# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_wze031
_database_code_depnum_ccdc_archive 'CCDC 2351997'
loop_
_audit_author_name
_audit_author_address
'Yuqiao Zhou'
;College of Chemistry, Sichuan University, Chengdu, China
China
;
_audit_update_record             
;
2024-04-29 deposited with the CCDC.	2025-04-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H28 N2 O5 S'
_chemical_formula_sum            'C35 H28 N2 O5 S'
_chemical_formula_weight         588.65

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

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.0966(3)
_cell_length_b                   12.2949(5)
_cell_length_c                   14.6504(5)
_cell_angle_alpha                104.644(2)
_cell_angle_beta                 102.9300(10)
_cell_angle_gamma                111.5660(10)
_cell_volume                     1379.99(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9196
_cell_measurement_theta_min      3.33
_cell_measurement_theta_max      68.31

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_F_000             616
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.298
_exptl_crystal_size_mid          0.237
_exptl_crystal_size_min          0.084
_exptl_absorpt_coefficient_mu    1.449
_shelx_estimated_absorpt_T_min   0.672
_shelx_estimated_absorpt_T_max   0.888
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.8460
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40336
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.331
_diffrn_reflns_theta_max         68.327
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             5008
_reflns_number_gt                4494
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0287P)²+0.9944P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5008
_refine_ls_number_parameters     390
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0363
_refine_ls_wR_factor_ref         0.0880
_refine_ls_wR_factor_gt          0.0832
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S S 0.62061(5) 0.84196(3) 0.80553(3) 0.02005(10) Uani 1 1 d . . . . .
O1 O 0.51226(15) 0.82215(11) 0.86314(9) 0.0264(3) Uani 1 1 d . . . . .
O2 O 0.67492(15) 0.95444(10) 0.78367(9) 0.0269(3) Uani 1 1 d . . . . .
O3 O 0.49371(15) 0.53133(11) 0.81425(8) 0.0245(3) Uani 1 1 d . . . . .
O4 O 0.31214(17) 0.54076(13) 0.89359(9) 0.0331(3) Uani 1 1 d . . . . .
O5 O 0.03508(15) 0.34160(11) 0.37740(8) 0.0278(3) Uani 1 1 d . . . . .
N1 N 0.51326(16) 0.72366(12) 0.69431(10) 0.0194(3) Uani 1 1 d . . . . .
N2 N -0.11441(16) 0.24699(12) 0.46510(10) 0.0201(3) Uani 1 1 d . . . . .
C2 C 0.7988(2) 0.82508(15) 0.86138(12) 0.0214(3) Uani 1 1 d . . . . .
C3 C 0.8420(2) 0.84029(15) 0.96245(12) 0.0236(3) Uani 1 1 d . . . . .
H3A H 0.772005 0.853427 0.998973 0.028 Uiso 1 1 calc R U . . .
C4 C 0.9892(2) 0.83599(16) 1.00920(12) 0.0254(3) Uani 1 1 d . . . . .
H4A H 1.019795 0.846421 1.078366 0.030 Uiso 1 1 calc R U . . .
C5 C 1.0929(2) 0.81667(16) 0.95656(12) 0.0263(4) Uani 1 1 d . . . . .
C6 C 1.0464(2) 0.80274(18) 0.85564(13) 0.0312(4) Uani 1 1 d . . . . .
H6A H 1.116638 0.790257 0.819062 0.037 Uiso 1 1 calc R U . . .
C7 C 0.9004(2) 0.80662(18) 0.80730(13) 0.0304(4) Uani 1 1 d . . . . .
H7A H 0.870206 0.796821 0.738266 0.037 Uiso 1 1 calc R U . . .
C8 C 1.2505(3) 0.8084(2) 1.00562(14) 0.0374(4) Uani 1 1 d . . . . .
H8A H 1.279630 0.839666 1.078930 0.056 Uiso 1 1 calc R U . . .
H8B H 1.343500 0.859661 0.988416 0.056 Uiso 1 1 calc R U . . .
H8C H 1.230886 0.720592 0.981473 0.056 Uiso 1 1 calc R U . . .
C11 C 0.5348(2) 0.72155(15) 0.60062(12) 0.0197(3) Uani 1 1 d . . . . .
C12 C 0.6583(2) 0.80945(16) 0.58029(13) 0.0244(3) Uani 1 1 d . . . . .
H12A H 0.745784 0.884798 0.632380 0.029 Uiso 1 1 calc R U . . .
C13 C 0.6479(2) 0.78204(17) 0.48070(13) 0.0279(4) Uani 1 1 d . . . . .
