ?
C76 C77 1.493(3) . ?
C46 C41 1.447(3) . ?
C46 C69 1.458(3) . ?
C56 C58 1.452(3) . ?
C56 C55 1.444(4) . ?
C58 C57 1.385(4) . ?
C58 C59 1.455(3) . ?
C62 C61 1.391(4) . ?
C62 C57 1.452(3) . ?
C62 C70 1.448(4) 2_766 ?
C53 C52 1.383(3) . ?
C53 C54 1.454(3) . ?
C53 C68 1.452(3) . ?
C44 C43 1.389(3) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C61 C60 1.443(4) . ?
C61 C69 1.456(3) 2_766 ?
C60 C41 1.454(3) 2_766 ?
C60 C59 1.388(3) . ?
C37 C38 1.436(4) . ?
C37 C39 1.509(6) . ?
C37 C40B 1.614(7) . ?
C37 C40 1.454(6) . ?
C37 C39B 1.618(7) . ?
C75 H75 0.9300 . ?
C75 C74 1.381(4) . ?
C54 C55 1.385(4) . ?
C54 C66 1.457(4) . ?
C41 C42 1.387(4) . ?
C42 C43 1.455(4) . ?
C42 C64 1.453(3) 2_766 ?
C55 C63 1.458(3) . ?
C43 C47 1.449(4) . ?
C57 C49 1.444(3) . ?
C63 C59 1.450(4) . ?
C63 C64 1.381(4) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C49 C48 1.460(4) . ?
C48 C70 1.450(3) 2_766 ?
C48 C47 1.385(4) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C68 C69 1.383(4) . ?
C68 C67 1.446(3) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C64 C65 1.458(4) . ?
C67 C70 1.393(4) . ?
C67 C66 1.443(4) . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C47 C65 1.451(4) 2_766 ?
C72 H72 0.9300 . ?
C72 C73 1.391(4) . ?
C74 H74 0.9300 . ?
C74 C73 1.384(4) . ?
C65 C66 1.386(4) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C73 H73 0.9300 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40B H40A 0.9600 . ?
C40B H40B 0.9600 . ?
C40B H40C 0.9600 . ?
C40 H40D 0.9600 . ?
C40 H40E 0.9600 . ?
C40 H40F 0.9600 . ?
C39B H39D 0.9600 . ?
C39B H39E 0.9600 . ?
C39B H39F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C21 S2 C16 101.82(9) . . ?
C1 S1 C7 101.92(9) . . ?
C8 N1 C6 123.43(16) . . ?
C8 N1 C18 107.09(16) . . ?
C18 N1 C6 121.32(16) . . ?
C20 N2 C17 122.61(16) . . ?
C20 N2 C5 107.04(16) . . ?
C5 N2 C17 120.60(16) . . ?
C5 C6 N1 115.83(17) . . ?
C1 C6 N1 124.76(18) . . ?
C1 C6 C5 118.83(18) . . ?
N2 C20 C21 124.53(18) . . ?
N2 C20 C19 109.81(17) . . ?
C21 C20 C19 125.30(18) . . ?
N1 C8 C9 109.79(17) . . ?
N1 C8 C7 124.04(18) . . ?
C7 C8 C9 125.78(18) . . ?
C16 C17 N2 124.75(17) . . ?
C16 C17 C18 118.65(18) . . ?
C18 C17 N2 116.13(17) . . ?
C5 C4 C19 104.30(16) . . ?
C5 C4 C3 115.80(18) . . ?
C3 C4 C19 139.47(18) . . ?
C20 C21 S2 120.54(15) . . ?
C20 C21 C22 116.55(18) . . ?
C22 C21 S2 122.90(16) . . ?
C20 C19 C4 106.29(16) . . ?
C24 C19 C20 115.86(18) . . ?
C24 C19 C4 137.58(18) . . ?
N2 C5 C4 111.84(17) . . ?
C6 C5 N2 121.83(18) . . ?
C6 C5 C4 125.48(18) . . ?
C17 C16 S2 120.14(15) . . ?
C17 C16 C15 117.61(18) . . ?
C15 C16 S2 122.24(15) . . ?
C18 C13 C9 103.94(17) . . ?
C18 C13 C14 115.43(17) . . ?
C14 C13 C9 140.37(18) . . ?
C8 C9 C13 106.47(16) . . ?
C8 C9 C10 115.35(18) . . ?
C10 C9 C13 137.92(19) . . ?
C6 C1 S1 120.37(15) . . ?
C6 C1 C2 117.56(18) . . ?
C2 C1 S1 122.07(15) . . ?
C22 C23 C30 120.73(18) . . ?
C24 C23 C22 120.11(18) . . ?
C24 C23 C30 118.88(18) . . ?
C8 C7 S1 120.91(15) . . ?
C8 C7 C12 116.80(19) . . ?
C12 C7 S1 122.28(16) . . ?
C16 C15 H15 118.0 . . ?
C14 C15 C16 124.03(18) . . ?
C14 C15 H15 118.0 . . ?
N1 C18 C17 121.46(18) . . ?
N1 C18 C13 112.04(17) . . ?
C17 C18 C13 125.88(18) . . ?
C21 C22 C23 120.89(19) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C4 C3 C25 121.25(18) . . ?
C2 C3 C4 117.55(18) . . ?
C2 C3 C25 121.18(18) . . ?
C1 C2 H2 117.9 . . ?
C3 C2 C1 124.17(18) . . ?
C3 C2 H2 117.9 . . ?
C23 C30 C32 107.19(17) . . ?
C31 C30 C23 111.87(17) . . ?
C31 C30 C32 109.4(2) . . ?
C29 C30 C23 111.02(18) . . ?
C29 C30 C31 107.86(18) . . ?
C29 C30 C32 109.5(2) . . ?
C19 C24 H24 119.6 . . ?
C23 C24 C19 120.89(18) . . ?
C23 C24 H24 119.6 . . ?
C12 C11 C37 119.22(19) . . ?
C10 C11 C12 121.18(19) . . ?
C10 C11 C37 119.55(19) . . ?
C13 C14 C33 122.14(17) . . ?
C15 C14 C13 117.61(17) . . ?
C15 C14 C33 120.24(17) . . ?
C7 C12 C11 120.11(19) . . ?
C7 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C14 C33 C34 109.21(16) . . ?
C14 C33 C35 111.96(16) . . ?
C14 C33 C36 110.05(16) . . ?
C34 C33 C36 110.84(17) . . ?
C35 C33 C34 107.08(16) . . ?
C35 C33 C36 107.67(17) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.40(19) . . ?
