# Electronic Supplementary Material (ESI) for Materials Advances.
# 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_xcalibur
_database_code_depnum_ccdc_archive 'CCDC 2022034'
loop_
_audit_author_name
_audit_author_address
'Hiroki Akutsu'
;Osaka University
Japan
;
_audit_update_record             
;
2020-09-07 deposited with the CCDC.	2020-09-28 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C34 H38 N2 O5 P S'
_chemical_formula_moiety         'C24 H20 P, C10 H18 N2 O5 S'
_chemical_formula_weight         617.72
_chemical_melting_point          ?
_chemical_absolute_configuration rmad

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
_space_group_IT_number           1
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
#------------------------------------------------------------------------------
_cell_length_a                   11.62009(14)
_cell_length_b                   11.83293(15)
_cell_length_c                   12.19880(15)
_cell_angle_alpha                83.7027(10)
_cell_angle_beta                 84.5080(10)
_cell_angle_gamma                68.9172(11)
_cell_volume                     1552.75(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    21957
_cell_measurement_theta_min      1.85
_cell_measurement_theta_max      31.15
_cell_measurement_temperature    106
#------------------------------------------------------------------------------
_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             654.00
_exptl_absorpt_coefficient_mu    0.201
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.75a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.807
_exptl_absorpt_correction_T_max  0.961

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

_diffrn_ambient_temperature      106
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_reflns_number            44828
_diffrn_reflns_av_unetI/netI     0.0441
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         2.123
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             13511
_reflns_number_gt                12583
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.910
_reflns_Friedel_fraction_max     0.902
_reflns_Friedel_fraction_full    0.942

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0347
_refine_ls_wR_factor_ref         0.0901
_refine_ls_wR_factor_gt          0.0880
_refine_ls_number_restraints     3
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         13511
_refine_ls_number_parameters     775
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0438P)²+0.2171P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.37
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 5497 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(3)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_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 0.77912(6) -0.28742(6) 1.05375(5) 0.01509(15) Uani 1 1 d . . . . .
S2 S 0.45472(6) 0.84195(6) 0.76483(5) 0.01748(16) Uani 1 1 d . . . . .
P1 P 0.95460(6) 0.02685(6) 0.29507(5) 0.01246(15) Uani 1 1 d . . . . .
P2 P 0.27967(6) 0.52294(6) 0.51961(5) 0.01309(15) Uani 1 1 d . . . . .
O1 O 0.8974(2) -0.3819(2) 1.02885(18) 0.0226(5) Uani 1 1 d . . . . .
O2 O 0.7643(2) -0.2484(2) 1.16493(17) 0.0198(5) Uani 1 1 d . . . . .
O3 O 0.6731(2) -0.3159(2) 1.02620(18) 0.0210(5) Uani 1 1 d . . . . .
O4 O 0.7296(2) 0.0388(2) 1.08407(18) 0.0235(5) Uani 1 1 d . . . . .
O5 O 0.21503(18) 0.1946(2) 1.15459(18) 0.0260(5) Uani 1 1 d . . . . .
O6 O 0.4727(2) 0.8028(2) 0.65392(18) 0.0245(5) Uani 1 1 d . . . . .
O7 O 0.5602(2) 0.8677(2) 0.79687(18) 0.0238(5) Uani 1 1 d . . . . .
O8 O 0.3367(2) 0.9383(2) 0.7875(2) 0.0277(5) Uani 1 1 d . . . . .
O9 O 0.5064(2) 0.4938(2) 0.7621(2) 0.0271(5) Uani 1 1 d . . . . .
O10 O 1.0115(2) 0.3023(2) 0.69784(19) 0.0323(5) Uani 1 1 d . . . . .
N1 N 0.6678(2) -0.0569(2) 0.9619(2) 0.0165(5) Uani 1 1 d . . . . .
H1N H 0.609216 -0.053035 0.919428 0.020 Uiso 1 1 calc R U . . .
N2 N 0.3132(2) 0.1822(2) 1.0932(2) 0.0208(5) Uani 1 1 d . . . . .
N3 N 0.5588(2) 0.6152(2) 0.8639(2) 0.0192(5) Uani 1 1 d . . . . .
H3N H 0.617102 0.621032 0.901605 0.023 Uiso 1 1 calc R U . . .
N4 N 0.9036(2) 0.3211(2) 0.7434(2) 0.0235(5) Uani 1 1 d . . . . .
C1 C 1.0267(3) -0.0723(3) 0.1877(2) 0.0144(6) Uani 1 1 d . . . . .
C2 C 1.1080(3) -0.0403(3) 0.1079(3) 0.0227(7) Uani 1 1 d . . . . .
H2 H 1.115934 0.037026 0.105823 0.027 Uiso 1 1 calc R U . . .
C3 C 1.1764(3) -0.1222(3) 0.0323(3) 0.0247(7) Uani 1 1 d . . . . .
H3 H 1.229589 -0.100279 -0.023047 0.030 Uiso 1 1 calc R U . . .
C4 C 1.1668(3) -0.2368(3) 0.0376(3) 0.0216(7) Uani 1 1 d . . . . .
H4 H 1.215945 -0.293702 -0.012646 0.026 Uiso 1 1 calc R U . . .
C5 C 1.0866(3) -0.2685(3) 0.1154(3) 0.0227(7) Uani 1 1 d . . . . .
H5 H 1.079689 -0.346378 0.117997 0.027 Uiso 1 1 calc R U . . .
C6 C 1.0157(3) -0.1851(3) 0.1901(3) 0.0195(6) Uani 1 1 d . . . . .
H6 H 0.959579 -0.205955 0.242915 0.023 Uiso 1 1 calc R U . . .
C7 C 1.0770(3) 0.0362(3) 0.3680(2) 0.0146(6) Uani 1 1 d . . . . .
C8 C 1.1916(3) -0.0587(3) 0.3662(3) 0.0184(6) Uani 1 1 d . . . . .
H8 H 1.206118 -0.124537 0.322303 0.022 Uiso 1 1 calc R U . . .
C9 C 1.2837(3) -0.0562(3) 0.4288(3) 0.0208(6) Uani 1 1 d . . . . .
H9 H 1.361943 -0.119970 0.426856 0.025 Uiso 1 1 calc R U . . .
C10 C 1.2629(3) 0.0382(3) 0.4940(3) 0.0245(7) Uani 1 1 d . . . . .
H10 H 1.325956 0.038096 0.538241 0.029 Uiso 1 1 calc R U . . .
C11 C 1.1501(3) 0.1333(3) 0.4950(3) 0.0265(7) Uani 1 1 d . . . . .
H11 H 1.136515 0.198828 0.539127 0.032 Uiso 1 1 calc R U . . .
C12 C 1.0567(3) 0.1331(3) 0.4317(2) 0.0204(7) Uani 1 1 d . . . . .
H12 H 0.979665 0.198624 0.431969 0.025 Uiso 1 1 calc R U . . .
C13 C 0.8612(3) -0.0384(3) 0.3878(2) 0.0142(6) Uani 1 1 d . . . . .
C14 C 0.8851(3) -0.0661(3) 0.4998(2) 0.0179(6) Uani 1 1 d . . . . .
H14 H 0.951897 -0.051883 0.527560 0.021 Uiso 1 1 calc R U . . .
C15 C 0.8101(3) -0.1147(3) 0.5701(3) 0.0214(7) Uani 1 1 d . . . . .
H15 H 0.826085 -0.133893 0.646161 0.026 Uiso 1 1 calc R U . . .
C16 C 0.7127(3) -0.1353(3) 0.5305(3) 0.0232(7) Uani 1 1 d . . . . .
H16 H 0.661639 -0.168046 0.579189 0.028 Uiso 1 1 calc R U . . .
C17 C 0.6893(3) -0.1081(3) 0.4186(3) 0.0219(7) Uani 1 1 d . . . . .
H17 H 0.621839 -0.121843 0.391498 0.026 Uiso 1 1 calc R U . . .
C18 C 0.7640(3) -0.0612(3) 0.3470(2) 0.0176(6) Uani 1 1 d . . . . .
H18 H 0.749175 -0.044551 0.270620 0.021 Uiso 1 1 calc R U . . .
C19 C 0.8624(3) 0.1778(3) 0.2445(2) 0.0142(6) Uani 1 1 d . . . . .
C20 C 0.7355(3) 0.2243(3) 0.2682(3) 0.0226(7) Uani 1 1 d . . . . .
H20 H 0.695944 0.176275 0.312889 0.027 Uiso 1 1 calc R U . . .
C21 C 0.6661(3) 0.3410(3) 0.2266(3) 0.0272(7) Uani 1 1 d . . . . .
H21 H 0.579484 0.372999 0.243587 0.033 Uiso 1 1 calc R U . . .
C22 C 0.7240(3) 0.4107(3) 0.1601(3) 0.0234(7) Uani 1 1 d . . . . .
H22 H 0.676643 0.489517 0.130012 0.028 Uiso 1 1 calc R U . . .
C23 C 0.8507(3) 0.3650(3) 0.1380(3) 0.0214(7) Uani 1 1 d . . . . .
H23 H 0.890170 0.413249 0.093638 0.026 Uiso 1 1 calc R U . . .
C24 C 0.9202(3) 0.2494(3) 0.1801(2) 0.0188(6) Uani 1 1 d . . . . .
H24 H 1.007252 0.218910 0.165185 0.023 Uiso 1 1 calc R U . . .
C25 C 0.3758(3) 0.5864(3) 0.4301(2) 0.0154(6) Uani 1 1 d . . . . .
C26 C 0.3566(3) 0.6129(3) 0.3170(3) 0.0199(6) Uani 1 1 d . . . . .
H26 H 0.289611 0.601255 0.286857 0.024 Uiso 1 1 calc R U . . .
C27 C 0.4379(3) 0.6569(3) 0.2493(3) 0.0243(7) Uani 1 1 d . . . . .
H27 H 0.424977 0.676944 0.172810 0.029 Uiso 1 1 calc R U . . .
C28 C 0.5371(3) 0.6716(3) 0.2927(3) 0.0237(7) Uani 1 1 d . . . . .
H28 H 0.593191 0.699099 0.245430 0.028 Uiso 1 1 calc R U . . .
C29 C 0.5548(3) 0.6463(3) 0.4044(3) 0.0217(6) Uani 1 1 d . . . . .
H29 H 0.622210 0.657929 0.433665 0.026 Uiso 1 1 calc R U . . .
C30 C 0.4744(3) 0.6039(3) 0.4746(3) 0.0180(6) Uani 1 1 d . . . . .
H30 H 0.486352 0.587049 0.551468 0.022 Uiso 1 1 calc R U . . .
C31 C 0.3706(3) 0.3698(3) 0.5651(2) 0.0157(6) Uani 1 1 d . . . . .
C32 C 0.4970(3) 0.3209(3) 0.5372(3) 0.0206(6) Uani 1 1 d . . . . .
H32 H 0.537804 0.368941 0.494227 0.025 Uiso 1 1 calc R U . . .
C33 C 0.5627(3) 0.2010(3) 0.5730(3) 0.0242(7) Uani 1 1 d . . . . .
H33 H 0.648516 0.166596 0.552973 0.029 Uiso 1 1 calc R U . . .
C34 C 0.5047(3) 0.1313(3) 0.6374(3) 0.0227(7) Uani 1 1 d . . . . .
H34 H 0.551154 0.050326 0.663374 0.027 Uiso 1 1 calc R U . . .
C35 C 0.3782(3) 0.1796(3) 0.6644(2) 0.0207(6) Uani 1 1 d . . . . .
H35 H 0.338338 0.131457 0.708328 0.025 Uiso 1 1 calc R U . . .
C36 C 0.3103(3) 0.2980(3) 0.6272(2) 0.0167(6) Uani 1 1 d . . . . .
H36 H 0.223623 0.330251 0.643610 0.020 Uiso 1 1 calc R U . . .
C37 C 0.2117(3) 0.6197(3) 0.6307(2) 0.0146(6) Uani 1 1 d . . . . .
C38 C 0.1441(3) 0.5839(3) 0.7192(2) 0.0190(6) Uani 1 1 d . . . . .
H38 H 0.142237 0.503849 0.726603 0.023 Uiso 1 1 calc R U . . .
C39 C 0.0795(3) 0.6653(3) 0.7965(3) 0.0219(6) Uani 1 1 d . . . . .
H39 H 0.032874 0.641343 0.856710 0.026 Uiso 1 1 calc R U . . .
C40 C 0.0833(3) 0.7826(3) 0.7852(3) 0.0204(6) Uani 1 1 d . . . . .
H40 H 0.037427 0.839011 0.837123 0.024 Uiso 1 1 calc R U . . .
C41 C 0.1531(3) 0.8176(3) 0.6994(3) 0.0214(7) Uani 1 1 d . . . . .
H41 H 0.157164 0.896774 0.693672 0.026 Uiso 1 1 calc R U . . .
C42 C 0.2177(3) 0.7362(3) 0.6211(3) 0.0188(6) Uani 1 1 d . . . . .
H42 H 0.265432 0.759860 0.561702 0.023 Uiso 1 1 calc R U . . .
C43 C 0.1566(3) 0.5162(3) 0.4454(2) 0.0159(6) Uani 1 1 d . . . . .
C44 C 0.0390(3) 0.6045(3) 0.4537(3) 0.0187(6) Uani 1 1 d . . . . .
H44 H 0.021650 0.666389 0.502826 0.022 Uiso 1 1 calc R U . . .
C45 C -0.0526(3) 0.6020(3) 0.3903(3) 0.0236(7) Uani 1 1 d . . . . .
H45 H -0.132972 0.661999 0.396406 0.028 Uiso 1 1 calc R U . . .
C46 C -0.0275(3) 0.5119(3) 0.3177(3) 0.0250(7) Uani 1 1 d . . . . .
H46 H -0.090301 0.511165 0.273638 0.030 Uiso 1 1 calc R U . . .
C47 C 0.0892(3) 0.4234(3) 0.3098(3) 0.0266(7) Uani 1 1 d . . . . .
H47 H 0.106104 0.361814 0.260422 0.032 Uiso 1 1 calc R U . . .
C48 C 0.1811(3) 0.4243(3) 0.3736(3) 0.0218(7) Uani 1 1 d . . . . .
H48 H 0.260729 0.362913 0.368687 0.026 Uiso 1 1 calc R U . . .
C49 C 0.7821(3) -0.1593(3) 0.9599(2) 0.0161(6) Uani 1 1 d . . . . .
H49A H 0.849250 -0.133196 0.978841 0.019 Uiso 1 1 calc R U . . .
H49B H 0.801758 -0.185548 0.883905 0.019 Uiso 1 1 calc R U . . .
C50 C 0.6491(3) 0.0338(3) 1.0282(2) 0.0173(6) Uani 1 1 d . . . . .
C51 C 0.5211(3) 0.1324(3) 1.0353(2) 0.0188(6) Uani 1 1 d . . . . .
H51 H 0.533296 0.207774 1.052717 0.023 Uiso 1 1 calc R U . . .
C52 C 0.4427(3) 0.1674(3) 0.9343(2) 0.0226(6) Uani 1 1 d . . . . .
H52A H 0.442411 0.094146 0.902259 0.027 Uiso 1 1 calc R U . . .
H52B H 0.474313 0.216541 0.876776 0.027 Uiso 1 1 calc R U . . .
C53 C 0.4362(3) 0.1024(3) 1.1308(3) 0.0203(6) Uani 1 1 d . . . . .
C54 C 0.3126(3) 0.2421(3) 0.9802(2) 0.0234(6) Uani 1 1 d . . . . .
C55 C 0.4524(3) 0.1408(3) 1.2423(3) 0.0289(7) Uani 1 1 d . . . . .
H55A H 0.533204 0.089077 1.268581 0.035 Uiso 1 1 calc R U . . .
H55B H 0.447327 0.225770 1.233828 0.035 Uiso 1 1 calc R U . . .
H55C H 0.387055 0.132244 1.295912 0.035 Uiso 1 1 calc R U . . .
C56 C 0.4427(3) -0.0290(3) 1.1413(3) 0.0295(7) Uani 1 1 d . . . . .
H56A H 0.523713 -0.082066 1.166111 0.035 Uiso 1 1 calc R U . . .
H56B H 0.377839 -0.038146 1.195242 0.035 Uiso 1 1 calc R U . . .
H56C H 0.430642 -0.051305 1.069390 0.035 Uiso 1 1 calc R U . . .
C57 C 0.2967(3) 0.3758(3) 0.9887(3) 0.0344(7) Uani 1 1 d . . . . .
H57A H 0.296121 0.416845 0.914331 0.041 Uiso 1 1 calc R U . . .
H57B H 0.218502 0.416265 1.029932 0.041 Uiso 1 1 calc R U . . .
H57C H 0.365368 0.379517 1.027193 0.041 Uiso 1 1 calc R U . . .
C58 C 0.2070(3) 0.2338(3) 0.9209(3) 0.0337(7) Uani 1 1 d . . . . .
H58A H 0.206389 0.273414 0.845940 0.040 Uiso 1 1 calc R U . . .
H58B H 0.218006 0.148193 0.916952 0.040 Uiso 1 1 calc R U . . .
H58C H 0.128370 0.274394 0.961512 0.040 Uiso 1 1 calc R U . . .
C59 C 0.4441(3) 0.7160(3) 0.8576(3) 0.0188(6) Uani 1 1 d . . . . .
H59A H 0.416368 0.744183 0.932368 0.023 Uiso 1 1 calc R U . . .
H59B H 0.380801 0.688185 0.832711 0.023 Uiso 1 1 calc R U . . .
C60 C 0.5814(3) 0.5124(3) 0.8150(2) 0.0186(6) Uani 1 1 d . . . . .
C61 C 0.7122(3) 0.4217(2) 0.8288(2) 0.0178(6) Uani 1 1 d . . . . .
H61 H 0.739074 0.428812 0.902439 0.021 Uiso 1 1 calc R U . . .
C62 C 0.7239(3) 0.2898(3) 0.8209(2) 0.0217(6) Uani 1 1 d . . . . .
H62A H 0.671816 0.284834 0.763251 0.026 Uiso 1 1 calc R U . . .
H62B H 0.697870 0.255212 0.892370 0.026 Uiso 1 1 calc R U . . .
C63 C 0.8053(3) 0.4437(3) 0.7382(2) 0.0207(6) Uani 1 1 d . . . . .
C64 C 0.8609(3) 0.2210(3) 0.7906(2) 0.0221(6) Uani 1 1 d . . . . .
C65 C 0.7554(3) 0.4741(3) 0.6223(2) 0.0272(6) Uani 1 1 d . . . . .
H65A H 0.690624 0.554789 0.618533 0.033 Uiso 1 1 calc R U . . .
H65B H 0.822803 0.473503 0.567233 0.033 Uiso 1 1 calc R U . . .
H65C H 0.720993 0.413386 0.607033 0.033 Uiso 1 1 calc R U . . .
C66 C 0.8569(3) 0.5394(3) 0.7631(3) 0.0301(7) Uani 1 1 d . . . . .
H66A H 0.791330 0.619577 0.759400 0.036 Uiso 1 1 calc R U . . .
H66B H 0.888180 0.520050 0.837249 0.036 Uiso 1 1 calc R U . . .
H66C H 0.924419 0.539900 0.708549 0.036 Uiso 1 1 calc R U . . .
C67 C 0.8807(3) 0.1314(3) 0.7041(3) 0.0311(7) Uani 1 1 d . . . . .
H67A H 0.852448 0.065313 0.735574 0.037 Uiso 1 1 calc R U . . .
H67B H 0.833636 0.173218 0.639911 0.037 Uiso 1 1 calc R U . . .
H67C H 0.968779 0.097801 0.681225 0.037 Uiso 1 1 calc R U . . .
C68 C 0.9334(3) 0.1569(3) 0.8915(3) 0.0322(7) Uani 1 1 d . . . . .
H68A H 0.905489 0.090650 0.922922 0.039 Uiso 1 1 calc R U . . .
H68B H 1.021742 0.123717 0.869279 0.039 Uiso 1 1 calc R U . . .
H68C H 0.919656 0.215138 0.946924 0.039 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT Version 2018/2 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_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 1.455(2) . ?
S1 O1 1.456(2) . ?
S1 O3 1.465(2) . ?
S1 C49 1.805(3) . ?
S2 O6 1.450(2) . ?
S2 O8 1.459(2) . ?
S2 O7 1.461(2) . ?
S2 C59 1.804(3) . ?
P1 C7 1.790(3) . ?
P1 C1 1.793(3) . ?
P1 C19 1.797(3) . ?
P1 C13 1.797(3) . ?
P2 C25 1.787(3) . ?
P2 C43 1.793(3) . ?
P2 C31 1.795(3) . ?
P2 C37 1.805(3) . ?
O4 C50 1.230(4) . ?
O5 N2 1.274(3) . ?
O9 C60 1.226(4) . ?
O10 N4 1.275(3) . ?
N1 C50 1.357(4) . ?
N1 C49 1.441(4) . ?
N1 H1N 0.8800 . ?
N2 C54 1.479(4) . ?
N2 C53 1.484(4) . ?
N3 C60 1.343(4) . ?
N3 C59 1.436(4) . ?
N3 H3N 0.8800 . ?
N4 C64 1.482(4) . ?
N4 C63 1.488(4) . ?
C1 C6 1.382(4) . ?
C1 C2 1.409(4) . ?
C2 C3 1.387(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.393(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.397(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.394(4) . ?
C7 C8 1.400(4) . ?
C8 C9 1.383(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.379(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.387(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.392(5) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.397(4) . ?
C13 C14 1.401(4) . ?
C14 C15 1.391(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.380(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.397(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.386(4) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.390(4) . ?
C19 C24 1.396(4) . ?
C20 C21 1.392(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.393(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.384(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.385(4) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C30 1.401(4) . ?
C25 C26 1.403(4) . ?
C26 C27 1.398(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.386(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.381(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.396(4) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.395(4) . ?
C31 C36 1.404(4) . ?
C32 C33 1.392(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.381(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.393(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.387(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.392(4) . ?
C37 C42 1.396(4) . ?
C38 C39 1.387(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.396(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.382(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.395(4) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.393(4) . ?
C43 C48 1.403(4) . ?
C44 C45 1.385(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.393(5) . ?
C45 H45 0.9500 . ?
C46 C47 1.386(5) . ?
C46 H46 0.9500 . ?
C47 C48 1.385(5) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.526(4) . ?
C51 C52 1.533(4) . ?
C51 C53 1.548(4) . ?
C51 H51 1.0000 . ?
C52 C54 1.538(4) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C56 1.520(4) . ?
C53 C55 1.529(4) . ?
C54 C58 1.521(4) . ?
C54 C57 1.540(4) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.526(4) . ?
C61 C62 1.530(4) . ?
C61 C63 1.539(4) . ?
C61 H61 1.0000 . ?
C62 C64 1.534(4) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C66 1.528(4) . ?
C63 C65 1.537(4) . ?
C64 C67 1.522(4) . ?
C64 C68 1.527(4) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?

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 114.11(13) . . ?
O2 S1 O3 112.18(13) . . ?
O1 S1 O3 113.23(14) . . ?
O2 S1 C49 106.71(14) . . ?
O1 S1 C49 103.76(14) . . ?
O3 S1 C49 105.91(14) . . ?
O6 S2 O8 114.41(15) . . ?
O6 S2 O7 112.53(14) . . ?
O8 S2 O7 113.04(15) . . ?
O6 S2 C59 106.78(14) . . ?
O8 S2 C59 102.91(15) . . ?
O7 S2 C59 106.11(14) . . ?
C7 P1 C1 106.41(14) . . ?
C7 P1 C19 108.33(14) . . ?
C1 P1 C19 113.58(13) . . ?
C7 P1 C13 109.27(13) . . ?
C1 P1 C13 109.34(14) . . ?
C19 P1 C13 109.79(14) . . ?
C25 P2 C43 110.07(14) . . ?
C25 P2 C31 108.51(14) . . ?
C43 P2 C31 107.31(14) . . ?
C25 P2 C37 109.05(14) . . ?
C43 P2 C37 107.96(14) . . ?
C31 P2 C37 113.90(13) . . ?
C50 N1 C49 121.1(3) . . ?
C50 N1 H1N 119.5 . . ?
C49 N1 H1N 119.5 . . ?
O5 N2 C54 123.0(2) . . ?
O5 N2 C53 121.2(2) . . ?
C54 N2 C53 115.8(2) . . ?
C60 N3 C59 123.0(3) . . ?
C60 N3 H3N 118.5 . . ?
C59 N3 H3N 118.5 . . ?
O10 N4 C64 122.6(2) . . ?
O10 N4 C63 122.1(3) . . ?
C64 N4 C63 114.7(2) . . ?
C6 C1 C2 119.8(3) . . ?
C6 C1 P1 121.1(2) . . ?
C2 C1 P1 118.7(2) . . ?
C3 C2 C1 119.7(3) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C2 C3 C4 119.8(3) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C5 C4 C3 120.7(3) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 119.4(3) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C1 C6 C5 120.5(3) . . ?
C1 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C12 C7 C8 119.9(3) . . ?
C12 C7 P1 120.5(2) . . ?
C8 C7 P1 119.4(2) . . ?
C9 C8 C7 119.7(3) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C10 C9 C8 120.5(3) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 120.1(3) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 C12 120.3(3) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C7 119.5(3) . . ?
C11 C12 H12 120.2 . . ?
C7 C12 H12 120.2 . . ?
C18 C13 C14 120.1(3) . . ?
C18 C13 P1 119.3(2) . . ?
C14 C13 P1 120.6(2) . . ?
C15 C14 C13 119.4(3) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C16 C15 C14 120.6(3) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C17 120.0(3) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C18 C17 C16 120.3(3) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C13 119.6(3) . . ?
C17 C18 H18 120.2 . . ?
C13 C18 H18 120.2 . . ?
C20 C19 C24 119.7(3) . . ?
C20 C19 P1 121.4(2) . . ?
C24 C19 P1 119.0(2) . . ?
C19 C20 C21 120.1(3) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C20 C21 C22 119.8(3) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C23 C22 C21 119.9(3) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C24 120.4(3) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C23 C24 C19 120.0(3) . . ?
C23 C24 H24 120.0 . . ?
C19 C24 H24 120.0 . . ?
C30 C25 C26 120.7(3) . . ?
C30 C25 P2 118.5(2) . . ?
C26 C25 P2 120.8(2) . . ?
C27 C26 C25 118.7(3) . . ?
C27 C26 H26 120.6 . . ?
C25 C26 H26 120.6 . . ?
C28 C27 C26 120.7(3) . . ?
C28 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C29 C28 C27 120.2(3) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C28 C29 C30 120.6(3) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C29 C30 C25 119.1(3) . . ?
C29 C30 H30 120.5 . . ?
C25 C30 H30 120.5 . . ?
C32 C31 C36 120.2(3) . . ?
C32 C31 P2 121.5(2) . . ?
C36 C31 P2 118.2(2) . . ?
C33 C32 C31 119.2(3) . . ?
C33 C32 H32 120.4 . . ?
C31 C32 H32 120.4 . . ?
C34 C33 C32 120.8(3) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C33 C34 C35 120.0(3) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C36 C35 C34 120.1(3) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C35 C36 C31 119.6(3) . . ?
C35 C36 H36 120.2 . . ?
C31 C36 H36 120.2 . . ?
C38 C37 C42 120.3(3) . . ?
C38 C37 P2 120.7(2) . . ?
C42 C37 P2 118.7(2) . . ?
C39 C38 C37 120.0(3) . . ?
C39 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C38 C39 C40 119.6(3) . . ?
C38 C39 H39 120.2 . . ?
C40 C39 H39 120.2 . . ?
C41 C40 C39 120.7(3) . . ?
C41 C40 H40 119.7 . . ?
C39 C40 H40 119.7 . . ?
C40 C41 C42 119.8(3) . . ?
C40 C41 H41 120.1 . . ?
C42 C41 H41 120.1 . . ?
C41 C42 C37 119.6(3) . . ?
C41 C42 H42 120.2 . . ?
C37 C42 H42 120.2 . . ?
C44 C43 C48 119.7(3) . . ?
C44 C43 P2 120.8(2) . . ?
C48 C43 P2 119.4(2) . . ?
C45 C44 C43 119.9(3) . . ?
C45 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C44 C45 C46 120.3(3) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C47 C46 C45 120.0(3) . . ?
C47 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C48 C47 C46 120.2(3) . . ?
C48 C47 H47 119.9 . . ?
C46 C47 H47 119.9 . . ?
C47 C48 C43 119.9(3) . . ?
C47 C48 H48 120.0 . . ?
C43 C48 H48 120.0 . . ?
N1 C49 S1 113.8(2) . . ?
N1 C49 H49A 108.8 . . ?
S1 C49 H49A 108.8 . . ?
N1 C49 H49B 108.8 . . ?
S1 C49 H49B 108.8 . . ?
H49A C49 H49B 107.7 . . ?
O4 C50 N1 123.1(3) . . ?
O4 C50 C51 118.8(3) . . ?
N1 C50 C51 118.1(3) . . ?
C50 C51 C52 119.2(2) . . ?
C50 C51 C53 112.4(2) . . ?
C52 C51 C53 104.6(2) . . ?
C50 C51 H51 106.6 . . ?
C52 C51 H51 106.6 . . ?
C53 C51 H51 106.6 . . ?
C51 C52 C54 104.1(2) . . ?
C51 C52 H52A 110.9 . . ?
C54 C52 H52A 110.9 . . ?
C51 C52 H52B 110.9 . . ?
C54 C52 H52B 110.9 . . ?
H52A C52 H52B 109.0 . . ?
N2 C53 C56 109.2(2) . . ?
N2 C53 C55 108.2(2) . . ?
C56 C53 C55 110.8(3) . . ?
N2 C53 C51 100.3(2) . . ?
C56 C53 C51 114.1(2) . . ?
C55 C53 C51 113.6(2) . . ?
N2 C54 C58 109.3(3) . . ?
N2 C54 C52 100.5(2) . . ?
C58 C54 C52 115.0(2) . . ?
N2 C54 C57 108.5(3) . . ?
C58 C54 C57 110.5(3) . . ?
C52 C54 C57 112.3(3) . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C54 C57 H57A 109.5 . . ?
C54 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C54 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C54 C58 H58A 109.5 . . ?
C54 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C54 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N3 C59 S2 113.2(2) . . ?
N3 C59 H59A 108.9 . . ?
S2 C59 H59A 108.9 . . ?
N3 C59 H59B 108.9 . . ?
S2 C59 H59B 108.9 . . ?
H59A C59 H59B 107.7 . . ?
O9 C60 N3 124.0(3) . . ?
O9 C60 C61 123.0(3) . . ?
N3 C60 C61 113.0(3) . . ?
C60 C61 C62 113.5(2) . . ?
C60 C61 C63 112.4(2) . . ?
C62 C61 C63 104.4(2) . . ?
C60 C61 H61 108.8 . . ?
C62 C61 H61 108.8 . . ?
C63 C61 H61 108.8 . . ?
C61 C62 C64 105.8(2) . . ?
C61 C62 H62A 110.6 . . ?
C64 C62 H62A 110.6 . . ?
C61 C62 H62B 110.6 . . ?
C64 C62 H62B 110.6 . . ?
H62A C62 H62B 108.7 . . ?
N4 C63 C66 110.3(2) . . ?
N4 C63 C65 109.2(2) . . ?
C66 C63 C65 109.6(3) . . ?
N4 C63 C61 99.9(2) . . ?
C66 C63 C61 113.7(2) . . ?
C65 C63 C61 113.6(2) . . ?
N4 C64 C67 109.6(3) . . ?
N4 C64 C68 109.3(2) . . ?
C67 C64 C68 110.1(3) . . ?
N4 C64 C62 101.9(2) . . ?
C67 C64 C62 113.0(2) . . ?
C68 C64 C62 112.7(3) . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C64 C67 H67A 109.5 . . ?
C64 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C64 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C64 C68 H68A 109.5 . . ?
C64 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C64 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 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
C7 P1 C1 C6 112.2(3) . . . . ?
C19 P1 C1 C6 -128.7(2) . . . . ?
C13 P1 C1 C6 -5.7(3) . . . . ?
C7 P1 C1 C2 -59.9(3) . . . . ?
C19 P1 C1 C2 59.2(3) . . . . ?
C13 P1 C1 C2 -177.8(2) . . . . ?
C6 C1 C2 C3 0.0(5) . . . . ?
P1 C1 C2 C3 172.1(2) . . . . ?
C1 C2 C3 C4 -1.8(5) . . . . ?
C2 C3 C4 C5 2.2(5) . . . . ?
C3 C4 C5 C6 -0.8(5) . . . . ?
C2 C1 C6 C5 1.4(5) . . . . ?
P1 C1 C6 C5 -170.6(2) . . . . ?
C4 C5 C6 C1 -1.0(5) . . . . ?
C1 P1 C7 C12 159.3(2) . . . . ?
C19 P1 C7 C12 36.8(3) . . . . ?
C13 P1 C7 C12 -82.7(3) . . . . ?
C1 P1 C7 C8 -24.7(3) . . . . ?
C19 P1 C7 C8 -147.2(2) . . . . ?
C13 P1 C7 C8 93.3(3) . . . . ?
C12 C7 C8 C9 0.7(4) . . . . ?
P1 C7 C8 C9 -175.4(2) . . . . ?
C7 C8 C9 C10 0.9(5) . . . . ?
C8 C9 C10 C11 -1.7(5) . . . . ?
C9 C10 C11 C12 1.0(5) . . . . ?
C10 C11 C12 C7 0.5(5) . . . . ?
C8 C7 C12 C11 -1.4(5) . . . . ?
P1 C7 C12 C11 174.6(3) . . . . ?
C7 P1 C13 C18 -176.2(2) . . . . ?
C1 P1 C13 C18 -60.1(3) . . . . ?
C19 P1 C13 C18 65.1(3) . . . . ?
C7 P1 C13 C14 3.9(3) . . . . ?
C1 P1 C13 C14 120.0(2) . . . . ?
C19 P1 C13 C14 -114.8(2) . . . . ?
C18 C13 C14 C15 -0.9(4) . . . . ?
P1 C13 C14 C15 178.9(2) . . . . ?
C13 C14 C15 C16 -0.2(5) . . . . ?
C14 C15 C16 C17 0.4(5) . . . . ?
C15 C16 C17 C18 0.4(5) . . . . ?
C16 C17 C18 C13 -1.5(4) . . . . ?
C14 C13 C18 C17 1.8(4) . . . . ?
P1 C13 C18 C17 -178.1(2) . . . . ?
C7 P1 C19 C20 -125.8(3) . . . . ?
C1 P1 C19 C20 116.2(3) . . . . ?
C13 P1 C19 C20 -6.5(3) . . . . ?
C7 P1 C19 C24 54.2(3) . . . . ?
C1 P1 C19 C24 -63.8(3) . . . . ?
C13 P1 C19 C24 173.4(2) . . . . ?
C24 C19 C20 C21 0.9(5) . . . . ?
P1 C19 C20 C21 -179.1(3) . . . . ?
C19 C20 C21 C22 0.7(5) . . . . ?
C20 C21 C22 C23 -1.7(5) . . . . ?
C21 C22 C23 C24 1.0(5) . . . . ?
C22 C23 C24 C19 0.6(5) . . . . ?
C20 C19 C24 C23 -1.6(4) . . . . ?
P1 C19 C24 C23 178.4(2) . . . . ?
C43 P2 C25 C30 177.4(2) . . . . ?
C31 P2 C25 C30 -65.5(3) . . . . ?
C37 P2 C25 C30 59.1(3) . . . . ?
C43 P2 C25 C26 -5.6(3) . . . . ?
C31 P2 C25 C26 111.6(2) . . . . ?
C37 P2 C25 C26 -123.8(2) . . . . ?
C30 C25 C26 C27 0.1(4) . . . . ?
P2 C25 C26 C27 -176.9(2) . . . . ?
C25 C26 C27 C28 1.4(4) . . . . ?
C26 C27 C28 C29 -2.0(5) . . . . ?
C27 C28 C29 C30 1.1(5) . . . . ?
C28 C29 C30 C25 0.4(5) . . . . ?
C26 C25 C30 C29 -1.0(4) . . . . ?
P2 C25 C30 C29 176.1(2) . . . . ?
C25 P2 C31 C32 4.6(3) . . . . ?
C43 P2 C31 C32 123.5(3) . . . . ?
C37 P2 C31 C32 -117.1(3) . . . . ?
C25 P2 C31 C36 -173.4(2) . . . . ?
C43 P2 C31 C36 -54.5(3) . . . . ?
C37 P2 C31 C36 64.9(3) . . . . ?
C36 C31 C32 C33 -0.9(5) . . . . ?
P2 C31 C32 C33 -178.9(2) . . . . ?
C31 C32 C33 C34 -1.4(5) . . . . ?
C32 C33 C34 C35 2.0(5) . . . . ?
C33 C34 C35 C36 -0.4(5) . . . . ?
C34 C35 C36 C31 -1.9(4) . . . . ?
C32 C31 C36 C35 2.6(4) . . . . ?
P2 C31 C36 C35 -179.4(2) . . . . ?
C25 P2 C37 C38 -172.5(2) . . . . ?
C43 P2 C37 C38 67.9(3) . . . . ?
C31 P2 C37 C38 -51.1(3) . . . . ?
C25 P2 C37 C42 13.7(3) . . . . ?
C43 P2 C37 C42 -105.8(3) . . . . ?
C31 P2 C37 C42 135.1(2) . . . . ?
C42 C37 C38 C39 1.9(4) . . . . ?
P2 C37 C38 C39 -171.8(2) . . . . ?
C37 C38 C39 C40 -0.4(5) . . . . ?
C38 C39 C40 C41 -1.5(5) . . . . ?
C39 C40 C41 C42 1.9(5) . . . . ?
C40 C41 C42 C37 -0.4(5) . . . . ?
C38 C37 C42 C41 -1.5(5) . . . . ?
P2 C37 C42 C41 172.3(2) . . . . ?
C25 P2 C43 C44 -99.4(3) . . . . ?
C31 P2 C43 C44 142.7(2) . . . . ?
C37 P2 C43 C44 19.6(3) . . . . ?
C25 P2 C43 C48 77.2(3) . . . . ?
C31 P2 C43 C48 -40.7(3) . . . . ?
C37 P2 C43 C48 -163.9(2) . . . . ?
C48 C43 C44 C45 -0.7(5) . . . . ?
P2 C43 C44 C45 175.9(3) . . . . ?
C43 C44 C45 C46 -0.4(5) . . . . ?
C44 C45 C46 C47 0.9(5) . . . . ?
C45 C46 C47 C48 -0.2(5) . . . . ?
C46 C47 C48 C43 -0.8(5) . . . . ?
C44 C43 C48 C47 1.3(5) . . . . ?
P2 C43 C48 C47 -175.3(3) . . . . ?
C50 N1 C49 S1 93.1(3) . . . . ?
O2 S1 C49 N1 -65.0(2) . . . . ?
O1 S1 C49 N1 174.2(2) . . . . ?
O3 S1 C49 N1 54.7(2) . . . . ?
C49 N1 C50 O4 5.1(4) . . . . ?
C49 N1 C50 C51 -173.6(2) . . . . ?
O4 C50 C51 C52 150.1(3) . . . . ?
N1 C50 C51 C52 -31.2(4) . . . . ?
O4 C50 C51 C53 -87.0(3) . . . . ?
N1 C50 C51 C53 91.7(3) . . . . ?
C50 C51 C52 C54 166.2(2) . . . . ?
C53 C51 C52 C54 39.5(3) . . . . ?
O5 N2 C53 C56 66.7(3) . . . . ?
C54 N2 C53 C56 -111.5(3) . . . . ?
O5 N2 C53 C55 -54.0(4) . . . . ?
C54 N2 C53 C55 127.9(3) . . . . ?
O5 N2 C53 C51 -173.2(2) . . . . ?
C54 N2 C53 C51 8.7(3) . . . . ?
C50 C51 C53 N2 -159.7(2) . . . . ?
C52 C51 C53 N2 -28.9(3) . . . . ?
C50 C51 C53 C56 -43.1(3) . . . . ?
C52 C51 C53 C56 87.6(3) . . . . ?
C50 C51 C53 C55 85.1(3) . . . . ?
C52 C51 C53 C55 -144.1(2) . . . . ?
O5 N2 C54 C58 -41.9(4) . . . . ?
C53 N2 C54 C58 136.2(3) . . . . ?
O5 N2 C54 C52 -163.3(3) . . . . ?
C53 N2 C54 C52 14.8(3) . . . . ?
O5 N2 C54 C57 78.7(3) . . . . ?
C53 N2 C54 C57 -103.2(3) . . . . ?
C51 C52 C54 N2 -32.3(3) . . . . ?
C51 C52 C54 C58 -149.5(3) . . . . ?
C51 C52 C54 C57 82.8(3) . . . . ?
C60 N3 C59 S2 -104.9(3) . . . . ?
O6 S2 C59 N3 69.1(3) . . . . ?
O8 S2 C59 N3 -170.1(2) . . . . ?
O7 S2 C59 N3 -51.1(3) . . . . ?
C59 N3 C60 O9 -1.1(5) . . . . ?
C59 N3 C60 C61 177.0(3) . . . . ?
O9 C60 C61 C62 -27.1(4) . . . . ?
N3 C60 C61 C62 154.8(3) . . . . ?
O9 C60 C61 C63 91.1(4) . . . . ?
N3 C60 C61 C63 -87.1(3) . . . . ?
C60 C61 C62 C64 158.2(2) . . . . ?
C63 C61 C62 C64 35.5(3) . . . . ?
O10 N4 C63 C66 -45.6(4) . . . . ?
C64 N4 C63 C66 143.0(3) . . . . ?
O10 N4 C63 C65 75.0(3) . . . . ?
C64 N4 C63 C65 -96.4(3) . . . . ?
O10 N4 C63 C61 -165.5(2) . . . . ?
C64 N4 C63 C61 23.1(3) . . . . ?
C60 C61 C63 N4 -157.8(2) . . . . ?
C62 C61 C63 N4 -34.4(3) . . . . ?
C60 C61 C63 C66 84.7(3) . . . . ?
C62 C61 C63 C66 -151.9(3) . . . . ?
C60 C61 C63 C65 -41.6(3) . . . . ?
C62 C61 C63 C65 81.8(3) . . . . ?
O10 N4 C64 C67 -53.4(3) . . . . ?
C63 N4 C64 C67 117.9(3) . . . . ?
O10 N4 C64 C68 67.3(3) . . . . ?
C63 N4 C64 C68 -121.4(3) . . . . ?
O10 N4 C64 C62 -173.3(2) . . . . ?
C63 N4 C64 C62 -2.0(3) . . . . ?
C61 C62 C64 N4 -20.6(3) . . . . ?
C61 C62 C64 C67 -138.2(3) . . . . ?
C61 C62 C64 C68 96.3(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H1N O7 . . 1_545 2.845(4) 0.880 2.072 146.0 no
N3 H3N O3 . . 1_565 2.825(4) 0.880 2.020 151.7 no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



