# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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_20210623HBHXH_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2100825'
loop_
_audit_author_name
_audit_author_address
'Xiaonghong He'
;Chengdu University of TCM
China
;
_audit_update_record             
;
2021-08-02 deposited with the CCDC.	2022-01-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H52 N6 O11 S2'
_chemical_formula_weight         1049.15

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   8.0569(3)
_cell_length_b                   11.6028(4)
_cell_length_c                   14.6312(4)
_cell_angle_alpha                77.2030(10)
_cell_angle_beta                 82.9790(10)
_cell_angle_gamma                75.0240(10)
_cell_volume                     1285.42(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8997
_cell_measurement_theta_min      3.10
_cell_measurement_theta_max      68.41

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_F_000             550
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.508
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43996
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.105
_diffrn_reflns_theta_max         68.531
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_point_group_measured_fraction_full 0.975
_reflns_number_total             9179
_reflns_number_gt                8600
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.950
_reflns_Friedel_fraction_max     0.946
_reflns_Friedel_fraction_full    0.952

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0466P)²+0.1655P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3861 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.027(6)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         9179
_refine_ls_number_parameters     705
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0356
_refine_ls_wR_factor_ref         0.0908
_refine_ls_wR_factor_gt          0.0886
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S001 S 1.16758(9) 0.75946(8) 0.04783(6) 0.0483(2) Uani 1 1 d . . . . .
H1 H 0.570(9) 0.507(6) 0.656(5) 0.10(2) Uiso 1 1 d . . . . .
C1A C 0.582(2) 0.4232(14) 0.2961(12) 0.113(6) Uani 0.416(12) 1 d . . P A 1
H1AA H 0.590070 0.345202 0.337096 0.169 Uiso 0.416(12) 1 calc R U P A 1
H1AB H 0.554008 0.419358 0.235155 0.169 Uiso 0.416(12) 1 calc R U P A 1
H1AC H 0.493721 0.483206 0.321456 0.169 Uiso 0.416(12) 1 calc R U P A 1
C1B C 0.6146(17) 0.4407(9) 0.1583(9) 0.121(5) Uani 0.584(12) 1 d . . P A 2
H1BA H 0.562403 0.443251 0.102038 0.181 Uiso 0.584(12) 1 calc R U P A 2
H1BB H 0.526566 0.454826 0.207775 0.181 Uiso 0.584(12) 1 calc R U P A 2
H1BC H 0.691040 0.362191 0.176282 0.181 Uiso 0.584(12) 1 calc R U P A 2
N1 N 0.7428(4) 0.6274(3) 0.4397(2) 0.0453(6) Uani 1 1 d . . . . .
S002 S 0.47915(10) 0.24414(8) 0.94444(6) 0.0495(2) Uani 1 1 d . . . . .
H2 H 0.706(8) 0.527(5) 0.674(4) 0.084(16) Uiso 1 1 d . . . . .
O003 O -0.0743(3) 0.5264(2) 0.73271(18) 0.0547(6) Uani 1 1 d . . . . .
H3 H 0.745(5) 0.590(4) 0.495(3) 0.054(11) Uiso 1 1 d . . . . .
O004 O 1.2342(4) 0.6344(3) 0.0879(2) 0.0669(8) Uani 1 1 d . . . . .
O005 O 0.3494(3) 0.4344(2) 0.63324(18) 0.0571(6) Uani 1 1 d . . . . .
O006 O 1.0285(3) 0.5762(2) 0.38843(18) 0.0596(7) Uani 1 1 d . . . . .
O007 O 0.6204(4) 0.5561(3) 0.6357(2) 0.0611(7) Uani 1 1 d . . . . .
O009 O 0.4597(4) 0.3701(3) 0.9023(2) 0.0675(8) Uani 1 1 d . . . . .
O00A O 1.2574(3) 0.8467(3) 0.05836(19) 0.0633(7) Uani 1 1 d . . . . .
O00C O 0.6409(3) 0.1608(3) 0.93179(19) 0.0632(7) Uani 1 1 d . . . . .
N00D N 0.4769(4) 0.0175(2) 0.8320(2) 0.0476(6) Uani 1 1 d . . . . .
N00E N 0.9528(4) 0.9842(2) 0.16044(19) 0.0435(6) Uani 1 1 d . . . . .
N00F N 0.9633(3) 0.8093(2) 0.08925(17) 0.0390(5) Uani 1 1 d . . . . .