C11 C10 H10 119.8 . . ?
C46 C45 C44 120.3(2) . . ?
C46 C45 C52 119.5(2) . . ?
C44 C45 C52 108.3(2) . . ?
C50 C51 C52 107.8(2) . . ?
C56 C51 C50 120.2(2) . . ?
C56 C51 C52 120.2(2) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C3 C25 C28 109.93(18) . . ?
C3 C25 C26 108.71(18) . . ?
C3 C25 C27 112.26(18) . . ?
C28 C25 C26 111.43(19) . . ?
C27 C25 C28 107.3(2) . . ?
C27 C25 C26 107.22(19) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C51 C50 C44 108.4(2) . . ?
C49 C50 C51 120.0(2) . . ?
C49 C50 C44 119.6(2) . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C76 C71 H71 119.5 . . ?
C72 C71 H71 119.5 . . ?
C72 C71 C76 121.0(2) . . ?
C71 C76 C75 118.4(2) . . ?
C71 C76 C77 120.2(2) . . ?
C75 C76 C77 121.4(2) . . ?
C45 C46 C41 119.8(2) . . ?
C45 C46 C69 120.4(2) . . ?
C41 C46 C69 107.7(2) . . ?
C51 C56 C58 119.6(2) . . ?
C51 C56 C55 119.7(2) . . ?
C55 C56 C58 108.4(2) . . ?
C56 C58 C59 108.0(2) . . ?
C57 C58 C56 119.8(2) . . ?
C57 C58 C59 120.0(2) . . ?
C61 C62 C57 119.9(2) . . ?
C61 C62 C70 120.0(2) . 2_766 ?
C70 C62 C57 108.2(2) 2_766 . ?
C52 C53 C54 119.5(2) . . ?
C52 C53 C68 120.6(2) . . ?
C68 C53 C54 107.6(2) . . ?
C45 C44 C50 107.7(2) . . ?
C43 C44 C45 120.2(2) . . ?
C43 C44 C50 120.1(2) . . ?
C51 C52 C45 107.7(2) . . ?
C53 C52 C45 120.0(2) . . ?
C53 C52 C51 120.1(2) . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C62 C61 C60 120.1(2) . . ?
C62 C61 C69 119.8(2) . 2_766 ?
C60 C61 C69 107.9(2) . 2_766 ?
C61 C60 C41 108.2(2) . 2_766 ?
C59 C60 C61 120.1(2) . . ?
C59 C60 C41 119.7(2) . 2_766 ?
C11 C37 C40B 105.6(3) . . ?
C11 C37 C39B 106.1(3) . . ?
C38 C37 C11 113.4(2) . . ?
C38 C37 C39 121.2(3) . . ?
C38 C37 C40B 94.1(4) . . ?
C38 C37 C40 126.1(4) . . ?
C38 C37 C39B 85.0(4) . . ?
C39 C37 C11 113.2(2) . . ?
C39 C37 C40B 105.8(4) . . ?
C40 C37 C11 112.1(3) . . ?
C40 C37 C39B 108.3(4) . . ?
C76 C75 H75 119.7 . . ?
C74 C75 C76 120.7(2) . . ?
C74 C75 H75 119.7 . . ?
C55 C54 C53 120.5(2) . . ?
C55 C54 C66 119.8(2) . . ?
C66 C54 C53 107.9(2) . . ?
C46 C41 C60 108.2(2) . 2_766 ?
C42 C41 C46 120.2(2) . . ?
C42 C41 C60 119.5(2) . 2_766 ?
C41 C42 C43 119.8(2) . . ?
C41 C42 C64 120.6(2) . 2_766 ?
C64 C42 C43 107.9(2) 2_766 . ?
C56 C55 C63 107.7(2) . . ?
C54 C55 C56 120.0(2) . . ?
C54 C55 C63 120.2(2) . . ?
C44 C43 C42 119.8(2) . . ?
C44 C43 C47 120.5(2) . . ?
C47 C43 C42 107.9(2) . . ?
C58 C57 C62 120.0(2) . . ?
C58 C57 C49 120.4(2) . . ?
C49 C57 C62 107.8(2) . . ?
C59 C63 C55 108.3(2) . . ?
C64 C63 C55 119.9(2) . . ?
C64 C63 C59 119.8(2) . . ?
C60 C59 C58 119.9(2) . . ?
C60 C59 C63 120.6(2) . . ?
C63 C59 C58 107.6(2) . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C50 C49 C57 119.9(2) . . ?
C50 C49 C48 119.9(2) . . ?
C57 C49 C48 108.3(2) . . ?
C70 C48 C49 107.5(2) 2_766 . ?
C47 C48 C49 120.4(2) . . ?
C47 C48 C70 120.1(2) . 2_766 ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C69 C68 C53 119.7(2) . . ?
C69 C68 C67 120.0(2) . . ?
C67 C68 C53 108.4(2) . . ?
C61 C69 C46 108.0(2) 2_766 . ?
C68 C69 C46 119.8(2) . . ?
C68 C69 C61 120.1(2) . 2_766 ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C42 C64 C65 108.1(2) 2_766 . ?
C63 C64 C42 119.9(2) . 2_766 ?
C63 C64 C65 120.1(2) . . ?
C70 C67 C68 120.3(2) . . ?
C70 C67 C66 119.9(2) . . ?
C66 C67 C68 108.2(2) . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C62 C70 C48 108.1(2) 2_766 2_766 ?
C67 C70 C62 119.8(2) . 2_766 ?
C67 C70 C48 119.8(2) . 2_766 ?
C43 C47 C65 108.5(2) . 2_766 ?
C48 C47 C43 119.4(2) . . ?
C48 C47 C65 119.8(2) . 2_766 ?
C71 C72 H72 119.9 . . ?
C71 C72 C73 120.2(2) . . ?
C73 C72 H72 119.9 . . ?
C75 C74 H74 119.8 . . ?
C75 C74 C73 120.5(2) . . ?
C73 C74 H74 119.8 . . ?
C47 C65 C64 107.6(2) 2_766 . ?
C66 C65 C64 120.0(2) . . ?
C66 C65 C47 120.1(2) . 2_766 ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C72 C73 H73 120.3 . . ?
C74 C73 C72 119.3(2) . . ?
C74 C73 H73 120.3 . . ?
C67 C66 C54 108.0(2) . . ?
C65 C66 C54 120.0(3) . . ?
C65 C66 C67 120.2(2) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40B H40A 109.5 . . ?
C37 C40B H40B 109.5 . . ?
C37 C40B H40C 109.5 . . ?
H40A C40B H40B 109.5 . . ?