#==============================================================================
#     End of CIF
#==============================================================================
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_xcalibur_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2022041'
loop_
_audit_author_name
_audit_author_address
'Hiroki Akutsu'
;Osaka University
Japan
;
_audit_update_record             
;
2020-09-07 deposited with the CCDC.	2020-09-28 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C30 H34 N2 O5 S17'
_chemical_formula_moiety         'C10 H18 N2 O5 S, 2(C10 H8 S8) '
_chemical_formula_weight         1047.63
_chemical_melting_point          ?
_chemical_absolute_configuration rmad

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
_space_group_IT_number           1
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
#------------------------------------------------------------------------------
_cell_length_a                   9.26369(19)
_cell_length_b                   12.4438(2)
_cell_length_c                   19.5405(3)
_cell_angle_alpha                83.5517(14)
_cell_angle_beta                 82.9266(16)
_cell_angle_gamma                70.2178(17)
_cell_volume                     2097.45(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    19280
_cell_measurement_theta_min      1.73
_cell_measurement_theta_max      31.45
_cell_measurement_temperature    290
#------------------------------------------------------------------------------
_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_size_max          1.000
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1080.00
_exptl_absorpt_coefficient_mu    0.916
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.75a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.419
_exptl_absorpt_correction_T_max  0.982

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

_diffrn_ambient_temperature      290
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_reflns_number            54015
_diffrn_reflns_av_unetI/netI     0.0637
_diffrn_reflns_av_R_equivalents  0.0613
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         2.105
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             18190
_reflns_number_gt                13636
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.903
_reflns_Friedel_fraction_max     0.896
_reflns_Friedel_fraction_full    0.941

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0434
_refine_ls_wR_factor_ref         0.1204
_refine_ls_wR_factor_gt          0.1103
_refine_ls_number_restraints     3
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         18190
_refine_ls_number_parameters     973
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0365P)²+0.6013P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.61
_refine_diff_density_min         -0.53
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 5303 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.13(6)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_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 1.2346(3) -0.33677(19) -0.12717(11) 0.0495(6) Uani 1 1 d . . . . .
S2 S 1.5239(2) -0.21352(17) -0.15042(10) 0.0419(5) Uani 1 1 d . . . . .
S3 S 1.1151(2) -0.19327(17) -0.01079(10) 0.0364(5) Uani 1 1 d . . . . .
S4 S 1.3541(2) -0.08384(16) -0.03078(10) 0.0362(5) Uani 1 1 d . . . . .
S5 S 0.9742(2) -0.06354(16) 0.12934(10) 0.0389(5) Uani 1 1 d . . . . .
S6 S 1.2069(2) 0.05211(16) 0.10659(10) 0.0388(5) Uani 1 1 d . . . . .
S7 S 0.8624(3) 0.0052(2) 0.26987(12) 0.0531(6) Uani 1 1 d . . . . .
S8 S 1.1199(3) 0.1591(2) 0.24090(13) 0.0550(6) Uani 1 1 d . . . . .
S9 S 1.3030(3) 0.09846(19) -0.20124(11) 0.0527(6) Uani 1 1 d . . . . .
S10 S 1.5861(2) 0.22539(18) -0.22640(10) 0.0433(5) Uani 1 1 d . . . . .
S11 S 1.1941(2) 0.23002(16) -0.07806(10) 0.0363(5) Uani 1 1 d . . . . .
S12 S 1.4298(2) 0.34160(15) -0.09976(9) 0.0359(5) Uani 1 1 d . . . . .
S13 S 1.0474(2) 0.36582(16) 0.05820(10) 0.0343(4) Uani 1 1 d . . . . .
S14 S 1.2796(2) 0.48047(16) 0.03586(9) 0.0351(5) Uani 1 1 d . . . . .
S15 S 0.8873(2) 0.48726(17) 0.18349(9) 0.0370(5) Uani 1 1 d . . . . .
S16 S 1.1618(3) 0.62217(17) 0.15281(11) 0.0487(6) Uani 1 1 d . . . . .
S17 S -0.1844(3) 0.8377(2) 0.75642(12) 0.0499(6) Uani 1 1 d . . . . .
S18 S 0.0657(3) 0.9967(2) 0.72438(12) 0.0524(6) Uani 1 1 d . . . . .
S19 S -0.2702(2) 0.94575(16) 0.89069(10) 0.0384(5) Uani 1 1 d . . . . .
S20 S -0.0408(2) 1.06340(15) 0.86651(10) 0.0376(5) Uani 1 1 d . . . . .
S21 S -0.4175(2) 1.08172(16) 1.02802(10) 0.0366(5) Uani 1 1 d . . . . .
S22 S -0.1795(2) 1.19279(16) 1.00652(9) 0.0351(5) Uani 1 1 d . . . . .
S23 S -0.5845(3) 1.21078(17) 1.14876(10) 0.0431(5) Uani 1 1 d . . . . .
S24 S -0.2949(3) 1.33452(19) 1.12412(11) 0.0512(6) Uani 1 1 d . . . . .
S25 S 0.7796(3) 0.37407(18) 0.84206(11) 0.0483(6) Uani 1 1 d . . . . .
S26 S 1.0541(2) 0.50811(17) 0.81150(9) 0.0371(5) Uani 1 1 d . . . . .
S27 S 0.6603(2) 0.51565(16) 0.95889(10) 0.0352(5) Uani 1 1 d . . . . .
S28 S 0.8928(2) 0.63090(16) 0.93723(10) 0.0347(4) Uani 1 1 d . . . . .
S29 S 0.5080(2) 0.65499(16) 1.09434(10) 0.0369(5) Uani 1 1 d . . . . .
S30 S 0.7450(2) 0.76616(16) 1.07342(9) 0.0351(5) Uani 1 1 d . . . . .
S31 S 0.3534(2) 0.77050(18) 1.22148(10) 0.0436(5) Uani 1 1 d . . . . .
S32 S 0.6364(3) 0.8970(2) 1.19633(12) 0.0567(7) Uani 1 1 d . . . . .
S33 S 0.6021(3) 0.4638(2) 0.36976(12) 0.0583(6) Uani 1 1 d . . . . .
S34 S 0.3239(3) 0.5244(2) 0.62145(13) 0.0633(7) Uani 1 1 d . . . . .
O1 O 0.2372(8) 0.0796(5) 0.5696(3) 0.0764(18) Uani 1 1 d . . . . .
O2 O 0.2389(7) 0.3792(5) 0.3435(3) 0.0686(16) Uani 1 1 d . . . . .
O3 O 0.6362(8) 0.4776(8) 0.4374(4) 0.101(3) Uani 1 1 d . . . . .
O4 O 0.6344(8) 0.3448(6) 0.3592(4) 0.090(2) Uani 1 1 d . . . . .
O5 O 0.6633(10) 0.5203(7) 0.3129(4) 0.108(3) Uani 1 1 d . . . . .
O6 O 0.6881(10) 0.9170(6) 0.4405(5) 0.120(3) Uani 1 1 d . . . . .
O7 O 0.6594(8) 0.5958(5) 0.6687(3) 0.082(2) Uani 1 1 d . . . . .
O8 O 0.2885(9) 0.6308(7) 0.6507(4) 0.107(3) Uani 1 1 d . . . . .
O9 O 0.2682(10) 0.4401(8) 0.6634(6) 0.162(5) Uani 1 1 d . . . . .
O10 O 0.2811(8) 0.5388(6) 0.5519(3) 0.084(2) Uani 1 1 d . . . . .
N1 N 0.1952(9) 0.1668(5) 0.5273(3) 0.0519(17) Uani 1 1 d . . . . .
N2 N 0.3156(8) 0.4711(6) 0.4181(3) 0.0488(17) Uani 1 1 d . . . . .
H2 H 0.307546 0.485594 0.460682 0.059 Uiso 1 1 calc R U . . .
N3 N 0.7305(9) 0.8220(6) 0.4767(4) 0.064(2) Uani 1 1 d . . . . .
N4 N 0.6089(8) 0.5268(6) 0.5760(3) 0.0472(16) Uani 1 1 d . . . . .
H4 H 0.621381 0.524444 0.531754 0.057 Uiso 1 1 calc R U . . .
C1 C 1.3908(10) -0.3584(7) -0.1947(4) 0.044(2) Uani 1 1 d . . . . .
H1A H 1.479633 -0.419645 -0.178672 0.053 Uiso 1 1 calc R U . . .
H1B H 1.361063 -0.382986 -0.234551 0.053 Uiso 1 1 calc R U . . .
C2 C 1.4375(10) -0.2530(7) -0.2172(4) 0.046(2) Uani 1 1 d . . . . .
H2A H 1.347294 -0.189499 -0.229433 0.055 Uiso 1 1 calc R U . . .
H2B H 1.510190 -0.267918 -0.258001 0.055 Uiso 1 1 calc R U . . .
C3 C 1.2603(9) -0.2377(6) -0.0783(4) 0.0342(18) Uani 1 1 d . . . . .
C4 C 1.3704(9) -0.1880(6) -0.0868(3) 0.0318(16) Uani 1 1 d . . . . .
C5 C 1.1973(8) -0.1026(6) 0.0210(3) 0.0284(15) Uani 1 1 d . . . . .
C6 C 1.1345(9) -0.0461(6) 0.0791(3) 0.0331(17) Uani 1 1 d . . . . .
C7 C 0.9890(9) 0.0134(6) 0.1967(4) 0.0358(18) Uani 1 1 d . . . . .
C8 C 1.0924(8) 0.0691(6) 0.1858(4) 0.0353(18) Uani 1 1 d . . . . .
C9 C 0.8937(12) 0.1013(8) 0.3265(4) 0.060(3) Uani 1 1 d . . . . .
H9A H 0.801224 0.130569 0.357388 0.072 Uiso 1 1 calc R U . . .
H9B H 0.976583 0.057924 0.354668 0.072 Uiso 1 1 calc R U . . .
C10 C 0.9330(9) 0.2003(7) 0.2881(4) 0.049(2) Uani 1 1 d . . . . .
H10A H 0.928951 0.254598 0.320824 0.059 Uiso 1 1 calc R U . . .
H10B H 0.855961 0.238641 0.256081 0.059 Uiso 1 1 calc R U . . .
C11 C 1.3899(18) 0.1387(16) -0.2797(5) 0.146(7) Uani 1 1 d . . . . .
H11A H 1.405326 0.077884 -0.309600 0.175 Uiso 1 1 calc R U . . .
H11B H 1.312650 0.205490 -0.299190 0.175 Uiso 1 1 calc R U . . .
C12 C 1.5200(13) 0.1633(10) -0.2883(5) 0.082(3) Uani 1 1 d . . . . .
H12A H 1.514524 0.213602 -0.330288 0.099 Uiso 1 1 calc R U . . .
H12B H 1.601657 0.092255 -0.298225 0.099 Uiso 1 1 calc R U . . .
C13 C 1.3295(9) 0.1933(6) -0.1492(4) 0.0346(18) Uani 1 1 d . . . . .
C14 C 1.4379(9) 0.2434(6) -0.1598(4) 0.0309(16) Uani 1 1 d . . . . .
C15 C 1.2701(8) 0.3249(6) -0.0495(3) 0.0295(16) Uani 1 1 d . . . . .
C16 C 1.2071(9) 0.3843(6) 0.0077(4) 0.0338(17) Uani 1 1 d . . . . .
C17 C 1.0327(9) 0.4663(6) 0.1156(4) 0.0311(16) Uani 1 1 d . . . . .
C18 C 1.1407(9) 0.5198(6) 0.1051(4) 0.0298(16) Uani 1 1 d . . . . .
C19 C 0.9853(12) 0.5219(10) 0.2472(4) 0.066(3) Uani 1 1 d . . . . .
H19A H 0.918132 0.534350 0.289852 0.079 Uiso 1 1 calc R U . . .
H19B H 1.076091 0.456752 0.256436 0.079 Uiso 1 1 calc R U . . .
C20 C 1.0328(13) 0.6238(10) 0.2275(5) 0.075(3) Uani 1 1 d . . . . .
H20A H 1.079396 0.636929 0.266198 0.089 Uiso 1 1 calc R U . . .
H20B H 0.940432 0.689131 0.221222 0.089 Uiso 1 1 calc R U . . .
C21 C 0.0003(11) 0.7984(7) 0.7085(4) 0.053(2) Uani 1 1 d . . . . .
H21A H 0.077634 0.757837 0.739942 0.064 Uiso 1 1 calc R U . . .
H21B H 0.002568 0.745867 0.674934 0.064 Uiso 1 1 calc R U . . .
C22 C 0.0429(11) 0.8969(7) 0.6711(4) 0.054(2) Uani 1 1 d . . . . .
H22A H -0.035827 0.938141 0.640393 0.064 Uiso 1 1 calc R U . . .
H22B H 0.138698 0.866303 0.642518 0.064 Uiso 1 1 calc R U . . .
C23 C -0.1568(9) 0.9297(6) 0.8112(4) 0.0354(18) Uani 1 1 d . . . . .
C24 C -0.0532(9) 0.9847(6) 0.7995(4) 0.0338(17) Uani 1 1 d . . . . .
C25 C -0.2005(8) 1.0461(6) 0.9173(3) 0.0297(16) Uani 1 1 d . . . . .
C26 C -0.2590(9) 1.1009(6) 0.9769(3) 0.0315(16) Uani 1 1 d . . . . .
C27 C -0.4329(9) 1.1864(6) 1.0841(4) 0.0325(16) Uani 1 1 d . . . . .
C28 C -0.3205(9) 1.2355(6) 1.0746(3) 0.0298(16) Uani 1 1 d . . . . .
C29 C -0.5030(11) 1.2588(7) 1.2141(4) 0.046(2) Uani 1 1 d . . . . .
H29A H -0.578596 1.277950 1.253680 0.055 Uiso 1 1 calc R U . . .
H29B H -0.414408 1.196432 1.229308 0.055 Uiso 1 1 calc R U . . .
C30 C -0.4540(9) 1.3608(7) 1.1893(4) 0.045(2) Uani 1 1 d . . . . .
H30A H -0.426754 1.388678 1.228630 0.054 Uiso 1 1 calc R U . . .
H30B H -0.541194 1.421100 1.171177 0.054 Uiso 1 1 calc R U . . .
C31 C 0.9066(10) 0.3762(8) 0.7642(4) 0.056(2) Uani 1 1 d . . . . .
H31A H 1.000858 0.311777 0.768426 0.067 Uiso 1 1 calc R U . . .
H31B H 0.858086 0.365119 0.725526 0.067 Uiso 1 1 calc R U . . .
C32 C 0.9482(10) 0.4832(8) 0.7476(4) 0.050(2) Uani 1 1 d . . . . .
H32A H 0.854436 0.548079 0.743335 0.060 Uiso 1 1 calc R U . . .
H32B H 1.009158 0.478214 0.703318 0.060 Uiso 1 1 calc R U . . .
C33 C 0.8002(9) 0.4768(6) 0.8893(3) 0.0321(17) Uani 1 1 d . . . . .
C34 C 0.9092(9) 0.5282(6) 0.8794(4) 0.0309(16) Uani 1 1 d . . . . .
C35 C 0.7342(8) 0.6128(6) 0.9869(3) 0.0261(14) Uani 1 1 d . . . . .
C36 C 0.6683(8) 0.6720(6) 1.0450(3) 0.0308(16) Uani 1 1 d . . . . .
C37 C 0.4986(9) 0.7514(6) 1.1533(4) 0.0303(16) Uani 1 1 d . . . . .
C38 C 0.6084(9) 0.8032(6) 1.1446(4) 0.0326(17) Uani 1 1 d . . . . .
C39 C 0.4440(15) 0.8106(10) 1.2873(4) 0.088(4) Uani 1 1 d . . . . .
H39A H 0.364263 0.839632 1.324114 0.105 Uiso 1 1 calc R U . . .
H39B H 0.516312 0.740571 1.306405 0.105 Uiso 1 1 calc R U . . .
C40 C 0.5200(19) 0.8874(15) 1.2722(6) 0.148(7) Uani 1 1 d . . . . .
H40A H 0.584050 0.876949 1.309749 0.178 Uiso 1 1 calc R U . . .
H40B H 0.442333 0.962399 1.275633 0.178 Uiso 1 1 calc R U . . .
C41 C -0.0490(14) 0.1465(8) 0.5055(6) 0.110(4) Uani 1 1 d . . . . .
H41A H -0.156077 0.188195 0.501369 0.132 Uiso 1 1 calc R U . . .
H41B H -0.002811 0.112448 0.462984 0.132 Uiso 1 1 calc R U . . .
H41C H -0.039151 0.087574 0.542509 0.132 Uiso 1 1 calc R U . . .
C42 C -0.0390(12) 0.2845(8) 0.5891(5) 0.078(3) Uani 1 1 d . . . . .
H42A H -0.146619 0.325530 0.585912 0.094 Uiso 1 1 calc R U . . .
H42B H -0.026947 0.226294 0.626653 0.094 Uiso 1 1 calc R U . . .
H42C H 0.012219 0.336663 0.597192 0.094 Uiso 1 1 calc R U . . .
C43 C 0.3703(13) 0.1465(8) 0.4215(4) 0.083(3) Uani 1 1 d . . . . .
H43A H 0.440424 0.178521 0.393347 0.100 Uiso 1 1 calc R U . . .
H43B H 0.424428 0.068618 0.436760 0.100 Uiso 1 1 calc R U . . .
H43C H 0.288777 0.148406 0.394976 0.100 Uiso 1 1 calc R U . . .
C44 C 0.4297(10) 0.2183(8) 0.5247(4) 0.070(2) Uani 1 1 d . . . . .
H44A H 0.499197 0.249766 0.495593 0.084 Uiso 1 1 calc R U . . .
H44B H 0.384720 0.265184 0.562707 0.084 Uiso 1 1 calc R U . . .
H44C H 0.485187 0.142004 0.542156 0.084 Uiso 1 1 calc R U . . .
C45 C 0.0322(10) 0.2282(6) 0.5208(4) 0.0525(19) Uani 1 1 d . . . . .
C46 C 0.3037(10) 0.2150(7) 0.4832(4) 0.054(2) Uani 1 1 d . . . . .
C47 C 0.0419(7) 0.3170(5) 0.4598(3) 0.0447(13) Uani 1 1 d . . . . .
H47A H 0.045946 0.286398 0.415773 0.054 Uiso 1 1 calc R U . . .
H47B H -0.045667 0.386859 0.463348 0.054 Uiso 1 1 calc R U . . .
C48 C 0.1934(7) 0.3388(5) 0.4675(3) 0.0357(13) Uani 1 1 d . . . . .
H48 H 0.179921 0.384163 0.507168 0.043 Uiso 1 1 calc R U . . .
C49 C 0.2509(10) 0.3979(7) 0.4024(4) 0.0497(19) Uani 1 1 d . . . . .
C50 C 0.3991(10) 0.5280(7) 0.3675(5) 0.061(2) Uani 1 1 d . . . . .
H50A H 0.369303 0.608050 0.376586 0.073 Uiso 1 1 calc R U . . .
H50B H 0.371647 0.524535 0.321665 0.073 Uiso 1 1 calc R U . . .
C51 C 1.0034(13) 0.7824(10) 0.4911(6) 0.111(4) Uani 1 1 d . . . . .
H51A H 1.103937 0.726300 0.484569 0.133 Uiso 1 1 calc R U . . .
H51B H 1.002017 0.852453 0.464625 0.133 Uiso 1 1 calc R U . . .
H51C H 0.979100 0.796109 0.539244 0.133 Uiso 1 1 calc R U . . .
C52 C 0.9260(15) 0.7156(9) 0.3939(5) 0.107(5) Uani 1 1 d . . . . .
H52A H 1.028333 0.661853 0.387598 0.129 Uiso 1 1 calc R U . . .
H52B H 0.853946 0.683881 0.379958 0.129 Uiso 1 1 calc R U . . .
H52C H 0.920356 0.785457 0.366248 0.129 Uiso 1 1 calc R U . . .
C53 C 0.5681(13) 0.8730(9) 0.5868(5) 0.093(3) Uani 1 1 d . . . . .
H53A H 0.499961 0.848365 0.621143 0.112 Uiso 1 1 calc R U . . .
H53B H 0.654342 0.876287 0.608142 0.112 Uiso 1 1 calc R U . . .
H53C H 0.513936 0.947539 0.566512 0.112 Uiso 1 1 calc R U . . .
C54 C 0.4887(13) 0.7778(9) 0.4988(7) 0.110(4) Uani 1 1 d . . . . .
H54A H 0.422104 0.754794 0.534642 0.132 Uiso 1 1 calc R U . . .
H54B H 0.433133 0.850893 0.477088 0.132 Uiso 1 1 calc R U . . .
H54C H 0.523958 0.722051 0.464974 0.132 Uiso 1 1 calc R U . . .
C55 C 0.8878(11) 0.7395(7) 0.4679(5) 0.069(3) Uani 1 1 d . . . . .
C56 C 0.6262(11) 0.7870(7) 0.5299(5) 0.070(3) Uani 1 1 d . . . . .
C57 C 0.8584(10) 0.6331(6) 0.5099(4) 0.081(3) Uani 1 1 d . . . . .
H57A H 0.828915 0.588762 0.479732 0.097 Uiso 1 1 calc R U . . .
H57B H 0.951255 0.584312 0.530130 0.097 Uiso 1 1 calc R U . . .
C58 C 0.7399(9) 0.6731(6) 0.5620(5) 0.072(2) Uani 1 1 d . . . . .
H58 H 0.789026 0.699085 0.595473 0.087 Uiso 1 1 calc R U . . .
C59 C 0.6658(10) 0.5954(7) 0.6049(5) 0.058(2) Uani 1 1 d . . . . .
C60 C 0.5294(10) 0.4586(7) 0.6154(5) 0.060(2) Uani 1 1 d . . . . .
H60A H 0.563070 0.442491 0.661707 0.072 Uiso 1 1 calc R U . . .
H60B H 0.556518 0.386178 0.594867 0.072 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_structure_solution    'SIR2014 (Burla, et al., 2014)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_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 C3 1.734(8) . ?
S1 C1 1.804(7) . ?
S2 C4 1.737(7) . ?
S2 C2 1.803(9) . ?
S3 C3 1.755(7) . ?
S3 C5 1.759(7) . ?
S4 C5 1.733(7) . ?
S4 C4 1.745(7) . ?
S5 C6 1.740(7) . ?
S5 C7 1.756(8) . ?
S6 C6 1.738(7) . ?
S6 C8 1.756(7) . ?
S7 C7 1.751(7) . ?
S7 C9 1.831(9) . ?
S8 C8 1.735(7) . ?
S8 C10 1.796(7) . ?
S9 C13 1.737(7) . ?
S9 C11 1.746(11) . ?
S10 C14 1.745(7) . ?
S10 C12 1.774(9) . ?
S11 C15 1.735(7) . ?
S11 C13 1.744(7) . ?
S12 C15 1.733(7) . ?
S12 C14 1.765(7) . ?
S13 C17 1.732(7) . ?
S13 C16 1.742(8) . ?
S14 C16 1.723(8) . ?
S14 C18 1.737(7) . ?
S15 C17 1.744(7) . ?
S15 C19 1.796(8) . ?
S16 C18 1.735(7) . ?
S16 C20 1.766(8) . ?
S17 C23 1.750(7) . ?
S17 C21 1.785(8) . ?
S18 C24 1.749(7) . ?
S18 C22 1.787(8) . ?
S19 C25 1.738(7) . ?
S19 C23 1.756(7) . ?
S20 C25 1.739(7) . ?
S20 C24 1.757(7) . ?
S21 C26 1.742(7) . ?
S21 C27 1.754(7) . ?
S22 C26 1.734(7) . ?
S22 C28 1.738(7) . ?
S23 C27 1.738(7) . ?
S23 C29 1.808(8) . ?
S24 C28 1.742(7) . ?
S24 C30 1.791(8) . ?
S25 C33 1.731(8) . ?
S25 C31 1.809(8) . ?
S26 C34 1.741(7) . ?
S26 C32 1.792(9) . ?
S27 C35 1.740(7) . ?
S27 C33 1.747(7) . ?
S28 C35 1.724(7) . ?
S28 C34 1.757(7) . ?
S29 C37 1.729(7) . ?
S29 C36 1.731(7) . ?
S30 C36 1.730(8) . ?
S30 C38 1.750(7) . ?
S31 C37 1.748(7) . ?
S31 C39 1.816(10) . ?
S32 C38 1.728(7) . ?
S32 C40 1.740(10) . ?
S33 O5 1.411(7) . ?
S33 O3 1.438(7) . ?
S33 O4 1.441(7) . ?
S33 C50 1.781(9) . ?
S34 O8 1.420(7) . ?
S34 O10 1.438(7) . ?
S34 O9 1.452(8) . ?
S34 C60 1.795(8) . ?
O1 N1 1.267(8) . ?
O2 C49 1.226(9) . ?
O6 N3 1.272(9) . ?
O7 C59 1.241(10) . ?
N1 C45 1.458(11) . ?
N1 C46 1.480(11) . ?
N2 C49 1.326(11) . ?
N2 C50 1.451(10) . ?
N2 H2 0.8600 . ?
N3 C56 1.464(11) . ?
N3 C55 1.473(11) . ?
N4 C59 1.346(11) . ?
N4 C60 1.411(11) . ?
N4 H4 0.8600 . ?
C1 C2 1.519(11) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.347(10) . ?
C5 C6 1.364(8) . ?
C7 C8 1.345(11) . ?
C9 C10 1.497(12) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.327(14) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.335(11) . ?
C15 C16 1.367(8) . ?
C17 C18 1.363(10) . ?
C19 C20 1.475(13) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.499(12) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.340(11) . ?
C25 C26 1.374(8) . ?
C27 C28 1.359(10) . ?
C29 C30 1.500(11) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.498(12) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.352(11) . ?
C35 C36 1.385(8) . ?
C37 C38 1.362(11) . ?
C39 C40 1.356(15) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 C45 1.526(11) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 C45 1.546(11) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 C46 1.502(10) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 C46 1.515(12) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 C47 1.547(10) . ?
C46 C48 1.554(9) . ?
C47 C48 1.545(8) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 C49 1.527(9) . ?
C48 H48 0.9800 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 C55 1.483(14) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 C55 1.485(12) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 C56 1.550(13) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 C56 1.520(15) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 C57 1.565(11) . ?
C56 C58 1.570(10) . ?
C57 C58 1.398(10) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 C59 1.495(11) . ?
C58 H58 0.9800 . ?
C60 H60A 0.9700 . ?
C60 H60B 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
C3 S1 C1 103.7(4) . . ?
C4 S2 C2 99.2(4) . . ?
C3 S3 C5 95.1(3) . . ?
C5 S4 C4 95.8(3) . . ?
C6 S5 C7 94.5(4) . . ?
C6 S6 C8 95.1(4) . . ?
C7 S7 C9 102.7(4) . . ?
C8 S8 C10 99.1(4) . . ?
C13 S9 C11 99.4(5) . . ?
C14 S10 C12 101.8(4) . . ?
C15 S11 C13 95.4(4) . . ?
C15 S12 C14 95.4(3) . . ?
C17 S13 C16 95.6(4) . . ?
C16 S14 C18 95.6(4) . . ?
C17 S15 C19 98.6(4) . . ?
C18 S16 C20 104.1(4) . . ?
C23 S17 C21 99.0(4) . . ?
C24 S18 C22 103.3(4) . . ?
C25 S19 C23 95.0(3) . . ?
C25 S20 C24 95.1(3) . . ?
C26 S21 C27 94.8(3) . . ?
C26 S22 C28 95.2(3) . . ?
C27 S23 C29 100.1(4) . . ?
C28 S24 C30 104.3(4) . . ?
C33 S25 C31 103.9(4) . . ?
C34 S26 C32 97.2(4) . . ?
C35 S27 C33 95.0(4) . . ?
C35 S28 C34 95.6(3) . . ?
C37 S29 C36 95.2(4) . . ?
C36 S30 C38 95.1(4) . . ?
C37 S31 C39 100.5(4) . . ?
C38 S32 C40 104.2(5) . . ?
O5 S33 O3 117.2(5) . . ?
O5 S33 O4 111.4(5) . . ?
O3 S33 O4 111.4(5) . . ?
O5 S33 C50 103.8(5) . . ?
O3 S33 C50 106.5(4) . . ?
O4 S33 C50 105.3(5) . . ?
O8 S34 O10 112.2(5) . . ?
O8 S34 O9 115.3(6) . . ?
O10 S34 O9 111.5(7) . . ?
O8 S34 C60 107.4(5) . . ?
O10 S34 C60 105.9(4) . . ?
O9 S34 C60 103.7(5) . . ?
O1 N1 C45 120.6(7) . . ?
O1 N1 C46 123.7(7) . . ?
C45 N1 C46 115.6(6) . . ?
C49 N2 C50 123.7(7) . . ?
C49 N2 H2 118.1 . . ?
C50 N2 H2 118.1 . . ?
O6 N3 C56 122.2(7) . . ?
O6 N3 C55 122.4(8) . . ?
C56 N3 C55 115.3(7) . . ?
C59 N4 C60 122.5(7) . . ?
C59 N4 H4 118.7 . . ?
C60 N4 H4 118.7 . . ?
C2 C1 S1 114.3(5) . . ?
C2 C1 H1A 108.7 . . ?
S1 C1 H1A 108.7 . . ?
C2 C1 H1B 108.7 . . ?
S1 C1 H1B 108.7 . . ?
H1A C1 H1B 107.6 . . ?
C1 C2 S2 112.3(6) . . ?
C1 C2 H2A 109.1 . . ?
S2 C2 H2A 109.1 . . ?
C1 C2 H2B 109.1 . . ?
S2 C2 H2B 109.1 . . ?
H2A C2 H2B 107.9 . . ?
C4 C3 S1 129.4(5) . . ?
C4 C3 S3 116.8(5) . . ?
S1 C3 S3 113.8(5) . . ?
C3 C4 S2 126.2(6) . . ?
C3 C4 S4 117.2(5) . . ?
S2 C4 S4 116.5(4) . . ?
C6 C5 S4 123.5(5) . . ?
C6 C5 S3 122.0(5) . . ?
S4 C5 S3 114.4(3) . . ?
C5 C6 S6 121.9(6) . . ?
C5 C6 S5 122.8(5) . . ?
S6 C6 S5 115.3(4) . . ?
C8 C7 S7 129.4(6) . . ?
C8 C7 S5 117.4(5) . . ?
S7 C7 S5 113.2(5) . . ?
C7 C8 S8 126.5(5) . . ?
C7 C8 S6 116.5(5) . . ?
S8 C8 S6 116.9(5) . . ?
C10 C9 S7 113.5(6) . . ?
C10 C9 H9A 108.9 . . ?
S7 C9 H9A 108.9 . . ?
C10 C9 H9B 108.9 . . ?
S7 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
C9 C10 S8 113.3(6) . . ?
C9 C10 H10A 108.9 . . ?
S8 C10 H10A 108.9 . . ?
C9 C10 H10B 108.9 . . ?
S8 C10 H10B 108.9 . . ?
H10A C10 H10B 107.7 . . ?
C12 C11 S9 126.0(9) . . ?
C12 C11 H11A 105.8 . . ?
S9 C11 H11A 105.8 . . ?
C12 C11 H11B 105.8 . . ?
S9 C11 H11B 105.8 . . ?
H11A C11 H11B 106.2 . . ?
C11 C12 S10 124.8(7) . . ?
C11 C12 H12A 106.1 . . ?
S10 C12 H12A 106.1 . . ?
C11 C12 H12B 106.1 . . ?
S10 C12 H12B 106.1 . . ?
H12A C12 H12B 106.3 . . ?
C14 C13 S9 126.8(6) . . ?
C14 C13 S11 117.7(5) . . ?
S9 C13 S11 115.5(5) . . ?
C13 C14 S10 128.2(6) . . ?
C13 C14 S12 116.3(5) . . ?
S10 C14 S12 115.5(4) . . ?
C16 C15 S12 122.1(5) . . ?
C16 C15 S11 122.7(5) . . ?
S12 C15 S11 115.2(4) . . ?
C15 C16 S14 123.1(5) . . ?
C15 C16 S13 121.6(5) . . ?
S14 C16 S13 115.2(4) . . ?
C18 C17 S13 116.6(5) . . ?
C18 C17 S15 125.2(5) . . ?
S13 C17 S15 118.2(5) . . ?
C17 C18 S16 128.7(5) . . ?
C17 C18 S14 117.0(5) . . ?
S16 C18 S14 114.3(4) . . ?
C20 C19 S15 114.6(7) . . ?
C20 C19 H19A 108.6 . . ?
S15 C19 H19A 108.6 . . ?
C20 C19 H19B 108.6 . . ?
S15 C19 H19B 108.6 . . ?
H19A C19 H19B 107.6 . . ?
C19 C20 S16 118.2(6) . . ?
C19 C20 H20A 107.8 . . ?
S16 C20 H20A 107.8 . . ?
C19 C20 H20B 107.8 . . ?
S16 C20 H20B 107.8 . . ?
H20A C20 H20B 107.1 . . ?
C22 C21 S17 114.7(6) . . ?
C22 C21 H21A 108.6 . . ?
S17 C21 H21A 108.6 . . ?
C22 C21 H21B 108.6 . . ?
S17 C21 H21B 108.6 . . ?
H21A C21 H21B 107.6 . . ?
C21 C22 S18 115.9(6) . . ?
C21 C22 H22A 108.3 . . ?
S18 C22 H22A 108.3 . . ?
C21 C22 H22B 108.3 . . ?
S18 C22 H22B 108.3 . . ?
H22A C22 H22B 107.4 . . ?
C24 C23 S17 126.3(6) . . ?
C24 C23 S19 117.2(5) . . ?
S17 C23 S19 116.4(5) . . ?
C23 C24 S18 129.0(6) . . ?
C23 C24 S20 116.6(5) . . ?
S18 C24 S20 114.2(4) . . ?
C26 C25 S19 122.7(5) . . ?
C26 C25 S20 122.3(5) . . ?
S19 C25 S20 114.8(3) . . ?
C25 C26 S22 122.4(5) . . ?
C25 C26 S21 122.0(5) . . ?
S22 C26 S21 115.6(4) . . ?
C28 C27 S23 126.9(5) . . ?
C28 C27 S21 116.5(5) . . ?
S23 C27 S21 116.4(4) . . ?
C27 C28 S22 117.3(5) . . ?
C27 C28 S24 128.2(5) . . ?
S22 C28 S24 114.5(4) . . ?
C30 C29 S23 113.3(5) . . ?
C30 C29 H29A 108.9 . . ?
S23 C29 H29A 108.9 . . ?
C30 C29 H29B 108.9 . . ?
S23 C29 H29B 108.9 . . ?
H29A C29 H29B 107.7 . . ?
C29 C30 S24 114.9(5) . . ?
C29 C30 H30A 108.6 . . ?
S24 C30 H30A 108.6 . . ?
C29 C30 H30B 108.6 . . ?
S24 C30 H30B 108.6 . . ?
H30A C30 H30B 107.5 . . ?
C32 C31 S25 115.5(5) . . ?
C32 C31 H31A 108.4 . . ?
S25 C31 H31A 108.4 . . ?
C32 C31 H31B 108.4 . . ?
S25 C31 H31B 108.4 . . ?
H31A C31 H31B 107.5 . . ?
C31 C32 S26 113.4(6) . . ?
C31 C32 H32A 108.9 . . ?
S26 C32 H32A 108.9 . . ?
C31 C32 H32B 108.9 . . ?
S26 C32 H32B 108.9 . . ?
H32A C32 H32B 107.7 . . ?
C34 C33 S25 128.5(5) . . ?
C34 C33 S27 117.5(5) . . ?
S25 C33 S27 113.9(5) . . ?
C33 C34 S26 125.7(5) . . ?
C33 C34 S28 116.1(5) . . ?
S26 C34 S28 118.1(4) . . ?
C36 C35 S28 122.6(5) . . ?
C36 C35 S27 121.8(5) . . ?
S28 C35 S27 115.7(4) . . ?
C35 C36 S30 121.4(5) . . ?
C35 C36 S29 122.6(5) . . ?
S30 C36 S29 115.9(4) . . ?
C38 C37 S29 117.5(5) . . ?
C38 C37 S31 125.1(5) . . ?
S29 C37 S31 117.4(4) . . ?
C37 C38 S32 128.8(5) . . ?
C37 C38 S30 116.2(5) . . ?
S32 C38 S30 115.0(4) . . ?
C40 C39 S31 121.4(8) . . ?
C40 C39 H39A 107.0 . . ?
S31 C39 H39A 107.0 . . ?
C40 C39 H39B 107.0 . . ?
S31 C39 H39B 107.0 . . ?
H39A C39 H39B 106.7 . . ?
C39 C40 S32 125.1(9) . . ?
C39 C40 H40A 106.0 . . ?
S32 C40 H40A 106.0 . . ?
C39 C40 H40B 106.0 . . ?
S32 C40 H40B 106.0 . . ?
H40A C40 H40B 106.3 . . ?
C45 C41 H41A 109.5 . . ?
C45 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C45 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C45 C42 H42A 109.5 . . ?
C45 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C45 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C46 C43 H43A 109.5 . . ?
C46 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C46 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C46 C44 H44A 109.5 . . ?
C46 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C46 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N1 C45 C41 110.4(7) . . ?
N1 C45 C42 108.1(7) . . ?
C41 C45 C42 110.9(8) . . ?
N1 C45 C47 100.8(6) . . ?
C41 C45 C47 113.4(7) . . ?
C42 C45 C47 112.6(6) . . ?
N1 C46 C43 110.2(8) . . ?
N1 C46 C44 110.3(6) . . ?
C43 C46 C44 111.0(8) . . ?
N1 C46 C48 99.5(6) . . ?
C43 C46 C48 115.6(6) . . ?
C44 C46 C48 109.7(7) . . ?
C48 C47 C45 103.4(5) . . ?
C48 C47 H47A 111.1 . . ?
C45 C47 H47A 111.1 . . ?
C48 C47 H47B 111.1 . . ?
C45 C47 H47B 111.1 . . ?
H47A C47 H47B 109.0 . . ?
C49 C48 C47 112.9(5) . . ?
C49 C48 C46 112.2(5) . . ?
C47 C48 C46 101.5(5) . . ?
C49 C48 H48 110.0 . . ?
C47 C48 H48 110.0 . . ?
C46 C48 H48 110.0 . . ?
O2 C49 N2 124.8(8) . . ?
O2 C49 C48 124.0(8) . . ?
N2 C49 C48 111.3(7) . . ?
N2 C50 S33 111.7(6) . . ?
N2 C50 H50A 109.3 . . ?
S33 C50 H50A 109.3 . . ?
N2 C50 H50B 109.3 . . ?
S33 C50 H50B 109.3 . . ?
H50A C50 H50B 107.9 . . ?
C55 C51 H51A 109.5 . . ?
C55 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C55 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C55 C52 H52A 109.5 . . ?
C55 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C55 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C56 C53 H53A 109.5 . . ?
C56 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C56 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C56 C54 H54A 109.5 . . ?
C56 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C56 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N3 C55 C51 112.1(8) . . ?
N3 C55 C52 108.8(9) . . ?
C51 C55 C52 110.0(9) . . ?
N3 C55 C57 98.7(7) . . ?
C51 C55 C57 117.8(8) . . ?
C52 C55 C57 108.8(8) . . ?
N3 C56 C54 111.0(9) . . ?
N3 C56 C53 110.9(8) . . ?
C54 C56 C53 109.2(9) . . ?
N3 C56 C58 100.6(7) . . ?
C54 C56 C58 116.9(8) . . ?
C53 C56 C58 107.9(8) . . ?
C58 C57 C55 107.8(6) . . ?
C58 C57 H57A 110.1 . . ?
C55 C57 H57A 110.1 . . ?
C58 C57 H57B 110.1 . . ?
C55 C57 H57B 110.1 . . ?
H57A C57 H57B 108.5 . . ?
C57 C58 C59 121.9(7) . . ?
C57 C58 C56 105.9(7) . . ?
C59 C58 C56 115.5(7) . . ?
C57 C58 H58 103.8 . . ?
C59 C58 H58 103.8 . . ?
C56 C58 H58 103.8 . . ?
O7 C59 N4 120.9(8) . . ?
O7 C59 C58 117.3(10) . . ?
N4 C59 C58 121.7(8) . . ?
N4 C60 S34 113.5(6) . . ?
N4 C60 H60A 108.9 . . ?
S34 C60 H60A 108.9 . . ?
N4 C60 H60B 108.9 . . ?
S34 C60 H60B 108.9 . . ?
H60A C60 H60B 107.7 . . ?

