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

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

data_shelxl_sq
_database_code_depnum_ccdc_archive 'CCDC 2047251'
loop_
_audit_author_name
_audit_author_address
'Wanying Liu'
;Tianjin University
China
;
_audit_update_record             
;
2020-11-30 deposited with the CCDC.	2021-04-29 downloaded from the CCDC.
;
_audit_creation_date             2019-10-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C9.5 H14 N2 O3 S), 3(C H1.5 N0.5), 2(H O0.5)'
_chemical_formula_sum            'C22 H34.50 N5.50 O7 S2'
_chemical_formula_weight         552.17
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   14.406(3)
_cell_length_b                   16.682(3)
_cell_length_c                   25.020(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6013(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    17086
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      27.9064
_cell_measurement_theta_min      1.4672
_shelx_estimated_absorpt_T_max   0.974
_shelx_estimated_absorpt_T_min   0.957
_exptl_absorpt_coefficient_mu    0.223
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2344
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            57965
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.020
_diffrn_reflns_theta_max         25.020
_diffrn_reflns_theta_min         2.574
_diffrn_ambient_temperature      133.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Saturn 70 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.814
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                10140
_reflns_number_total             10601
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       crystalclear
_computing_data_collection       crystalclear
_computing_data_reduction        crystalclear
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS n/a (Sheldrick, 2008)'
_refine_diff_density_max         0.300
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details 
;
 Flack x determined using 4138 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.07(2)
_refine_ls_extinction_coef       0.0032(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     678
_refine_ls_number_reflns         10601
_refine_ls_number_restraints     58
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0465
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0766P)²+2.2587P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1222
_refine_ls_wR_factor_ref         0.1241
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C26-N5 = C28-N7 = C7-N2 = C9-N3
 1.4 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(N9) \\sim Ueq, Uanis(N10) \\sim Ueq, Uanis(N11) \\sim Ueq, Uanis(C39)
\\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C42) \\sim Ueq,
Uanis(C43) \\sim Ueq, Uanis(C44) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4.a Free rotating group:
 O14(H14A,H14B), O13(H13C,H13D)
4.b Ternary CH refined with riding coordinates:
 C2(H2A), C5(H5), C10(H10), C11(H11), C21(H21), C24(H24), C29(H29), C31(H31)
4.c Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C13(H13A,H13B), C16(H16A,H16B), C27(H27A,H27B), C32(H32A,H32B),
 C35(H35A,H35B)
4.d Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), N3(H3), N5(H5A), N6(H6), N7(H7)
4.e Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C18(H18A,
 H18B,H18C), C20(H20A,H20B,H20C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C),
 C25(H25A,H25B,H25C), C37(H37A,H37B,H37C), C40(H40A,H40B,H40C), C42(H42A,H42B,
 H42C), C44(H44A,H44B,H44C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.24156(7) 0.32975(6) 0.87148(4) 0.0296(2) Uani 1 1 d . . . . .
S2 S 0.55049(7) 0.53209(6) 0.73444(4) 0.0303(2) Uani 1 1 d . . . . .
S3 S 0.04865(7) 0.66749(6) 0.75335(5) 0.0383(3) Uani 1 1 d . . . . .
S4 S 0.32290(7) 0.74416(7) 0.85438(4) 0.0313(2) Uani 1 1 d . . . . .
O1 O 0.3445(2) 0.50712(17) 0.88115(11) 0.0381(8) Uani 1 1 d . . . . .
O2 O 0.2578(2) 0.57188(18) 0.70075(13) 0.0412(8) Uani 1 1 d . . . . .
O3 O 0.30900(18) 0.72660(17) 0.64119(11) 0.0285(6) Uani 1 1 d . . . . .
O4 O 0.3825(2) 0.66871(19) 0.57234(11) 0.0342(7) Uani 1 1 d . . . . .
O5 O 0.5846(2) 0.58945(18) 0.56683(11) 0.0352(7) Uani 1 1 d . . . . .
O6 O 0.6501(3) 0.6602(2) 0.50160(14) 0.0530(9) Uani 1 1 d . . . . .
O7 O 0.1438(2) 0.8301(3) 0.78861(15) 0.0551(10) Uani 1 1 d . . . . .
O8 O 0.47180(18) 0.83074(17) 0.70602(11) 0.0296(6) Uani 1 1 d . . . . .
O9 O 0.64318(19) 0.86204(17) 0.78088(12) 0.0330(7) Uani 1 1 d . . . . .
O10 O 0.67788(19) 0.73171(16) 0.78876(12) 0.0333(7) Uani 1 1 d . . . . .
O11 O 0.5775(2) 0.60447(17) 0.87939(12) 0.0342(7) Uani 1 1 d . . . . .
O12 O 0.6521(4) 0.5655(2) 0.95286(17) 0.0776(14) Uani 1 1 d . . . . .
N1 N 0.2800(2) 0.4099(2) 0.96131(13) 0.0307(8) Uani 1 1 d . . . . .
H1 H 0.312796 0.439423 0.939123 0.037 Uiso 1 1 calc R U . . .
N2 N 0.1773(2) 0.3018(2) 0.96862(13) 0.0284(7) Uani 1 1 d D . . . .
H2 H 0.168183 0.313482 1.002520 0.034 Uiso 1 1 calc R U . . .
N3 N 0.3698(2) 0.48087(19) 0.79317(13) 0.0293(8) Uani 1 1 d D . . . .
H3 H 0.377541 0.443739 0.768588 0.035 Uiso 1 1 calc R U . . .
N4 N 0.4075(2) 0.62918(18) 0.70970(12) 0.0230(7) Uani 1 1 d . . . . .
N5 N -0.0510(2) 0.8033(2) 0.7602(2) 0.0470(11) Uani 1 1 d D . . . .
H5A H 0.001461 0.825298 0.749756 0.056 Uiso 1 1 calc R U . . .
N6 N -0.1271(2) 0.6838(2) 0.77907(15) 0.0323(8) Uani 1 1 d . . . . .
H6 H -0.178452 0.711073 0.784941 0.039 Uiso 1 1 calc R U . . .
N7 N 0.2690(2) 0.79488(18) 0.73892(13) 0.0245(7) Uani 1 1 d D . . . .
H7 H 0.291460 0.762431 0.714378 0.029 Uiso 1 1 calc R U . . .
N8 N 0.4584(2) 0.82211(18) 0.80001(12) 0.0224(6) Uani 1 1 d . . . . .
C1 C 0.3202(5) 0.5169(3) 1.0216(2) 0.0569(15) Uani 1 1 d . . . . .
H1A H 0.279633 0.552896 1.001287 0.085 Uiso 1 1 calc R U . . .
H1B H 0.382977 0.518631 1.006641 0.085 Uiso 1 1 calc R U . . .
H1C H 0.321931 0.534052 1.059081 0.085 Uiso 1 1 calc R U . . .
C2 C 0.2828(3) 0.4317(3) 1.01835(17) 0.0352(10) Uani 1 1 d . . . . .
H2A H 0.218018 0.431056 1.032726 0.042 Uiso 1 1 calc R U . . .
C3 C 0.3413(3) 0.3733(3) 1.0505(2) 0.0471(12) Uani 1 1 d . . . . .
H3A H 0.406816 0.379814 1.040925 0.071 Uiso 1 1 calc R U . . .
H3B H 0.321636 0.318285 1.042615 0.071 Uiso 1 1 calc R U . . .
H3C H 0.333172 0.384011 1.088731 0.071 Uiso 1 1 calc R U . . .
C4 C 0.1098(3) 0.1726(3) 0.99239(18) 0.0394(10) Uani 1 1 d . . . . .
H4A H 0.064830 0.196784 1.016930 0.059 Uiso 1 1 calc R U . . .
H4B H 0.167424 0.160835 1.011704 0.059 Uiso 1 1 calc R U . . .
H4C H 0.084167 0.122721 0.977830 0.059 Uiso 1 1 calc R U . . .
C5 C 0.1300(3) 0.2304(3) 0.94698(16) 0.0307(9) Uani 1 1 d . . . . .
H5 H 0.173452 0.203373 0.921542 0.037 Uiso 1 1 calc R U . . .
C6 C 0.0435(3) 0.2541(3) 0.9163(2) 0.0465(12) Uani 1 1 d . . . . .
H6A H 0.060033 0.292816 0.888373 0.070 Uiso 1 1 calc R U . . .
H6B H -0.001363 0.278534 0.940821 0.070 Uiso 1 1 calc R U . . .
H6C H 0.015991 0.206435 0.899827 0.070 Uiso 1 1 calc R U . . .
C7 C 0.2324(3) 0.3497(2) 0.94071(15) 0.0276(9) Uani 1 1 d D . . . .
C8 C 0.3549(3) 0.3694(2) 0.85424(17) 0.0307(9) Uani 1 1 d . . . . .
H8A H 0.398776 0.356858 0.883516 0.037 Uiso 1 1 calc R U . . .
H8B H 0.377362 0.341945 0.821624 0.037 Uiso 1 1 calc R U . . .
C9 C 0.3557(3) 0.4594(2) 0.84450(16) 0.0286(9) Uani 1 1 d D . . . .
C10 C 0.3721(3) 0.5642(2) 0.77842(16) 0.0301(9) Uani 1 1 d . . . . .
H10 H 0.345873 0.598506 0.807513 0.036 Uiso 1 1 calc R U . . .
C11 C 0.4624(3) 0.6014(2) 0.75551(15) 0.0278(8) Uani 1 1 d . . . . .
H11 H 0.487192 0.646301 0.777835 0.033 Uiso 1 1 calc R U . . .
C12 C 0.3287(3) 0.5860(2) 0.72366(16) 0.0280(9) Uani 1 1 d . . . . .
C13 C 0.6009(3) 0.6034(2) 0.68817(17) 0.0290(9) Uani 1 1 d . . . . .
H13A H 0.630301 0.646956 0.709013 0.035 Uiso 1 1 calc R U . . .
H13B H 0.650509 0.576056 0.667747 0.035 Uiso 1 1 calc R U . . .
C14 C 0.5339(3) 0.6402(2) 0.64917(15) 0.0229(8) Uani 1 1 d . . . . .
C15 C 0.4431(3) 0.6501(2) 0.65932(14) 0.0220(8) Uani 1 1 d . . . . .
C16 C 0.5767(3) 0.6635(2) 0.59693(17) 0.0294(9) Uani 1 1 d . . . . .
H16A H 0.536914 0.702437 0.577810 0.035 Uiso 1 1 calc R U . . .
H16B H 0.638641 0.687832 0.602594 0.035 Uiso 1 1 calc R U . . .
C17 C 0.6244(3) 0.5960(3) 0.51891(18) 0.0376(10) Uani 1 1 d . . . . .
C18 C 0.6316(4) 0.5172(3) 0.4906(2) 0.0550(14) Uani 1 1 d . . . . .
H18A H 0.696333 0.507637 0.480389 0.083 Uiso 1 1 calc R U . . .
H18B H 0.592696 0.518263 0.458473 0.083 Uiso 1 1 calc R U . . .
H18C H 0.610525 0.474255 0.514373 0.083 Uiso 1 1 calc R U . . .
C19 C 0.3723(3) 0.6849(2) 0.62062(14) 0.0234(8) Uani 1 1 d . . . . .
C20 C -0.1411(4) 0.8702(4) 0.8307(2) 0.0538(13) Uani 1 1 d . . . . .
H20A H -0.083487 0.891819 0.845750 0.081 Uiso 1 1 calc R U . . .
H20B H -0.155484 0.818824 0.847809 0.081 Uiso 1 1 calc R U . . .
H20C H -0.191942 0.908001 0.837068 0.081 Uiso 1 1 calc R U . . .
C21 C -0.1291(3) 0.8576(2) 0.77083(18) 0.0311(9) Uani 1 1 d . . . . .
H21 H -0.187122 0.832914 0.756274 0.037 Uiso 1 1 calc R U . . .
C22 C -0.1109(3) 0.9355(3) 0.7414(2) 0.0478(13) Uani 1 1 d . . . . .
H22A H -0.105978 0.924851 0.702999 0.072 Uiso 1 1 calc R U . . .
H22B H -0.052809 0.959153 0.754291 0.072 Uiso 1 1 calc R U . . .
H22C H -0.162209 0.972832 0.747938 0.072 Uiso 1 1 calc R U . . .
C23 C -0.1519(5) 0.5557(4) 0.7338(4) 0.089(3) Uani 1 1 d . . . . .
H23A H -0.109013 0.574895 0.706178 0.134 Uiso 1 1 calc R U . . .
H23B H -0.215794 0.568236 0.723251 0.134 Uiso 1 1 calc R U . . .
H23C H -0.145031 0.497630 0.737916 0.134 Uiso 1 1 calc R U . . .
C24 C -0.1303(3) 0.5961(3) 0.7855(2) 0.0487(13) Uani 1 1 d . . . . .
H24 H -0.067820 0.577486 0.797785 0.058 Uiso 1 1 calc R U . . .
C25 C -0.2009(5) 0.5763(4) 0.8291(4) 0.108(4) Uani 1 1 d . . . . .
H25A H -0.263862 0.583988 0.815153 0.162 Uiso 1 1 calc R U . . .
H25B H -0.191140 0.611693 0.859838 0.162 Uiso 1 1 calc R U . . .
H25C H -0.193126 0.520359 0.840305 0.162 Uiso 1 1 calc R U . . .
C26 C -0.0525(3) 0.7240(2) 0.76510(18) 0.0326(9) Uani 1 1 d D . . . .
C27 C 0.1229(3) 0.7351(2) 0.71672(16) 0.0285(9) Uani 1 1 d . . . . .
H27A H 0.165882 0.703168 0.694388 0.034 Uiso 1 1 calc R U . . .
H27B H 0.084011 0.767755 0.692402 0.034 Uiso 1 1 calc R U . . .
C28 C 0.1790(3) 0.7906(3) 0.75160(16) 0.0300(9) Uani 1 1 d D . . . .
C29 C 0.3305(3) 0.8518(2) 0.76466(16) 0.0253(8) Uani 1 1 d . . . . .
H29 H 0.311239 0.908836 0.759485 0.030 Uiso 1 1 calc R U . . .
C30 C 0.4314(2) 0.8355(2) 0.74786(15) 0.0221(8) Uani 1 1 d . . . . .
C31 C 0.3654(3) 0.8334(2) 0.82246(16) 0.0267(8) Uani 1 1 d . . . . .
H31 H 0.361803 0.881410 0.846341 0.032 Uiso 1 1 calc R U . . .
C32 C 0.4258(3) 0.7269(3) 0.89470(17) 0.0367(10) Uani 1 1 d . . . . .
H32A H 0.424854 0.765035 0.924990 0.044 Uiso 1 1 calc R U . . .
H32B H 0.421781 0.672167 0.909880 0.044 Uiso 1 1 calc R U . . .
C33 C 0.5179(3) 0.7349(2) 0.86646(16) 0.0274(8) Uani 1 1 d . . . . .
C34 C 0.5324(3) 0.7790(2) 0.82259(15) 0.0226(8) Uani 1 1 d . . . . .
C35 C 0.5931(3) 0.6886(3) 0.89385(17) 0.0310(9) Uani 1 1 d . . . . .
H35A H 0.654965 0.706690 0.881501 0.037 Uiso 1 1 calc R U . . .
H35B H 0.589378 0.695836 0.933067 0.037 Uiso 1 1 calc R U . . .
C36 C 0.6095(3) 0.5487(3) 0.91246(19) 0.0398(11) Uani 1 1 d . . . . .
C37 C 0.5925(4) 0.4666(3) 0.8931(2) 0.0464(12) Uani 1 1 d . . . . .
H37A H 0.552852 0.438057 0.918610 0.070 Uiso 1 1 calc R U . . .
H37B H 0.651737 0.438264 0.889463 0.070 Uiso 1 1 calc R U . . .
H37C H 0.561476 0.468803 0.858226 0.070 Uiso 1 1 calc R U . . .
C38 C 0.6266(3) 0.7918(2) 0.79497(15) 0.0239(8) Uani 1 1 d . . . . .
N9 N 0.2270(7) 1.0024(9) 0.8959(3) 0.187(6) Uani 1 1 d . U . . .
C39 C 0.1742(5) 0.9559(7) 0.9035(3) 0.097(3) Uani 1 1 d . U . . .
C40 C 0.1094(6) 0.8939(7) 0.9136(3) 0.108(3) Uani 1 1 d . U . . .
H40A H 0.121890 0.870277 0.948771 0.162 Uiso 1 1 calc R U . . .
H40B H 0.114957 0.852502 0.886044 0.162 Uiso 1 1 calc R U . . .
H40C H 0.046353 0.916055 0.913162 0.162 Uiso 1 1 calc R U . . .
N10 N 0.6073(7) 0.8537(4) 0.9648(3) 0.123(3) Uani 1 1 d . U . . .
C41 C 0.5975(5) 0.9021(3) 0.9333(2) 0.0650(17) Uani 1 1 d . U . . .
C42 C 0.5868(5) 0.9621(3) 0.8937(2) 0.0577(15) Uani 1 1 d . U . . .
H42A H 0.635055 0.955683 0.866398 0.087 Uiso 1 1 calc R U . . .
H42B H 0.592342 1.015105 0.910178 0.087 Uiso 1 1 calc R U . . .
H42C H 0.525509 0.956835 0.876995 0.087 Uiso 1 1 calc R U . . .
N11 N 0.0601(7) 0.4945(7) 0.9028(5) 0.167(5) Uani 1 1 d . U . . .
C43 C 0.0889(6) 0.5573(7) 0.9026(4) 0.106(3) Uani 1 1 d . U . . .
C44 C 0.1371(8) 0.6294(7) 0.9030(3) 0.122(4) Uani 1 1 d . U . . .
H44A H 0.094015 0.673604 0.896150 0.183 Uiso 1 1 calc R U . . .
H44B H 0.185041 0.628454 0.875218 0.183 Uiso 1 1 calc R U . . .
H44C H 0.166404 0.636850 0.938025 0.183 Uiso 1 1 calc R U . . .
O14 O 0.2074(3) 0.8496(2) 0.60518(15) 0.0540(9) Uani 1 1 d G . . . .
H14A H 0.180586 0.847900 0.574071 0.081 Uiso 1 1 d G U . . .
H14B H 0.162772 0.860197 0.627440 0.081 Uiso 1 1 d G U . . .
O13 O 0.0708(3) 0.9018(2) 0.66916(19) 0.0672(11) Uani 1 1 d G . . . .
H13C H 0.102978 0.935664 0.687989 0.101 Uiso 1 1 d G U . . .
H13D H 0.033219 0.931540 0.650546 0.101 Uiso 1 1 d G U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C7 1.769(4) . ?
S1 C8 1.813(4) . ?
S2 C11 1.797(4) . ?
S2 C13 1.812(4) . ?
S3 C26 1.760(4) . ?
S3 C27 1.804(4) . ?
S4 C31 1.798(4) . ?
S4 C32 1.816(4) . ?
O1 C9 1.225(5) . ?
O2 C12 1.195(5) . ?
O3 C19 1.258(5) . ?
O4 C19 1.246(5) . ?
O5 C16 1.451(5) . ?
O5 C17 1.333(5) . ?
O6 C17 1.213(6) . ?
O7 C28 1.244(5) . ?
O8 C30 1.200(5) . ?
O9 C38 1.246(5) . ?
O10 C38 1.256(5) . ?
O11 C35 1.467(5) . ?
O11 C36 1.327(5) . ?
O12 C36 1.215(6) . ?
N1 H1 0.8800 . ?
N1 C2 1.473(5) . ?
N1 C7 1.320(5) . ?
N2 H2 0.8800 . ?
N2 C5 1.475(5) . ?
N2 C7 1.325(5) . ?