H40A C40B H40C 109.5 . . ?
H40B C40B H40C 109.5 . . ?
C37 C40 H40D 109.5 . . ?
C37 C40 H40E 109.5 . . ?
C37 C40 H40F 109.5 . . ?
H40D C40 H40E 109.5 . . ?
H40D C40 H40F 109.5 . . ?
H40E C40 H40F 109.5 . . ?
C37 C39B H39D 109.5 . . ?
C37 C39B H39E 109.5 . . ?
C37 C39B H39F 109.5 . . ?
H39D C39B H39E 109.5 . . ?
H39D C39B H39F 109.5 . . ?
H39E C39B H39F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S2 C21 C22 C23 -179.63(14) . . . . ?
S2 C16 C15 C14 176.86(14) . . . . ?
S1 C1 C2 C3 174.06(16) . . . . ?
S1 C7 C12 C11 -179.35(15) . . . . ?
N1 C6 C5 N2 1.8(3) . . . . ?
N1 C6 C5 C4 -166.84(17) . . . . ?
N1 C6 C1 S1 -5.8(3) . . . . ?
N1 C6 C1 C2 173.17(17) . . . . ?
N1 C8 C9 C13 4.9(2) . . . . ?
N1 C8 C9 C10 -179.82(16) . . . . ?
N1 C8 C7 S1 1.5(3) . . . . ?
N1 C8 C7 C12 -177.79(18) . . . . ?
N2 C20 C21 S2 1.3(3) . . . . ?
N2 C20 C21 C22 -177.16(18) . . . . ?
N2 C20 C19 C4 5.7(2) . . . . ?
N2 C20 C19 C24 -179.24(16) . . . . ?
N2 C17 C16 S2 -5.1(3) . . . . ?
N2 C17 C16 C15 176.13(17) . . . . ?
N2 C17 C18 N1 0.4(3) . . . . ?
N2 C17 C18 C13 -169.79(17) . . . . ?
C6 N1 C8 C9 -156.67(16) . . . . ?
C6 N1 C8 C7 16.6(3) . . . . ?
C6 N1 C18 C17 -13.8(3) . . . . ?
C6 N1 C18 C13 157.71(16) . . . . ?
C6 C1 C2 C3 -4.9(3) . . . . ?
C20 N2 C17 C16 -16.9(3) . . . . ?
C20 N2 C17 C18 155.09(17) . . . . ?
C20 N2 C5 C6 -161.80(17) . . . . ?
C20 N2 C5 C4 8.2(2) . . . . ?
C20 C21 C22 C23 -1.2(3) . . . . ?
C20 C19 C24 C23 -4.1(3) . . . . ?
C8 N1 C6 C5 156.86(17) . . . . ?
C8 N1 C6 C1 -14.3(3) . . . . ?
C8 N1 C18 C17 -163.27(17) . . . . ?
C8 N1 C18 C13 8.2(2) . . . . ?
C8 C9 C10 C11 -2.9(3) . . . . ?
C8 C7 C12 C11 0.0(3) . . . . ?
C17 N2 C20 C21 19.0(3) . . . . ?
C17 N2 C20 C19 -154.42(17) . . . . ?
C17 N2 C5 C6 -15.1(3) . . . . ?
C17 N2 C5 C4 154.98(17) . . . . ?
C17 C16 C15 C14 -4.4(3) . . . . ?
C4 C19 C24 C23 168.9(2) . . . . ?
C4 C3 C2 C1 0.6(3) . . . . ?
C4 C3 C25 C28 -68.0(2) . . . . ?
C4 C3 C25 C26 54.2(3) . . . . ?
C4 C3 C25 C27 172.6(2) . . . . ?
C21 S2 C16 C17 19.59(17) . . . . ?
C21 S2 C16 C15 -161.70(16) . . . . ?
C21 C20 C19 C4 -167.66(18) . . . . ?
C21 C20 C19 C24 7.4(3) . . . . ?
C19 C20 C21 S2 173.71(15) . . . . ?
C19 C20 C21 C22 -4.8(3) . . . . ?
C19 C4 C5 N2 -4.6(2) . . . . ?
C19 C4 C5 C6 164.99(18) . . . . ?
C19 C4 C3 C2 -165.1(2) . . . . ?
C19 C4 C3 C25 13.2(4) . . . . ?
C5 N2 C20 C21 164.91(18) . . . . ?
C5 N2 C20 C19 -8.5(2) . . . . ?
C5 N2 C17 C16 -158.44(18) . . . . ?
C5 N2 C17 C18 13.6(3) . . . . ?
C5 C6 C1 S1 -176.73(14) . . . . ?
C5 C6 C1 C2 2.3(3) . . . . ?
C5 C4 C19 C20 -0.7(2) . . . . ?
C5 C4 C19 C24 -174.1(2) . . . . ?
C5 C4 C3 C2 5.9(3) . . . . ?
C5 C4 C3 C25 -175.73(18) . . . . ?
C16 S2 C21 C20 -17.93(18) . . . . ?
C16 S2 C21 C22 160.45(17) . . . . ?
C16 C17 C18 N1 172.98(17) . . . . ?
C16 C17 C18 C13 2.7(3) . . . . ?
C16 C15 C14 C13 -2.4(3) . . . . ?
C16 C15 C14 C33 178.17(17) . . . . ?
C13 C9 C10 C11 170.3(2) . . . . ?
C13 C14 C33 C34 48.9(2) . . . . ?
C13 C14 C33 C35 167.35(17) . . . . ?
C13 C14 C33 C36 -72.9(2) . . . . ?
C9 C8 C7 S1 173.69(15) . . . . ?
C9 C8 C7 C12 -5.6(3) . . . . ?
C9 C13 C18 N1 -5.0(2) . . . . ?
C9 C13 C18 C17 165.98(18) . . . . ?
C9 C13 C14 C15 -164.2(2) . . . . ?
C9 C13 C14 C33 15.2(3) . . . . ?
C1 S1 C7 C8 -16.51(18) . . . . ?
C1 S1 C7 C12 162.77(17) . . . . ?
C1 C6 C5 N2 173.51(17) . . . . ?
C1 C6 C5 C4 4.9(3) . . . . ?
C7 S1 C1 C6 18.40(18) . . . . ?
C7 S1 C1 C2 -160.54(16) . . . . ?
C7 C8 C9 C13 -168.20(18) . . . . ?
C7 C8 C9 C10 7.1(3) . . . . ?
C15 C14 C33 C34 -131.63(18) . . . . ?
C15 C14 C33 C35 -13.2(3) . . . . ?
C15 C14 C33 C36 106.5(2) . . . . ?
