# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_exp_11425
_database_code_depnum_ccdc_archive 'CCDC 2081095'
loop_
_audit_author_name
_audit_author_address
'Zhenzhen Gao'
;Liaocheng University
China
;
_audit_update_record             
;
2021-04-30 deposited with the CCDC.	2021-12-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C66 H56 N4 O8 S2'
_chemical_formula_weight         1097.26

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'
O O 0.0492 0.0322 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

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

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

_cell_length_a                   9.7583(3)
_cell_length_b                   21.2841(7)
_cell_length_c                   13.5807(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.287(2)
_cell_angle_gamma                90
_cell_volume                     2818.42(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5919
_cell_measurement_theta_min      3.8320
_cell_measurement_theta_max      71.0950

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_F_000             1152
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    1.351
_shelx_estimated_absorpt_T_min   0.855
_shelx_estimated_absorpt_T_max   0.866
_exptl_absorpt_correction_T_min  0.73560
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10591
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.257
_diffrn_reflns_theta_max         67.236
_diffrn_reflns_theta_full        67.236
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.721
_diffrn_reflns_point_group_measured_fraction_full 0.721
_reflns_number_total             7300
_reflns_number_gt                6529
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.404
_reflns_Friedel_fraction_max     0.428
_reflns_Friedel_fraction_full    0.428

_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       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0579P)²+0.0446P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0040(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 1709 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.026(12)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         7300
_refine_ls_number_parameters     724
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0378
_refine_ls_wR_factor_ref         0.1100
_refine_ls_wR_factor_gt          0.0993
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.83734(9) 0.19362(5) 0.28583(6) 0.0485(3) Uani 1 1 d . . . . .
S2 S 0.46187(10) -0.01300(6) 0.53427(7) 0.0528(3) Uani 1 1 d . . . . .
N1 N 0.8871(3) 0.15863(16) 0.1853(2) 0.0417(7) Uani 1 1 d . . . . .
N2 N 1.1598(3) 0.09789(17) 0.0443(3) 0.0533(8) Uani 1 1 d . . . . .
N3 N 0.4030(3) 0.01764(17) 0.6349(2) 0.0444(7) Uani 1 1 d . . . . .
N4 N 0.1078(3) 0.07145(18) 0.7647(3) 0.0569(9) Uani 1 1 d . . . . .
O1 O 0.8625(3) 0.15102(17) 0.36496(18) 0.0657(9) Uani 1 1 d . . . . .
O2 O 0.9006(3) 0.25409(16) 0.2867(2) 0.0654(9) Uani 1 1 d . . . . .
O3 O 0.7593(4) 0.26109(15) -0.0774(2) 0.0635(8) Uani 1 1 d . . . . .
O4 O 0.7097(3) 0.02975(15) -0.0162(2) 0.0625(8) Uani 1 1 d . . . . .
O5 O 0.3950(3) -0.07220(17) 0.5226(2) 0.0709(10) Uani 1 1 d . . . . .
O6 O 0.4490(3) 0.03368(19) 0.45911(19) 0.0738(10) Uani 1 1 d . . . . .
O7 O 0.5441(3) 0.14361(16) 0.8543(2) 0.0674(9) Uani 1 1 d . . . . .
O8 O 0.4953(4) -0.09237(16) 0.9000(2) 0.0773(10) Uani 1 1 d . . . . .
C1 C 0.6589(4) 0.2044(2) 0.2714(3) 0.0442(9) Uani 1 1 d . . . . .
C2 C 0.6067(4) 0.2605(2) 0.2344(3) 0.0509(10) Uani 1 1 d . . . . .
H2 H 0.665294 0.293234 0.219225 0.061 Uiso 1 1 calc R U . . .
C3 C 0.4673(4) 0.2672(2) 0.2204(3) 0.0562(11) Uani 1 1 d . . . . .
H3 H 0.432181 0.304901 0.195570 0.067 Uiso 1 1 calc R U . . .
C4 C 0.3782(4) 0.2193(2) 0.2423(3) 0.0550(11) Uani 1 1 d . . . . .
C5 C 0.4332(5) 0.1645(2) 0.2817(4) 0.0653(12) Uani 1 1 d . . . . .
H5 H 0.374541 0.132151 0.298689 0.078 Uiso 1 1 calc R U . . .
C6 C 0.5709(4) 0.1566(2) 0.2962(3) 0.0576(11) Uani 1 1 d . . . . .
H6 H 0.605530 0.119226 0.322642 0.069 Uiso 1 1 calc R U . . .
C7 C 0.8510(3) 0.09250(19) 0.1651(3) 0.0395(8) Uani 1 1 d . . . . .
H7 H 0.751008 0.088537 0.165971 0.047 Uiso 1 1 calc R U . . .
C8 C 0.9133(4) 0.0438(2) 0.2338(3) 0.0466(9) Uani 1 1 d . . . . .
C9 C 1.0456(4) 0.0489(3) 0.2753(3) 0.0583(11) Uani 1 1 d . . . . .
H9 H 1.097576 0.084931 0.266447 0.070 Uiso 1 1 calc R U . . .
C10 C 1.0982(5) -0.0016(3) 0.3305(4) 0.0827(18) Uani 1 1 d . . . . .
H10 H 1.186553 0.000739 0.358541 0.099 Uiso 1 1 calc R U . . .
