# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2020

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

data_n190708a
_database_code_depnum_ccdc_archive 'CCDC 1968073'
loop_
_audit_author_name
_audit_author_address
'Pengchong Xue'
;Tianjin Normal University
China
;
_audit_update_record             
;
2019-11-26 deposited with the CCDC.	2020-07-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H40 N4 O4 S2'
_chemical_formula_weight         824.98

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   25.313(3)
_cell_length_b                   11.7750(15)
_cell_length_c                   29.258(4)
_cell_angle_alpha                90
_cell_angle_beta                 108.946(3)
_cell_angle_gamma                90
_cell_volume                     8248.1(19)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5866
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      28.23

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            ORANGE
_exptl_crystal_density_meas      NONE
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_F_000             3456
_exptl_transmission_factor_min   0.961
_exptl_transmission_factor_max   0.968
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.182
_shelx_estimated_absorpt_T_min   0.961
_shelx_estimated_absorpt_T_max   0.968
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26528
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.701
_diffrn_reflns_theta_max         26.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8553
_reflns_number_gt                5263
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
; 
 w=1/[σ²(Fo²)+(0.0747P)²] 
 where P=(Fo²+2Fc²)/3 
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8553
_refine_ls_number_parameters     541
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0925
_refine_ls_R_factor_gt           0.0507
_refine_ls_wR_factor_ref         0.1473
_refine_ls_wR_factor_gt          0.1325
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.29947(3) 0.16711(6) 0.08920(2) 0.0700(2) Uani 1 1 d . . . . .
S2 S 0.65655(3) -0.00953(6) 0.15703(2) 0.0712(2) Uani 1 1 d . . . . .
N1 N 0.42757(7) 0.20854(14) 0.13056(6) 0.0477(4) Uani 1 1 d . . . . .
N2 N 0.40457(9) 0.7227(2) 0.00195(10) 0.0939(8) Uani 1 1 d . . . . .
N3 N 0.57886(8) -0.18966(15) 0.17474(6) 0.0551(5) Uani 1 1 d . . . . .
N4 N 0.34391(9) 0.0416(2) -0.00319(9) 0.0844(7) Uani 1 1 d . . . . .
O1 O 0.09556(8) 0.86255(17) -0.18588(7) 0.0878(6) Uani 1 1 d . . . . .
O2 O 0.15884(7) 1.00112(15) -0.17168(6) 0.0737(5) Uani 1 1 d . . . . .
O3 O 0.40984(10) 0.6384(2) -0.11712(9) 0.1247(9) Uani 1 1 d . . . . .
O4 O 0.32130(8) 0.58355(14) -0.13798(6) 0.0792(5) Uani 1 1 d . . . . .
C1 C 0.40438(9) 0.13100(17) 0.15561(7) 0.0465(5) Uani 1 1 d . . . . .
C2 C 0.43866(10) 0.0713(2) 0.19566(8) 0.0654(7) Uani 1 1 d . . . . .
H2 H 0.4771 0.0832 0.2058 0.078 Uiso 1 1 calc R U . . .
C3 C 0.41641(12) -0.0053(2) 0.22048(9) 0.0791(8) Uani 1 1 d . . . . .
H3 H 0.4402 -0.0442 0.2468 0.095 Uiso 1 1 calc R U . . .
C4 C 0.36069(12) -0.0247(2) 0.20722(9) 0.0752(8) Uani 1 1 d . . . . .
H4 H 0.3462 -0.0754 0.2245 0.090 Uiso 1 1 calc R U . . .
C5 C 0.32546(10) 0.0328(2) 0.16729(8) 0.0626(6) Uani 1 1 d . . . . .
H5 H 0.2871 0.0201 0.1576 0.075 Uiso 1 1 calc R U . . .
C6 C 0.34726(9) 0.10874(17) 0.14188(7) 0.0499(5) Uani 1 1 d . . . . .
C7 C 0.48870(8) 0.21458(19) 0.14408(7) 0.0519(5) Uani 1 1 d . . . . .
H7A H 0.4981 0.2429 0.1166 0.062 Uiso 1 1 calc R U . . .
H7B H 0.5035 0.1381 0.1506 0.062 Uiso 1 1 calc R U . . .
C8 C 0.51785(10) 0.2883(2) 0.18745(8) 0.0652(7) Uani 1 1 d . . . . .