C18 N1 C6 C5 12.4(2) . . . . ?
C18 N1 C6 C1 -158.78(18) . . . . ?
C18 N1 C8 C9 -8.0(2) . . . . ?
C18 N1 C8 C7 165.28(17) . . . . ?
C18 C17 C16 S2 -176.94(14) . . . . ?
C18 C17 C16 C15 4.3(3) . . . . ?
C18 C13 C9 C8 0.0(2) . . . . ?
C18 C13 C9 C10 -173.6(2) . . . . ?
C18 C13 C14 C15 8.7(2) . . . . ?
C18 C13 C14 C33 -171.88(17) . . . . ?
C22 C23 C30 C31 28.6(3) . . . . ?
C22 C23 C30 C29 149.19(19) . . . . ?
C22 C23 C30 C32 -91.2(2) . . . . ?
C22 C23 C24 C19 -1.2(3) . . . . ?
C3 C4 C19 C20 171.0(2) . . . . ?
C3 C4 C19 C24 -2.4(4) . . . . ?
C3 C4 C5 N2 -178.62(16) . . . . ?
C3 C4 C5 C6 -9.0(3) . . . . ?
C2 C3 C25 C28 110.3(2) . . . . ?
C2 C3 C25 C26 -127.5(2) . . . . ?
C2 C3 C25 C27 -9.1(3) . . . . ?
C30 C23 C22 C21 178.05(18) . . . . ?
C30 C23 C24 C19 -175.30(18) . . . . ?
C24 C23 C22 C21 4.1(3) . . . . ?
C24 C23 C30 C31 -157.31(19) . . . . ?
C24 C23 C30 C29 -36.8(3) . . . . ?
C24 C23 C30 C32 82.8(2) . . . . ?
C14 C13 C9 C8 173.4(2) . . . . ?
C14 C13 C9 C10 -0.2(4) . . . . ?
C14 C13 C18 N1 179.63(15) . . . . ?
C14 C13 C18 C17 -9.4(3) . . . . ?
C12 C11 C10 C9 -2.1(3) . . . . ?
C12 C11 C37 C38 33.5(4) . . . . ?
C12 C11 C37 C39 176.6(3) . . . . ?
C12 C11 C37 C40B -68.2(4) . . . . ?
C12 C11 C37 C40 -116.9(4) . . . . ?
C12 C11 C37 C39B 125.0(3) . . . . ?
C10 C11 C12 C7 3.7(3) . . . . ?
C10 C11 C37 C38 -149.2(4) . . . . ?
C10 C11 C37 C39 -6.2(4) . . . . ?
C10 C11 C37 C40B 109.1(4) . . . . ?
C10 C11 C37 C40 60.3(4) . . . . ?
C10 C11 C37 C39B -57.8(4) . . . . ?
C45 C46 C41 C60 -142.5(2) . . . 2_766 ?
C45 C46 C41 C42 -0.3(3) . . . . ?
C45 C46 C69 C61 142.2(2) . . . 2_766 ?
C45 C46 C69 C68 -0.4(3) . . . . ?
C45 C44 C43 C42 0.1(3) . . . . ?
C45 C44 C43 C47 138.5(2) . . . . ?
C51 C50 C44 C45 -0.2(2) . . . . ?
C51 C50 C44 C43 142.5(2) . . . . ?
C51 C50 C49 C57 0.0(3) . . . . ?
C51 C50 C49 C48 -138.5(2) . . . . ?
C51 C56 C58 C57 -0.1(3) . . . . ?
C51 C56 C58 C59 142.2(2) . . . . ?
C51 C56 C55 C54 0.2(3) . . . . ?
C51 C56 C55 C63 -142.4(2) . . . . ?
C25 C3 C2 C1 -177.74(19) . . . . ?
C50 C51 C56 C58 0.1(3) . . . . ?
C50 C51 C56 C55 138.0(2) . . . . ?
C50 C51 C52 C45 -0.2(2) . . . . ?
C50 C51 C52 C53 -142.6(2) . . . . ?
C50 C44 C43 C42 -138.1(2) . . . . ?
C50 C44 C43 C47 0.4(3) . . . . ?
C50 C49 C48 C70 142.9(2) . . . 2_766 ?
C50 C49 C48 C47 0.1(3) . . . . ?
C71 C76 C75 C74 -0.2(3) . . . . ?
C71 C72 C73 C74 1.2(4) . . . . ?
C76 C71 C72 C73 -1.2(4) . . . . ?
C76 C75 C74 C73 0.2(4) . . . . ?
C46 C45 C44 C50 142.7(2) . . . . ?
C46 C45 C44 C43 0.0(3) . . . . ?
C46 C45 C52 C51 -142.9(2) . . . . ?
C46 C45 C52 C53 -0.5(3) . . . . ?
C46 C41 C42 C43 0.4(3) . . . . ?
C46 C41 C42 C64 -138.2(2) . . . 2_766 ?
C56 C51 C50 C44 -142.7(2) . . . . ?
C56 C51 C50 C49 -0.1(3) . . . . ?
C56 C51 C52 C45 142.7(2) . . . . ?
C56 C51 C52 C53 0.4(3) . . . . ?
C56 C58 C57 C62 138.5(2) . . . . ?
C56 C58 C57 C49 0.1(3) . . . . ?
C56 C58 C59 C60 -142.9(2) . . . . ?
C56 C58 C59 C63 0.1(2) . . . . ?
C56 C55 C63 C59 0.4(3) . . . . ?
C56 C55 C63 C64 142.9(2) . . . . ?
C58 C56 C55 C54 142.2(2) . . . . ?
C58 C56 C55 C63 -0.3(2) . . . . ?
C58 C57 C49 C50 0.0(3) . . . . ?
C58 C57 C49 C48 142.7(2) . . . . ?
C62 C61 C60 C41 -142.3(2) . . . 2_766 ?
C62 C61 C60 C59 0.3(3) . . . . ?
C62 C57 C49 C50 -142.8(2) . . . . ?
C62 C57 C49 C48 -0.1(2) . . . . ?
C53 C54 C55 C56 0.2(3) . . . . ?
C53 C54 C55 C63 138.0(2) . . . . ?
C53 C54 C66 C67 -0.4(3) . . . . ?
C53 C54 C66 C65 -143.2(2) . . . . ?
C53 C68 C69 C46 -0.4(3) . . . . ?
C53 C68 C69 C61 -138.4(2) . . . 2_766 ?
C53 C68 C67 C70 142.8(2) . . . . ?
C53 C68 C67 C66 -0.3(3) . . . . ?
