# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_d8v21122
_database_code_depnum_ccdc_archive 'CCDC 2064517'
loop_
_audit_author_name
_audit_author_address
'Min Shi'
;Shanghai Institute of Organic Chemistry
China
;
_audit_update_record             
;
2021-02-23 deposited with the CCDC.	2021-11-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C62 H68 N2 O5 S2'
_chemical_formula_weight         985.30

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   11.1766(4)
_cell_length_b                   14.1911(7)
_cell_length_c                   17.3803(7)
_cell_angle_alpha                79.0480(10)
_cell_angle_beta                 84.9910(10)
_cell_angle_gamma                89.9570(10)
_cell_volume                     2695.8(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    213(2)
_cell_measurement_reflns_used    9957
_cell_measurement_theta_min      4.721
_cell_measurement_theta_max      54.421

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_F_000             1052
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.150
_shelx_estimated_absorpt_T_min   0.971
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4057
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      213(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40729
_diffrn_reflns_av_unetI/netI     0.0708
_diffrn_reflns_av_R_equivalents  0.0790
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.829
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_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 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10595
_reflns_number_gt                7914
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_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)+(0.0790P)²+1.6295P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10595
_refine_ls_number_parameters     644
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0852
_refine_ls_R_factor_gt           0.0621
_refine_ls_wR_factor_ref         0.1750
_refine_ls_wR_factor_gt          0.1537
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_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 0.76925(5) 0.57617(4) 0.06469(3) 0.02958(16) Uani 1 1 d . . . . .
O1 O 0.85208(16) 0.58239(14) -0.00409(10) 0.0395(4) Uani 1 1 d . . . . .
O2 O 0.70526(16) 0.65939(12) 0.07896(10) 0.0374(4) Uani 1 1 d . . . . .
N1 N 0.84577(17) 0.54278(15) 0.14042(11) 0.0283(4) Uani 1 1 d . . . . .
C1 C 0.9263(2) 0.45959(18) 0.14297(13) 0.0303(5) Uani 1 1 d . . . . .
H1A H 0.9920 0.4728 0.1011 0.036 Uiso 1 1 calc R U . . .
H1B H 0.8819 0.4021 0.1373 0.036 Uiso 1 1 calc R U . . .
C2 C 0.9750(2) 0.44630(18) 0.22513(13) 0.0272(5) Uani 1 1 d . . . . .
C3 C 1.0725(2) 0.52162(18) 0.22909(14) 0.0301(5) Uani 1 1 d . . . . .
C4 C 1.1829(2) 0.5508(2) 0.17461(17) 0.0433(7) Uani 1 1 d . . . . .
H4A H 1.2017 0.6195 0.1585 0.052 Uiso 1 1 calc R U . . .
H4B H 1.2047 0.5123 0.1344 0.052 Uiso 1 1 calc R U . . .
C5 C 1.1936(2) 0.5048(2) 0.25968(17) 0.0443(7) Uani 1 1 d . . . . .
H5A H 1.2217 0.4386 0.2709 0.053 Uiso 1 1 calc R U . . .
H5B H 1.2187 0.5458 0.2950 0.053 Uiso 1 1 calc R U . . .
C6 C 0.9798(2) 0.58612(19) 0.25939(14) 0.0323(5) Uani 1 1 d . . . . .
C7 C 0.9633(3) 0.6897(2) 0.22532(16) 0.0425(6) Uani 1 1 d . . . . .
H7A H 0.8813 0.7116 0.2174 0.051 Uiso 1 1 calc R U . . .
H7B H 1.0253 0.7218 0.1857 0.051 Uiso 1 1 calc R U . . .
C8 C 0.9959(3) 0.6604(2) 0.30869(17) 0.0458(7) Uani 1 1 d . . . . .
H8A H 1.0778 0.6746 0.3197 0.055 Uiso 1 1 calc R U . . .
H8B H 0.9338 0.6644 0.3513 0.055 Uiso 1 1 calc R U . . .
C9 C 0.8816(2) 0.50591(18) 0.27235(13) 0.0282(5) Uani 1 1 d . . . . .
C10 C 0.7811(2) 0.53123(19) 0.21896(13) 0.0311(5) Uani 1 1 d . . . . .
H10A H 0.7205 0.4795 0.2273 0.037 Uiso 1 1 calc R U . . .
H10B H 0.7422 0.5909 0.2271 0.037 Uiso 1 1 calc R U . . .
C11 C 0.8408(2) 0.46737(18) 0.35776(14) 0.0313(5) Uani 1 1 d . . . . .
C12 C 0.9251(2) 0.4429(2) 0.41153(14) 0.0398(6) Uani 1 1 d . . . . .
H12 H 1.0072 0.4503 0.3942 0.048 Uiso 1 1 calc R U . . .
C13 C 0.8914(3) 0.4079(2) 0.49051(16) 0.0492(7) Uani 1 1 d . . . . .
H13 H 0.9504 0.3918 0.5260 0.059 Uiso 1 1 calc R U . . .
C14 C 0.7728(3) 0.3967(2) 0.51678(17) 0.0555(8) Uani 1 1 d . . . . .
H14 H 0.7496 0.3719 0.5701 0.067 Uiso 1 1 calc R U . . .
C15 C 0.6875(3) 0.4218(3) 0.46484(18) 0.0596(9) Uani 1 1 d . . . . .
H15 H 0.6057 0.4149 0.4830 0.072 Uiso 1 1 calc R U . . .
C16 C 0.7204(2) 0.4575(2) 0.38577(16) 0.0444(7) Uani 1 1 d . . . . .
H16 H 0.6608 0.4751 0.3510 0.053 Uiso 1 1 calc R U . . .
C17 C 1.0007(2) 0.34120(18) 0.25181(13) 0.0288(5) Uani 1 1 d . . . . .