H8A H 0.5042 0.3648 0.1814 0.098 Uiso 1 1 d R U . . .
H8B H 0.5574 0.2875 0.1931 0.098 Uiso 1 1 d R U . . .
H8C H 0.5104 0.2592 0.2154 0.098 Uiso 1 1 d R U . . .
C9 C 0.39548(8) 0.29298(17) 0.10016(6) 0.0435(5) Uani 1 1 d . . . . .
C10 C 0.42048(9) 0.38889(18) 0.08805(7) 0.0505(5) Uani 1 1 d . . . . .
H10 H 0.4589 0.3983 0.1016 0.061 Uiso 1 1 calc R U . . .
C11 C 0.38988(9) 0.46984(18) 0.05665(7) 0.0511(5) Uani 1 1 d . . . . .
H11 H 0.4084 0.5314 0.0489 0.061 Uiso 1 1 calc R U . . .
C12 C 0.33207(8) 0.46248(17) 0.03615(7) 0.0458(5) Uani 1 1 d . . . . .
C13 C 0.30703(9) 0.36835(17) 0.04942(7) 0.0495(5) Uani 1 1 d . . . . .
H13 H 0.2684 0.3613 0.0371 0.059 Uiso 1 1 calc R U . . .
C14 C 0.33718(8) 0.28535(17) 0.07997(7) 0.0458(5) Uani 1 1 d . . . . .
C15 C 0.29554(8) 0.54175(17) 0.00212(7) 0.0474(5) Uani 1 1 d . . . . .
H15 H 0.2580 0.5215 -0.0076 0.057 Uiso 1 1 calc R U . . .
C16 C 0.30568(8) 0.63903(17) -0.01803(7) 0.0438(5) Uani 1 1 d . . . . .
C17 C 0.36125(10) 0.68339(19) -0.00601(8) 0.0578(6) Uani 1 1 d . . . . .
C18 C 0.26245(8) 0.70701(16) -0.05402(7) 0.0436(5) Uani 1 1 d . . . . .
C19 C 0.20793(9) 0.66949(19) -0.07492(8) 0.0569(6) Uani 1 1 d . . . . .
H19 H 0.1972 0.6007 -0.0650 0.068 Uiso 1 1 calc R U . . .
C20 C 0.16940(9) 0.7315(2) -0.10990(8) 0.0605(6) Uani 1 1 d . . . . .
H20 H 0.1334 0.7032 -0.1239 0.073 Uiso 1 1 calc R U . . .
C21 C 0.18357(9) 0.83622(19) -0.12469(7) 0.0509(5) Uani 1 1 d . . . . .
C22 C 0.23710(9) 0.8761(2) -0.10281(8) 0.0568(6) Uani 1 1 d . . . . .
H22 H 0.2471 0.9470 -0.1114 0.068 Uiso 1 1 calc R U . . .
C23 C 0.27587(9) 0.81286(19) -0.06857(8) 0.0543(6) Uani 1 1 d . . . . .
H23 H 0.3118 0.8412 -0.0548 0.065 Uiso 1 1 calc R U . . .
C24 C 0.14100(11) 0.8986(2) -0.16345(8) 0.0605(6) Uani 1 1 d . . . . .
C25 C 0.11977(12) 1.0705(2) -0.20742(9) 0.0869(9) Uani 1 1 d . . . . .
H25A H 0.1210 1.0509 -0.2389 0.130 Uiso 1 1 d R U . . .
H25B H 0.1294 1.1491 -0.2010 0.130 Uiso 1 1 d R U . . .
H25C H 0.0828 1.0577 -0.2063 0.130 Uiso 1 1 d R U . . .
C26 C 0.67500(10) -0.1474(2) 0.17905(7) 0.0579(6) Uani 1 1 d . . . . .
C27 C 0.73035(10) -0.1798(2) 0.19047(8) 0.0707(7) Uani 1 1 d . . . . .
H27 H 0.7554 -0.1333 0.1820 0.085 Uiso 1 1 calc R U . . .
C28 C 0.74866(13) -0.2813(3) 0.21445(10) 0.0826(8) Uani 1 1 d . . . . .
H28 H 0.7860 -0.3025 0.2225 0.099 Uiso 1 1 calc R U . . .
C29 C 0.71154(13) -0.3498(2) 0.22616(10) 0.0809(8) Uani 1 1 d . . . . .