C11 C 1.0212(8) -0.0548(3) 0.3440(4) 0.096(2) Uani 1 1 d . . . . .
H11 H 1.057647 -0.088094 0.380884 0.115 Uiso 1 1 calc R U . . .
C12 C 0.8943(8) -0.0588(3) 0.3042(4) 0.0895(18) Uani 1 1 d . . . . .
H12 H 0.842993 -0.094972 0.313518 0.107 Uiso 1 1 calc R U . . .
C13 C 0.8384(5) -0.0102(2) 0.2499(3) 0.0658(12) Uani 1 1 d . . . . .
H13 H 0.749274 -0.013549 0.223536 0.079 Uiso 1 1 calc R U . . .
C14 C 0.8941(3) 0.08662(18) 0.0564(3) 0.0371(8) Uani 1 1 d . . . . .
C15 C 0.8311(4) 0.02783(19) 0.0047(3) 0.0428(9) Uani 1 1 d . . . . .
C16 C 0.9169(4) -0.02664(19) -0.0209(3) 0.0492(9) Uani 1 1 d . . . . .
C17 C 0.8805(7) -0.0595(2) -0.1074(4) 0.0766(15) Uani 1 1 d . . . . .
H17 H 0.803672 -0.047825 -0.145832 0.092 Uiso 1 1 calc R U . . .
C18 C 0.9603(9) -0.1095(3) -0.1345(5) 0.097(2) Uani 1 1 d . . . . .
H18 H 0.939043 -0.130601 -0.193139 0.117 Uiso 1 1 calc R U . . .
C19 C 1.0703(7) -0.1285(3) -0.0766(5) 0.091(2) Uani 1 1 d . . . . .
H19 H 1.122729 -0.162354 -0.096264 0.110 Uiso 1 1 calc R U . . .
C20 C 1.1044(5) -0.0984(2) 0.0099(5) 0.0707(14) Uani 1 1 d . . . . .
H20 H 1.177496 -0.112519 0.050020 0.085 Uiso 1 1 calc R U . . .
C21 C 1.0287(4) -0.0467(2) 0.0371(3) 0.0552(10) Uani 1 1 d . . . . .
H21 H 1.053055 -0.025136 0.094793 0.066 Uiso 1 1 calc R U . . .
C22 C 0.8316(3) 0.14842(18) 0.0132(2) 0.0376(8) Uani 1 1 d . . . . .
H22 H 0.731560 0.144413 0.012327 0.045 Uiso 1 1 calc R U . . .
C23 C 0.8739(4) 0.19614(19) 0.0932(2) 0.0432(8) Uani 1 1 d . . . . .
H23A H 0.960483 0.215851 0.078820 0.052 Uiso 1 1 calc R U . . .
H23B H 0.804625 0.228499 0.098643 0.052 Uiso 1 1 calc R U . . .
C24 C 0.8727(4) 0.1634(2) -0.0907(3) 0.0443(9) Uani 1 1 d . . . . .
H24A H 0.971538 0.168292 -0.090948 0.053 Uiso 1 1 calc R U . . .
H24B H 0.848044 0.128211 -0.133336 0.053 Uiso 1 1 calc R U . . .
C25 C 0.8058(4) 0.2221(2) -0.1319(3) 0.0432(9) Uani 1 1 d . . . . .
C26 C 0.8026(4) 0.2323(2) -0.2407(3) 0.0441(9) Uani 1 1 d . . . . .
C27 C 0.7559(5) 0.2897(2) -0.2763(3) 0.0574(11) Uani 1 1 d . . . . .
H27 H 0.727973 0.320378 -0.232681 0.069 Uiso 1 1 calc R U . . .
C28 C 0.7506(5) 0.3017(3) -0.3768(3) 0.0673(13) Uani 1 1 d . . . . .
H28 H 0.718848 0.340322 -0.400249 0.081 Uiso 1 1 calc R U . . .
C29 C 0.7919(5) 0.2569(3) -0.4416(3) 0.0717(15) Uani 1 1 d . . . . .
H29 H 0.788051 0.265212 -0.508917 0.086 Uiso 1 1 calc R U . . .
C30 C 0.8391(5) 0.1997(3) -0.4075(3) 0.0696(13) Uani 1 1 d . . . . .
H30 H 0.867777 0.169326 -0.451381 0.083 Uiso 1 1 calc R U . . .
C31 C 0.8435(4) 0.1876(3) -0.3067(3) 0.0574(11) Uani 1 1 d . . . . .
H31 H 0.874440 0.148819 -0.283631 0.069 Uiso 1 1 calc R U . . .
C32 C 0.2262(4) 0.2269(3) 0.2255(4) 0.0730(14) Uani 1 1 d . . . . .
H32A H 0.204844 0.270518 0.215896 0.110 Uiso 1 1 calc R U . . .
H32B H 0.180201 0.211459 0.281859 0.110 Uiso 1 1 calc R U . . .
H32C H 0.196384 0.203500 0.168155 0.110 Uiso 1 1 calc R U . . .
C33 C 1.0446(4) 0.09054(17) 0.0501(3) 0.0387(8) Uani 1 1 d . . . . .
C34 C 0.6376(4) -0.0284(2) 0.5567(3) 0.0481(9) Uani 1 1 d . . . . .
C35 C 0.7319(4) 0.0190(2) 0.5445(4) 0.0658(12) Uani 1 1 d . . . . .