C18 C 1.1044(2) 0.3033(2) 0.21937(16) 0.0381(6) Uani 1 1 d . . . . .
H18 H 1.1592 0.3447 0.1848 0.046 Uiso 1 1 calc R U . . .
C19 C 1.1285(3) 0.2065(2) 0.23687(17) 0.0451(7) Uani 1 1 d . . . . .
H19 H 1.1996 0.1830 0.2149 0.054 Uiso 1 1 calc R U . . .
C20 C 1.0485(3) 0.1442(2) 0.28635(17) 0.0488(7) Uani 1 1 d . . . . .
H20 H 1.0650 0.0783 0.2989 0.059 Uiso 1 1 calc R U . . .
C21 C 0.9443(3) 0.1798(2) 0.31710(17) 0.0496(7) Uani 1 1 d . . . . .
H21 H 0.8885 0.1375 0.3501 0.060 Uiso 1 1 calc R U . . .
C22 C 0.9201(2) 0.27687(19) 0.30024(15) 0.0380(6) Uani 1 1 d . . . . .
H22 H 0.8482 0.2996 0.3219 0.046 Uiso 1 1 calc R U . . .
C23 C 0.6644(2) 0.48373(17) 0.06591(13) 0.0280(5) Uani 1 1 d . . . . .
C24 C 0.5500(2) 0.48687(19) 0.10374(15) 0.0355(6) Uani 1 1 d . . . . .
H24 H 0.5268 0.5399 0.1264 0.043 Uiso 1 1 calc R U . . .
C25 C 0.4714(2) 0.4116(2) 0.10756(16) 0.0400(6) Uani 1 1 d . . . . .
H25 H 0.3938 0.4141 0.1327 0.048 Uiso 1 1 calc R U . . .
C26 C 0.5032(2) 0.33201(19) 0.07540(15) 0.0372(6) Uani 1 1 d . . . . .
C27 C 0.6179(2) 0.33068(19) 0.03701(15) 0.0382(6) Uani 1 1 d . . . . .
H27 H 0.6406 0.2779 0.0138 0.046 Uiso 1 1 calc R U . . .
C28 C 0.6983(2) 0.40520(18) 0.03252(14) 0.0323(5) Uani 1 1 d . . . . .
H28 H 0.7757 0.4030 0.0070 0.039 Uiso 1 1 calc R U . . .
C29 C 0.4179(3) 0.2480(2) 0.08268(19) 0.0521(8) Uani 1 1 d . . . . .
H29A H 0.4383 0.2138 0.0401 0.078 Uiso 1 1 calc R U . . .
H29B H 0.3363 0.2710 0.0799 0.078 Uiso 1 1 calc R U . . .
H29C H 0.4241 0.2051 0.1327 0.078 Uiso 1 1 calc R U . . .
S2 S 0.27306(5) 0.88734(5) 0.07522(3) 0.03146(17) Uani 1 1 d . . . . .
O3 O 0.35305(16) 0.90995(14) 0.00497(10) 0.0397(4) Uani 1 1 d . . . . .
O4 O 0.20824(17) 0.79771(13) 0.09319(11) 0.0430(5) Uani 1 1 d . . . . .
N2 N 0.35457(17) 0.88865(15) 0.14820(11) 0.0303(5) Uani 1 1 d . . . . .
C30 C 0.2982(2) 0.86278(19) 0.22925(14) 0.0321(5) Uani 1 1 d . . . . .
H30A H 0.2628 0.7980 0.2396 0.039 Uiso 1 1 calc R U . . .
H30B H 0.2361 0.9085 0.2399 0.039 Uiso 1 1 calc R U . . .
C31 C 0.4042(2) 0.86811(18) 0.27769(14) 0.0309(5) Uani 1 1 d . . . . .
C32 C 0.5043(2) 0.79678(19) 0.26155(15) 0.0355(6) Uani 1 1 d . . . . .
C33 C 0.5304(3) 0.7031(2) 0.31307(18) 0.0515(8) Uani 1 1 d . . . . .
H33A H 0.4738 0.6797 0.3591 0.062 Uiso 1 1 calc R U . . .
H33B H 0.6147 0.6877 0.3203 0.062 Uiso 1 1 calc R U . . .
C34 C 0.4880(3) 0.7052(2) 0.23276(18) 0.0483(7) Uani 1 1 d . . . . .
H34A H 0.5466 0.6910 0.1913 0.058 Uiso 1 1 calc R U . . .
H34B H 0.4057 0.6831 0.2301 0.058 Uiso 1 1 calc R U . . .
C35 C 0.5915(2) 0.87737(19) 0.22606(14) 0.0329(6) Uani 1 1 d . . . . .
C36 C 0.7160(2) 0.8843(2) 0.24964(16) 0.0444(7) Uani 1 1 d . . . . .
H36A H 0.7473 0.8283 0.2837 0.053 Uiso 1 1 calc R U . . .
H36B H 0.7436 0.9466 0.2587 0.053 Uiso 1 1 calc R U . . .
C37 C 0.6960(2) 0.8760(2) 0.16658(16) 0.0430(7) Uani 1 1 d . . . . .
H37A H 0.7113 0.9332 0.1253 0.052 Uiso 1 1 calc R U . . .
H37B H 0.7151 0.8149 0.1502 0.052 Uiso 1 1 calc R U . . .
C38 C 0.4902(2) 0.95165(18) 0.22522(13) 0.0286(5) Uani 1 1 d . . . . .
C39 C 0.4334(2) 0.97270(18) 0.14620(13) 0.0303(5) Uani 1 1 d . . . . .
H39A H 0.3869 1.0317 0.1414 0.036 Uiso 1 1 calc R U . . .
H39B H 0.4954 0.9794 0.1019 0.036 Uiso 1 1 calc R U . . .
C40 C 0.5115(2) 1.04609(19) 0.25026(14) 0.0319(5) Uani 1 1 d . . . . .