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
C3 S1 C1 C2 -32.7(7) . . . . ?
S1 C1 C2 S2 67.6(7) . . . . ?
C4 S2 C2 C1 -60.7(6) . . . . ?
C1 S1 C3 C4 -0.7(9) . . . . ?
C1 S1 C3 S3 176.3(4) . . . . ?
C5 S3 C3 C4 -4.2(7) . . . . ?
C5 S3 C3 S1 178.4(4) . . . . ?
S1 C3 C4 S2 -1.5(11) . . . . ?
S3 C3 C4 S2 -178.4(5) . . . . ?
S1 C3 C4 S4 175.9(5) . . . . ?
S3 C3 C4 S4 -1.1(8) . . . . ?
C2 S2 C4 C3 28.5(8) . . . . ?
C2 S2 C4 S4 -148.9(5) . . . . ?
C5 S4 C4 C3 5.9(6) . . . . ?
C5 S4 C4 S2 -176.6(4) . . . . ?
C4 S4 C5 C6 176.1(7) . . . . ?
C4 S4 C5 S3 -8.5(5) . . . . ?
C3 S3 C5 C6 -176.4(6) . . . . ?
C3 S3 C5 S4 8.1(5) . . . . ?
S4 C5 C6 S6 0.3(9) . . . . ?
S3 C5 C6 S6 -174.8(4) . . . . ?
S4 C5 C6 S5 178.4(4) . . . . ?
S3 C5 C6 S5 3.3(9) . . . . ?
C8 S6 C6 C5 -171.9(6) . . . . ?
C8 S6 C6 S5 9.8(5) . . . . ?
C7 S5 C6 C5 170.7(7) . . . . ?
C7 S5 C6 S6 -11.0(5) . . . . ?
C9 S7 C7 C8 4.3(9) . . . . ?
C9 S7 C7 S5 -175.6(5) . . . . ?
C6 S5 C7 C8 8.4(7) . . . . ?
C6 S5 C7 S7 -171.6(4) . . . . ?
S7 C7 C8 S8 -4.9(12) . . . . ?
S5 C7 C8 S8 175.0(4) . . . . ?
S7 C7 C8 S6 177.0(5) . . . . ?
S5 C7 C8 S6 -3.0(9) . . . . ?
C10 S8 C8 C7 -23.8(8) . . . . ?
C10 S8 C8 S6 154.3(5) . . . . ?
C6 S6 C8 C7 -4.1(7) . . . . ?
C6 S6 C8 S8 177.7(4) . . . . ?
C7 S7 C9 C10 32.5(8) . . . . ?
S7 C9 C10 S8 -69.2(8) . . . . ?
C8 S8 C10 C9 60.8(7) . . . . ?
C13 S9 C11 C12 41.6(17) . . . . ?
S9 C11 C12 S10 -31(2) . . . . ?
C14 S10 C12 C11 -1.1(16) . . . . ?
C11 S9 C13 C14 -24.2(10) . . . . ?
C11 S9 C13 S11 152.8(7) . . . . ?
C15 S11 C13 C14 -0.5(7) . . . . ?
C15 S11 C13 S9 -177.8(4) . . . . ?
S9 C13 C14 S10 -2.2(11) . . . . ?
S11 C13 C14 S10 -179.2(4) . . . . ?
S9 C13 C14 S12 177.0(4) . . . . ?
S11 C13 C14 S12 0.0(9) . . . . ?
C12 S10 C14 C13 17.8(9) . . . . ?
C12 S10 C14 S12 -161.4(5) . . . . ?
C15 S12 C14 C13 0.5(6) . . . . ?
C15 S12 C14 S10 179.8(4) . . . . ?
C14 S12 C15 C16 -179.5(6) . . . . ?
C14 S12 C15 S11 -0.8(5) . . . . ?
C13 S11 C15 C16 179.5(6) . . . . ?
C13 S11 C15 S12 0.8(5) . . . . ?
S12 C15 C16 S14 -0.4(9) . . . . ?
S11 C15 C16 S14 -178.9(5) . . . . ?
S12 C15 C16 S13 -179.5(5) . . . . ?
S11 C15 C16 S13 2.0(9) . . . . ?
C18 S14 C16 C15 178.4(6) . . . . ?
C18 S14 C16 S13 -2.5(5) . . . . ?
C17 S13 C16 C15 -178.4(6) . . . . ?
C17 S13 C16 S14 2.4(5) . . . . ?
C16 S13 C17 C18 -1.3(7) . . . . ?
C16 S13 C17 S15 -179.0(5) . . . . ?
C19 S15 C17 C18 -29.8(8) . . . . ?
C19 S15 C17 S13 147.6(5) . . . . ?
S13 C17 C18 S16 -179.0(5) . . . . ?
S15 C17 C18 S16 -1.5(11) . . . . ?
S13 C17 C18 S14 -0.2(8) . . . . ?
S15 C17 C18 S14 177.3(4) . . . . ?
C20 S16 C18 C17 10.1(9) . . . . ?
C20 S16 C18 S14 -168.7(5) . . . . ?
C16 S14 C18 C17 1.6(7) . . . . ?
C16 S14 C18 S16 -179.4(4) . . . . ?
C17 S15 C19 C20 59.9(8) . . . . ?
S15 C19 C20 S16 -60.5(11) . . . . ?
C18 S16 C20 C19 22.0(10) . . . . ?
C23 S17 C21 C22 -58.3(7) . . . . ?
S17 C21 C22 S18 64.7(9) . . . . ?
C24 S18 C22 C21 -26.7(8) . . . . ?
C21 S17 C23 C24 22.4(8) . . . . ?
C21 S17 C23 S19 -154.5(5) . . . . ?
C25 S19 C23 C24 5.5(7) . . . . ?
C25 S19 C23 S17 -177.4(4) . . . . ?
S17 C23 C24 S18 8.9(11) . . . . ?
S19 C23 C24 S18 -174.3(4) . . . . ?
S17 C23 C24 S20 -175.3(4) . . . . ?
S19 C23 C24 S20 1.5(8) . . . . ?
C22 S18 C24 C23 -10.1(8) . . . . ?
C22 S18 C24 S20 174.0(5) . . . . ?
C25 S20 C24 C23 -7.6(6) . . . . ?
C25 S20 C24 S18 168.8(4) . . . . ?
C23 S19 C25 C26 174.3(6) . . . . ?
C23 S19 C25 S20 -10.6(5) . . . . ?
C24 S20 C25 C26 -173.6(6) . . . . ?
C24 S20 C25 S19 11.2(5) . . . . ?
S19 C25 C26 S22 175.0(4) . . . . ?
S20 C25 C26 S22 0.3(9) . . . . ?
S19 C25 C26 S21 -4.5(9) . . . . ?
S20 C25 C26 S21 -179.2(4) . . . . ?
C28 S22 C26 C25 174.6(6) . . . . ?
C28 S22 C26 S21 -5.8(5) . . . . ?
C27 S21 C26 C25 -173.7(7) . . . . ?
C27 S21 C26 S22 6.7(5) . . . . ?
C29 S23 C27 C28 -24.4(8) . . . . ?
C29 S23 C27 S21 151.9(5) . . . . ?
C26 S21 C27 C28 -5.3(6) . . . . ?
C26 S21 C27 S23 178.0(5) . . . . ?
S23 C27 C28 S22 178.6(5) . . . . ?
S21 C27 C28 S22 2.2(8) . . . . ?
S23 C27 C28 S24 0.7(11) . . . . ?
S21 C27 C28 S24 -175.7(5) . . . . ?
C26 S22 C28 C27 2.1(7) . . . . ?
C26 S22 C28 S24 -179.7(4) . . . . ?
C30 S24 C28 C27 -1.7(8) . . . . ?
C30 S24 C28 S22 -179.6(4) . . . . ?
C27 S23 C29 C30 57.0(6) . . . . ?
S23 C29 C30 S24 -67.0(7) . . . . ?
C28 S24 C30 C29 35.2(7) . . . . ?
C33 S25 C31 C32 -20.7(8) . . . . ?
S25 C31 C32 S26 63.2(8) . . . . ?
C34 S26 C32 C31 -64.8(6) . . . . ?
C31 S25 C33 C34 -13.7(8) . . . . ?
C31 S25 C33 S27 166.9(5) . . . . ?
C35 S27 C33 C34 -0.4(7) . . . . ?
C35 S27 C33 S25 179.1(4) . . . . ?
S25 C33 C34 S26 3.7(11) . . . . ?
S27 C33 C34 S26 -176.9(4) . . . . ?
S25 C33 C34 S28 179.1(5) . . . . ?
S27 C33 C34 S28 -1.4(8) . . . . ?
C32 S26 C34 C33 31.9(7) . . . . ?
C32 S26 C34 S28 -143.4(5) . . . . ?
C35 S28 C34 C33 2.5(6) . . . . ?
C35 S28 C34 S26 178.3(4) . . . . ?
C34 S28 C35 C36 177.8(6) . . . . ?
C34 S28 C35 S27 -2.7(5) . . . . ?
C33 S27 C35 C36 -178.4(6) . . . . ?
C33 S27 C35 S28 2.1(5) . . . . ?
S28 C35 C36 S30 -1.9(8) . . . . ?
S27 C35 C36 S30 178.6(4) . . . . ?
S28 C35 C36 S29 179.3(4) . . . . ?
S27 C35 C36 S29 -0.1(8) . . . . ?
C38 S30 C36 C35 -179.6(6) . . . . ?
C38 S30 C36 S29 -0.7(5) . . . . ?
C37 S29 C36 C35 179.8(6) . . . . ?
C37 S29 C36 S30 1.0(5) . . . . ?
C36 S29 C37 C38 -1.0(7) . . . . ?
C36 S29 C37 S31 -178.6(4) . . . . ?
C39 S31 C37 C38 -25.7(8) . . . . ?
C39 S31 C37 S29 151.7(6) . . . . ?
S29 C37 C38 S32 -176.5(5) . . . . ?
S31 C37 C38 S32 0.9(11) . . . . ?
S29 C37 C38 S30 0.7(9) . . . . ?
S31 C37 C38 S30 178.0(4) . . . . ?
C40 S32 C38 C37 12.5(10) . . . . ?
C40 S32 C38 S30 -164.6(8) . . . . ?
C36 S30 C38 C37 0.0(7) . . . . ?
C36 S30 C38 S32 177.6(4) . . . . ?
C37 S31 C39 C40 44.6(13) . . . . ?
S31 C39 C40 S32 -39(2) . . . . ?
C38 S32 C40 C39 7.7(18) . . . . ?
O1 N1 C45 C41 -54.8(10) . . . . ?
C46 N1 C45 C41 126.9(8) . . . . ?
O1 N1 C45 C42 66.7(10) . . . . ?
C46 N1 C45 C42 -111.6(8) . . . . ?
O1 N1 C45 C47 -175.0(7) . . . . ?
C46 N1 C45 C47 6.7(8) . . . . ?
O1 N1 C46 C43 79.7(9) . . . . ?
C45 N1 C46 C43 -102.0(8) . . . . ?
O1 N1 C46 C44 -43.2(10) . . . . ?
C45 N1 C46 C44 135.1(7) . . . . ?
O1 N1 C46 C48 -158.4(7) . . . . ?
C45 N1 C46 C48 19.9(8) . . . . ?
N1 C45 C47 C48 -31.0(6) . . . . ?
C41 C45 C47 C48 -149.0(7) . . . . ?
C42 C45 C47 C48 84.0(8) . . . . ?
C45 C47 C48 C49 164.1(5) . . . . ?
C45 C47 C48 C46 43.8(6) . . . . ?
N1 C46 C48 C49 -158.4(6) . . . . ?
C43 C46 C48 C49 -40.5(11) . . . . ?
C44 C46 C48 C49 85.9(7) . . . . ?
N1 C46 C48 C47 -37.6(6) . . . . ?
C43 C46 C48 C47 80.3(9) . . . . ?
C44 C46 C48 C47 -153.3(6) . . . . ?
C50 N2 C49 O2 -8.4(12) . . . . ?
C50 N2 C49 C48 171.3(6) . . . . ?
C47 C48 C49 O2 -36.3(9) . . . . ?
C46 C48 C49 O2 77.6(9) . . . . ?
C47 C48 C49 N2 144.0(6) . . . . ?
C46 C48 C49 N2 -102.1(7) . . . . ?
C49 N2 C50 S33 -102.6(8) . . . . ?
O5 S33 C50 N2 173.4(7) . . . . ?
O3 S33 C50 N2 -62.2(8) . . . . ?
O4 S33 C50 N2 56.3(8) . . . . ?
O6 N3 C55 C51 69.0(12) . . . . ?
C56 N3 C55 C51 -111.1(9) . . . . ?
O6 N3 C55 C52 -52.9(13) . . . . ?
C56 N3 C55 C52 127.0(9) . . . . ?
O6 N3 C55 C57 -166.3(10) . . . . ?
C56 N3 C55 C57 13.6(10) . . . . ?
O6 N3 C56 C54 60.9(12) . . . . ?
C55 N3 C56 C54 -118.9(9) . . . . ?
O6 N3 C56 C53 -60.7(13) . . . . ?
C55 N3 C56 C53 119.4(9) . . . . ?
O6 N3 C56 C58 -174.6(10) . . . . ?
C55 N3 C56 C58 5.5(11) . . . . ?
N3 C55 C57 C58 -30.4(10) . . . . ?
C51 C55 C57 C58 90.4(10) . . . . ?
C52 C55 C57 C58 -143.7(10) . . . . ?
C55 C57 C58 C59 170.3(8) . . . . ?
C55 C57 C58 C56 35.5(11) . . . . ?
N3 C56 C58 C57 -25.2(10) . . . . ?
C54 C56 C58 C57 95.1(11) . . . . ?
C53 C56 C58 C57 -141.4(9) . . . . ?
N3 C56 C58 C59 -163.4(8) . . . . ?
C54 C56 C58 C59 -43.1(13) . . . . ?
C53 C56 C58 C59 80.4(11) . . . . ?
C60 N4 C59 O7 4.8(11) . . . . ?
C60 N4 C59 C58 -175.7(7) . . . . ?
C57 C58 C59 O7 127.5(10) . . . . ?
C56 C58 C59 O7 -101.6(10) . . . . ?
C57 C58 C59 N4 -52.1(12) . . . . ?
C56 C58 C59 N4 78.8(10) . . . . ?
C59 N4 C60 S34 95.8(8) . . . . ?
O8 S34 C60 N4 -57.7(8) . . . . ?
O10 S34 C60 N4 62.4(8) . . . . ?
O9 S34 C60 N4 179.8(8) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N2 H2 O10 . . . 2.784(10) 0.860 1.929 172.6 no
N4 H4 O3 . . . 2.805(10) 0.860 1.970 163.3 no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



#==============================================================================
#     End of CIF
#==============================================================================
_exptl_crystal_preparation       
'Magnetic properties,Electrical Conducting Property'
####################################################################### 
# 
# 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_M190524A_ETpcnm_Rac-1_106K
_database_code_depnum_ccdc_archive 'CCDC 2022046'
loop_
_audit_author_name
_audit_author_address
'Hiroki Akutsu'
;Osaka University
Japan
;
_audit_update_record             
;
2020-08-07 deposited with the CCDC.	2020-09-28 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C30 H34 N2 O5 S17'
_chemical_formula_moiety         '2(C10 H8 S8), C10 H18 N2 O5 S'
_chemical_formula_weight         1047.63
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   9.28307(18)
_cell_length_b                   12.2324(2)
_cell_length_c                   19.4799(4)
_cell_angle_alpha                83.644(6)
_cell_angle_beta                 83.390(6)
_cell_angle_gamma                69.658(5)
_cell_volume                     2054.34(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    16151
_cell_measurement_theta_min      2.00
_cell_measurement_theta_max      27.45
_cell_measurement_temperature    106
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1080.00
_exptl_absorpt_coefficient_mu    0.935
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.804
_exptl_absorpt_correction_T_max  0.911

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

_diffrn_ambient_temperature      106
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            20212
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_av_R_equivalents  0.0163
_diffrn_reflns_theta_max         27.449
_diffrn_reflns_theta_min         2.111
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             9348
_reflns_number_gt                7930
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0320
_refine_ls_wR_factor_ref         0.0718
_refine_ls_wR_factor_gt          0.0686
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         9348
_refine_ls_number_parameters     505
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0271P)²+1.5611P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.66
_refine_diff_density_min         -0.63
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_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
S9 S 0.84625(5) -0.17267(4) -0.24071(2) 0.01923(10) Uani 1 1 d . . . . .
S10 S 1.10056(6) -0.01290(4) -0.27219(2) 0.01910(10) Uani 1 1 d . . . . .
S11 S 0.75742(5) -0.05707(4) -0.10768(2) 0.01449(9) Uani 1 1 d . . . . .
S12 S 0.98771(5) 0.06080(4) -0.13168(2) 0.01462(9) Uani 1 1 d . . . . .
S13 S 0.61164(5) 0.08378(4) 0.03014(2) 0.01395(9) Uani 1 1 d . . . . .
S14 S 0.85190(5) 0.19297(4) 0.00861(2) 0.01354(9) Uani 1 1 d . . . . .
S15 S 0.44657(5) 0.21562(4) 0.15108(2) 0.01589(9) Uani 1 1 d . . . . .
S16 S 0.74292(5) 0.33578(4) 0.12749(2) 0.01823(10) Uani 1 1 d . . . . .
S17 S 0.32643(6) 0.09611(4) -0.19976(2) 0.02053(10) Uani 1 1 d . . . . .
S18 S 0.61542(5) 0.22036(4) -0.22397(2) 0.01690(10) Uani 1 1 d . . . . .
S19 S 0.22290(5) 0.22856(4) -0.07575(2) 0.01347(9) Uani 1 1 d . . . . .
S20 S 0.46201(5) 0.33893(4) -0.09660(2) 0.01385(9) Uani 1 1 d . . . . .
S21 S 0.07727(5) 0.36846(4) 0.06022(2) 0.01327(9) Uani 1 1 d . . . . .
S22 S 0.31148(5) 0.48313(4) 0.03859(2) 0.01310(9) Uani 1 1 d . . . . .
S23 S -0.08505(5) 0.49649(4) 0.18493(2) 0.01347(9) Uani 1 1 d . . . . .
S24 S 0.19506(6) 0.62830(4) 0.15567(2) 0.01907(10) Uani 1 1 d . . . . .
S33 S 0.63497(6) 0.46274(5) 0.36905(3) 0.02814(12) Uani 1 1 d . . . . .
O1 O 0.2821(2) 0.07679(14) 0.57003(9) 0.0426(4) Uani 1 1 d . . . . .
O2 O 0.26358(18) 0.39484(15) 0.34833(7) 0.0353(4) Uani 1 1 d . . . . .
O3 O 0.67960(18) 0.46728(17) 0.43744(9) 0.0432(4) Uani 1 1 d . . . . .
O4 O 0.65713(18) 0.34505(15) 0.35348(8) 0.0377(4) Uani 1 1 d . . . . .
O5 O 0.6974(2) 0.52699(17) 0.31373(10) 0.0549(6) Uani 1 1 d . . . . .
N1 N 0.2341(2) 0.16904(15) 0.52939(9) 0.0271(4) Uani 1 1 d . . . . .
N2 N 0.35097(18) 0.48203(15) 0.42356(9) 0.0238(4) Uani 1 1 d . . . . .
H2 H 0.347674 0.495334 0.467294 0.029 Uiso 1 1 calc R U . . .
C11 C 1.0317(2) -0.21195(17) -0.29014(9) 0.0181(4) Uani 1 1 d . . . . .
H11A H 1.113397 -0.251661 -0.258335 0.022 Uiso 1 1 calc R U . . .
H11B H 1.035681 -0.268020 -0.323865 0.022 Uiso 1 1 calc R U . . .
C12 C 1.0643(2) -0.10731(17) -0.32885(9) 0.0203(4) Uani 1 1 d . . . . .
H12A H 0.975144 -0.061076 -0.355357 0.024 Uiso 1 1 calc R U . . .
H12B H 1.155172 -0.135480 -0.362493 0.024 Uiso 1 1 calc R U . . .
C13 C 0.8730(2) -0.07777(15) -0.18652(9) 0.0143(3) Uani 1 1 d . . . . .
C14 C 0.9763(2) -0.02080(15) -0.19826(9) 0.0136(3) Uani 1 1 d . . . . .
C15 C 0.8281(2) 0.04429(15) -0.08079(9) 0.0130(3) Uani 1 1 d . . . . .
C16 C 0.76900(19) 0.10175(15) -0.02201(9) 0.0123(3) Uani 1 1 d . . . . .
C17 C 0.5996(2) 0.18884(15) 0.08691(9) 0.0129(3) Uani 1 1 d . . . . .
C18 C 0.7118(2) 0.23764(15) 0.07766(9) 0.0129(3) Uani 1 1 d . . . . .
C19 C 0.5275(2) 0.26536(17) 0.21694(9) 0.0177(4) Uani 1 1 d . . . . .
H19A H 0.449799 0.287199 0.256902 0.021 Uiso 1 1 calc R U . . .
H19B H 0.617790 0.200370 0.233429 0.021 Uiso 1 1 calc R U . . .
C20 C 0.5770(2) 0.36961(16) 0.19030(9) 0.0170(4) Uani 1 1 d . . . . .
H20A H 0.600822 0.402173 0.230159 0.020 Uiso 1 1 calc R U . . .
H20B H 0.489486 0.430861 0.168911 0.020 Uiso 1 1 calc R U . . .
C23 C 0.3586(2) 0.19012(15) -0.14695(9) 0.0135(3) Uani 1 1 d . . . . .
C24 C 0.4694(2) 0.23999(15) -0.15656(9) 0.0126(3) Uani 1 1 d . . . . .
C25 C 0.30117(19) 0.32347(15) -0.04677(9) 0.0127(3) Uani 1 1 d . . . . .
C26 C 0.23757(19) 0.38446(15) 0.01060(9) 0.0120(3) Uani 1 1 d . . . . .
C27 C 0.0616(2) 0.47298(15) 0.11763(9) 0.0125(3) Uani 1 1 d . . . . .
C28 C 0.1716(2) 0.52451(15) 0.10797(9) 0.0126(3) Uani 1 1 d . . . . .
C29 C 0.0192(2) 0.5245(2) 0.24973(10) 0.0238(4) Uani 1 1 d . . . . .
H29A H -0.044554 0.532537 0.294482 0.029 Uiso 1 1 calc R U . . .
H29B H 0.114739 0.456653 0.255852 0.029 Uiso 1 1 calc R U . . .
C30 C 0.0614(2) 0.6339(2) 0.23118(10) 0.0269(5) Uani 1 1 d . . . . .
H30A H 0.106465 0.649048 0.271246 0.032 Uiso 1 1 calc R U . . .
H30B H -0.034338 0.700829 0.223467 0.032 Uiso 1 1 calc R U . . .
C41 C -0.0194(4) 0.1591(3) 0.51205(15) 0.0517(8) Uani 1 1 d . . . . .
H41A H -0.129132 0.205255 0.510729 0.062 Uiso 1 1 calc R U . . .
H41B H 0.020844 0.126617 0.467177 0.062 Uiso 1 1 calc R U . . .
H41C H -0.006187 0.095262 0.548509 0.062 Uiso 1 1 calc R U . . .
C42 C 0.0089(3) 0.28735(19) 0.59722(11) 0.0320(5) Uani 1 1 d . . . . .
H42A H -0.101223 0.332992 0.596976 0.038 Uiso 1 1 calc R U . . .
H42B H 0.024312 0.223346 0.633683 0.038 Uiso 1 1 calc R U . . .
H42C H 0.065462 0.338018 0.606068 0.038 Uiso 1 1 calc R U . . .
C43 C 0.3983(3) 0.1523(2) 0.42006(12) 0.0465(7) Uani 1 1 d . . . . .
H43A H 0.467899 0.185584 0.390516 0.056 Uiso 1 1 calc R U . . .
H43B H 0.453809 0.070022 0.433628 0.056 Uiso 1 1 calc R U . . .
H43C H 0.310724 0.157915 0.394465 0.056 Uiso 1 1 calc R U . . .
C44 C 0.4738(3) 0.2162(2) 0.52433(13) 0.0443(7) Uani 1 1 d . . . . .
H44A H 0.542030 0.249991 0.494170 0.053 Uiso 1 1 calc R U . . .
H44B H 0.434185 0.261211 0.565157 0.053 Uiso 1 1 calc R U . . .
H44C H 0.531545 0.134854 0.539071 0.053 Uiso 1 1 calc R U . . .
C45 C 0.0681(2) 0.23715(18) 0.52718(10) 0.0242(4) Uani 1 1 d . . . . .
C46 C 0.3396(2) 0.21989(19) 0.48483(11) 0.0283(5) Uani 1 1 d . . . . .
C47 C 0.0718(2) 0.33045(18) 0.46828(10) 0.0249(4) Uani 1 1 d . . . . .
H47A H 0.065102 0.303652 0.422991 0.030 Uiso 1 1 calc R U . . .
H47B H -0.014308 0.404533 0.475775 0.030 Uiso 1 1 calc R U . . .
C48 C 0.2265(2) 0.34602(17) 0.47136(10) 0.0211(4) Uani 1 1 d . . . . .
H48 H 0.219581 0.390168 0.512561 0.025 Uiso 1 1 calc R U . . .
C49 C 0.2811(2) 0.40978(18) 0.40778(10) 0.0235(4) Uani 1 1 d . . . . .
C50 C 0.4310(2) 0.5387(2) 0.37214(12) 0.0333(5) Uani 1 1 d . . . . .
H50A H 0.408500 0.620297 0.383297 0.040 Uiso 1 1 calc R U . . .
H50B H 0.394088 0.540742 0.326167 0.040 Uiso 1 1 calc R U . . .
C211 C 0.4631(4) 0.0827(4) -0.27195(18) 0.0167(7) Uani 0.5 1 d . . P A 1
H21A H 0.556380 0.014649 -0.262311 0.020 Uiso 0.5 1 calc R U P A 1
H21B H 0.419870 0.067456 -0.312578 0.020 Uiso 0.5 1 calc R U P A 1
C221 C 0.5092(6) 0.1915(4) -0.2897(3) 0.0175(10) Uani 0.5 1 d . . P A 1
H22A H 0.414784 0.260136 -0.296363 0.021 Uiso 0.5 1 calc R U P A 1
H22B H 0.573717 0.182656 -0.334303 0.021 Uiso 0.5 1 calc R U P A 1
C212 C 0.3962(5) 0.1597(4) -0.28315(19) 0.0202(8) Uani 0.5 1 d . . P A 2
H21C H 0.378006 0.121926 -0.322124 0.024 Uiso 0.5 1 calc R U P A 2
H21D H 0.336205 0.244240 -0.288870 0.024 Uiso 0.5 1 calc R U P A 2
C222 C 0.5657(6) 0.1436(5) -0.2860(3) 0.0214(11) Uani 0.5 1 d . . P A 2
H22C H 0.598754 0.170123 -0.333075 0.026 Uiso 0.5 1 calc R U P A 2
H22D H 0.624305 0.059095 -0.278345 0.026 Uiso 0.5 1 calc R U P A 2


#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_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
S9 C13 1.7481(18) . ?
S9 C11 1.8077(18) . ?
S10 C14 1.7545(17) . ?
S10 C12 1.8174(19) . ?
S11 C15 1.7407(18) . ?
S11 C13 1.7584(17) . ?
S12 C15 1.7451(17) . ?
S12 C14 1.7553(18) . ?
S13 C16 1.7454(17) . ?
S13 C17 1.7531(18) . ?
S14 C16 1.7443(17) . ?
S14 C18 1.7510(17) . ?
S15 C17 1.7454(17) . ?
S15 C19 1.8147(19) . ?
S16 C18 1.7410(18) . ?
S16 C20 1.8102(18) . ?
S17 C23 1.7438(18) . ?
S17 C211 1.764(3) . ?
S17 C212 1.869(4) . ?
S18 C24 1.7470(17) . ?
S18 C222 1.799(5) . ?
S18 C221 1.836(5) . ?
S19 C25 1.7379(17) . ?
S19 C23 1.7496(17) . ?
S20 C25 1.7405(17) . ?
S20 C24 1.7523(17) . ?
S21 C26 1.7368(17) . ?
S21 C27 1.7481(17) . ?
S22 C26 1.7413(17) . ?
S22 C28 1.7490(17) . ?
S23 C27 1.7479(17) . ?
S23 C29 1.8044(19) . ?
S24 C28 1.7386(18) . ?
S24 C30 1.8033(19) . ?
S33 O4 1.4433(17) . ?
S33 O5 1.4493(17) . ?
S33 O3 1.4524(17) . ?
S33 C50 1.793(2) . ?
O1 N1 1.278(2) . ?
O2 C49 1.230(2) . ?
N1 C45 1.478(3) . ?
N1 C46 1.486(3) . ?
N2 C49 1.342(3) . ?
N2 C50 1.438(3) . ?
N2 H2 0.8800 . ?
C11 C12 1.517(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.355(2) . ?
C15 C16 1.368(2) . ?
C17 C18 1.356(2) . ?
C19 C20 1.521(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C23 C24 1.354(2) . ?
C25 C26 1.371(2) . ?
C27 C28 1.361(2) . ?
C29 C30 1.516(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C41 C45 1.521(3) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C45 1.523(3) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C46 1.527(3) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C46 1.523(3) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C47 1.532(3) . ?
C46 C48 1.549(3) . ?
C47 C48 1.522(3) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.521(3) . ?
C48 H48 1.0000 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C211 C221 1.527(6) . ?
C211 H21A 0.9900 . ?
C211 H21B 0.9900 . ?
C221 H22A 0.9900 . ?
C221 H22B 0.9900 . ?
C212 C222 1.511(6) . ?
C212 H21C 0.9900 . ?
C212 H21D 0.9900 . ?
C222 H22C 0.9900 . ?
C222 H22D 0.9900 . ?

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
C13 S9 C11 98.95(9) . . ?
C14 S10 C12 102.63(8) . . ?
C15 S11 C13 95.38(8) . . ?
C15 S12 C14 95.19(8) . . ?
C16 S13 C17 95.22(8) . . ?
C16 S14 C18 95.35(8) . . ?
C17 S15 C19 100.00(8) . . ?
C18 S16 C20 103.08(8) . . ?
C23 S17 C211 106.28(14) . . ?
C23 S17 C212 96.00(14) . . ?
C24 S18 C222 105.35(18) . . ?
C24 S18 C221 96.83(17) . . ?
C25 S19 C23 95.02(8) . . ?
C25 S20 C24 95.30(8) . . ?
C26 S21 C27 95.68(8) . . ?
C26 S22 C28 95.07(8) . . ?
C27 S23 C29 97.44(9) . . ?
C28 S24 C30 104.01(9) . . ?
O4 S33 O5 113.07(11) . . ?
O4 S33 O3 112.41(11) . . ?
O5 S33 O3 114.73(12) . . ?
O4 S33 C50 105.80(11) . . ?
O5 S33 C50 104.01(10) . . ?
O3 S33 C50 105.72(11) . . ?
O1 N1 C45 121.66(17) . . ?
O1 N1 C46 122.97(18) . . ?
C45 N1 C46 115.24(15) . . ?
C49 N2 C50 122.90(19) . . ?
C49 N2 H2 118.6 . . ?
C50 N2 H2 118.6 . . ?
C12 C11 S9 112.93(13) . . ?
C12 C11 H11A 109.0 . . ?
S9 C11 H11A 109.0 . . ?
C12 C11 H11B 109.0 . . ?
S9 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C11 C12 S10 113.24(13) . . ?
C11 C12 H12A 108.9 . . ?
S10 C12 H12A 108.9 . . ?
C11 C12 H12B 108.9 . . ?
S10 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
C14 C13 S9 126.68(14) . . ?
C14 C13 S11 116.66(13) . . ?
S9 C13 S11 116.64(10) . . ?
C13 C14 S10 129.48(14) . . ?
C13 C14 S12 116.85(13) . . ?
S10 C14 S12 113.66(10) . . ?
C16 C15 S11 122.72(13) . . ?
C16 C15 S12 122.30(13) . . ?
S11 C15 S12 114.87(10) . . ?
C15 C16 S14 122.22(13) . . ?
C15 C16 S13 122.67(13) . . ?
S14 C16 S13 115.04(10) . . ?
C18 C17 S15 127.17(14) . . ?
C18 C17 S13 116.92(13) . . ?
S15 C17 S13 115.88(9) . . ?
C17 C18 S16 129.08(14) . . ?
C17 C18 S14 116.97(13) . . ?
S16 C18 S14 113.89(9) . . ?
C20 C19 S15 112.46(12) . . ?
C20 C19 H19A 109.1 . . ?
S15 C19 H19A 109.1 . . ?
C20 C19 H19B 109.1 . . ?
S15 C19 H19B 109.1 . . ?
H19A C19 H19B 107.8 . . ?
C19 C20 S16 114.15(13) . . ?
C19 C20 H20A 108.7 . . ?
S16 C20 H20A 108.7 . . ?
C19 C20 H20B 108.7 . . ?
S16 C20 H20B 108.7 . . ?
H20A C20 H20B 107.6 . . ?
C24 C23 S17 127.93(14) . . ?
C24 C23 S19 117.46(13) . . ?
S17 C23 S19 114.51(10) . . ?
C23 C24 S18 127.11(14) . . ?
C23 C24 S20 116.55(13) . . ?
S18 C24 S20 116.30(10) . . ?
C26 C25 S19 122.02(13) . . ?
C26 C25 S20 122.30(13) . . ?
S19 C25 S20 115.66(10) . . ?
C25 C26 S21 122.10(13) . . ?
C25 C26 S22 122.43(13) . . ?
S21 C26 S22 115.48(10) . . ?
C28 C27 S23 125.54(14) . . ?
C28 C27 S21 116.31(13) . . ?
S23 C27 S21 118.04(10) . . ?
C27 C28 S24 128.99(13) . . ?
C27 C28 S22 117.39(13) . . ?
S24 C28 S22 113.62(9) . . ?
C30 C29 S23 112.98(14) . . ?
C30 C29 H29A 109.0 . . ?
S23 C29 H29A 109.0 . . ?
C30 C29 H29B 109.0 . . ?
S23 C29 H29B 109.0 . . ?
H29A C29 H29B 107.8 . . ?
C29 C30 S24 115.12(14) . . ?
C29 C30 H30A 108.5 . . ?
S24 C30 H30A 108.5 . . ?
C29 C30 H30B 108.5 . . ?
S24 C30 H30B 108.5 . . ?
H30A C30 H30B 107.5 . . ?
C45 C41 H41A 109.5 . . ?
C45 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C45 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C45 C42 H42A 109.5 . . ?
C45 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C45 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C46 C43 H43A 109.5 . . ?
C46 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C46 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C46 C44 H44A 109.5 . . ?
C46 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C46 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N1 C45 C41 110.25(19) . . ?
N1 C45 C42 108.01(17) . . ?
C41 C45 C42 110.3(2) . . ?
N1 C45 C47 101.17(16) . . ?
C41 C45 C47 113.29(18) . . ?
C42 C45 C47 113.28(17) . . ?
N1 C46 C44 110.63(17) . . ?
N1 C46 C43 109.2(2) . . ?
C44 C46 C43 110.6(2) . . ?
N1 C46 C48 99.18(15) . . ?
C44 C46 C48 112.2(2) . . ?
C43 C46 C48 114.43(17) . . ?
C48 C47 C45 103.97(16) . . ?
C48 C47 H47A 111.0 . . ?
C45 C47 H47A 111.0 . . ?
C48 C47 H47B 111.0 . . ?
C45 C47 H47B 111.0 . . ?
H47A C47 H47B 109.0 . . ?
C49 C48 C47 115.66(16) . . ?
C49 C48 C46 112.04(16) . . ?
C47 C48 C46 104.10(17) . . ?
C49 C48 H48 108.3 . . ?
C47 C48 H48 108.3 . . ?
C46 C48 H48 108.3 . . ?
O2 C49 N2 124.12(19) . . ?
O2 C49 C48 122.8(2) . . ?
N2 C49 C48 113.06(17) . . ?
N2 C50 S33 110.78(14) . . ?
N2 C50 H50A 109.5 . . ?
S33 C50 H50A 109.5 . . ?
N2 C50 H50B 109.5 . . ?
S33 C50 H50B 109.5 . . ?
H50A C50 H50B 108.1 . . ?
C221 C211 S17 113.0(3) . . ?
C221 C211 H21A 109.0 . . ?
S17 C211 H21A 109.0 . . ?
C221 C211 H21B 109.0 . . ?
S17 C211 H21B 109.0 . . ?
H21A C211 H21B 107.8 . . ?
C211 C221 S18 114.3(3) . . ?
C211 C221 H22A 108.7 . . ?
S18 C221 H22A 108.7 . . ?
C211 C221 H22B 108.7 . . ?
S18 C221 H22B 108.7 . . ?
H22A C221 H22B 107.6 . . ?
C222 C212 S17 112.2(3) . . ?
C222 C212 H21C 109.2 . . ?
S17 C212 H21C 109.2 . . ?
C222 C212 H21D 109.2 . . ?
S17 C212 H21D 109.2 . . ?
H21C C212 H21D 107.9 . . ?
C212 C222 S18 114.8(3) . . ?
C212 C222 H22C 108.6 . . ?
S18 C222 H22C 108.6 . . ?
C212 C222 H22D 108.6 . . ?
S18 C222 H22D 108.6 . . ?
H22C C222 H22D 107.5 . . ?