H29 H 0.7239 -0.4167 0.2432 0.097 Uiso 1 1 calc R U . . .
C30 C 0.65585(12) -0.3204(2) 0.21290(9) 0.0705(7) Uani 1 1 d . . . . .
H30 H 0.6311 -0.3694 0.2204 0.085 Uiso 1 1 calc R U . . .
C31 C 0.63567(10) -0.22004(19) 0.18866(7) 0.0549(6) Uani 1 1 d . . . . .
C32 C 0.54149(11) -0.2600(2) 0.19268(9) 0.0657(7) Uani 1 1 d . . . . .
H32A H 0.5089 -0.2153 0.1914 0.079 Uiso 1 1 calc R U . . .
H32B H 0.5607 -0.2786 0.2263 0.079 Uiso 1 1 calc R U . . .
C33 C 0.52199(12) -0.3705(2) 0.16478(11) 0.0859(8) Uani 1 1 d . . . . .
H33A H 0.4992 -0.3533 0.1323 0.129 Uiso 1 1 d R U . . .
H33B H 0.5007 -0.4139 0.1804 0.129 Uiso 1 1 d R U . . .
H33C H 0.5539 -0.4137 0.1642 0.129 Uiso 1 1 d R U . . .
C34 C 0.55456(9) -0.11602(17) 0.13573(7) 0.0492(5) Uani 1 1 d . . . . .
C35 C 0.49790(9) -0.1210(2) 0.10866(8) 0.0606(6) Uani 1 1 d . . . . .
H35 H 0.4760 -0.1782 0.1152 0.073 Uiso 1 1 calc R U . . .
C36 C 0.47335(9) -0.04401(19) 0.07251(8) 0.0570(6) Uani 1 1 d . . . . .
H36 H 0.4353 -0.0494 0.0560 0.068 Uiso 1 1 calc R U . . .
C37 C 0.50408(9) 0.04152(18) 0.06018(7) 0.0472(5) Uani 1 1 d . . . . .
C38 C 0.56136(9) 0.04272(18) 0.08564(7) 0.0496(5) Uani 1 1 d . . . . .
H38 H 0.5837 0.0959 0.0771 0.060 Uiso 1 1 calc R U . . .
C39 C 0.58609(9) -0.03122(18) 0.12267(7) 0.0491(5) Uani 1 1 d . . . . .
C40 C 0.48243(9) 0.13295(17) 0.02611(7) 0.0485(5) Uani 1 1 d . . . . .
H40 H 0.5098 0.1801 0.0217 0.058 Uiso 1 1 calc R U . . .
C41 C 0.42996(8) 0.16240(17) -0.00035(7) 0.0451(5) Uani 1 1 d . . . . .
C42 C 0.38279(10) 0.09355(19) -0.00105(8) 0.0566(6) Uani 1 1 d . . . . .
C43 C 0.41582(8) 0.26611(18) -0.03047(7) 0.0464(5) Uani 1 1 d . . . . .
C44 C 0.36169(9) 0.28775(19) -0.05990(8) 0.0587(6) Uani 1 1 d . . . . .
H44 H 0.3338 0.2350 -0.0615 0.070 Uiso 1 1 calc R U . . .
C45 C 0.34821(10) 0.3856(2) -0.08687(8) 0.0628(6) Uani 1 1 d . . . . .
H45 H 0.3115 0.3978 -0.1062 0.075 Uiso 1 1 calc R U . . .
C46 C 0.38808(9) 0.46535(19) -0.08565(7) 0.0535(5) Uani 1 1 d . . . . .
C47 C 0.44237(10) 0.4450(2) -0.05658(9) 0.0695(7) Uani 1 1 d . . . . .
H47 H 0.4700 0.4980 -0.0553 0.083 Uiso 1 1 calc R U . . .
C48 C 0.45590(9) 0.3477(2) -0.02963(9) 0.0672(7) Uani 1 1 d . . . . .
H48 H 0.4927 0.3359 -0.0103 0.081 Uiso 1 1 calc R U . . .
C49 C 0.37568(12) 0.5708(2) -0.11450(9) 0.0682(7) Uani 1 1 d . . . . .
C50 C 0.30424(15) 0.6800(3) -0.16977(11) 0.1029(11) Uani 1 1 d . . . . .
H50A H 0.3170 0.7486 -0.1518 0.154 Uiso 1 1 d R U . . .