C41 C 0.6135(2) 1.1017(2) 0.21863(16) 0.0403(6) Uani 1 1 d . . . . .
H41 H 0.6715 1.0773 0.1854 0.048 Uiso 1 1 calc R U . . .
C42 C 0.6305(3) 1.1919(2) 0.23549(18) 0.0497(7) Uani 1 1 d . . . . .
H42 H 0.7004 1.2277 0.2143 0.060 Uiso 1 1 calc R U . . .
C43 C 0.5460(3) 1.2294(2) 0.28299(18) 0.0527(8) Uani 1 1 d . . . . .
H43 H 0.5583 1.2903 0.2951 0.063 Uiso 1 1 calc R U . . .
C44 C 0.4432(3) 1.1768(2) 0.31261(17) 0.0501(7) Uani 1 1 d . . . . .
H44 H 0.3842 1.2028 0.3441 0.060 Uiso 1 1 calc R U . . .
C45 C 0.4256(2) 1.0860(2) 0.29659(15) 0.0391(6) Uani 1 1 d . . . . .
H45 H 0.3548 1.0512 0.3173 0.047 Uiso 1 1 calc R U . . .
C46 C 0.3754(2) 0.86876(19) 0.36369(14) 0.0347(6) Uani 1 1 d . . . . .
C47 C 0.2590(3) 0.8576(2) 0.39978(16) 0.0484(7) Uani 1 1 d . . . . .
H47 H 0.1947 0.8504 0.3698 0.058 Uiso 1 1 calc R U . . .
C48 C 0.2368(3) 0.8570(3) 0.47984(18) 0.0661(10) Uani 1 1 d . . . . .
H48 H 0.1577 0.8491 0.5036 0.079 Uiso 1 1 calc R U . . .
C49 C 0.3296(3) 0.8679(3) 0.52449(18) 0.0644(10) Uani 1 1 d . . . . .
H49 H 0.3142 0.8681 0.5785 0.077 Uiso 1 1 calc R U . . .
C50 C 0.4447(3) 0.8783(3) 0.48983(17) 0.0552(8) Uani 1 1 d . . . . .
H50 H 0.5084 0.8860 0.5201 0.066 Uiso 1 1 calc R U . . .
C51 C 0.4679(3) 0.8777(2) 0.41058(16) 0.0464(7) Uani 1 1 d . . . . .
H51 H 0.5477 0.8834 0.3879 0.056 Uiso 1 1 calc R U . . .
C52 C 0.1695(2) 0.98050(18) 0.07447(14) 0.0295(5) Uani 1 1 d . . . . .
C53 C 0.2040(2) 1.07293(18) 0.03787(14) 0.0326(5) Uani 1 1 d . . . . .
H53 H 0.2820 1.0855 0.0130 0.039 Uiso 1 1 calc R U . . .
C54 C 0.1231(2) 1.14656(19) 0.03814(15) 0.0375(6) Uani 1 1 d . . . . .
H54 H 0.1464 1.2091 0.0126 0.045 Uiso 1 1 calc R U . . .
C55 C 0.0081(2) 1.1297(2) 0.07546(16) 0.0385(6) Uani 1 1 d . . . . .
C56 C -0.0238(2) 1.0368(2) 0.11152(18) 0.0452(7) Uani 1 1 d . . . . .
H56 H -0.1015 1.0242 0.1369 0.054 Uiso 1 1 calc R U . . .
C57 C 0.0546(2) 0.9622(2) 0.11134(16) 0.0412(6) Uani 1 1 d . . . . .
H57 H 0.0306 0.8995 0.1360 0.049 Uiso 1 1 calc R U . . .
C58 C -0.0778(3) 1.2110(2) 0.0772(2) 0.0545(8) Uani 1 1 d . . . . .
H58A H -0.0833 1.2279 0.1289 0.082 Uiso 1 1 calc R U . . .
H58B H -0.1565 1.1913 0.0659 0.082 Uiso 1 1 calc R U . . .
H58C H -0.0490 1.2661 0.0379 0.082 Uiso 1 1 calc R U . . .
O5 O 0.7738(5) 0.7706(4) 0.4911(4) 0.188(2) Uani 1 1 d . . . . .
C59 C 0.7613(5) 0.6785(5) 0.5353(4) 0.1137(18) Uani 1 1 d . . . . .
H59A H 0.7930 0.6786 0.5861 0.136 Uiso 1 1 calc R U . . .
H59B H 0.8118 0.6361 0.5084 0.136 Uiso 1 1 calc R U . . .
C60 C 0.6422(5) 0.6381(5) 0.5501(4) 0.139(2) Uani 1 1 d . . . . .
H60A H 0.6217 0.6128 0.5047 0.209 Uiso 1 1 calc R U . . .
H60B H 0.5857 0.6874 0.5597 0.209 Uiso 1 1 calc R U . . .
H60C H 0.6385 0.5866 0.5958 0.209 Uiso 1 1 calc R U . . .
C61 C 0.8827(6) 0.8225(6) 0.4841(5) 0.157(3) Uani 1 1 d . . . . .
H61A H 0.9004 0.8287 0.5371 0.188 Uiso 1 1 calc R U . . .
H61B H 0.9461 0.7834 0.4640 0.188 Uiso 1 1 calc R U . . .
C62 C 0.8916(8) 0.9127(5) 0.4375(6) 0.221(5) Uani 1 1 d . . . . .
H62A H 0.8866 0.9077 0.3830 0.331 Uiso 1 1 calc R U . . .
H62B H 0.9680 0.9422 0.4428 0.331 Uiso 1 1 calc R U . . .
H62C H 0.8266 0.9519 0.4538 0.331 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 O2 1.4307(18) . ?
S1 O1 1.4355(17) . ?
S1 N1 1.6270(19) . ?
S1 C23 1.755(2) . ?
N1 C10 1.468(3) . ?