C00G C 0.3010(4) 0.1783(3) 0.7449(2) 0.0364(6) Uani 1 1 d . . . . .
N00H N 0.1361(4) 0.3934(2) 0.56324(18) 0.0436(6) Uani 1 1 d . . . . .
H00H H 0.154770 0.430764 0.506693 0.052 Uiso 1 1 calc R U . . .
C00I C 0.0019(4) 0.3345(3) 0.5921(2) 0.0384(6) Uani 1 1 d . . . . .
N00J N 0.3303(3) 0.1875(2) 0.90912(18) 0.0426(6) Uani 1 1 d . . . . .
C00N C 0.8689(4) 0.8229(3) 0.2549(2) 0.0339(6) Uani 1 1 d . . . . .
C00O C 0.0109(4) 0.2797(3) 0.6872(2) 0.0358(6) Uani 1 1 d . . . . .
C00P C 0.8478(4) 0.9164(3) 0.3086(2) 0.0368(6) Uani 1 1 d . . . . .
C00Q C 0.4722(4) -0.0129(3) 0.7469(2) 0.0458(7) Uani 1 1 d . . . . .
C00R C 0.3736(4) 0.1335(3) 0.8292(2) 0.0395(6) Uani 1 1 d . . . . .
C00S C 0.8784(4) 0.6283(3) 0.3755(2) 0.0417(7) Uani 1 1 d . . . . .
C00T C -0.0237(4) 0.4600(3) 0.8040(2) 0.0430(7) Uani 1 1 d . . . . .
C00U C 0.8096(4) 0.7070(3) 0.2808(2) 0.0363(6) Uani 1 1 d . . . . .
C00V C 0.7892(5) 0.9273(3) 0.4008(2) 0.0492(8) Uani 1 1 d . . . . .
H00V H 0.751179 0.864593 0.442099 0.059 Uiso 1 1 calc R U . . .
C00W C 0.6168(4) 0.7334(3) 0.3051(2) 0.0375(6) Uani 1 1 d . . . . .
C00X C 0.9038(4) 1.0140(3) 0.2475(2) 0.0429(7) Uani 1 1 d . . . . .
C00Y C 0.9343(4) 0.8676(3) 0.1671(2) 0.0362(6) Uani 1 1 d . . . . .
C00Z C 0.5526(5) -0.0677(4) 0.9135(3) 0.0613(10) Uani 1 1 d . . . . .
H00A H 0.522110 -0.143846 0.919199 0.092 Uiso 1 1 calc R U . . .
H00B H 0.509993 -0.035210 0.969083 0.092 Uiso 1 1 calc R U . . .
H00C H 0.675650 -0.080467 0.906107 0.092 Uiso 1 1 calc R U . . .
C010 C 0.8757(5) 0.6337(3) 0.2010(2) 0.0444(7) Uani 1 1 d . . . . .
H010 H 0.998428 0.596337 0.208227 0.053 Uiso 1 1 calc R U . . .
C011 C 0.4185(4) 0.2343(3) 1.0650(2) 0.0465(7) Uani 1 1 d . . . . .
C012 C -0.2461(5) 0.2646(3) 0.5852(3) 0.0534(9) Uani 1 1 d . . . . .
H012 H -0.333240 0.258328 0.551682 0.064 Uiso 1 1 calc R U . . .
C013 C 0.5522(5) -0.1204(3) 0.7154(3) 0.0601(10) Uani 1 1 d . . . . .
H013 H 0.626020 -0.183572 0.752602 0.072 Uiso 1 1 calc R U . . .
C014 C 0.2337(4) 0.3844(3) 0.6353(2) 0.0402(7) Uani 1 1 d . . . . .
C015 C 0.1407(4) 0.3618(3) 0.8076(2) 0.0384(6) Uani 1 1 d . . . . .
H015 H 0.234367 0.403236 0.801709 0.046 Uiso 1 1 calc R U . . .
C016 C -0.1251(5) 0.3266(3) 0.5395(2) 0.0475(8) Uani 1 1 d . . . . .
H016 H -0.128729 0.361682 0.475942 0.057 Uiso 1 1 calc R U . . .
C017 C 0.5854(4) 0.6860(3) 0.3998(2) 0.0427(7) Uani 1 1 d . . . . .
C018 C 0.4796(6) 0.1278(4) 1.1276(3) 0.0603(10) Uani 1 1 d . . . . .