H50B H 0.2642 0.6814 -0.1833 0.154 Uiso 1 1 d R U . . .
H50C H 0.3202 0.6743 -0.1953 0.154 Uiso 1 1 d 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 C14 1.758(2) . ?
S1 C6 1.761(2) . ?
S2 C26 1.753(2) . ?
S2 C39 1.759(2) . ?
N1 C9 1.404(2) . ?
N1 C1 1.412(3) . ?
N1 C7 1.469(3) . ?
N2 C17 1.142(3) . ?
N3 C34 1.406(3) . ?
N3 C31 1.408(3) . ?
N3 C32 1.476(3) . ?
N4 C42 1.143(3) . ?
O1 C24 1.202(3) . ?
O2 C24 1.337(3) . ?
O2 C25 1.438(3) . ?
O3 C49 1.196(3) . ?
O4 C49 1.332(3) . ?
O4 C50 1.443(3) . ?
C1 C6 1.394(3) . ?
C1 C2 1.400(3) . ?
C2 C3 1.387(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.355(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.393(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.387(3) . ?
C5 H5 0.9300 . ?
C7 C8 1.517(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.395(3) . ?
C9 C14 1.403(3) . ?
C10 C11 1.375(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.392(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.393(3) . ?
C12 C15 1.456(3) . ?
C13 C14 1.376(3) . ?
C13 H13 0.9300 . ?
C15 C16 1.351(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.433(3) . ?
C16 C18 1.483(3) . ?
C18 C19 1.388(3) . ?
C18 C23 1.394(3) . ?
C19 C20 1.372(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.392(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.380(3) . ?
C21 C24 1.481(3) . ?
C22 C23 1.372(3) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.384(3) . ?
C26 C31 1.408(3) . ?
C27 C28 1.387(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.363(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.379(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.388(3) . ?
C30 H30 0.9300 . ?
C32 C33 1.529(3) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 C35 1.397(3) . ?
C34 C39 1.406(3) . ?
C35 C36 1.379(3) . ?
C35 H35 0.9300 . ?
C36 C37 1.390(3) . ?
C36 H36 0.9300 . ?
C37 C38 1.399(3) . ?
C37 C40 1.448(3) . ?
C38 C39 1.372(3) . ?
C38 H38 0.9300 . ?
C40 C41 1.348(3) . ?
C40 H40 0.9300 . ?
C41 C42 1.438(3) . ?
C41 C43 1.480(3) . ?
C43 C44 1.385(3) . ?
C43 C48 1.392(3) . ?
C44 C45 1.375(3) . ?
C44 H44 0.9300 . ?
C45 C46 1.370(3) . ?
C45 H45 0.9300 . ?
C46 C47 1.382(3) . ?
C46 C49 1.477(3) . ?
C47 C48 1.370(3) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 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
C14 S1 C6 100.99(10) . . ?
C26 S2 C39 100.09(11) . . ?
C9 N1 C1 122.29(16) . . ?
C9 N1 C7 118.59(16) . . ?
C1 N1 C7 118.06(16) . . ?
C34 N3 C31 121.87(18) . . ?
C34 N3 C32 118.23(18) . . ?
C31 N3 C32 117.83(18) . . ?
C24 O2 C25 116.8(2) . . ?
C49 O4 C50 117.7(2) . . ?
C6 C1 C2 116.73(19) . . ?
C6 C1 N1 122.62(17) . . ?
C2 C1 N1 120.65(19) . . ?
C3 C2 C1 121.2(2) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
C4 C3 C2 121.4(2) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C3 C4 C5 118.8(2) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
C6 C5 C4 120.3(2) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C1 121.5(2) . . ?
C5 C6 S1 116.17(17) . . ?
C1 C6 S1 122.16(16) . . ?
N1 C7 C8 115.89(18) . . ?
N1 C7 H7A 108.3 . . ?
C8 C7 H7A 108.3 . . ?
N1 C7 H7B 108.3 . . ?
C8 C7 H7B 108.3 . . ?
H7A C7 H7B 107.4 . . ?
C7 C8 H8A 109.6 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.3 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C14 116.52(18) . . ?
C10 C9 N1 121.16(18) . . ?
C14 C9 N1 122.31(18) . . ?
C11 C10 C9 121.82(19) . . ?
C11 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
C10 C11 C12 122.00(19) . . ?
C10 C11 H11 119.0 . . ?