N1 C1 1.480(3) . ?
C1 C2 1.550(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C2 C17 1.511(3) . ?
C2 C3 1.542(3) . ?
C2 C9 1.610(3) . ?
C3 C4 1.496(3) . ?
C3 C5 1.499(3) . ?
C3 C6 1.509(3) . ?
C4 C5 1.513(4) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C6 C7 1.494(4) . ?
C6 C8 1.499(3) . ?
C6 C9 1.553(3) . ?
C7 C8 1.506(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C9 C11 1.511(3) . ?
C9 C10 1.518(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C11 C12 1.383(4) . ?
C11 C16 1.389(4) . ?
C12 C13 1.387(4) . ?
C12 H12 0.9400 . ?
C13 C14 1.363(4) . ?
C13 H13 0.9400 . ?
C14 C15 1.370(5) . ?
C14 H14 0.9400 . ?
C15 C16 1.388(4) . ?
C15 H15 0.9400 . ?
C16 H16 0.9400 . ?
C17 C22 1.389(4) . ?
C17 C18 1.398(3) . ?
C18 C19 1.381(4) . ?
C18 H18 0.9400 . ?
C19 C20 1.377(4) . ?
C19 H19 0.9400 . ?
C20 C21 1.376(4) . ?
C20 H20 0.9400 . ?
C21 C22 1.385(4) . ?
C21 H21 0.9400 . ?
C22 H22 0.9400 . ?
C23 C28 1.389(3) . ?
C23 C24 1.391(3) . ?
C24 C25 1.372(4) . ?
C24 H24 0.9400 . ?
C25 C26 1.385(4) . ?
C25 H25 0.9400 . ?
C26 C27 1.394(4) . ?
C26 C29 1.507(4) . ?
C27 C28 1.375(4) . ?
C27 H27 0.9400 . ?
C28 H28 0.9400 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 H29C 0.9700 . ?
S2 O4 1.4321(19) . ?
S2 O3 1.4332(18) . ?
S2 N2 1.628(2) . ?
S2 C52 1.756(3) . ?
N2 C30 1.471(3) . ?
N2 C39 1.477(3) . ?
C30 C31 1.521(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C31 C46 1.503(3) . ?
C31 C32 1.551(3) . ?
C31 C38 1.612(3) . ?
C32 C34 1.495(4) . ?
C32 C33 1.499(4) . ?
C32 C35 1.506(4) . ?
C33 C34 1.508(4) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C35 C37 1.493(3) . ?
C35 C36 1.494(4) . ?
C35 C38 1.546(3) . ?
C36 C37 1.507(4) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C38 C40 1.511(3) . ?
C38 C39 1.541(3) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C40 C45 1.389(3) . ?
C40 C41 1.397(4) . ?
C41 C42 1.383(4) . ?
C41 H41 0.9400 . ?
C42 C43 1.374(4) . ?
C42 H42 0.9400 . ?
C43 C44 1.377(4) . ?
C43 H43 0.9400 . ?
C44 C45 1.386(4) . ?
C44 H44 0.9400 . ?
C45 H45 0.9400 . ?
C46 C47 1.390(4) . ?
C46 C51 1.391(4) . ?
C47 C48 1.390(4) . ?
C47 H47 0.9400 . ?
C48 C49 1.375(5) . ?
C48 H48 0.9400 . ?
C49 C50 1.367(4) . ?
C49 H49 0.9400 . ?
C50 C51 1.381(4) . ?
C50 H50 0.9400 . ?
C51 H51 0.9400 . ?
C52 C53 1.384(4) . ?
C52 C57 1.386(3) . ?
C53 C54 1.382(4) . ?
C53 H53 0.9400 . ?
C54 C55 1.388(4) . ?
C54 H54 0.9400 . ?
C55 C56 1.381(4) . ?
C55 C58 1.502(4) . ?
C56 C57 1.374(4) . ?
C56 H56 0.9400 . ?
C57 H57 0.9400 . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C58 H58C 0.9700 . ?
O5 C59 1.384(7) . ?
O5 C61 1.406(8) . ?
C59 C60 1.433(7) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C60 H60C 0.9700 . ?
C61 C62 1.378(9) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C62 H62C 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
O2 S1 O1 119.87(11) . . ?
O2 S1 N1 105.81(10) . . ?
O1 S1 N1 106.85(10) . . ?
O2 S1 C23 108.34(11) . . ?
O1 S1 C23 108.62(11) . . ?
N1 S1 C23 106.60(11) . . ?
C10 N1 C1 105.99(18) . . ?
C10 N1 S1 117.73(15) . . ?
C1 N1 S1 119.71(14) . . ?
N1 C1 C2 104.32(17) . . ?
N1 C1 H1A 110.9 . . ?
C2 C1 H1A 110.9 . . ?
N1 C1 H1B 110.9 . . ?
C2 C1 H1B 110.9 . . ?
H1A C1 H1B 108.9 . . ?
C17 C2 C3 119.01(19) . . ?
C17 C2 C1 108.31(18) . . ?
C3 C2 C1 112.6(2) . . ?
C17 C2 C9 123.98(19) . . ?
C3 C2 C9 88.34(17) . . ?
C1 C2 C9 102.81(17) . . ?
C4 C3 C5 60.69(18) . . ?
C4 C3 C6 127.7(2) . . ?
C5 C3 C6 123.8(2) . . ?
C4 C3 C2 129.1(2) . . ?
C5 C3 C2 127.9(2) . . ?
C6 C3 C2 91.17(18) . . ?
C3 C4 C5 59.76(17) . . ?
C3 C4 H4A 117.8 . . ?
C5 C4 H4A 117.8 . . ?
C3 C4 H4B 117.8 . . ?
C5 C4 H4B 117.8 . . ?
H4A C4 H4B 114.9 . . ?
C3 C5 C4 59.56(17) . . ?