H018 H 0.549543 0.060500 1.106123 0.072 Uiso 1 1 calc R U . . .
C019 C 0.3319(5) 0.0723(3) 0.6014(3) 0.0496(8) Uani 1 1 d . . . . .
H019 H 0.260472 0.135361 0.562824 0.059 Uiso 1 1 calc R U . . .
C01A C 1.1050(5) 0.7830(4) -0.2612(3) 0.0575(9) Uani 1 1 d . . . . .
C01B C -0.2411(5) 0.2120(3) 0.6790(3) 0.0551(9) Uani 1 1 d . . . . .
H01B H -0.325572 0.171886 0.707987 0.066 Uiso 1 1 calc R U . . .
O1B O -0.1029(4) 0.4668(2) 0.88843(19) 0.0648(7) Uani 1 1 d . . . . .
O01C O 0.7767(8) 0.4626(4) 0.2867(3) 0.131(2) Uani 1 1 d . . . . .
C01D C 0.1575(4) 0.2712(3) 0.9023(2) 0.0427(7) Uani 1 1 d . . . . .
H01A H 0.135372 0.315945 0.952951 0.051 Uiso 1 1 calc R U . . .
H01C H 0.071503 0.224148 0.909729 0.051 Uiso 1 1 calc R U . . .
C01E C -0.1117(4) 0.2178(3) 0.7310(2) 0.0447(7) Uani 1 1 d . . . . .
H01E H -0.107540 0.180782 0.794176 0.054 Uiso 1 1 calc R U . . .
C01F C 1.2242(5) 0.6727(4) -0.1139(3) 0.0590(9) Uani 1 1 d . . . . .
H01F H 1.290819 0.602566 -0.079296 0.071 Uiso 1 1 calc R U . . .
C01G C 1.2070(6) 0.6812(4) -0.2082(3) 0.0630(10) Uani 1 1 d . . . . .
H01G H 1.265491 0.616846 -0.236876 0.076 Uiso 1 1 calc R U . . .
C01H C 0.9929(6) 1.0695(3) 0.0774(3) 0.0597(10) Uani 1 1 d . . . . .
H01D H 0.975999 1.042879 0.022347 0.090 Uiso 1 1 calc R U . . .
H01H H 1.110717 1.073560 0.076162 0.090 Uiso 1 1 calc R U . . .
H01I H 0.918669 1.148606 0.078616 0.090 Uiso 1 1 calc R U . . .
C01I C 0.4795(4) 0.7968(3) 0.2518(3) 0.0505(8) Uani 1 1 d . . . . .
H01J H 0.497874 0.828961 0.188364 0.061 Uiso 1 1 calc R U . . .
C01J C 0.3127(6) 0.3337(4) 1.0978(3) 0.0638(10) Uani 1 1 d . . . . .
H01K H 0.271206 0.405814 1.056027 0.077 Uiso 1 1 calc R U . . .
C1K C 0.3617(4) 0.0847(3) 0.6903(2) 0.0404(7) Uani 1 1 d . . . . .
C01K C 0.3136(5) 0.8119(5) 0.2944(3) 0.0672(11) Uani 1 1 d . . . . .
H01L H 0.220315 0.854269 0.259135 0.081 Uiso 1 1 calc R U . . .
C1L C 0.1696(4) 0.2985(3) 0.7221(2) 0.0348(6) Uani 1 1 d . . . . .
C01L C 0.8603(4) 0.7164(3) 0.1036(2) 0.0438(7) Uani 1 1 d . . . . .
H01M H 0.898778 0.666773 0.056150 0.053 Uiso 1 1 calc R U . . .
H01N H 0.740260 0.757233 0.095430 0.053 Uiso 1 1 calc R U . . .
C01M C 1.0797(7) 0.7881(5) -0.3622(3) 0.0814(14) Uani 1 1 d . . . . .
H01O H 0.958822 0.804793 -0.370538 0.122 Uiso 1 1 calc R U . . .
H01P H 1.136803 0.711457 -0.378963 0.122 Uiso 1 1 calc R U . . .
H01Q H 1.127103 0.851477 -0.401504 0.122 Uiso 1 1 calc R U . . .
O1M O 0.7079(6) 0.5311(3) 0.1417(3) 0.0973(12) Uani 1 1 d . . . . .
C01N C 1.0266(6) 0.8789(4) -0.2174(3) 0.0697(12) Uani 1 1 d . . . . .