C12 C11 H11 119.0 . . ?
C11 C12 C13 116.04(18) . . ?
C11 C12 C15 126.86(18) . . ?
C13 C12 C15 117.09(18) . . ?
C14 C13 C12 122.65(19) . . ?
C14 C13 H13 118.7 . . ?
C12 C13 H13 118.7 . . ?
C13 C14 C9 120.91(18) . . ?
C13 C14 S1 116.61(15) . . ?
C9 C14 S1 122.37(16) . . ?
C16 C15 C12 132.37(19) . . ?
C16 C15 H15 113.8 . . ?
C12 C15 H15 113.8 . . ?
C15 C16 C17 120.82(19) . . ?
C15 C16 C18 124.54(18) . . ?
C17 C16 C18 114.63(17) . . ?
N2 C17 C16 176.7(3) . . ?
C19 C18 C23 117.13(19) . . ?
C19 C18 C16 122.69(18) . . ?
C23 C18 C16 120.18(18) . . ?
C20 C19 C18 121.6(2) . . ?
C20 C19 H19 119.2 . . ?
C18 C19 H19 119.2 . . ?
C19 C20 C21 120.7(2) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C22 C21 C20 118.08(19) . . ?
C22 C21 C24 123.2(2) . . ?
C20 C21 C24 118.7(2) . . ?
C23 C22 C21 121.1(2) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C22 C23 C18 121.4(2) . . ?
C22 C23 H23 119.3 . . ?
C18 C23 H23 119.3 . . ?
O1 C24 O2 122.7(2) . . ?
O1 C24 C21 124.9(2) . . ?
O2 C24 C21 112.4(2) . . ?
O2 C25 H25A 109.4 . . ?
O2 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O2 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C31 120.7(2) . . ?
C27 C26 S2 118.1(2) . . ?
C31 C26 S2 120.97(18) . . ?
C26 C27 C28 120.3(3) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C29 C28 C27 119.5(3) . . ?
C29 C28 H28 120.3 . . ?
C27 C28 H28 120.3 . . ?
C28 C29 C30 120.4(3) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C29 C30 C31 122.0(3) . . ?
C29 C30 H30 119.0 . . ?
C31 C30 H30 119.0 . . ?
C30 C31 N3 122.4(2) . . ?
C30 C31 C26 116.9(2) . . ?
N3 C31 C26 120.7(2) . . ?
N3 C32 C33 114.9(2) . . ?
N3 C32 H32A 108.5 . . ?
C33 C32 H32A 108.5 . . ?
N3 C32 H32B 108.5 . . ?
C33 C32 H32B 108.5 . . ?
H32A C32 H32B 107.5 . . ?
C32 C33 H33A 109.6 . . ?
C32 C33 H33B 109.4 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.4 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 N3 122.16(19) . . ?
C35 C34 C39 116.4(2) . . ?
N3 C34 C39 121.40(19) . . ?
C36 C35 C34 122.1(2) . . ?
C36 C35 H35 119.0 . . ?
C34 C35 H35 119.0 . . ?
C35 C36 C37 121.7(2) . . ?
C35 C36 H36 119.2 . . ?
C37 C36 H36 119.2 . . ?
C36 C37 C38 116.09(19) . . ?
C36 C37 C40 126.77(19) . . ?
C38 C37 C40 117.01(19) . . ?
C39 C38 C37 122.85(19) . . ?
C39 C38 H38 118.6 . . ?
C37 C38 H38 118.6 . . ?
C38 C39 C34 120.7(2) . . ?
C38 C39 S2 118.50(16) . . ?
C34 C39 S2 120.50(16) . . ?
C41 C40 C37 132.0(2) . . ?
C41 C40 H40 114.0 . . ?
C37 C40 H40 114.0 . . ?
C40 C41 C42 121.5(2) . . ?
C40 C41 C43 123.85(19) . . ?
C42 C41 C43 114.68(18) . . ?
N4 C42 C41 177.1(3) . . ?
C44 C43 C48 116.9(2) . . ?
C44 C43 C41 121.41(19) . . ?
C48 C43 C41 121.67(19) . . ?
C45 C44 C43 121.5(2) . . ?
C45 C44 H44 119.3 . . ?
C43 C44 H44 119.3 . . ?
C46 C45 C44 121.0(2) . . ?
C46 C45 H45 119.5 . . ?
C44 C45 H45 119.5 . . ?