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
C13 S9 C11 C12 -59.45(15) . . . . ?
S9 C11 C12 S10 70.92(16) . . . . ?
C14 S10 C12 C11 -35.23(16) . . . . ?
C11 S9 C13 C14 21.39(19) . . . . ?
C11 S9 C13 S11 -156.85(11) . . . . ?
C15 S11 C13 C14 3.80(16) . . . . ?
C15 S11 C13 S9 -177.79(11) . . . . ?
S9 C13 C14 S10 6.3(3) . . . . ?
S11 C13 C14 S10 -175.50(11) . . . . ?
S9 C13 C14 S12 -175.38(11) . . . . ?
S11 C13 C14 S12 2.9(2) . . . . ?
C12 S10 C14 C13 -2.9(2) . . . . ?
C12 S10 C14 S12 178.74(10) . . . . ?
C15 S12 C14 C13 -7.90(16) . . . . ?
C15 S12 C14 S10 170.71(10) . . . . ?
C13 S11 C15 C16 174.52(16) . . . . ?
C13 S11 C15 S12 -9.14(11) . . . . ?
C14 S12 C15 C16 -173.33(16) . . . . ?
C14 S12 C15 S11 10.32(11) . . . . ?
S11 C15 C16 S14 174.03(10) . . . . ?
S12 C15 C16 S14 -2.0(2) . . . . ?
S11 C15 C16 S13 -2.7(2) . . . . ?
S12 C15 C16 S13 -178.77(10) . . . . ?
C18 S14 C16 C15 176.57(16) . . . . ?
C18 S14 C16 S13 -6.47(11) . . . . ?
C17 S13 C16 C15 -175.86(16) . . . . ?
C17 S13 C16 S14 7.20(11) . . . . ?
C19 S15 C17 C18 -24.33(19) . . . . ?
C19 S15 C17 S13 153.55(10) . . . . ?
C16 S13 C17 C18 -5.40(16) . . . . ?
C16 S13 C17 S15 176.49(11) . . . . ?
S15 C17 C18 S16 2.8(3) . . . . ?
S13 C17 C18 S16 -175.10(11) . . . . ?
S15 C17 C18 S14 179.65(10) . . . . ?
S13 C17 C18 S14 1.8(2) . . . . ?
C20 S16 C18 C17 -5.7(2) . . . . ?
C20 S16 C18 S14 177.29(10) . . . . ?
C16 S14 C18 C17 2.83(16) . . . . ?
C16 S14 C18 S16 -179.81(10) . . . . ?
C17 S15 C19 C20 56.63(14) . . . . ?
S15 C19 C20 S16 -69.29(16) . . . . ?
C18 S16 C20 C19 39.06(15) . . . . ?
C211 S17 C23 C24 -2.6(2) . . . . ?
C212 S17 C23 C24 -31.5(2) . . . . ?
C211 S17 C23 S19 173.82(16) . . . . ?
C212 S17 C23 S19 144.95(16) . . . . ?
C25 S19 C23 C24 -0.03(16) . . . . ?
C25 S19 C23 S17 -176.89(10) . . . . ?
S17 C23 C24 S18 -1.9(3) . . . . ?
S19 C23 C24 S18 -178.32(10) . . . . ?
S17 C23 C24 S20 175.67(11) . . . . ?
S19 C23 C24 S20 -0.7(2) . . . . ?
C222 S18 C24 C23 10.7(3) . . . . ?
C221 S18 C24 C23 29.5(2) . . . . ?
C222 S18 C24 S20 -166.9(2) . . . . ?
C221 S18 C24 S20 -148.14(18) . . . . ?
C25 S20 C24 C23 1.05(16) . . . . ?
C25 S20 C24 S18 178.92(10) . . . . ?
C23 S19 C25 C26 179.09(16) . . . . ?
C23 S19 C25 S20 0.76(12) . . . . ?
C24 S20 C25 C26 -179.38(16) . . . . ?
C24 S20 C25 S19 -1.06(11) . . . . ?
S19 C25 C26 S21 1.9(2) . . . . ?
S20 C25 C26 S21 -179.88(10) . . . . ?
S19 C25 C26 S22 -178.00(10) . . . . ?
S20 C25 C26 S22 0.2(2) . . . . ?
C27 S21 C26 C25 -177.53(16) . . . . ?
C27 S21 C26 S22 2.38(11) . . . . ?
C28 S22 C26 C25 178.19(16) . . . . ?
C28 S22 C26 S21 -1.72(11) . . . . ?
C29 S23 C27 C28 -31.25(18) . . . . ?
C29 S23 C27 S21 144.75(12) . . . . ?
C26 S21 C27 C28 -2.34(15) . . . . ?
C26 S21 C27 S23 -178.71(11) . . . . ?
S23 C27 C28 S24 -2.3(3) . . . . ?
S21 C27 C28 S24 -178.35(11) . . . . ?
S23 C27 C28 S22 177.62(10) . . . . ?
S21 C27 C28 S22 1.6(2) . . . . ?
C30 S24 C28 C27 10.2(2) . . . . ?
C30 S24 C28 S22 -169.70(11) . . . . ?
C26 S22 C28 C27 0.10(16) . . . . ?
C26 S22 C28 S24 -179.98(10) . . . . ?
C27 S23 C29 C30 64.25(16) . . . . ?
S23 C29 C30 S24 -65.10(19) . . . . ?
C28 S24 C30 C29 24.17(18) . . . . ?
O1 N1 C45 C41 -55.9(3) . . . . ?
C46 N1 C45 C41 128.0(2) . . . . ?
O1 N1 C45 C42 64.7(2) . . . . ?
C46 N1 C45 C42 -111.4(2) . . . . ?
O1 N1 C45 C47 -176.06(19) . . . . ?
C46 N1 C45 C47 7.8(2) . . . . ?
O1 N1 C46 C44 -41.4(3) . . . . ?
C45 N1 C46 C44 134.6(2) . . . . ?
O1 N1 C46 C43 80.5(2) . . . . ?
C45 N1 C46 C43 -103.4(2) . . . . ?
O1 N1 C46 C48 -159.49(19) . . . . ?
C45 N1 C46 C48 16.6(2) . . . . ?
N1 C45 C47 C48 -29.6(2) . . . . ?
C41 C45 C47 C48 -147.6(2) . . . . ?
C42 C45 C47 C48 85.7(2) . . . . ?
C45 C47 C48 C49 164.73(17) . . . . ?
C45 C47 C48 C46 41.37(19) . . . . ?
N1 C46 C48 C49 -160.13(17) . . . . ?
C44 C46 C48 C49 83.0(2) . . . . ?
C43 C46 C48 C49 -44.0(3) . . . . ?
N1 C46 C48 C47 -34.44(19) . . . . ?
C44 C46 C48 C47 -151.29(18) . . . . ?
C43 C46 C48 C47 81.6(2) . . . . ?
C50 N2 C49 O2 -8.3(3) . . . . ?
C50 N2 C49 C48 170.92(17) . . . . ?
C47 C48 C49 O2 -39.3(3) . . . . ?
C46 C48 C49 O2 79.8(2) . . . . ?
C47 C48 C49 N2 141.43(18) . . . . ?
C46 C48 C49 N2 -99.5(2) . . . . ?
C49 N2 C50 S33 -99.8(2) . . . . ?
O4 S33 C50 N2 58.45(19) . . . . ?
O5 S33 C50 N2 177.82(18) . . . . ?
O3 S33 C50 N2 -61.0(2) . . . . ?
C23 S17 C211 C221 -29.5(3) . . . . ?
S17 C211 C221 S18 66.5(4) . . . . ?
C24 S18 C221 C211 -62.0(3) . . . . ?
C23 S17 C212 C222 64.3(3) . . . . ?
S17 C212 C222 S18 -65.1(4) . . . . ?
C24 S18 C222 C212 24.4(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N2 H2 O3 . . 2_666 2.805(3) 0.880 1.928 174.7 no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        beta''-(BEDT-TTF)2Rac-1
_chemical_name_common            beta''-(BEDT-TTF)2Rac-PROXYL-CONHCH2SO3
_exptl_crystal_preparation       'Magnetic properties,electric conductor'
####################################################################### 
# 
# 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_xcalibur_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2022039'
loop_
_audit_author_name
_audit_author_address
'Hiroki Akutsu'
;Osaka University
Japan
;
_audit_update_record             
;
2020-09-07 deposited with the CCDC.	2020-09-28 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C30 H34 N2 O5 S17'
_chemical_formula_moiety         'C10 H18 N2 O5 S, 2(C10 H8 S8) '
_chemical_formula_weight         1047.63
_chemical_melting_point          ?
_chemical_absolute_configuration rmad

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
_space_group_IT_number           1
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
#------------------------------------------------------------------------------
_cell_length_a                   9.1764(3)
_cell_length_b                   12.2807(3)
_cell_length_c                   19.4508(5)
_cell_angle_alpha                84.035(2)
_cell_angle_beta                 83.606(2)
_cell_angle_gamma                70.196(2)
_cell_volume                     2044.35(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    15529
_cell_measurement_theta_min      1.75
_cell_measurement_theta_max      31.23
_cell_measurement_temperature    106
#------------------------------------------------------------------------------
_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_size_max          1.000
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1080.00
_exptl_absorpt_coefficient_mu    0.940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.75a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.774
_exptl_absorpt_correction_T_max  0.981

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

_diffrn_ambient_temperature      106
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_reflns_number            48937
_diffrn_reflns_av_unetI/netI     0.0548
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         2.112
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             17612
_reflns_number_gt                14669
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.895
_reflns_Friedel_fraction_max     0.888
_reflns_Friedel_fraction_full    0.934

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0486
_refine_ls_wR_factor_ref         0.1405
_refine_ls_wR_factor_gt          0.1300
_refine_ls_number_restraints     3
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         17612
_refine_ls_number_parameters     973
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0847P)²+0.1587P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         1.13
_refine_diff_density_min         -0.63
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 6007 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.11(6)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_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 1.2329(2) -0.34124(14) -0.12735(9) 0.0229(4) Uani 1 1 d . . . . .
S2 S 1.52834(19) -0.21845(13) -0.14992(8) 0.0203(3) Uani 1 1 d . . . . .
S3 S 1.11607(18) -0.19433(13) -0.01031(8) 0.0174(3) Uani 1 1 d . . . . .
S4 S 1.35770(19) -0.08386(13) -0.03075(8) 0.0176(3) Uani 1 1 d . . . . .
S5 S 0.97990(18) -0.06258(12) 0.13100(8) 0.0192(3) Uani 1 1 d . . . . .
S6 S 1.21066(18) 0.05692(12) 0.10575(8) 0.0186(3) Uani 1 1 d . . . . .
S7 S 0.8657(2) 0.01515(16) 0.27095(9) 0.0250(4) Uani 1 1 d . . . . .
S8 S 1.1223(2) 0.17515(14) 0.23779(9) 0.0233(3) Uani 1 1 d . . . . .
S9 S 0.8120(2) -0.16997(15) -0.24493(9) 0.0268(4) Uani 1 1 d . . . . .
S10 S 1.0684(2) -0.01246(16) -0.27636(9) 0.0247(3) Uani 1 1 d . . . . .
S11 S 0.72405(18) -0.05569(12) -0.11090(8) 0.0190(3) Uani 1 1 d . . . . .
S12 S 0.96135(18) 0.05856(12) -0.13454(8) 0.0189(3) Uani 1 1 d . . . . .
S13 S 0.58013(19) 0.08454(13) 0.02590(8) 0.0174(3) Uani 1 1 d . . . . .
S14 S 0.82625(18) 0.19017(13) 0.00644(8) 0.0177(3) Uani 1 1 d . . . . .
S15 S 0.41431(19) 0.21603(13) 0.14709(8) 0.0204(4) Uani 1 1 d . . . . .
S16 S 0.7163(2) 0.33227(14) 0.12547(9) 0.0240(4) Uani 1 1 d . . . . .
S17 S 0.3020(2) 0.09313(14) -0.20203(9) 0.0238(4) Uani 1 1 d . . . . .
S18 S 0.58577(19) 0.22399(14) -0.22699(8) 0.0218(4) Uani 1 1 d . . . . .
S19 S 0.19300(18) 0.22768(13) -0.07763(8) 0.0174(3) Uani 1 1 d . . . . .
S20 S 0.43196(18) 0.34042(12) -0.09975(8) 0.0177(3) Uani 1 1 d . . . . .
S21 S 0.04652(18) 0.36899(13) 0.05760(8) 0.0169(3) Uani 1 1 d . . . . .
S22 S 0.28228(18) 0.48325(13) 0.03635(8) 0.0174(3) Uani 1 1 d . . . . .
S23 S -0.11701(18) 0.49302(13) 0.18257(8) 0.0179(3) Uani 1 1 d . . . . .
S24 S 0.1714(2) 0.62334(13) 0.15602(9) 0.0242(4) Uani 1 1 d . . . . .
S25 S -0.2183(2) 0.36668(13) -0.15487(9) 0.0222(4) Uani 1 1 d . . . . .
S26 S 0.05683(18) 0.50218(13) -0.18647(8) 0.0179(3) Uani 1 1 d . . . . .
S27 S -0.34117(18) 0.51578(13) -0.03957(8) 0.0165(3) Uani 1 1 d . . . . .
S28 S -0.10552(19) 0.63278(13) -0.06148(8) 0.0167(3) Uani 1 1 d . . . . .
S29 S -0.49346(18) 0.65961(13) 0.09527(8) 0.0177(3) Uani 1 1 d . . . . .
S30 S -0.25450(18) 0.77300(13) 0.07471(8) 0.0175(3) Uani 1 1 d . . . . .
S31 S -0.64808(19) 0.78163(13) 0.22345(8) 0.0215(4) Uani 1 1 d . . . . .
S32 S -0.3646(2) 0.91123(14) 0.19561(9) 0.0236(4) Uani 1 1 d . . . . .
S33 S 0.5851(2) 0.45985(15) 0.36437(9) 0.0289(3) Uani 1 1 d . . . . .
S34 S 0.3177(2) 0.51178(16) 0.61776(10) 0.0341(4) Uani 1 1 d . . . . .
O1 O 0.2310(6) 0.0675(4) 0.5706(2) 0.0390(12) Uani 1 1 d . . . . .
O2 O 0.2180(5) 0.3664(4) 0.3427(2) 0.0307(10) Uani 1 1 d . . . . .
O3 O 0.6162(7) 0.4885(6) 0.4309(3) 0.0607(17) Uani 1 1 d . . . . .
O4 O 0.6219(6) 0.3363(4) 0.3594(3) 0.0453(13) Uani 1 1 d . . . . .
O5 O 0.6486(6) 0.5158(4) 0.3048(2) 0.0347(10) Uani 1 1 d . . . . .
O6 O 0.6672(7) 0.9174(5) 0.4473(4) 0.070(2) Uani 1 1 d . . . . .
O7 O 0.6548(7) 0.5785(4) 0.6693(3) 0.0502(14) Uani 1 1 d . . . . .
O8 O 0.2873(6) 0.6163(5) 0.6523(3) 0.0504(15) Uani 1 1 d . . . . .
O9 O 0.2614(7) 0.4251(6) 0.6568(4) 0.086(3) Uani 1 1 d . . . . .
O10 O 0.2713(6) 0.5366(5) 0.5482(3) 0.0487(14) Uani 1 1 d . . . . .
N1 N 0.1840(6) 0.1582(4) 0.5289(3) 0.0262(11) Uani 1 1 d . . . . .
N2 N 0.2981(6) 0.4673(4) 0.4139(3) 0.0244(11) Uani 1 1 d . . . . .
H2 H 0.291825 0.486705 0.456701 0.029 Uiso 1 1 calc R U . . .
N3 N 0.7125(7) 0.8189(4) 0.4820(3) 0.0371(14) Uani 1 1 d . . . . .
N4 N 0.6045(6) 0.5159(5) 0.5727(3) 0.0259(11) Uani 1 1 d . . . . .
H4 H 0.617186 0.516811 0.527157 0.031 Uiso 1 1 calc R U . . .
C1 C 1.3934(8) -0.3668(5) -0.1940(3) 0.0213(13) Uani 1 1 d . . . . .
H1A H 1.483995 -0.429724 -0.176276 0.026 Uiso 1 1 calc R U . . .
H1B H 1.363786 -0.393913 -0.234825 0.026 Uiso 1 1 calc R U . . .
C2 C 1.4409(8) -0.2620(5) -0.2168(3) 0.0226(14) Uani 1 1 d . . . . .
H2A H 1.348309 -0.196649 -0.230334 0.027 Uiso 1 1 calc R U . . .
H2B H 1.515977 -0.279173 -0.258137 0.027 Uiso 1 1 calc R U . . .
C3 C 1.2608(7) -0.2413(5) -0.0780(3) 0.0177(13) Uani 1 1 d . . . . .
C4 C 1.3730(7) -0.1910(5) -0.0864(3) 0.0147(12) Uani 1 1 d . . . . .
C5 C 1.1991(7) -0.1023(5) 0.0209(3) 0.0166(12) Uani 1 1 d . . . . .
C6 C 1.1383(7) -0.0447(5) 0.0799(3) 0.0167(12) Uani 1 1 d . . . . .
C7 C 0.9906(7) 0.0212(5) 0.1971(3) 0.0191(13) Uani 1 1 d . . . . .
C8 C 1.0949(7) 0.0796(5) 0.1844(3) 0.0174(13) Uani 1 1 d . . . . .
C9 C 0.9051(8) 0.1106(6) 0.3265(3) 0.0245(14) Uani 1 1 d . . . . .
H9A H 0.814493 0.138823 0.360601 0.029 Uiso 1 1 calc R U . . .
H9B H 0.995610 0.065342 0.352695 0.029 Uiso 1 1 calc R U . . .
C10 C 0.9378(8) 0.2134(5) 0.2876(3) 0.0240(14) Uani 1 1 d . . . . .
H10A H 0.934897 0.269613 0.321175 0.029 Uiso 1 1 calc R U . . .
H10B H 0.854710 0.252163 0.256136 0.029 Uiso 1 1 calc R U . . .
C11 C 1.0042(7) -0.2155(5) -0.2904(3) 0.0228(13) Uani 1 1 d . . . . .
H11A H 1.082116 -0.252635 -0.256279 0.027 Uiso 1 1 calc R U . . .
H11B H 1.009970 -0.274131 -0.322746 0.027 Uiso 1 1 calc R U . . .
C12 C 1.0446(9) -0.1156(6) -0.3308(3) 0.0285(15) Uani 1 1 d . . . . .
H12A H 0.961435 -0.074240 -0.361747 0.034 Uiso 1 1 calc R U . . .
H12B H 1.142222 -0.147410 -0.360292 0.034 Uiso 1 1 calc R U . . .
C13 C 0.8399(8) -0.0766(5) -0.1902(3) 0.0205(13) Uani 1 1 d . . . . .
C14 C 0.9461(7) -0.0218(5) -0.2015(3) 0.0187(13) Uani 1 1 d . . . . .
C15 C 0.7991(7) 0.0434(5) -0.0840(3) 0.0176(12) Uani 1 1 d . . . . .
C16 C 0.7393(7) 0.1008(5) -0.0249(3) 0.0146(11) Uani 1 1 d . . . . .
C17 C 0.5688(7) 0.1880(5) 0.0839(3) 0.0172(12) Uani 1 1 d . . . . .
C18 C 0.6845(7) 0.2346(5) 0.0752(3) 0.0171(12) Uani 1 1 d . . . . .
C19 C 0.4969(8) 0.2636(5) 0.2130(3) 0.0232(14) Uani 1 1 d . . . . .
H19A H 0.418859 0.284804 0.253118 0.028 Uiso 1 1 calc R U . . .
H19B H 0.587278 0.198646 0.229109 0.028 Uiso 1 1 calc R U . . .
C20 C 0.5488(7) 0.3671(5) 0.1876(3) 0.0206(13) Uani 1 1 d . . . . .
H20A H 0.573229 0.398898 0.227870 0.025 Uiso 1 1 calc R U . . .
H20B H 0.461707 0.428307 0.166057 0.025 Uiso 1 1 calc R U . . .
C21 C 0.3657(7) 0.1541(6) -0.2841(3) 0.0286(13) Uani 1 1 d . . . . .
H21A H 0.349038 0.113277 -0.322265 0.034 Uiso 1 1 calc R U . . .
H21B H 0.301343 0.236855 -0.290563 0.034 Uiso 1 1 calc R U . . .
C22 C 0.5341(8) 0.1450(6) -0.2886(3) 0.0317(15) Uani 1 1 d . . . . .
H22A H 0.562890 0.173192 -0.336000 0.038 Uiso 1 1 calc R U . . .
H22B H 0.597302 0.062023 -0.282099 0.038 Uiso 1 1 calc R U . . .
C23 C 0.3291(7) 0.1891(5) -0.1489(3) 0.0181(13) Uani 1 1 d . . . . .
C24 C 0.4398(7) 0.2404(5) -0.1593(3) 0.0171(12) Uani 1 1 d . . . . .
C25 C 0.2708(7) 0.3227(5) -0.0486(3) 0.0156(12) Uani 1 1 d . . . . .
C26 C 0.2084(7) 0.3836(5) 0.0083(3) 0.0149(12) Uani 1 1 d . . . . .
C27 C 0.0331(7) 0.4706(5) 0.1162(3) 0.0166(12) Uani 1 1 d . . . . .
C28 C 0.1443(8) 0.5221(5) 0.1068(3) 0.0191(13) Uani 1 1 d . . . . .
C29 C -0.0258(9) 0.5372(6) 0.2473(3) 0.0256(14) Uani 1 1 d . . . . .
H29A H -0.097430 0.552485 0.289867 0.031 Uiso 1 1 calc R U . . .
H29B H 0.069377 0.472808 0.259177 0.031 Uiso 1 1 calc R U . . .
C30 C 0.0166(8) 0.6443(6) 0.2234(3) 0.0233(14) Uani 1 1 d . . . . .
H30A H 0.046600 0.672501 0.263659 0.028 Uiso 1 1 calc R U . . .
H30B H -0.076686 0.705582 0.206586 0.028 Uiso 1 1 calc R U . . .
C31 C -0.0977(9) 0.3709(6) -0.2352(4) 0.0299(16) Uani 1 1 d . . . . .
H31A H -0.000888 0.303447 -0.233222 0.036 Uiso 1 1 calc R U . . .
H31B H -0.153259 0.362220 -0.273992 0.036 Uiso 1 1 calc R U . . .
C32 C -0.0548(8) 0.4791(6) -0.2511(3) 0.0247(14) Uani 1 1 d . . . . .
H32A H -0.151017 0.546817 -0.254682 0.030 Uiso 1 1 calc R U . . .
H32B H 0.006226 0.474401 -0.296615 0.030 Uiso 1 1 calc R U . . .
C33 C -0.1986(7) 0.4738(5) -0.1082(3) 0.0157(12) Uani 1 1 d . . . . .
C34 C -0.0881(7) 0.5258(5) -0.1182(3) 0.0165(13) Uani 1 1 d . . . . .
C35 C -0.2660(7) 0.6141(5) -0.0116(3) 0.0158(12) Uani 1 1 d . . . . .
C36 C -0.3325(7) 0.6758(5) 0.0462(3) 0.0164(12) Uani 1 1 d . . . . .
C37 C -0.5039(7) 0.7606(5) 0.1548(3) 0.0157(12) Uani 1 1 d . . . . .
C38 C -0.3935(7) 0.8134(5) 0.1454(3) 0.0173(13) Uani 1 1 d . . . . .
C39 C -0.5372(9) 0.8047(6) 0.2888(3) 0.0290(14) Uani 1 1 d . . . . .
H39A H -0.599407 0.810342 0.334102 0.035 Uiso 1 1 calc R U . . .
H39B H -0.441617 0.736692 0.293055 0.035 Uiso 1 1 calc R U . . .
C40 C -0.4925(8) 0.9128(6) 0.2728(3) 0.0286(13) Uani 1 1 d . . . . .
H40A H -0.441627 0.923593 0.312681 0.034 Uiso 1 1 calc R U . . .
H40B H -0.588397 0.980461 0.268065 0.034 Uiso 1 1 calc R U . . .
C41 C -0.0759(9) 0.1493(6) 0.5179(4) 0.0423(17) Uani 1 1 d . . . . .
H41A H -0.185956 0.196202 0.516962 0.051 Uiso 1 1 calc R U . . .
H41B H -0.039282 0.111971 0.474147 0.051 Uiso 1 1 calc R U . . .
H41C H -0.062901 0.089729 0.556530 0.051 Uiso 1 1 calc R U . . .
C42 C -0.0365(8) 0.2834(6) 0.5972(3) 0.0320(15) Uani 1 1 d . . . . .
H42A H -0.146936 0.329830 0.597447 0.038 Uiso 1 1 calc R U . . .
H42B H -0.021230 0.222611 0.635163 0.038 Uiso 1 1 calc R U . . .
H42C H 0.023983 0.333435 0.603153 0.038 Uiso 1 1 calc R U . . .
C43 C 0.3467(9) 0.1331(6) 0.4191(3) 0.0363(16) Uani 1 1 d . . . . .
H43A H 0.417546 0.163540 0.387908 0.044 Uiso 1 1 calc R U . . .
H43B H 0.401268 0.052148 0.434344 0.044 Uiso 1 1 calc R U . . .
H43C H 0.257142 0.137117 0.394583 0.044 Uiso 1 1 calc R U . . .
C44 C 0.4274(8) 0.2029(6) 0.5209(4) 0.0365(16) Uani 1 1 d . . . . .
H44A H 0.497992 0.233854 0.489866 0.044 Uiso 1 1 calc R U . . .
H44B H 0.388421 0.250731 0.560685 0.044 Uiso 1 1 calc R U . . .
H44C H 0.483393 0.122949 0.537364 0.044 Uiso 1 1 calc R U . . .
C45 C 0.0182(7) 0.2269(5) 0.5273(3) 0.0234(12) Uani 1 1 d . . . . .
C46 C 0.2912(7) 0.2050(5) 0.4819(3) 0.0261(13) Uani 1 1 d . . . . .
C47 C 0.0236(7) 0.3140(5) 0.4658(3) 0.0262(13) Uani 1 1 d . . . . .
H47A H -0.062812 0.388102 0.471160 0.031 Uiso 1 1 calc R U . . .
H47B H 0.017558 0.282714 0.421710 0.031 Uiso 1 1 calc R U . . .
C48 C 0.1813(7) 0.3309(5) 0.4678(3) 0.0246(12) Uani 1 1 d . . . . .
H48 H 0.176978 0.377518 0.507684 0.029 Uiso 1 1 calc R U . . .
C49 C 0.2313(7) 0.3889(5) 0.4015(3) 0.0238(12) Uani 1 1 d . . . . .
C50 C 0.3785(7) 0.5203(5) 0.3603(3) 0.0290(13) Uani 1 1 d . . . . .
H50A H 0.344606 0.604834 0.365305 0.035 Uiso 1 1 calc R U . . .
H50B H 0.351426 0.508438 0.314390 0.035 Uiso 1 1 calc R U . . .
C51 C 0.9885(12) 0.7767(10) 0.4952(5) 0.071(3) Uani 1 1 d . . . . .
H51A H 1.091849 0.720064 0.485237 0.086 Uiso 1 1 calc R U . . .
H51B H 0.984681 0.852478 0.472322 0.086 Uiso 1 1 calc R U . . .
H51C H 0.967540 0.783029 0.545387 0.086 Uiso 1 1 calc R U . . .
C52 C 0.9052(13) 0.7202(7) 0.3939(4) 0.065(3) Uani 1 1 d . . . . .
H52A H 1.010802 0.665509 0.386105 0.078 Uiso 1 1 calc R U . . .
H52B H 0.830962 0.688785 0.377825 0.078 Uiso 1 1 calc R U . . .
H52C H 0.897798 0.794528 0.368064 0.078 Uiso 1 1 calc R U . . .
C53 C 0.5621(11) 0.8670(8) 0.5946(5) 0.061(3) Uani 1 1 d . . . . .
H53A H 0.496329 0.841283 0.631295 0.074 Uiso 1 1 calc R U . . .
H53B H 0.654012 0.870873 0.614061 0.074 Uiso 1 1 calc R U . . .
H53C H 0.503274 0.943960 0.574570 0.074 Uiso 1 1 calc R U . . .
C54 C 0.4734(10) 0.7716(7) 0.5067(6) 0.068(3) Uani 1 1 d . . . . .
H54A H 0.407209 0.746112 0.543340 0.081 Uiso 1 1 calc R U . . .
H54B H 0.414177 0.847778 0.485857 0.081 Uiso 1 1 calc R U . . .
H54C H 0.508336 0.715428 0.471083 0.081 Uiso 1 1 calc R U . . .
C55 C 0.8690(9) 0.7379(6) 0.4687(4) 0.0403(17) Uani 1 1 d . . . . .
C56 C 0.6133(9) 0.7803(6) 0.5376(5) 0.055(2) Uani 1 1 d . . . . .
C57 C 0.8440(10) 0.6263(7) 0.5084(4) 0.052(2) Uani 1 1 d . . . . .
H57A H 0.802906 0.585997 0.477785 0.063 Uiso 1 1 calc R U . . .
H57B H 0.943461 0.571904 0.524273 0.063 Uiso 1 1 calc R U . . .
C58 C 0.7330(9) 0.6661(6) 0.5674(5) 0.049(2) Uani 1 1 d . . . . .
H58 H 0.789320 0.689103 0.601484 0.059 Uiso 1 1 calc R U . . .
C59 C 0.6599(8) 0.5831(5) 0.6062(4) 0.0333(15) Uani 1 1 d . . . . .
C60 C 0.5255(7) 0.4432(5) 0.6109(4) 0.0328(14) Uani 1 1 d . . . . .
H60A H 0.562198 0.423137 0.658027 0.039 Uiso 1 1 calc R U . . .
H60B H 0.552075 0.370103 0.587651 0.039 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT Version 2018/2 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_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 C3 1.734(6) . ?
S1 C1 1.815(6) . ?
S2 C4 1.744(6) . ?
S2 C2 1.813(7) . ?
S3 C5 1.748(6) . ?
S3 C3 1.755(6) . ?
S4 C5 1.740(6) . ?
S4 C4 1.750(6) . ?
S5 C6 1.732(6) . ?
S5 C7 1.758(6) . ?
S6 C6 1.737(6) . ?
S6 C8 1.752(6) . ?
S7 C7 1.746(6) . ?
S7 C9 1.819(6) . ?
S8 C8 1.741(6) . ?
S8 C10 1.794(7) . ?
S9 C13 1.740(6) . ?
S9 C11 1.814(6) . ?
S10 C14 1.755(6) . ?
S10 C12 1.813(6) . ?
S11 C15 1.735(6) . ?
S11 C13 1.762(6) . ?
S12 C15 1.744(6) . ?
S12 C14 1.758(6) . ?
S13 C16 1.728(6) . ?
S13 C17 1.755(6) . ?
S14 C16 1.748(6) . ?
S14 C18 1.749(6) . ?
S15 C17 1.734(6) . ?
S15 C19 1.798(6) . ?
S16 C18 1.740(6) . ?
S16 C20 1.804(6) . ?
S17 C23 1.739(6) . ?
S17 C21 1.815(6) . ?
S18 C24 1.746(6) . ?
S18 C22 1.812(7) . ?
S19 C25 1.726(6) . ?
S19 C23 1.749(6) . ?
S20 C25 1.752(6) . ?
S20 C24 1.753(6) . ?
S21 C26 1.728(6) . ?
S21 C27 1.740(6) . ?
S22 C26 1.744(6) . ?
S22 C28 1.745(7) . ?
S23 C27 1.750(6) . ?
S23 C29 1.806(6) . ?
S24 C28 1.742(6) . ?
S24 C30 1.791(6) . ?
S25 C33 1.741(6) . ?
S25 C31 1.818(7) . ?
S26 C34 1.744(6) . ?
S26 C32 1.806(7) . ?
S27 C35 1.736(6) . ?
S27 C33 1.749(6) . ?
S28 C35 1.740(6) . ?
S28 C34 1.757(6) . ?
S29 C36 1.725(6) . ?
S29 C37 1.756(6) . ?
S30 C36 1.747(6) . ?
S30 C38 1.757(6) . ?
S31 C37 1.745(6) . ?
S31 C39 1.814(7) . ?
S32 C38 1.728(6) . ?
S32 C40 1.798(6) . ?
S33 O4 1.450(5) . ?
S33 O5 1.452(5) . ?
S33 O3 1.458(5) . ?
S33 C50 1.794(6) . ?
S34 O10 1.436(5) . ?
S34 O8 1.439(5) . ?
S34 O9 1.447(6) . ?
S34 C60 1.801(6) . ?
O1 N1 1.284(6) . ?
O2 C49 1.233(7) . ?
O6 N3 1.282(7) . ?
O7 C59 1.220(9) . ?
N1 C45 1.471(8) . ?
N1 C46 1.486(8) . ?
N2 C49 1.357(8) . ?
N2 C50 1.438(8) . ?
N2 H2 0.8800 . ?
N3 C55 1.457(8) . ?
N3 C56 1.479(10) . ?
N4 C59 1.354(9) . ?
N4 C60 1.434(8) . ?
N4 H4 0.8800 . ?
C1 C2 1.504(9) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.357(8) . ?
C5 C6 1.373(8) . ?
C7 C8 1.367(9) . ?
C9 C10 1.505(9) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.517(9) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.348(9) . ?
C15 C16 1.372(8) . ?
C17 C18 1.354(8) . ?
C19 C20 1.522(9) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.504(9) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.353(9) . ?
C25 C26 1.361(7) . ?
C27 C28 1.359(9) . ?
C29 C30 1.509(9) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.503(9) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.358(9) . ?
C35 C36 1.386(7) . ?
C37 C38 1.363(9) . ?
C39 C40 1.510(9) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C45 1.522(8) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C45 1.544(8) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C46 1.521(9) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C46 1.525(9) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C47 1.528(8) . ?
C46 C48 1.550(7) . ?
C47 C48 1.535(9) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.510(8) . ?
C48 H48 1.0000 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C55 1.492(13) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C55 1.478(11) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C56 1.540(13) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C56 1.515(13) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C57 1.576(10) . ?
C56 C58 1.563(9) . ?
C57 C58 1.453(11) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.499(10) . ?
C58 H58 1.0000 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?