C3 C5 H5A 117.8 . . ?
C4 C5 H5A 117.8 . . ?
C3 C5 H5B 117.8 . . ?
C4 C5 H5B 117.8 . . ?
H5A C5 H5B 115.0 . . ?
C7 C6 C8 60.43(18) . . ?
C7 C6 C3 125.6(2) . . ?
C8 C6 C3 128.7(2) . . ?
C7 C6 C9 125.9(2) . . ?
C8 C6 C9 127.7(2) . . ?
C3 C6 C9 91.69(18) . . ?
C6 C7 C8 59.94(17) . . ?
C6 C7 H7A 117.8 . . ?
C8 C7 H7A 117.8 . . ?
C6 C7 H7B 117.8 . . ?
C8 C7 H7B 117.8 . . ?
H7A C7 H7B 114.9 . . ?
C6 C8 C7 59.62(17) . . ?
C6 C8 H8A 117.8 . . ?
C7 C8 H8A 117.8 . . ?
C6 C8 H8B 117.8 . . ?
C7 C8 H8B 117.8 . . ?
H8A C8 H8B 114.9 . . ?
C11 C9 C10 115.10(19) . . ?
C11 C9 C6 114.19(19) . . ?
C10 C9 C6 112.4(2) . . ?
C11 C9 C2 120.0(2) . . ?
C10 C9 C2 104.80(17) . . ?
C6 C9 C2 87.08(17) . . ?
N1 C10 C9 102.10(18) . . ?
N1 C10 H10A 111.3 . . ?
C9 C10 H10A 111.3 . . ?
N1 C10 H10B 111.3 . . ?
C9 C10 H10B 111.3 . . ?
H10A C10 H10B 109.2 . . ?
C12 C11 C16 117.7(2) . . ?
C12 C11 C9 119.8(2) . . ?
C16 C11 C9 122.5(2) . . ?
C11 C12 C13 121.5(3) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 H12 119.2 . . ?
C14 C13 C12 120.1(3) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 119.5(3) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C14 C15 C16 120.9(3) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C15 C16 C11 120.4(3) . . ?
C15 C16 H16 119.8 . . ?
C11 C16 H16 119.8 . . ?
C22 C17 C18 117.2(2) . . ?
C22 C17 C2 123.6(2) . . ?
C18 C17 C2 118.8(2) . . ?
C19 C18 C17 121.6(3) . . ?
C19 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
C20 C19 C18 120.2(3) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C21 C20 C19 119.0(3) . . ?
C21 C20 H20 120.5 . . ?
C19 C20 H20 120.5 . . ?
C20 C21 C22 121.0(3) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
C21 C22 C17 120.9(2) . . ?
C21 C22 H22 119.6 . . ?
C17 C22 H22 119.6 . . ?
C28 C23 C24 120.2(2) . . ?
C28 C23 S1 119.68(18) . . ?
C24 C23 S1 120.03(18) . . ?
C25 C24 C23 119.2(2) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C24 C25 C26 121.8(2) . . ?
C24 C25 H25 119.1 . . ?
C26 C25 H25 119.1 . . ?
C25 C26 C27 118.1(2) . . ?
C25 C26 C29 121.4(3) . . ?
C27 C26 C29 120.5(3) . . ?
C28 C27 C26 121.1(2) . . ?
C28 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
C27 C28 C23 119.6(2) . . ?
C27 C28 H28 120.2 . . ?
C23 C28 H28 120.2 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O4 S2 O3 119.88(11) . . ?
O4 S2 N2 106.17(11) . . ?
O3 S2 N2 106.26(10) . . ?
O4 S2 C52 108.45(11) . . ?
O3 S2 C52 108.05(11) . . ?
N2 S2 C52 107.43(10) . . ?
C30 N2 C39 106.33(18) . . ?
C30 N2 S2 119.11(16) . . ?
C39 N2 S2 118.96(16) . . ?
N2 C30 C31 102.20(18) . . ?
N2 C30 H30A 111.3 . . ?
C31 C30 H30A 111.3 . . ?
N2 C30 H30B 111.3 . . ?
C31 C30 H30B 111.3 . . ?
H30A C30 H30B 109.2 . . ?
C46 C31 C30 116.8(2) . . ?
C46 C31 C32 113.3(2) . . ?
C30 C31 C32 112.4(2) . . ?
C46 C31 C38 119.0(2) . . ?
C30 C31 C38 104.50(19) . . ?
C32 C31 C38 87.00(17) . . ?
C34 C32 C33 60.5(2) . . ?
C34 C32 C35 126.7(2) . . ?
C33 C32 C35 127.6(2) . . ?
C34 C32 C31 126.3(2) . . ?
C33 C32 C31 127.0(2) . . ?
C35 C32 C31 91.95(19) . . ?
C32 C33 C34 59.61(18) . . ?
C32 C33 H33A 117.8 . . ?
C34 C33 H33A 117.8 . . ?
C32 C33 H33B 117.8 . . ?
C34 C33 H33B 117.8 . . ?
H33A C33 H33B 114.9 . . ?
C32 C34 C33 59.91(19) . . ?
C32 C34 H34A 117.8 . . ?
C33 C34 H34A 117.8 . . ?
C32 C34 H34B 117.8 . . ?
C33 C34 H34B 117.8 . . ?
H34A C34 H34B 114.9 . . ?
C37 C35 C36 60.58(17) . . ?
C37 C35 C32 127.9(2) . . ?
C36 C35 C32 124.0(2) . . ?
C37 C35 C38 128.4(2) . . ?
C36 C35 C38 128.5(2) . . ?
C32 C35 C38 91.07(18) . . ?
C35 C36 C37 59.70(17) . . ?
C35 C36 H36A 117.8 . . ?
C37 C36 H36A 117.8 . . ?
C35 C36 H36B 117.8 . . ?
C37 C36 H36B 117.8 . . ?