N3 H3 0.8800 . ?
N3 C9 1.349(5) . ?
N3 C10 1.439(5) . ?
N4 C11 1.467(5) . ?
N4 C12 1.389(5) . ?
N4 C15 1.405(5) . ?
N5 H5A 0.8800 . ?
N5 C21 1.468(5) . ?
N5 C26 1.329(5) . ?
N6 H6 0.8800 . ?
N6 C24 1.474(6) . ?
N6 C26 1.315(5) . ?
N7 H7 0.8800 . ?
N7 C28 1.338(5) . ?
N7 C29 1.449(5) . ?
N8 C30 1.380(5) . ?
N8 C31 1.465(5) . ?
N8 C34 1.405(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.522(7) . ?
C2 H2A 1.0000 . ?
C2 C3 1.519(7) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C4 C5 1.519(6) . ?
C5 H5 1.0000 . ?
C5 C6 1.516(6) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.522(6) . ?
C10 H10 1.0000 . ?
C10 C11 1.551(6) . ?
C10 C12 1.549(6) . ?
C11 H11 1.0000 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.504(5) . ?
C14 C15 1.342(6) . ?
C14 C16 1.497(5) . ?
C15 C19 1.521(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.496(7) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20 C21 1.522(7) . ?
C21 H21 1.0000 . ?
C21 C22 1.516(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23 C24 1.492(9) . ?
C24 H24 1.0000 . ?
C24 C25 1.528(9) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.507(6) . ?
C29 H29 1.0000 . ?
C29 C30 1.537(5) . ?
C29 C31 1.561(5) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.510(6) . ?
C33 C34 1.337(6) . ?
C33 C35 1.497(6) . ?
C34 C38 1.537(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.474(7) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
N9 C39 1.103(12) . ?
C39 C40 1.417(13) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
N10 C41 1.138(8) . ?
C41 C42 1.417(8) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
N11 C43 1.128(12) . ?
C43 C44 1.388(12) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
O14 H14A 0.8697 . ?
O14 H14B 0.8693 . ?
O13 H13C 0.8701 . ?
O13 H13D 0.8698 . ?

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
C7 S1 C8 103.4(2) . . ?
C11 S2 C13 92.74(18) . . ?
C26 S3 C27 103.90(19) . . ?
C31 S4 C32 95.8(2) . . ?
C17 O5 C16 115.5(3) . . ?
C36 O11 C35 117.6(3) . . ?
C2 N1 H1 117.3 . . ?
C7 N1 H1 117.3 . . ?
C7 N1 C2 125.4(3) . . ?
C5 N2 H2 117.6 . . ?
C7 N2 H2 117.6 . . ?
C7 N2 C5 124.8(3) . . ?
C9 N3 H3 119.9 . . ?
C9 N3 C10 120.3(3) . . ?
C10 N3 H3 119.9 . . ?
C12 N4 C11 94.6(3) . . ?
C12 N4 C15 130.8(3) . . ?
C15 N4 C11 125.6(3) . . ?
C21 N5 H5A 117.1 . . ?
C26 N5 H5A 117.1 . . ?
C26 N5 C21 125.8(4) . . ?
C24 N6 H6 117.9 . . ?
C26 N6 H6 117.9 . . ?
C26 N6 C24 124.1(3) . . ?
C28 N7 H7 119.2 . . ?
C28 N7 C29 121.5(3) . . ?
C29 N7 H7 119.2 . . ?
C30 N8 C31 94.8(3) . . ?
C30 N8 C34 132.6(3) . . ?
C34 N8 C31 127.3(3) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C2 C1 107.0(4) . . ?
N1 C2 H2A 108.7 . . ?
N1 C2 C3 111.7(4) . . ?
C1 C2 H2A 108.7 . . ?
C3 C2 C1 112.0(4) . . ?
C3 C2 H2A 108.7 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C5 C4 H4C 109.5 . . ?
N2 C5 C4 109.1(3) . . ?
N2 C5 H5 108.0 . . ?
N2 C5 C6 110.7(4) . . ?
C4 C5 H5 108.0 . . ?
C6 C5 C4 112.8(4) . . ?
C6 C5 H5 108.0 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N1 C7 S1 119.1(3) . . ?
N1 C7 N2 124.3(4) . . ?
N2 C7 S1 116.6(3) . . ?
S1 C8 H8A 108.8 . . ?
S1 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
C9 C8 S1 113.9(3) . . ?
C9 C8 H8A 108.8 . . ?
C9 C8 H8B 108.8 . . ?
O1 C9 N3 124.1(4) . . ?
O1 C9 C8 121.4(4) . . ?
N3 C9 C8 114.5(4) . . ?
N3 C10 H10 110.9 . . ?
N3 C10 C11 120.1(4) . . ?
N3 C10 C12 116.3(3) . . ?
C11 C10 H10 110.9 . . ?
C12 C10 H10 110.9 . . ?
C12 C10 C11 85.3(3) . . ?
S2 C11 H11 113.1 . . ?
N4 C11 S2 110.8(3) . . ?
N4 C11 C10 87.9(3) . . ?
N4 C11 H11 113.1 . . ?
C10 C11 S2 116.3(3) . . ?
C10 C11 H11 113.1 . . ?
O2 C12 N4 132.9(4) . . ?
O2 C12 C10 136.3(4) . . ?
N4 C12 C10 90.8(3) . . ?
S2 C13 H13A 108.5 . . ?
S2 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
C14 C13 S2 115.2(3) . . ?
C14 C13 H13A 108.5 . . ?
C14 C13 H13B 108.5 . . ?
C15 C14 C13 123.6(4) . . ?
C15 C14 C16 122.4(4) . . ?
C16 C14 C13 114.1(3) . . ?
N4 C15 C19 114.9(3) . . ?
C14 C15 N4 119.7(3) . . ?
C14 C15 C19 125.4(3) . . ?
O5 C16 C14 105.3(3) . . ?
O5 C16 H16A 110.7 . . ?
O5 C16 H16B 110.7 . . ?
C14 C16 H16A 110.7 . . ?
C14 C16 H16B 110.7 . . ?
H16A C16 H16B 108.8 . . ?
O5 C17 C18 112.6(4) . . ?
O6 C17 O5 121.6(4) . . ?
O6 C17 C18 125.8(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O3 C19 C15 115.9(3) . . ?
O4 C19 O3 127.0(4) . . ?
O4 C19 C15 117.1(3) . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
N5 C21 C20 110.4(4) . . ?
N5 C21 H21 108.7 . . ?
N5 C21 C22 107.9(3) . . ?
C20 C21 H21 108.7 . . ?
C22 C21 C20 112.3(4) . . ?
C22 C21 H21 108.7 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
N6 C24 C23 111.0(5) . . ?
N6 C24 H24 108.3 . . ?
N6 C24 C25 108.3(4) . . ?
C23 C24 H24 108.3 . . ?
C23 C24 C25 112.5(6) . . ?
C25 C24 H24 108.3 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N5 C26 S3 120.3(3) . . ?
N6 C26 S3 116.6(3) . . ?
N6 C26 N5 123.0(4) . . ?
S3 C27 H27A 108.7 . . ?
S3 C27 H27B 108.7 . . ?
H27A C27 H27B 107.6 . . ?
C28 C27 S3 114.0(3) . . ?
C28 C27 H27A 108.7 . . ?
C28 C27 H27B 108.7 . . ?
O7 C28 N7 122.8(4) . . ?
O7 C28 C27 122.6(3) . . ?
N7 C28 C27 114.6(3) . . ?
N7 C29 H29 113.3 . . ?
N7 C29 C30 109.9(3) . . ?
N7 C29 C31 118.7(3) . . ?
C30 C29 H29 113.3 . . ?
C30 C29 C31 85.1(3) . . ?
C31 C29 H29 113.3 . . ?
O8 C30 N8 132.7(3) . . ?
O8 C30 C29 135.1(3) . . ?
N8 C30 C29 92.1(3) . . ?
S4 C31 H31 112.3 . . ?
N8 C31 S4 112.0(3) . . ?
N8 C31 C29 88.0(3) . . ?
N8 C31 H31 112.3 . . ?
C29 C31 S4 117.7(3) . . ?
C29 C31 H31 112.3 . . ?
S4 C32 H32A 108.2 . . ?
S4 C32 H32B 108.2 . . ?
H32A C32 H32B 107.4 . . ?
C33 C32 S4 116.3(3) . . ?
C33 C32 H32A 108.2 . . ?
C33 C32 H32B 108.2 . . ?
C34 C33 C32 124.8(4) . . ?
C34 C33 C35 123.1(4) . . ?
C35 C33 C32 112.1(3) . . ?
N8 C34 C38 114.6(3) . . ?
C33 C34 N8 119.5(3) . . ?
C33 C34 C38 125.7(3) . . ?
O11 C35 C33 105.6(3) . . ?
O11 C35 H35A 110.6 . . ?
O11 C35 H35B 110.6 . . ?
C33 C35 H35A 110.6 . . ?
C33 C35 H35B 110.6 . . ?
H35A C35 H35B 108.7 . . ?
O11 C36 C37 112.8(4) . . ?
O12 C36 O11 122.2(5) . . ?
O12 C36 C37 124.9(4) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O9 C38 O10 127.0(4) . . ?
O9 C38 C34 115.3(3) . . ?
O10 C38 C34 117.6(3) . . ?
N9 C39 C40 177.7(13) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N10 C41 C42 179.1(10) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N11 C43 C44 171.6(13) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
H14A O14 H14B 104.5 . . ?
H13C O13 H13D 104.5 . . ?

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
S1 C8 C9 O1 69.8(5) . . . . ?
S1 C8 C9 N3 -110.5(4) . . . . ?
S2 C13 C14 C15 28.0(5) . . . . ?
S2 C13 C14 C16 -150.7(3) . . . . ?
S3 C27 C28 O7 -48.8(5) . . . . ?
S3 C27 C28 N7 132.4(3) . . . . ?
S4 C32 C33 C34 24.7(6) . . . . ?
S4 C32 C33 C35 -156.3(3) . . . . ?
N3 C10 C11 S2 14.0(5) . . . . ?
N3 C10 C11 N4 126.2(4) . . . . ?
N3 C10 C12 O2 48.7(7) . . . . ?
N3 C10 C12 N4 -130.2(4) . . . . ?
N4 C15 C19 O3 33.8(5) . . . . ?
N4 C15 C19 O4 -145.7(3) . . . . ?
N7 C29 C30 O8 55.5(6) . . . . ?
N7 C29 C30 N8 -120.3(3) . . . . ?
N7 C29 C31 S4 -2.4(4) . . . . ?
N7 C29 C31 N8 111.5(3) . . . . ?
N8 C34 C38 O9 40.2(5) . . . . ?
N8 C34 C38 O10 -139.6(3) . . . . ?
C2 N1 C7 S1 -177.1(3) . . . . ?
C2 N1 C7 N2 2.5(7) . . . . ?
C5 N2 C7 S1 5.1(5) . . . . ?
C5 N2 C7 N1 -174.5(4) . . . . ?
C7 S1 C8 C9 -82.1(3) . . . . ?
C7 N1 C2 C1 -163.0(4) . . . . ?
C7 N1 C2 C3 74.1(5) . . . . ?
C7 N2 C5 C4 155.3(4) . . . . ?
C7 N2 C5 C6 -80.0(5) . . . . ?
C8 S1 C7 N1 25.9(4) . . . . ?
C8 S1 C7 N2 -153.8(3) . . . . ?
C9 N3 C10 C11 116.4(4) . . . . ?
C9 N3 C10 C12 -143.2(4) . . . . ?
C10 N3 C9 O1 -0.2(7) . . . . ?
C10 N3 C9 C8 -180.0(4) . . . . ?
C11 S2 C13 C14 -52.8(3) . . . . ?
C11 N4 C12 O2 -169.7(5) . . . . ?
C11 N4 C12 C10 9.4(3) . . . . ?
C11 N4 C15 C14 4.5(5) . . . . ?
C11 N4 C15 C19 -174.2(3) . . . . ?
C11 C10 C12 O2 170.1(5) . . . . ?
C11 C10 C12 N4 -8.9(3) . . . . ?
C12 N4 C11 S2 108.0(3) . . . . ?
C12 N4 C11 C10 -9.4(3) . . . . ?
C12 N4 C15 C14 -133.9(4) . . . . ?
C12 N4 C15 C19 47.4(5) . . . . ?
C12 C10 C11 S2 -103.8(3) . . . . ?
C12 C10 C11 N4 8.4(3) . . . . ?
C13 S2 C11 N4 57.1(3) . . . . ?
C13 S2 C11 C10 155.4(3) . . . . ?
C13 C14 C15 N4 3.3(6) . . . . ?
C13 C14 C15 C19 -178.2(4) . . . . ?
C13 C14 C16 O5 78.9(4) . . . . ?
C14 C15 C19 O3 -144.8(4) . . . . ?
C14 C15 C19 O4 35.7(6) . . . . ?
C15 N4 C11 S2 -41.7(4) . . . . ?
C15 N4 C11 C10 -159.1(3) . . . . ?
C15 N4 C12 O2 -22.4(7) . . . . ?
C15 N4 C12 C10 156.6(4) . . . . ?
C15 C14 C16 O5 -99.7(4) . . . . ?
C16 O5 C17 O6 -1.6(6) . . . . ?
C16 O5 C17 C18 179.0(4) . . . . ?
C16 C14 C15 N4 -178.2(3) . . . . ?
C16 C14 C15 C19 0.3(6) . . . . ?
C17 O5 C16 C14 -177.9(3) . . . . ?
C21 N5 C26 S3 -177.5(4) . . . . ?
C21 N5 C26 N6 1.8(8) . . . . ?
C24 N6 C26 S3 0.3(6) . . . . ?
C24 N6 C26 N5 -179.0(5) . . . . ?
C26 S3 C27 C28 84.9(3) . . . . ?
C26 N5 C21 C20 78.0(6) . . . . ?
C26 N5 C21 C22 -159.0(5) . . . . ?
C26 N6 C24 C23 -87.6(6) . . . . ?
C26 N6 C24 C25 148.4(6) . . . . ?
C27 S3 C26 N5 -17.4(5) . . . . ?
C27 S3 C26 N6 163.3(4) . . . . ?
C28 N7 C29 C30 172.3(3) . . . . ?
C28 N7 C29 C31 76.9(5) . . . . ?
C29 N7 C28 O7 -5.6(6) . . . . ?
C29 N7 C28 C27 173.2(3) . . . . ?
C30 N8 C31 S4 117.5(3) . . . . ?
C30 N8 C31 C29 -1.6(3) . . . . ?
C30 N8 C34 C33 -139.5(4) . . . . ?
C30 N8 C34 C38 44.0(5) . . . . ?
C30 C29 C31 S4 -112.4(3) . . . . ?
C30 C29 C31 N8 1.5(3) . . . . ?
C31 S4 C32 C33 -45.4(4) . . . . ?
C31 N8 C30 O8 -174.4(4) . . . . ?
C31 N8 C30 C29 1.7(3) . . . . ?
C31 N8 C34 C33 8.0(6) . . . . ?
C31 N8 C34 C38 -168.5(3) . . . . ?
C31 C29 C30 O8 174.3(5) . . . . ?
C31 C29 C30 N8 -1.6(3) . . . . ?
C32 S4 C31 N8 50.1(3) . . . . ?
C32 S4 C31 C29 149.8(3) . . . . ?
C32 C33 C34 N8 0.3(6) . . . . ?
C32 C33 C34 C38 176.4(4) . . . . ?
C32 C33 C35 O11 76.6(4) . . . . ?
C33 C34 C38 O9 -136.1(4) . . . . ?
C33 C34 C38 O10 44.2(5) . . . . ?
C34 N8 C30 O8 -19.8(7) . . . . ?
C34 N8 C30 C29 156.3(4) . . . . ?
C34 N8 C31 S4 -39.2(4) . . . . ?
C34 N8 C31 C29 -158.3(3) . . . . ?
C34 C33 C35 O11 -104.4(4) . . . . ?
C35 O11 C36 O12 -1.6(7) . . . . ?
C35 O11 C36 C37 -178.2(4) . . . . ?
C35 C33 C34 N8 -178.6(3) . . . . ?
C35 C33 C34 C38 -2.5(6) . . . . ?
C36 O11 C35 C33 -155.0(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_r20191027c1_sq
_database_code_depnum_ccdc_archive 'CCDC 2047386'
loop_
_audit_author_name
_audit_author_address
'Wanying Liu'
;Tianjin University
China
;
_audit_update_record             
;
2020-12-01 deposited with the CCDC.	2021-04-29 downloaded from the CCDC.
;
_audit_creation_date             2020-06-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H28 N4 O6 S2, C3 H8 O'
_chemical_formula_sum            'C22 H36 N4 O7 S2'
_chemical_formula_weight         532.67
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           78
_space_group_name_H-M_alt        'P 43'
_space_group_name_Hall           'P 4cw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x, z+3/4'
'y, -x, z+1/4'

_cell_length_a                   19.556(3)
_cell_length_b                   19.556(3)
_cell_length_c                   17.153(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6560(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    10443
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9304
_cell_measurement_theta_min      1.5780
_shelx_estimated_absorpt_T_max   0.976
_shelx_estimated_absorpt_T_min   0.961
_exptl_absorpt_coefficient_mu    0.201
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.079
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1059
_diffrn_reflns_av_unetI/netI     0.0828
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            56819
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.019
_diffrn_reflns_theta_max         25.019
_diffrn_reflns_theta_min         1.579
_diffrn_ambient_temperature      113.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Saturn 70 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.919
_reflns_Friedel_fraction_full    0.988
_reflns_Friedel_fraction_max     0.988
_reflns_number_gt                9174
_reflns_number_total             11493
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.512
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.076
_refine_ls_abs_structure_details 
;
 Flack x determined using 3015 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     686
_refine_ls_number_reflns         11493
_refine_ls_number_restraints     82
_refine_ls_R_factor_all          0.0977
_refine_ls_R_factor_gt           0.0790
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1248P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2008
_refine_ls_wR_factor_ref         0.2148
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O13-C40 = O14-C43 = O15-C46
 1.4 with sigma of 0.01
 C39-C40 = C40-C41 = C42-C43 = C43-C44 = C45-C46 = C46-C47
 1.54 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(O13) \\sim Ueq, Uanis(O14) \\sim Ueq, Uanis(O15) \\sim Ueq, Uanis(C39)
\\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C42) \\sim Ueq,
Uanis(C43) \\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C46)
\\sim Ueq, Uanis(C47) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
4. Others
 Fixed Sof: O14(0.5) H14(0.5) C42(0.5) H42A(0.5) H42B(0.5) H42C(0.5) C43(0.5)
 H43(0.5) C44(0.5) H44A(0.5) H44B(0.5) H44C(0.5) O15(0.5) H15(0.5) C45(0.5)
 H45A(0.5) H45B(0.5) H45C(0.5) C46(0.5) H46(0.5) C47(0.5) H47A(0.5) H47B(0.5)
 H47C(0.5)
5.a Ternary CH refined with riding coordinates:
 C2(H2A), C5(H5), C10(H10), C12(H12), C21(H21), C25(H25), C29(H29), C31(H31),
 C40(H40), C43(H43), C46(H46)
5.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C13(H13A,H13B), C17(H17A,H17B), C27(H27A,H27B), C32(H32A,H32B),
 C36(H36A,H36B)
5.c Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), N3(H3), N5(H5A), N6(H6), N7(H7)
5.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C3(H3A,H3B,H3C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C19(H19A,
 H19B,H19C), C20(H20A,H20B,H20C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C),
 C26(H26A,H26B,H26C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C41(H41A,H41B,
 H41C), C42(H42A,H42B,H42C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C47(H47A,
 H47B,H47C)
5.e Idealised tetrahedral OH refined as rotating group:
 O13(H13), O14(H14), O15(H15)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.37408(11) 0.56385(11) 0.20673(14) 0.0504(6) Uani 1 1 d . . . . .