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
C3 S1 C1 103.7(3) . . ?
C4 S2 C2 99.0(3) . . ?
C5 S3 C3 95.5(3) . . ?
C5 S4 C4 95.2(3) . . ?
C6 S5 C7 95.2(3) . . ?
C6 S6 C8 95.5(3) . . ?
C7 S7 C9 102.3(3) . . ?
C8 S8 C10 99.2(3) . . ?
C13 S9 C11 98.7(3) . . ?
C14 S10 C12 103.5(3) . . ?
C15 S11 C13 95.1(3) . . ?
C15 S12 C14 94.8(3) . . ?
C16 S13 C17 95.8(3) . . ?
C16 S14 C18 94.8(3) . . ?
C17 S15 C19 99.8(3) . . ?
C18 S16 C20 103.4(3) . . ?
C23 S17 C21 97.6(3) . . ?
C24 S18 C22 104.3(3) . . ?
C25 S19 C23 95.6(3) . . ?
C25 S20 C24 95.3(3) . . ?
C26 S21 C27 96.4(3) . . ?
C26 S22 C28 95.4(3) . . ?
C27 S23 C29 98.8(3) . . ?
C28 S24 C30 103.4(3) . . ?
C33 S25 C31 104.3(3) . . ?
C34 S26 C32 97.4(3) . . ?
C35 S27 C33 94.8(3) . . ?
C35 S28 C34 95.1(3) . . ?
C36 S29 C37 95.4(3) . . ?
C36 S30 C38 95.1(3) . . ?
C37 S31 C39 97.7(3) . . ?
C38 S32 C40 105.1(3) . . ?
O4 S33 O5 113.2(3) . . ?
O4 S33 O3 113.2(4) . . ?
O5 S33 O3 113.9(3) . . ?
O4 S33 C50 105.1(3) . . ?
O5 S33 C50 104.5(3) . . ?
O3 S33 C50 105.9(3) . . ?
O10 S34 O8 111.7(3) . . ?
O10 S34 O9 113.2(5) . . ?
O8 S34 O9 114.7(4) . . ?
O10 S34 C60 106.6(3) . . ?
O8 S34 C60 106.2(3) . . ?
O9 S34 C60 103.6(3) . . ?
O1 N1 C45 121.6(5) . . ?
O1 N1 C46 123.2(5) . . ?
C45 N1 C46 115.2(4) . . ?
C49 N2 C50 123.0(5) . . ?
C49 N2 H2 118.5 . . ?
C50 N2 H2 118.5 . . ?
O6 N3 C55 120.8(6) . . ?
O6 N3 C56 123.3(6) . . ?
C55 N3 C56 115.9(5) . . ?
C59 N4 C60 120.5(6) . . ?
C59 N4 H4 119.8 . . ?
C60 N4 H4 119.8 . . ?
C2 C1 S1 114.1(4) . . ?
C2 C1 H1A 108.7 . . ?
S1 C1 H1A 108.7 . . ?
C2 C1 H1B 108.7 . . ?
S1 C1 H1B 108.7 . . ?
H1A C1 H1B 107.6 . . ?
C1 C2 S2 113.0(5) . . ?
C1 C2 H2A 109.0 . . ?
S2 C2 H2A 109.0 . . ?
C1 C2 H2B 109.0 . . ?
S2 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
C4 C3 S1 129.4(5) . . ?
C4 C3 S3 116.3(4) . . ?
S1 C3 S3 114.3(4) . . ?
C3 C4 S2 126.3(4) . . ?
C3 C4 S4 117.5(5) . . ?
S2 C4 S4 116.2(3) . . ?
C6 C5 S4 122.8(5) . . ?
C6 C5 S3 122.2(5) . . ?
S4 C5 S3 114.9(3) . . ?
C5 C6 S5 122.8(4) . . ?
C5 C6 S6 121.7(5) . . ?
S5 C6 S6 115.4(3) . . ?
C8 C7 S7 129.4(5) . . ?
C8 C7 S5 116.6(5) . . ?
S7 C7 S5 114.1(4) . . ?
C7 C8 S8 126.6(5) . . ?
C7 C8 S6 116.4(5) . . ?
S8 C8 S6 117.0(4) . . ?
C10 C9 S7 113.7(4) . . ?
C10 C9 H9A 108.8 . . ?
S7 C9 H9A 108.8 . . ?
C10 C9 H9B 108.8 . . ?
S7 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
C9 C10 S8 113.1(5) . . ?
C9 C10 H10A 109.0 . . ?
S8 C10 H10A 109.0 . . ?
C9 C10 H10B 109.0 . . ?
S8 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
C12 C11 S9 112.8(4) . . ?
C12 C11 H11A 109.0 . . ?
S9 C11 H11A 109.0 . . ?
C12 C11 H11B 109.0 . . ?
S9 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C11 C12 S10 113.8(4) . . ?
C11 C12 H12A 108.8 . . ?
S10 C12 H12A 108.8 . . ?
C11 C12 H12B 108.8 . . ?
S10 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
C14 C13 S9 126.0(5) . . ?
C14 C13 S11 116.7(5) . . ?
S9 C13 S11 117.3(4) . . ?
C13 C14 S10 129.2(5) . . ?
C13 C14 S12 117.0(5) . . ?
S10 C14 S12 113.7(4) . . ?
C16 C15 S11 121.9(5) . . ?
C16 C15 S12 122.7(4) . . ?
S11 C15 S12 115.3(3) . . ?
C15 C16 S13 122.9(4) . . ?
C15 C16 S14 121.8(5) . . ?
S13 C16 S14 115.3(3) . . ?
C18 C17 S15 127.5(5) . . ?
C18 C17 S13 116.0(5) . . ?
S15 C17 S13 116.5(4) . . ?
C17 C18 S16 128.4(5) . . ?
C17 C18 S14 117.7(5) . . ?
S16 C18 S14 113.9(4) . . ?
C20 C19 S15 112.7(4) . . ?
C20 C19 H19A 109.1 . . ?
S15 C19 H19A 109.1 . . ?
C20 C19 H19B 109.1 . . ?
S15 C19 H19B 109.1 . . ?
H19A C19 H19B 107.8 . . ?
C19 C20 S16 113.5(4) . . ?
C19 C20 H20A 108.9 . . ?
S16 C20 H20A 108.9 . . ?
C19 C20 H20B 108.9 . . ?
S16 C20 H20B 108.9 . . ?
H20A C20 H20B 107.7 . . ?
C22 C21 S17 112.9(5) . . ?
C22 C21 H21A 109.0 . . ?
S17 C21 H21A 109.0 . . ?
C22 C21 H21B 109.0 . . ?
S17 C21 H21B 109.0 . . ?
H21A C21 H21B 107.8 . . ?
C21 C22 S18 115.8(5) . . ?
C21 C22 H22A 108.3 . . ?
S18 C22 H22A 108.3 . . ?
C21 C22 H22B 108.3 . . ?
S18 C22 H22B 108.3 . . ?
H22A C22 H22B 107.4 . . ?
C24 C23 S17 126.5(5) . . ?
C24 C23 S19 117.4(5) . . ?
S17 C23 S19 116.1(4) . . ?
C23 C24 S18 128.0(5) . . ?
C23 C24 S20 116.5(5) . . ?
S18 C24 S20 115.4(4) . . ?
C26 C25 S19 122.8(4) . . ?
C26 C25 S20 121.8(4) . . ?
S19 C25 S20 115.3(3) . . ?
C25 C26 S21 122.0(4) . . ?
C25 C26 S22 123.2(4) . . ?
S21 C26 S22 114.8(3) . . ?
C28 C27 S21 116.2(5) . . ?
C28 C27 S23 126.4(5) . . ?
S21 C27 S23 117.3(4) . . ?
C27 C28 S24 129.0(5) . . ?
C27 C28 S22 117.2(5) . . ?
S24 C28 S22 113.7(4) . . ?
C30 C29 S23 112.7(5) . . ?
C30 C29 H29A 109.0 . . ?
S23 C29 H29A 109.0 . . ?
C30 C29 H29B 109.0 . . ?
S23 C29 H29B 109.0 . . ?
H29A C29 H29B 107.8 . . ?
C29 C30 S24 114.6(5) . . ?
C29 C30 H30A 108.6 . . ?
S24 C30 H30A 108.6 . . ?
C29 C30 H30B 108.6 . . ?
S24 C30 H30B 108.6 . . ?
H30A C30 H30B 107.6 . . ?
C32 C31 S25 115.3(5) . . ?
C32 C31 H31A 108.4 . . ?
S25 C31 H31A 108.4 . . ?
C32 C31 H31B 108.4 . . ?
S25 C31 H31B 108.4 . . ?
H31A C31 H31B 107.5 . . ?
C31 C32 S26 113.3(5) . . ?
C31 C32 H32A 108.9 . . ?
S26 C32 H32A 108.9 . . ?
C31 C32 H32B 108.9 . . ?
S26 C32 H32B 108.9 . . ?
H32A C32 H32B 107.7 . . ?
C34 C33 S25 128.5(5) . . ?
C34 C33 S27 117.7(4) . . ?
S25 C33 S27 113.8(4) . . ?
C33 C34 S26 124.7(5) . . ?
C33 C34 S28 116.2(5) . . ?
S26 C34 S28 118.9(4) . . ?
C36 C35 S27 121.7(4) . . ?
C36 C35 S28 122.2(4) . . ?
S27 C35 S28 116.1(3) . . ?
C35 C36 S29 122.6(4) . . ?
C35 C36 S30 121.4(4) . . ?
S29 C36 S30 116.0(3) . . ?
C38 C37 S31 124.8(5) . . ?
C38 C37 S29 117.0(5) . . ?
S31 C37 S29 118.2(3) . . ?
C37 C38 S32 129.2(5) . . ?
C37 C38 S30 116.5(5) . . ?
S32 C38 S30 114.3(4) . . ?
C40 C39 S31 113.3(5) . . ?
C40 C39 H39A 108.9 . . ?
S31 C39 H39A 108.9 . . ?
C40 C39 H39B 108.9 . . ?
S31 C39 H39B 108.9 . . ?
H39A C39 H39B 107.7 . . ?
C39 C40 S32 114.7(4) . . ?
C39 C40 H40A 108.6 . . ?
S32 C40 H40A 108.6 . . ?
C39 C40 H40B 108.6 . . ?
S32 C40 H40B 108.6 . . ?
H40A C40 H40B 107.6 . . ?
C45 C41 H41A 109.5 . . ?
C45 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C45 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C45 C42 H42A 109.5 . . ?
C45 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C45 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C46 C43 H43A 109.5 . . ?
C46 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C46 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C46 C44 H44A 109.5 . . ?
C46 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C46 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N1 C45 C41 110.3(5) . . ?
N1 C45 C47 100.8(5) . . ?
C41 C45 C47 114.3(5) . . ?
N1 C45 C42 107.8(5) . . ?
C41 C45 C42 109.5(6) . . ?
C47 C45 C42 113.5(5) . . ?
N1 C46 C43 109.1(5) . . ?
N1 C46 C44 109.6(5) . . ?
C43 C46 C44 111.3(6) . . ?
N1 C46 C48 99.4(5) . . ?
C43 C46 C48 115.8(5) . . ?
C44 C46 C48 110.9(5) . . ?
C45 C47 C48 103.8(5) . . ?
C45 C47 H47A 111.0 . . ?
C48 C47 H47A 111.0 . . ?
C45 C47 H47B 111.0 . . ?
C48 C47 H47B 111.0 . . ?
H47A C47 H47B 109.0 . . ?
C49 C48 C47 113.2(5) . . ?
C49 C48 C46 112.4(5) . . ?
C47 C48 C46 102.4(5) . . ?
C49 C48 H48 109.5 . . ?
C47 C48 H48 109.5 . . ?
C46 C48 H48 109.5 . . ?
O2 C49 N2 123.2(6) . . ?
O2 C49 C48 124.7(6) . . ?
N2 C49 C48 112.0(5) . . ?
N2 C50 S33 111.3(4) . . ?
N2 C50 H50A 109.4 . . ?
S33 C50 H50A 109.4 . . ?
N2 C50 H50B 109.4 . . ?
S33 C50 H50B 109.4 . . ?
H50A C50 H50B 108.0 . . ?
C55 C51 H51A 109.5 . . ?
C55 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C55 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C55 C52 H52A 109.5 . . ?
C55 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C55 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C56 C53 H53A 109.5 . . ?
C56 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C56 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C56 C54 H54A 109.5 . . ?
C56 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C56 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N3 C55 C52 110.9(7) . . ?
N3 C55 C51 112.0(7) . . ?
C52 C55 C51 110.1(8) . . ?
N3 C55 C57 98.3(6) . . ?
C52 C55 C57 109.7(7) . . ?
C51 C55 C57 115.4(7) . . ?
N3 C56 C54 109.1(8) . . ?
N3 C56 C53 109.6(7) . . ?
C54 C56 C53 110.7(7) . . ?
N3 C56 C58 100.8(6) . . ?
C54 C56 C58 118.1(7) . . ?
C53 C56 C58 107.9(7) . . ?
C58 C57 C55 106.3(6) . . ?
C58 C57 H57A 110.5 . . ?
C55 C57 H57A 110.5 . . ?
C58 C57 H57B 110.5 . . ?
C55 C57 H57B 110.5 . . ?
H57A C57 H57B 108.7 . . ?
C57 C58 C59 118.4(7) . . ?
C57 C58 C56 103.6(7) . . ?
C59 C58 C56 113.8(6) . . ?
C57 C58 H58 106.7 . . ?
C59 C58 H58 106.7 . . ?
C56 C58 H58 106.7 . . ?
O7 C59 N4 122.0(6) . . ?
O7 C59 C58 116.4(7) . . ?
N4 C59 C58 121.6(7) . . ?
N4 C60 S34 112.4(4) . . ?
N4 C60 H60A 109.1 . . ?
S34 C60 H60A 109.1 . . ?
N4 C60 H60B 109.1 . . ?
S34 C60 H60B 109.1 . . ?
H60A C60 H60B 107.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 S1 C1 C2 -34.1(6) . . . . ?
S1 C1 C2 S2 68.1(6) . . . . ?
C4 S2 C2 C1 -60.1(5) . . . . ?
C1 S1 C3 C4 1.0(7) . . . . ?
C1 S1 C3 S3 177.4(3) . . . . ?
C5 S3 C3 C4 -3.8(5) . . . . ?
C5 S3 C3 S1 179.3(4) . . . . ?
S1 C3 C4 S2 -2.4(9) . . . . ?
S3 C3 C4 S2 -178.7(4) . . . . ?
S1 C3 C4 S4 174.8(4) . . . . ?
S3 C3 C4 S4 -1.5(7) . . . . ?
C2 S2 C4 C3 27.6(6) . . . . ?
C2 S2 C4 S4 -149.6(4) . . . . ?
C5 S4 C4 C3 6.0(5) . . . . ?
C5 S4 C4 S2 -176.5(4) . . . . ?
C4 S4 C5 C6 174.7(5) . . . . ?
C4 S4 C5 S3 -8.4(4) . . . . ?
C3 S3 C5 C6 -175.3(5) . . . . ?
C3 S3 C5 S4 7.8(4) . . . . ?
S4 C5 C6 S5 179.7(4) . . . . ?
S3 C5 C6 S5 3.0(8) . . . . ?
S4 C5 C6 S6 2.9(8) . . . . ?
S3 C5 C6 S6 -173.8(3) . . . . ?
C7 S5 C6 C5 173.4(5) . . . . ?
C7 S5 C6 S6 -9.5(4) . . . . ?
C8 S6 C6 C5 -174.7(5) . . . . ?
C8 S6 C6 S5 8.2(4) . . . . ?
C9 S7 C7 C8 1.6(7) . . . . ?
C9 S7 C7 S5 -179.4(4) . . . . ?
C6 S5 C7 C8 7.6(5) . . . . ?
C6 S5 C7 S7 -171.5(4) . . . . ?
S7 C7 C8 S8 -5.1(9) . . . . ?
S5 C7 C8 S8 176.0(4) . . . . ?
S7 C7 C8 S6 175.8(4) . . . . ?
S5 C7 C8 S6 -3.2(7) . . . . ?
C10 S8 C8 C7 -21.6(6) . . . . ?
C10 S8 C8 S6 157.5(4) . . . . ?
C6 S6 C8 C7 -3.0(5) . . . . ?
C6 S6 C8 S8 177.8(4) . . . . ?
C7 S7 C9 C10 35.8(6) . . . . ?
S7 C9 C10 S8 -71.1(6) . . . . ?
C8 S8 C10 C9 59.1(5) . . . . ?
C13 S9 C11 C12 -61.9(5) . . . . ?
S9 C11 C12 S10 67.8(6) . . . . ?
C14 S10 C12 C11 -28.7(6) . . . . ?
C11 S9 C13 C14 24.0(6) . . . . ?
C11 S9 C13 S11 -153.3(4) . . . . ?
C15 S11 C13 C14 4.2(5) . . . . ?
C15 S11 C13 S9 -178.2(4) . . . . ?
S9 C13 C14 S10 8.6(9) . . . . ?
S11 C13 C14 S10 -174.0(4) . . . . ?
S9 C13 C14 S12 -174.8(4) . . . . ?
S11 C13 C14 S12 2.5(7) . . . . ?
C12 S10 C14 C13 -9.9(7) . . . . ?
C12 S10 C14 S12 173.5(4) . . . . ?
C15 S12 C14 C13 -7.8(5) . . . . ?
C15 S12 C14 S10 169.3(4) . . . . ?
C13 S11 C15 C16 173.9(5) . . . . ?
C13 S11 C15 S12 -9.5(4) . . . . ?
C14 S12 C15 C16 -172.9(5) . . . . ?
C14 S12 C15 S11 10.5(4) . . . . ?
S11 C15 C16 S13 -2.7(8) . . . . ?
S12 C15 C16 S13 -179.1(3) . . . . ?
S11 C15 C16 S14 173.9(3) . . . . ?
S12 C15 C16 S14 -2.5(8) . . . . ?
C17 S13 C16 C15 -176.1(5) . . . . ?
C17 S13 C16 S14 7.1(4) . . . . ?
C18 S14 C16 C15 176.9(5) . . . . ?
C18 S14 C16 S13 -6.3(4) . . . . ?
C19 S15 C17 C18 -24.4(6) . . . . ?
C19 S15 C17 S13 153.7(4) . . . . ?
C16 S13 C17 C18 -5.4(5) . . . . ?
C16 S13 C17 S15 176.3(4) . . . . ?
S15 C17 C18 S16 2.1(9) . . . . ?
S13 C17 C18 S16 -176.1(4) . . . . ?
S15 C17 C18 S14 -179.9(4) . . . . ?
S13 C17 C18 S14 1.9(6) . . . . ?
C20 S16 C18 C17 -5.0(6) . . . . ?
C20 S16 C18 S14 176.9(3) . . . . ?
C16 S14 C18 C17 2.6(5) . . . . ?
C16 S14 C18 S16 -179.1(3) . . . . ?
C17 S15 C19 C20 57.6(5) . . . . ?
S15 C19 C20 S16 -69.8(6) . . . . ?
C18 S16 C20 C19 38.5(5) . . . . ?
C23 S17 C21 C22 63.8(5) . . . . ?
S17 C21 C22 S18 -63.2(6) . . . . ?
C24 S18 C22 C21 22.9(6) . . . . ?
C21 S17 C23 C24 -32.6(6) . . . . ?
C21 S17 C23 S19 144.0(4) . . . . ?
C25 S19 C23 C24 -0.8(5) . . . . ?
C25 S19 C23 S17 -177.8(4) . . . . ?
S17 C23 C24 S18 -0.8(9) . . . . ?
S19 C23 C24 S18 -177.4(4) . . . . ?
S17 C23 C24 S20 176.2(4) . . . . ?
S19 C23 C24 S20 -0.4(7) . . . . ?
C22 S18 C24 C23 10.4(7) . . . . ?
C22 S18 C24 S20 -166.7(4) . . . . ?
C25 S20 C24 C23 1.4(5) . . . . ?
C25 S20 C24 S18 178.8(4) . . . . ?
C23 S19 C25 C26 179.2(5) . . . . ?
C23 S19 C25 S20 1.7(4) . . . . ?
C24 S20 C25 C26 -179.4(5) . . . . ?
C24 S20 C25 S19 -1.9(4) . . . . ?
S19 C25 C26 S21 1.1(7) . . . . ?
S20 C25 C26 S21 178.4(3) . . . . ?
S19 C25 C26 S22 -177.8(4) . . . . ?
S20 C25 C26 S22 -0.5(7) . . . . ?
C27 S21 C26 C25 -178.5(5) . . . . ?
C27 S21 C26 S22 0.5(4) . . . . ?
C28 S22 C26 C25 179.2(5) . . . . ?
C28 S22 C26 S21 0.2(4) . . . . ?
C26 S21 C27 C28 -1.3(5) . . . . ?
C26 S21 C27 S23 -179.3(4) . . . . ?
C29 S23 C27 C28 -25.9(6) . . . . ?
C29 S23 C27 S21 151.9(4) . . . . ?
S21 C27 C28 S24 -177.9(4) . . . . ?
S23 C27 C28 S24 -0.2(9) . . . . ?
S21 C27 C28 S22 1.7(7) . . . . ?
S23 C27 C28 S22 179.5(4) . . . . ?
C30 S24 C28 C27 0.2(7) . . . . ?
C30 S24 C28 S22 -179.5(4) . . . . ?
C26 S22 C28 C27 -1.2(6) . . . . ?
C26 S22 C28 S24 178.5(4) . . . . ?
C27 S23 C29 C30 59.6(5) . . . . ?
S23 C29 C30 S24 -69.2(6) . . . . ?
C28 S24 C30 C29 34.6(6) . . . . ?
C33 S25 C31 C32 -17.3(6) . . . . ?
S25 C31 C32 S26 61.3(7) . . . . ?
C34 S26 C32 C31 -66.2(5) . . . . ?
C31 S25 C33 C34 -17.1(7) . . . . ?
C31 S25 C33 S27 163.6(4) . . . . ?
C35 S27 C33 C34 -1.0(5) . . . . ?
C35 S27 C33 S25 178.4(3) . . . . ?
S25 C33 C34 S26 4.7(9) . . . . ?
S27 C33 C34 S26 -176.1(4) . . . . ?
S25 C33 C34 S28 179.2(4) . . . . ?
S27 C33 C34 S28 -1.6(7) . . . . ?
C32 S26 C34 C33 33.3(6) . . . . ?
C32 S26 C34 S28 -141.1(4) . . . . ?
C35 S28 C34 C33 3.3(5) . . . . ?
C35 S28 C34 S26 178.1(4) . . . . ?
C33 S27 C35 C36 -178.1(5) . . . . ?
C33 S27 C35 S28 3.3(4) . . . . ?
C34 S28 C35 C36 177.4(5) . . . . ?
C34 S28 C35 S27 -3.9(4) . . . . ?
S27 C35 C36 S29 0.4(7) . . . . ?
S28 C35 C36 S29 179.0(4) . . . . ?
S27 C35 C36 S30 179.0(4) . . . . ?
S28 C35 C36 S30 -2.4(7) . . . . ?
C37 S29 C36 C35 179.9(5) . . . . ?
C37 S29 C36 S30 1.2(4) . . . . ?
C38 S30 C36 C35 -180.0(5) . . . . ?
C38 S30 C36 S29 -1.2(4) . . . . ?
C39 S31 C37 C38 -32.7(6) . . . . ?
C39 S31 C37 S29 144.3(4) . . . . ?
C36 S29 C37 C38 -0.6(5) . . . . ?
C36 S29 C37 S31 -177.9(4) . . . . ?
S31 C37 C38 S32 0.0(9) . . . . ?
S29 C37 C38 S32 -177.0(4) . . . . ?
S31 C37 C38 S30 176.9(3) . . . . ?
S29 C37 C38 S30 -0.1(7) . . . . ?
C40 S32 C38 C37 9.3(7) . . . . ?
C40 S32 C38 S30 -167.7(4) . . . . ?
C36 S30 C38 C37 0.8(5) . . . . ?
C36 S30 C38 S32 178.2(4) . . . . ?
C37 S31 C39 C40 64.5(5) . . . . ?
S31 C39 C40 S32 -63.7(6) . . . . ?
C38 S32 C40 C39 23.5(6) . . . . ?
O1 N1 C45 C41 -53.1(7) . . . . ?
C46 N1 C45 C41 130.0(6) . . . . ?
O1 N1 C45 C47 -174.3(5) . . . . ?
C46 N1 C45 C47 8.8(6) . . . . ?
O1 N1 C45 C42 66.5(7) . . . . ?
C46 N1 C45 C42 -110.4(6) . . . . ?
O1 N1 C46 C43 78.9(7) . . . . ?
C45 N1 C46 C43 -104.3(6) . . . . ?
O1 N1 C46 C44 -43.1(8) . . . . ?
C45 N1 C46 C44 133.7(5) . . . . ?
O1 N1 C46 C48 -159.4(5) . . . . ?
C45 N1 C46 C48 17.4(6) . . . . ?
N1 C45 C47 C48 -31.8(5) . . . . ?
C41 C45 C47 C48 -150.2(6) . . . . ?
C42 C45 C47 C48 83.2(6) . . . . ?
C45 C47 C48 C49 164.9(5) . . . . ?
C45 C47 C48 C46 43.7(5) . . . . ?
N1 C46 C48 C49 -157.8(5) . . . . ?
C43 C46 C48 C49 -41.2(8) . . . . ?
C44 C46 C48 C49 86.9(6) . . . . ?
N1 C46 C48 C47 -36.0(5) . . . . ?
C43 C46 C48 C47 80.6(6) . . . . ?
C44 C46 C48 C47 -151.3(5) . . . . ?
C50 N2 C49 O2 -8.7(9) . . . . ?
C50 N2 C49 C48 169.4(5) . . . . ?
C47 C48 C49 O2 -42.2(8) . . . . ?
C46 C48 C49 O2 73.2(8) . . . . ?
C47 C48 C49 N2 139.7(5) . . . . ?
C46 C48 C49 N2 -104.9(6) . . . . ?
C49 N2 C50 S33 -105.0(6) . . . . ?
O4 S33 C50 N2 56.8(5) . . . . ?
O5 S33 C50 N2 176.2(4) . . . . ?
O3 S33 C50 N2 -63.3(5) . . . . ?
O6 N3 C55 C52 -50.5(10) . . . . ?
C56 N3 C55 C52 130.1(8) . . . . ?
O6 N3 C55 C51 72.9(9) . . . . ?
C56 N3 C55 C51 -106.5(8) . . . . ?
O6 N3 C55 C57 -165.3(7) . . . . ?
C56 N3 C55 C57 15.2(9) . . . . ?
O6 N3 C56 C54 62.6(10) . . . . ?
C55 N3 C56 C54 -118.0(7) . . . . ?
O6 N3 C56 C53 -58.8(10) . . . . ?
C55 N3 C56 C53 120.6(7) . . . . ?
O6 N3 C56 C58 -172.4(8) . . . . ?
C55 N3 C56 C58 7.0(9) . . . . ?
N3 C55 C57 C58 -33.8(8) . . . . ?
C52 C55 C57 C58 -149.5(8) . . . . ?
C51 C55 C57 C58 85.4(9) . . . . ?
C55 C57 C58 C59 166.9(7) . . . . ?
C55 C57 C58 C56 39.7(9) . . . . ?
N3 C56 C58 C57 -28.5(9) . . . . ?
C54 C56 C58 C57 90.2(10) . . . . ?
C53 C56 C58 C57 -143.4(8) . . . . ?
N3 C56 C58 C59 -158.5(7) . . . . ?
C54 C56 C58 C59 -39.8(12) . . . . ?
C53 C56 C58 C59 86.6(9) . . . . ?
C60 N4 C59 O7 5.3(9) . . . . ?
C60 N4 C59 C58 -175.7(6) . . . . ?
C57 C58 C59 O7 134.3(8) . . . . ?
C56 C58 C59 O7 -103.5(8) . . . . ?
C57 C58 C59 N4 -44.8(10) . . . . ?
C56 C58 C59 N4 77.4(9) . . . . ?
C59 N4 C60 S34 94.9(6) . . . . ?
O10 S34 C60 N4 59.9(6) . . . . ?
O8 S34 C60 N4 -59.3(6) . . . . ?
O9 S34 C60 N4 179.5(6) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N2 H2 O10 . . . 2.790(8) 0.880 1.910 177.0 no
N4 H4 O3 . . . 2.799(8) 0.880 1.941 164.6 no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



#==============================================================================
#     End of CIF
#==============================================================================
_exptl_crystal_preparation       
'Magnetic properties,Electrical conducting property'
####################################################################### 
# 
# 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_xcalibur_ET-Spcnm_S-1_29K
_database_code_depnum_ccdc_archive 'CCDC 2022037'
loop_
_audit_author_name
_audit_author_address
'Hiroki Akutsu'
;Osaka University
Japan
;
_audit_update_record             
;
2020-09-07 deposited with the CCDC.	2020-09-28 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C30 H34 N2 O5 S17'
_chemical_formula_moiety         '2(C10 H8 S8), C10 H18 N2 O5 S'
_chemical_formula_weight         1047.63
_chemical_melting_point          ?
_chemical_absolute_configuration rmad

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
_space_group_IT_number           1
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
#------------------------------------------------------------------------------
_cell_length_a                   9.14212(13)
_cell_length_b                   12.22911(18)
_cell_length_c                   19.4069(3)
_cell_angle_alpha                84.1246(13)
_cell_angle_beta                 83.7827(13)
_cell_angle_gamma                70.2319(13)
_cell_volume                     2024.80(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    49547
_cell_measurement_theta_min      1.98
_cell_measurement_theta_max      29.85
_cell_measurement_temperature    29
#------------------------------------------------------------------------------
_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_size_max          1.304
_exptl_crystal_size_mid          0.307
_exptl_crystal_size_min          0.065
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1080.00
_exptl_absorpt_coefficient_mu    0.949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.43a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.356
_exptl_absorpt_correction_T_max  0.940

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

_diffrn_ambient_temperature      29
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'Rigaku XtaLAB PRO'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.811
_diffrn_reflns_number            104445
_diffrn_reflns_av_unetI/netI     0.0542
_diffrn_reflns_av_R_equivalents  0.0831
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         2.001
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             17596
_reflns_number_gt                16217
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.897
_reflns_Friedel_fraction_max     0.895
_reflns_Friedel_fraction_full    0.950

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0413
_refine_ls_wR_factor_ref         0.1088
_refine_ls_wR_factor_gt          0.1061
_refine_ls_number_restraints     3
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         17596
_refine_ls_number_parameters     980
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0626P)²+0.5179P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.96
_refine_diff_density_min         -0.64
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 6979 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(3)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_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 1.23380(13) -0.34315(10) -0.12697(6) 0.0096(2) Uani 1 1 d . . . . .
S2 S 1.53057(13) -0.22044(9) -0.14941(6) 0.0093(2) Uani 1 1 d . . . . .
S3 S 1.11654(13) -0.19508(10) -0.01003(6) 0.0081(2) Uani 1 1 d . . . . .
S4 S 1.35888(13) -0.08394(10) -0.03065(6) 0.0084(2) Uani 1 1 d . . . . .
S5 S 0.98099(13) -0.06267(9) 0.13164(6) 0.0085(2) Uani 1 1 d . . . . .
S6 S 1.21087(13) 0.05878(9) 0.10533(6) 0.0080(2) Uani 1 1 d . . . . .
S7 S 0.86589(14) 0.01770(11) 0.27146(6) 0.0112(2) Uani 1 1 d . . . . .
S8 S 1.12264(13) 0.17902(9) 0.23690(6) 0.0099(2) Uani 1 1 d . . . . .
S9 S 0.81135(14) -0.17153(10) -0.24576(6) 0.0130(2) Uani 1 1 d . . . . .
S10 S 1.07030(14) -0.01474(10) -0.27676(6) 0.0102(2) Uani 1 1 d . . . . .
S11 S 0.72306(13) -0.05572(9) -0.11158(6) 0.0091(2) Uani 1 1 d . . . . .
S12 S 0.96284(13) 0.05685(9) -0.13485(6) 0.0082(2) Uani 1 1 d . . . . .
S13 S 0.57870(13) 0.08525(9) 0.02520(6) 0.0078(2) Uani 1 1 d . . . . .
S14 S 0.82815(13) 0.18893(9) 0.00672(6) 0.0079(2) Uani 1 1 d . . . . .
S15 S 0.41274(13) 0.21783(9) 0.14607(6) 0.0087(2) Uani 1 1 d . . . . .
S16 S 0.71965(14) 0.33149(10) 0.12591(6) 0.0099(2) Uani 1 1 d . . . . .
S17 S 0.30255(14) 0.09102(10) -0.20193(6) 0.0100(2) Uani 1 1 d . . . . .
S18 S 0.58604(13) 0.22393(10) -0.22721(6) 0.0099(2) Uani 1 1 d . . . . .
S19 S 0.19273(13) 0.22754(9) -0.07740(6) 0.0078(2) Uani 1 1 d . . . . .
S20 S 0.43252(13) 0.34057(9) -0.09978(6) 0.0079(2) Uani 1 1 d . . . . .
S21 S 0.04532(13) 0.36998(9) 0.05745(6) 0.0075(2) Uani 1 1 d . . . . .
S22 S 0.28200(13) 0.48502(10) 0.03647(6) 0.0080(2) Uani 1 1 d . . . . .
S23 S -0.11857(13) 0.49404(9) 0.18246(6) 0.0082(2) Uani 1 1 d . . . . .
S24 S 0.17388(13) 0.62322(9) 0.15732(6) 0.0099(2) Uani 1 1 d . . . . .
S25 S -0.21599(13) 0.36369(10) -0.15336(6) 0.0093(2) Uani 1 1 d . . . . .
S26 S 0.05818(13) 0.50004(9) -0.18598(6) 0.0088(2) Uani 1 1 d . . . . .
S27 S -0.34114(13) 0.51548(10) -0.03888(6) 0.0076(2) Uani 1 1 d . . . . .
S28 S -0.10492(13) 0.63323(10) -0.06135(6) 0.0079(2) Uani 1 1 d . . . . .
S29 S -0.49381(13) 0.66035(9) 0.09580(6) 0.0083(2) Uani 1 1 d . . . . .
S30 S -0.25403(13) 0.77490(9) 0.07487(6) 0.0076(2) Uani 1 1 d . . . . .
S31 S -0.64905(13) 0.78500(9) 0.22384(6) 0.0094(2) Uani 1 1 d . . . . .
S32 S -0.36569(13) 0.91599(9) 0.19472(6) 0.0095(2) Uani 1 1 d . . . . .
S33 S 0.57963(13) 0.46060(10) 0.36264(6) 0.0135(2) Uani 1 1 d . . . . .
S34 S 0.31563(13) 0.50749(10) 0.61633(7) 0.0156(2) Uani 1 1 d . . . . .
O1 O 0.2288(4) 0.0633(3) 0.57049(16) 0.0157(7) Uani 1 1 d . . . . .
O2 O 0.2117(4) 0.3617(3) 0.34231(15) 0.0132(6) Uani 1 1 d . . . . .
O3 O 0.6078(4) 0.4949(4) 0.42861(18) 0.0323(9) Uani 1 1 d . . . . .
O4 O 0.6198(4) 0.3367(3) 0.35916(18) 0.0236(8) Uani 1 1 d . . . . .
O5 O 0.6424(4) 0.5175(3) 0.30259(15) 0.0149(7) Uani 1 1 d . . . . .
O6 O 0.6618(4) 0.9186(3) 0.4511(2) 0.0417(11) Uani 1 1 d . . . . .
O7 O 0.6526(4) 0.5721(3) 0.6700(2) 0.0306(9) Uani 1 1 d . . . . .
O8 O 0.2863(4) 0.6100(3) 0.65347(17) 0.0218(7) Uani 1 1 d . . . . .
O9 O 0.2577(4) 0.4179(3) 0.6514(2) 0.0462(12) Uani 1 1 d . . . . .
O10 O 0.2689(4) 0.5359(3) 0.54578(18) 0.0286(9) Uani 1 1 d . . . . .
N1 N 0.1803(4) 0.1544(3) 0.52973(19) 0.0119(8) Uani 1 1 d . . . . .
N2 N 0.2922(4) 0.4662(3) 0.41209(19) 0.0122(8) Uani 1 1 d . . . . .
H2 H 0.285604 0.486554 0.454807 0.015 Uiso 1 1 calc R U . . .
N3 N 0.7077(4) 0.8180(3) 0.4831(2) 0.0179(9) Uani 1 1 d . . . . .
N4 N 0.6037(4) 0.5119(3) 0.57194(19) 0.0140(8) Uani 1 1 d . . . . .
H4 H 0.616956 0.513661 0.526295 0.017 Uiso 1 1 calc R U . . .
C1 C 1.3950(5) -0.3695(4) -0.1934(2) 0.0110(9) Uani 1 1 d . . . . .
H1A H 1.485659 -0.432709 -0.175480 0.013 Uiso 1 1 calc R U . . .
H1B H 1.365210 -0.396980 -0.234354 0.013 Uiso 1 1 calc R U . . .
C2 C 1.4436(5) -0.2641(4) -0.2166(2) 0.0102(9) Uani 1 1 d . . . . .
H2A H 1.351115 -0.198429 -0.230597 0.012 Uiso 1 1 calc R U . . .
H2B H 1.519420 -0.281907 -0.257785 0.012 Uiso 1 1 calc R U . . .
C3 C 1.2617(5) -0.2421(4) -0.0773(2) 0.0080(9) Uani 1 1 d . . . . .
C4 C 1.3748(5) -0.1920(4) -0.0861(2) 0.0083(9) Uani 1 1 d . . . . .
C5 C 1.1995(5) -0.1025(4) 0.0206(2) 0.0084(9) Uani 1 1 d . . . . .
C6 C 1.1393(5) -0.0446(4) 0.0799(2) 0.0085(9) Uani 1 1 d . . . . .
C7 C 0.9910(5) 0.0233(4) 0.1969(2) 0.0094(9) Uani 1 1 d . . . . .
C8 C 1.0945(5) 0.0815(4) 0.1843(2) 0.0084(9) Uani 1 1 d . . . . .
C9 C 0.9068(5) 0.1126(4) 0.3271(2) 0.0101(9) Uani 1 1 d . . . . .
H9A H 0.817371 0.140014 0.361915 0.012 Uiso 1 1 calc R U . . .
H9B H 0.999373 0.067407 0.352360 0.012 Uiso 1 1 calc R U . . .
C10 C 0.9368(5) 0.2177(4) 0.2871(2) 0.0119(9) Uani 1 1 d . . . . .
H10A H 0.933294 0.275037 0.320258 0.014 Uiso 1 1 calc R U . . .
H10B H 0.852939 0.255259 0.255475 0.014 Uiso 1 1 calc R U . . .
C11 C 1.0043(5) -0.2191(4) -0.2896(2) 0.0096(9) Uani 1 1 d . . . . .
H11A H 1.081155 -0.255626 -0.254741 0.012 Uiso 1 1 calc R U . . .
H11B H 1.010512 -0.279116 -0.321453 0.012 Uiso 1 1 calc R U . . .
C12 C 1.0476(6) -0.1205(4) -0.3310(2) 0.0135(10) Uani 1 1 d . . . . .
H12A H 0.965672 -0.079660 -0.363008 0.016 Uiso 1 1 calc R U . . .
H12B H 1.146463 -0.153874 -0.359582 0.016 Uiso 1 1 calc R U . . .
C13 C 0.8393(5) -0.0779(4) -0.1905(2) 0.0099(9) Uani 1 1 d . . . . .
C14 C 0.9474(5) -0.0230(4) -0.2019(2) 0.0095(9) Uani 1 1 d . . . . .
C15 C 0.7989(5) 0.0431(4) -0.0846(2) 0.0074(9) Uani 1 1 d . . . . .
C16 C 0.7397(5) 0.1008(4) -0.0252(2) 0.0081(9) Uani 1 1 d . . . . .
C17 C 0.5692(5) 0.1889(4) 0.0828(2) 0.0070(9) Uani 1 1 d . . . . .
C18 C 0.6862(5) 0.2352(4) 0.0749(2) 0.0084(9) Uani 1 1 d . . . . .
C19 C 0.4955(6) 0.2659(4) 0.2137(2) 0.0121(10) Uani 1 1 d . . . . .
H19A H 0.416375 0.288531 0.253334 0.015 Uiso 1 1 calc R U . . .
H19B H 0.585416 0.200672 0.230475 0.015 Uiso 1 1 calc R U . . .
C20 C 0.5489(5) 0.3692(4) 0.1868(2) 0.0083(9) Uani 1 1 d . . . . .
H20A H 0.571812 0.403170 0.226863 0.010 Uiso 1 1 calc R U . . .
H20B H 0.462511 0.429670 0.163996 0.010 Uiso 1 1 calc R U . . .
C21 C 0.3649(5) 0.1528(4) -0.2845(2) 0.0118(9) Uani 1 1 d . . . . .
H21A H 0.346801 0.112513 -0.322854 0.014 Uiso 1 1 calc R U . . .
H21B H 0.301505 0.236185 -0.290609 0.014 Uiso 1 1 calc R U . . .
C22 C 0.5354(5) 0.1412(4) -0.2883(2) 0.0133(9) Uani 1 1 d . . . . .
H22A H 0.566726 0.166691 -0.336049 0.016 Uiso 1 1 calc R U . . .
H22B H 0.597014 0.057883 -0.280017 0.016 Uiso 1 1 calc R U . . .
C23 C 0.3296(5) 0.1877(4) -0.1483(2) 0.0084(9) Uani 1 1 d . . . . .
C24 C 0.4399(5) 0.2397(4) -0.1592(2) 0.0081(9) Uani 1 1 d . . . . .
C25 C 0.2715(5) 0.3228(4) -0.0487(2) 0.0077(9) Uani 1 1 d . . . . .
C26 C 0.2084(5) 0.3847(4) 0.0089(2) 0.0083(9) Uani 1 1 d . . . . .
C27 C 0.0333(5) 0.4709(4) 0.1165(2) 0.0089(9) Uani 1 1 d . . . . .
C28 C 0.1449(5) 0.5230(4) 0.1072(2) 0.0082(9) Uani 1 1 d . . . . .
C29 C -0.0313(6) 0.5422(4) 0.2475(2) 0.0112(9) Uani 1 1 d . . . . .
H29A H -0.105257 0.559031 0.289390 0.013 Uiso 1 1 calc R U . . .
H29B H 0.063736 0.478432 0.260967 0.013 Uiso 1 1 calc R U . . .
C30 C 0.0117(5) 0.6506(4) 0.2225(2) 0.0101(9) Uani 1 1 d . . . . .
H30A H 0.038009 0.682007 0.262746 0.012 Uiso 1 1 calc R U . . .
H30B H -0.080051 0.710780 0.203129 0.012 Uiso 1 1 calc R U . . .
C31 C -0.0996(6) 0.3698(4) -0.2351(2) 0.0118(10) Uani 1 1 d . . . . .
H31A H -0.002205 0.302102 -0.234398 0.014 Uiso 1 1 calc R U . . .
H31B H -0.157902 0.362096 -0.273377 0.014 Uiso 1 1 calc R U . . .
C32 C -0.0569(5) 0.4796(4) -0.2508(2) 0.0116(9) Uani 1 1 d . . . . .
H32A H -0.153686 0.547574 -0.253449 0.014 Uiso 1 1 calc R U . . .
H32B H 0.002615 0.475919 -0.296771 0.014 Uiso 1 1 calc R U . . .
C33 C -0.1973(5) 0.4719(4) -0.1071(2) 0.0082(9) Uani 1 1 d . . . . .
C34 C -0.0868(5) 0.5248(4) -0.1173(2) 0.0086(9) Uani 1 1 d . . . . .
C35 C -0.2659(5) 0.6154(4) -0.0112(2) 0.0085(9) Uani 1 1 d . . . . .
C36 C -0.3317(5) 0.6770(4) 0.0464(2) 0.0084(9) Uani 1 1 d . . . . .
C37 C -0.5043(5) 0.7629(4) 0.1545(2) 0.0087(9) Uani 1 1 d . . . . .
C38 C -0.3947(5) 0.8149(4) 0.1450(2) 0.0082(9) Uani 1 1 d . . . . .
C39 C -0.5355(5) 0.8060(4) 0.2894(2) 0.0110(9) Uani 1 1 d . . . . .
H39A H -0.596280 0.809960 0.335101 0.013 Uiso 1 1 calc R U . . .
H39B H -0.439016 0.737927 0.292587 0.013 Uiso 1 1 calc R U . . .
C40 C -0.4921(5) 0.9157(4) 0.2741(2) 0.0115(9) Uani 1 1 d . . . . .
H40A H -0.439032 0.925619 0.313736 0.014 Uiso 1 1 calc R U . . .
H40B H -0.588868 0.983510 0.270473 0.014 Uiso 1 1 calc R U . . .
C41 C -0.0850(6) 0.1491(4) 0.5215(2) 0.0187(10) Uani 1 1 d . . . . .
H41A H -0.195114 0.197529 0.521595 0.022 Uiso 1 1 calc R U . . .
H41B H -0.051845 0.111629 0.477527 0.022 Uiso 1 1 calc R U . . .
H41C H -0.071410 0.089228 0.560181 0.022 Uiso 1 1 calc R U . . .
C42 C -0.0353(5) 0.2827(4) 0.5989(2) 0.0147(9) Uani 1 1 d . . . . .
H42A H -0.145843 0.330362 0.600268 0.018 Uiso 1 1 calc R U . . .
H42B H -0.018710 0.222411 0.637377 0.018 Uiso 1 1 calc R U . . .
H42C H 0.027486 0.332275 0.603364 0.018 Uiso 1 1 calc R U . . .
C43 C 0.3401(5) 0.1289(4) 0.4185(2) 0.0147(9) Uani 1 1 d . . . . .
H43A H 0.411026 0.158608 0.386669 0.018 Uiso 1 1 calc R U . . .
H43B H 0.393933 0.047352 0.433487 0.018 Uiso 1 1 calc R U . . .
H43C H 0.248528 0.134179 0.394648 0.018 Uiso 1 1 calc R U . . .
C44 C 0.4275(5) 0.1990(4) 0.5186(2) 0.0152(9) Uani 1 1 d . . . . .
H44A H 0.496344 0.230177 0.486361 0.018 Uiso 1 1 calc R U . . .
H44B H 0.391580 0.246784 0.558623 0.018 Uiso 1 1 calc R U . . .
H44C H 0.484601 0.118635 0.534488 0.018 Uiso 1 1 calc R U . . .
C45 C 0.0135(5) 0.2251(4) 0.5297(2) 0.0117(9) Uani 1 1 d . . . . .
C46 C 0.2884(5) 0.2014(4) 0.4820(2) 0.0118(9) Uani 1 1 d . . . . .
C47 C 0.0157(5) 0.3118(4) 0.4674(2) 0.0137(9) Uani 1 1 d . . . . .
H47A H -0.069633 0.386681 0.473444 0.016 Uiso 1 1 calc R U . . .
H47B H 0.005370 0.280350 0.423846 0.016 Uiso 1 1 calc R U . . .
C48 C 0.1760(5) 0.3276(4) 0.4665(2) 0.0108(8) Uani 1 1 d . . . . .
H48 H 0.173460 0.374780 0.506045 0.013 Uiso 1 1 calc R U . . .
C49 C 0.2266(5) 0.3862(4) 0.4003(2) 0.0112(9) Uani 1 1 d . . . . .
C50 C 0.3722(5) 0.5192(4) 0.3578(2) 0.0118(9) Uani 1 1 d . . . . .
H50A H 0.336716 0.604405 0.362056 0.014 Uiso 1 1 calc R U . . .
H50B H 0.345908 0.505587 0.311970 0.014 Uiso 1 1 calc R U . . .
C51 C 0.9839(8) 0.7765(7) 0.4975(3) 0.0468(17) Uani 1 1 d . . . . .
H51A H 1.087554 0.719726 0.487576 0.056 Uiso 1 1 calc R U . . .
H51B H 0.980167 0.852772 0.474960 0.056 Uiso 1 1 calc R U . . .
H51C H 0.962472 0.782349 0.547790 0.056 Uiso 1 1 calc R U . . .
C52 C 0.8997(8) 0.7224(5) 0.3935(3) 0.0374(15) Uani 1 1 d . . . . .
H52A H 1.005830 0.668183 0.384974 0.045 Uiso 1 1 calc R U . . .
H52B H 0.825251 0.690983 0.377097 0.045 Uiso 1 1 calc R U . . .
H52C H 0.891023 0.797813 0.368429 0.045 Uiso 1 1 calc R U . . .
C53 C 0.5594(7) 0.8658(5) 0.5980(3) 0.0372(15) Uani 1 1 d . . . . .
H53A H 0.495139 0.839480 0.635296 0.045 Uiso 1 1 calc R U . . .
H53B H 0.652436 0.870066 0.616824 0.045 Uiso 1 1 calc R U . . .
H53C H 0.499160 0.942994 0.578360 0.045 Uiso 1 1 calc R U . . .
C54 C 0.4672(6) 0.7712(5) 0.5104(4) 0.0448(17) Uani 1 1 d . . . . .
H54A H 0.400324 0.746605 0.547242 0.054 Uiso 1 1 calc R U . . .
H54B H 0.408421 0.847381 0.488979 0.054 Uiso 1 1 calc R U . . .
H54C H 0.501905 0.713967 0.475155 0.054 Uiso 1 1 calc R U . . .
C55 C 0.8644(6) 0.7380(4) 0.4703(3) 0.0218(11) Uani 1 1 d . . . . .
C56 C 0.6084(6) 0.7800(5) 0.5414(3) 0.0378(16) Uani 1 1 d . . . . .
C59 C 0.6586(5) 0.5780(4) 0.6060(3) 0.0219(11) Uani 1 1 d . . . . .
C60 C 0.5232(5) 0.4382(4) 0.6091(3) 0.0162(10) Uani 1 1 d . . . . .
H60A H 0.560283 0.416182 0.656264 0.019 Uiso 1 1 calc R U . . .
H60B H 0.548970 0.365895 0.584810 0.019 Uiso 1 1 calc R U . . .
C571 C 0.8426(7) 0.6215(5) 0.5067(3) 0.0110(12) Uani 0.764(6) 1 d . . P A 1
H57A H 0.797152 0.584336 0.475635 0.013 Uiso 0.764(6) 1 calc R U P A 1
H57B H 0.943014 0.565202 0.520863 0.013 Uiso 0.764(6) 1 calc R U P A 1
C581 C 0.7297(6) 0.6651(4) 0.5701(3) 0.0105(12) Uani 0.764(6) 1 d . . P A 1
H581 H 0.788522 0.685842 0.604419 0.013 Uiso 0.764(6) 1 calc R U P A 1
C572 C 0.874(2) 0.6590(16) 0.5330(10) 0.0110(12) Uani 0.236(6) 1 d . . P A 2
H57C H 0.873364 0.697550 0.575511 0.013 Uiso 0.236(6) 1 calc R U P A 2
H57D H 0.965934 0.587562 0.529841 0.013 Uiso 0.236(6) 1 calc R U P A 2
C582 C 0.724(2) 0.6347(15) 0.5296(10) 0.0105(12) Uani 0.236(6) 1 d . . P A 2
H582 H 0.712516 0.601683 0.486253 0.013 Uiso 0.236(6) 1 calc R U P A 2