H36A C36 H36B 114.9 . . ?
C35 C37 C36 59.72(17) . . ?
C35 C37 H37A 117.8 . . ?
C36 C37 H37A 117.8 . . ?
C35 C37 H37B 117.8 . . ?
C36 C37 H37B 117.8 . . ?
H37A C37 H37B 114.9 . . ?
C40 C38 C39 108.2(2) . . ?
C40 C38 C35 120.3(2) . . ?
C39 C38 C35 112.55(19) . . ?
C40 C38 C31 122.40(19) . . ?
C39 C38 C31 103.27(18) . . ?
C35 C38 C31 88.22(18) . . ?
N2 C39 C38 104.57(19) . . ?
N2 C39 H39A 110.8 . . ?
C38 C39 H39A 110.8 . . ?
N2 C39 H39B 110.8 . . ?
C38 C39 H39B 110.8 . . ?
H39A C39 H39B 108.9 . . ?
C45 C40 C41 117.7(2) . . ?
C45 C40 C38 122.1(2) . . ?
C41 C40 C38 119.7(2) . . ?
C42 C41 C40 121.1(3) . . ?
C42 C41 H41 119.5 . . ?
C40 C41 H41 119.5 . . ?
C43 C42 C41 120.5(3) . . ?
C43 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C42 C43 C44 119.2(3) . . ?
C42 C43 H43 120.4 . . ?
C44 C43 H43 120.4 . . ?
C43 C44 C45 120.8(3) . . ?
C43 C44 H44 119.6 . . ?
C45 C44 H44 119.6 . . ?
C44 C45 C40 120.7(3) . . ?
C44 C45 H45 119.7 . . ?
C40 C45 H45 119.7 . . ?
C47 C46 C51 117.7(2) . . ?
C47 C46 C31 122.5(2) . . ?
C51 C46 C31 119.7(2) . . ?
C46 C47 C48 120.6(3) . . ?
C46 C47 H47 119.7 . . ?
C48 C47 H47 119.7 . . ?
C49 C48 C47 120.5(3) . . ?
C49 C48 H48 119.8 . . ?
C47 C48 H48 119.8 . . ?
C50 C49 C48 119.6(3) . . ?
C50 C49 H49 120.2 . . ?
C48 C49 H49 120.2 . . ?
C49 C50 C51 120.4(3) . . ?
C49 C50 H50 119.8 . . ?
C51 C50 H50 119.8 . . ?
C50 C51 C46 121.2(3) . . ?
C50 C51 H51 119.4 . . ?
C46 C51 H51 119.4 . . ?
C53 C52 C57 120.1(2) . . ?
C53 C52 S2 119.47(18) . . ?
C57 C52 S2 120.4(2) . . ?
C54 C53 C52 119.5(2) . . ?
C54 C53 H53 120.2 . . ?
C52 C53 H53 120.2 . . ?
C53 C54 C55 121.2(3) . . ?
C53 C54 H54 119.4 . . ?
C55 C54 H54 119.4 . . ?
C56 C55 C54 118.0(3) . . ?
C56 C55 C58 121.5(3) . . ?
C54 C55 C58 120.5(3) . . ?
C57 C56 C55 121.9(3) . . ?
C57 C56 H56 119.0 . . ?
C55 C56 H56 119.0 . . ?
C56 C57 C52 119.3(3) . . ?
C56 C57 H57 120.4 . . ?
C52 C57 H57 120.4 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C59 O5 C61 121.2(6) . . ?
O5 C59 C60 116.8(5) . . ?
O5 C59 H59A 108.1 . . ?
C60 C59 H59A 108.1 . . ?
O5 C59 H59B 108.1 . . ?
C60 C59 H59B 108.1 . . ?
H59A C59 H59B 107.3 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 O5 118.9(7) . . ?
C62 C61 H61A 107.6 . . ?
O5 C61 H61A 107.6 . . ?
C62 C61 H61B 107.6 . . ?
O5 C61 H61B 107.6 . . ?
H61A C61 H61B 107.0 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 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
O2 S1 N1 C10 51.0(2) . . . . ?
O1 S1 N1 C10 179.82(17) . . . . ?
C23 S1 N1 C10 -64.2(2) . . . . ?
O2 S1 N1 C1 -177.81(18) . . . . ?
O1 S1 N1 C1 -49.0(2) . . . . ?
C23 S1 N1 C1 67.00(19) . . . . ?
C10 N1 C1 C2 -40.0(2) . . . . ?
S1 N1 C1 C2 -176.17(15) . . . . ?
N1 C1 C2 C17 150.26(19) . . . . ?
N1 C1 C2 C3 -76.1(2) . . . . ?
N1 C1 C2 C9 17.5(2) . . . . ?
C17 C2 C3 C4 78.0(3) . . . . ?
C1 C2 C3 C4 -50.2(3) . . . . ?
C9 C2 C3 C4 -153.4(3) . . . . ?
C17 C2 C3 C5 -2.4(4) . . . . ?
C1 C2 C3 C5 -130.6(3) . . . . ?
C9 C2 C3 C5 126.2(3) . . . . ?
C17 C2 C3 C6 -138.5(2) . . . . ?
C1 C2 C3 C6 93.3(2) . . . . ?
C9 C2 C3 C6 -9.93(18) . . . . ?
C6 C3 C4 C5 111.8(3) . . . . ?
C2 C3 C4 C5 -116.9(3) . . . . ?
C6 C3 C5 C4 -117.9(3) . . . . ?
C2 C3 C5 C4 118.6(3) . . . . ?
C4 C3 C6 C7 16.6(4) . . . . ?
C5 C3 C6 C7 93.5(3) . . . . ?
C2 C3 C6 C7 -127.7(2) . . . . ?
C4 C3 C6 C8 -61.6(4) . . . . ?
C5 C3 C6 C8 15.3(4) . . . . ?