H01R H 0.959799 0.949072 -0.251791 0.084 Uiso 1 1 calc R U . . .
C01O C 0.2697(6) 0.3246(4) 1.1923(3) 0.0701(11) Uani 1 1 d . . . . .
H01S H 0.198272 0.391484 1.213750 0.084 Uiso 1 1 calc R U . . .
C01P C 0.2860(5) 0.7645(5) 0.3887(3) 0.0679(11) Uani 1 1 d . . . . .
H01T H 0.174199 0.775856 0.416245 0.081 Uiso 1 1 calc R U . . .
C01Q C 1.1412(4) 0.7696(3) -0.0718(2) 0.0476(8) Uani 1 1 d . . . . .
C01R C 0.9030(6) 1.1208(4) 0.2766(3) 0.0635(10) Uani 1 1 d . . . . .
H01U H 0.940627 1.184365 0.236128 0.076 Uiso 1 1 calc R U . . .
C01S C 1.0445(6) 0.8735(4) -0.1240(3) 0.0648(11) Uani 1 1 d . . . . .
H01V H 0.991407 0.939876 -0.096352 0.078 Uiso 1 1 calc R U . . .
C01T C 0.7862(7) 0.5323(4) 0.2122(4) 0.0738(13) Uani 1 1 d . . . . .
C01U C 0.8439(7) 1.1278(4) 0.3679(3) 0.0745(13) Uani 1 1 d . . . . .
H01W H 0.840602 1.198184 0.389274 0.089 Uiso 1 1 calc R U . . .
C01V C 0.4103(6) -0.0353(4) 0.5715(3) 0.0622(10) Uani 1 1 d . . . . .
H01X H 0.390237 -0.044472 0.512605 0.075 Uiso 1 1 calc R U . . .
C01W C 0.5192(6) -0.1304(4) 0.6285(3) 0.0676(11) Uani 1 1 d . . . . .
H01Y H 0.570143 -0.201882 0.606830 0.081 Uiso 1 1 calc R U . . .
C01X C 0.3285(5) 0.2206(4) 1.2557(3) 0.0609(9) Uani 1 1 d . . . . .
C01Y C 0.7888(6) 1.0327(4) 0.4294(3) 0.0692(11) Uani 1 1 d . . . . .
H01Z H 0.751035 1.040518 0.490835 0.083 Uiso 1 1 calc R U . . .
C01Z C 0.4361(6) 0.1221(4) 1.2222(3) 0.0675(11) Uani 1 1 d . . . . .
H011 H 0.479627 0.050912 1.264421 0.081 Uiso 1 1 calc R U . . .
C020 C 0.4229(5) 0.7000(4) 0.4432(3) 0.0595(9) Uani 1 1 d . . . . .
H020 H 0.404762 0.667668 0.506640 0.071 Uiso 1 1 calc R U . . .
C021 C -0.2574(7) 0.5647(5) 0.8909(4) 0.0908(17) Uani 1 1 d . . . . .
H02A H -0.228241 0.641628 0.867850 0.136 Uiso 1 1 calc R U . . .
H02B H -0.306458 0.561104 0.954361 0.136 Uiso 1 1 calc R U . . .
H02C H -0.339514 0.555941 0.852120 0.136 Uiso 1 1 calc R U . . .
C022 C 0.2826(8) 0.2141(6) 1.3590(3) 0.0943(17) Uani 1 1 d . . . . .
H02D H 0.182709 0.277746 1.368163 0.141 Uiso 1 1 calc R U . . .
H02E H 0.377212 0.223731 1.388177 0.141 Uiso 1 1 calc R U . . .
H02F H 0.258341 0.136514 1.386684 0.141 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S001 O004 1.426(3) . ?
S001 O00A 1.431(3) . ?
S001 N00F 1.682(3) . ?
S001 C01Q 1.764(4) . ?
C1A O01C 1.725(16) . ?
C1A H1AA 0.9600 . ?
C1A H1AB 0.9600 . ?
C1A H1AC 0.9600 . ?
C1B O1M 1.405(9) . ?
C1B H1BA 0.9600 . ?
C1B H1BB 0.9600 . ?
C1B H1BC 0.9600 . ?
N1 C00S 1.351(4) . ?
N1 C017 1.403(4) . ?
N1 H3 0.83(4) . ?
S002 O00C 1.428(3) . ?
S002 O009 1.431(3) . ?
S002 N00J 1.687(3) . ?