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.39.43a (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.43a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.43a (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_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 C3 1.741(4) . ?
S1 C1 1.814(5) . ?
S2 C4 1.741(5) . ?
S2 C2 1.809(5) . ?
S3 C5 1.739(4) . ?
S3 C3 1.749(5) . ?
S4 C5 1.740(5) . ?
S4 C4 1.747(5) . ?
S5 C6 1.734(4) . ?
S5 C7 1.756(5) . ?
S6 C6 1.740(4) . ?
S6 C8 1.758(4) . ?
S7 C7 1.755(4) . ?
S7 C9 1.813(4) . ?
S8 C8 1.745(4) . ?
S8 C10 1.803(4) . ?
S9 C13 1.742(4) . ?
S9 C11 1.805(4) . ?
S10 C14 1.753(4) . ?
S10 C12 1.825(4) . ?
S11 C15 1.729(4) . ?
S11 C13 1.757(5) . ?
S12 C15 1.745(4) . ?
S12 C14 1.750(5) . ?
S13 C16 1.731(4) . ?
S13 C17 1.749(4) . ?
S14 C16 1.742(4) . ?
S14 C18 1.743(5) . ?
S15 C17 1.745(4) . ?
S15 C19 1.820(5) . ?
S16 C18 1.734(4) . ?
S16 C20 1.809(4) . ?
S17 C23 1.745(4) . ?
S17 C21 1.819(4) . ?
S18 C24 1.750(4) . ?
S18 C22 1.824(4) . ?
S19 C25 1.724(4) . ?
S19 C23 1.746(5) . ?
S20 C25 1.747(4) . ?
S20 C24 1.753(5) . ?
S21 C26 1.728(5) . ?
S21 C27 1.738(5) . ?
S22 C26 1.736(4) . ?
S22 C28 1.742(5) . ?
S23 C27 1.751(5) . ?
S23 C29 1.807(4) . ?
S24 C28 1.743(4) . ?
S24 C30 1.804(4) . ?
S25 C33 1.736(4) . ?
S25 C31 1.821(4) . ?
S26 C34 1.748(5) . ?
S26 C32 1.812(5) . ?
S27 C35 1.742(5) . ?
S27 C33 1.749(5) . ?
S28 C35 1.739(4) . ?
S28 C34 1.752(5) . ?
S29 C36 1.736(5) . ?
S29 C37 1.752(5) . ?
S30 C36 1.743(4) . ?
S30 C38 1.754(4) . ?
S31 C37 1.755(4) . ?
S31 C39 1.816(4) . ?
S32 C38 1.747(4) . ?
S32 C40 1.824(4) . ?
S33 O4 1.441(3) . ?
S33 O5 1.459(3) . ?
S33 O3 1.461(4) . ?
S33 C50 1.795(4) . ?
S34 O8 1.442(3) . ?
S34 O9 1.451(4) . ?
S34 O10 1.452(4) . ?
S34 C60 1.794(4) . ?
O1 N1 1.275(4) . ?
O2 C49 1.226(5) . ?
O6 N3 1.275(5) . ?
O7 C59 1.233(6) . ?
N1 C45 1.477(5) . ?
N1 C46 1.498(5) . ?
N2 C49 1.356(5) . ?
N2 C50 1.443(5) . ?
N2 H2 0.8800 . ?
N3 C55 1.447(6) . ?
N3 C56 1.509(6) . ?
N4 C59 1.341(6) . ?
N4 C60 1.441(5) . ?
N4 H4 0.8800 . ?
C1 C2 1.512(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.358(6) . ?
C5 C6 1.377(6) . ?
C7 C8 1.353(6) . ?
C9 C10 1.523(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.520(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.359(6) . ?
C15 C16 1.376(6) . ?
C17 C18 1.358(6) . ?
C19 C20 1.528(6) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.511(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.351(6) . ?
C25 C26 1.376(6) . ?
C27 C28 1.363(6) . ?
C29 C30 1.527(6) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.513(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.361(6) . ?
C35 C36 1.379(6) . ?
C37 C38 1.345(6) . ?
C39 C40 1.516(6) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C45 1.526(6) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C45 1.534(6) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C46 1.530(6) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C46 1.513(6) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C47 1.527(6) . ?
C46 C48 1.557(6) . ?
C47 C48 1.539(6) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.513(6) . ?
C48 H48 1.0000 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C55 1.489(8) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C55 1.508(7) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C56 1.523(9) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C56 1.521(8) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C572 1.467(18) . ?
C55 C571 1.590(7) . ?
C56 C581 1.560(7) . ?
C56 C582 1.758(19) . ?
C59 C581 1.504(7) . ?
C59 C582 1.71(2) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C571 C581 1.534(8) . ?
C571 H57A 0.9900 . ?
C571 H57B 0.9900 . ?
C581 H581 1.0000 . ?
C572 C582 1.50(3) . ?
C572 H57C 0.9900 . ?
C572 H57D 0.9900 . ?
C582 H582 1.0000 . ?

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
C3 S1 C1 103.8(2) . . ?
C4 S2 C2 99.3(2) . . ?
C5 S3 C3 95.1(2) . . ?
C5 S4 C4 95.0(2) . . ?
C6 S5 C7 95.2(2) . . ?
C6 S6 C8 95.3(2) . . ?
C7 S7 C9 102.4(2) . . ?
C8 S8 C10 98.9(2) . . ?
C13 S9 C11 98.7(2) . . ?
C14 S10 C12 103.6(2) . . ?
C15 S11 C13 95.3(2) . . ?
C15 S12 C14 95.1(2) . . ?
C16 S13 C17 95.1(2) . . ?
C16 S14 C18 95.1(2) . . ?
C17 S15 C19 100.2(2) . . ?
C18 S16 C20 103.3(2) . . ?
C23 S17 C21 97.9(2) . . ?
C24 S18 C22 104.0(2) . . ?
C25 S19 C23 95.4(2) . . ?
C25 S20 C24 95.1(2) . . ?
C26 S21 C27 95.9(2) . . ?
C26 S22 C28 95.2(2) . . ?
C27 S23 C29 99.3(2) . . ?
C28 S24 C30 103.5(2) . . ?
C33 S25 C31 104.6(2) . . ?
C34 S26 C32 97.2(2) . . ?
C35 S27 C33 94.8(2) . . ?
C35 S28 C34 95.3(2) . . ?
C36 S29 C37 95.0(2) . . ?
C36 S30 C38 94.6(2) . . ?
C37 S31 C39 97.7(2) . . ?
C38 S32 C40 104.8(2) . . ?
O4 S33 O5 113.77(18) . . ?
O4 S33 O3 114.1(2) . . ?
O5 S33 O3 112.7(2) . . ?
O4 S33 C50 105.6(2) . . ?
O5 S33 C50 104.24(19) . . ?
O3 S33 C50 105.3(2) . . ?
O8 S34 O9 116.1(2) . . ?
O8 S34 O10 112.3(2) . . ?
O9 S34 O10 111.3(3) . . ?
O8 S34 C60 106.1(2) . . ?
O9 S34 C60 103.7(2) . . ?
O10 S34 C60 106.3(2) . . ?
O1 N1 C45 122.0(3) . . ?
O1 N1 C46 122.7(3) . . ?
C45 N1 C46 115.3(3) . . ?
C49 N2 C50 122.9(4) . . ?
C49 N2 H2 118.5 . . ?
C50 N2 H2 118.5 . . ?
O6 N3 C55 121.7(4) . . ?
O6 N3 C56 122.1(4) . . ?
C55 N3 C56 115.9(4) . . ?
C59 N4 C60 120.8(4) . . ?
C59 N4 H4 119.6 . . ?
C60 N4 H4 119.6 . . ?
C2 C1 S1 114.2(3) . . ?
C2 C1 H1A 108.7 . . ?
S1 C1 H1A 108.7 . . ?
C2 C1 H1B 108.7 . . ?
S1 C1 H1B 108.7 . . ?
H1A C1 H1B 107.6 . . ?
C1 C2 S2 112.7(3) . . ?
C1 C2 H2A 109.1 . . ?
S2 C2 H2A 109.1 . . ?
C1 C2 H2B 109.1 . . ?
S2 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
C4 C3 S1 128.9(4) . . ?
C4 C3 S3 116.9(3) . . ?
S1 C3 S3 114.2(2) . . ?
C3 C4 S2 126.6(3) . . ?
C3 C4 S4 117.0(3) . . ?
S2 C4 S4 116.4(2) . . ?
C6 C5 S3 122.2(3) . . ?
C6 C5 S4 122.4(3) . . ?
S3 C5 S4 115.4(3) . . ?
C5 C6 S5 122.9(3) . . ?
C5 C6 S6 121.8(3) . . ?
S5 C6 S6 115.2(2) . . ?
C8 C7 S7 129.1(4) . . ?
C8 C7 S5 116.9(3) . . ?
S7 C7 S5 113.9(2) . . ?
C7 C8 S8 127.2(3) . . ?
C7 C8 S6 116.5(3) . . ?
S8 C8 S6 116.3(2) . . ?
C10 C9 S7 113.0(3) . . ?
C10 C9 H9A 109.0 . . ?
S7 C9 H9A 109.0 . . ?
C10 C9 H9B 109.0 . . ?
S7 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
C9 C10 S8 112.4(3) . . ?
C9 C10 H10A 109.1 . . ?
S8 C10 H10A 109.1 . . ?
C9 C10 H10B 109.1 . . ?
S8 C10 H10B 109.1 . . ?
H10A C10 H10B 107.9 . . ?
C12 C11 S9 113.0(3) . . ?
C12 C11 H11A 109.0 . . ?
S9 C11 H11A 109.0 . . ?
C12 C11 H11B 109.0 . . ?
S9 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C11 C12 S10 113.5(3) . . ?
C11 C12 H12A 108.9 . . ?
S10 C12 H12A 108.9 . . ?
C11 C12 H12B 108.9 . . ?
S10 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
C14 C13 S9 125.7(4) . . ?
C14 C13 S11 116.6(3) . . ?
S9 C13 S11 117.7(2) . . ?
C13 C14 S12 116.7(3) . . ?
C13 C14 S10 129.1(4) . . ?
S12 C14 S10 114.1(2) . . ?
C16 C15 S11 122.0(3) . . ?
C16 C15 S12 122.7(3) . . ?
S11 C15 S12 115.2(2) . . ?
C15 C16 S13 122.5(3) . . ?
C15 C16 S14 121.9(3) . . ?
S13 C16 S14 115.5(3) . . ?
C18 C17 S15 127.2(3) . . ?
C18 C17 S13 116.8(3) . . ?
S15 C17 S13 116.0(2) . . ?
C17 C18 S16 128.8(3) . . ?
C17 C18 S14 116.9(3) . . ?
S16 C18 S14 114.3(2) . . ?
C20 C19 S15 111.4(3) . . ?
C20 C19 H19A 109.3 . . ?
S15 C19 H19A 109.3 . . ?
C20 C19 H19B 109.3 . . ?
S15 C19 H19B 109.3 . . ?
H19A C19 H19B 108.0 . . ?
C19 C20 S16 113.6(3) . . ?
C19 C20 H20A 108.8 . . ?
S16 C20 H20A 108.8 . . ?
C19 C20 H20B 108.8 . . ?
S16 C20 H20B 108.8 . . ?
H20A C20 H20B 107.7 . . ?
C22 C21 S17 111.6(3) . . ?
C22 C21 H21A 109.3 . . ?
S17 C21 H21A 109.3 . . ?
C22 C21 H21B 109.3 . . ?
S17 C21 H21B 109.3 . . ?
H21A C21 H21B 108.0 . . ?
C21 C22 S18 115.2(3) . . ?
C21 C22 H22A 108.5 . . ?
S18 C22 H22A 108.5 . . ?
C21 C22 H22B 108.5 . . ?
S18 C22 H22B 108.5 . . ?
H22A C22 H22B 107.5 . . ?
C24 C23 S17 126.1(4) . . ?
C24 C23 S19 117.4(3) . . ?
S17 C23 S19 116.4(3) . . ?
C23 C24 S18 128.4(4) . . ?
C23 C24 S20 116.5(3) . . ?
S18 C24 S20 115.1(2) . . ?
C26 C25 S19 122.5(3) . . ?
C26 C25 S20 121.9(3) . . ?
S19 C25 S20 115.6(2) . . ?
C25 C26 S21 121.5(3) . . ?
C25 C26 S22 123.0(3) . . ?
S21 C26 S22 115.4(3) . . ?
C28 C27 S21 116.3(3) . . ?
C28 C27 S23 126.6(3) . . ?
S21 C27 S23 117.1(2) . . ?
C27 C28 S22 117.2(3) . . ?
C27 C28 S24 129.1(4) . . ?
S22 C28 S24 113.7(3) . . ?
C30 C29 S23 112.8(3) . . ?
C30 C29 H29A 109.0 . . ?
S23 C29 H29A 109.0 . . ?
C30 C29 H29B 109.0 . . ?
S23 C29 H29B 109.0 . . ?
H29A C29 H29B 107.8 . . ?
C29 C30 S24 113.3(3) . . ?
C29 C30 H30A 108.9 . . ?
S24 C30 H30A 108.9 . . ?
C29 C30 H30B 108.9 . . ?
S24 C30 H30B 108.9 . . ?
H30A C30 H30B 107.7 . . ?
C32 C31 S25 115.1(3) . . ?
C32 C31 H31A 108.5 . . ?
S25 C31 H31A 108.5 . . ?
C32 C31 H31B 108.5 . . ?
S25 C31 H31B 108.5 . . ?
H31A C31 H31B 107.5 . . ?
C31 C32 S26 112.6(3) . . ?
C31 C32 H32A 109.1 . . ?
S26 C32 H32A 109.1 . . ?
C31 C32 H32B 109.1 . . ?
S26 C32 H32B 109.1 . . ?
H32A C32 H32B 107.8 . . ?
C34 C33 S25 128.4(4) . . ?
C34 C33 S27 117.5(3) . . ?
S25 C33 S27 114.0(2) . . ?
C33 C34 S26 124.2(3) . . ?
C33 C34 S28 116.4(3) . . ?
S26 C34 S28 119.2(2) . . ?
C36 C35 S28 122.4(3) . . ?
C36 C35 S27 121.7(3) . . ?
S28 C35 S27 115.8(3) . . ?
C35 C36 S29 122.4(3) . . ?
C35 C36 S30 121.6(3) . . ?
S29 C36 S30 116.0(3) . . ?
C38 C37 S29 117.0(3) . . ?
C38 C37 S31 124.6(4) . . ?
S29 C37 S31 118.3(2) . . ?
C37 C38 S32 129.3(4) . . ?
C37 C38 S30 117.5(3) . . ?
S32 C38 S30 113.2(2) . . ?
C40 C39 S31 112.9(3) . . ?
C40 C39 H39A 109.0 . . ?
S31 C39 H39A 109.0 . . ?
C40 C39 H39B 109.0 . . ?
S31 C39 H39B 109.0 . . ?
H39A C39 H39B 107.8 . . ?
C39 C40 S32 114.1(3) . . ?
C39 C40 H40A 108.7 . . ?
S32 C40 H40A 108.7 . . ?
C39 C40 H40B 108.7 . . ?
S32 C40 H40B 108.7 . . ?
H40A C40 H40B 107.6 . . ?
C45 C41 H41A 109.5 . . ?
C45 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C45 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C45 C42 H42A 109.5 . . ?
C45 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C45 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C46 C43 H43A 109.5 . . ?
C46 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C46 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C46 C44 H44A 109.5 . . ?
C46 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C46 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N1 C45 C41 110.7(3) . . ?
N1 C45 C47 101.2(3) . . ?
C41 C45 C47 113.5(4) . . ?
N1 C45 C42 107.8(3) . . ?
C41 C45 C42 110.1(4) . . ?
C47 C45 C42 113.2(4) . . ?
N1 C46 C44 111.0(3) . . ?
N1 C46 C43 108.5(3) . . ?
C44 C46 C43 111.0(4) . . ?
N1 C46 C48 99.2(3) . . ?
C44 C46 C48 112.4(3) . . ?
C43 C46 C48 114.2(4) . . ?
C45 C47 C48 103.9(3) . . ?
C45 C47 H47A 111.0 . . ?
C48 C47 H47A 111.0 . . ?
C45 C47 H47B 111.0 . . ?
C48 C47 H47B 111.0 . . ?
H47A C47 H47B 109.0 . . ?
C49 C48 C47 115.2(3) . . ?
C49 C48 C46 112.7(3) . . ?
C47 C48 C46 103.5(3) . . ?
C49 C48 H48 108.4 . . ?
C47 C48 H48 108.4 . . ?
C46 C48 H48 108.4 . . ?
O2 C49 N2 124.2(4) . . ?
O2 C49 C48 122.9(4) . . ?
N2 C49 C48 112.9(4) . . ?
N2 C50 S33 111.2(3) . . ?
N2 C50 H50A 109.4 . . ?
S33 C50 H50A 109.4 . . ?
N2 C50 H50B 109.4 . . ?
S33 C50 H50B 109.4 . . ?
H50A C50 H50B 108.0 . . ?
C55 C51 H51A 109.5 . . ?
C55 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C55 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C55 C52 H52A 109.5 . . ?
C55 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C55 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C56 C53 H53A 109.5 . . ?
C56 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C56 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C56 C54 H54A 109.5 . . ?
C56 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C56 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N3 C55 C572 99.7(8) . . ?
N3 C55 C51 112.6(5) . . ?
C572 C55 C51 87.6(8) . . ?
N3 C55 C52 109.7(4) . . ?
C572 C55 C52 134.9(9) . . ?
C51 C55 C52 110.4(5) . . ?
N3 C55 C571 99.8(4) . . ?
C51 C55 C571 116.2(5) . . ?
C52 C55 C571 107.7(4) . . ?
N3 C56 C54 107.6(5) . . ?
N3 C56 C53 110.8(4) . . ?
C54 C56 C53 111.2(5) . . ?
N3 C56 C581 100.4(4) . . ?
C54 C56 C581 118.0(4) . . ?
C53 C56 C581 108.2(5) . . ?
N3 C56 C582 88.8(7) . . ?
C54 C56 C582 94.8(7) . . ?
C53 C56 C582 139.4(8) . . ?
O7 C59 N4 121.8(4) . . ?
O7 C59 C581 114.9(5) . . ?
N4 C59 C581 123.3(5) . . ?
O7 C59 C582 146.9(8) . . ?
N4 C59 C582 91.2(7) . . ?
N4 C60 S34 112.6(3) . . ?
N4 C60 H60A 109.1 . . ?
S34 C60 H60A 109.1 . . ?
N4 C60 H60B 109.1 . . ?
S34 C60 H60B 109.1 . . ?
H60A C60 H60B 107.8 . . ?
C581 C571 C55 102.5(4) . . ?
C581 C571 H57A 111.3 . . ?
C55 C571 H57A 111.3 . . ?
C581 C571 H57B 111.3 . . ?
C55 C571 H57B 111.3 . . ?
H57A C571 H57B 109.2 . . ?
C59 C581 C571 114.4(4) . . ?
C59 C581 C56 114.1(4) . . ?
C571 C581 C56 104.0(5) . . ?
C59 C581 H581 108.0 . . ?
C571 C581 H581 108.0 . . ?
C56 C581 H581 108.0 . . ?
C55 C572 C582 98.3(14) . . ?
C55 C572 H57C 112.1 . . ?
C582 C572 H57C 112.1 . . ?
C55 C572 H57D 112.1 . . ?
C582 C572 H57D 112.1 . . ?
H57C C572 H57D 109.7 . . ?
C572 C582 C59 114.2(14) . . ?
C572 C582 C56 93.1(12) . . ?
C59 C582 C56 95.8(10) . . ?
C572 C582 H582 116.5 . . ?
C59 C582 H582 116.5 . . ?
C56 C582 H582 116.5 . . ?

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
C3 S1 C1 C2 -34.1(4) . . . . ?
S1 C1 C2 S2 67.9(4) . . . . ?
C4 S2 C2 C1 -60.1(4) . . . . ?
C1 S1 C3 C4 1.2(5) . . . . ?
C1 S1 C3 S3 177.5(2) . . . . ?
C5 S3 C3 C4 -3.6(4) . . . . ?
C5 S3 C3 S1 179.6(3) . . . . ?
S1 C3 C4 S2 -2.6(7) . . . . ?
S3 C3 C4 S2 -178.9(3) . . . . ?
S1 C3 C4 S4 174.7(3) . . . . ?
S3 C3 C4 S4 -1.6(5) . . . . ?
C2 S2 C4 C3 28.0(4) . . . . ?
C2 S2 C4 S4 -149.3(3) . . . . ?
C5 S4 C4 C3 5.9(4) . . . . ?
C5 S4 C4 S2 -176.5(3) . . . . ?
C3 S3 C5 C6 -174.7(4) . . . . ?
C3 S3 C5 S4 7.6(3) . . . . ?
C4 S4 C5 C6 174.1(4) . . . . ?
C4 S4 C5 S3 -8.3(3) . . . . ?
S3 C5 C6 S5 2.7(6) . . . . ?
S4 C5 C6 S5 -179.8(3) . . . . ?
S3 C5 C6 S6 -173.4(3) . . . . ?
S4 C5 C6 S6 4.1(6) . . . . ?
C7 S5 C6 C5 174.4(4) . . . . ?
C7 S5 C6 S6 -9.2(3) . . . . ?
C8 S6 C6 C5 -175.3(4) . . . . ?
C8 S6 C6 S5 8.3(3) . . . . ?
C9 S7 C7 C8 1.2(5) . . . . ?
C9 S7 C7 S5 179.4(2) . . . . ?
C6 S5 C7 C8 7.0(4) . . . . ?
C6 S5 C7 S7 -171.4(3) . . . . ?
S7 C7 C8 S8 -5.7(7) . . . . ?
S5 C7 C8 S8 176.2(3) . . . . ?
S7 C7 C8 S6 175.7(3) . . . . ?
S5 C7 C8 S6 -2.4(5) . . . . ?
C10 S8 C8 C7 -21.2(5) . . . . ?
C10 S8 C8 S6 157.4(3) . . . . ?
C6 S6 C8 C7 -3.5(4) . . . . ?
C6 S6 C8 S8 177.7(3) . . . . ?
C7 S7 C9 C10 37.1(4) . . . . ?
S7 C9 C10 S8 -72.2(4) . . . . ?
C8 S8 C10 C9 59.3(4) . . . . ?
C13 S9 C11 C12 -62.9(4) . . . . ?
S9 C11 C12 S10 67.6(4) . . . . ?
C14 S10 C12 C11 -27.6(4) . . . . ?
C11 S9 C13 C14 24.9(5) . . . . ?
C11 S9 C13 S11 -152.7(3) . . . . ?
C15 S11 C13 C14 4.0(4) . . . . ?
C15 S11 C13 S9 -178.2(3) . . . . ?
S9 C13 C14 S12 -174.7(3) . . . . ?
S11 C13 C14 S12 2.9(5) . . . . ?
S9 C13 C14 S10 8.5(7) . . . . ?
S11 C13 C14 S10 -173.9(3) . . . . ?
C15 S12 C14 C13 -8.1(4) . . . . ?
C15 S12 C14 S10 169.1(3) . . . . ?
C12 S10 C14 C13 -10.6(5) . . . . ?
C12 S10 C14 S12 172.5(3) . . . . ?
C13 S11 C15 C16 174.3(4) . . . . ?
C13 S11 C15 S12 -9.6(3) . . . . ?
C14 S12 C15 C16 -173.1(4) . . . . ?
C14 S12 C15 S11 10.8(3) . . . . ?
S11 C15 C16 S13 -3.3(6) . . . . ?
S12 C15 C16 S13 -179.1(3) . . . . ?
S11 C15 C16 S14 173.4(3) . . . . ?
S12 C15 C16 S14 -2.4(6) . . . . ?
C17 S13 C16 C15 -175.7(4) . . . . ?
C17 S13 C16 S14 7.4(3) . . . . ?
C18 S14 C16 C15 176.4(4) . . . . ?
C18 S14 C16 S13 -6.7(3) . . . . ?
C19 S15 C17 C18 -24.2(4) . . . . ?
C19 S15 C17 S13 153.6(3) . . . . ?
C16 S13 C17 C18 -5.5(4) . . . . ?
C16 S13 C17 S15 176.4(3) . . . . ?
S15 C17 C18 S16 2.6(6) . . . . ?
S13 C17 C18 S16 -175.3(3) . . . . ?
S15 C17 C18 S14 179.7(3) . . . . ?
S13 C17 C18 S14 1.8(5) . . . . ?
C20 S16 C18 C17 -6.4(5) . . . . ?
C20 S16 C18 S14 176.4(2) . . . . ?
C16 S14 C18 C17 2.9(4) . . . . ?
C16 S14 C18 S16 -179.6(3) . . . . ?
C17 S15 C19 C20 57.0(4) . . . . ?
S15 C19 C20 S16 -70.5(4) . . . . ?
C18 S16 C20 C19 40.7(4) . . . . ?
C23 S17 C21 C22 64.8(3) . . . . ?
S17 C21 C22 S18 -65.4(4) . . . . ?
C24 S18 C22 C21 25.2(4) . . . . ?
C21 S17 C23 C24 -32.4(5) . . . . ?
C21 S17 C23 S19 143.1(3) . . . . ?
C25 S19 C23 C24 -1.7(4) . . . . ?
C25 S19 C23 S17 -177.5(3) . . . . ?
S17 C23 C24 S18 -1.3(7) . . . . ?
S19 C23 C24 S18 -176.7(3) . . . . ?
S17 C23 C24 S20 175.9(3) . . . . ?
S19 C23 C24 S20 0.5(5) . . . . ?
C22 S18 C24 C23 9.6(5) . . . . ?
C22 S18 C24 S20 -167.7(3) . . . . ?
C25 S20 C24 C23 0.9(4) . . . . ?
C25 S20 C24 S18 178.5(3) . . . . ?
C23 S19 C25 C26 179.6(4) . . . . ?
C23 S19 C25 S20 2.3(3) . . . . ?
C24 S20 C25 C26 -179.4(4) . . . . ?
C24 S20 C25 S19 -2.1(3) . . . . ?
S19 C25 C26 S21 0.7(5) . . . . ?
S20 C25 C26 S21 177.9(3) . . . . ?
S19 C25 C26 S22 -177.5(3) . . . . ?
S20 C25 C26 S22 -0.3(5) . . . . ?
C27 S21 C26 C25 -178.9(4) . . . . ?
C27 S21 C26 S22 -0.6(3) . . . . ?
C28 S22 C26 C25 179.5(4) . . . . ?
C28 S22 C26 S21 1.2(3) . . . . ?
C26 S21 C27 C28 -0.6(4) . . . . ?
C26 S21 C27 S23 -179.7(3) . . . . ?
C29 S23 C27 C28 -25.1(5) . . . . ?
C29 S23 C27 S21 154.0(3) . . . . ?
S21 C27 C28 S22 1.5(5) . . . . ?
S23 C27 C28 S22 -179.4(3) . . . . ?
S21 C27 C28 S24 -177.5(3) . . . . ?
S23 C27 C28 S24 1.6(7) . . . . ?
C26 S22 C28 C27 -1.6(4) . . . . ?
C26 S22 C28 S24 177.5(3) . . . . ?
C30 S24 C28 C27 -3.8(5) . . . . ?
C30 S24 C28 S22 177.2(2) . . . . ?
C27 S23 C29 C30 58.9(4) . . . . ?
S23 C29 C30 S24 -70.2(4) . . . . ?
C28 S24 C30 C29 37.6(4) . . . . ?
C33 S25 C31 C32 -15.9(4) . . . . ?
S25 C31 C32 S26 60.8(4) . . . . ?
C34 S26 C32 C31 -67.3(4) . . . . ?
C31 S25 C33 C34 -18.7(5) . . . . ?
C31 S25 C33 S27 161.6(3) . . . . ?
C35 S27 C33 C34 -1.3(4) . . . . ?
C35 S27 C33 S25 178.4(3) . . . . ?
S25 C33 C34 S26 4.7(7) . . . . ?
S27 C33 C34 S26 -175.6(3) . . . . ?
S25 C33 C34 S28 179.0(3) . . . . ?
S27 C33 C34 S28 -1.3(5) . . . . ?
C32 S26 C34 C33 34.8(4) . . . . ?
C32 S26 C34 S28 -139.3(3) . . . . ?
C35 S28 C34 C33 3.2(4) . . . . ?
C35 S28 C34 S26 177.8(3) . . . . ?
C34 S28 C35 C36 176.6(4) . . . . ?
C34 S28 C35 S27 -4.1(3) . . . . ?
C33 S27 C35 C36 -177.2(4) . . . . ?
C33 S27 C35 S28 3.5(3) . . . . ?
S28 C35 C36 S29 179.2(3) . . . . ?
S27 C35 C36 S29 0.0(5) . . . . ?
S28 C35 C36 S30 -1.9(5) . . . . ?
S27 C35 C36 S30 178.8(3) . . . . ?
C37 S29 C36 C35 -179.5(4) . . . . ?
C37 S29 C36 S30 1.6(3) . . . . ?
C38 S30 C36 C35 179.6(4) . . . . ?
C38 S30 C36 S29 -1.5(3) . . . . ?
C36 S29 C37 C38 -1.1(4) . . . . ?
C36 S29 C37 S31 -177.8(3) . . . . ?
C39 S31 C37 C38 -33.6(5) . . . . ?
C39 S31 C37 S29 142.8(3) . . . . ?
S29 C37 C38 S32 -177.5(3) . . . . ?
S31 C37 C38 S32 -1.0(7) . . . . ?
S29 C37 C38 S30 0.2(5) . . . . ?
S31 C37 C38 S30 176.7(3) . . . . ?
C40 S32 C38 C37 11.4(5) . . . . ?
C40 S32 C38 S30 -166.3(2) . . . . ?
C36 S30 C38 C37 0.8(4) . . . . ?
C36 S30 C38 S32 178.8(3) . . . . ?
C37 S31 C39 C40 66.0(3) . . . . ?
S31 C39 C40 S32 -63.5(4) . . . . ?
C38 S32 C40 C39 22.0(4) . . . . ?
O1 N1 C45 C41 -52.7(5) . . . . ?
C46 N1 C45 C41 130.9(4) . . . . ?
O1 N1 C45 C47 -173.3(4) . . . . ?
C46 N1 C45 C47 10.4(4) . . . . ?
O1 N1 C45 C42 67.7(5) . . . . ?
C46 N1 C45 C42 -108.6(4) . . . . ?
O1 N1 C46 C44 -43.1(5) . . . . ?
C45 N1 C46 C44 133.2(4) . . . . ?
O1 N1 C46 C43 79.0(5) . . . . ?
C45 N1 C46 C43 -104.7(4) . . . . ?
O1 N1 C46 C48 -161.5(4) . . . . ?
C45 N1 C46 C48 14.8(4) . . . . ?
N1 C45 C47 C48 -31.6(4) . . . . ?
C41 C45 C47 C48 -150.3(4) . . . . ?
C42 C45 C47 C48 83.4(4) . . . . ?
C45 C47 C48 C49 165.8(4) . . . . ?
C45 C47 C48 C46 42.2(4) . . . . ?
N1 C46 C48 C49 -158.8(3) . . . . ?
C44 C46 C48 C49 83.8(5) . . . . ?
C43 C46 C48 C49 -43.7(5) . . . . ?
N1 C46 C48 C47 -33.7(4) . . . . ?
C44 C46 C48 C47 -151.0(4) . . . . ?
C43 C46 C48 C47 81.4(4) . . . . ?
C50 N2 C49 O2 -9.3(7) . . . . ?
C50 N2 C49 C48 169.5(4) . . . . ?
C47 C48 C49 O2 -43.9(6) . . . . ?
C46 C48 C49 O2 74.6(5) . . . . ?
C47 C48 C49 N2 137.3(4) . . . . ?
C46 C48 C49 N2 -104.2(4) . . . . ?
C49 N2 C50 S33 -105.4(4) . . . . ?
O4 S33 C50 N2 56.6(3) . . . . ?
O5 S33 C50 N2 176.7(3) . . . . ?
O3 S33 C50 N2 -64.5(3) . . . . ?
O6 N3 C55 C572 161.7(9) . . . . ?
C56 N3 C55 C572 -12.3(10) . . . . ?
O6 N3 C55 C51 70.3(6) . . . . ?
C56 N3 C55 C51 -103.7(5) . . . . ?
O6 N3 C55 C52 -53.1(6) . . . . ?
C56 N3 C55 C52 133.0(5) . . . . ?
O6 N3 C55 C571 -165.9(5) . . . . ?
C56 N3 C55 C571 20.1(6) . . . . ?
O6 N3 C56 C54 66.8(6) . . . . ?
C55 N3 C56 C54 -119.3(5) . . . . ?
O6 N3 C56 C53 -55.0(6) . . . . ?
C55 N3 C56 C53 118.9(5) . . . . ?
O6 N3 C56 C581 -169.3(5) . . . . ?
C55 N3 C56 C581 4.7(6) . . . . ?
O6 N3 C56 C582 161.4(8) . . . . ?
C55 N3 C56 C582 -24.6(8) . . . . ?
C60 N4 C59 O7 5.3(7) . . . . ?
C60 N4 C59 C581 -173.9(4) . . . . ?
C60 N4 C59 C582 -178.3(7) . . . . ?
C59 N4 C60 S34 94.1(4) . . . . ?
O8 S34 C60 N4 -60.1(4) . . . . ?
O9 S34 C60 N4 177.0(4) . . . . ?
O10 S34 C60 N4 59.5(4) . . . . ?
N3 C55 C571 C581 -37.0(5) . . . . ?
C51 C55 C571 C581 84.2(6) . . . . ?
C52 C55 C571 C581 -151.4(5) . . . . ?
O7 C59 C581 C571 137.2(5) . . . . ?
N4 C59 C581 C571 -43.6(7) . . . . ?
O7 C59 C581 C56 -103.2(6) . . . . ?
N4 C59 C581 C56 76.0(6) . . . . ?
C55 C571 C581 C59 166.7(4) . . . . ?
C55 C571 C581 C56 41.6(5) . . . . ?
N3 C56 C581 C59 -154.0(5) . . . . ?
C54 C56 C581 C59 -37.5(8) . . . . ?
C53 C56 C581 C59 89.8(6) . . . . ?
N3 C56 C581 C571 -28.7(5) . . . . ?
C54 C56 C581 C571 87.8(6) . . . . ?
C53 C56 C581 C571 -144.9(4) . . . . ?
N3 C55 C572 C582 50.4(13) . . . . ?
C51 C55 C572 C582 162.8(13) . . . . ?
C52 C55 C572 C582 -80.4(15) . . . . ?
C55 C572 C582 C59 -162.4(11) . . . . ?
C55 C572 C582 C56 -64.6(12) . . . . ?
O7 C59 C582 C572 30(2) . . . . ?
N4 C59 C582 C572 -144.9(13) . . . . ?
O7 C59 C582 C56 -66.4(15) . . . . ?
N4 C59 C582 C56 119.1(8) . . . . ?
N3 C56 C582 C572 51.3(11) . . . . ?
C54 C56 C582 C572 158.9(11) . . . . ?
C53 C56 C582 C572 -70.1(16) . . . . ?
N3 C56 C582 C59 166.0(8) . . . . ?
C54 C56 C582 C59 -86.4(8) . . . . ?
C53 C56 C582 C59 44.5(14) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N2 H2 O10 . . . 2.778(5) 0.880 1.898 178.1 no
N4 H4 O3 . . . 2.806(5) 0.880 1.947 164.9 no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