C44 C45 C46 C41 0.1(3) . . . . ?
C44 C45 C46 C69 -137.7(2) . . . . ?
C44 C45 C52 C51 0.1(2) . . . . ?
C44 C45 C52 C53 142.5(2) . . . . ?
C44 C50 C49 C57 138.5(2) . . . . ?
C44 C50 C49 C48 0.0(3) . . . . ?
C44 C43 C47 C48 -0.3(3) . . . . ?
C44 C43 C47 C65 -142.5(2) . . . 2_766 ?
C52 C45 C46 C41 138.7(2) . . . . ?
C52 C45 C46 C69 0.8(3) . . . . ?
C52 C45 C44 C50 0.1(2) . . . . ?
C52 C45 C44 C43 -142.7(2) . . . . ?
C52 C51 C50 C44 0.3(2) . . . . ?
C52 C51 C50 C49 142.9(2) . . . . ?
C52 C51 C56 C58 -138.3(2) . . . . ?
C52 C51 C56 C55 -0.4(3) . . . . ?
C52 C53 C54 C55 -0.2(3) . . . . ?
C52 C53 C54 C66 142.7(2) . . . . ?
C52 C53 C68 C69 0.7(3) . . . . ?
C52 C53 C68 C67 -142.0(2) . . . . ?
C61 C62 C57 C58 -0.1(3) . . . . ?
C61 C62 C57 C49 142.9(2) . . . . ?
C61 C60 C59 C58 0.1(3) . . . . ?
C61 C60 C59 C63 -138.1(2) . . . . ?
C60 C41 C42 C43 138.4(2) 2_766 . . . ?
C60 C41 C42 C64 -0.1(3) 2_766 . . 2_766 ?
C37 C11 C12 C7 -179.0(2) . . . . ?
C37 C11 C10 C9 -179.34(19) . . . . ?
C75 C74 C73 C72 -0.7(4) . . . . ?
C54 C53 C52 C45 -137.8(2) . . . . ?
C54 C53 C52 C51 -0.1(3) . . . . ?
C54 C53 C68 C69 142.7(2) . . . . ?
C54 C53 C68 C67 0.1(2) . . . . ?
C54 C55 C63 C59 -142.1(2) . . . . ?
C54 C55 C63 C64 0.4(3) . . . . ?
C41 C46 C69 C61 -0.1(2) . . . 2_766 ?
C41 C46 C69 C68 -142.7(2) . . . . ?
C41 C60 C59 C58 138.5(2) 2_766 . . . ?
C41 C60 C59 C63 0.3(3) 2_766 . . . ?
C41 C42 C43 C44 -0.3(3) . . . . ?
C41 C42 C43 C47 -143.4(2) . . . . ?
C42 C43 C47 C48 142.5(2) . . . . ?
C42 C43 C47 C65 0.3(2) . . . 2_766 ?
C42 C64 C65 C47 -0.2(2) 2_766 . . 2_766 ?
C42 C64 C65 C66 142.0(2) 2_766 . . . ?
C55 C56 C58 C57 -142.2(2) . . . . ?
C55 C56 C58 C59 0.1(2) . . . . ?
C55 C54 C66 C67 142.8(2) . . . . ?
C55 C54 C66 C65 0.0(3) . . . . ?
C55 C63 C59 C58 -0.3(3) . . . . ?
C55 C63 C59 C60 142.4(2) . . . . ?
C55 C63 C64 C42 -138.2(2) . . . 2_766 ?
C55 C63 C64 C65 0.2(3) . . . . ?
C57 C58 C59 C60 -0.6(3) . . . . ?
C57 C58 C59 C63 142.4(2) . . . . ?
C57 C62 C61 C60 -0.3(3) . . . . ?
C57 C62 C61 C69 -138.3(2) . . . 2_766 ?
C57 C49 C48 C70 0.1(2) . . . 2_766 ?
C57 C49 C48 C47 -142.7(2) . . . . ?
C63 C64 C65 C47 -142.9(2) . . . 2_766 ?
C63 C64 C65 C66 -0.7(3) . . . . ?
C59 C58 C57 C62 0.6(3) . . . . ?
C59 C58 C57 C49 -137.8(2) . . . . ?
C59 C63 C64 C42 0.0(3) . . . 2_766 ?
C59 C63 C64 C65 138.4(2) . . . . ?
C49 C50 C44 C45 -143.0(2) . . . . ?
C49 C50 C44 C43 -0.3(3) . . . . ?
C49 C48 C47 C43 0.0(3) . . . . ?
C49 C48 C47 C65 138.0(2) . . . 2_766 ?
C68 C53 C52 C45 -0.2(3) . . . . ?
C68 C53 C52 C51 137.5(2) . . . . ?
C68 C53 C54 C55 -142.7(2) . . . . ?
C68 C53 C54 C66 0.2(2) . . . . ?
C68 C67 C70 C62 -0.5(3) . . . 2_766 ?
C68 C67 C70 C48 -138.3(2) . . . 2_766 ?
C68 C67 C66 C54 0.4(3) . . . . ?
C68 C67 C66 C65 143.1(2) . . . . ?
C69 C46 C41 C60 0.1(2) . . . 2_766 ?
C69 C46 C41 C42 142.3(2) . . . . ?
C69 C61 C60 C41 0.1(2) 2_766 . . 2_766 ?
C69 C61 C60 C59 142.7(2) 2_766 . . . ?
C69 C68 C67 C70 0.3(3) . . . . ?
C69 C68 C67 C66 -142.8(2) . . . . ?
C64 C42 C43 C44 142.9(2) 2_766 . . . ?
C64 C42 C43 C47 -0.2(2) 2_766 . . . ?
C64 C63 C59 C58 -142.8(2) . . . . ?
C64 C63 C59 C60 -0.2(3) . . . . ?
C64 C65 C66 C54 0.6(3) . . . . ?
C64 C65 C66 C67 -137.7(2) . . . . ?
C67 C68 C69 C46 137.9(2) . . . . ?
C67 C68 C69 C61 -0.1(3) . . . 2_766 ?
C77 C76 C75 C74 178.2(2) . . . . ?
C70 C62 C61 C60 138.2(2) 2_766 . . . ?
C70 C62 C61 C69 0.3(3) 2_766 . . 2_766 ?
C70 C62 C57 C58 -143.0(2) 2_766 . . . ?
C70 C62 C57 C49 0.0(2) 2_766 . . . ?
C70 C48 C47 C43 -138.2(2) 2_766 . . . ?
C70 C48 C47 C65 -0.3(3) 2_766 . . 2_766 ?
C70 C67 C66 C54 -142.9(2) . . . . ?