S002 C011 1.759(4) . ?
O003 C00T 1.198(4) . ?
O005 C014 1.212(4) . ?
O006 C00S 1.221(4) . ?
O007 H1 0.77(7) . ?
O007 H2 0.89(6) . ?
N00D C00Q 1.376(5) . ?
N00D C00R 1.382(4) . ?
N00D C00Z 1.455(4) . ?
N00E C00X 1.379(4) . ?
N00E C00Y 1.380(4) . ?
N00E C01H 1.448(4) . ?
N00F C00Y 1.416(4) . ?
N00F C01L 1.489(4) . ?
C00G C00R 1.366(4) . ?
C00G C1K 1.440(4) . ?
C00G C1L 1.514(4) . ?
N00H C014 1.362(4) . ?
N00H C00I 1.399(4) . ?
N00H H00H 0.8600 . ?
C00I C016 1.385(4) . ?
C00I C00O 1.399(4) . ?
N00J C00R 1.412(4) . ?
N00J C01D 1.477(4) . ?
C00N C00Y 1.371(4) . ?
C00N C00P 1.439(4) . ?
C00N C00U 1.497(4) . ?
C00O C01E 1.382(4) . ?
C00O C1L 1.515(4) . ?
C00P C00V 1.396(5) . ?
C00P C00X 1.415(4) . ?
C00Q C013 1.397(5) . ?
C00Q C1K 1.416(4) . ?
C00S C00U 1.558(4) . ?
C00T O1B 1.328(4) . ?
C00T C015 1.505(4) . ?
C00U C00W 1.517(4) . ?
C00U C010 1.557(4) . ?
C00V C01Y 1.376(5) . ?
C00V H00V 0.9300 . ?
C00W C01I 1.381(5) . ?
C00W C017 1.392(5) . ?
C00X C01R 1.395(5) . ?
C00Z H00A 0.9600 . ?
C00Z H00B 0.9600 . ?
C00Z H00C 0.9600 . ?
C010 C01T 1.503(5) . ?
C010 C01L 1.530(4) . ?
C010 H010 0.9800 . ?
C011 C018 1.379(5) . ?
C011 C01J 1.386(5) . ?
C012 C01B 1.374(6) . ?
C012 C016 1.380(5) . ?
C012 H012 0.9300 . ?
C013 C01W 1.365(7) . ?
C013 H013 0.9300 . ?
C014 C1L 1.555(4) . ?
C015 C01D 1.540(4) . ?
C015 C1L 1.552(4) . ?
C015 H015 0.9800 . ?
C016 H016 0.9300 . ?
C017 C020 1.370(5) . ?
C018 C01Z 1.376(6) . ?
C018 H018 0.9300 . ?
C019 C01V 1.384(5) . ?
C019 C1K 1.395(5) . ?
C019 H019 0.9300 . ?
C01A C01N 1.380(6) . ?
C01A C01G 1.385(6) . ?
C01A C01M 1.501(6) . ?
C01B C01E 1.387(5) . ?
C01B H01B 0.9300 . ?
O1B C021 1.455(5) . ?
O01C C01T 1.211(6) . ?
C01D H01A 0.9700 . ?
C01D H01C 0.9700 . ?
C01E H01E 0.9300 . ?
C01F C01Q 1.382(5) . ?
C01F C01G 1.382(6) . ?
C01F H01F 0.9300 . ?
C01G H01G 0.9300 . ?
C01H H01D 0.9600 . ?
C01H H01H 0.9600 . ?
C01H H01I 0.9600 . ?
C01I C01K 1.389(5) . ?
C01I H01J 0.9300 . ?
C01J C01O 1.371(6) . ?
C01J H01K 0.9300 . ?
C01K C01P 1.381(6) . ?
C01K H01L 0.9300 . ?
C01L H01M 0.9700 . ?
C01L H01N 0.9700 . ?
C01M H01O 0.9600 . ?
C01M H01P 0.9600 . ?
C01M H01Q 0.9600 . ?
O1M C01T 1.278(6) . ?
C01N C01S 1.377(6) . ?
C01N H01R 0.9300 . ?
C01O C01X 1.364(6) . ?
C01O H01S 0.9300 . ?
C01P C020 1.391(6) . ?
C01P H01T 0.9300 . ?
C01Q C01S 1.377(5) . ?
C01R C01U 1.375(6) . ?
C01R H01U 0.9300 . ?
C01S H01V 0.9300 . ?