C2 C3 C6 C8 154.1(3) . . . . ?
C4 C3 C6 C9 154.6(2) . . . . ?
C5 C3 C6 C9 -128.6(2) . . . . ?
C2 C3 C6 C9 10.30(18) . . . . ?
C3 C6 C7 C8 -118.5(3) . . . . ?
C9 C6 C7 C8 117.2(3) . . . . ?
C3 C6 C8 C7 113.8(3) . . . . ?
C9 C6 C8 C7 -114.4(3) . . . . ?
C7 C6 C9 C11 -110.4(3) . . . . ?
C8 C6 C9 C11 -32.5(4) . . . . ?
C3 C6 C9 C11 111.9(2) . . . . ?
C7 C6 C9 C10 23.1(3) . . . . ?
C8 C6 C9 C10 100.9(3) . . . . ?
C3 C6 C9 C10 -114.7(2) . . . . ?
C7 C6 C9 C2 127.9(2) . . . . ?
C8 C6 C9 C2 -154.2(3) . . . . ?
C3 C6 C9 C2 -9.87(17) . . . . ?
C17 C2 C9 C11 17.7(3) . . . . ?
C3 C2 C9 C11 -106.7(2) . . . . ?
C1 C2 C9 C11 140.5(2) . . . . ?
C17 C2 C9 C10 -113.5(2) . . . . ?
C3 C2 C9 C10 122.0(2) . . . . ?
C1 C2 C9 C10 9.3(2) . . . . ?
C17 C2 C9 C6 134.1(2) . . . . ?
C3 C2 C9 C6 9.65(17) . . . . ?
C1 C2 C9 C6 -103.11(19) . . . . ?
C1 N1 C10 C9 45.9(2) . . . . ?
S1 N1 C10 C9 -176.96(16) . . . . ?
C11 C9 C10 N1 -166.73(19) . . . . ?
C6 C9 C10 N1 60.3(2) . . . . ?
C2 C9 C10 N1 -32.7(2) . . . . ?
C10 C9 C11 C12 -179.4(2) . . . . ?
C6 C9 C11 C12 -47.2(3) . . . . ?
C2 C9 C11 C12 54.0(3) . . . . ?
C10 C9 C11 C16 -1.2(3) . . . . ?
C6 C9 C11 C16 131.0(3) . . . . ?
C2 C9 C11 C16 -127.8(3) . . . . ?
C16 C11 C12 C13 1.3(4) . . . . ?
C9 C11 C12 C13 179.6(3) . . . . ?
C11 C12 C13 C14 0.1(5) . . . . ?
C12 C13 C14 C15 -1.1(5) . . . . ?
C13 C14 C15 C16 0.7(5) . . . . ?
C14 C15 C16 C11 0.7(5) . . . . ?
C12 C11 C16 C15 -1.7(4) . . . . ?
C9 C11 C16 C15 -179.9(3) . . . . ?
C3 C2 C17 C22 134.4(2) . . . . ?
C1 C2 C17 C22 -95.4(3) . . . . ?
C9 C2 C17 C22 24.9(3) . . . . ?
C3 C2 C17 C18 -53.3(3) . . . . ?
C1 C2 C17 C18 76.9(3) . . . . ?
C9 C2 C17 C18 -162.8(2) . . . . ?
C22 C17 C18 C19 -2.4(4) . . . . ?
C2 C17 C18 C19 -175.1(2) . . . . ?
C17 C18 C19 C20 1.1(4) . . . . ?
C18 C19 C20 C21 0.8(4) . . . . ?
C19 C20 C21 C22 -1.3(5) . . . . ?
C20 C21 C22 C17 -0.1(4) . . . . ?
C18 C17 C22 C21 1.9(4) . . . . ?
C2 C17 C22 C21 174.2(2) . . . . ?
O2 S1 C23 C28 162.02(19) . . . . ?
O1 S1 C23 C28 30.3(2) . . . . ?
N1 S1 C23 C28 -84.5(2) . . . . ?
O2 S1 C23 C24 -21.3(2) . . . . ?
O1 S1 C23 C24 -153.01(19) . . . . ?
N1 S1 C23 C24 92.2(2) . . . . ?
C28 C23 C24 C25 0.0(4) . . . . ?
S1 C23 C24 C25 -176.7(2) . . . . ?
C23 C24 C25 C26 0.6(4) . . . . ?
C24 C25 C26 C27 -1.3(4) . . . . ?
C24 C25 C26 C29 177.6(3) . . . . ?
C25 C26 C27 C28 1.3(4) . . . . ?
C29 C26 C27 C28 -177.5(2) . . . . ?
C26 C27 C28 C23 -0.8(4) . . . . ?
C24 C23 C28 C27 0.1(4) . . . . ?
S1 C23 C28 C27 176.77(19) . . . . ?
O4 S2 N2 C30 -48.1(2) . . . . ?
O3 S2 N2 C30 -176.76(18) . . . . ?
C52 S2 N2 C30 67.8(2) . . . . ?
O4 S2 N2 C39 179.39(17) . . . . ?
O3 S2 N2 C39 50.72(19) . . . . ?
C52 S2 N2 C39 -64.74(19) . . . . ?
C39 N2 C30 C31 -45.0(2) . . . . ?
S2 N2 C30 C31 177.24(16) . . . . ?
N2 C30 C31 C46 165.9(2) . . . . ?
N2 C30 C31 C32 -60.7(2) . . . . ?
N2 C30 C31 C38 32.1(2) . . . . ?
C46 C31 C32 C34 109.5(3) . . . . ?
C30 C31 C32 C34 -25.6(4) . . . . ?
C38 C31 C32 C34 -130.1(3) . . . . ?
C46 C31 C32 C33 31.7(4) . . . . ?
C30 C31 C32 C33 -103.4(3) . . . . ?
C38 C31 C32 C33 152.2(3) . . . . ?