S2 S 0.05213(10) 0.58702(9) 0.25116(11) 0.0365(4) Uani 1 1 d . . . . .
S3 S 0.71722(12) 0.17504(12) 0.10897(13) 0.0501(6) Uani 1 1 d . . . . .
S4 S 0.52812(11) 0.06391(9) 0.24934(11) 0.0378(5) Uani 1 1 d . . . . .
O1 O 0.2429(3) 0.5613(4) 0.3181(4) 0.0602(18) Uani 1 1 d . . . . .
O2 O 0.1013(3) 0.3696(3) 0.2027(4) 0.0449(13) Uani 1 1 d . . . . .
O3 O -0.0393(3) 0.3319(3) 0.2968(3) 0.0413(13) Uani 1 1 d . . . . .
O4 O -0.1042(3) 0.3695(3) 0.1987(3) 0.0432(13) Uani 1 1 d . . . . .
O5 O -0.1605(3) 0.5422(3) 0.1883(4) 0.0608(17) Uani 1 1 d . . . . .
O6 O -0.2661(4) 0.5038(6) 0.1946(5) 0.113(4) Uani 1 1 d . . . . .
O7 O 0.7021(3) 0.0925(3) 0.2748(3) 0.0576(17) Uani 1 1 d . . . . .
O8 O 0.6075(3) -0.1442(3) 0.2077(5) 0.0655(19) Uani 1 1 d . . . . .
O9 O 0.4838(2) -0.1997(2) 0.3108(3) 0.0353(12) Uani 1 1 d . . . . .
O10 O 0.4130(3) -0.1756(3) 0.2116(3) 0.0459(14) Uani 1 1 d . . . . .
O11 O 0.3243(3) -0.0193(3) 0.2006(3) 0.0489(14) Uani 1 1 d . . . . .
O12 O 0.2182(4) -0.0477(5) 0.2365(5) 0.087(2) Uani 1 1 d . . . . .
N1 N 0.3464(3) 0.6573(3) 0.3139(4) 0.0440(17) Uani 1 1 d . . . . .
H1 H 0.309336 0.631939 0.317287 0.053 Uiso 1 1 calc R . . . .
N2 N 0.4534(3) 0.6657(3) 0.2571(3) 0.0328(13) Uani 1 1 d . . . . .
H2 H 0.463762 0.699254 0.289196 0.039 Uiso 1 1 calc R . . . .
N3 N 0.1880(3) 0.5069(3) 0.2212(4) 0.0335(14) Uani 1 1 d . . . . .
H3 H 0.183351 0.499826 0.170855 0.040 Uiso 1 1 calc R . . . .
N4 N 0.0385(3) 0.4515(3) 0.2761(3) 0.0353(14) Uani 1 1 d . . . . .
N5 N 0.7942(3) 0.2834(3) 0.1424(4) 0.0355(14) Uani 1 1 d . . . . .
H5A H 0.813753 0.311653 0.175544 0.043 Uiso 1 1 calc R . . . .
N6 N 0.7756(3) 0.2095(3) 0.2442(4) 0.0415(16) Uani 1 1 d . . . . .
H6 H 0.758493 0.170148 0.259520 0.050 Uiso 1 1 calc R . . . .
N7 N 0.6692(3) 0.0035(3) 0.2014(4) 0.0370(15) Uani 1 1 d . . . . .
H7 H 0.665652 -0.015203 0.154962 0.044 Uiso 1 1 calc R . . . .
N8 N 0.5404(3) -0.0697(3) 0.2829(3) 0.0297(13) Uani 1 1 d . . . . .
C1 C 0.4947(5) 0.6889(5) 0.1234(5) 0.058(2) Uani 1 1 d . . . . .
H1A H 0.448766 0.680724 0.102601 0.086 Uiso 1 1 calc GR . . . .
H1B H 0.528861 0.676120 0.084220 0.086 Uiso 1 1 calc GR . . . .
H1C H 0.499793 0.737419 0.136390 0.086 Uiso 1 1 calc GR . . . .
C2 C 0.5052(4) 0.6457(4) 0.1969(5) 0.0370(17) Uani 1 1 d . . . . .
H2A H 0.499440 0.596255 0.183736 0.044 Uiso 1 1 calc R . . . .
C3 C 0.5762(4) 0.6572(5) 0.2310(6) 0.059(3) Uani 1 1 d . . . . .
H3A H 0.583234 0.706098 0.240376 0.088 Uiso 1 1 calc GR . . . .
H3B H 0.610813 0.640508 0.194293 0.088 Uiso 1 1 calc GR . . . .
H3C H 0.580352 0.632222 0.280368 0.088 Uiso 1 1 calc GR . . . .
C4 C 0.3933(4) 0.6361(4) 0.2650(4) 0.0347(17) Uani 1 1 d . . . . .
C5 C 0.3481(4) 0.7189(4) 0.3643(5) 0.044(2) Uani 1 1 d . . . . .
H5 H 0.381205 0.752468 0.341792 0.053 Uiso 1 1 calc R . . . .
C6 C 0.2776(5) 0.7506(5) 0.3649(6) 0.052(2) Uani 1 1 d . . . . .
H6A H 0.265859 0.765991 0.312239 0.078 Uiso 1 1 calc GR . . . .
H6B H 0.277240 0.789806 0.400549 0.078 Uiso 1 1 calc GR . . . .
H6C H 0.244140 0.716671 0.382448 0.078 Uiso 1 1 calc GR . . . .
C7 C 0.3723(4) 0.6981(5) 0.4440(5) 0.053(2) Uani 1 1 d . . . . .
H7A H 0.342522 0.662065 0.464559 0.080 Uiso 1 1 calc GR . . . .
H7B H 0.370984 0.737744 0.478935 0.080 Uiso 1 1 calc GR . . . .
H7C H 0.419322 0.680928 0.440577 0.080 Uiso 1 1 calc GR . . . .
C8 C 0.2836(4) 0.5785(5) 0.1878(5) 0.047(2) Uani 1 1 d . . . . .
H8A H 0.275274 0.628342 0.185244 0.056 Uiso 1 1 calc R . . . .
H8B H 0.271927 0.558853 0.136297 0.056 Uiso 1 1 calc R . . . .
C9 C 0.2371(4) 0.5478(4) 0.2485(5) 0.046(2) Uani 1 1 d . . . . .
C10 C 0.1429(4) 0.4747(4) 0.2761(5) 0.0378(17) Uani 1 1 d . . . . .
H10 H 0.169048 0.456104 0.321490 0.045 Uiso 1 1 calc R . . . .
C11 C 0.0948(4) 0.4196(4) 0.2416(4) 0.0325(16) Uani 1 1 d . . . . .
C12 C 0.0780(4) 0.5123(4) 0.3036(4) 0.0341(17) Uani 1 1 d . . . . .
H12 H 0.076165 0.518425 0.361396 0.041 Uiso 1 1 calc R . . . .
C13 C -0.0365(4) 0.5774(4) 0.2789(5) 0.0395(18) Uani 1 1 d . . . . .
H13A H -0.040876 0.589587 0.334708 0.047 Uiso 1 1 calc R . . . .
H13B H -0.063880 0.610764 0.248804 0.047 Uiso 1 1 calc R . . . .
C14 C -0.0676(4) 0.5068(4) 0.2671(4) 0.0393(18) Uani 1 1 d . . . . .
C15 C -0.0317(4) 0.4490(4) 0.2633(4) 0.0320(16) Uani 1 1 d . . . . .
C16 C -0.0614(4) 0.3768(4) 0.2521(4) 0.0325(16) Uani 1 1 d . . . . .
C17 C -0.1434(4) 0.5083(5) 0.2614(5) 0.051(2) Uani 1 1 d . . . . .
H17A H -0.162006 0.461211 0.261930 0.061 Uiso 1 1 calc R . . . .
H17B H -0.163076 0.533749 0.305982 0.061 Uiso 1 1 calc R . . . .
C18 C -0.2233(5) 0.5391(6) 0.1616(7) 0.065(3) Uani 1 1 d . . . . .
C19 C -0.2332(6) 0.5763(7) 0.0875(7) 0.077(3) Uani 1 1 d . . . . .
H19A H -0.216652 0.548262 0.044106 0.116 Uiso 1 1 calc GR . . . .
H19B H -0.207639 0.619410 0.089039 0.116 Uiso 1 1 calc GR . . . .
H19C H -0.281964 0.586065 0.080190 0.116 Uiso 1 1 calc GR . . . .
C20 C 0.7843(4) 0.3786(4) 0.0529(6) 0.046(2) Uani 1 1 d . . . . .
H20A H 0.738645 0.390651 0.071876 0.069 Uiso 1 1 calc GR . . . .
H20B H 0.789126 0.393198 -0.001496 0.069 Uiso 1 1 calc GR . . . .
H20C H 0.818938 0.401594 0.084861 0.069 Uiso 1 1 calc GR . . . .
C21 C 0.7939(4) 0.3038(4) 0.0581(5) 0.0398(18) Uani 1 1 d . . . . .
H21 H 0.754598 0.280747 0.031572 0.048 Uiso 1 1 calc R . . . .
C22 C 0.8596(4) 0.2789(5) 0.0217(5) 0.049(2) Uani 1 1 d . . . . .
H22A H 0.898524 0.295907 0.051928 0.073 Uiso 1 1 calc GR . . . .
H22B H 0.862731 0.295817 -0.031971 0.073 Uiso 1 1 calc GR . . . .
H22C H 0.860104 0.228782 0.021453 0.073 Uiso 1 1 calc GR . . . .
C23 C 0.7675(4) 0.2269(4) 0.1710(5) 0.045(2) Uani 1 1 d . . . . .
C24 C 0.7635(6) 0.3105(6) 0.3272(8) 0.081(4) Uani 1 1 d . . . . .
H24A H 0.748606 0.335774 0.280848 0.121 Uiso 1 1 calc GR . . . .
H24B H 0.788151 0.341445 0.362271 0.121 Uiso 1 1 calc GR . . . .
H24C H 0.723534 0.291747 0.354112 0.121 Uiso 1 1 calc GR . . . .
C25 C 0.8113(5) 0.2515(5) 0.3023(5) 0.052(2) Uani 1 1 d . . . . .
H25 H 0.853207 0.271409 0.277741 0.063 Uiso 1 1 calc R . . . .
C26 C 0.8334(8) 0.2041(7) 0.3701(7) 0.090(4) Uani 1 1 d . . . . .
H26A H 0.793021 0.181907 0.392458 0.135 Uiso 1 1 calc GR . . . .
H26B H 0.856356 0.231266 0.410440 0.135 Uiso 1 1 calc GR . . . .
H26C H 0.864964 0.169208 0.350424 0.135 Uiso 1 1 calc GR . . . .
C27 C 0.7386(5) 0.0885(4) 0.1402(5) 0.049(2) Uani 1 1 d . . . . .
H27A H 0.729613 0.057014 0.096113 0.059 Uiso 1 1 calc R . . . .
H27B H 0.788298 0.086757 0.151082 0.059 Uiso 1 1 calc R . . . .
C28 C 0.7016(4) 0.0621(4) 0.2100(5) 0.0440(19) Uani 1 1 d . . . . .
C29 C 0.6392(4) -0.0301(4) 0.2688(5) 0.0385(18) Uani 1 1 d . . . . .
H29 H 0.673608 -0.039852 0.310448 0.046 Uiso 1 1 calc R . . . .
C30 C 0.5975(4) -0.0943(4) 0.2457(5) 0.0386(18) Uani 1 1 d . . . . .
C31 C 0.5709(4) -0.0029(3) 0.3022(5) 0.0342(17) Uani 1 1 d . . . . .
H31 H 0.572854 0.005968 0.359610 0.041 Uiso 1 1 calc R . . . .
C32 C 0.4432(4) 0.0419(4) 0.2819(5) 0.0435(19) Uani 1 1 d . . . . .
H32A H 0.438497 0.055359 0.337243 0.052 Uiso 1 1 calc R . . . .
H32B H 0.409709 0.068944 0.251487 0.052 Uiso 1 1 calc R . . . .
C33 C 0.4251(4) -0.0336(4) 0.2742(4) 0.0360(17) Uani 1 1 d . . . . .
C34 C 0.4705(4) -0.0843(4) 0.2725(4) 0.0321(16) Uani 1 1 d . . . . .
C35 C 0.4538(4) -0.1605(4) 0.2629(5) 0.0342(17) Uani 1 1 d . . . . .
C36 C 0.3495(4) -0.0470(5) 0.2736(5) 0.048(2) Uani 1 1 d . . . . .
H36A H 0.340260 -0.096707 0.276611 0.058 Uiso 1 1 calc R . . . .
H36B H 0.327092 -0.024222 0.318359 0.058 Uiso 1 1 calc R . . . .
C37 C 0.2561(5) -0.0233(5) 0.1888(7) 0.061(3) Uani 1 1 d . . . . .
C38 C 0.2357(6) 0.0077(7) 0.1129(7) 0.074(3) Uani 1 1 d . . . . .
H38A H 0.245577 -0.024488 0.070609 0.112 Uiso 1 1 calc GR . . . .
H38B H 0.261405 0.050059 0.104596 0.112 Uiso 1 1 calc GR . . . .
H38C H 0.186616 0.017824 0.113720 0.112 Uiso 1 1 calc GR . . . .
O13 O 0.3098(4) 0.7368(3) 0.1598(4) 0.0663(19) Uani 1 1 d D U . . .
H13 H 0.340233 0.761120 0.180472 0.099 Uiso 1 1 calc GR . . . .
C39 C 0.2039(6) 0.7316(7) 0.0974(9) 0.103(5) Uani 1 1 d D U . . .
H39A H 0.222116 0.691553 0.070045 0.154 Uiso 1 1 calc GR . . . .
H39B H 0.173011 0.756703 0.062774 0.154 Uiso 1 1 calc GR . . . .
H39C H 0.178835 0.716664 0.143868 0.154 Uiso 1 1 calc GR . . . .
C40 C 0.2632(5) 0.7784(5) 0.1219(7) 0.080(3) Uani 1 1 d D U . . .
H40 H 0.246116 0.814378 0.158440 0.096 Uiso 1 1 calc R . . . .
C41 C 0.2968(8) 0.8112(9) 0.0530(8) 0.122(6) Uani 1 1 d D U . . .
H41A H 0.337776 0.835862 0.070187 0.182 Uiso 1 1 calc GR . . . .
H41B H 0.264918 0.843332 0.028572 0.182 Uiso 1 1 calc GR . . . .
H41C H 0.309803 0.775910 0.015277 0.182 Uiso 1 1 calc GR . . . .
O14 O -0.0322(8) 0.1956(7) 0.2497(10) 0.082(5) Uani 0.5 1 d D U P . .
H14 H -0.029034 0.236876 0.262703 0.123 Uiso 0.5 1 calc GR . P . .
C42 C 0.0752(8) 0.1818(12) 0.1839(13) 0.066(6) Uani 0.5 1 d D U P . .
H42A H 0.091041 0.213254 0.224568 0.099 Uiso 0.5 1 calc GR . P . .
H42B H 0.096148 0.194236 0.134013 0.099 Uiso 0.5 1 calc GR . P . .
H42C H 0.088143 0.134950 0.197671 0.099 Uiso 0.5 1 calc GR . P . .
C43 C -0.0035(8) 0.1866(9) 0.1769(9) 0.064(5) Uani 0.5 1 d D U P . .
H43 H -0.014979 0.227355 0.144150 0.077 Uiso 0.5 1 calc R . P . .
C44 C -0.0265(15) 0.1227(12) 0.1336(15) 0.096(8) Uani 0.5 1 d D U P . .
H44A H -0.007611 0.082182 0.159422 0.144 Uiso 0.5 1 calc GR . P . .
H44B H -0.010141 0.124585 0.079679 0.144 Uiso 0.5 1 calc GR . P . .
H44C H -0.076544 0.120214 0.133975 0.144 Uiso 0.5 1 calc GR . P . .
O15 O 0.5871(8) 0.4775(9) 0.1664(11) 0.093(5) Uani 0.5 1 d D U P . .
H15 H 0.616358 0.469862 0.131628 0.140 Uiso 0.5 1 calc GR . P . .
C45 C 0.4924(10) 0.4085(16) 0.182(2) 0.109(9) Uani 0.5 1 d D U P . .
H45A H 0.469472 0.452580 0.189357 0.164 Uiso 0.5 1 calc GR . P . .
H45B H 0.471631 0.374171 0.215943 0.164 Uiso 0.5 1 calc GR . P . .
H45C H 0.487324 0.394172 0.127263 0.164 Uiso 0.5 1 calc GR . P . .
C46 C 0.5677(9) 0.4157(9) 0.2011(14) 0.079(6) Uani 0.5 1 d D U P . .
H46 H 0.576179 0.415527 0.258629 0.095 Uiso 0.5 1 calc R . P . .
C47 C 0.6032(15) 0.3566(14) 0.1603(17) 0.124(11) Uani 0.5 1 d D U P . .
H47A H 0.624918 0.373092 0.112403 0.185 Uiso 0.5 1 calc GR . P . .
H47B H 0.569542 0.321243 0.147387 0.185 Uiso 0.5 1 calc GR . P . .
H47C H 0.638134 0.337220 0.194893 0.185 Uiso 0.5 1 calc GR . P . .


_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 C4 1.772(7) . ?
S1 C8 1.821(9) . ?
S2 C12 1.789(8) . ?
S2 C13 1.807(8) . ?
S3 C23 1.770(8) . ?
S3 C27 1.824(9) . ?
S4 C31 1.796(7) . ?
S4 C32 1.804(8) . ?
O1 C9 1.228(10) . ?
O2 C11 1.190(9) . ?
O3 C16 1.243(9) . ?
O4 C16 1.251(9) . ?
O5 C17 1.457(11) . ?
O5 C18 1.313(11) . ?
O6 C18 1.223(14) . ?
O7 C28 1.259(10) . ?
O8 C30 1.190(10) . ?
O9 C35 1.267(9) . ?
O10 C35 1.224(9) . ?
O11 C36 1.451(10) . ?
O11 C37 1.350(11) . ?
O12 C37 1.204(13) . ?
N1 H1 0.8800 . ?
N1 C4 1.312(10) . ?
N1 C5 1.481(10) . ?
N2 H2 0.8800 . ?
N2 C2 1.499(10) . ?
N2 C4 1.316(9) . ?
N3 H3 0.8800 . ?
N3 C9 1.335(10) . ?
N3 C10 1.435(10) . ?
N4 C11 1.398(10) . ?
N4 C12 1.494(9) . ?
N4 C15 1.391(9) . ?
N5 H5A 0.8800 . ?
N5 C21 1.501(10) . ?
N5 C23 1.316(10) . ?
N6 H6 0.8800 . ?
N6 C23 1.310(10) . ?
N6 C25 1.468(10) . ?
N7 H7 0.8800 . ?
N7 C28 1.318(9) . ?
N7 C29 1.453(10) . ?
N8 C30 1.374(10) . ?
N8 C31 1.474(9) . ?
N8 C34 1.407(9) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.531(12) . ?
C2 H2A 1.0000 . ?
C2 C3 1.524(11) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C5 H5 1.0000 . ?
C5 C6 1.511(12) . ?
C5 C7 1.504(13) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.506(11) . ?
C10 H10 1.0000 . ?
C10 C11 1.547(10) . ?
C10 C12 1.541(11) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.523(11) . ?
C14 C15 1.331(11) . ?
C14 C17 1.487(11) . ?