C01U C01Y 1.393(7) . ?
C01U H01W 0.9300 . ?
C01V C01W 1.397(6) . ?
C01V H01X 0.9300 . ?
C01W H01Y 0.9300 . ?
C01X C01Z 1.390(6) . ?
C01X C022 1.501(6) . ?
C01Y H01Z 0.9300 . ?
C01Z H011 0.9300 . ?
C020 H020 0.9300 . ?
C021 H02A 0.9600 . ?
C021 H02B 0.9600 . ?
C021 H02C 0.9600 . ?
C022 H02D 0.9600 . ?
C022 H02E 0.9600 . ?
C022 H02F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O004 S001 O00A 118.56(19) . . ?
O004 S001 N00F 111.20(15) . . ?
O00A S001 N00F 105.83(15) . . ?
O004 S001 C01Q 107.81(18) . . ?
O00A S001 C01Q 110.53(17) . . ?
N00F S001 C01Q 101.60(14) . . ?
O01C C1A H1AA 109.5 . . ?
O01C C1A H1AB 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
O01C C1A H1AC 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
O1M C1B H1BA 109.5 . . ?
O1M C1B H1BB 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
O1M C1B H1BC 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
C00S N1 C017 112.3(3) . . ?
C00S N1 H3 127(3) . . ?
C017 N1 H3 121(3) . . ?
O00C S002 O009 119.17(19) . . ?
O00C S002 N00J 106.16(16) . . ?
O009 S002 N00J 110.81(15) . . ?
O00C S002 C011 109.81(16) . . ?
O009 S002 C011 107.75(18) . . ?
N00J S002 C011 101.76(15) . . ?
H1 O007 H2 97(6) . . ?
C00Q N00D C00R 107.4(3) . . ?
C00Q N00D C00Z 124.2(3) . . ?
C00R N00D C00Z 127.5(3) . . ?
C00X N00E C00Y 107.2(2) . . ?
C00X N00E C01H 123.8(3) . . ?
C00Y N00E C01H 128.5(3) . . ?
C00Y N00F C01L 110.5(2) . . ?
C00Y N00F S001 118.4(2) . . ?
C01L N00F S001 113.1(2) . . ?
C00R C00G C1K 106.3(3) . . ?
C00R C00G C1L 124.3(3) . . ?
C1K C00G C1L 129.1(3) . . ?
C014 N00H C00I 112.0(2) . . ?
C014 N00H H00H 124.0 . . ?
C00I N00H H00H 124.0 . . ?
C016 C00I N00H 128.6(3) . . ?
C016 C00I C00O 121.8(3) . . ?
N00H C00I C00O 109.7(3) . . ?
C00R N00J C01D 109.8(2) . . ?
C00R N00J S002 118.1(2) . . ?
C01D N00J S002 114.2(2) . . ?
C00Y C00N C00P 106.2(3) . . ?
C00Y C00N C00U 124.4(3) . . ?
C00P C00N C00U 128.9(3) . . ?
C01E C00O C00I 119.5(3) . . ?
C01E C00O C1L 131.9(3) . . ?
C00I C00O C1L 108.6(3) . . ?
C00V C00P C00X 119.0(3) . . ?
C00V C00P C00N 134.6(3) . . ?
C00X C00P C00N 106.3(3) . . ?
N00D C00Q C013 129.7(3) . . ?
N00D C00Q C1K 108.8(3) . . ?
C013 C00Q C1K 121.4(3) . . ?
C00G C00R N00D 111.1(3) . . ?
C00G C00R N00J 125.5(3) . . ?
N00D C00R N00J 122.7(3) . . ?
O006 C00S N1 126.6(3) . . ?
O006 C00S C00U 125.5(3) . . ?
N1 C00S C00U 107.9(3) . . ?
O003 C00T O1B 124.1(3) . . ?
O003 C00T C015 123.2(3) . . ?
O1B C00T C015 112.7(3) . . ?
C00N C00U C00W 110.5(2) . . ?
C00N C00U C010 108.4(2) . . ?
C00W C00U C010 115.6(3) . . ?
C00N C00U C00S 111.7(2) . . ?
C00W C00U C00S 101.1(2) . . ?
C010 C00U C00S 109.5(2) . . ?
C01Y C00V C00P 118.8(3) . . ?
C01Y C00V H00V 120.6 . . ?
C00P C00V H00V 120.6 . . ?
C01I C00W C017 119.2(3) . . ?