C70 C67 C66 C65 -0.1(3) . . . . ?
C47 C65 C66 C54 138.1(2) 2_766 . . . ?
C47 C65 C66 C67 -0.2(3) 2_766 . . . ?
C72 C71 C76 C75 0.7(3) . . . . ?
C72 C71 C76 C77 -177.8(2) . . . . ?
C66 C54 C55 C56 -138.4(2) . . . . ?
C66 C54 C55 C63 -0.5(3) . . . . ?
C66 C67 C70 C62 138.3(2) . . . 2_766 ?
C66 C67 C70 C48 0.5(3) . . . 2_766 ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 203.0 52.9 ?
2 0.000 0.500 0.500 23.9 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.178
_oxdiff_exptl_absorpt_empirical_full_min 0.649
####################################################################### 
# 
# 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_zg139_2
_database_code_depnum_ccdc_archive 'CCDC 2024843'
loop_
_audit_author_name
_audit_author_address
'Gang Zhang'
;Nanjing Forestry University
China
;
_audit_update_record             
;
2020-08-23 deposited with the CCDC.	2020-12-14 downloaded from the CCDC.
;
_audit_creation_date             2020-04-26
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.04.02 svn.r1fbe7b6f for OlexSys, GUI svn.r6076)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(F6 Sb), 2(C H2 Cl2), C40 H42 N2 S2'
_chemical_formula_sum            'C42 H46 Cl4 F12 N2 S2 Sb2'
_chemical_formula_weight         1256.23
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.0562 5.8946 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.3204(5)
_cell_length_b                   10.4195(5)
_cell_length_c                   14.2747(6)
_cell_angle_alpha                100.389(4)
_cell_angle_beta                 104.598(4)
_cell_angle_gamma                111.290(5)
_cell_volume                     1191.81(11)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5701
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      73.5020
_cell_measurement_theta_min      4.7460
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    12.588
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57521
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.750
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             622
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7952
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.708
_diffrn_reflns_theta_min         3.355
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -61.00  30.00   1.00    1.00    --  -40.98  57.00 -90.00   91
  2  ω      2.00  30.00   1.00    1.00    --   40.98 -99.00-120.00   28
  3  ω     48.00  73.00   1.00    1.00    --   40.98-125.00 -60.00   25
  4  ω     66.00 108.00   1.00    1.00    --  106.95 -94.00 -60.00   42
  5  ω     39.00 118.00   1.00    1.00    --  106.95-125.00 -60.00   79
  6  ω     34.00 133.00   1.00    1.00    --  106.95 -45.00   0.00   99
  7  ω     94.00 124.00   1.00    1.00    --  106.95 -61.00 120.00   30
  8  ω     65.00  97.00   1.00    1.00    --   40.98-125.00 120.00   32
  9  ω     39.00  77.00   1.00    1.00    --  106.95 -61.00 120.00   38
 10  ω     56.00 107.00   1.00    1.00    --  106.95 -94.00 120.00   51
 11  ω     32.00 178.00   1.00    1.00    --  106.95   0.00  60.00  146
 12  ω    105.00 177.00   1.00    1.00    --  106.95  83.00  70.00   72
 13  ω     36.00  79.00   1.00    1.00    --  106.95 -61.00 -60.00   43
 14  ω     27.00  80.00   1.00    1.00    --  106.95 -94.00-150.00   53
 15  ω     24.00 107.00   1.00    1.00    --  106.95 -94.00  30.00   83
 16  ω    -65.00  33.00   1.00    1.00    --  -40.98  37.00 150.00   98
 17  ω   -103.00 -18.00   1.00    1.00    --  -40.98 -37.00 -30.00   85
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1239119000
_diffrn_orient_matrix_UB_12      0.1142140000
_diffrn_orient_matrix_UB_13      0.1010311000
_diffrn_orient_matrix_UB_21      0.0875546000
_diffrn_orient_matrix_UB_22      -0.0983473000
_diffrn_orient_matrix_UB_23      0.0172070000
_diffrn_orient_matrix_UB_31      0.1128763000
_diffrn_orient_matrix_UB_32      0.0705746000
_diffrn_orient_matrix_UB_33      -0.0563699000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4369
_reflns_number_total             4644
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.795
_refine_diff_density_min         -1.278
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         4644
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0343
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0461P)²+0.0334P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0850
_refine_ls_wR_factor_ref         0.0868
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C9(H9), C11(H11)
2.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C18(H18A,H18B,
 H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.93524(2) 0.85104(2) 0.65098(2) 0.01591(8) Uani 1 1 d . . . . .
Cl1 Cl 0.81722(12) 0.85034(11) 1.01543(7) 0.0298(2) Uani 1 1 d . . . . .
Cl2 Cl 0.82328(13) 0.58461(13) 0.91236(10) 0.0474(3) Uani 1 1 d . . . . .
S1 S 0.74764(10) 0.25600(9) 0.51704(6) 0.01439(17) Uani 1 1 d . . . . .
F1 F 0.9025(3) 0.9982(3) 0.72629(19) 0.0327(6) Uani 1 1 d . . . . .
F2 F 0.7540(3) 0.7124(3) 0.66833(18) 0.0309(5) Uani 1 1 d . . . . .
F3 F 1.0723(3) 0.8490(3) 0.77151(19) 0.0341(6) Uani 1 1 d . . . . .
F4 F 0.9609(3) 0.6973(3) 0.5763(2) 0.0358(6) Uani 1 1 d . . . . .
F5 F 1.1170(3) 0.9852(3) 0.63488(19) 0.0373(6) Uani 1 1 d . . . . .
F6 F 0.7914(3) 0.8482(3) 0.53269(19) 0.0370(6) Uani 1 1 d . . . . .
N1 N 0.5345(3) 0.4139(3) 0.5509(2) 0.0120(5) Uani 1 1 d . . . . .
C1 C 0.4370(4) 0.4755(4) 0.5738(2) 0.0130(6) Uani 1 1 d . . . . .
C2 C 0.3893(4) 0.4392(3) 0.6546(2) 0.0119(6) Uani 1 1 d . . . . .
C3 C 0.4679(4) 0.3420(3) 0.6807(2) 0.0123(6) Uani 1 1 d . . . . .
C4 C 0.5559(4) 0.3326(4) 0.6135(2) 0.0127(6) Uani 1 1 d . . . . .
C5 C 0.5998(4) 0.4343(4) 0.4773(2) 0.0130(6) Uani 1 1 d . . . . .
C6 C 0.6997(4) 0.3713(3) 0.4514(2) 0.0127(6) Uani 1 1 d . . . . .