C15 C16 1.538(10) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.478(16) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20 C21 1.478(11) . ?
C21 H21 1.0000 . ?
C21 C22 1.508(12) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24 C25 1.545(15) . ?
C25 H25 1.0000 . ?
C25 C26 1.549(14) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.492(12) . ?
C29 H29 1.0000 . ?
C29 C30 1.549(10) . ?
C29 C31 1.548(11) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.523(11) . ?
C33 C34 1.333(10) . ?
C33 C36 1.501(11) . ?
C34 C35 1.534(10) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.489(15) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
O13 H13 0.8400 . ?
O13 C40 1.383(10) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C39 C40 1.535(11) . ?
C40 H40 1.0000 . ?
C40 C41 1.497(12) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
O14 H14 0.8400 . ?
O14 C43 1.380(13) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C42 C43 1.546(13) . ?
C43 H43 1.0000 . ?
C43 C44 1.521(13) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
O15 H15 0.8400 . ?
O15 C46 1.400(13) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C45 C46 1.517(13) . ?
C46 H46 1.0000 . ?
C46 C47 1.519(14) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 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
C4 S1 C8 100.5(4) . . ?
C12 S2 C13 93.1(4) . . ?
C23 S3 C27 103.2(4) . . ?
C31 S4 C32 95.7(4) . . ?
C18 O5 C17 119.5(8) . . ?
C37 O11 C36 116.3(7) . . ?
C4 N1 H1 116.1 . . ?
C4 N1 C5 127.9(6) . . ?
C5 N1 H1 116.1 . . ?
C2 N2 H2 118.0 . . ?
C4 N2 H2 118.0 . . ?
C4 N2 C2 124.0(6) . . ?
C9 N3 H3 120.8 . . ?
C9 N3 C10 118.5(7) . . ?
C10 N3 H3 120.8 . . ?
C11 N4 C12 94.6(5) . . ?
C15 N4 C11 134.0(6) . . ?
C15 N4 C12 126.0(6) . . ?
C21 N5 H5A 117.2 . . ?
C23 N5 H5A 117.2 . . ?
C23 N5 C21 125.5(6) . . ?
C23 N6 H6 117.9 . . ?
C23 N6 C25 124.2(7) . . ?
C25 N6 H6 117.9 . . ?
C28 N7 H7 120.1 . . ?
C28 N7 C29 119.9(7) . . ?
C29 N7 H7 120.1 . . ?
C30 N8 C31 95.0(6) . . ?
C30 N8 C34 131.2(6) . . ?
C34 N8 C31 127.0(6) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N2 C2 C1 109.5(6) . . ?
N2 C2 H2A 109.4 . . ?
N2 C2 C3 108.3(6) . . ?
C1 C2 H2A 109.4 . . ?
C3 C2 C1 110.9(7) . . ?
C3 C2 H2A 109.4 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 S1 117.7(6) . . ?
N1 C4 N2 123.5(7) . . ?
N2 C4 S1 118.8(5) . . ?
N1 C5 H5 108.9 . . ?
N1 C5 C6 108.5(7) . . ?
N1 C5 C7 108.5(7) . . ?
C6 C5 H5 108.9 . . ?
C7 C5 H5 108.9 . . ?
C7 C5 C6 113.1(7) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
S1 C8 H8A 108.8 . . ?
S1 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
C9 C8 S1 113.6(7) . . ?
C9 C8 H8A 108.8 . . ?
C9 C8 H8B 108.8 . . ?
O1 C9 N3 122.3(7) . . ?
O1 C9 C8 122.1(7) . . ?
N3 C9 C8 115.6(8) . . ?
N3 C10 H10 110.9 . . ?
N3 C10 C11 115.4(6) . . ?
N3 C10 C12 119.8(6) . . ?
C11 C10 H10 110.9 . . ?
C12 C10 H10 110.9 . . ?
C12 C10 C11 87.0(5) . . ?
O2 C11 N4 133.4(7) . . ?
O2 C11 C10 136.2(7) . . ?
N4 C11 C10 90.4(6) . . ?
S2 C12 H12 113.0 . . ?
N4 C12 S2 110.2(5) . . ?
N4 C12 C10 87.1(5) . . ?
N4 C12 H12 113.0 . . ?
C10 C12 S2 118.0(5) . . ?
C10 C12 H12 113.0 . . ?
S2 C13 H13A 108.2 . . ?
S2 C13 H13B 108.2 . . ?
H13A C13 H13B 107.4 . . ?
C14 C13 S2 116.3(5) . . ?
C14 C13 H13A 108.2 . . ?
C14 C13 H13B 108.2 . . ?
C15 C14 C13 124.5(7) . . ?
C15 C14 C17 122.7(7) . . ?
C17 C14 C13 112.9(7) . . ?
N4 C15 C16 115.1(6) . . ?
C14 C15 N4 118.8(6) . . ?
C14 C15 C16 125.9(6) . . ?
O3 C16 O4 127.1(7) . . ?
O3 C16 C15 116.2(6) . . ?
O4 C16 C15 116.7(6) . . ?
O5 C17 C14 107.1(7) . . ?
O5 C17 H17A 110.3 . . ?
O5 C17 H17B 110.3 . . ?
C14 C17 H17A 110.3 . . ?
C14 C17 H17B 110.3 . . ?
H17A C17 H17B 108.6 . . ?
O5 C18 C19 113.6(10) . . ?
O6 C18 O5 120.4(11) . . ?
O6 C18 C19 125.9(10) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
N5 C21 H21 108.7 . . ?
N5 C21 C22 108.1(6) . . ?
C20 C21 N5 108.7(7) . . ?
C20 C21 H21 108.7 . . ?
C20 C21 C22 113.7(7) . . ?
C22 C21 H21 108.7 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N5 C23 S3 118.5(6) . . ?
N6 C23 S3 119.6(6) . . ?
N6 C23 N5 121.9(7) . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
N6 C25 C24 108.5(8) . . ?
N6 C25 H25 108.7 . . ?
N6 C25 C26 108.0(7) . . ?
C24 C25 H25 108.7 . . ?
C24 C25 C26 114.1(10) . . ?
C26 C25 H25 108.7 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
S3 C27 H27A 108.2 . . ?
S3 C27 H27B 108.2 . . ?
H27A C27 H27B 107.3 . . ?
C28 C27 S3 116.4(6) . . ?
C28 C27 H27A 108.2 . . ?
C28 C27 H27B 108.2 . . ?
O7 C28 N7 120.8(7) . . ?
O7 C28 C27 122.8(7) . . ?
N7 C28 C27 116.3(7) . . ?
N7 C29 H29 112.5 . . ?
N7 C29 C30 112.1(6) . . ?
N7 C29 C31 119.1(6) . . ?
C30 C29 H29 112.5 . . ?
C31 C29 H29 112.5 . . ?
C31 C29 C30 85.4(5) . . ?
O8 C30 N8 132.5(7) . . ?
O8 C30 C29 136.0(7) . . ?
N8 C30 C29 91.4(6) . . ?
S4 C31 H31 113.0 . . ?
N8 C31 S4 110.0(5) . . ?
N8 C31 C29 87.7(5) . . ?
N8 C31 H31 113.0 . . ?
C29 C31 S4 117.7(5) . . ?
C29 C31 H31 113.0 . . ?
S4 C32 H32A 108.6 . . ?
S4 C32 H32B 108.6 . . ?
H32A C32 H32B 107.6 . . ?
C33 C32 S4 114.8(6) . . ?
C33 C32 H32A 108.6 . . ?
C33 C32 H32B 108.6 . . ?
C34 C33 C32 124.6(7) . . ?
C34 C33 C36 121.7(7) . . ?
C36 C33 C32 113.5(7) . . ?
N8 C34 C35 114.7(6) . . ?
C33 C34 N8 119.5(6) . . ?
C33 C34 C35 125.8(7) . . ?
O9 C35 C34 114.8(6) . . ?
O10 C35 O9 128.4(7) . . ?
O10 C35 C34 116.7(7) . . ?
O11 C36 C33 106.0(6) . . ?
O11 C36 H36A 110.5 . . ?
O11 C36 H36B 110.5 . . ?
C33 C36 H36A 110.5 . . ?
C33 C36 H36B 110.5 . . ?
H36A C36 H36B 108.7 . . ?
O11 C37 C38 111.9(9) . . ?
O12 C37 O11 121.9(10) . . ?
O12 C37 C38 126.1(9) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 O13 H13 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
C40 C39 H39C 109.5 . . ?
O13 C40 C39 106.0(9) . . ?
O13 C40 H40 109.8 . . ?
O13 C40 C41 109.5(11) . . ?
C39 C40 H40 109.8 . . ?
C41 C40 C39 111.8(11) . . ?
C41 C40 H40 109.8 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 O14 H14 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C43 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
C43 C42 H42C 109.5 . . ?
O14 C43 C42 109.9(15) . . ?
O14 C43 H43 108.4 . . ?
O14 C43 C44 115.2(17) . . ?
C42 C43 H43 108.4 . . ?
C44 C43 C42 106.4(17) . . ?
C44 C43 H43 108.4 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 O15 H15 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C46 C45 H45A 109.5 . . ?
C46 C45 H45B 109.5 . . ?
C46 C45 H45C 109.5 . . ?
O15 C46 C45 104(2) . . ?
O15 C46 H46 112.1 . . ?
O15 C46 C47 110(2) . . ?
C45 C46 H46 112.1 . . ?
C45 C46 C47 105.8(19) . . ?
C47 C46 H46 112.1 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 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
_geom_hbond_publ_flag
N1 H1 O1 0.88 1.90 2.762(8) 167.3 . yes
N2 H2 O9 0.88 2.05 2.851(7) 151.2 1_565 yes
N3 H3 O9 0.88 1.94 2.799(8) 164.6 3_554 yes
N5 H5A O4 0.88 2.00 2.777(8) 146.2 1_655 yes
N6 H6 O7 0.88 1.89 2.753(8) 164.6 . yes
N7 H7 O3 0.88 1.91 2.782(9) 168.0 3_654 yes
C3 H3C S1 0.98 3.04 3.927(10) 150.4 4_565 yes
C5 H5 O9 1.00 2.28 3.228(9) 158.6 1_565 yes
C8 H8A O13 0.99 2.27 3.176(11) 151.8 . yes
C8 H8B O9 0.99 2.41 3.297(9) 148.2 3_554 yes
C12 H12 S4 1.00 2.55 3.461(8) 151.9 4_565 yes
C13 H13A O11 0.99 2.64 3.534(10) 150.2 4_565 yes
C17 H17A O4 0.99 2.38 3.020(11) 121.5 . yes
C20 H20C O4 0.98 2.54 3.322(10) 136.4 1_655 yes
C21 H21 S3 1.00 2.56 3.058(8) 110.3 . yes
C24 H24B O8 0.98 2.33 3.292(12) 167.3 4_665 yes
C25 H25 O3 1.00 2.43 3.319(10) 147.1 1_655 yes
C25 H25 O4 1.00 2.49 3.348(10) 143.4 1_655 yes
C27 H27A O3 0.99 2.39 3.272(10) 148.2 3_654 yes
C31 H31 S2 1.00 2.70 3.560(8) 144.9 4 yes
C32 H32A O4 0.99 2.53 3.428(10) 151.1 4 yes
C36 H36A O10 0.99 2.38 3.000(11) 120.3 . yes
O13 H13 O10 0.84 1.96 2.792(8) 170.6 1_565 yes
C45 H45A S1 0.98 2.88 3.84(3) 166.8 . yes

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
S1 C8 C9 O1 55.3(11) . . . . ?
S1 C8 C9 N3 -126.7(7) . . . . ?
S2 C13 C14 C15 23.1(11) . . . . ?
S2 C13 C14 C17 -157.9(6) . . . . ?
S3 C27 C28 O7 -56.3(12) . . . . ?
S3 C27 C28 N7 125.5(7) . . . . ?
S4 C32 C33 C34 24.2(10) . . . . ?
S4 C32 C33 C36 -159.2(6) . . . . ?
N3 C10 C11 O2 52.6(12) . . . . ?
N3 C10 C11 N4 -128.5(6) . . . . ?
N3 C10 C12 S2 12.7(9) . . . . ?
N3 C10 C12 N4 124.1(7) . . . . ?
N4 C15 C16 O3 42.2(9) . . . . ?
N4 C15 C16 O4 -136.8(7) . . . . ?
N7 C29 C30 O8 51.5(13) . . . . ?
N7 C29 C30 N8 -124.9(7) . . . . ?
N7 C29 C31 S4 6.1(9) . . . . ?
N7 C29 C31 N8 117.6(7) . . . . ?
N8 C34 C35 O9 45.0(9) . . . . ?
N8 C34 C35 O10 -136.2(7) . . . . ?
C2 N2 C4 S1 5.3(10) . . . . ?
C2 N2 C4 N1 -174.7(7) . . . . ?
C4 S1 C8 C9 -88.9(7) . . . . ?
C4 N1 C5 C6 140.6(8) . . . . ?
C4 N1 C5 C7 -96.2(9) . . . . ?
C4 N2 C2 C1 91.5(9) . . . . ?
C4 N2 C2 C3 -147.4(8) . . . . ?
C5 N1 C4 S1 -175.1(7) . . . . ?
C5 N1 C4 N2 4.8(13) . . . . ?
C8 S1 C4 N1 36.5(7) . . . . ?
C8 S1 C4 N2 -143.4(6) . . . . ?
C9 N3 C10 C11 -170.9(7) . . . . ?
C9 N3 C10 C12 87.2(9) . . . . ?
C10 N3 C9 O1 -3.5(13) . . . . ?
C10 N3 C9 C8 178.5(7) . . . . ?
C11 N4 C12 S2 111.8(5) . . . . ?
C11 N4 C12 C10 -7.1(6) . . . . ?
C11 N4 C15 C14 -139.6(8) . . . . ?
C11 N4 C15 C16 45.0(10) . . . . ?
C11 C10 C12 S2 -105.1(5) . . . . ?
C11 C10 C12 N4 6.4(5) . . . . ?
C12 S2 C13 C14 -49.2(7) . . . . ?
C12 N4 C11 O2 -174.0(9) . . . . ?
C12 N4 C11 C10 7.0(6) . . . . ?
C12 N4 C15 C14 7.9(10) . . . . ?
C12 N4 C15 C16 -167.5(6) . . . . ?
C12 C10 C11 O2 174.3(9) . . . . ?
C12 C10 C11 N4 -6.8(5) . . . . ?
C13 S2 C12 N4 56.7(6) . . . . ?
C13 S2 C12 C10 154.5(6) . . . . ?
C13 C14 C15 N4 4.6(12) . . . . ?
C13 C14 C15 C16 179.4(7) . . . . ?
C13 C14 C17 O5 68.6(9) . . . . ?
C14 C15 C16 O3 -132.8(8) . . . . ?
C14 C15 C16 O4 48.2(11) . . . . ?
C15 N4 C11 O2 -19.9(14) . . . . ?
C15 N4 C11 C10 161.2(8) . . . . ?
C15 N4 C12 S2 -45.4(8) . . . . ?
C15 N4 C12 C10 -164.2(7) . . . . ?
C15 C14 C17 O5 -112.3(9) . . . . ?
C17 O5 C18 O6 -5.5(15) . . . . ?
C17 O5 C18 C19 179.4(8) . . . . ?
C17 C14 C15 N4 -174.3(7) . . . . ?
C17 C14 C15 C16 0.5(12) . . . . ?
C18 O5 C17 C14 167.2(8) . . . . ?
C21 N5 C23 S3 -8.9(11) . . . . ?
C21 N5 C23 N6 173.2(8) . . . . ?
C23 S3 C27 C28 82.3(7) . . . . ?
C23 N5 C21 C20 143.2(8) . . . . ?
C23 N5 C21 C22 -93.0(9) . . . . ?
C23 N6 C25 C24 76.7(11) . . . . ?
C23 N6 C25 C26 -159.2(10) . . . . ?
C25 N6 C23 S3 -174.7(7) . . . . ?
C25 N6 C23 N5 3.2(14) . . . . ?
C27 S3 C23 N5 143.6(7) . . . . ?
C27 S3 C23 N6 -38.5(8) . . . . ?
C28 N7 C29 C30 174.5(7) . . . . ?
C28 N7 C29 C31 77.2(9) . . . . ?
C29 N7 C28 O7 -6.1(13) . . . . ?
C29 N7 C28 C27 172.2(7) . . . . ?
C30 N8 C31 S4 113.2(6) . . . . ?
C30 N8 C31 C29 -5.5(6) . . . . ?
C30 N8 C34 C33 -138.4(8) . . . . ?
C30 N8 C34 C35 43.9(10) . . . . ?
C30 C29 C31 S4 -106.6(6) . . . . ?
C30 C29 C31 N8 4.9(5) . . . . ?
C31 S4 C32 C33 -48.9(7) . . . . ?
C31 N8 C30 O8 -171.1(10) . . . . ?
C31 N8 C30 C29 5.5(6) . . . . ?
C31 N8 C34 C33 5.1(11) . . . . ?
C31 N8 C34 C35 -172.7(6) . . . . ?
C31 C29 C30 O8 171.2(11) . . . . ?
C31 C29 C30 N8 -5.2(6) . . . . ?
C32 S4 C31 N8 54.1(6) . . . . ?
C32 S4 C31 C29 152.4(6) . . . . ?
C32 C33 C34 N8 4.1(11) . . . . ?
C32 C33 C34 C35 -178.4(7) . . . . ?
C32 C33 C36 O11 68.8(9) . . . . ?
C33 C34 C35 O9 -132.6(8) . . . . ?
C33 C34 C35 O10 46.2(11) . . . . ?
C34 N8 C30 O8 -19.6(15) . . . . ?
C34 N8 C30 C29 157.0(7) . . . . ?
C34 N8 C31 S4 -40.1(9) . . . . ?
C34 N8 C31 C29 -158.8(7) . . . . ?
C34 C33 C36 O11 -114.6(8) . . . . ?
C36 O11 C37 O12 1.0(14) . . . . ?
C36 O11 C37 C38 179.0(8) . . . . ?
C36 C33 C34 N8 -172.1(7) . . . . ?
C36 C33 C34 C35 5.3(12) . . . . ?
C37 O11 C36 C33 -177.5(7) . . . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 1.000 0.024 789 185 ' '
2 0.479 0.526 0.059 8 1 ' '
3 0.526 0.521 0.309 8 1 ' '
4 0.521 0.474 0.559 8 1 ' '
5 0.474 0.479 0.809 8 1 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 2047382'
loop_
_audit_author_name
_audit_author_address
'Wanying Liu'
;Tianjin University
China
;
_audit_update_record             
;
2020-12-01 deposited with the CCDC.	2021-04-29 downloaded from the CCDC.