C01I C00W C00U 131.5(3) . . ?
C017 C00W C00U 109.2(3) . . ?
N00E C00X C01R 128.9(3) . . ?
N00E C00X C00P 109.0(3) . . ?
C01R C00X C00P 122.1(3) . . ?
C00N C00Y N00E 111.2(3) . . ?
C00N C00Y N00F 125.5(3) . . ?
N00E C00Y N00F 123.0(3) . . ?
N00D C00Z H00A 109.5 . . ?
N00D C00Z H00B 109.5 . . ?
H00A C00Z H00B 109.5 . . ?
N00D C00Z H00C 109.5 . . ?
H00A C00Z H00C 109.5 . . ?
H00B C00Z H00C 109.5 . . ?
C01T C010 C01L 112.6(3) . . ?
C01T C010 C00U 110.2(3) . . ?
C01L C010 C00U 111.9(2) . . ?
C01T C010 H010 107.3 . . ?
C01L C010 H010 107.3 . . ?
C00U C010 H010 107.3 . . ?
C018 C011 C01J 119.8(3) . . ?
C018 C011 S002 119.7(3) . . ?
C01J C011 S002 120.5(3) . . ?
C01B C012 C016 121.6(3) . . ?
C01B C012 H012 119.2 . . ?
C016 C012 H012 119.2 . . ?
C01W C013 C00Q 118.3(4) . . ?
C01W C013 H013 120.9 . . ?
C00Q C013 H013 120.9 . . ?
O005 C014 N00H 126.7(3) . . ?
O005 C014 C1L 125.7(3) . . ?
N00H C014 C1L 107.6(2) . . ?
C00T C015 C01D 113.2(3) . . ?
C00T C015 C1L 111.7(2) . . ?
C01D C015 C1L 113.0(2) . . ?
C00T C015 H015 106.1 . . ?
C01D C015 H015 106.1 . . ?
C1L C015 H015 106.1 . . ?
C012 C016 C00I 117.4(3) . . ?
C012 C016 H016 121.3 . . ?
C00I C016 H016 121.3 . . ?
C020 C017 C00W 122.6(3) . . ?
C020 C017 N1 128.2(3) . . ?
C00W C017 N1 109.2(3) . . ?
C01Z C018 C011 119.4(4) . . ?
C01Z C018 H018 120.3 . . ?
C011 C018 H018 120.3 . . ?
C01V C019 C1K 119.0(4) . . ?
C01V C019 H019 120.5 . . ?
C1K C019 H019 120.5 . . ?
C01N C01A C01G 117.3(4) . . ?
C01N C01A C01M 121.4(4) . . ?
C01G C01A C01M 121.3(4) . . ?
C012 C01B C01E 120.8(3) . . ?
C012 C01B H01B 119.6 . . ?
C01E C01B H01B 119.6 . . ?
C00T O1B C021 115.7(3) . . ?
C01T O01C C1A 107.6(8) . . ?
N00J C01D C015 112.0(3) . . ?
N00J C01D H01A 109.2 . . ?
C015 C01D H01A 109.2 . . ?
N00J C01D H01C 109.2 . . ?
C015 C01D H01C 109.2 . . ?
H01A C01D H01C 107.9 . . ?
C00O C01E C01B 118.8(3) . . ?
C00O C01E H01E 120.6 . . ?
C01B C01E H01E 120.6 . . ?
C01Q C01F C01G 119.1(4) . . ?
C01Q C01F H01F 120.4 . . ?
C01G C01F H01F 120.4 . . ?
C01F C01G C01A 121.9(4) . . ?
C01F C01G H01G 119.0 . . ?
C01A C01G H01G 119.0 . . ?
N00E C01H H01D 109.5 . . ?
N00E C01H H01H 109.5 . . ?
H01D C01H H01H 109.5 . . ?
N00E C01H H01I 109.5 . . ?
H01D C01H H01I 109.5 . . ?
H01H C01H H01I 109.5 . . ?
C00W C01I C01K 119.1(3) . . ?
C00W C01I H01J 120.5 . . ?
C01K C01I H01J 120.5 . . ?
C01O C01J C011 119.4(4) . . ?
C01O C01J H01K 120.3 . . ?
C011 C01J H01K 120.3 . . ?
C019 C1K C00Q 118.9(3) . . ?
C019 C1K C00G 134.7(3) . . ?
C00Q C1K C00G 106.4(3) . . ?