H35 H 0.703331 0.058806 0.524390 0.079 Uiso 1 1 calc R U . . .
C36 C 0.8688(5) 0.0065(3) 0.5626(4) 0.0751(15) Uani 1 1 d . . . . .
H36 H 0.932241 0.038480 0.554349 0.090 Uiso 1 1 calc R U . . .
C37 C 0.9148(4) -0.0516(3) 0.5925(4) 0.0619(12) Uani 1 1 d . . . . .
C38 C 0.8188(5) -0.0980(2) 0.6046(4) 0.0634(12) Uani 1 1 d . . . . .
H38 H 0.847771 -0.137684 0.625141 0.076 Uiso 1 1 calc R U . . .
C39 C 0.6808(4) -0.0871(2) 0.5872(3) 0.0583(11) Uani 1 1 d . . . . .
H39 H 0.617500 -0.119127 0.595835 0.070 Uiso 1 1 calc R U . . .
C40 C 0.4302(3) 0.0841(2) 0.6613(3) 0.0428(9) Uani 1 1 d . . . . .
H40 H 0.529743 0.090207 0.666540 0.051 Uiso 1 1 calc R U . . .
C41 C 0.3703(4) 0.1333(2) 0.5930(3) 0.0503(10) Uani 1 1 d . . . . .
C42 C 0.4396(5) 0.1894(3) 0.5861(4) 0.0696(13) Uani 1 1 d . . . . .
H42 H 0.526375 0.193568 0.616165 0.084 Uiso 1 1 calc R U . . .
C43 C 0.3819(8) 0.2391(3) 0.5353(5) 0.100(2) Uani 1 1 d . . . . .
H43 H 0.429094 0.276929 0.531383 0.120 Uiso 1 1 calc R U . . .
C44 C 0.2562(8) 0.2328(4) 0.4908(5) 0.099(2) Uani 1 1 d . . . . .
H44 H 0.216458 0.266722 0.457286 0.119 Uiso 1 1 calc R U . . .
C45 C 0.1867(6) 0.1771(3) 0.4946(4) 0.0830(18) Uani 1 1 d . . . . .
H45 H 0.101099 0.173104 0.462622 0.100 Uiso 1 1 calc R U . . .
C46 C 0.2431(4) 0.1269(3) 0.5457(3) 0.0594(12) Uani 1 1 d . . . . .
H46 H 0.196054 0.088933 0.548234 0.071 Uiso 1 1 calc R U . . .
C47 C 0.3742(3) 0.08541(18) 0.7675(2) 0.0374(8) Uani 1 1 d . . . . .
C48 C 0.4258(4) 0.1433(2) 0.8262(3) 0.0464(9) Uani 1 1 d . . . . .
C49 C 0.3305(4) 0.1964(2) 0.8494(3) 0.0490(9) Uani 1 1 d . . . . .
C50 C 0.2319(4) 0.2178(2) 0.7821(3) 0.0554(10) Uani 1 1 d . . . . .
H50 H 0.219865 0.197910 0.721454 0.066 Uiso 1 1 calc R U . . .
C51 C 0.1508(5) 0.2687(2) 0.8043(5) 0.0739(14) Uani 1 1 d . . . . .
H51 H 0.086479 0.284194 0.758157 0.089 Uiso 1 1 calc R U . . .
C52 C 0.1669(6) 0.2962(3) 0.8966(5) 0.091(2) Uani 1 1 d . . . . .
H52 H 0.112550 0.330263 0.912804 0.109 Uiso 1 1 calc R U . . .
C53 C 0.2608(8) 0.2738(3) 0.9626(5) 0.0917(19) Uani 1 1 d . . . . .
H53 H 0.268153 0.291906 1.024946 0.110 Uiso 1 1 calc R U . . .
C54 C 0.3470(6) 0.2245(2) 0.9404(3) 0.0683(13) Uani 1 1 d . . . . .
H54 H 0.414334 0.210768 0.985799 0.082 Uiso 1 1 calc R U . . .
C55 C 0.4350(3) 0.02337(19) 0.8091(3) 0.0399(8) Uani 1 1 d . . . . .
H55 H 0.534514 0.029092 0.816802 0.048 Uiso 1 1 calc R U . . .
C56 C 0.4089(4) -0.0222(2) 0.7255(2) 0.0443(9) Uani 1 1 d . . . . .
H56A H 0.482449 -0.052775 0.722974 0.053 Uiso 1 1 calc R U . . .
H56B H 0.322933 -0.044324 0.732915 0.053 Uiso 1 1 calc R U . . .
C57 C 0.3833(4) 0.0058(2) 0.9097(3) 0.0498(10) Uani 1 1 d . . . . .
H57A H 0.399181 0.040725 0.954544 0.060 Uiso 1 1 calc R U . . .
H57B H 0.285161 -0.001339 0.903688 0.060 Uiso 1 1 calc R U . . .
C58 C 0.4511(4) -0.0518(2) 0.9529(3) 0.0507(10) Uani 1 1 d . . . . .
C59 C 0.4627(4) -0.0592(2) 1.0625(3) 0.0463(9) Uani 1 1 d . . . . .
C60 C 0.4302(4) -0.0120(2) 1.1275(3) 0.0544(10) Uani 1 1 d . . . . .
H60 H 0.397020 0.026263 1.103800 0.065 Uiso 1 1 calc R U . . .