C7 C 0.7520(4) 0.4052(3) 0.3720(2) 0.0127(6) Uani 1 1 d . . . . .
H7 H 0.819026 0.365679 0.353086 0.015 Uiso 1 1 calc R U . . .
C8 C 0.6480(4) 0.2557(4) 0.6080(2) 0.0131(6) Uani 1 1 d . . . . .
C9 C 0.6564(4) 0.1789(4) 0.6781(2) 0.0134(6) Uani 1 1 d . . . . .
H9 H 0.716948 0.124909 0.678995 0.016 Uiso 1 1 calc R U . . .
C10 C 0.5727(4) 0.1832(3) 0.7481(2) 0.0125(6) Uani 1 1 d . . . . .
C11 C 0.4792(4) 0.2630(3) 0.7489(2) 0.0130(6) Uani 1 1 d . . . . .
H11 H 0.424721 0.262968 0.795230 0.016 Uiso 1 1 calc R U . . .
C12 C 0.2905(4) 0.5028(3) 0.6829(2) 0.0115(6) Uani 1 1 d . . . . .
C13 C 0.2301(4) 0.4775(4) 0.7709(2) 0.0137(6) Uani 1 1 d . . . . .
C14 C 0.1254(5) 0.5560(4) 0.7905(3) 0.0234(8) Uani 1 1 d . . . . .
H14A H 0.187214 0.657866 0.803987 0.035 Uiso 1 1 calc R U . . .
H14B H 0.095014 0.538655 0.848100 0.035 Uiso 1 1 calc R U . . .
H14C H 0.028212 0.520889 0.731916 0.035 Uiso 1 1 calc R U . . .
C15 C 0.1255(4) 0.3151(4) 0.7463(3) 0.0181(7) Uani 1 1 d . . . . .
H15A H 0.028393 0.284250 0.688381 0.027 Uiso 1 1 calc R U . . .
H15B H 0.094865 0.296335 0.803547 0.027 Uiso 1 1 calc R U . . .
H15C H 0.187658 0.263127 0.731652 0.027 Uiso 1 1 calc R U . . .
C16 C 0.3803(4) 0.5328(4) 0.8682(2) 0.0187(7) Uani 1 1 d . . . . .
H16A H 0.451170 0.488476 0.857173 0.028 Uiso 1 1 calc R U . . .
H16B H 0.344557 0.508538 0.922784 0.028 Uiso 1 1 calc R U . . .
H16C H 0.438933 0.635743 0.885496 0.028 Uiso 1 1 calc R U . . .
C17 C 0.5906(4) 0.1010(4) 0.8265(2) 0.0146(6) Uani 1 1 d . . . . .
C18 C 0.4899(5) 0.1129(4) 0.8945(3) 0.0226(8) Uani 1 1 d . . . . .
H18A H 0.526087 0.212715 0.930099 0.034 Uiso 1 1 calc R U . . .
H18B H 0.504562 0.061086 0.942591 0.034 Uiso 1 1 calc R U . . .
H18C H 0.375912 0.072435 0.853502 0.034 Uiso 1 1 calc R U . . .
C19 C 0.5295(5) -0.0594(4) 0.7703(3) 0.0206(7) Uani 1 1 d . . . . .
H19A H 0.417088 -0.097147 0.726822 0.031 Uiso 1 1 calc R U . . .
H19B H 0.537549 -0.111748 0.818700 0.031 Uiso 1 1 calc R U . . .
H19C H 0.595473 -0.069487 0.730094 0.031 Uiso 1 1 calc R U . . .
C20 C 0.7724(4) 0.1650(4) 0.8934(3) 0.0221(8) Uani 1 1 d . . . . .
H20A H 0.836109 0.153528 0.851894 0.033 Uiso 1 1 calc R U . . .
H20B H 0.784635 0.115640 0.943425 0.033 Uiso 1 1 calc R U . . .
H20C H 0.809972 0.265872 0.926714 0.033 Uiso 1 1 calc R U . . .
C21 C 0.8385(6) 0.7571(6) 0.9073(3) 0.0391(11) Uani 1 1 d . . . . .
H21A H 0.944204 0.813101 0.902922 0.047 Uiso 1 1 calc R U . . .
H21B H 0.753754 0.746487 0.846729 0.047 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb1 F1 1.874(2) . ?
Sb1 F2 1.889(2) . ?
Sb1 F3 1.876(2) . ?
Sb1 F4 1.885(2) . ?
Sb1 F5 1.863(2) . ?
Sb1 F6 1.860(2) . ?
Cl1 C21 1.767(4) . ?
Cl2 C21 1.767(5) . ?
S1 C6 1.762(3) . ?
S1 C8 1.777(3) . ?
N1 C1 1.357(4) . ?
N1 C4 1.364(4) . ?
N1 C5 1.353(4) . ?
C1 C2 1.401(4) . ?
C1 C5 1.374(5) 2_666 ?
C2 C3 1.496(4) . ?
C2 C12 1.409(4) . ?
C3 C4 1.422(4) . ?
C3 C11 1.392(4) . ?
C4 C8 1.377(5) . ?
C5 C6 1.402(4) . ?
C6 C7 1.395(4) . ?
C7 H7 0.9300 . ?
C7 C12 1.442(4) 2_666 ?
C8 C9 1.394(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.418(4) . ?
C10 C11 1.406(5) . ?
C10 C17 1.539(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.526(4) . ?
C13 C14 1.528(5) . ?
C13 C15 1.534(5) . ?
C13 C16 1.539(5) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.530(5) . ?
C17 C19 1.535(5) . ?
C17 C20 1.537(5) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1 Sb1 F2 89.45(11) . . ?
F1 Sb1 F3 89.55(12) . . ?
F1 Sb1 F4 177.60(10) . . ?
F3 Sb1 F2 89.05(11) . . ?
F3 Sb1 F4 90.27(12) . . ?
F4 Sb1 F2 88.15(11) . . ?
F5 Sb1 F1 91.54(11) . . ?
F5 Sb1 F2 178.52(11) . . ?
F5 Sb1 F3 89.86(11) . . ?
F5 Sb1 F4 90.86(11) . . ?
F6 Sb1 F1 90.05(12) . . ?
F6 Sb1 F2 88.48(11) . . ?
F6 Sb1 F3 177.50(10) . . ?
F6 Sb1 F4 90.03(12) . . ?
F6 Sb1 F5 92.62(12) . . ?
C6 S1 C8 103.94(15) . . ?
C1 N1 C4 109.7(3) . . ?
C5 N1 C1 123.5(3) . . ?