;
_audit_creation_date             2019-10-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C9.5 H14 N2 O3 S), 3(C1.5 H3 O0.5), 2(H O0.5)'
_chemical_formula_sum            'C23.50 H39 N4 O8.50 S2'
_chemical_formula_weight         577.70
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   14.398(3)
_cell_length_b                   16.892(3)
_cell_length_c                   25.480(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6197(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    14453
_cell_measurement_temperature    133.15
_cell_measurement_theta_max      27.9304
_cell_measurement_theta_min      1.4464
_shelx_estimated_absorpt_T_max   0.970
_shelx_estimated_absorpt_T_min   0.953
_exptl_absorpt_coefficient_mu    0.221
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8225
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2464
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0714
_diffrn_reflns_av_unetI/netI     0.0647
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            61571
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.869
_diffrn_reflns_theta_min         2.684
_diffrn_ambient_temperature      133.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Saturn 70 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.830
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                13277
_reflns_number_total             14740
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       crystalclear
_computing_data_collection       crystalclear
_computing_data_reduction        crystalclear
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS n/a (Sheldrick, 2008)'
_refine_diff_density_max         0.799
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.066
_refine_ls_abs_structure_details 
;
 Flack x determined using 4491 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_coef       0.0066(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     714
_refine_ls_number_reflns         14740
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0646
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0704P)²+2.2788P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1501
_refine_ls_wR_factor_ref         0.1559
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All O(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H17C-H17D = H16A-H16B
 1.45 with sigma of 0.01
 O17-H17C = O17-H17D = O16-H16A = O16-H16B
 0.85 with sigma of 0.01
3.a Ternary CH refined with riding coordinates:
 C2(H2A), C5(H5), C10(H10), C12(H12), C21(H21), C24(H24), C29(H29), C31(H31)
3.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C13(H13A,H13B), C17(H17A,H17B), C27(H27A,H27B), C32(H32A,H32B),
 C36(H36A,H36B)
3.c Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), N3(H3), N5(H5A), N6(H6), N7(H7)
3.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C19(H19A,
 H19B,H19C), C20(H20A,H20B,H20C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C),
 C25(H25A,H25B,H25C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C41(H41A,H41B,
 H41C), C42(H42A,H42B,H42C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C47(H47A,
 H47B,H47C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.23949(8) 0.32539(7) 0.87468(4) 0.0286(3) Uani 1 1 d . . . . .
S2 S 0.54252(8) 0.50532(7) 0.72933(5) 0.0305(3) Uani 1 1 d . . . . .
S3 S 0.94588(7) 0.14797(7) 0.75722(5) 0.0305(3) Uani 1 1 d . . . . .
S4 S 0.67134(8) 0.21786(7) 0.65380(5) 0.0305(3) Uani 1 1 d . . . . .
O1 O 0.3599(3) 0.49535(19) 0.87644(12) 0.0336(7) Uani 1 1 d . . . . .
O2 O 0.2497(3) 0.5506(2) 0.69716(15) 0.0434(9) Uani 1 1 d . . . . .
O3 O 0.3085(2) 0.7042(2) 0.63704(12) 0.0299(7) Uani 1 1 d . . . . .
O4 O 0.3834(2) 0.6473(2) 0.56981(12) 0.0332(7) Uani 1 1 d . . . . .
O5 O 0.6096(3) 0.5850(2) 0.56814(14) 0.0403(9) Uani 1 1 d . . . . .
O6 O 0.6542(3) 0.6726(2) 0.50787(14) 0.0438(9) Uani 1 1 d . . . . .
O7 O 0.8540(2) 0.3145(2) 0.72056(13) 0.0361(8) Uani 1 1 d . . . . .
O8 O 0.5245(2) 0.3029(2) 0.79955(13) 0.0341(8) Uani 1 1 d . . . . .
O9 O 0.3503(2) 0.33229(19) 0.72768(15) 0.0370(8) Uani 1 1 d . . . . .
O10 O 0.3166(2) 0.2042(2) 0.71761(15) 0.0385(8) Uani 1 1 d . . . . .
O11 O 0.4065(3) 0.08216(19) 0.63048(13) 0.0385(8) Uani 1 1 d . . . . .
O12 O 0.3999(7) 0.0397(3) 0.5488(2) 0.117(3) Uani 1 1 d . . . . .
N1 N 0.1776(3) 0.3094(2) 0.97169(14) 0.0276(8) Uani 1 1 d . . . . .
H1 H 0.168683 0.325336 1.004176 0.033 Uiso 1 1 calc R U . . .
N2 N 0.2841(3) 0.4119(2) 0.95923(14) 0.0279(8) Uani 1 1 d . . . . .
H2 H 0.316356 0.438749 0.935923 0.034 Uiso 1 1 calc R U . . .
N3 N 0.3619(3) 0.4612(2) 0.78994(14) 0.0324(9) Uani 1 1 d . . . . .
H3 H 0.361948 0.422596 0.766724 0.039 Uiso 1 1 calc R U . . .
N4 N 0.4021(3) 0.6028(2) 0.70453(13) 0.0233(7) Uani 1 1 d . . . . .
N5 N 1.0448(3) 0.2779(2) 0.73621(16) 0.0307(8) Uani 1 1 d . . . . .
H5A H 0.989852 0.300150 0.739828 0.037 Uiso 1 1 calc R U . . .
N6 N 1.1251(3) 0.1585(2) 0.73561(17) 0.0327(9) Uani 1 1 d . . . . .
H6 H 1.176444 0.183950 0.727509 0.039 Uiso 1 1 calc R U . . .
N7 N 0.7277(2) 0.2732(2) 0.76648(14) 0.0268(8) Uani 1 1 d . . . . .
H7 H 0.706187 0.239286 0.789679 0.032 Uiso 1 1 calc R U . . .
N8 N 0.5353(2) 0.2943(2) 0.70699(14) 0.0232(7) Uani 1 1 d . . . . .
C1 C 0.0411(4) 0.2581(4) 0.9232(2) 0.0500(15) Uani 1 1 d . . . . .
H1A H 0.057190 0.295431 0.895142 0.075 Uiso 1 1 calc R U . . .
H1B H -0.004672 0.282494 0.946613 0.075 Uiso 1 1 calc R U . . .
H1C H 0.014760 0.209952 0.907737 0.075 Uiso 1 1 calc R U . . .
C2 C 0.1282(3) 0.2371(3) 0.95428(18) 0.0305(10) Uani 1 1 d . . . . .
H2A H 0.170690 0.206442 0.930832 0.037 Uiso 1 1 calc R U . . .
C3 C 0.1059(4) 0.1864(3) 1.00169(19) 0.0356(11) Uani 1 1 d . . . . .
H3A H 0.059313 0.213275 1.023379 0.053 Uiso 1 1 calc R U . . .
H3B H 0.162455 0.178007 1.022318 0.053 Uiso 1 1 calc R U . . .
H3C H 0.081400 0.135243 0.990020 0.053 Uiso 1 1 calc R U . . .
C4 C 0.3501(4) 0.3813(4) 1.0459(2) 0.0498(15) Uani 1 1 d . . . . .
H4A H 0.413896 0.382805 1.032540 0.075 Uiso 1 1 calc R U . . .
H4B H 0.325339 0.327517 1.042396 0.075 Uiso 1 1 calc R U . . .
H4C H 0.349582 0.396905 1.082905 0.075 Uiso 1 1 calc R U . . .
C5 C 0.2905(3) 0.4380(3) 1.01459(18) 0.0318(10) Uani 1 1 d . . . . .
H5 H 0.226691 0.439233 1.030100 0.038 Uiso 1 1 calc R U . . .
C6 C 0.3299(5) 0.5215(4) 1.0142(2) 0.0489(14) Uani 1 1 d . . . . .
H6A H 0.290287 0.555696 0.992612 0.073 Uiso 1 1 calc R U . . .
H6B H 0.392812 0.520607 0.999487 0.073 Uiso 1 1 calc R U . . .
H6C H 0.332028 0.542042 1.050114 0.073 Uiso 1 1 calc R U . . .
C7 C 0.2342(3) 0.3517(3) 0.94176(17) 0.0269(9) Uani 1 1 d . . . . .
C8 C 0.3547(3) 0.3571(3) 0.85469(18) 0.0296(10) Uani 1 1 d . . . . .
H8A H 0.399076 0.345843 0.883403 0.035 Uiso 1 1 calc R U . . .
H8B H 0.374128 0.325976 0.823653 0.035 Uiso 1 1 calc R U . . .
C9 C 0.3590(3) 0.4441(3) 0.84140(17) 0.0279(9) Uani 1 1 d . . . . .
C10 C 0.3651(4) 0.5419(3) 0.77264(17) 0.0309(10) Uani 1 1 d . . . . .
H10 H 0.339689 0.577793 0.800351 0.037 Uiso 1 1 calc R U . . .
C11 C 0.3229(3) 0.5623(3) 0.71894(18) 0.0301(10) Uani 1 1 d . . . . .
C12 C 0.4565(3) 0.5765(2) 0.74953(16) 0.0261(9) Uani 1 1 d . . . . .
H12 H 0.482697 0.621102 0.770716 0.031 Uiso 1 1 calc R U . . .
C13 C 0.5968(3) 0.5752(3) 0.68500(18) 0.0301(10) Uani 1 1 d . . . . .
H13A H 0.629119 0.615938 0.706131 0.036 Uiso 1 1 calc R U . . .
H13B H 0.644457 0.546848 0.664253 0.036 Uiso 1 1 calc R U . . .
C14 C 0.5314(3) 0.6164(2) 0.64749(17) 0.0246(9) Uani 1 1 d . . . . .
C15 C 0.4395(3) 0.6251(2) 0.65530(15) 0.0210(8) Uani 1 1 d . . . . .
C16 C 0.3710(3) 0.6621(2) 0.61725(16) 0.0229(8) Uani 1 1 d . . . . .
C17 C 0.5783(3) 0.6510(3) 0.60086(18) 0.0281(9) Uani 1 1 d . . . . .
H17A H 0.534547 0.684944 0.581050 0.034 Uiso 1 1 calc R U . . .
H17B H 0.631913 0.683687 0.611890 0.034 Uiso 1 1 calc R U . . .
C18 C 0.6464(4) 0.6052(3) 0.5220(2) 0.0365(11) Uani 1 1 d . . . . .
C19 C 0.6768(6) 0.5345(4) 0.4911(3) 0.064(2) Uani 1 1 d . . . . .
H19A H 0.743818 0.537501 0.484694 0.097 Uiso 1 1 calc R U . . .
H19B H 0.643807 0.533422 0.457424 0.097 Uiso 1 1 calc R U . . .
H19C H 0.662632 0.486175 0.510814 0.097 Uiso 1 1 calc R U . . .
C20 C 1.0997(4) 0.4120(3) 0.7471(3) 0.0488(15) Uani 1 1 d . . . . .
H20A H 1.084070 0.406871 0.784406 0.073 Uiso 1 1 calc R U . . .
H20B H 1.046221 0.433536 0.728061 0.073 Uiso 1 1 calc R U . . .
H20C H 1.152831 0.447693 0.743143 0.073 Uiso 1 1 calc R U . . .
C21 C 1.1242(3) 0.3313(3) 0.72508(19) 0.0321(10) Uani 1 1 d . . . . .
H21 H 1.180012 0.310863 0.744094 0.039 Uiso 1 1 calc R U . . .
C22 C 1.1451(4) 0.3320(4) 0.6668(2) 0.0462(13) Uani 1 1 d . . . . .
H22A H 1.091198 0.352434 0.647639 0.069 Uiso 1 1 calc R U . . .
H22B H 1.158684 0.277978 0.654990 0.069 Uiso 1 1 calc R U . . .
H22C H 1.198989 0.365935 0.660073 0.069 Uiso 1 1 calc R U . . .
C23 C 1.1451(5) 0.0482(4) 0.7987(3) 0.070(2) Uani 1 1 d . . . . .
H23A H 1.089415 0.061749 0.818946 0.105 Uiso 1 1 calc R U . . .
H23B H 1.198673 0.076721 0.813071 0.105 Uiso 1 1 calc R U . . .
H23C H 1.156256 -0.008927 0.800979 0.105 Uiso 1 1 calc R U . . .
C24 C 1.1312(3) 0.0715(3) 0.7419(3) 0.0459(14) Uani 1 1 d . . . . .
H24 H 1.070889 0.048232 0.729968 0.055 Uiso 1 1 calc R U . . .
C25 C 1.2066(4) 0.0400(3) 0.7067(3) 0.0577(18) Uani 1 1 d . . . . .
H25A H 1.267046 0.059309 0.718890 0.087 Uiso 1 1 calc R U . . .
H25B H 1.195835 0.058190 0.670672 0.087 Uiso 1 1 calc R U . . .
H25C H 1.206041 -0.018012 0.707541 0.087 Uiso 1 1 calc R U . . .
C26 C 1.0488(3) 0.2006(3) 0.74117(18) 0.0279(9) Uani 1 1 d . . . . .
C27 C 0.8770(3) 0.2221(3) 0.79170(18) 0.0282(9) Uani 1 1 d . . . . .
H27A H 0.835368 0.194811 0.816770 0.034 Uiso 1 1 calc R U . . .
H27B H 0.919379 0.256256 0.812286 0.034 Uiso 1 1 calc R U . . .
C28 C 0.8187(3) 0.2741(3) 0.75610(17) 0.0256(9) Uani 1 1 d . . . . .
C29 C 0.6634(3) 0.3267(3) 0.74060(17) 0.0255(9) Uani 1 1 d . . . . .
H29 H 0.680309 0.383696 0.745087 0.031 Uiso 1 1 calc R U . . .
C30 C 0.5632(3) 0.3081(2) 0.75799(18) 0.0260(9) Uani 1 1 d . . . . .
C31 C 0.6283(3) 0.3068(3) 0.68409(18) 0.0264(9) Uani 1 1 d . . . . .
H31 H 0.630592 0.353480 0.660027 0.032 Uiso 1 1 calc R U . . .
C32 C 0.5683(3) 0.2004(3) 0.61436(18) 0.0321(10) Uani 1 1 d . . . . .
H32A H 0.569559 0.237370 0.584243 0.039 Uiso 1 1 calc R U . . .
H32B H 0.572081 0.146017 0.599962 0.039 Uiso 1 1 calc R U . . .
C33 C 0.4757(3) 0.2092(3) 0.64163(18) 0.0289(9) Uani 1 1 d . . . . .
C34 C 0.4605(3) 0.2520(2) 0.68524(17) 0.0236(8) Uani 1 1 d . . . . .
C35 C 0.3678(3) 0.2635(3) 0.71224(17) 0.0259(9) Uani 1 1 d . . . . .
C36 C 0.3989(4) 0.1647(3) 0.6146(2) 0.0341(11) Uani 1 1 d . . . . .
H36A H 0.337717 0.186376 0.625124 0.041 Uiso 1 1 calc R U . . .
H36B H 0.405090 0.169535 0.576083 0.041 Uiso 1 1 calc R U . . .
C37 C 0.4008(5) 0.0263(3) 0.5945(2) 0.0450(14) Uani 1 1 d . . . . .
C38 C 0.4006(4) -0.0545(3) 0.6175(2) 0.0422(13) Uani 1 1 d . . . . .
H38A H 0.442738 -0.088593 0.597424 0.063 Uiso 1 1 calc R U . . .
H38B H 0.337569 -0.076352 0.616055 0.063 Uiso 1 1 calc R U . . .
H38C H 0.421298 -0.051928 0.654055 0.063 Uiso 1 1 calc R U . . .
O13 O 0.5447(3) 0.3898(3) 0.57340(19) 0.0614(12) Uani 1 1 d . . . . .
C39 C 0.3949(5) 0.4235(4) 0.6052(2) 0.0471(14) Uani 1 1 d . . . . .
H39A H 0.421743 0.413392 0.639890 0.071 Uiso 1 1 calc R U . . .
H39B H 0.347188 0.383719 0.597666 0.071 Uiso 1 1 calc R U . . .
H39C H 0.366755 0.476367 0.604730 0.071 Uiso 1 1 calc R U . . .
C40 C 0.4689(4) 0.4192(3) 0.5648(2) 0.0418(12) Uani 1 1 d . . . . .
C41 C 0.4449(5) 0.4549(4) 0.5129(2) 0.0559(16) Uani 1 1 d . . . . .
H41A H 0.496321 0.446579 0.488348 0.084 Uiso 1 1 calc R U . . .
H41B H 0.434111 0.511832 0.517290 0.084 Uiso 1 1 calc R U . . .
H41C H 0.388610 0.429833 0.499164 0.084 Uiso 1 1 calc R U . . .
O14 O 1.0253(3) 0.0664(3) 0.6258(2) 0.0708(14) Uani 1 1 d . . . . .
C42 C 0.9432(6) 0.1844(4) 0.6113(3) 0.0642(18) Uani 1 1 d . . . . .
H42A H 0.918712 0.192825 0.575834 0.096 Uiso 1 1 calc R U . . .
H42B H 1.004853 0.208605 0.614122 0.096 Uiso 1 1 calc R U . . .
H42C H 0.901320 0.208691 0.636970 0.096 Uiso 1 1 calc R U . . .
C43 C 0.9503(4) 0.0987(4) 0.6217(2) 0.0478(14) Uani 1 1 d . . . . .
C44 C 0.8608(5) 0.0540(5) 0.6274(3) 0.0646(18) Uani 1 1 d . . . . .
H44A H 0.830874 0.068758 0.660497 0.097 Uiso 1 1 calc R U . . .
H44B H 0.873528 -0.002968 0.627290 0.097 Uiso 1 1 calc R U . . .
H44C H 0.819610 0.067134 0.598023 0.097 Uiso 1 1 calc R U . . .
O15 O 0.3052(7) 0.2869(4) 0.4982(3) 0.141(4) Uani 1 1 d . . . . .
C45 C 0.1796(7) 0.2113(9) 0.5258(4) 0.132(5) Uani 1 1 d . . . . .
H45A H 0.154784 0.262438 0.537353 0.198 Uiso 1 1 calc R U . . .
H45B H 0.194652 0.178881 0.556554 0.198 Uiso 1 1 calc R U . . .
H45C H 0.133143 0.183973 0.504349 0.198 Uiso 1 1 calc R U . . .
C46 C 0.2648(8) 0.2244(6) 0.4943(3) 0.087(3) Uani 1 1 d . . . . .
C47 C 0.2920(8) 0.1608(6) 0.4567(4) 0.103(3) Uani 1 1 d . . . . .
H47A H 0.332479 0.183194 0.429504 0.154 Uiso 1 1 calc R U . . .
H47B H 0.236221 0.138684 0.440247 0.154 Uiso 1 1 calc R U . . .
H47C H 0.325283 0.118915 0.475464 0.154 Uiso 1 1 calc R U . . .
O16 O 0.2007(3) 0.8258(2) 0.60112(14) 0.0426(9) Uani 1 1 d D . . . .
H16A H 0.236(4) 0.789(3) 0.6123(17) 0.051 Uiso 1 1 d D U . . .
H16B H 0.191(4) 0.828(3) 0.5682(7) 0.051 Uiso 1 1 d D U . . .
O17 O 0.9417(4) 0.3977(3) 0.8436(2) 0.0721(15) Uani 1 1 d D . . . .
H17C H 0.962(5) 0.437(3) 0.862(2) 0.087 Uiso 1 1 d D U . . .
H17D H 0.896(4) 0.373(4) 0.858(3) 0.087 Uiso 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C7 1.768(5) . ?
S1 C8 1.816(5) . ?
S2 C12 1.802(5) . ?
S2 C13 1.811(5) . ?
S3 C26 1.776(4) . ?
S3 C27 1.823(5) . ?
S4 C31 1.798(5) . ?
S4 C32 1.817(5) . ?
O1 C9 1.244(5) . ?
O2 C11 1.207(6) . ?
O3 C16 1.253(5) . ?
O4 C16 1.247(5) . ?
O5 C17 1.463(6) . ?
O5 C18 1.334(6) . ?
O6 C18 1.198(6) . ?
O7 C28 1.243(5) . ?
O8 C30 1.200(5) . ?
O9 C35 1.253(5) . ?
O10 C35 1.251(5) . ?
O11 C36 1.456(6) . ?
O11 C37 1.318(6) . ?
O12 C37 1.185(7) . ?
N1 H1 0.8800 . ?
N1 C2 1.480(6) . ?
N1 C7 1.325(5) . ?
N2 H2 0.8800 . ?
N2 C5 1.481(6) . ?
N2 C7 1.323(6) . ?
N3 H3 0.8800 . ?
N3 C9 1.343(5) . ?
N3 C10 1.434(6) . ?