C61 C 0.4470(5) -0.0218(3) 1.2274(3) 0.0656(12) Uani 1 1 d . . . . .
H61 H 0.425953 0.010260 1.270805 0.079 Uiso 1 1 calc R U . . .
C62 C 0.4947(5) -0.0784(3) 1.2638(3) 0.0697(14) Uani 1 1 d . . . . .
H62 H 0.506030 -0.084746 1.331442 0.084 Uiso 1 1 calc R U . . .
C63 C 0.5252(5) -0.1253(3) 1.1992(4) 0.0736(14) Uani 1 1 d . . . . .
H63 H 0.558147 -0.163674 1.223007 0.088 Uiso 1 1 calc R U . . .
C64 C 0.5074(5) -0.1160(2) 1.0997(3) 0.0664(13) Uani 1 1 d . . . . .
H64 H 0.525707 -0.148683 1.056701 0.080 Uiso 1 1 calc R U . . .
C65 C 1.0640(5) -0.0647(3) 0.6136(4) 0.0892(19) Uani 1 1 d . . . . .
H65A H 1.118135 -0.032755 0.583880 0.134 Uiso 1 1 calc R U . . .
H65B H 1.086963 -0.104966 0.587030 0.134 Uiso 1 1 calc R U . . .
H65C H 1.082539 -0.064798 0.683607 0.134 Uiso 1 1 calc R U . . .
C66 C 0.2235(4) 0.07963(18) 0.7646(3) 0.0400(8) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O1 1.420(3) . ?
S1 O2 1.427(3) . ?
S1 N1 1.646(3) . ?
S1 C1 1.760(4) . ?
S2 O5 1.425(4) . ?
S2 O6 1.426(4) . ?
S2 N3 1.639(3) . ?
S2 C34 1.760(4) . ?
N1 C7 1.474(5) . ?
N1 C23 1.485(5) . ?
N2 C33 1.141(5) . ?
N3 C40 1.480(5) . ?
N3 C56 1.495(5) . ?
N4 C66 1.142(5) . ?
O3 C25 1.212(5) . ?
O4 C15 1.207(4) . ?
O7 C48 1.201(5) . ?
O8 C58 1.214(5) . ?
C1 C6 1.383(6) . ?
C1 C2 1.384(6) . ?
C2 C3 1.373(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.381(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.383(6) . ?
C4 C32 1.500(6) . ?
C5 C6 1.360(6) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.506(5) . ?
C7 C14 1.557(5) . ?
C7 H7 0.9800 . ?
C8 C13 1.383(6) . ?
C8 C9 1.393(5) . ?
C9 C10 1.397(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.375(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.334(9) . ?
C11 H11 0.9300 . ?
C12 C13 1.371(8) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C33 1.476(5) . ?
C14 C15 1.550(5) . ?
C14 C22 1.554(5) . ?
C15 C16 1.480(6) . ?
C16 C21 1.387(6) . ?
C16 C17 1.401(6) . ?
C17 C18 1.377(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.367(9) . ?
C18 H18 0.9300 . ?
C19 C20 1.367(8) . ?
C19 H19 0.9300 . ?
C20 C21 1.384(6) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C24 1.517(5) . ?
C22 C23 1.532(5) . ?
C22 H22 0.9800 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.507(5) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.493(5) . ?
C26 C31 1.377(6) . ?
C26 C27 1.384(6) . ?
C27 C28 1.387(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.369(7) . ?
C28 H28 0.9300 . ?
C29 C30 1.376(7) . ?
C29 H29 0.9300 . ?
C30 C31 1.391(6) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C34 C39 1.378(6) . ?
C34 C35 1.379(6) . ?
C35 C36 1.374(6) . ?
C35 H35 0.9300 . ?
C36 C37 1.371(7) . ?
C36 H36 0.9300 . ?
C37 C38 1.376(7) . ?
C37 C65 1.499(6) . ?
C38 C39 1.377(6) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 C41 1.501(5) . ?
C40 C47 1.563(5) . ?
C40 H40 0.9800 . ?
C41 C42 1.377(7) . ?
C41 C46 1.382(5) . ?
C42 C43 1.372(7) . ?
C42 H42 0.9300 . ?
C43 C44 1.353(9) . ?
C43 H43 0.9300 . ?
C44 C45 1.368(9) . ?
C44 H44 0.9300 . ?
C45 C46 1.377(7) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C47 C66 1.475(5) . ?
C47 C48 1.542(5) . ?
C47 C55 1.546(5) . ?
C48 C49 1.505(6) . ?
C49 C54 1.377(6) . ?
C49 C50 1.377(6) . ?
C50 C51 1.381(6) . ?
C50 H50 0.9300 . ?
C51 C52 1.386(8) . ?
C51 H51 0.9300 . ?
C52 C53 1.344(9) . ?
C52 H52 0.9300 . ?
C53 C54 1.386(8) . ?
C53 H53 0.9300 . ?
C54 H54 0.9300 . ?
C55 C56 1.508(5) . ?
C55 C57 1.522(5) . ?
C55 H55 0.9800 . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 C58 1.500(6) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 C59 1.496(5) . ?
C59 C64 1.376(6) . ?
C59 C60 1.382(6) . ?
C60 C61 1.375(6) . ?
C60 H60 0.9300 . ?
C61 C62 1.377(7) . ?
C61 H61 0.9300 . ?
C62 C63 1.370(7) . ?
C62 H62 0.9300 . ?