#==============================================================================
#     End of CIF
#==============================================================================
_exptl_crystal_preparation       
'Magnetic properties,Electrical Conducting Property'
####################################################################### 
# 
# 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_xcalibur_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2022036'
loop_
_audit_author_name
_audit_author_address
'Hiroki Akutsu'
;Osaka University
Japan
;
_audit_update_record             
;
2020-09-07 deposited with the CCDC.	2020-09-28 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C34 H38 N2 O5 P S'
_chemical_formula_moiety         'C24 H20 P, C10 H18 N2 O5 S'
_chemical_formula_weight         617.72
_chemical_melting_point          ?
_chemical_absolute_configuration rmad

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
_space_group_IT_number           1
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
#------------------------------------------------------------------------------
_cell_length_a                   11.6227(2)
_cell_length_b                   11.83230(18)
_cell_length_c                   12.1976(2)
_cell_angle_alpha                83.7248(13)
_cell_angle_beta                 84.4992(14)
_cell_angle_gamma                68.9233(15)
_cell_volume                     1552.96(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    16269
_cell_measurement_theta_min      1.84
_cell_measurement_theta_max      30.25
_cell_measurement_temperature    106
#------------------------------------------------------------------------------
_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.650
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.080
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             654.00
_exptl_absorpt_coefficient_mu    0.201
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.75a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.590
_exptl_absorpt_correction_T_max  0.984

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

_diffrn_ambient_temperature      106
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_reflns_number            40099
_diffrn_reflns_av_unetI/netI     0.0570
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         2.123
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             13469
_reflns_number_gt                12044
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.904
_reflns_Friedel_fraction_max     0.896
_reflns_Friedel_fraction_full    0.942

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0392
_refine_ls_wR_factor_ref         0.0976
_refine_ls_wR_factor_gt          0.0936
_refine_ls_number_restraints     3
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         13469
_refine_ls_number_parameters     775
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0410P)²+0.1610P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.40
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 5041 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(4)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_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 0.22089(7) 1.28739(7) -0.05373(6) 0.01574(18) Uani 1 1 d . . . . .
S2 S 0.54514(7) 0.15811(7) 0.23519(7) 0.01819(19) Uani 1 1 d . . . . .
P1 P 0.04546(7) 0.97316(7) 0.70494(6) 0.01310(17) Uani 1 1 d . . . . .
P2 P 0.72039(7) 0.47704(7) 0.48039(7) 0.01368(18) Uani 1 1 d . . . . .
O1 O 0.1029(2) 1.3815(2) -0.0287(2) 0.0235(6) Uani 1 1 d . . . . .
O2 O 0.2357(2) 1.2485(2) -0.1648(2) 0.0200(5) Uani 1 1 d . . . . .
O3 O 0.3269(2) 1.3157(2) -0.0261(2) 0.0214(6) Uani 1 1 d . . . . .
O4 O 0.2703(2) 0.9613(2) -0.0841(2) 0.0237(6) Uani 1 1 d . . . . .
O5 O 0.7854(2) 0.8054(2) -0.1548(2) 0.0260(5) Uani 1 1 d . . . . .
O6 O 0.5276(2) 0.1970(3) 0.3461(2) 0.0251(6) Uani 1 1 d . . . . .
O7 O 0.4396(3) 0.1326(2) 0.2031(2) 0.0246(6) Uani 1 1 d . . . . .
O8 O 0.6632(3) 0.0615(2) 0.2125(2) 0.0279(6) Uani 1 1 d . . . . .
O9 O 0.4936(2) 0.5060(2) 0.2381(2) 0.0280(6) Uani 1 1 d . . . . .
O10 O -0.0116(2) 0.6978(3) 0.3021(2) 0.0328(6) Uani 1 1 d . . . . .
N1 N 0.3322(3) 1.0566(3) 0.0379(3) 0.0171(6) Uani 1 1 d . . . . .
H1N H 0.390808 1.052691 0.080349 0.020 Uiso 1 1 calc R U . . .
N2 N 0.6868(2) 0.8177(3) -0.0932(2) 0.0214(6) Uani 1 1 d . . . . .
N3 N 0.4414(3) 0.3841(3) 0.1363(3) 0.0196(6) Uani 1 1 d . . . . .
H3N H 0.383121 0.378241 0.098696 0.024 Uiso 1 1 calc R U . . .
N4 N 0.0966(3) 0.6793(3) 0.2564(3) 0.0246(6) Uani 1 1 d . . . . .
C1 C -0.0272(3) 1.0724(3) 0.8125(3) 0.0156(7) Uani 1 1 d . . . . .
C2 C -0.1079(3) 1.0403(3) 0.8926(3) 0.0221(8) Uani 1 1 d . . . . .
H2 H -0.115281 0.962658 0.895136 0.027 Uiso 1 1 calc R U . . .
C3 C -0.1765(4) 1.1223(3) 0.9676(3) 0.0244(8) Uani 1 1 d . . . . .
H3 H -0.230129 1.100547 1.022637 0.029 Uiso 1 1 calc R U . . .
C4 C -0.1670(3) 1.2367(3) 0.9624(3) 0.0211(8) Uani 1 1 d . . . . .
H4 H -0.216153 1.293762 1.012559 0.025 Uiso 1 1 calc R U . . .
C5 C -0.0867(3) 1.2680(3) 0.8848(3) 0.0227(8) Uani 1 1 d . . . . .
H5 H -0.079798 1.345826 0.882401 0.027 Uiso 1 1 calc R U . . .
C6 C -0.0154(3) 1.1850(3) 0.8097(3) 0.0201(8) Uani 1 1 d . . . . .
H6 H 0.040776 1.205889 0.756917 0.024 Uiso 1 1 calc R U . . .
C7 C -0.0771(3) 0.9642(3) 0.6316(3) 0.0162(7) Uani 1 1 d . . . . .
C8 C -0.1916(3) 1.0588(3) 0.6341(3) 0.0188(7) Uani 1 1 d . . . . .
H8 H -0.206340 1.124330 0.678529 0.023 Uiso 1 1 calc R U . . .
C9 C -0.2834(3) 1.0561(3) 0.5709(3) 0.0224(8) Uani 1 1 d . . . . .
H9 H -0.361457 1.120005 0.572335 0.027 Uiso 1 1 calc R U . . .
C10 C -0.2625(4) 0.9616(4) 0.5061(3) 0.0251(9) Uani 1 1 d . . . . .
H10 H -0.325769 0.961483 0.462260 0.030 Uiso 1 1 calc R U . . .
C11 C -0.1496(4) 0.8663(4) 0.5046(3) 0.0274(9) Uani 1 1 d . . . . .
H11 H -0.135771 0.800907 0.460257 0.033 Uiso 1 1 calc R U . . .
C12 C -0.0567(3) 0.8672(3) 0.5683(3) 0.0207(8) Uani 1 1 d . . . . .
H12 H 0.020309 0.801786 0.568439 0.025 Uiso 1 1 calc R U . . .
C13 C 0.1385(3) 1.0384(3) 0.6120(3) 0.0148(7) Uani 1 1 d . . . . .
C14 C 0.1145(3) 1.0662(3) 0.5005(3) 0.0181(7) Uani 1 1 d . . . . .
H14 H 0.047592 1.052162 0.472838 0.022 Uiso 1 1 calc R U . . .
C15 C 0.1898(4) 1.1150(3) 0.4297(3) 0.0223(8) Uani 1 1 d . . . . .
H15 H 0.173960 1.134183 0.353653 0.027 Uiso 1 1 calc R U . . .
C16 C 0.2877(4) 1.1355(3) 0.4700(3) 0.0245(8) Uani 1 1 d . . . . .
H16 H 0.339131 1.168064 0.421602 0.029 Uiso 1 1 calc R U . . .
C17 C 0.3104(4) 1.1082(3) 0.5814(3) 0.0230(8) Uani 1 1 d . . . . .
H17 H 0.377698 1.121885 0.608606 0.028 Uiso 1 1 calc R U . . .
C18 C 0.2362(3) 1.0613(3) 0.6530(3) 0.0175(7) Uani 1 1 d . . . . .
H18 H 0.251081 1.044640 0.729320 0.021 Uiso 1 1 calc R U . . .
C19 C 0.1376(3) 0.8225(3) 0.7556(3) 0.0144(7) Uani 1 1 d . . . . .
C20 C 0.2648(3) 0.7756(3) 0.7318(3) 0.0226(8) Uani 1 1 d . . . . .
H20 H 0.304533 0.823340 0.686945 0.027 Uiso 1 1 calc R U . . .
C21 C 0.3337(4) 0.6589(3) 0.7736(4) 0.0283(9) Uani 1 1 d . . . . .
H21 H 0.420338 0.626842 0.756837 0.034 Uiso 1 1 calc R U . . .
C22 C 0.2760(4) 0.5892(3) 0.8397(3) 0.0249(8) Uani 1 1 d . . . . .
H22 H 0.323327 0.510284 0.869564 0.030 Uiso 1 1 calc R U . . .
C23 C 0.1494(3) 0.6352(3) 0.8618(3) 0.0213(8) Uani 1 1 d . . . . .
H23 H 0.109877 0.587135 0.906367 0.026 Uiso 1 1 calc R U . . .
C24 C 0.0800(4) 0.7505(3) 0.8197(3) 0.0200(7) Uani 1 1 d . . . . .
H24 H -0.007089 0.780764 0.834265 0.024 Uiso 1 1 calc R U . . .
C25 C 0.6239(3) 0.4140(3) 0.5699(3) 0.0162(7) Uani 1 1 d . . . . .
C26 C 0.6429(3) 0.3871(3) 0.6828(3) 0.0201(8) Uani 1 1 d . . . . .
H26 H 0.710047 0.398553 0.712728 0.024 Uiso 1 1 calc R U . . .
C27 C 0.5620(4) 0.3433(3) 0.7508(3) 0.0249(8) Uani 1 1 d . . . . .
H27 H 0.574806 0.323716 0.827398 0.030 Uiso 1 1 calc R U . . .
C28 C 0.4633(4) 0.3283(3) 0.7072(3) 0.0250(8) Uani 1 1 d . . . . .
H28 H 0.407342 0.300586 0.754420 0.030 Uiso 1 1 calc R U . . .
C29 C 0.4455(3) 0.3533(3) 0.5955(3) 0.0216(8) Uani 1 1 d . . . . .
H29 H 0.378292 0.341242 0.566224 0.026 Uiso 1 1 calc R U . . .
C30 C 0.5253(3) 0.3962(3) 0.5254(3) 0.0193(7) Uani 1 1 d . . . . .
H30 H 0.513184 0.413151 0.448564 0.023 Uiso 1 1 calc R U . . .
C31 C 0.6297(3) 0.6304(3) 0.4349(3) 0.0152(7) Uani 1 1 d . . . . .
C32 C 0.5029(3) 0.6791(3) 0.4634(3) 0.0210(8) Uani 1 1 d . . . . .
H32 H 0.462221 0.631274 0.506786 0.025 Uiso 1 1 calc R U . . .
C33 C 0.4376(4) 0.7987(3) 0.4269(4) 0.0250(8) Uani 1 1 d . . . . .
H33 H 0.351677 0.832823 0.446644 0.030 Uiso 1 1 calc R U . . .
C34 C 0.4949(4) 0.8689(3) 0.3628(3) 0.0230(8) Uani 1 1 d . . . . .
H34 H 0.448343 0.949812 0.337079 0.028 Uiso 1 1 calc R U . . .
C35 C 0.6218(4) 0.8203(3) 0.3357(3) 0.0214(8) Uani 1 1 d . . . . .
H35 H 0.661677 0.868502 0.291719 0.026 Uiso 1 1 calc R U . . .
C36 C 0.6897(3) 0.7022(3) 0.3727(3) 0.0174(7) Uani 1 1 d . . . . .
H36 H 0.776321 0.669989 0.356048 0.021 Uiso 1 1 calc R U . . .
C37 C 0.7881(3) 0.3806(3) 0.3694(3) 0.0143(7) Uani 1 1 d . . . . .
C38 C 0.8558(3) 0.4160(3) 0.2811(3) 0.0205(8) Uani 1 1 d . . . . .
H38 H 0.858128 0.495902 0.274029 0.025 Uiso 1 1 calc R U . . .
C39 C 0.9199(3) 0.3351(4) 0.2033(3) 0.0224(8) Uani 1 1 d . . . . .
H39 H 0.965584 0.359429 0.142555 0.027 Uiso 1 1 calc R U . . .
C40 C 0.9166(3) 0.2175(3) 0.2152(3) 0.0210(8) Uani 1 1 d . . . . .
H40 H 0.963004 0.160903 0.163603 0.025 Uiso 1 1 calc R U . . .
C41 C 0.8468(3) 0.1826(3) 0.3009(3) 0.0222(8) Uani 1 1 d . . . . .
H41 H 0.842960 0.103350 0.306664 0.027 Uiso 1 1 calc R U . . .
C42 C 0.7824(3) 0.2637(3) 0.3785(3) 0.0206(8) Uani 1 1 d . . . . .
H42 H 0.734541 0.239930 0.437742 0.025 Uiso 1 1 calc R U . . .
C43 C 0.8434(3) 0.4841(3) 0.5546(3) 0.0157(7) Uani 1 1 d . . . . .
C44 C 0.9609(3) 0.3956(3) 0.5465(3) 0.0189(7) Uani 1 1 d . . . . .
H44 H 0.978089 0.333354 0.497701 0.023 Uiso 1 1 calc R U . . .
C45 C 1.0528(3) 0.3983(3) 0.6097(3) 0.0238(8) Uani 1 1 d . . . . .
H45 H 1.133351 0.338829 0.603251 0.029 Uiso 1 1 calc R U . . .
C46 C 1.0271(4) 0.4876(4) 0.6822(3) 0.0260(9) Uani 1 1 d . . . . .
H46 H 1.089684 0.487810 0.726797 0.031 Uiso 1 1 calc R U . . .
C47 C 0.9112(4) 0.5763(4) 0.6901(4) 0.0274(9) Uani 1 1 d . . . . .
H47 H 0.894668 0.637892 0.739415 0.033 Uiso 1 1 calc R U . . .
C48 C 0.8186(4) 0.5758(3) 0.6261(3) 0.0235(8) Uani 1 1 d . . . . .
H48 H 0.739049 0.637331 0.630896 0.028 Uiso 1 1 calc R U . . .
C49 C 0.2175(3) 1.1593(3) 0.0401(3) 0.0168(7) Uani 1 1 d . . . . .
H49A H 0.198041 1.185558 0.116186 0.020 Uiso 1 1 calc R U . . .
H49B H 0.150365 1.133347 0.021233 0.020 Uiso 1 1 calc R U . . .
C50 C 0.3508(3) 0.9665(3) -0.0281(3) 0.0177(7) Uani 1 1 d . . . . .
C51 C 0.4787(3) 0.8678(3) -0.0351(3) 0.0186(7) Uani 1 1 d . . . . .
H51 H 0.466479 0.792294 -0.052375 0.022 Uiso 1 1 calc R U . . .
C52 C 0.5575(3) 0.8331(3) 0.0658(3) 0.0234(7) Uani 1 1 d . . . . .
H52A H 0.525831 0.784303 0.123648 0.028 Uiso 1 1 calc R U . . .
H52B H 0.558083 0.906432 0.097340 0.028 Uiso 1 1 calc R U . . .
C53 C 0.5642(3) 0.8975(3) -0.1307(3) 0.0213(7) Uani 1 1 d . . . . .
C54 C 0.6872(3) 0.7579(3) 0.0198(3) 0.0249(7) Uani 1 1 d . . . . .
C55 C 0.5473(3) 0.8591(4) -0.2424(3) 0.0298(8) Uani 1 1 d . . . . .
H55A H 0.466466 0.911060 -0.268456 0.036 Uiso 1 1 calc R U . . .
H55B H 0.612532 0.867458 -0.296235 0.036 Uiso 1 1 calc R U . . .
H55C H 0.552047 0.774242 -0.233875 0.036 Uiso 1 1 calc R U . . .
C56 C 0.5573(3) 1.0294(3) -0.1412(3) 0.0299(8) Uani 1 1 d . . . . .
H56A H 0.476195 1.082329 -0.165922 0.036 Uiso 1 1 calc R U . . .
H56B H 0.569214 1.051819 -0.069223 0.036 Uiso 1 1 calc R U . . .
H56C H 0.622019 1.038776 -0.195103 0.036 Uiso 1 1 calc R U . . .
C57 C 0.7032(4) 0.6239(3) 0.0109(4) 0.0361(9) Uani 1 1 d . . . . .
H57A H 0.703687 0.582750 0.085158 0.043 Uiso 1 1 calc R U . . .
H57B H 0.634662 0.620327 -0.027797 0.043 Uiso 1 1 calc R U . . .
H57C H 0.781476 0.583611 -0.030325 0.043 Uiso 1 1 calc R U . . .
C58 C 0.7928(3) 0.7664(4) 0.0791(3) 0.0341(9) Uani 1 1 d . . . . .
H58A H 0.793391 0.726886 0.154106 0.041 Uiso 1 1 calc R U . . .
H58B H 0.871436 0.725819 0.038523 0.041 Uiso 1 1 calc R U . . .
H58C H 0.781710 0.852049 0.083002 0.041 Uiso 1 1 calc R U . . .
C59 C 0.5554(3) 0.2837(3) 0.1425(3) 0.0192(7) Uani 1 1 d . . . . .
H59A H 0.618825 0.311457 0.167135 0.023 Uiso 1 1 calc R U . . .
H59B H 0.582851 0.255414 0.067733 0.023 Uiso 1 1 calc R U . . .
C60 C 0.4185(3) 0.4878(3) 0.1853(3) 0.0186(7) Uani 1 1 d . . . . .
C61 C 0.2879(3) 0.5781(3) 0.1709(3) 0.0179(7) Uani 1 1 d . . . . .
H61 H 0.261227 0.570873 0.097220 0.021 Uiso 1 1 calc R U . . .
C62 C 0.2767(3) 0.7101(3) 0.1793(3) 0.0223(7) Uani 1 1 d . . . . .
H62A H 0.302992 0.744720 0.107964 0.027 Uiso 1 1 calc R U . . .
H62B H 0.328765 0.714653 0.237104 0.027 Uiso 1 1 calc R U . . .
C63 C 0.1948(3) 0.5564(3) 0.2618(3) 0.0208(7) Uani 1 1 d . . . . .
C64 C 0.1395(3) 0.7796(3) 0.2095(3) 0.0222(7) Uani 1 1 d . . . . .
C65 C 0.2439(3) 0.5264(3) 0.3779(3) 0.0275(8) Uani 1 1 d . . . . .
H65A H 0.308498 0.445616 0.381990 0.033 Uiso 1 1 calc R U . . .
H65B H 0.278240 0.587064 0.393216 0.033 Uiso 1 1 calc R U . . .
H65C H 0.176143 0.527239 0.432679 0.033 Uiso 1 1 calc R U . . .
C66 C 0.1433(3) 0.4611(3) 0.2371(3) 0.0307(8) Uani 1 1 d . . . . .
H66A H 0.208834 0.380863 0.240916 0.037 Uiso 1 1 calc R U . . .
H66B H 0.075703 0.460716 0.291537 0.037 Uiso 1 1 calc R U . . .
H66C H 0.112240 0.480284 0.162856 0.037 Uiso 1 1 calc R U . . .
C67 C 0.1195(3) 0.8691(3) 0.2953(3) 0.0322(8) Uani 1 1 d . . . . .
H67A H 0.148054 0.934970 0.263776 0.039 Uiso 1 1 calc R U . . .
H67B H 0.031403 0.902905 0.317854 0.039 Uiso 1 1 calc R U . . .
H67C H 0.166225 0.827497 0.359755 0.039 Uiso 1 1 calc R U . . .
C68 C 0.0669(4) 0.8435(4) 0.1083(3) 0.0319(8) Uani 1 1 d . . . . .
H68A H 0.094663 0.909840 0.076767 0.038 Uiso 1 1 calc R U . . .
H68B H 0.080962 0.785092 0.052873 0.038 Uiso 1 1 calc R U . . .
H68C H -0.021433 0.876493 0.130347 0.038 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT Version 2018/2 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_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 1.452(3) . ?
S1 O2 1.453(3) . ?
S1 O3 1.465(2) . ?
S1 C49 1.806(3) . ?
S2 O6 1.449(3) . ?
S2 O7 1.461(3) . ?
S2 O8 1.461(3) . ?
S2 C59 1.798(4) . ?
P1 C7 1.793(3) . ?
P1 C19 1.795(3) . ?
P1 C13 1.796(3) . ?
P1 C1 1.796(4) . ?
P2 C25 1.787(4) . ?
P2 C43 1.795(3) . ?
P2 C31 1.796(3) . ?
P2 C37 1.801(4) . ?
O4 C50 1.233(4) . ?
O5 N2 1.279(4) . ?
O9 C60 1.223(4) . ?
O10 N4 1.278(4) . ?
N1 C50 1.349(5) . ?
N1 C49 1.446(4) . ?
N1 H1N 0.8800 . ?
N2 C54 1.479(4) . ?
N2 C53 1.481(4) . ?
N3 C60 1.352(5) . ?
N3 C59 1.429(5) . ?
N3 H3N 0.8800 . ?
N4 C64 1.485(4) . ?
N4 C63 1.490(4) . ?
C1 C6 1.384(5) . ?
C1 C2 1.406(5) . ?
C2 C3 1.383(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.392(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.398(5) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.390(5) . ?
C7 C8 1.398(5) . ?
C8 C9 1.386(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.376(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.389(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.393(5) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.394(5) . ?
C13 C18 1.404(5) . ?
C14 C15 1.398(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.388(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.389(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.381(5) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.393(5) . ?
C19 C24 1.396(5) . ?
C20 C21 1.392(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.388(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.384(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.382(5) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.399(5) . ?
C25 C30 1.404(5) . ?
C26 C27 1.396(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.384(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.382(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.393(5) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.400(5) . ?
C31 C36 1.403(5) . ?
C32 C33 1.390(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.379(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.398(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.384(5) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.389(5) . ?
C37 C42 1.400(5) . ?
C38 C39 1.386(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.397(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.380(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.386(5) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.393(5) . ?
C43 C48 1.398(5) . ?
C44 C45 1.387(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.383(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.381(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.391(5) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.527(5) . ?
C51 C52 1.535(4) . ?
C51 C53 1.552(5) . ?
C51 H51 1.0000 . ?
C52 C54 1.537(5) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C56 1.525(5) . ?
C53 C55 1.534(5) . ?
C54 C58 1.522(5) . ?
C54 C57 1.543(5) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.524(5) . ?
C61 C62 1.534(4) . ?
C61 C63 1.541(5) . ?
C61 H61 1.0000 . ?
C62 C64 1.537(4) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C66 1.522(5) . ?
C63 C65 1.535(5) . ?
C64 C67 1.513(5) . ?
C64 C68 1.532(5) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?

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 114.12(16) . . ?
O1 S1 O3 113.29(15) . . ?
O2 S1 O3 112.20(15) . . ?
O1 S1 C49 103.59(16) . . ?
O2 S1 C49 106.77(16) . . ?
O3 S1 C49 105.90(15) . . ?
O6 S2 O7 112.66(16) . . ?
O6 S2 O8 114.22(17) . . ?
O7 S2 O8 113.04(17) . . ?
O6 S2 C59 106.91(17) . . ?
O7 S2 C59 105.90(16) . . ?
O8 S2 C59 103.07(17) . . ?
C7 P1 C19 108.63(16) . . ?
C7 P1 C13 108.92(16) . . ?
C19 P1 C13 109.84(16) . . ?
C7 P1 C1 106.27(16) . . ?
C19 P1 C1 113.49(16) . . ?
C13 P1 C1 109.56(16) . . ?
C25 P2 C43 110.19(16) . . ?
C25 P2 C31 108.43(16) . . ?
C43 P2 C31 107.10(15) . . ?
C25 P2 C37 109.20(16) . . ?
C43 P2 C37 108.05(16) . . ?
C31 P2 C37 113.84(16) . . ?
C50 N1 C49 121.1(3) . . ?
C50 N1 H1N 119.4 . . ?
C49 N1 H1N 119.4 . . ?
O5 N2 C54 123.1(3) . . ?
O5 N2 C53 121.2(3) . . ?
C54 N2 C53 115.7(3) . . ?
C60 N3 C59 123.3(3) . . ?
C60 N3 H3N 118.4 . . ?
C59 N3 H3N 118.4 . . ?
O10 N4 C64 122.9(3) . . ?
O10 N4 C63 121.8(3) . . ?
C64 N4 C63 114.8(3) . . ?
C6 C1 C2 120.1(3) . . ?
C6 C1 P1 120.6(3) . . ?
C2 C1 P1 118.9(3) . . ?
C3 C2 C1 119.7(3) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C2 C3 C4 119.9(4) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 120.5(4) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 120.0(3) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C1 C6 C5 119.7(3) . . ?
C1 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C12 C7 C8 120.2(3) . . ?
C12 C7 P1 120.4(3) . . ?
C8 C7 P1 119.3(3) . . ?
C9 C8 C7 119.2(3) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C10 C9 C8 120.7(4) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 120.4(3) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C10 C11 C12 119.7(4) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C7 C12 C11 119.8(4) . . ?
C7 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C14 C13 C18 120.1(3) . . ?
C14 C13 P1 120.7(3) . . ?
C18 C13 P1 119.1(3) . . ?
C13 C14 C15 119.5(3) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C16 C15 C14 120.3(3) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 119.8(3) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C18 C17 C16 120.8(3) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C17 C18 C13 119.5(3) . . ?
C17 C18 H18 120.3 . . ?
C13 C18 H18 120.3 . . ?
C20 C19 C24 119.4(3) . . ?
C20 C19 P1 121.5(3) . . ?
C24 C19 P1 119.0(3) . . ?
C21 C20 C19 120.0(4) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C22 C21 C20 120.1(4) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C23 C22 C21 119.8(3) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C24 C23 C22 120.6(4) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C19 120.1(4) . . ?
C23 C24 H24 120.0 . . ?
C19 C24 H24 120.0 . . ?
C26 C25 C30 120.4(3) . . ?
C26 C25 P2 121.0(3) . . ?
C30 C25 P2 118.6(3) . . ?
C27 C26 C25 119.2(3) . . ?
C27 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
C28 C27 C26 120.2(4) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C29 C28 C27 120.5(4) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C28 C29 C30 120.5(3) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C29 C30 C25 119.1(3) . . ?
C29 C30 H30 120.5 . . ?
C25 C30 H30 120.5 . . ?
C32 C31 C36 120.3(3) . . ?
C32 C31 P2 121.2(3) . . ?
C36 C31 P2 118.4(3) . . ?
C33 C32 C31 118.8(3) . . ?
C33 C32 H32 120.6 . . ?
C31 C32 H32 120.6 . . ?
C34 C33 C32 121.3(4) . . ?
C34 C33 H33 119.3 . . ?
C32 C33 H33 119.3 . . ?
C33 C34 C35 119.7(3) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 H34 120.2 . . ?
C36 C35 C34 120.2(4) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C35 C36 C31 119.6(3) . . ?
C35 C36 H36 120.2 . . ?
C31 C36 H36 120.2 . . ?
C38 C37 C42 119.9(3) . . ?
C38 C37 P2 120.9(3) . . ?
C42 C37 P2 118.9(3) . . ?
C39 C38 C37 120.2(3) . . ?
C39 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
C38 C39 C40 119.4(4) . . ?
C38 C39 H39 120.3 . . ?
C40 C39 H39 120.3 . . ?
C41 C40 C39 120.8(4) . . ?
C41 C40 H40 119.6 . . ?
C39 C40 H40 119.6 . . ?
C40 C41 C42 119.8(3) . . ?
C40 C41 H41 120.1 . . ?
C42 C41 H41 120.1 . . ?
C41 C42 C37 119.9(3) . . ?
C41 C42 H42 120.0 . . ?
C37 C42 H42 120.0 . . ?
C44 C43 C48 119.9(3) . . ?
C44 C43 P2 120.7(3) . . ?
C48 C43 P2 119.3(3) . . ?
C45 C44 C43 119.9(3) . . ?
C45 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
C46 C45 C44 120.0(4) . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C47 C46 C45 120.4(3) . . ?
C47 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
C46 C47 C48 120.2(4) . . ?
C46 C47 H47 119.9 . . ?
C48 C47 H47 119.9 . . ?
C47 C48 C43 119.5(4) . . ?
C47 C48 H48 120.3 . . ?
C43 C48 H48 120.3 . . ?
N1 C49 S1 113.7(2) . . ?
N1 C49 H49A 108.8 . . ?
S1 C49 H49A 108.8 . . ?
N1 C49 H49B 108.8 . . ?
S1 C49 H49B 108.8 . . ?
H49A C49 H49B 107.7 . . ?
O4 C50 N1 123.2(3) . . ?
O4 C50 C51 118.6(3) . . ?
N1 C50 C51 118.1(3) . . ?
C50 C51 C52 119.3(3) . . ?
C50 C51 C53 112.5(3) . . ?
C52 C51 C53 104.2(3) . . ?
C50 C51 H51 106.7 . . ?
C52 C51 H51 106.7 . . ?
C53 C51 H51 106.7 . . ?
C51 C52 C54 104.1(3) . . ?
C51 C52 H52A 110.9 . . ?
C54 C52 H52A 110.9 . . ?
C51 C52 H52B 110.9 . . ?
C54 C52 H52B 110.9 . . ?
H52A C52 H52B 109.0 . . ?
N2 C53 C56 109.4(3) . . ?
N2 C53 C55 108.4(3) . . ?
C56 C53 C55 110.8(3) . . ?
N2 C53 C51 100.4(3) . . ?
C56 C53 C51 113.9(3) . . ?
C55 C53 C51 113.3(3) . . ?
N2 C54 C58 109.2(3) . . ?
N2 C54 C52 100.5(3) . . ?
C58 C54 C52 114.8(3) . . ?
N2 C54 C57 108.3(3) . . ?
C58 C54 C57 110.7(3) . . ?
C52 C54 C57 112.7(3) . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C54 C57 H57A 109.5 . . ?
C54 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C54 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C54 C58 H58A 109.5 . . ?
C54 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C54 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N3 C59 S2 113.4(3) . . ?
N3 C59 H59A 108.9 . . ?
S2 C59 H59A 108.9 . . ?
N3 C59 H59B 108.9 . . ?
S2 C59 H59B 108.9 . . ?
H59A C59 H59B 107.7 . . ?
O9 C60 N3 123.6(3) . . ?
O9 C60 C61 123.5(3) . . ?
N3 C60 C61 112.9(3) . . ?
C60 C61 C62 113.1(3) . . ?
C60 C61 C63 112.3(3) . . ?
C62 C61 C63 104.2(3) . . ?
C60 C61 H61 109.1 . . ?
C62 C61 H61 109.1 . . ?
C63 C61 H61 109.1 . . ?
C61 C62 C64 105.9(2) . . ?
C61 C62 H62A 110.6 . . ?
C64 C62 H62A 110.6 . . ?
C61 C62 H62B 110.6 . . ?
C64 C62 H62B 110.6 . . ?
H62A C62 H62B 108.7 . . ?
N4 C63 C66 110.4(3) . . ?
N4 C63 C65 109.1(3) . . ?
C66 C63 C65 109.6(3) . . ?
N4 C63 C61 99.8(3) . . ?
C66 C63 C61 113.5(3) . . ?
C65 C63 C61 114.0(3) . . ?
N4 C64 C67 109.9(3) . . ?
N4 C64 C68 108.9(3) . . ?
C67 C64 C68 110.0(3) . . ?
N4 C64 C62 101.7(2) . . ?
C67 C64 C62 113.3(3) . . ?
C68 C64 C62 112.7(3) . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C64 C67 H67A 109.5 . . ?
C64 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C64 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C64 C68 H68A 109.5 . . ?
C64 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C64 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 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
C7 P1 C1 C6 -112.2(3) . . . . ?
C19 P1 C1 C6 128.5(3) . . . . ?
C13 P1 C1 C6 5.3(3) . . . . ?
C7 P1 C1 C2 60.4(3) . . . . ?
C19 P1 C1 C2 -58.9(3) . . . . ?
C13 P1 C1 C2 177.9(3) . . . . ?
C6 C1 C2 C3 0.8(5) . . . . ?
P1 C1 C2 C3 -171.9(3) . . . . ?
C1 C2 C3 C4 1.1(6) . . . . ?
C2 C3 C4 C5 -1.9(6) . . . . ?
C3 C4 C5 C6 0.9(6) . . . . ?
C2 C1 C6 C5 -1.8(5) . . . . ?
P1 C1 C6 C5 170.8(3) . . . . ?
C4 C5 C6 C1 0.9(5) . . . . ?
C19 P1 C7 C12 -36.5(3) . . . . ?
C13 P1 C7 C12 83.1(3) . . . . ?
C1 P1 C7 C12 -159.0(3) . . . . ?
C19 P1 C7 C8 146.7(3) . . . . ?
C13 P1 C7 C8 -93.7(3) . . . . ?
C1 P1 C7 C8 24.3(3) . . . . ?
C12 C7 C8 C9 -1.4(5) . . . . ?
P1 C7 C8 C9 175.4(3) . . . . ?
C7 C8 C9 C10 -0.1(6) . . . . ?
C8 C9 C10 C11 1.1(6) . . . . ?
C9 C10 C11 C12 -0.5(6) . . . . ?
C8 C7 C12 C11 1.9(5) . . . . ?
P1 C7 C12 C11 -174.8(3) . . . . ?
C10 C11 C12 C7 -1.0(6) . . . . ?
C7 P1 C13 C14 -3.8(3) . . . . ?
C19 P1 C13 C14 115.0(3) . . . . ?
C1 P1 C13 C14 -119.7(3) . . . . ?
C7 P1 C13 C18 176.1(3) . . . . ?
C19 P1 C13 C18 -65.0(3) . . . . ?
C1 P1 C13 C18 60.3(3) . . . . ?
C18 C13 C14 C15 1.1(5) . . . . ?
P1 C13 C14 C15 -178.9(3) . . . . ?
C13 C14 C15 C16 0.0(5) . . . . ?
C14 C15 C16 C17 -0.5(5) . . . . ?
C15 C16 C17 C18 -0.3(5) . . . . ?
C16 C17 C18 C13 1.5(5) . . . . ?
C14 C13 C18 C17 -1.9(5) . . . . ?
P1 C13 C18 C17 178.1(3) . . . . ?
C7 P1 C19 C20 125.5(3) . . . . ?
C13 P1 C19 C20 6.4(4) . . . . ?
C1 P1 C19 C20 -116.6(3) . . . . ?
C7 P1 C19 C24 -53.9(3) . . . . ?
C13 P1 C19 C24 -173.0(3) . . . . ?
C1 P1 C19 C24 64.0(3) . . . . ?
C24 C19 C20 C21 -1.4(6) . . . . ?
P1 C19 C20 C21 179.2(3) . . . . ?
C19 C20 C21 C22 -0.4(6) . . . . ?
C20 C21 C22 C23 1.4(6) . . . . ?
C21 C22 C23 C24 -0.7(6) . . . . ?
C22 C23 C24 C19 -1.1(6) . . . . ?
C20 C19 C24 C23 2.1(5) . . . . ?
P1 C19 C24 C23 -178.5(3) . . . . ?
C43 P2 C25 C26 5.1(3) . . . . ?
C31 P2 C25 C26 -111.8(3) . . . . ?
C37 P2 C25 C26 123.7(3) . . . . ?
C43 P2 C25 C30 -177.3(3) . . . . ?
C31 P2 C25 C30 65.8(3) . . . . ?
C37 P2 C25 C30 -58.7(3) . . . . ?
C30 C25 C26 C27 -0.5(5) . . . . ?
P2 C25 C26 C27 177.0(3) . . . . ?
C25 C26 C27 C28 -0.9(5) . . . . ?
C26 C27 C28 C29 1.7(6) . . . . ?
C27 C28 C29 C30 -1.2(6) . . . . ?
C28 C29 C30 C25 -0.2(5) . . . . ?
C26 C25 C30 C29 1.1(5) . . . . ?
P2 C25 C30 C29 -176.6(3) . . . . ?
C25 P2 C31 C32 -4.5(3) . . . . ?
C43 P2 C31 C32 -123.4(3) . . . . ?
C37 P2 C31 C32 117.2(3) . . . . ?
C25 P2 C31 C36 173.5(3) . . . . ?
C43 P2 C31 C36 54.6(3) . . . . ?
C37 P2 C31 C36 -64.7(3) . . . . ?
C36 C31 C32 C33 1.3(5) . . . . ?
P2 C31 C32 C33 179.3(3) . . . . ?
C31 C32 C33 C34 0.8(6) . . . . ?
C32 C33 C34 C35 -1.6(6) . . . . ?
C33 C34 C35 C36 0.2(6) . . . . ?
C34 C35 C36 C31 1.8(5) . . . . ?
C32 C31 C36 C35 -2.6(5) . . . . ?
P2 C31 C36 C35 179.4(3) . . . . ?
C25 P2 C37 C38 172.5(3) . . . . ?
C43 P2 C37 C38 -67.6(3) . . . . ?
C31 P2 C37 C38 51.2(3) . . . . ?
C25 P2 C37 C42 -14.0(3) . . . . ?
C43 P2 C37 C42 105.9(3) . . . . ?
C31 P2 C37 C42 -135.3(3) . . . . ?
C42 C37 C38 C39 -1.4(5) . . . . ?
P2 C37 C38 C39 172.1(3) . . . . ?
C37 C38 C39 C40 -0.6(5) . . . . ?
C38 C39 C40 C41 2.4(6) . . . . ?
C39 C40 C41 C42 -2.2(6) . . . . ?
C40 C41 C42 C37 0.2(6) . . . . ?
C38 C37 C42 C41 1.6(5) . . . . ?
P2 C37 C42 C41 -172.0(3) . . . . ?
C25 P2 C43 C44 99.3(3) . . . . ?
C31 P2 C43 C44 -142.9(3) . . . . ?
C37 P2 C43 C44 -19.9(3) . . . . ?
C25 P2 C43 C48 -76.9(3) . . . . ?
C31 P2 C43 C48 40.8(3) . . . . ?
C37 P2 C43 C48 163.8(3) . . . . ?
C48 C43 C44 C45 0.3(5) . . . . ?
P2 C43 C44 C45 -176.0(3) . . . . ?
C43 C44 C45 C46 1.2(6) . . . . ?
C44 C45 C46 C47 -1.7(6) . . . . ?
C45 C46 C47 C48 0.8(6) . . . . ?
C46 C47 C48 C43 0.7(6) . . . . ?
C44 C43 C48 C47 -1.2(6) . . . . ?
P2 C43 C48 C47 175.1(3) . . . . ?
C50 N1 C49 S1 -93.0(3) . . . . ?
O1 S1 C49 N1 -174.3(3) . . . . ?
O2 S1 C49 N1 64.9(3) . . . . ?
O3 S1 C49 N1 -54.8(3) . . . . ?
C49 N1 C50 O4 -5.1(5) . . . . ?
C49 N1 C50 C51 173.7(3) . . . . ?
O4 C50 C51 C52 -150.3(3) . . . . ?
N1 C50 C51 C52 30.8(4) . . . . ?
O4 C50 C51 C53 87.2(4) . . . . ?
N1 C50 C51 C53 -91.7(4) . . . . ?
C50 C51 C52 C54 -166.2(3) . . . . ?
C53 C51 C52 C54 -39.8(3) . . . . ?
O5 N2 C53 C56 -66.6(4) . . . . ?
C54 N2 C53 C56 111.4(3) . . . . ?
O5 N2 C53 C55 54.2(4) . . . . ?
C54 N2 C53 C55 -127.8(3) . . . . ?
O5 N2 C53 C51 173.2(3) . . . . ?
C54 N2 C53 C51 -8.7(4) . . . . ?
C50 C51 C53 N2 159.7(3) . . . . ?
C52 C51 C53 N2 29.1(3) . . . . ?
C50 C51 C53 C56 42.9(4) . . . . ?
C52 C51 C53 C56 -87.7(3) . . . . ?
C50 C51 C53 C55 -85.0(4) . . . . ?
C52 C51 C53 C55 144.4(3) . . . . ?
O5 N2 C54 C58 42.0(4) . . . . ?
C53 N2 C54 C58 -136.0(3) . . . . ?
O5 N2 C54 C52 163.0(3) . . . . ?
C53 N2 C54 C52 -15.0(4) . . . . ?
O5 N2 C54 C57 -78.7(4) . . . . ?
C53 N2 C54 C57 103.3(3) . . . . ?
C51 C52 C54 N2 32.6(3) . . . . ?
C51 C52 C54 C58 149.7(3) . . . . ?
C51 C52 C54 C57 -82.4(4) . . . . ?
C60 N3 C59 S2 104.8(4) . . . . ?
O6 S2 C59 N3 -69.1(3) . . . . ?
O7 S2 C59 N3 51.2(3) . . . . ?
O8 S2 C59 N3 170.2(3) . . . . ?
C59 N3 C60 O9 1.1(6) . . . . ?
C59 N3 C60 C61 -177.2(3) . . . . ?
O9 C60 C61 C62 26.6(5) . . . . ?
N3 C60 C61 C62 -155.1(3) . . . . ?
O9 C60 C61 C63 -90.9(4) . . . . ?
N3 C60 C61 C63 87.4(4) . . . . ?
C60 C61 C62 C64 -158.0(3) . . . . ?
C63 C61 C62 C64 -35.8(3) . . . . ?
O10 N4 C63 C66 45.5(4) . . . . ?
C64 N4 C63 C66 -143.3(3) . . . . ?
O10 N4 C63 C65 -74.9(4) . . . . ?
C64 N4 C63 C65 96.3(3) . . . . ?
O10 N4 C63 C61 165.3(3) . . . . ?
C64 N4 C63 C61 -23.5(3) . . . . ?
C60 C61 C63 N4 157.4(3) . . . . ?
C62 C61 C63 N4 34.8(3) . . . . ?
C60 C61 C63 C66 -85.1(4) . . . . ?
C62 C61 C63 C66 152.2(3) . . . . ?
C60 C61 C63 C65 41.3(4) . . . . ?
C62 C61 C63 C65 -81.4(3) . . . . ?
O10 N4 C64 C67 53.1(4) . . . . ?
C63 N4 C64 C67 -118.0(3) . . . . ?
O10 N4 C64 C68 -67.5(4) . . . . ?
C63 N4 C64 C68 121.4(3) . . . . ?
O10 N4 C64 C62 173.3(3) . . . . ?
C63 N4 C64 C62 2.2(4) . . . . ?
C61 C62 C64 N4 20.6(3) . . . . ?
C61 C62 C64 C67 138.5(3) . . . . ?
C61 C62 C64 C68 -95.8(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H1N O7 . . 1_565 2.849(5) 0.880 2.077 145.8 no
N3 H3N O3 . . 1_545 2.824(5) 0.880 2.018 151.8 no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