N4 C11 1.380(6) . ?
N4 C12 1.458(5) . ?
N4 C15 1.416(5) . ?
N5 H5A 0.8800 . ?
N5 C21 1.483(6) . ?
N5 C26 1.313(6) . ?
N6 H6 0.8800 . ?
N6 C24 1.481(6) . ?
N6 C26 1.317(6) . ?
N7 H7 0.8800 . ?
N7 C28 1.337(5) . ?
N7 C29 1.452(5) . ?
N8 C30 1.380(6) . ?
N8 C31 1.476(5) . ?
N8 C34 1.406(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.526(7) . ?
C2 H2A 1.0000 . ?
C2 C3 1.515(6) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C4 C5 1.512(7) . ?
C5 H5 1.0000 . ?
C5 C6 1.521(8) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.510(6) . ?
C10 H10 1.0000 . ?
C10 C11 1.536(7) . ?
C10 C12 1.556(7) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.511(6) . ?
C14 C15 1.346(6) . ?
C14 C17 1.486(6) . ?
C15 C16 1.519(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.497(8) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20 C21 1.516(7) . ?
C21 H21 1.0000 . ?
C21 C22 1.515(7) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23 C24 1.513(9) . ?
C24 H24 1.0000 . ?
C24 C25 1.507(8) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.516(6) . ?
C29 H29 1.0000 . ?
C29 C30 1.541(6) . ?
C29 C31 1.562(6) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.511(7) . ?
C33 C34 1.344(6) . ?
C33 C36 1.503(7) . ?
C34 C35 1.513(6) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.486(8) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
O13 C40 1.219(7) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C39 C40 1.483(8) . ?
C40 C41 1.493(8) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
O14 C43 1.214(7) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C42 C43 1.476(9) . ?
C43 C44 1.500(9) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
O15 C46 1.210(10) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C45 C46 1.481(13) . ?
C46 C47 1.493(14) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
O16 H16A 0.852(14) . ?
O16 H16B 0.851(13) . ?
O17 H17C 0.869(14) . ?
O17 H17D 0.864(14) . ?

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
C7 S1 C8 103.7(2) . . ?
C12 S2 C13 92.3(2) . . ?
C26 S3 C27 102.8(2) . . ?
C31 S4 C32 95.3(2) . . ?
C18 O5 C17 115.5(4) . . ?
C37 O11 C36 119.2(4) . . ?
C2 N1 H1 117.7 . . ?
C7 N1 H1 117.7 . . ?
C7 N1 C2 124.6(4) . . ?
C5 N2 H2 117.2 . . ?
C7 N2 H2 117.2 . . ?
C7 N2 C5 125.7(4) . . ?
C9 N3 H3 119.8 . . ?
C9 N3 C10 120.3(4) . . ?
C10 N3 H3 119.8 . . ?
C11 N4 C12 94.8(3) . . ?
C11 N4 C15 133.0(4) . . ?
C15 N4 C12 124.9(4) . . ?
C21 N5 H5A 117.0 . . ?
C26 N5 H5A 117.0 . . ?
C26 N5 C21 126.1(4) . . ?
C24 N6 H6 117.5 . . ?
C26 N6 H6 117.5 . . ?
C26 N6 C24 125.0(4) . . ?
C28 N7 H7 119.0 . . ?
C28 N7 C29 121.9(4) . . ?
C29 N7 H7 119.0 . . ?
C30 N8 C31 94.8(3) . . ?
C30 N8 C34 132.8(4) . . ?
C34 N8 C31 127.7(4) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C2 C1 111.0(4) . . ?
N1 C2 H2A 108.2 . . ?
N1 C2 C3 109.2(4) . . ?
C1 C2 H2A 108.2 . . ?
C3 C2 C1 111.8(4) . . ?
C3 C2 H2A 108.2 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C5 C4 H4C 109.5 . . ?
N2 C5 C4 110.4(4) . . ?
N2 C5 H5 109.0 . . ?
N2 C5 C6 107.0(4) . . ?
C4 C5 H5 109.0 . . ?
C4 C5 C6 112.3(5) . . ?
C6 C5 H5 109.0 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N1 C7 S1 116.6(4) . . ?
N2 C7 S1 119.7(3) . . ?
N2 C7 N1 123.7(4) . . ?
S1 C8 H8A 109.0 . . ?
S1 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
C9 C8 S1 112.8(3) . . ?
C9 C8 H8A 109.0 . . ?
C9 C8 H8B 109.0 . . ?
O1 C9 N3 123.4(4) . . ?
O1 C9 C8 121.1(4) . . ?
N3 C9 C8 115.4(4) . . ?
N3 C10 H10 110.4 . . ?
N3 C10 C11 118.3(4) . . ?
N3 C10 C12 120.0(4) . . ?
C11 C10 H10 110.4 . . ?
C11 C10 C12 85.0(3) . . ?
C12 C10 H10 110.4 . . ?
O2 C11 N4 132.9(4) . . ?
O2 C11 C10 135.9(4) . . ?
N4 C11 C10 91.2(4) . . ?
S2 C12 H12 113.4 . . ?
N4 C12 S2 110.4(3) . . ?
N4 C12 C10 87.6(3) . . ?
N4 C12 H12 113.4 . . ?
C10 C12 S2 116.0(3) . . ?
C10 C12 H12 113.4 . . ?
S2 C13 H13A 108.5 . . ?
S2 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
C14 C13 S2 115.2(3) . . ?
C14 C13 H13A 108.5 . . ?
C14 C13 H13B 108.5 . . ?
C15 C14 C13 124.7(4) . . ?
C15 C14 C17 121.5(4) . . ?
C17 C14 C13 113.8(4) . . ?
N4 C15 C16 115.3(4) . . ?
C14 C15 N4 118.5(4) . . ?
C14 C15 C16 126.1(4) . . ?
O3 C16 C15 116.3(4) . . ?
O4 C16 O3 127.3(4) . . ?
O4 C16 C15 116.3(4) . . ?
O5 C17 C14 107.2(3) . . ?
O5 C17 H17A 110.3 . . ?
O5 C17 H17B 110.3 . . ?
C14 C17 H17A 110.3 . . ?
C14 C17 H17B 110.3 . . ?
H17A C17 H17B 108.5 . . ?
O5 C18 C19 112.1(4) . . ?
O6 C18 O5 123.0(5) . . ?
O6 C18 C19 124.9(5) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
N5 C21 C20 107.2(4) . . ?
N5 C21 H21 108.5 . . ?
N5 C21 C22 110.2(4) . . ?
C20 C21 H21 108.5 . . ?
C22 C21 C20 113.7(5) . . ?
C22 C21 H21 108.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
N6 C24 C23 111.7(5) . . ?
N6 C24 H24 107.8 . . ?
N6 C24 C25 109.1(5) . . ?
C23 C24 H24 107.8 . . ?
C25 C24 C23 112.5(5) . . ?
C25 C24 H24 107.8 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N5 C26 S3 118.9(3) . . ?
N5 C26 N6 124.3(4) . . ?
N6 C26 S3 116.8(3) . . ?
S3 C27 H27A 108.7 . . ?
S3 C27 H27B 108.7 . . ?
H27A C27 H27B 107.6 . . ?
C28 C27 S3 114.2(3) . . ?
C28 C27 H27A 108.7 . . ?
C28 C27 H27B 108.7 . . ?
O7 C28 N7 123.4(4) . . ?
O7 C28 C27 121.9(4) . . ?
N7 C28 C27 114.7(4) . . ?
N7 C29 H29 113.1 . . ?
N7 C29 C30 109.9(3) . . ?
N7 C29 C31 119.4(4) . . ?
C30 C29 H29 113.1 . . ?
C30 C29 C31 85.3(3) . . ?
C31 C29 H29 113.1 . . ?
O8 C30 N8 133.1(4) . . ?
O8 C30 C29 134.7(4) . . ?
N8 C30 C29 92.1(3) . . ?
S4 C31 H31 112.6 . . ?
N8 C31 S4 111.3(3) . . ?
N8 C31 C29 87.7(3) . . ?
N8 C31 H31 112.6 . . ?
C29 C31 S4 117.7(3) . . ?
C29 C31 H31 112.6 . . ?
S4 C32 H32A 108.1 . . ?
S4 C32 H32B 108.1 . . ?
H32A C32 H32B 107.3 . . ?
C33 C32 S4 116.8(3) . . ?
C33 C32 H32A 108.1 . . ?
C33 C32 H32B 108.1 . . ?
C34 C33 C32 125.2(4) . . ?
C34 C33 C36 121.8(4) . . ?
C36 C33 C32 112.9(4) . . ?
N8 C34 C35 115.5(4) . . ?
C33 C34 N8 118.4(4) . . ?
C33 C34 C35 126.0(4) . . ?
O9 C35 C34 116.0(4) . . ?
O10 C35 O9 126.1(4) . . ?
O10 C35 C34 117.9(4) . . ?
O11 C36 C33 107.2(4) . . ?
O11 C36 H36A 110.3 . . ?
O11 C36 H36B 110.3 . . ?
C33 C36 H36A 110.3 . . ?
C33 C36 H36B 110.3 . . ?
H36A C36 H36B 108.5 . . ?
O11 C37 C38 112.5(4) . . ?
O12 C37 O11 123.2(6) . . ?
O12 C37 C38 124.2(5) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
C40 C39 H39C 109.5 . . ?
O13 C40 C39 122.6(5) . . ?
O13 C40 C41 122.0(6) . . ?
C39 C40 C41 115.3(5) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C43 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
C43 C42 H42C 109.5 . . ?
O14 C43 C42 121.2(7) . . ?
O14 C43 C44 122.0(6) . . ?
C42 C43 C44 116.8(6) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C46 C45 H45A 109.5 . . ?
C46 C45 H45B 109.5 . . ?
C46 C45 H45C 109.5 . . ?
O15 C46 C45 119.0(10) . . ?
O15 C46 C47 123.6(10) . . ?
C45 C46 C47 117.3(9) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
H16A O16 H16B 117(3) . . ?
H17C O17 H17D 113(2) . . ?

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
_geom_hbond_publ_flag
N1 H1 O4 0.88 1.89 2.749(5) 164.8 2_565 yes
N2 H2 O1 0.88 1.90 2.762(5) 166.6 . yes
N3 H3 O9 0.88 1.83 2.699(5) 169.5 . yes
N5 H5A O7 0.88 2.03 2.843(5) 153.0 . yes
N6 H6 O10 0.88 2.06 2.900(5) 158.7 1_655 yes
N7 H7 O3 0.88 1.97 2.770(5) 150.5 3_646 yes
C1 H1A S1 0.98 2.72 3.313(6) 119.1 . yes
C5 H5 O4 1.00 2.38 3.212(6) 140.0 2_565 yes
C8 H8B O8 0.99 2.28 2.965(5) 125.0 . yes
C8 H8B O9 0.99 2.47 3.264(6) 136.7 . yes
C10 H10 S4 1.00 2.64 3.553(5) 151.3 3_656 yes
C13 H13A O10 0.99 2.57 3.530(6) 163.2 3_656 yes
C17 H17A O4 0.99 2.29 2.917(6) 120.6 . yes
C20 H20A O17 0.98 2.55 3.357(8) 139.7 . yes
C20 H20C O2 0.98 2.52 3.431(6) 154.9 1_655 yes
C21 H21 O9 1.00 2.51 3.256(6) 130.8 1_655 yes
C23 H23A S3 0.98 2.98 3.491(6) 113.9 . yes
C25 H25A O10 0.98 2.55 3.206(7) 124.3 1_655 yes
C27 H27A O3 0.99 2.39 3.244(5) 144.3 3_646 yes
C27 H27B O17 0.99 2.54 3.378(8) 142.4 . yes
C29 H29 S2 1.00 2.88 3.495(4) 120.2 . yes
C31 H31 O13 1.00 2.60 3.372(6) 133.7 . yes
C32 H32A O13 0.99 2.61 3.383(6) 134.5 . yes
C36 H36A O10 0.99 2.40 2.955(6) 115.1 . yes
C38 H38B O16 0.98 2.60 3.542(7) 161.1 1_545 yes
C42 H42A O15 0.98 2.52 3.458(11) 160.6 4_556 yes
C47 H47C O12 0.98 2.54 3.481(12) 161.5 . yes
O16 H16A O3 0.852(14) 1.880(15) 2.732(5) 178(7) . yes
O16 H16B O6 0.851(13) 2.010(16) 2.857(5) 174(6) 4_466 yes
O17 H17C O14 0.869(14) 2.21(5) 2.992(8) 150(8) 3_756 yes
O17 H17D O16 0.864(14) 1.911(19) 2.769(6) 172(6) 3_646 yes

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
S1 C8 C9 O1 76.3(5) . . . . ?
S1 C8 C9 N3 -103.9(4) . . . . ?
S2 C13 C14 C15 22.5(6) . . . . ?
S2 C13 C14 C17 -160.2(3) . . . . ?
S3 C27 C28 O7 -57.8(5) . . . . ?
S3 C27 C28 N7 122.9(4) . . . . ?
S4 C32 C33 C34 22.8(6) . . . . ?
S4 C32 C33 C36 -157.5(3) . . . . ?
N3 C10 C11 O2 51.3(8) . . . . ?
N3 C10 C11 N4 -130.4(4) . . . . ?
N3 C10 C12 S2 16.8(5) . . . . ?
N3 C10 C12 N4 128.3(4) . . . . ?
N4 C15 C16 O3 34.3(5) . . . . ?
N4 C15 C16 O4 -145.8(4) . . . . ?
N7 C29 C30 O8 54.4(7) . . . . ?
N7 C29 C30 N8 -121.9(4) . . . . ?
N7 C29 C31 S4 -0.6(5) . . . . ?
N7 C29 C31 N8 112.3(4) . . . . ?
N8 C34 C35 O9 39.1(5) . . . . ?
N8 C34 C35 O10 -140.3(4) . . . . ?
C2 N1 C7 S1 7.6(6) . . . . ?
C2 N1 C7 N2 -173.7(4) . . . . ?
C5 N2 C7 S1 -176.6(3) . . . . ?
C5 N2 C7 N1 4.7(7) . . . . ?
C7 S1 C8 C9 -82.5(4) . . . . ?
C7 N1 C2 C1 -80.9(6) . . . . ?
C7 N1 C2 C3 155.4(4) . . . . ?
C7 N2 C5 C4 74.4(6) . . . . ?
C7 N2 C5 C6 -163.1(5) . . . . ?
C8 S1 C7 N1 -153.3(3) . . . . ?
C8 S1 C7 N2 27.9(4) . . . . ?
C9 N3 C10 C11 -151.1(4) . . . . ?
C9 N3 C10 C12 107.4(5) . . . . ?
C10 N3 C9 O1 -0.9(7) . . . . ?
C10 N3 C9 C8 179.3(4) . . . . ?
C11 N4 C12 S2 107.7(3) . . . . ?
C11 N4 C12 C10 -9.2(3) . . . . ?
C11 N4 C15 C14 -137.3(5) . . . . ?
C11 N4 C15 C16 46.6(6) . . . . ?
C11 C10 C12 S2 -103.2(3) . . . . ?
C11 C10 C12 N4 8.3(3) . . . . ?
C12 S2 C13 C14 -50.8(4) . . . . ?
C12 N4 C11 O2 -172.3(5) . . . . ?
C12 N4 C11 C10 9.3(3) . . . . ?
C12 N4 C15 C14 5.0(6) . . . . ?
C12 N4 C15 C16 -171.1(4) . . . . ?
C12 C10 C11 O2 172.9(6) . . . . ?
C12 C10 C11 N4 -8.7(3) . . . . ?
C13 S2 C12 N4 59.8(3) . . . . ?
C13 S2 C12 C10 157.3(3) . . . . ?
C13 C14 C15 N4 7.9(6) . . . . ?
C13 C14 C15 C16 -176.5(4) . . . . ?
C13 C14 C17 O5 69.8(5) . . . . ?
C14 C15 C16 O3 -141.4(4) . . . . ?
C14 C15 C16 O4 38.5(6) . . . . ?
C15 N4 C11 O2 -22.5(8) . . . . ?
C15 N4 C11 C10 159.1(4) . . . . ?
C15 N4 C12 S2 -45.6(5) . . . . ?
C15 N4 C12 C10 -162.5(4) . . . . ?
C15 C14 C17 O5 -112.8(5) . . . . ?
C17 O5 C18 O6 0.4(8) . . . . ?
C17 O5 C18 C19 179.9(5) . . . . ?
C17 C14 C15 N4 -169.2(4) . . . . ?
C17 C14 C15 C16 6.4(7) . . . . ?
C18 O5 C17 C14 174.4(4) . . . . ?
C21 N5 C26 S3 177.4(4) . . . . ?
C21 N5 C26 N6 -1.7(8) . . . . ?
C24 N6 C26 S3 -0.3(7) . . . . ?
C24 N6 C26 N5 178.9(5) . . . . ?
C26 S3 C27 C28 86.3(3) . . . . ?
C26 N5 C21 C20 -154.1(5) . . . . ?
C26 N5 C21 C22 81.7(6) . . . . ?
C26 N6 C24 C23 -85.2(6) . . . . ?
C26 N6 C24 C25 149.8(5) . . . . ?
C27 S3 C26 N5 -26.0(4) . . . . ?
C27 S3 C26 N6 153.2(4) . . . . ?
C28 N7 C29 C30 176.4(4) . . . . ?
C28 N7 C29 C31 80.4(5) . . . . ?
C29 N7 C28 O7 -7.0(7) . . . . ?
C29 N7 C28 C27 172.3(4) . . . . ?
C30 N8 C31 S4 116.5(3) . . . . ?
C30 N8 C31 C29 -2.4(3) . . . . ?
C30 N8 C34 C33 -140.7(5) . . . . ?
C30 N8 C34 C35 42.7(6) . . . . ?
C30 C29 C31 S4 -110.8(3) . . . . ?
C30 C29 C31 N8 2.1(3) . . . . ?
C31 S4 C32 C33 -45.3(4) . . . . ?
C31 N8 C30 O8 -174.0(5) . . . . ?
C31 N8 C30 C29 2.4(3) . . . . ?
C31 N8 C34 C33 8.8(6) . . . . ?
C31 N8 C34 C35 -167.8(4) . . . . ?
C31 C29 C30 O8 174.0(5) . . . . ?
C31 C29 C30 N8 -2.3(3) . . . . ?
C32 S4 C31 N8 51.4(3) . . . . ?
C32 S4 C31 C29 150.3(3) . . . . ?
C32 C33 C34 N8 1.9(7) . . . . ?
C32 C33 C34 C35 178.2(4) . . . . ?
C32 C33 C36 O11 80.2(5) . . . . ?
C33 C34 C35 O9 -137.3(5) . . . . ?
C33 C34 C35 O10 43.4(6) . . . . ?
C34 N8 C30 O8 -17.8(8) . . . . ?
C34 N8 C30 C29 158.6(4) . . . . ?
C34 N8 C31 S4 -41.6(5) . . . . ?
C34 N8 C31 C29 -160.4(4) . . . . ?
C34 C33 C36 O11 -100.2(5) . . . . ?
C36 O11 C37 O12 8.7(10) . . . . ?
C36 O11 C37 C38 -174.4(5) . . . . ?
C36 C33 C34 N8 -177.6(4) . . . . ?
C36 C33 C34 C35 -1.4(7) . . . . ?
C37 O11 C36 C33 -133.8(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_r20201005a
_database_code_depnum_ccdc_archive 'CCDC 2047383'
loop_
_audit_author_name
_audit_author_address
'Wanying Liu'
;Tianjin University
China
;
_audit_update_record             
;
2020-12-01 deposited with the CCDC.	2021-04-29 downloaded from the CCDC.