C46 C31 C32 C35 -110.5(2) . . . . ?
C30 C31 C32 C35 114.4(2) . . . . ?
C38 C31 C32 C35 9.95(17) . . . . ?
C35 C32 C33 C34 -115.5(3) . . . . ?
C31 C32 C33 C34 115.1(3) . . . . ?
C35 C32 C34 C33 116.9(3) . . . . ?
C31 C32 C34 C33 -116.2(3) . . . . ?
C34 C32 C35 C37 -13.9(4) . . . . ?
C33 C32 C35 C37 64.5(4) . . . . ?
C31 C32 C35 C37 -153.7(3) . . . . ?
C34 C32 C35 C36 -90.8(3) . . . . ?
C33 C32 C35 C36 -12.5(4) . . . . ?
C31 C32 C35 C36 129.4(2) . . . . ?
C34 C32 C35 C38 129.4(3) . . . . ?
C33 C32 C35 C38 -152.2(3) . . . . ?
C31 C32 C35 C38 -10.37(18) . . . . ?
C32 C35 C36 C37 118.1(3) . . . . ?
C38 C35 C36 C37 -117.5(3) . . . . ?
C32 C35 C37 C36 -111.9(3) . . . . ?
C38 C35 C37 C36 117.7(3) . . . . ?
C37 C35 C38 C40 -79.9(3) . . . . ?
C36 C35 C38 C40 0.2(4) . . . . ?
C32 C35 C38 C40 137.0(2) . . . . ?
C37 C35 C38 C39 49.4(3) . . . . ?
C36 C35 C38 C39 129.6(3) . . . . ?
C32 C35 C38 C39 -93.7(2) . . . . ?
C37 C35 C38 C31 153.0(3) . . . . ?
C36 C35 C38 C31 -126.8(3) . . . . ?
C32 C35 C38 C31 9.97(18) . . . . ?
C46 C31 C38 C40 -19.9(3) . . . . ?
C30 C31 C38 C40 112.7(2) . . . . ?
C32 C31 C38 C40 -135.0(2) . . . . ?
C46 C31 C38 C39 -141.8(2) . . . . ?
C30 C31 C38 C39 -9.3(2) . . . . ?
C32 C31 C38 C39 103.07(19) . . . . ?
C46 C31 C38 C35 105.4(2) . . . . ?
C30 C31 C38 C35 -122.03(19) . . . . ?
C32 C31 C38 C35 -9.69(17) . . . . ?
C30 N2 C39 C38 39.2(2) . . . . ?
S2 N2 C39 C38 177.03(15) . . . . ?
C40 C38 C39 N2 -148.08(19) . . . . ?
C35 C38 C39 N2 76.6(2) . . . . ?
C31 C38 C39 N2 -17.0(2) . . . . ?
C39 C38 C40 C45 90.2(3) . . . . ?
C35 C38 C40 C45 -138.6(2) . . . . ?
C31 C38 C40 C45 -29.5(3) . . . . ?
C39 C38 C40 C41 -81.7(3) . . . . ?
C35 C38 C40 C41 49.5(3) . . . . ?
C31 C38 C40 C41 158.7(2) . . . . ?
C45 C40 C41 C42 2.5(4) . . . . ?
C38 C40 C41 C42 174.7(2) . . . . ?
C40 C41 C42 C43 -1.0(4) . . . . ?
C41 C42 C43 C44 -1.0(5) . . . . ?
C42 C43 C44 C45 1.5(5) . . . . ?
C43 C44 C45 C40 0.0(4) . . . . ?
C41 C40 C45 C44 -2.0(4) . . . . ?
C38 C40 C45 C44 -174.0(2) . . . . ?
C30 C31 C46 C47 4.9(4) . . . . ?
C32 C31 C46 C47 -128.1(3) . . . . ?
C38 C31 C46 C47 131.9(3) . . . . ?
C30 C31 C46 C51 -177.3(3) . . . . ?
C32 C31 C46 C51 49.7(3) . . . . ?
C38 C31 C46 C51 -50.3(3) . . . . ?
C51 C46 C47 C48 1.0(5) . . . . ?
C31 C46 C47 C48 178.9(3) . . . . ?
C46 C47 C48 C49 0.3(6) . . . . ?
C47 C48 C49 C50 -0.7(6) . . . . ?
C48 C49 C50 C51 -0.2(6) . . . . ?
C49 C50 C51 C46 1.5(5) . . . . ?
C47 C46 C51 C50 -1.9(5) . . . . ?
C31 C46 C51 C50 -179.9(3) . . . . ?
O4 S2 C52 C53 -162.03(18) . . . . ?
O3 S2 C52 C53 -30.7(2) . . . . ?
N2 S2 C52 C53 83.6(2) . . . . ?
O4 S2 C52 C57 19.1(2) . . . . ?
O3 S2 C52 C57 150.4(2) . . . . ?
N2 S2 C52 C57 -95.3(2) . . . . ?
C57 C52 C53 C54 -0.2(4) . . . . ?
S2 C52 C53 C54 -179.14(18) . . . . ?
C52 C53 C54 C55 0.9(4) . . . . ?
C53 C54 C55 C56 -0.9(4) . . . . ?
C53 C54 C55 C58 178.3(2) . . . . ?
C54 C55 C56 C57 0.2(4) . . . . ?
C58 C55 C56 C57 -179.0(3) . . . . ?
C55 C56 C57 C52 0.5(4) . . . . ?
C53 C52 C57 C56 -0.4(4) . . . . ?
S2 C52 C57 C56 178.5(2) . . . . ?
C61 O5 C59 C60 169.6(7) . . . . ?
C59 O5 C61 C62 178.1(8) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C1 H1A O1 0.98 2.55 3.438(3) 151.4 2_765

_refine_diff_density_max         0.589
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.060

_shelxl_version_number           2013-4