C63 C64 1.370(6) . ?
C63 H63 0.9300 . ?
C64 H64 0.9300 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 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 O2 120.5(2) . . ?
O1 S1 N1 106.92(18) . . ?
O2 S1 N1 105.86(18) . . ?
O1 S1 C1 107.95(19) . . ?
O2 S1 C1 107.97(19) . . ?
N1 S1 C1 106.90(16) . . ?
O5 S2 O6 120.6(2) . . ?
O5 S2 N3 105.70(19) . . ?
O6 S2 N3 107.21(19) . . ?
O5 S2 C34 107.1(2) . . ?
O6 S2 C34 108.1(2) . . ?
N3 S2 C34 107.54(16) . . ?
C7 N1 C23 110.2(3) . . ?
C7 N1 S1 120.6(2) . . ?
C23 N1 S1 115.9(3) . . ?
C40 N3 C56 110.0(3) . . ?
C40 N3 S2 121.1(3) . . ?
C56 N3 S2 117.2(3) . . ?
C6 C1 C2 120.0(3) . . ?
C6 C1 S1 119.9(3) . . ?
C2 C1 S1 120.1(3) . . ?
C3 C2 C1 119.2(4) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C2 C3 C4 121.5(4) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C3 C4 C5 117.9(4) . . ?
C3 C4 C32 121.0(4) . . ?
C5 C4 C32 121.1(4) . . ?
C6 C5 C4 121.8(4) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C5 C6 C1 119.5(4) . . ?
C5 C6 H6 120.2 . . ?
C1 C6 H6 120.2 . . ?
N1 C7 C8 117.1(3) . . ?
N1 C7 C14 100.4(3) . . ?
C8 C7 C14 114.5(3) . . ?
N1 C7 H7 108.1 . . ?
C8 C7 H7 108.1 . . ?
C14 C7 H7 108.1 . . ?
C13 C8 C9 119.2(4) . . ?
C13 C8 C7 117.8(4) . . ?
C9 C8 C7 122.8(4) . . ?
C8 C9 C10 118.2(5) . . ?
C8 C9 H9 120.9 . . ?
C10 C9 H9 120.9 . . ?
C11 C10 C9 121.0(5) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C12 C11 C10 120.1(5) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 120.9(6) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C12 C13 C8 120.7(5) . . ?
C12 C13 H13 119.7 . . ?
C8 C13 H13 119.7 . . ?
C33 C14 C15 113.4(3) . . ?
C33 C14 C22 107.9(3) . . ?
C15 C14 C22 111.7(3) . . ?
C33 C14 C7 110.9(3) . . ?
C15 C14 C7 112.1(3) . . ?
C22 C14 C7 100.0(3) . . ?
O4 C15 C16 122.1(4) . . ?
O4 C15 C14 116.6(3) . . ?
C16 C15 C14 121.4(3) . . ?
C21 C16 C17 119.4(5) . . ?
C21 C16 C15 123.2(4) . . ?
C17 C16 C15 117.4(4) . . ?
C18 C17 C16 118.9(6) . . ?
C18 C17 H17 120.6 . . ?
C16 C17 H17 120.6 . . ?
C19 C18 C17 120.9(5) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C18 C19 C20 121.0(5) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C19 C20 C21 119.2(5) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 H20 120.4 . . ?
C20 C21 C16 120.6(5) . . ?
C20 C21 H21 119.7 . . ?
C16 C21 H21 119.7 . . ?
C24 C22 C23 116.6(3) . . ?
C24 C22 C14 114.4(3) . . ?
C23 C22 C14 101.7(3) . . ?
C24 C22 H22 107.9 . . ?
C23 C22 H22 107.9 . . ?
C14 C22 H22 107.9 . . ?
N1 C23 C22 104.6(3) . . ?
N1 C23 H23A 110.8 . . ?
C22 C23 H23A 110.8 . . ?
N1 C23 H23B 110.8 . . ?
C22 C23 H23B 110.8 . . ?
H23A C23 H23B 108.9 . . ?
C25 C24 C22 113.1(3) . . ?
C25 C24 H24A 109.0 . . ?
C22 C24 H24A 109.0 . . ?
C25 C24 H24B 109.0 . . ?
C22 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
O3 C25 C26 120.7(4) . . ?
O3 C25 C24 120.6(3) . . ?
C26 C25 C24 118.7(3) . . ?
C31 C26 C27 118.8(4) . . ?
C31 C26 C25 123.3(4) . . ?
C27 C26 C25 117.9(4) . . ?
C26 C27 C28 120.4(4) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C29 C28 C27 120.3(5) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C28 C29 C30 120.2(4) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C29 C30 C31 119.4(5) . . ?
C29 C30 H30 120.3 . . ?
C31 C30 H30 120.3 . . ?
C26 C31 C30 121.0(5) . . ?
C26 C31 H31 119.5 . . ?
C30 C31 H31 119.5 . . ?
C4 C32 H32A 109.5 . . ?
C4 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C4 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N2 C33 C14 175.3(4) . . ?
C39 C34 C35 120.1(4) . . ?
C39 C34 S2 120.3(3) . . ?
C35 C34 S2 119.6(3) . . ?
C36 C35 C34 119.1(5) . . ?
C36 C35 H35 120.5 . . ?
C34 C35 H35 120.5 . . ?
C37 C36 C35 122.1(5) . . ?