C45 C46 C47 118.3(2) . . ?
C45 C46 C49 122.9(2) . . ?
C47 C46 C49 118.8(2) . . ?
C48 C47 C46 120.8(2) . . ?
C48 C47 H47 119.6 . . ?
C46 C47 H47 119.6 . . ?
C47 C48 C43 121.5(2) . . ?
C47 C48 H48 119.2 . . ?
C43 C48 H48 119.2 . . ?
O3 C49 O4 122.6(2) . . ?
O3 C49 C46 124.9(3) . . ?
O4 C49 C46 112.5(2) . . ?
O4 C50 H50A 109.4 . . ?
O4 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
O4 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 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
C9 N1 C1 C6 19.8(3) . . . . ?
C7 N1 C1 C6 -172.13(19) . . . . ?
C9 N1 C1 C2 -161.00(19) . . . . ?
C7 N1 C1 C2 7.1(3) . . . . ?
C6 C1 C2 C3 -0.6(3) . . . . ?
N1 C1 C2 C3 -179.8(2) . . . . ?
C1 C2 C3 C4 -0.5(4) . . . . ?
C2 C3 C4 C5 1.0(4) . . . . ?
C3 C4 C5 C6 -0.3(4) . . . . ?
C4 C5 C6 C1 -0.8(3) . . . . ?
C4 C5 C6 S1 174.8(2) . . . . ?
C2 C1 C6 C5 1.2(3) . . . . ?
N1 C1 C6 C5 -179.54(19) . . . . ?
C2 C1 C6 S1 -174.17(17) . . . . ?
N1 C1 C6 S1 5.1(3) . . . . ?
C14 S1 C6 C5 162.34(18) . . . . ?
C14 S1 C6 C1 -22.0(2) . . . . ?
C9 N1 C7 C8 85.6(2) . . . . ?
C1 N1 C7 C8 -82.9(2) . . . . ?
C1 N1 C9 C10 159.55(18) . . . . ?
C7 N1 C9 C10 -8.5(3) . . . . ?
C1 N1 C9 C14 -21.2(3) . . . . ?
C7 N1 C9 C14 170.77(17) . . . . ?
C14 C9 C10 C11 -2.2(3) . . . . ?
N1 C9 C10 C11 177.10(18) . . . . ?
C9 C10 C11 C12 1.8(3) . . . . ?
C10 C11 C12 C13 0.1(3) . . . . ?
C10 C11 C12 C15 -179.1(2) . . . . ?
C11 C12 C13 C14 -1.6(3) . . . . ?
C15 C12 C13 C14 177.71(18) . . . . ?
C12 C13 C14 C9 1.2(3) . . . . ?
C12 C13 C14 S1 -175.24(16) . . . . ?
C10 C9 C14 C13 0.7(3) . . . . ?
N1 C9 C14 C13 -178.53(18) . . . . ?
C10 C9 C14 S1 176.94(15) . . . . ?
N1 C9 C14 S1 -2.3(3) . . . . ?
C6 S1 C14 C13 -162.91(16) . . . . ?
C6 S1 C14 C9 20.75(19) . . . . ?
C11 C12 C15 C16 -0.5(4) . . . . ?
C13 C12 C15 C16 -179.7(2) . . . . ?
C12 C15 C16 C17 -1.4(3) . . . . ?
C12 C15 C16 C18 177.52(19) . . . . ?
C15 C16 C18 C19 -8.0(3) . . . . ?
C17 C16 C18 C19 171.0(2) . . . . ?
C15 C16 C18 C23 172.6(2) . . . . ?
C17 C16 C18 C23 -8.4(3) . . . . ?
C23 C18 C19 C20 2.7(3) . . . . ?
C16 C18 C19 C20 -176.7(2) . . . . ?
C18 C19 C20 C21 -1.7(4) . . . . ?
C19 C20 C21 C22 -0.7(3) . . . . ?
C19 C20 C21 C24 178.4(2) . . . . ?
C20 C21 C22 C23 2.1(3) . . . . ?
C24 C21 C22 C23 -177.0(2) . . . . ?
C21 C22 C23 C18 -1.1(3) . . . . ?
C19 C18 C23 C22 -1.3(3) . . . . ?
C16 C18 C23 C22 178.14(19) . . . . ?
C25 O2 C24 O1 3.2(3) . . . . ?