;
_audit_creation_date             2020-10-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C19 H28 N4 O6 S2), C3 H8 O, 3(H2 O)'
_chemical_formula_sum            'C41 H70 N8 O16 S4'
_chemical_formula_weight         1059.29
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   14.1543(3)
_cell_length_b                   16.7550(4)
_cell_length_c                   23.7148(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5624.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    26307
_cell_measurement_temperature    113.15
_cell_measurement_theta_max      33.4980
_cell_measurement_theta_min      2.0530
_shelx_estimated_absorpt_T_max   0.968
_shelx_estimated_absorpt_T_min   0.959
_exptl_absorpt_coefficient_mu    0.236
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2256
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            44974
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.070
_diffrn_ambient_temperature      113.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -120.00  60.00   1.00    3.00    --  -30.00  45.00   0.00  180
  2  ω   -120.00  30.00   1.00    3.00    --  -30.00  45.00  90.00  150
  3  ω   -120.00   0.00   1.00    3.00    --  -30.00  45.00 180.00  120
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  'Rigaku Saturn 70 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0197696000
_diffrn_orient_matrix_UB_12      0.0013437000
_diffrn_orient_matrix_UB_13      -0.0274612000
_diffrn_orient_matrix_UB_21      0.0453310000
_diffrn_orient_matrix_UB_22      -0.0068451000
_diffrn_orient_matrix_UB_23      -0.0117806000
_diffrn_orient_matrix_UB_31      -0.0080888000
_diffrn_orient_matrix_UB_32      -0.0417689000
_diffrn_orient_matrix_UB_33      0.0010755000
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'rotating anode'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.822
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                10647
_reflns_number_total             11421
_reflns_odcompleteness_completeness 98.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       CrystalClear(Rigaku,2008)
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.567
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details 
;
 Flack x determined using 4481 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_coef       0.0046(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     666
_refine_ls_number_reflns         11421
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0420
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0530P)²+3.2485P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1043
_refine_ls_wR_factor_ref         0.1066
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 H16C-H16D
 1.45 with sigma of 0.01
 O16A-H16C = O16A-H16D
 0.85 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
O16 \\sim O16A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
Uanis(O16) \\sim Ueq, Uanis(O16A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Sof(O16A)=Sof(H16C)=Sof(H16D)=1-FVAR(1)
 Sof(O16)=Sof(H16A)=Sof(H16B)=FVAR(1)
 Fixed Sof: O14(0.5) H14A(0.5) H14B(0.5) O14A(0.2) H14C(0.2) H14D(0.2)
 O14B(0.3) H14E(0.3) H14F(0.3)
5.a Riding coordinates:
 O14(H14A,H14B), O16(H16A,H16B), O16A(H16C,H16D), O14A(H14C,H14D), O14B(H14E,
 H14F)
5.b Free rotating group:
 O15(H15A,H15B)
5.c Ternary CH refined with riding coordinates:
 C3(H3A), C6(H6), C10(H10), C12(H12), C22(H22), C25(H25), C29(H29), C31(H31)
5.d Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C13(H13A,H13B), C17(H17A,H17B), C27(H27A,H27B), C32(H32A,H32B),
 C36(H36A,H36B), C40(H40A,H40B), C41(H41A,H41B)
5.e Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), N3(H3), N5(H5), N6(H6A), N7(H7)
5.f Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C19(H19A,
 H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C),
 C24(H24A,H24B,H24C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C)
5.g Idealised tetrahedral OH refined as rotating group:
 O13(H13)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.09372(6) 0.31422(5) 0.75467(4) 0.0251(2) Uani 1 1 d . . . . .
S2 S 0.36670(6) 0.20510(5) 0.65727(4) 0.0261(2) Uani 1 1 d . . . . .
O1 O 0.17876(17) 0.12972(15) 0.77029(13) 0.0356(7) Uani 1 1 d . . . . .
O2 O 0.51654(16) 0.19182(16) 0.82396(10) 0.0266(5) Uani 1 1 d . . . . .
O3 O 0.73106(17) 0.23918(15) 0.70955(11) 0.0265(5) Uani 1 1 d . . . . .
O4 O 0.68907(17) 0.13495(16) 0.76197(11) 0.0302(6) Uani 1 1 d . . . . .
O5 O 0.6336(2) 0.30381(16) 0.58888(11) 0.0336(6) Uani 1 1 d . . . . .
O6 O 0.7534(3) 0.2925(3) 0.52779(16) 0.0655(11) Uani 1 1 d . . . . .
N1 N -0.00762(18) 0.18082(17) 0.76549(13) 0.0231(6) Uani 1 1 d . . . . .
H1 H 0.044906 0.163327 0.781031 0.028 Uiso 1 1 calc R . . . .
N2 N -0.08239(19) 0.28870(17) 0.72364(12) 0.0226(6) Uani 1 1 d . . . . .
H2 H -0.131946 0.258727 0.716322 0.027 Uiso 1 1 calc R . . . .
N3 N 0.30930(19) 0.20483(17) 0.78374(12) 0.0208(6) Uani 1 1 d . . . . .
H3 H 0.331324 0.252649 0.791671 0.025 Uiso 1 1 calc R . . . .
N4 N 0.50418(18) 0.15443(16) 0.72775(12) 0.0196(6) Uani 1 1 d . . . . .
C1 C -0.1498(3) 0.3843(3) 0.65721(17) 0.0338(9) Uani 1 1 d . . . . .
H1A H -0.125392 0.351536 0.626247 0.051 Uiso 1 1 calc GR . . . .
H1B H -0.150027 0.440558 0.645787 0.051 Uiso 1 1 calc GR . . . .
H1C H -0.214292 0.367575 0.666372 0.051 Uiso 1 1 calc GR . . . .
C2 C -0.1212(3) 0.4213(2) 0.75869(18) 0.0309(8) Uani 1 1 d . . . . .
H2A H -0.182683 0.400744 0.770871 0.046 Uiso 1 1 calc GR . . . .
H2B H -0.127404 0.477551 0.748056 0.046 Uiso 1 1 calc GR . . . .
H2C H -0.075665 0.416339 0.789648 0.046 Uiso 1 1 calc GR . . . .
C3 C -0.0870(2) 0.3741(2) 0.70884(15) 0.0241(7) Uani 1 1 d . . . . .
H3A H -0.021833 0.392582 0.699042 0.029 Uiso 1 1 calc R . . . .
C4 C -0.0929(3) 0.0876(3) 0.70398(17) 0.0358(9) Uani 1 1 d . . . . .
H4A H -0.101119 0.129579 0.675628 0.054 Uiso 1 1 calc GR . . . .
H4B H -0.146588 0.050723 0.702337 0.054 Uiso 1 1 calc GR . . . .
H4C H -0.034326 0.058336 0.696389 0.054 Uiso 1 1 calc GR . . . .
C5 C -0.0766(3) 0.0629(2) 0.80751(17) 0.0317(8) Uani 1 1 d . . . . .
H5A H -0.016753 0.034420 0.802095 0.048 Uiso 1 1 calc GR . . . .
H5B H -0.129106 0.024902 0.805531 0.048 Uiso 1 1 calc GR . . . .
H5C H -0.076477 0.088971 0.844495 0.048 Uiso 1 1 calc GR . . . .
C6 C -0.0878(2) 0.1249(2) 0.76203(15) 0.0230(7) Uani 1 1 d . . . . .
H6 H -0.147589 0.155131 0.769042 0.028 Uiso 1 1 calc R . . . .
C7 C -0.0086(2) 0.2549(2) 0.74712(15) 0.0217(7) Uani 1 1 d . . . . .
C8 C 0.1597(2) 0.2618(2) 0.80818(16) 0.0250(7) Uani 1 1 d . . . . .
H8A H 0.203098 0.299819 0.826887 0.030 Uiso 1 1 calc R . . . .
H8B H 0.115161 0.241669 0.837065 0.030 Uiso 1 1 calc R . . . .
C9 C 0.2168(2) 0.1921(2) 0.78529(15) 0.0238(7) Uani 1 1 d . . . . .
C10 C 0.3744(2) 0.1419(2) 0.76932(15) 0.0226(7) Uani 1 1 d . . . . .
H10 H 0.356867 0.089506 0.786534 0.027 Uiso 1 1 calc R . . . .
C11 C 0.4771(2) 0.1669(2) 0.78274(14) 0.0212(7) Uani 1 1 d . . . . .
C12 C 0.4094(2) 0.1338(2) 0.70774(15) 0.0226(7) Uani 1 1 d . . . . .
H12 H 0.405448 0.077666 0.693549 0.027 Uiso 1 1 calc R . . . .
C13 C 0.4685(3) 0.1935(2) 0.61134(15) 0.0289(8) Uani 1 1 d . . . . .
H13A H 0.463459 0.141232 0.592058 0.035 Uiso 1 1 calc R . . . .
H13B H 0.465783 0.235389 0.581976 0.035 Uiso 1 1 calc R . . . .
C14 C 0.5639(2) 0.1979(2) 0.63986(15) 0.0239(7) Uani 1 1 d . . . . .
C15 C 0.5797(2) 0.18153(19) 0.69450(14) 0.0192(6) Uani 1 1 d . . . . .
C16 C 0.6751(2) 0.1855(2) 0.72457(14) 0.0204(7) Uani 1 1 d . . . . .
C17 C 0.6421(3) 0.2192(2) 0.59996(16) 0.0304(8) Uani 1 1 d . . . . .
H17A H 0.704228 0.207083 0.617074 0.037 Uiso 1 1 calc R . . . .
H17B H 0.635970 0.188420 0.564500 0.037 Uiso 1 1 calc R . . . .
C18 C 0.6949(3) 0.3335(3) 0.55073(17) 0.0422(10) Uani 1 1 d . . . . .
C19 C 0.6787(4) 0.4196(3) 0.5412(2) 0.0583(14) Uani 1 1 d . . . . .
H19A H 0.620806 0.426883 0.519053 0.087 Uiso 1 1 calc GR . . . .
H19B H 0.732378 0.442199 0.520553 0.087 Uiso 1 1 calc GR . . . .
H19C H 0.672058 0.446787 0.577537 0.087 Uiso 1 1 calc GR . . . .
S3 S 0.22176(7) 0.67214(6) 0.57336(3) 0.0280(2) Uani 1 1 d . . . . .
S4 S 0.53525(6) 0.46780(5) 0.68428(3) 0.02017(18) Uani 1 1 d . . . . .
O7 O 0.3060(3) 0.48688(16) 0.57242(11) 0.0436(8) Uani 1 1 d . . . . .
O8 O 0.25964(17) 0.43605(15) 0.77774(10) 0.0269(5) Uani 1 1 d . . . . .
O9 O 0.4633(2) 0.40568(18) 0.89609(10) 0.0359(6) Uani 1 1 d . . . . .
O10 O 0.36314(16) 0.32273(14) 0.85480(9) 0.0206(5) Uani 1 1 d . . . . .
O11 O 0.68764(16) 0.45166(14) 0.84239(10) 0.0250(5) Uani 1 1 d . . . . .
O12 O 0.7840(2) 0.3923(2) 0.90370(15) 0.0541(9) Uani 1 1 d . . . . .
N5 N 0.2625(2) 0.58504(18) 0.48312(12) 0.0284(7) Uani 1 1 d . . . . .
H5 H 0.280669 0.551524 0.509560 0.034 Uiso 1 1 calc R . . . .
N6 N 0.1851(2) 0.70489(18) 0.46694(12) 0.0249(6) Uani 1 1 d . . . . .
H6A H 0.181594 0.692834 0.430884 0.030 Uiso 1 1 calc R . . . .
N7 N 0.3320(2) 0.51488(17) 0.66416(12) 0.0212(6) Uani 1 1 d . . . . .
H7 H 0.336555 0.552559 0.689866 0.025 Uiso 1 1 calc R . . . .
N8 N 0.41264(18) 0.39160(15) 0.75218(11) 0.0169(5) Uani 1 1 d . . . . .
C20 C 0.3834(3) 0.5668(3) 0.41072(19) 0.0434(11) Uani 1 1 d . . . . .
H20A H 0.404129 0.621959 0.416653 0.065 Uiso 1 1 calc GR . . . .
H20B H 0.394316 0.551670 0.371339 0.065 Uiso 1 1 calc GR . . . .
H20C H 0.419172 0.531153 0.435555 0.065 Uiso 1 1 calc GR . . . .
C21 C 0.2409(3) 0.4762(3) 0.41679(17) 0.0391(10) Uani 1 1 d . . . . .
H21A H 0.274657 0.439880 0.442121 0.059 Uiso 1 1 calc GR . . . .
H21B H 0.249996 0.459040 0.377669 0.059 Uiso 1 1 calc GR . . . .
H21C H 0.173355 0.475541 0.425892 0.059 Uiso 1 1 calc GR . . . .
C22 C 0.2789(3) 0.5600(2) 0.42403(14) 0.0264(7) Uani 1 1 d . . . . .
H22 H 0.243236 0.596639 0.398464 0.032 Uiso 1 1 calc R . . . .
C23 C 0.1549(5) 0.8406(3) 0.4362(2) 0.0584(15) Uani 1 1 d . . . . .
H23A H 0.221332 0.845788 0.425066 0.088 Uiso 1 1 calc GR . . . .
H23B H 0.130796 0.892764 0.448139 0.088 Uiso 1 1 calc GR . . . .
H23C H 0.117879 0.821262 0.404066 0.088 Uiso 1 1 calc GR . . . .
C24 C 0.0448(5) 0.7736(4) 0.5008(3) 0.0767(19) Uani 1 1 d . . . . .
H24A H 0.007069 0.759815 0.467575 0.115 Uiso 1 1 calc GR . . . .
H24B H 0.021889 0.824023 0.516745 0.115 Uiso 1 1 calc GR . . . .
H24C H 0.038942 0.731232 0.529090 0.115 Uiso 1 1 calc GR . . . .
C25 C 0.1469(3) 0.7826(2) 0.48404(17) 0.0396(10) Uani 1 1 d . . . . .
H25 H 0.183827 0.803061 0.516962 0.047 Uiso 1 1 calc R . . . .
C26 C 0.2239(2) 0.6517(2) 0.50012(14) 0.0221(7) Uani 1 1 d . . . . .
C27 C 0.3275(3) 0.6243(2) 0.59950(15) 0.0278(8) Uani 1 1 d . . . . .
H27A H 0.378785 0.632986 0.571778 0.033 Uiso 1 1 calc R . . . .
H27B H 0.346425 0.651122 0.634959 0.033 Uiso 1 1 calc R . . . .
C28 C 0.3197(3) 0.5356(2) 0.61078(14) 0.0257(7) Uani 1 1 d . . . . .
C29 C 0.3380(2) 0.43278(19) 0.68153(14) 0.0196(7) Uani 1 1 d . . . . .
H29 H 0.298178 0.396128 0.658252 0.024 Uiso 1 1 calc R . . . .
C30 C 0.3229(2) 0.42231(19) 0.74570(14) 0.0193(6) Uani 1 1 d . . . . .
C31 C 0.4385(2) 0.40003(19) 0.69277(13) 0.0185(7) Uani 1 1 d . . . . .
H31 H 0.450002 0.347474 0.673988 0.022 Uiso 1 1 calc R . . . .
C32 C 0.6108(2) 0.4097(2) 0.73015(15) 0.0222(7) Uani 1 1 d . . . . .
H32A H 0.626037 0.358766 0.711089 0.027 Uiso 1 1 calc R . . . .
H32B H 0.670742 0.439096 0.735649 0.027 Uiso 1 1 calc R . . . .
C33 C 0.5690(2) 0.3912(2) 0.78749(14) 0.0211(7) Uani 1 1 d . . . . .
C34 C 0.4763(2) 0.38568(19) 0.79755(14) 0.0189(6) Uani 1 1 d . . . . .
C35 C 0.4320(2) 0.3708(2) 0.85455(13) 0.0207(7) Uani 1 1 d . . . . .
C36 C 0.6405(2) 0.3760(2) 0.83250(16) 0.0263(8) Uani 1 1 d . . . . .
H36A H 0.609337 0.356967 0.867382 0.032 Uiso 1 1 calc R . . . .
H36B H 0.686472 0.335080 0.820019 0.032 Uiso 1 1 calc R . . . .
C37 C 0.7590(3) 0.4512(3) 0.87967(16) 0.0322(9) Uani 1 1 d . . . . .
C38 C 0.8013(3) 0.5326(3) 0.88528(18) 0.0396(10) Uani 1 1 d . . . . .
H38A H 0.813084 0.554774 0.847705 0.059 Uiso 1 1 calc GR . . . .
H38B H 0.861063 0.528922 0.906017 0.059 Uiso 1 1 calc GR . . . .
H38C H 0.757546 0.567333 0.905812 0.059 Uiso 1 1 calc GR . . . .
O13 O -0.0806(3) 0.4839(2) 0.44798(15) 0.0566(9) Uani 1 1 d . . . . .
H13 H -0.048461 0.515983 0.428629 0.085 Uiso 1 1 calc GR . . . .
C39 C -0.0909(6) 0.5843(5) 0.5530(4) 0.104(3) Uani 1 1 d . . . . .
H39A H -0.127980 0.602028 0.520410 0.156 Uiso 1 1 calc GR . . . .
H39B H -0.068144 0.630861 0.573921 0.156 Uiso 1 1 calc GR . . . .
H39C H -0.130542 0.551381 0.577603 0.156 Uiso 1 1 calc GR . . . .
C40 C -0.0056(5) 0.5346(4) 0.5324(3) 0.0759(17) Uani 1 1 d . . . . .
H40A H 0.037616 0.569384 0.510626 0.091 Uiso 1 1 calc R . . . .
H40B H 0.029464 0.513908 0.565389 0.091 Uiso 1 1 calc R . . . .
C41 C -0.0348(5) 0.4687(4) 0.4975(2) 0.0785(19) Uani 1 1 d . . . . .
H41A H 0.022248 0.436967 0.488434 0.094 Uiso 1 1 calc R . . . .
H41B H -0.076482 0.434170 0.520510 0.094 Uiso 1 1 calc R . . . .
O15 O 0.3572(4) 0.3324(3) 0.5318(2) 0.0885(15) Uani 1 1 d . . . . .
H15A H 0.323976 0.374176 0.536301 0.133 Uiso 1 1 d G . . . .
H15B H 0.321371 0.300616 0.513687 0.133 Uiso 1 1 d G . . . .
O14 O 0.4964(5) 0.3631(4) 0.4484(3) 0.0580(19) Uani 0.5 1 d . . P A 1
H14A H 0.495274 0.341714 0.480894 0.087 Uiso 0.5 1 d R . P A 1
H14B H 0.512584 0.328484 0.424044 0.087 Uiso 0.5 1 d R . P A 1
O16 O 0.1131(6) 0.3273(5) 0.5938(3) 0.072(3) Uani 0.525(10) 1 d . U P B 1
H16A H 0.162737 0.320273 0.613345 0.108 Uiso 0.525(10) 1 d R . P B 1
H16B H 0.127697 0.349323 0.562655 0.108 Uiso 0.525(10) 1 d R . P B 1
O16A O 0.0914(7) 0.2384(6) 0.5929(4) 0.080(3) Uani 0.475(10) 1 d D U P B 2
H16C H 0.140435 0.208908 0.595060 0.119 Uiso 0.475(10) 1 d DR . P B 2
H16D H 0.079585 0.256308 0.559370 0.119 Uiso 0.475(10) 1 d DR . P B 2
O14A O 0.5229(15) 0.3001(11) 0.4137(10) 0.054(5) Uani 0.2 1 d . . P A -1
H14C H 0.521041 0.344651 0.430891 0.081 Uiso 0.2 1 d R . P A -1
H14D H 0.475401 0.272141 0.423241 0.081 Uiso 0.2 1 d R . P A -1
O14B O 0.5130(9) 0.2757(8) 0.4466(6) 0.051(3) Uani 0.3 1 d . . P C 2
H14E H 0.458240 0.257702 0.439105 0.076 Uiso 0.3 1 d R . P C 2
H14F H 0.521420 0.275262 0.482095 0.076 Uiso 0.3 1 d R . P C 2


_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 C7 1.766(3) . ?