C01P C01K C01I 120.6(4) . . ?
C01P C01K H01L 119.7 . . ?
C01I C01K H01L 119.7 . . ?
C00G C1L C00O 110.3(2) . . ?
C00G C1L C015 108.5(2) . . ?
C00O C1L C015 116.7(2) . . ?
C00G C1L C014 111.4(2) . . ?
C00O C1L C014 101.6(2) . . ?
C015 C1L C014 108.2(2) . . ?
N00F C01L C010 112.6(3) . . ?
N00F C01L H01M 109.1 . . ?
C010 C01L H01M 109.1 . . ?
N00F C01L H01N 109.1 . . ?
C010 C01L H01N 109.1 . . ?
H01M C01L H01N 107.8 . . ?
C01A C01M H01O 109.5 . . ?
C01A C01M H01P 109.5 . . ?
H01O C01M H01P 109.5 . . ?
C01A C01M H01Q 109.5 . . ?
H01O C01M H01Q 109.5 . . ?
H01P C01M H01Q 109.5 . . ?
C01T O1M C1B 113.9(6) . . ?
C01S C01N C01A 121.8(4) . . ?
C01S C01N H01R 119.1 . . ?
C01A C01N H01R 119.1 . . ?
C01X C01O C01J 122.0(4) . . ?
C01X C01O H01S 119.0 . . ?
C01J C01O H01S 119.0 . . ?
C01K C01P C020 121.0(4) . . ?
C01K C01P H01T 119.5 . . ?
C020 C01P H01T 119.5 . . ?
C01S C01Q C01F 119.9(4) . . ?
C01S C01Q S001 121.1(3) . . ?
C01F C01Q S001 118.9(3) . . ?
C01U C01R C00X 116.9(4) . . ?
C01U C01R H01U 121.5 . . ?
C00X C01R H01U 121.5 . . ?
C01N C01S C01Q 119.8(4) . . ?
C01N C01S H01V 120.1 . . ?
C01Q C01S H01V 120.1 . . ?
O01C C01T O1M 122.2(4) . . ?
O01C C01T C010 121.4(5) . . ?
O1M C01T C010 116.0(4) . . ?
C01R C01U C01Y 122.0(4) . . ?
C01R C01U H01W 119.0 . . ?
C01Y C01U H01W 119.0 . . ?
C019 C01V C01W 121.1(4) . . ?
C019 C01V H01X 119.5 . . ?
C01W C01V H01X 119.5 . . ?
C013 C01W C01V 121.2(4) . . ?
C013 C01W H01Y 119.4 . . ?
C01V C01W H01Y 119.4 . . ?
C01O C01X C01Z 118.0(4) . . ?
C01O C01X C022 120.9(4) . . ?
C01Z C01X C022 121.1(4) . . ?
C00V C01Y C01U 121.2(4) . . ?
C00V C01Y H01Z 119.4 . . ?
C01U C01Y H01Z 119.4 . . ?
C018 C01Z C01X 121.3(4) . . ?
C018 C01Z H011 119.3 . . ?
C01X C01Z H011 119.3 . . ?
C017 C020 C01P 117.5(3) . . ?
C017 C020 H020 121.3 . . ?
C01P C020 H020 121.3 . . ?
O1B C021 H02A 109.5 . . ?
O1B C021 H02B 109.5 . . ?
H02A C021 H02B 109.5 . . ?
O1B C021 H02C 109.5 . . ?
H02A C021 H02C 109.5 . . ?
H02B C021 H02C 109.5 . . ?
C01X C022 H02D 109.5 . . ?
C01X C022 H02E 109.5 . . ?
H02D C022 H02E 109.5 . . ?
C01X C022 H02F 109.5 . . ?
H02D C022 H02F 109.5 . . ?
H02E C022 H02F 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O007 H1 O005 0.77(7) 2.25(7) 2.897(4) 143(6) .
O007 H2 O003 0.89(6) 2.06(6) 2.895(4) 156(5) 1_655
N1 H3 O007 0.83(4) 2.18(5) 2.926(4) 150(4) .
N00H H00H O006 0.86 2.26 2.997(3) 143.1 1_455
C010 H010 O004 0.98 2.48 3.149(4) 124.8 .
C015 H015 O009 0.98 2.38 3.097(4) 129.7 .
C020 H020 O007 0.93 2.61 3.301(5) 131.4 .

_refine_diff_density_max         0.393
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.041