C37 C36 H36 118.9 . . ?
C35 C36 H36 118.9 . . ?
C36 C37 C38 117.8(4) . . ?
C36 C37 C65 122.0(5) . . ?
C38 C37 C65 120.3(5) . . ?
C37 C38 C39 121.6(5) . . ?
C37 C38 H38 119.2 . . ?
C39 C38 H38 119.2 . . ?
C38 C39 C34 119.3(4) . . ?
C38 C39 H39 120.4 . . ?
C34 C39 H39 120.4 . . ?
N3 C40 C41 117.1(3) . . ?
N3 C40 C47 100.1(3) . . ?
C41 C40 C47 114.5(3) . . ?
N3 C40 H40 108.2 . . ?
C41 C40 H40 108.2 . . ?
C47 C40 H40 108.2 . . ?
C42 C41 C46 119.2(5) . . ?
C42 C41 C40 117.8(4) . . ?
C46 C41 C40 122.6(4) . . ?
C43 C42 C41 120.7(5) . . ?
C43 C42 H42 119.6 . . ?
C41 C42 H42 119.6 . . ?
C44 C43 C42 119.6(6) . . ?
C44 C43 H43 120.2 . . ?
C42 C43 H43 120.2 . . ?
C43 C44 C45 120.7(6) . . ?
C43 C44 H44 119.6 . . ?
C45 C44 H44 119.6 . . ?
C44 C45 C46 120.2(5) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C45 C46 C41 119.4(5) . . ?
C45 C46 H46 120.3 . . ?
C41 C46 H46 120.3 . . ?
C66 C47 C48 112.7(3) . . ?
C66 C47 C55 107.8(3) . . ?
C48 C47 C55 112.4(3) . . ?
C66 C47 C40 111.0(3) . . ?
C48 C47 C40 111.9(3) . . ?
C55 C47 C40 100.3(3) . . ?
O7 C48 C49 121.6(4) . . ?
O7 C48 C47 117.3(4) . . ?
C49 C48 C47 121.1(3) . . ?
C54 C49 C50 120.4(4) . . ?
C54 C49 C48 117.6(4) . . ?
C50 C49 C48 122.1(4) . . ?
C49 C50 C51 120.4(5) . . ?
C49 C50 H50 119.8 . . ?
C51 C50 H50 119.8 . . ?
C50 C51 C52 118.9(5) . . ?
C50 C51 H51 120.6 . . ?
C52 C51 H51 120.6 . . ?
C53 C52 C51 120.2(5) . . ?
C53 C52 H52 119.9 . . ?
C51 C52 H52 119.9 . . ?
C52 C53 C54 121.8(6) . . ?
C52 C53 H53 119.1 . . ?
C54 C53 H53 119.1 . . ?
C49 C54 C53 118.3(5) . . ?
C49 C54 H54 120.9 . . ?
C53 C54 H54 120.9 . . ?
C56 C55 C57 117.7(3) . . ?
C56 C55 C47 102.9(3) . . ?
C57 C55 C47 113.7(3) . . ?
C56 C55 H55 107.3 . . ?
C57 C55 H55 107.3 . . ?
C47 C55 H55 107.3 . . ?
N3 C56 C55 104.7(3) . . ?
N3 C56 H56A 110.8 . . ?
C55 C56 H56A 110.8 . . ?
N3 C56 H56B 110.8 . . ?
C55 C56 H56B 110.8 . . ?
H56A C56 H56B 108.9 . . ?
C58 C57 C55 113.3(3) . . ?
C58 C57 H57A 108.9 . . ?
C55 C57 H57A 108.9 . . ?
C58 C57 H57B 108.9 . . ?
C55 C57 H57B 108.9 . . ?
H57A C57 H57B 107.7 . . ?
O8 C58 C59 119.9(4) . . ?
O8 C58 C57 120.8(4) . . ?
C59 C58 C57 119.3(4) . . ?
C64 C59 C60 118.7(4) . . ?
C64 C59 C58 117.9(4) . . ?
C60 C59 C58 123.3(4) . . ?
C61 C60 C59 120.0(4) . . ?
C61 C60 H60 120.0 . . ?
C59 C60 H60 120.0 . . ?
C60 C61 C62 120.8(5) . . ?
C60 C61 H61 119.6 . . ?
C62 C61 H61 119.6 . . ?
C63 C62 C61 119.1(4) . . ?
C63 C62 H62 120.4 . . ?
C61 C62 H62 120.4 . . ?
C64 C63 C62 120.3(5) . . ?
C64 C63 H63 119.9 . . ?
C62 C63 H63 119.9 . . ?
C63 C64 C59 121.1(5) . . ?
C63 C64 H64 119.5 . . ?
C59 C64 H64 119.5 . . ?
C37 C65 H65A 109.5 . . ?
C37 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C37 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
N4 C66 C47 175.7(4) . . ?

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
O1 S1 N1 C7 44.7(3) . . . . ?
O2 S1 N1 C7 174.4(3) . . . . ?
C1 S1 N1 C7 -70.7(3) . . . . ?
O1 S1 N1 C23 -178.1(3) . . . . ?
O2 S1 N1 C23 -48.4(3) . . . . ?
C1 S1 N1 C23 66.5(3) . . . . ?
O5 S2 N3 C40 -168.9(3) . . . . ?
O6 S2 N3 C40 -39.1(3) . . . . ?