#==============================================================================
#     End of CIF
#==============================================================================
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_xcalibur_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 2022042'
loop_
_audit_author_name
_audit_author_address
'Hiroki Akutsu'
;Osaka University
Japan
;
_audit_update_record             
;
2020-09-07 deposited with the CCDC.	2020-09-28 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C30 H34 N2 O5 S17'
_chemical_formula_moiety         '2(C10 H8 S8), C10 H18 N2 O5 S'
_chemical_formula_weight         1047.63
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   9.23250(8)
_cell_length_b                   12.13977(12)
_cell_length_c                   19.4474(2)
_cell_angle_alpha                83.9780(10)
_cell_angle_beta                 83.3850(10)
_cell_angle_gamma                69.6680(10)
_cell_volume                     2025.33(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    58526
_cell_measurement_theta_min      1.76
_cell_measurement_theta_max      29.89
_cell_measurement_temperature    28
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            lustrousblack
_exptl_crystal_size_max          0.272
_exptl_crystal_size_mid          0.183
_exptl_crystal_size_min          0.112
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1080.00
_exptl_absorpt_coefficient_mu    0.949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.43a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.835
_exptl_absorpt_correction_T_max  0.899

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

_diffrn_ambient_temperature      28
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'Rigaku XtaLAB PRO'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.811
_diffrn_reflns_number            107407
_diffrn_reflns_av_unetI/netI     0.0151
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.017
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             9276
_reflns_number_gt                8822
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0353
_refine_ls_wR_factor_ref         0.0771
_refine_ls_wR_factor_gt          0.0766
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_reflns         9276
_refine_ls_number_parameters     512
_refine_ls_goodness_of_fit_ref   1.342
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0083P)²+4.0817P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.61
_refine_diff_density_min         -0.62
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_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
S9 S 0.84726(6) -0.17885(5) -0.24056(3) 0.00931(11) Uani 1 1 d . . . . .
S10 S 1.10317(6) -0.01862(5) -0.27282(3) 0.00894(11) Uani 1 1 d . . . . .
S11 S 0.75696(6) -0.05902(5) -0.10821(3) 0.00756(11) Uani 1 1 d . . . . .
S12 S 0.98833(6) 0.05880(5) -0.13267(3) 0.00729(11) Uani 1 1 d . . . . .
S13 S 0.61072(6) 0.08405(5) 0.02952(3) 0.00734(11) Uani 1 1 d . . . . .
S14 S 0.85308(6) 0.19240(5) 0.00817(3) 0.00688(11) Uani 1 1 d . . . . .
S15 S 0.44496(6) 0.21766(5) 0.15056(3) 0.00777(11) Uani 1 1 d . . . . .
S16 S 0.74517(6) 0.33583(5) 0.12774(3) 0.00858(11) Uani 1 1 d . . . . .
S17 S 0.32771(7) 0.09226(5) -0.20070(3) 0.01103(12) Uani 1 1 d . . . . .
S18 S 0.61793(6) 0.21721(5) -0.22503(3) 0.00901(11) Uani 1 1 d . . . . .
S19 S 0.22363(6) 0.22630(5) -0.07654(3) 0.00676(11) Uani 1 1 d . . . . .
S20 S 0.46362(6) 0.33729(5) -0.09723(3) 0.00714(11) Uani 1 1 d . . . . .
S21 S 0.07645(6) 0.36831(5) 0.05945(3) 0.00692(11) Uani 1 1 d . . . . .
S22 S 0.31157(6) 0.48356(5) 0.03788(3) 0.00681(11) Uani 1 1 d . . . . .
S23 S -0.08831(6) 0.49949(5) 0.18374(3) 0.00676(11) Uani 1 1 d . . . . .
S24 S 0.19361(7) 0.63110(5) 0.15478(3) 0.01006(12) Uani 1 1 d . . . . .
S33 S 0.63010(7) 0.46467(6) 0.36731(4) 0.01712(14) Uani 1 1 d . . . . .
O11 O 0.2863(3) 0.0736(2) 0.5689(4) 0.0219(10) Uani 0.94(3) 1 d . . P A 1
O12 O 0.281(6) 0.066(4) 0.544(5) 0.0219(10) Uani 0.06(3) 1 d . . P A 1
O21 O 0.2548(4) 0.3984(2) 0.34997(15) 0.0204(7) Uani 0.947(10) 1 d . . P B 2
O22 O 0.307(7) 0.416(4) 0.330(3) 0.0204(7) Uani 0.053(10) 1 d . . P B 2
O31 O 0.6802(4) 0.4691(2) 0.4361(3) 0.0191(7) Uani 0.904(16) 1 d . . P C 3
O41 O 0.6479(4) 0.3447(4) 0.35264(18) 0.0170(7) Uani 0.904(16) 1 d . . P C 3
O51 O 0.6909(3) 0.5274(3) 0.3101(2) 0.0225(9) Uani 0.904(16) 1 d . . P C 3
O32 O 0.660(4) 0.476(3) 0.413(2) 0.0191(7) Uani 0.096(16) 1 d . . P C 4
O42 O 0.671(4) 0.369(3) 0.345(2) 0.0170(7) Uani 0.096(16) 1 d . . P C 4
O52 O 0.708(4) 0.551(3) 0.330(2) 0.0225(9) Uani 0.096(16) 1 d . . P C 4
N1 N 0.2359(3) 0.16711(18) 0.52840(11) 0.0166(5) Uani 1 1 d . . . . .
N2 N 0.3464(2) 0.48590(19) 0.42461(11) 0.0158(4) Uani 1 1 d . . . . .
H2 H 0.343790 0.499439 0.468387 0.019 Uiso 1 1 calc R U . . .
C11 C 1.0332(3) -0.2183(2) -0.29061(12) 0.0095(4) Uani 1 1 d . . . . .
H11A H 1.115831 -0.257822 -0.259044 0.011 Uiso 1 1 calc R U . . .
H11B H 1.037142 -0.275220 -0.324316 0.011 Uiso 1 1 calc R U . . .
C12 C 1.0649(3) -0.1135(2) -0.32935(12) 0.0110(5) Uani 1 1 d . . . . .
H12A H 0.974378 -0.066953 -0.355214 0.013 Uiso 1 1 calc R U . . .
H12B H 1.155358 -0.141892 -0.363617 0.013 Uiso 1 1 calc R U . . .
C13 C 0.8738(3) -0.08182(19) -0.18680(12) 0.0077(4) Uani 1 1 d . . . . .
C14 C 0.9778(3) -0.02503(19) -0.19873(12) 0.0076(4) Uani 1 1 d . . . . .
C15 C 0.8282(3) 0.0429(2) -0.08144(12) 0.0073(4) Uani 1 1 d . . . . .
C16 C 0.7694(3) 0.10089(19) -0.02272(12) 0.0071(4) Uani 1 1 d . . . . .
C17 C 0.5994(2) 0.18958(19) 0.08665(12) 0.0063(4) Uani 1 1 d . . . . .
C18 C 0.7126(3) 0.23786(19) 0.07750(12) 0.0071(4) Uani 1 1 d . . . . .
C19 C 0.5243(3) 0.2699(2) 0.21641(12) 0.0095(4) Uani 1 1 d . . . . .
H19A H 0.444981 0.293529 0.255936 0.011 Uiso 1 1 calc R U . . .
H19B H 0.614253 0.204810 0.233738 0.011 Uiso 1 1 calc R U . . .
C20 C 0.5754(3) 0.3737(2) 0.18919(12) 0.0092(4) Uani 1 1 d . . . . .
H20A H 0.597518 0.408318 0.228908 0.011 Uiso 1 1 calc R U . . .
H20B H 0.488814 0.434530 0.166580 0.011 Uiso 1 1 calc R U . . .
C23 C 0.3604(3) 0.1871(2) -0.14787(12) 0.0080(4) Uani 1 1 d . . . . .
C24 C 0.4712(3) 0.2372(2) -0.15744(12) 0.0080(4) Uani 1 1 d . . . . .
C25 C 0.3019(2) 0.3221(2) -0.04736(12) 0.0072(4) Uani 1 1 d . . . . .
C26 C 0.2380(2) 0.38400(19) 0.00964(12) 0.0070(4) Uani 1 1 d . . . . .
C27 C 0.0598(2) 0.47465(19) 0.11657(12) 0.0071(4) Uani 1 1 d . . . . .
C28 C 0.1701(3) 0.52602(19) 0.10713(12) 0.0070(4) Uani 1 1 d . . . . .
C29 C 0.0174(3) 0.5271(2) 0.24893(12) 0.0140(5) Uani 1 1 d . . . . .
H29A H -0.046359 0.534731 0.293900 0.017 Uiso 1 1 calc R U . . .
H29B H 0.113607 0.458805 0.254498 0.017 Uiso 1 1 calc R U . . .
C30 C 0.0590(3) 0.6370(2) 0.23099(13) 0.0146(5) Uani 1 1 d . . . . .
H30A H 0.104588 0.652168 0.271106 0.018 Uiso 1 1 calc R U . . .
H30B H -0.037392 0.704339 0.223626 0.018 Uiso 1 1 calc R U . . .
C41 C -0.0221(4) 0.1586(3) 0.51531(16) 0.0272(7) Uani 1 1 d . . . . .
H41A H -0.132696 0.205283 0.515916 0.033 Uiso 1 1 calc R U . . .
H41B H 0.014509 0.126597 0.469786 0.033 Uiso 1 1 calc R U . . .
H41C H -0.006408 0.093646 0.551312 0.033 Uiso 1 1 calc R U . . .
C42 C 0.0142(3) 0.2857(2) 0.60021(13) 0.0164(5) Uani 1 1 d . . . . .
H42A H -0.096571 0.332154 0.601631 0.020 Uiso 1 1 calc R U . . .
H42B H 0.031434 0.220510 0.636073 0.020 Uiso 1 1 calc R U . . .
H42C H 0.072601 0.335989 0.608637 0.020 Uiso 1 1 calc R U . . .
C43 C 0.3942(4) 0.1529(3) 0.41718(15) 0.0282(7) Uani 1 1 d . . . . .
H43A H 0.462939 0.186864 0.387157 0.034 Uiso 1 1 calc R U . . .
H43B H 0.450339 0.069619 0.429364 0.034 Uiso 1 1 calc R U . . .
H43C H 0.304131 0.159767 0.392651 0.034 Uiso 1 1 calc R U . . .
C44 C 0.4774(3) 0.2138(3) 0.52120(16) 0.0255(6) Uani 1 1 d . . . . .
H44A H 0.544499 0.248496 0.490568 0.031 Uiso 1 1 calc R U . . .
H44B H 0.440214 0.257975 0.562844 0.031 Uiso 1 1 calc R U . . .
H44C H 0.536066 0.131559 0.534604 0.031 Uiso 1 1 calc R U . . .
C45 C 0.0687(3) 0.2367(2) 0.52919(13) 0.0147(5) Uani 1 1 d . . . . .
C46 C 0.3397(3) 0.2190(2) 0.48333(14) 0.0187(5) Uani 1 1 d . . . . .
C47 C 0.0687(3) 0.3315(2) 0.47075(13) 0.0151(5) Uani 1 1 d . . . . .
H47A H 0.059340 0.305365 0.425439 0.018 Uiso 1 1 calc R U . . .
H47B H -0.017450 0.405975 0.479583 0.018 Uiso 1 1 calc R U . . .
C48 C 0.2253(3) 0.3468(2) 0.47239(13) 0.0149(5) Uani 1 1 d . . . . .
H48 H 0.221136 0.389927 0.514045 0.018 Uiso 1 1 calc R U . . .
C49 C 0.2764(3) 0.4125(2) 0.40865(13) 0.0168(5) Uani 1 1 d . . . . .
C50 C 0.4250(3) 0.5428(3) 0.37263(15) 0.0234(6) Uani 1 1 d . . . . .
H50A H 0.404177 0.624680 0.384256 0.028 Uiso 1 1 calc R U . . .
H50B H 0.385202 0.545800 0.327075 0.028 Uiso 1 1 calc R U . . .
C211 C 0.4649(5) 0.0785(4) -0.2737(2) 0.0103(6) Uani 0.558(4) 1 d . . P D 5
H21A H 0.558433 0.009464 -0.264772 0.012 Uiso 0.558(4) 1 calc R U P D 5
H21B H 0.420404 0.064149 -0.314475 0.012 Uiso 0.558(4) 1 calc R U P D 5
C221 C 0.5116(6) 0.1874(5) -0.2905(3) 0.0106(8) Uani 0.558(4) 1 d . . P D 5
H22A H 0.416767 0.256597 -0.296956 0.013 Uiso 0.558(4) 1 calc R U P D 5
H22B H 0.576583 0.178599 -0.335157 0.013 Uiso 0.558(4) 1 calc R U P D 5
C212 C 0.3988(6) 0.1580(5) -0.2849(3) 0.0103(6) Uani 0.442(4) 1 d . . P D 6
H21C H 0.379876 0.121111 -0.324388 0.012 Uiso 0.442(4) 1 calc R U P D 6
H21D H 0.339718 0.243457 -0.289806 0.012 Uiso 0.442(4) 1 calc R U P D 6
C222 C 0.5699(8) 0.1396(6) -0.2870(3) 0.0106(8) Uani 0.442(4) 1 d . . P D 6
H22C H 0.605196 0.164973 -0.334056 0.013 Uiso 0.442(4) 1 calc R U P D 6
H22D H 0.627258 0.054420 -0.278845 0.013 Uiso 0.442(4) 1 calc R U P D 6


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.39.43a (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.43a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.43a (Rigaku OD, 2018)'
_computing_structure_solution    'SIR2014 (Burla, et al., 2014)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_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
S9 C13 1.749(2) . ?
S9 C11 1.807(2) . ?
S10 C14 1.754(2) . ?
S10 C12 1.816(2) . ?
S11 C15 1.736(2) . ?
S11 C13 1.754(2) . ?
S12 C15 1.742(2) . ?
S12 C14 1.752(2) . ?
S13 C16 1.744(2) . ?
S13 C17 1.751(2) . ?
S14 C16 1.742(2) . ?
S14 C18 1.749(2) . ?
S15 C17 1.743(2) . ?
S15 C19 1.813(2) . ?
S16 C18 1.738(2) . ?
S16 C20 1.811(2) . ?
S17 C23 1.741(2) . ?
S17 C211 1.771(4) . ?
S17 C212 1.895(5) . ?
S18 C24 1.746(2) . ?
S18 C222 1.786(6) . ?
S18 C221 1.829(5) . ?
S19 C25 1.736(2) . ?
S19 C23 1.750(2) . ?
S20 C25 1.739(2) . ?
S20 C24 1.753(2) . ?
S21 C26 1.739(2) . ?
S21 C27 1.746(2) . ?
S22 C26 1.737(2) . ?
S22 C28 1.748(2) . ?
S23 C27 1.747(2) . ?
S23 C29 1.809(2) . ?
S24 C28 1.738(2) . ?
S24 C30 1.812(2) . ?
S33 O32 0.99(5) . ?
S33 O42 1.20(4) . ?
S33 O51 1.452(3) . ?
S33 O41 1.462(4) . ?
S33 O31 1.476(6) . ?
S33 O52 1.55(3) . ?
S33 C50 1.795(3) . ?
O11 O12 0.51(10) . ?
O11 N1 1.286(5) . ?
O12 N1 1.17(5) . ?
O21 O22 0.66(7) . ?
O21 C49 1.220(3) . ?
O22 C49 1.51(5) . ?
N1 C45 1.479(3) . ?
N1 C46 1.481(4) . ?
N2 C49 1.346(4) . ?
N2 C50 1.435(3) . ?
N2 H2 0.8800 . ?
C11 C12 1.510(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.351(3) . ?
C15 C16 1.361(3) . ?
C17 C18 1.352(3) . ?
C19 C20 1.518(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C23 C24 1.348(3) . ?
C25 C26 1.363(3) . ?
C27 C28 1.354(3) . ?
C29 C30 1.508(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C41 C45 1.528(4) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C45 1.523(3) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C46 1.530(4) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C46 1.520(4) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C47 1.530(4) . ?
C46 C48 1.553(3) . ?
C47 C48 1.524(4) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.522(4) . ?
C48 H48 1.0000 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C211 C221 1.521(6) . ?
C211 H21A 0.9900 . ?
C211 H21B 0.9900 . ?
C221 H22A 0.9900 . ?
C221 H22B 0.9900 . ?
C212 C222 1.512(8) . ?
C212 H21C 0.9900 . ?
C212 H21D 0.9900 . ?
C222 H22C 0.9900 . ?
C222 H22D 0.9900 . ?

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
C13 S9 C11 98.97(11) . . ?
C14 S10 C12 102.49(11) . . ?
C15 S11 C13 95.51(11) . . ?
C15 S12 C14 95.32(11) . . ?
C16 S13 C17 95.41(11) . . ?
C16 S14 C18 95.48(11) . . ?
C17 S15 C19 100.18(11) . . ?
C18 S16 C20 102.91(11) . . ?
C23 S17 C211 106.38(16) . . ?
C23 S17 C212 95.37(18) . . ?
C24 S18 C222 105.7(2) . . ?
C24 S18 C221 96.77(18) . . ?
C25 S19 C23 95.08(11) . . ?
C25 S20 C24 95.29(11) . . ?
C26 S21 C27 95.69(11) . . ?
C26 S22 C28 95.14(11) . . ?
C27 S23 C29 97.25(11) . . ?
C28 S24 C30 103.94(11) . . ?
O32 S33 O42 121(3) . . ?
O51 S33 O41 113.04(17) . . ?
O51 S33 O31 115.6(3) . . ?
O41 S33 O31 112.03(18) . . ?
O32 S33 O52 91(3) . . ?
O42 S33 O52 115.6(18) . . ?
O32 S33 C50 102.9(17) . . ?
O42 S33 C50 115.7(18) . . ?
O51 S33 C50 103.88(14) . . ?
O41 S33 C50 105.25(19) . . ?
O31 S33 C50 105.81(15) . . ?
O52 S33 C50 106.5(11) . . ?
O12 O11 N1 65(5) . . ?
O11 O12 N1 92(8) . . ?
O22 O21 C49 103(4) . . ?
O21 O22 C49 52(3) . . ?
O12 N1 O11 23(5) . . ?
O12 N1 C45 122(3) . . ?
O11 N1 C45 121.4(2) . . ?
O12 N1 C46 119(3) . . ?
O11 N1 C46 123.1(2) . . ?
C45 N1 C46 115.3(2) . . ?
C49 N2 C50 122.2(2) . . ?
C49 N2 H2 118.9 . . ?
C50 N2 H2 118.9 . . ?
C12 C11 S9 112.91(16) . . ?
C12 C11 H11A 109.0 . . ?
S9 C11 H11A 109.0 . . ?
C12 C11 H11B 109.0 . . ?
S9 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C11 C12 S10 113.12(16) . . ?
C11 C12 H12A 109.0 . . ?
S10 C12 H12A 109.0 . . ?
C11 C12 H12B 109.0 . . ?
S10 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
C14 C13 S9 126.70(18) . . ?
C14 C13 S11 116.68(17) . . ?
S9 C13 S11 116.60(13) . . ?
C13 C14 S12 116.81(17) . . ?
C13 C14 S10 129.47(18) . . ?
S12 C14 S10 113.70(13) . . ?
C16 C15 S11 122.67(17) . . ?
C16 C15 S12 122.47(17) . . ?
S11 C15 S12 114.75(13) . . ?
C15 C16 S14 122.35(17) . . ?
C15 C16 S13 122.80(17) . . ?
S14 C16 S13 114.79(13) . . ?
C18 C17 S15 127.33(18) . . ?
C18 C17 S13 116.83(17) . . ?
S15 C17 S13 115.81(12) . . ?
C17 C18 S16 129.05(18) . . ?
C17 C18 S14 117.00(17) . . ?
S16 C18 S14 113.89(12) . . ?
C20 C19 S15 112.41(16) . . ?
C20 C19 H19A 109.1 . . ?
S15 C19 H19A 109.1 . . ?
C20 C19 H19B 109.1 . . ?
S15 C19 H19B 109.1 . . ?
H19A C19 H19B 107.9 . . ?
C19 C20 S16 113.84(16) . . ?
C19 C20 H20A 108.8 . . ?
S16 C20 H20A 108.8 . . ?
C19 C20 H20B 108.8 . . ?
S16 C20 H20B 108.8 . . ?
H20A C20 H20B 107.7 . . ?
C24 C23 S17 128.09(18) . . ?
C24 C23 S19 117.47(17) . . ?
S17 C23 S19 114.34(13) . . ?
C23 C24 S18 127.12(18) . . ?
C23 C24 S20 116.58(17) . . ?
S18 C24 S20 116.26(13) . . ?
C26 C25 S19 122.23(17) . . ?
C26 C25 S20 122.18(17) . . ?
S19 C25 S20 115.57(13) . . ?
C25 C26 S22 122.73(17) . . ?
C25 C26 S21 122.02(17) . . ?
S22 C26 S21 115.25(13) . . ?
C28 C27 S21 116.35(17) . . ?
C28 C27 S23 125.45(18) . . ?
S21 C27 S23 118.07(13) . . ?
C27 C28 S24 129.12(18) . . ?
C27 C28 S22 117.48(17) . . ?
S24 C28 S22 113.40(12) . . ?
C30 C29 S23 112.82(18) . . ?
C30 C29 H29A 109.0 . . ?
S23 C29 H29A 109.0 . . ?
C30 C29 H29B 109.0 . . ?
S23 C29 H29B 109.0 . . ?
H29A C29 H29B 107.8 . . ?
C29 C30 S24 114.79(17) . . ?
C29 C30 H30A 108.6 . . ?
S24 C30 H30A 108.6 . . ?
C29 C30 H30B 108.6 . . ?
S24 C30 H30B 108.6 . . ?
H30A C30 H30B 107.5 . . ?
C45 C41 H41A 109.5 . . ?
C45 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C45 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C45 C42 H42A 109.5 . . ?
C45 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C45 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C46 C43 H43A 109.5 . . ?
C46 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C46 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C46 C44 H44A 109.5 . . ?
C46 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C46 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N1 C45 C42 108.4(2) . . ?
N1 C45 C41 110.0(2) . . ?
C42 C45 C41 110.0(2) . . ?
N1 C45 C47 101.2(2) . . ?
C42 C45 C47 113.4(2) . . ?
C41 C45 C47 113.4(2) . . ?
N1 C46 C44 110.7(2) . . ?
N1 C46 C43 109.1(2) . . ?
C44 C46 C43 110.7(2) . . ?
N1 C46 C48 99.07(19) . . ?
C44 C46 C48 112.1(2) . . ?
C43 C46 C48 114.5(2) . . ?
C48 C47 C45 103.6(2) . . ?
C48 C47 H47A 111.0 . . ?
C45 C47 H47A 111.0 . . ?
C48 C47 H47B 111.0 . . ?
C45 C47 H47B 111.0 . . ?
H47A C47 H47B 109.0 . . ?
C49 C48 C47 115.4(2) . . ?
C49 C48 C46 112.0(2) . . ?
C47 C48 C46 104.0(2) . . ?
C49 C48 H48 108.4 . . ?
C47 C48 H48 108.4 . . ?
C46 C48 H48 108.4 . . ?
O21 C49 N2 124.9(3) . . ?
O21 C49 O22 25(2) . . ?
N2 C49 O22 101(2) . . ?
O21 C49 C48 122.4(3) . . ?
N2 C49 C48 112.7(2) . . ?
O22 C49 C48 145(2) . . ?
N2 C50 S33 110.52(18) . . ?
N2 C50 H50A 109.5 . . ?
S33 C50 H50A 109.5 . . ?
N2 C50 H50B 109.5 . . ?
S33 C50 H50B 109.5 . . ?
H50A C50 H50B 108.1 . . ?
C221 C211 S17 112.6(3) . . ?
C221 C211 H21A 109.1 . . ?
S17 C211 H21A 109.1 . . ?
C221 C211 H21B 109.1 . . ?
S17 C211 H21B 109.1 . . ?
H21A C211 H21B 107.8 . . ?
C211 C221 S18 115.1(3) . . ?
C211 C221 H22A 108.5 . . ?
S18 C221 H22A 108.5 . . ?
C211 C221 H22B 108.5 . . ?
S18 C221 H22B 108.5 . . ?
H22A C221 H22B 107.5 . . ?
C222 C212 S17 111.4(4) . . ?
C222 C212 H21C 109.3 . . ?
S17 C212 H21C 109.3 . . ?
C222 C212 H21D 109.3 . . ?
S17 C212 H21D 109.3 . . ?
H21C C212 H21D 108.0 . . ?
C212 C222 S18 114.2(4) . . ?
C212 C222 H22C 108.7 . . ?
S18 C222 H22C 108.7 . . ?
C212 C222 H22D 108.7 . . ?
S18 C222 H22D 108.7 . . ?
H22C C222 H22D 107.6 . . ?

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
O11 O12 N1 C45 -96(7) . . . . ?
O11 O12 N1 C46 107(6) . . . . ?
O12 O11 N1 C45 99(7) . . . . ?
O12 O11 N1 C46 -87(7) . . . . ?
C13 S9 C11 C12 -59.16(18) . . . . ?
S9 C11 C12 S10 71.5(2) . . . . ?
C14 S10 C12 C11 -36.14(19) . . . . ?
C11 S9 C13 C14 20.6(2) . . . . ?
C11 S9 C13 S11 -157.57(13) . . . . ?
C15 S11 C13 C14 3.6(2) . . . . ?
C15 S11 C13 S9 -178.09(13) . . . . ?
S9 C13 C14 S12 -175.45(13) . . . . ?
S11 C13 C14 S12 2.7(3) . . . . ?
S9 C13 C14 S10 6.6(3) . . . . ?
S11 C13 C14 S10 -175.27(14) . . . . ?
C15 S12 C14 C13 -7.5(2) . . . . ?
C15 S12 C14 S10 170.84(13) . . . . ?
C12 S10 C14 C13 -2.3(2) . . . . ?
C12 S10 C14 S12 179.62(13) . . . . ?
C13 S11 C15 C16 175.1(2) . . . . ?
C13 S11 C15 S12 -8.58(14) . . . . ?
C14 S12 C15 C16 -174.0(2) . . . . ?
C14 S12 C15 S11 9.70(14) . . . . ?
S11 C15 C16 S14 173.76(13) . . . . ?
S12 C15 C16 S14 -2.2(3) . . . . ?
S11 C15 C16 S13 -3.1(3) . . . . ?
S12 C15 C16 S13 -179.11(13) . . . . ?
C18 S14 C16 C15 176.7(2) . . . . ?
C18 S14 C16 S13 -6.23(14) . . . . ?
C17 S13 C16 C15 -175.9(2) . . . . ?
C17 S13 C16 S14 7.00(14) . . . . ?
C19 S15 C17 C18 -23.6(2) . . . . ?
C19 S15 C17 S13 154.63(13) . . . . ?
C16 S13 C17 C18 -5.3(2) . . . . ?
C16 S13 C17 S15 176.21(13) . . . . ?
S15 C17 C18 S16 3.3(3) . . . . ?
S13 C17 C18 S16 -174.89(14) . . . . ?
S15 C17 C18 S14 -179.88(13) . . . . ?
S13 C17 C18 S14 1.9(3) . . . . ?
C20 S16 C18 C17 -7.4(2) . . . . ?
C20 S16 C18 S14 175.71(12) . . . . ?
C16 S14 C18 C17 2.6(2) . . . . ?
C16 S14 C18 S16 179.90(13) . . . . ?
C17 S15 C19 C20 55.96(18) . . . . ?
S15 C19 C20 S16 -69.75(19) . . . . ?
C18 S16 C20 C19 40.62(19) . . . . ?
C211 S17 C23 C24 -2.8(3) . . . . ?
C212 S17 C23 C24 -31.5(3) . . . . ?
C211 S17 C23 S19 173.45(17) . . . . ?
C212 S17 C23 S19 144.7(2) . . . . ?
C25 S19 C23 C24 -0.1(2) . . . . ?
C25 S19 C23 S17 -176.81(13) . . . . ?
S17 C23 C24 S18 -2.0(3) . . . . ?
S19 C23 C24 S18 -178.17(13) . . . . ?
S17 C23 C24 S20 175.58(14) . . . . ?
S19 C23 C24 S20 -0.6(3) . . . . ?
C222 S18 C24 C23 10.6(3) . . . . ?
C221 S18 C24 C23 29.3(3) . . . . ?
C222 S18 C24 S20 -167.0(3) . . . . ?
C221 S18 C24 S20 -148.3(2) . . . . ?
C25 S20 C24 C23 1.0(2) . . . . ?
C25 S20 C24 S18 178.82(14) . . . . ?
C23 S19 C25 C26 178.8(2) . . . . ?
C23 S19 C25 S20 0.79(15) . . . . ?
C24 S20 C25 C26 -179.1(2) . . . . ?
C24 S20 C25 S19 -1.03(15) . . . . ?
S19 C25 C26 S22 -177.95(13) . . . . ?
S20 C25 C26 S22 0.0(3) . . . . ?
S19 C25 C26 S21 2.2(3) . . . . ?
S20 C25 C26 S21 -179.90(13) . . . . ?
C28 S22 C26 C25 178.2(2) . . . . ?
C28 S22 C26 S21 -1.93(15) . . . . ?
C27 S21 C26 C25 -177.4(2) . . . . ?
C27 S21 C26 S22 2.73(15) . . . . ?
C26 S21 C27 C28 -2.7(2) . . . . ?
C26 S21 C27 S23 -178.86(14) . . . . ?
C29 S23 C27 C28 -31.7(2) . . . . ?
C29 S23 C27 S21 144.00(14) . . . . ?
S21 C27 C28 S24 -178.11(14) . . . . ?
S23 C27 C28 S24 -2.3(3) . . . . ?
S21 C27 C28 S22 1.9(3) . . . . ?
S23 C27 C28 S22 177.68(13) . . . . ?
C30 S24 C28 C27 10.8(3) . . . . ?
C30 S24 C28 S22 -169.23(13) . . . . ?
C26 S22 C28 C27 0.0(2) . . . . ?
C26 S22 C28 S24 -179.97(13) . . . . ?
C27 S23 C29 C30 65.0(2) . . . . ?
S23 C29 C30 S24 -65.2(2) . . . . ?
C28 S24 C30 C29 23.9(2) . . . . ?
O12 N1 C45 C42 91(6) . . . . ?
O11 N1 C45 C42 63.5(5) . . . . ?
C46 N1 C45 C42 -110.8(2) . . . . ?
O12 N1 C45 C41 -29(6) . . . . ?
O11 N1 C45 C41 -56.8(5) . . . . ?
C46 N1 C45 C41 129.0(2) . . . . ?
O12 N1 C45 C47 -149(6) . . . . ?
O11 N1 C45 C47 -177.0(5) . . . . ?
C46 N1 C45 C47 8.7(3) . . . . ?
O12 N1 C46 C44 -67(6) . . . . ?
O11 N1 C46 C44 -40.2(6) . . . . ?
C45 N1 C46 C44 134.0(2) . . . . ?
O12 N1 C46 C43 55(6) . . . . ?
O11 N1 C46 C43 81.9(5) . . . . ?
C45 N1 C46 C43 -103.9(2) . . . . ?
O12 N1 C46 C48 175(6) . . . . ?
O11 N1 C46 C48 -158.1(5) . . . . ?
C45 N1 C46 C48 16.0(3) . . . . ?
N1 C45 C47 C48 -30.5(2) . . . . ?
C42 C45 C47 C48 85.4(2) . . . . ?
C41 C45 C47 C48 -148.2(2) . . . . ?
C45 C47 C48 C49 165.0(2) . . . . ?
C45 C47 C48 C46 41.9(2) . . . . ?
N1 C46 C48 C49 -159.8(2) . . . . ?
C44 C46 C48 C49 83.3(3) . . . . ?
C43 C46 C48 C49 -43.9(3) . . . . ?
N1 C46 C48 C47 -34.5(2) . . . . ?
C44 C46 C48 C47 -151.4(2) . . . . ?
C43 C46 C48 C47 81.4(3) . . . . ?
O22 O21 C49 N2 22(4) . . . . ?
O22 O21 C49 C48 -158(4) . . . . ?
C50 N2 C49 O21 -9.9(4) . . . . ?
C50 N2 C49 O22 -0.6(17) . . . . ?
C50 N2 C49 C48 170.1(2) . . . . ?
O21 O22 C49 N2 -162(3) . . . . ?
O21 O22 C49 C48 33(5) . . . . ?
C47 C48 C49 O21 -39.4(3) . . . . ?
C46 C48 C49 O21 79.4(3) . . . . ?
C47 C48 C49 N2 140.6(2) . . . . ?
C46 C48 C49 N2 -100.6(3) . . . . ?
C47 C48 C49 O22 -55(3) . . . . ?
C46 C48 C49 O22 63(3) . . . . ?
C49 N2 C50 S33 -98.6(3) . . . . ?
O32 S33 C50 N2 -66(2) . . . . ?
O42 S33 C50 N2 68(2) . . . . ?
O51 S33 C50 N2 176.2(3) . . . . ?
O41 S33 C50 N2 57.1(3) . . . . ?
O31 S33 C50 N2 -61.6(3) . . . . ?
O52 S33 C50 N2 -161.5(19) . . . . ?
C23 S17 C211 C221 -28.7(4) . . . . ?
S17 C211 C221 S18 65.9(4) . . . . ?
C24 S18 C221 C211 -62.0(4) . . . . ?
C23 S17 C212 C222 65.0(4) . . . . ?
S17 C212 C222 S18 -66.4(5) . . . . ?
C24 S18 C222 C212 25.7(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N2 H2 O31 . . 2_666 2.787(6) 0.880(2) 1.909(5) 175.12(18) no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



#==============================================================================
#     End of CIF
#==============================================================================
_exptl_crystal_preparation       
'Magnetic properties,Electrical Conducting Property'