C5 N1 C4 126.8(3) . . ?
N1 C1 C2 111.8(3) . . ?
N1 C1 C5 120.8(3) . 2_666 ?
C5 C1 C2 127.3(3) 2_666 . ?
C1 C2 C3 103.5(3) . . ?
C1 C2 C12 114.2(3) . . ?
C12 C2 C3 142.3(3) . . ?
C4 C3 C2 106.4(3) . . ?
C11 C3 C2 139.2(3) . . ?
C11 C3 C4 114.4(3) . . ?
N1 C4 C3 108.6(3) . . ?
N1 C4 C8 123.2(3) . . ?
C8 C4 C3 128.2(3) . . ?
N1 C5 C1 115.7(3) . 2_666 ?
N1 C5 C6 124.8(3) . . ?
C1 C5 C6 119.6(3) 2_666 . ?
C5 C6 S1 119.8(2) . . ?
C7 C6 S1 124.9(3) . . ?
C7 C6 C5 115.3(3) . . ?
C6 C7 H7 117.6 . . ?
C6 C7 C12 124.7(3) . 2_666 ?
C12 C7 H7 117.6 2_666 . ?
C4 C8 S1 121.5(2) . . ?
C4 C8 C9 115.3(3) . . ?
C9 C8 S1 123.2(3) . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 120.0(3) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 C17 118.1(3) . . ?
C11 C10 C9 121.8(3) . . ?
C11 C10 C17 120.1(3) . . ?
C3 C11 C10 120.3(3) . . ?
C3 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C2 C12 C7 118.8(3) . 2_666 ?
C2 C12 C13 121.3(3) . . ?
C7 C12 C13 119.9(3) 2_666 . ?
C12 C13 C14 113.7(3) . . ?
C12 C13 C15 108.4(3) . . ?
C12 C13 C16 108.5(3) . . ?
C14 C13 C15 107.9(3) . . ?
C14 C13 C16 107.5(3) . . ?
C15 C13 C16 110.8(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C10 111.8(3) . . ?
C18 C17 C19 108.2(3) . . ?
C18 C17 C20 108.7(3) . . ?
C19 C17 C10 109.0(3) . . ?
C19 C17 C20 110.3(3) . . ?
C20 C17 C10 108.8(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Cl1 C21 Cl2 111.4(2) . . ?
Cl1 C21 H21A 109.4 . . ?
Cl1 C21 H21B 109.4 . . ?
Cl2 C21 H21A 109.4 . . ?
Cl2 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C6 C7 C12 178.6(3) . . . 2_666 ?
S1 C8 C9 C10 -179.6(2) . . . . ?
N1 C1 C2 C3 -0.9(4) . . . . ?
N1 C1 C2 C12 178.8(3) . . . . ?
N1 C4 C8 S1 -0.2(5) . . . . ?
N1 C4 C8 C9 179.9(3) . . . . ?
N1 C5 C6 S1 0.1(5) . . . . ?
N1 C5 C6 C7 179.1(3) . . . . ?
C1 N1 C4 C3 -0.1(4) . . . . ?
C1 N1 C4 C8 179.4(3) . . . . ?
C1 N1 C5 C1 0.7(5) . . . 2_666 ?
C1 N1 C5 C6 -179.5(3) . . . . ?
C1 C2 C3 C4 0.8(3) . . . . ?
C1 C2 C3 C11 -179.6(4) . . . . ?
C1 C2 C12 C7 0.5(5) . . . 2_666 ?
C1 C2 C12 C13 -178.7(3) . . . . ?
C1 C5 C6 S1 179.8(3) 2_666 . . . ?
C1 C5 C6 C7 -1.1(5) 2_666 . . . ?
C2 C3 C4 N1 -0.4(4) . . . . ?
C2 C3 C4 C8 -179.9(3) . . . . ?
C2 C3 C11 C10 -179.3(4) . . . . ?
C2 C12 C13 C14 179.7(3) . . . . ?
C2 C12 C13 C15 -60.3(4) . . . . ?
C2 C12 C13 C16 60.1(4) . . . . ?
C3 C2 C12 C7 179.9(4) . . . 2_666 ?
C3 C2 C12 C13 0.7(7) . . . . ?
C3 C4 C8 S1 179.3(3) . . . . ?
C3 C4 C8 C9 -0.7(5) . . . . ?
C4 N1 C1 C2 0.6(4) . . . . ?
C4 N1 C1 C5 178.5(3) . . . 2_666 ?
C4 N1 C5 C1 -178.4(3) . . . 2_666 ?
C4 N1 C5 C6 1.4(6) . . . . ?
C4 C3 C11 C10 0.3(5) . . . . ?
C4 C8 C9 C10 0.3(5) . . . . ?
C5 N1 C1 C2 -178.6(3) . . . . ?
C5 N1 C1 C5 -0.8(6) . . . 2_666 ?
C5 N1 C4 C3 179.2(3) . . . . ?
C5 N1 C4 C8 -1.3(5) . . . . ?
C5 C1 C2 C3 -178.6(3) 2_666 . . . ?
C5 C1 C2 C12 1.1(5) 2_666 . . . ?
C5 C6 C7 C12 -0.4(5) . . . 2_666 ?
C6 S1 C8 C4 1.2(3) . . . . ?
C6 S1 C8 C9 -178.9(3) . . . . ?
C7 C12 C13 C14 0.5(5) 2_666 . . . ?
C7 C12 C13 C15 120.5(3) 2_666 . . . ?
C7 C12 C13 C16 -119.1(3) 2_666 . . . ?
C8 S1 C6 C5 -1.1(3) . . . . ?
C8 S1 C6 C7 179.9(3) . . . . ?
C8 C9 C10 C11 0.3(5) . . . . ?
C8 C9 C10 C17 -177.9(3) . . . . ?
C9 C10 C11 C3 -0.6(5) . . . . ?
C9 C10 C17 C18 -178.6(3) . . . . ?
C9 C10 C17 C19 -59.0(4) . . . . ?
C9 C10 C17 C20 61.3(4) . . . . ?
C11 C3 C4 N1 179.8(3) . . . . ?
C11 C3 C4 C8 0.3(5) . . . . ?
C11 C10 C17 C18 3.2(4) . . . . ?
C11 C10 C17 C19 122.8(3) . . . . ?
C11 C10 C17 C20 -116.9(3) . . . . ?
C12 C2 C3 C4 -178.7(4) . . . . ?
C12 C2 C3 C11 0.9(8) . . . . ?
C17 C10 C11 C3 177.5(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.577
_oxdiff_exptl_absorpt_empirical_full_min 0.736