C34 S2 N3 C40 77.0(3) . . . . ?
O5 S2 N3 C56 51.6(3) . . . . ?
O6 S2 N3 C56 -178.5(3) . . . . ?
C34 S2 N3 C56 -62.5(3) . . . . ?
O1 S1 C1 C6 -29.5(4) . . . . ?
O2 S1 C1 C6 -161.3(3) . . . . ?
N1 S1 C1 C6 85.2(4) . . . . ?
O1 S1 C1 C2 151.2(3) . . . . ?
O2 S1 C1 C2 19.4(4) . . . . ?
N1 S1 C1 C2 -94.1(3) . . . . ?
C6 C1 C2 C3 -1.7(6) . . . . ?
S1 C1 C2 C3 177.7(3) . . . . ?
C1 C2 C3 C4 -0.1(7) . . . . ?
C2 C3 C4 C5 1.8(7) . . . . ?
C2 C3 C4 C32 -179.3(4) . . . . ?
C3 C4 C5 C6 -1.9(7) . . . . ?
C32 C4 C5 C6 179.2(5) . . . . ?
C4 C5 C6 C1 0.2(7) . . . . ?
C2 C1 C6 C5 1.6(6) . . . . ?
S1 C1 C6 C5 -177.7(4) . . . . ?
C23 N1 C7 C8 154.4(3) . . . . ?
S1 N1 C7 C8 -66.2(4) . . . . ?
C23 N1 C7 C14 29.9(3) . . . . ?
S1 N1 C7 C14 169.2(2) . . . . ?
N1 C7 C8 C13 149.0(4) . . . . ?
C14 C7 C8 C13 -93.8(4) . . . . ?
N1 C7 C8 C9 -35.8(5) . . . . ?
C14 C7 C8 C9 81.3(5) . . . . ?
C13 C8 C9 C10 1.0(6) . . . . ?
C7 C8 C9 C10 -174.1(4) . . . . ?
C8 C9 C10 C11 -0.3(8) . . . . ?
C9 C10 C11 C12 -0.1(9) . . . . ?
C10 C11 C12 C13 -0.2(10) . . . . ?
C11 C12 C13 C8 0.9(9) . . . . ?
C9 C8 C13 C12 -1.3(7) . . . . ?
C7 C8 C13 C12 174.0(4) . . . . ?
N1 C7 C14 C33 68.4(3) . . . . ?
C8 C7 C14 C33 -58.0(4) . . . . ?
N1 C7 C14 C15 -163.7(3) . . . . ?
C8 C7 C14 C15 70.0(4) . . . . ?
N1 C7 C14 C22 -45.2(3) . . . . ?
C8 C7 C14 C22 -171.6(3) . . . . ?
C33 C14 C15 O4 -160.8(3) . . . . ?
C22 C14 C15 O4 -38.7(5) . . . . ?
C7 C14 C15 O4 72.6(4) . . . . ?
C33 C14 C15 C16 16.9(5) . . . . ?
C22 C14 C15 C16 139.0(3) . . . . ?
C7 C14 C15 C16 -109.7(4) . . . . ?
O4 C15 C16 C21 -147.0(4) . . . . ?
C14 C15 C16 C21 35.4(6) . . . . ?
O4 C15 C16 C17 31.9(6) . . . . ?
C14 C15 C16 C17 -145.7(4) . . . . ?
C21 C16 C17 C18 -2.6(7) . . . . ?
C15 C16 C17 C18 178.4(4) . . . . ?
C16 C17 C18 C19 2.5(9) . . . . ?
C17 C18 C19 C20 -0.1(9) . . . . ?
C18 C19 C20 C21 -2.2(8) . . . . ?
C19 C20 C21 C16 2.0(7) . . . . ?
C17 C16 C21 C20 0.4(7) . . . . ?
C15 C16 C21 C20 179.3(4) . . . . ?
C33 C14 C22 C24 55.4(4) . . . . ?
C15 C14 C22 C24 -69.9(4) . . . . ?
C7 C14 C22 C24 171.3(3) . . . . ?
C33 C14 C22 C23 -71.3(3) . . . . ?
C15 C14 C22 C23 163.5(3) . . . . ?
C7 C14 C22 C23 44.7(3) . . . . ?
C7 N1 C23 C22 -1.9(4) . . . . ?
S1 N1 C23 C22 -143.3(2) . . . . ?
C24 C22 C23 N1 -152.3(3) . . . . ?
C14 C22 C23 N1 -27.1(3) . . . . ?
C23 C22 C24 C25 -63.9(4) . . . . ?
C14 C22 C24 C25 177.6(3) . . . . ?
C22 C24 C25 O3 20.1(5) . . . . ?
C22 C24 C25 C26 -162.1(3) . . . . ?
O3 C25 C26 C31 -174.5(4) . . . . ?
C24 C25 C26 C31 7.7(6) . . . . ?
O3 C25 C26 C27 5.4(6) . . . . ?
C24 C25 C26 C27 -172.4(4) . . . . ?
C31 C26 C27 C28 0.0(6) . . . . ?
C25 C26 C27 C28 -179.9(4) . . . . ?
C26 C27 C28 C29 -0.2(7) . . . . ?
C27 C28 C29 C30 0.0(8) . . . . ?
C28 C29 C30 C31 0.5(8) . . . . ?
C27 C26 C31 C30 0.4(6) . . . . ?
C25 C26 C31 C30 -179.7(4) . . . . ?