S1 C8 1.804(4) . ?
S2 C12 1.796(4) . ?
S2 C13 1.817(4) . ?
O1 C9 1.229(4) . ?
O2 C11 1.200(4) . ?
O3 C16 1.251(4) . ?
O4 C16 1.242(4) . ?
O5 C17 1.447(5) . ?
O5 C18 1.349(5) . ?
O6 C18 1.207(6) . ?
N1 H1 0.8800 . ?
N1 C6 1.474(4) . ?
N1 C7 1.315(4) . ?
N2 H2 0.8800 . ?
N2 C3 1.474(4) . ?
N2 C7 1.312(4) . ?
N3 H3 0.8800 . ?
N3 C9 1.327(4) . ?
N3 C10 1.441(4) . ?
N4 C11 1.375(4) . ?
N4 C12 1.464(4) . ?
N4 C15 1.404(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C3 1.523(5) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2 C3 1.503(5) . ?
C3 H3A 1.0000 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C4 C6 1.514(5) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C5 C6 1.506(5) . ?
C6 H6 1.0000 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.521(5) . ?
C10 H10 1.0000 . ?
C10 C11 1.546(4) . ?
C10 C12 1.548(5) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.512(5) . ?
C14 C15 1.343(5) . ?
C14 C17 1.498(5) . ?
C15 C16 1.528(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.478(7) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
S3 C26 1.770(3) . ?
S3 C27 1.807(4) . ?
S4 C31 1.790(3) . ?
S4 C32 1.809(3) . ?
O7 C28 1.238(4) . ?
O8 C30 1.197(4) . ?
O9 C35 1.228(4) . ?
O10 C35 1.264(4) . ?
O11 C36 1.452(4) . ?
O11 C37 1.343(4) . ?
O12 C37 1.193(5) . ?
N5 H5 0.8800 . ?
N5 C22 1.481(4) . ?
N5 C26 1.308(5) . ?
N6 H6A 0.8800 . ?
N6 C25 1.466(5) . ?
N6 C26 1.309(4) . ?
N7 H7 0.8800 . ?
N7 C28 1.324(4) . ?
N7 C29 1.438(4) . ?
N8 C30 1.379(4) . ?
N8 C31 1.463(4) . ?
N8 C34 1.406(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20 C22 1.516(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 C22 1.513(6) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23 C25 1.499(7) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24 C25 1.507(8) . ?
C25 H25 1.0000 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.514(5) . ?
C29 H29 1.0000 . ?
C29 C30 1.547(5) . ?
C29 C31 1.548(4) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.515(5) . ?
C33 C34 1.337(5) . ?
C33 C36 1.493(5) . ?
C34 C35 1.511(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.495(6) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
O13 H13 0.8400 . ?
O13 C41 1.365(7) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C39 C40 1.545(10) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.441(9) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
O15 H15A 0.8500 . ?
O15 H15B 0.8509 . ?
O14 H14A 0.8498 . ?
O14 H14B 0.8499 . ?
O14 O14A 1.39(2) . ?
O16 H16A 0.8493 . ?
O16 H16B 0.8515 . ?
O16A H16C 0.8533 . ?
O16A H16D 0.8669 . ?
O16A O14B 1.472(15) 4_456 ?
O14A H14C 0.8503 . ?
O14A H14D 0.8498 . ?
O14B H14E 0.8497 . ?
O14B H14F 0.8501 . ?

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
C7 S1 C8 102.82(17) . . ?
C12 S2 C13 93.50(17) . . ?
C18 O5 C17 115.5(3) . . ?
C6 N1 H1 117.5 . . ?
C7 N1 H1 117.5 . . ?
C7 N1 C6 124.9(3) . . ?
C3 N2 H2 118.1 . . ?
C7 N2 H2 118.1 . . ?
C7 N2 C3 123.7(3) . . ?
C9 N3 H3 119.3 . . ?
C9 N3 C10 121.3(3) . . ?
C10 N3 H3 119.3 . . ?
C11 N4 C12 95.1(3) . . ?
C11 N4 C15 134.1(3) . . ?
C15 N4 C12 126.3(3) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C1 H1A 109.5 . . ?
C3 C1 H1B 109.5 . . ?
C3 C1 H1C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
N2 C3 C1 109.1(3) . . ?
N2 C3 C2 109.7(3) . . ?
N2 C3 H3A 108.4 . . ?
C1 C3 H3A 108.4 . . ?
C2 C3 C1 112.6(3) . . ?
C2 C3 H3A 108.4 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C4 H4A 109.5 . . ?
C6 C4 H4B 109.5 . . ?
C6 C4 H4C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
C6 C5 H5C 109.5 . . ?
N1 C6 C4 110.5(3) . . ?
N1 C6 C5 108.5(3) . . ?
N1 C6 H6 108.7 . . ?
C4 C6 H6 108.7 . . ?
C5 C6 C4 111.8(3) . . ?
C5 C6 H6 108.7 . . ?
N1 C7 S1 119.2(2) . . ?
N2 C7 S1 116.9(2) . . ?
N2 C7 N1 123.8(3) . . ?
S1 C8 H8A 108.9 . . ?
S1 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
C9 C8 S1 113.5(3) . . ?
C9 C8 H8A 108.9 . . ?
C9 C8 H8B 108.9 . . ?
O1 C9 N3 124.2(3) . . ?
O1 C9 C8 121.6(3) . . ?
N3 C9 C8 114.3(3) . . ?
N3 C10 H10 112.8 . . ?
N3 C10 C11 110.8(3) . . ?
N3 C10 C12 119.5(3) . . ?
C11 C10 H10 112.8 . . ?
C11 C10 C12 85.3(2) . . ?
C12 C10 H10 112.8 . . ?
O2 C11 N4 134.1(3) . . ?
O2 C11 C10 134.3(3) . . ?
N4 C11 C10 91.5(3) . . ?
S2 C12 H12 112.5 . . ?
N4 C12 S2 111.5(2) . . ?
N4 C12 C10 88.1(2) . . ?
N4 C12 H12 112.5 . . ?
C10 C12 S2 117.5(2) . . ?
C10 C12 H12 112.5 . . ?
S2 C13 H13A 108.3 . . ?
S2 C13 H13B 108.3 . . ?
H13A C13 H13B 107.4 . . ?
C14 C13 S2 115.8(2) . . ?
C14 C13 H13A 108.3 . . ?
C14 C13 H13B 108.3 . . ?
C15 C14 C13 124.8(3) . . ?
C15 C14 C17 122.3(3) . . ?
C17 C14 C13 112.9(3) . . ?
N4 C15 C16 115.1(3) . . ?
C14 C15 N4 118.7(3) . . ?
C14 C15 C16 126.1(3) . . ?
O3 C16 C15 117.3(3) . . ?
O4 C16 O3 126.3(3) . . ?
O4 C16 C15 116.4(3) . . ?
O5 C17 C14 106.7(3) . . ?
O5 C17 H17A 110.4 . . ?
O5 C17 H17B 110.4 . . ?
C14 C17 H17A 110.4 . . ?
C14 C17 H17B 110.4 . . ?
H17A C17 H17B 108.6 . . ?
O5 C18 C19 111.3(4) . . ?
O6 C18 O5 122.3(4) . . ?
O6 C18 C19 126.4(4) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C26 S3 C27 103.70(17) . . ?
C31 S4 C32 92.46(15) . . ?
C37 O11 C36 116.6(3) . . ?
C22 N5 H5 116.6 . . ?
C26 N5 H5 116.6 . . ?
C26 N5 C22 126.8(3) . . ?
C25 N6 H6A 116.8 . . ?
C26 N6 H6A 116.8 . . ?
C26 N6 C25 126.3(3) . . ?
C28 N7 H7 118.9 . . ?
C28 N7 C29 122.2(3) . . ?
C29 N7 H7 118.9 . . ?
C30 N8 C31 95.0(2) . . ?
C30 N8 C34 134.5(3) . . ?
C34 N8 C31 125.7(3) . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C20 H20A 109.5 . . ?
C22 C20 H20B 109.5 . . ?
C22 C20 H20C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
N5 C22 C20 109.2(3) . . ?
N5 C22 C21 108.3(3) . . ?
N5 C22 H22 108.7 . . ?
C20 C22 H22 108.7 . . ?
C21 C22 C20 113.2(3) . . ?
C21 C22 H22 108.7 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C23 H23A 109.5 . . ?
C25 C23 H23B 109.5 . . ?
C25 C23 H23C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
N6 C25 C23 109.8(4) . . ?
N6 C25 C24 109.8(4) . . ?
N6 C25 H25 109.2 . . ?
C23 C25 C24 109.7(4) . . ?
C23 C25 H25 109.2 . . ?
C24 C25 H25 109.2 . . ?
N5 C26 S3 118.3(3) . . ?
N5 C26 N6 124.8(3) . . ?
N6 C26 S3 116.8(3) . . ?
S3 C27 H27A 108.3 . . ?
S3 C27 H27B 108.3 . . ?
H27A C27 H27B 107.4 . . ?
C28 C27 S3 115.8(3) . . ?
C28 C27 H27A 108.3 . . ?
C28 C27 H27B 108.3 . . ?
O7 C28 N7 123.3(3) . . ?
O7 C28 C27 122.0(3) . . ?
N7 C28 C27 114.7(3) . . ?
N7 C29 H29 113.3 . . ?
N7 C29 C30 112.5(3) . . ?
N7 C29 C31 116.3(3) . . ?
C30 C29 H29 113.3 . . ?
C30 C29 C31 85.3(2) . . ?
C31 C29 H29 113.3 . . ?
O8 C30 N8 133.6(3) . . ?
O8 C30 C29 135.0(3) . . ?
N8 C30 C29 91.4(2) . . ?
S4 C31 H31 112.6 . . ?
N8 C31 S4 111.2(2) . . ?
N8 C31 C29 88.3(2) . . ?
N8 C31 H31 112.6 . . ?
C29 C31 S4 117.3(2) . . ?
C29 C31 H31 112.6 . . ?
S4 C32 H32A 108.6 . . ?
S4 C32 H32B 108.6 . . ?
H32A C32 H32B 107.5 . . ?
C33 C32 S4 114.8(2) . . ?
C33 C32 H32A 108.6 . . ?
C33 C32 H32B 108.6 . . ?
C34 C33 C32 123.9(3) . . ?
C34 C33 C36 121.7(3) . . ?
C36 C33 C32 114.3(3) . . ?
N8 C34 C35 115.5(3) . . ?
C33 C34 N8 119.2(3) . . ?
C33 C34 C35 125.3(3) . . ?
O9 C35 O10 125.3(3) . . ?
O9 C35 C34 119.3(3) . . ?
O10 C35 C34 115.4(3) . . ?
O11 C36 C33 106.1(3) . . ?
O11 C36 H36A 110.5 . . ?
O11 C36 H36B 110.5 . . ?
C33 C36 H36A 110.5 . . ?
C33 C36 H36B 110.5 . . ?
H36A C36 H36B 108.7 . . ?
O11 C37 C38 110.8(3) . . ?
O12 C37 O11 122.8(4) . . ?
O12 C37 C38 126.4(4) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C41 O13 H13 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
C40 C39 H39C 109.5 . . ?
C39 C40 H40A 109.3 . . ?
C39 C40 H40B 109.3 . . ?
H40A C40 H40B 107.9 . . ?
C41 C40 C39 111.7(7) . . ?
C41 C40 H40A 109.3 . . ?
C41 C40 H40B 109.3 . . ?
O13 C41 C40 119.1(6) . . ?
O13 C41 H41A 107.5 . . ?
O13 C41 H41B 107.5 . . ?
C40 C41 H41A 107.5 . . ?
C40 C41 H41B 107.5 . . ?
H41A C41 H41B 107.0 . . ?
H15A O15 H15B 104.5 . . ?
H14A O14 H14B 109.5 . . ?
O14A O14 H14A 102.8 . . ?
O14A O14 H14B 6.7 . . ?
H16A O16 H16B 109.4 . . ?
H16C O16A H16D 114.3 . . ?
O14B O16A H16C 124.0 4_456 . ?
O14B O16A H16D 47.6 4_456 . ?
O14 O14A H14C 16.7 . . ?
O14 O14A H14D 92.8 . . ?
H14C O14A H14D 109.4 . . ?
O16A O14B H14E 119.8 4_556 . ?
O16A O14B H14F 121.5 4_556 . ?
H14E O14B H14F 109.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C8 C9 O1 -73.3(4) . . . . ?
S1 C8 C9 N3 107.3(3) . . . . ?
S2 C13 C14 C15 24.7(5) . . . . ?
S2 C13 C14 C17 -158.0(3) . . . . ?
N3 C10 C11 O2 53.4(5) . . . . ?
N3 C10 C11 N4 -122.7(3) . . . . ?
N3 C10 C12 S2 0.6(4) . . . . ?
N3 C10 C12 N4 113.9(3) . . . . ?
N4 C15 C16 O3 -147.7(3) . . . . ?
N4 C15 C16 O4 31.9(4) . . . . ?
C3 N2 C7 S1 -6.3(5) . . . . ?
C3 N2 C7 N1 172.9(3) . . . . ?
C6 N1 C7 S1 179.9(3) . . . . ?
C6 N1 C7 N2 0.7(6) . . . . ?
C7 S1 C8 C9 82.3(3) . . . . ?
C7 N1 C6 C4 81.6(4) . . . . ?
C7 N1 C6 C5 -155.5(3) . . . . ?
C7 N2 C3 C1 148.9(3) . . . . ?
C7 N2 C3 C2 -87.3(4) . . . . ?
C8 S1 C7 N1 -18.6(3) . . . . ?
C8 S1 C7 N2 160.7(3) . . . . ?
C9 N3 C10 C11 -168.0(3) . . . . ?
C9 N3 C10 C12 95.5(4) . . . . ?
C10 N3 C9 O1 -6.5(6) . . . . ?
C10 N3 C9 C8 172.8(3) . . . . ?
C11 N4 C12 S2 115.9(2) . . . . ?
C11 N4 C12 C10 -3.0(3) . . . . ?
C11 N4 C15 C14 -143.0(4) . . . . ?
C11 N4 C15 C16 39.9(5) . . . . ?
C11 C10 C12 S2 -110.7(2) . . . . ?
C11 C10 C12 N4 2.7(2) . . . . ?
C12 S2 C13 C14 -48.8(3) . . . . ?
C12 N4 C11 O2 -173.1(4) . . . . ?
C12 N4 C11 C10 3.0(3) . . . . ?
C12 N4 C15 C14 6.7(5) . . . . ?
C12 N4 C15 C16 -170.3(3) . . . . ?
C12 C10 C11 O2 173.3(4) . . . . ?
C12 C10 C11 N4 -2.9(2) . . . . ?
C13 S2 C12 N4 55.2(3) . . . . ?
C13 S2 C12 C10 154.7(3) . . . . ?
C13 C14 C15 N4 3.3(5) . . . . ?
C13 C14 C15 C16 -179.9(3) . . . . ?
C13 C14 C17 O5 75.7(4) . . . . ?
C14 C15 C16 O3 35.4(5) . . . . ?
C14 C15 C16 O4 -145.0(4) . . . . ?
C15 N4 C11 O2 -17.2(6) . . . . ?
C15 N4 C11 C10 159.0(3) . . . . ?
C15 N4 C12 S2 -42.8(4) . . . . ?
C15 N4 C12 C10 -161.7(3) . . . . ?
C15 C14 C17 O5 -106.9(4) . . . . ?
C17 O5 C18 O6 -0.7(6) . . . . ?
C17 O5 C18 C19 178.3(4) . . . . ?
C17 C14 C15 N4 -173.7(3) . . . . ?
C17 C14 C15 C16 3.0(5) . . . . ?
C18 O5 C17 C14 -176.1(3) . . . . ?
S3 C27 C28 O7 65.3(5) . . . . ?
S3 C27 C28 N7 -117.0(3) . . . . ?
S4 C32 C33 C34 27.4(5) . . . . ?
S4 C32 C33 C36 -155.0(3) . . . . ?
N7 C29 C30 O8 61.0(5) . . . . ?
N7 C29 C30 N8 -118.0(3) . . . . ?
N7 C29 C31 S4 1.1(4) . . . . ?
N7 C29 C31 N8 114.2(3) . . . . ?
N8 C34 C35 O9 -139.7(3) . . . . ?
N8 C34 C35 O10 39.5(4) . . . . ?
C22 N5 C26 S3 -174.3(3) . . . . ?
C22 N5 C26 N6 6.6(6) . . . . ?
C25 N6 C26 S3 5.3(5) . . . . ?
C25 N6 C26 N5 -175.6(4) . . . . ?
C26 S3 C27 C28 -82.3(3) . . . . ?
C26 N5 C22 C20 106.2(4) . . . . ?
C26 N5 C22 C21 -130.2(4) . . . . ?
C26 N6 C25 C23 151.2(4) . . . . ?
C26 N6 C25 C24 -88.2(5) . . . . ?
C27 S3 C26 N5 31.2(3) . . . . ?
C27 S3 C26 N6 -149.6(3) . . . . ?
C28 N7 C29 C30 -163.2(3) . . . . ?
C28 N7 C29 C31 100.8(4) . . . . ?
C29 N7 C28 O7 5.1(6) . . . . ?
C29 N7 C28 C27 -172.5(3) . . . . ?
C30 N8 C31 S4 117.1(2) . . . . ?
C30 N8 C31 C29 -1.6(2) . . . . ?
C30 N8 C34 C33 -146.1(4) . . . . ?
C30 N8 C34 C35 35.7(5) . . . . ?
C30 C29 C31 S4 -111.6(2) . . . . ?
C30 C29 C31 N8 1.4(2) . . . . ?
C31 S4 C32 C33 -52.9(3) . . . . ?
C31 N8 C30 O8 -177.5(4) . . . . ?
C31 N8 C30 C29 1.6(2) . . . . ?
C31 N8 C34 C33 2.9(5) . . . . ?
C31 N8 C34 C35 -175.3(3) . . . . ?
C31 C29 C30 O8 177.6(4) . . . . ?
C31 C29 C30 N8 -1.5(2) . . . . ?
C32 S4 C31 N8 57.6(2) . . . . ?
C32 S4 C31 C29 157.0(2) . . . . ?
C32 C33 C34 N8 4.7(5) . . . . ?
C32 C33 C34 C35 -177.2(3) . . . . ?
C32 C33 C36 O11 68.0(4) . . . . ?
C33 C34 C35 O9 42.2(5) . . . . ?
C33 C34 C35 O10 -138.6(4) . . . . ?
C34 N8 C30 O8 -22.4(6) . . . . ?
C34 N8 C30 C29 156.7(3) . . . . ?
C34 N8 C31 S4 -41.2(4) . . . . ?
C34 N8 C31 C29 -160.0(3) . . . . ?
C34 C33 C36 O11 -114.3(4) . . . . ?
C36 O11 C37 O12 0.4(5) . . . . ?
C36 O11 C37 C38 179.5(3) . . . . ?
C36 C33 C34 N8 -172.7(3) . . . . ?
C36 C33 C34 C35 5.3(6) . . . . ?
C37 O11 C36 C33 -176.6(3) . . . . ?
C39 C40 C41 O13 62.1(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.254
_oxdiff_exptl_absorpt_empirical_full_min 0.670