C25 O2 C24 C21 -177.66(19) . . . . ?
C22 C21 C24 O1 173.8(2) . . . . ?
C20 C21 C24 O1 -5.3(3) . . . . ?
C22 C21 C24 O2 -5.3(3) . . . . ?
C20 C21 C24 O2 175.6(2) . . . . ?
C39 S2 C26 C27 153.15(18) . . . . ?
C39 S2 C26 C31 -32.0(2) . . . . ?
C31 C26 C27 C28 -4.2(4) . . . . ?
S2 C26 C27 C28 170.63(19) . . . . ?
C26 C27 C28 C29 0.8(4) . . . . ?
C27 C28 C29 C30 2.2(4) . . . . ?
C28 C29 C30 C31 -1.9(4) . . . . ?
C29 C30 C31 N3 179.6(2) . . . . ?
C29 C30 C31 C26 -1.4(3) . . . . ?
C34 N3 C31 C30 -154.7(2) . . . . ?
C32 N3 C31 C30 8.6(3) . . . . ?
C34 N3 C31 C26 26.4(3) . . . . ?
C32 N3 C31 C26 -170.33(19) . . . . ?
C27 C26 C31 C30 4.4(3) . . . . ?
S2 C26 C31 C30 -170.28(17) . . . . ?
C27 C26 C31 N3 -176.6(2) . . . . ?
S2 C26 C31 N3 8.7(3) . . . . ?
C34 N3 C32 C33 83.7(3) . . . . ?
C31 N3 C32 C33 -80.3(3) . . . . ?
C31 N3 C34 C35 152.4(2) . . . . ?
C32 N3 C34 C35 -10.9(3) . . . . ?
C31 N3 C34 C39 -29.2(3) . . . . ?
C32 N3 C34 C39 167.55(19) . . . . ?
N3 C34 C35 C36 175.6(2) . . . . ?
C39 C34 C35 C36 -2.9(3) . . . . ?
C34 C35 C36 C37 1.6(4) . . . . ?
C35 C36 C37 C38 1.7(3) . . . . ?
C35 C36 C37 C40 -174.1(2) . . . . ?
C36 C37 C38 C39 -3.7(3) . . . . ?
C40 C37 C38 C39 172.54(19) . . . . ?
C37 C38 C39 C34 2.4(3) . . . . ?
C37 C38 C39 S2 -171.79(16) . . . . ?
C35 C34 C39 C38 0.9(3) . . . . ?
N3 C34 C39 C38 -177.58(19) . . . . ?
C35 C34 C39 S2 175.05(16) . . . . ?
N3 C34 C39 S2 -3.5(3) . . . . ?
C26 S2 C39 C38 -156.39(17) . . . . ?
C26 S2 C39 C34 29.37(19) . . . . ?
C36 C37 C40 C41 2.7(4) . . . . ?
C38 C37 C40 C41 -173.1(2) . . . . ?
C37 C40 C41 C42 -5.3(3) . . . . ?
C37 C40 C41 C43 174.51(19) . . . . ?
C40 C41 C43 C44 174.9(2) . . . . ?
C42 C41 C43 C44 -5.3(3) . . . . ?
C40 C41 C43 C48 -6.8(3) . . . . ?
C42 C41 C43 C48 173.0(2) . . . . ?
C48 C43 C44 C45 -0.2(3) . . . . ?
C41 C43 C44 C45 178.1(2) . . . . ?
C43 C44 C45 C46 0.1(4) . . . . ?
C44 C45 C46 C47 0.0(4) . . . . ?
C44 C45 C46 C49 179.1(2) . . . . ?
C45 C46 C47 C48 -0.1(4) . . . . ?
C49 C46 C47 C48 -179.2(2) . . . . ?
C46 C47 C48 C43 0.1(4) . . . . ?
C44 C43 C48 C47 0.1(4) . . . . ?
C41 C43 C48 C47 -178.2(2) . . . . ?
C50 O4 C49 O3 3.6(4) . . . . ?
C50 O4 C49 C46 -176.3(2) . . . . ?
C45 C46 C49 O3 -174.4(3) . . . . ?
C47 C46 C49 O3 4.7(4) . . . . ?
C45 C46 C49 O4 5.6(3) . . . . ?
C47 C46 C49 O4 -175.3(2) . . . . ?

_refine_diff_density_max         0.282
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.038

_shelxl_version_number           2013-2