C29 C30 C31 C26 -0.7(7) . . . . ?
O5 S2 C34 C39 -18.2(4) . . . . ?
O6 S2 C34 C39 -149.5(3) . . . . ?
N3 S2 C34 C39 95.0(4) . . . . ?
O5 S2 C34 C35 162.5(4) . . . . ?
O6 S2 C34 C35 31.1(4) . . . . ?
N3 S2 C34 C35 -84.3(4) . . . . ?
C39 C34 C35 C36 0.4(7) . . . . ?
S2 C34 C35 C36 179.8(4) . . . . ?
C34 C35 C36 C37 0.0(8) . . . . ?
C35 C36 C37 C38 -0.3(8) . . . . ?
C35 C36 C37 C65 -179.0(5) . . . . ?
C36 C37 C38 C39 0.3(8) . . . . ?
C65 C37 C38 C39 179.0(5) . . . . ?
C37 C38 C39 C34 0.0(7) . . . . ?
C35 C34 C39 C38 -0.4(7) . . . . ?
S2 C34 C39 C38 -179.7(3) . . . . ?
C56 N3 C40 C41 -153.7(3) . . . . ?
S2 N3 C40 C41 64.2(4) . . . . ?
C56 N3 C40 C47 -29.4(3) . . . . ?
S2 N3 C40 C47 -171.4(2) . . . . ?
N3 C40 C41 C42 -150.1(4) . . . . ?
C47 C40 C41 C42 93.2(4) . . . . ?
N3 C40 C41 C46 36.7(5) . . . . ?
C47 C40 C41 C46 -80.0(5) . . . . ?
C46 C41 C42 C43 1.9(8) . . . . ?
C40 C41 C42 C43 -171.5(5) . . . . ?
C41 C42 C43 C44 -0.5(10) . . . . ?
C42 C43 C44 C45 -1.1(11) . . . . ?
C43 C44 C45 C46 1.3(10) . . . . ?
C44 C45 C46 C41 0.1(8) . . . . ?
C42 C41 C46 C45 -1.6(7) . . . . ?
C40 C41 C46 C45 171.4(4) . . . . ?
N3 C40 C47 C66 -69.8(3) . . . . ?
C41 C40 C47 C66 56.4(4) . . . . ?
N3 C40 C47 C48 163.4(3) . . . . ?
C41 C40 C47 C48 -70.5(4) . . . . ?
N3 C40 C47 C55 44.1(3) . . . . ?
C41 C40 C47 C55 170.2(3) . . . . ?
C66 C47 C48 O7 161.3(4) . . . . ?
C55 C47 C48 O7 39.2(5) . . . . ?
C40 C47 C48 O7 -72.7(4) . . . . ?
C66 C47 C48 C49 -17.2(5) . . . . ?
C55 C47 C48 C49 -139.3(3) . . . . ?
C40 C47 C48 C49 108.7(4) . . . . ?
O7 C48 C49 C54 -36.6(6) . . . . ?
C47 C48 C49 C54 141.8(4) . . . . ?
O7 C48 C49 C50 141.9(5) . . . . ?
C47 C48 C49 C50 -39.6(6) . . . . ?
C54 C49 C50 C51 1.6(7) . . . . ?
C48 C49 C50 C51 -176.8(4) . . . . ?
C49 C50 C51 C52 -2.4(7) . . . . ?
C50 C51 C52 C53 0.5(8) . . . . ?
C51 C52 C53 C54 2.2(9) . . . . ?
C50 C49 C54 C53 1.0(7) . . . . ?
C48 C49 C54 C53 179.5(4) . . . . ?
C52 C53 C54 C49 -2.9(8) . . . . ?
C66 C47 C55 C56 72.4(3) . . . . ?
C48 C47 C55 C56 -162.9(3) . . . . ?
C40 C47 C55 C56 -43.8(3) . . . . ?
C66 C47 C55 C57 -56.1(4) . . . . ?
C48 C47 C55 C57 68.7(4) . . . . ?
C40 C47 C55 C57 -172.3(3) . . . . ?
C40 N3 C56 C55 2.3(4) . . . . ?
S2 N3 C56 C55 146.0(2) . . . . ?
C57 C55 C56 N3 152.3(3) . . . . ?
C47 C55 C56 N3 26.3(3) . . . . ?
C56 C55 C57 C58 64.0(4) . . . . ?
C47 C55 C57 C58 -175.5(3) . . . . ?
C55 C57 C58 O8 -28.1(6) . . . . ?
C55 C57 C58 C59 152.5(4) . . . . ?
O8 C58 C59 C64 -8.5(7) . . . . ?
C57 C58 C59 C64 170.9(4) . . . . ?
O8 C58 C59 C60 171.9(4) . . . . ?
C57 C58 C59 C60 -8.6(6) . . . . ?
C64 C59 C60 C61 2.1(7) . . . . ?
C58 C59 C60 C61 -178.3(4) . . . . ?
C59 C60 C61 C62 -0.7(7) . . . . ?
C60 C61 C62 C63 -0.1(8) . . . . ?
C61 C62 C63 C64 -0.5(8) . . . . ?
C62 C63 C64 C59 2.0(8) . . . . ?
C60 C59 C64 C63 -2.8(7) . . . . ?
C58 C59 C64 C63 177.6(5) . . . . ?

_refine_diff_density_max         0.217
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.035