H13A H 0.729834 0.840245 0.464162 0.033 Uiso 1 1 calc R U . . .
C14 C 0.5202(2) 0.67113(17) 0.40397(13) 0.0280(4) Uani 1 1 d . . . . .
H14A H 0.518523 0.654785 0.336703 0.034 Uiso 1 1 calc R U . . .
C15 C 0.3962(2) 0.58463(16) 0.42384(12) 0.0239(3) Uani 1 1 d . . . . .
H15A H 0.309155 0.509727 0.371104 0.029 Uiso 1 1 calc R U . . .
C16 C 0.40227(19) 0.61022(14) 0.52377(12) 0.0189(3) Uani 1 1 d . . . . .
C17 C 0.2987(2) 0.54606(14) 0.57294(11) 0.0192(3) Uani 1 1 d . . . . .
C18 C 0.36634(19) 0.61491(14) 0.67267(11) 0.0186(3) Uani 1 1 d . . . . .
C19 C 0.2627(2) 0.56012(14) 0.73115(11) 0.0194(3) Uani 1 1 d . . . . .
H19A H 0.211348 0.616092 0.754789 0.023 Uiso 1 1 calc R U . . .
C20 C 0.12194(19) 0.43880(14) 0.64477(12) 0.0189(3) Uani 1 1 d . . . . .
C21 C 0.14493(19) 0.43619(14) 0.55542(12) 0.0187(3) Uani 1 1 d . . . . .
C22 C 0.0233(2) 0.34084(14) 0.45914(12) 0.0203(3) Uani 1 1 d . . . . .
C23 C 0.3567(2) 0.54278(14) 0.82251(12) 0.0211(3) Uani 1 1 d . . . . .
C24 C 0.5924(2) 0.51811(17) 0.90086(13) 0.0288(4) Uani 1 1 d . . . . .
H24A H 0.519961 0.445801 0.914356 0.035 Uiso 1 1 calc R U . . .
H24B H 0.638350 0.595133 0.961617 0.035 Uiso 1 1 calc R U . . .
C25 C 0.7336(3) 0.4974(2) 0.87648(15) 0.0395(5) Uani 1 1 d . . . . .
H25A H 0.808862 0.497761 0.936097 0.059 Uiso 1 1 calc R U . . .
H25B H 0.797168 0.564845 0.856139 0.059 Uiso 1 1 calc R U . . .
H25C H 0.687041 0.416088 0.821236 0.059 Uiso 1 1 calc R U . . .
C31 C -0.0220(2) 0.34220(15) 0.64854(12) 0.0205(3) Uani 1 1 d . . . . .
C32 C -0.1369(2) 0.24315(14) 0.55596(12) 0.0202(3) Uani 1 1 d . . . . .
C33 C -0.2720(2) 0.14043(16) 0.55661(13) 0.0261(4) Uani 1 1 d . . . . .
H33A H -0.346383 0.071605 0.495365 0.031 Uiso 1 1 calc R U . . .
C34 C -0.2968(2) 0.13926(17) 0.64583(14) 0.0295(4) Uani 1 1 d . . . . .
H34A H -0.387835 0.069075 0.645589 0.035 Uiso 1 1 calc R U . . .
C35 C -0.1904(2) 0.23932(17) 0.73609(14) 0.0292(4) Uani 1 1 d . . . . .
H35A H -0.211346 0.238767 0.796694 0.035 Uiso 1 1 calc R U . . .
C36 C -0.0545(2) 0.33938(16) 0.73767(13) 0.0240(3) Uani 1 1 d . . . . .
H36A H 0.018265 0.407356 0.799695 0.029 Uiso 1 1 calc R U . . .
C41 C -0.2479(2) 0.15801(15) 0.36840(12) 0.0212(3) Uani 1 1 d . . . . .
H41A H -0.247618 0.201689 0.320142 0.025 Uiso 1 1 calc R U . . .
H41B H -0.358083 0.134139 0.378160 0.025 Uiso 1 1 calc R U . . .
C42 C -0.2346(2) 0.03884(15) 0.32150(12) 0.0210(3) Uani 1 1 d . . . . .
C43 C -0.1083(2) 0.01198(16) 0.36591(13) 0.0267(4) Uani 1 1 d . . . . .
H43A H -0.026263 0.068686 0.430288 0.032 Uiso 1 1 calc R U . . .
C44 C -0.1001(2) -0.09719(17) 0.31732(15) 0.0320(4) Uani 1 1 d . . . . .
H44A H -0.011852 -0.114190 0.348359 0.038 Uiso 1 1 calc R U . . .
C45 C -0.2196(2) -0.18139(17) 0.22395(15) 0.0342(4) Uani 1 1 d . . . . .
H45A H -0.214397 -0.256382 0.191027 0.041 Uiso 1 1 calc R U . . .
C46 C -0.3463(3) -0.15530(19) 0.17923(16) 0.0405(5) Uani 1 1 d . . . . .
H46A H -0.428644 -0.212377 0.115036 0.049 Uiso 1 1 calc R U . . .
C48 C -0.3540(2) -0.04608(18) 0.22764(15) 0.0354(4) Uani 1 1 d . . . . .
H48A H -0.441916 -0.029021 0.196291 0.042 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S O1 1.4292(12) . ?
S O2 1.4324(12) . ?
S N1 1.6642(13) . ?
S C2 1.7547(16) . ?
O3 C23 1.332(2) . ?
O3 C24 1.4643(19) . ?
O4 C23 1.202(2) . ?
O5 C22 1.228(2) . ?
N1 C18 1.399(2) . ?
N1 C11 1.424(2) . ?
N2 C22 1.395(2) . ?
N2 C32 1.401(2) . ?
N2 C41 1.466(2) . ?
C2 C7 1.388(2) . ?
C2 C3 1.388(2) . ?
C3 C4 1.387(2) . ?
C4 C5 1.392(2) . ?
C5 C6 1.390(2) . ?
C5 C8 1.505(2) . ?
C6 C7 1.382(3) . ?
C11 C12 1.393(2) . ?
C11 C16 1.412(2) . ?
C12 C13 1.385(2) . ?
C13 C14 1.396(3) . ?
C14 C15 1.382(2) . ?
C15 C16 1.401(2) . ?
C16 C17 1.440(2) . ?
C17 C18 1.349(2) . ?
C17 C21 1.457(2) . ?
C18 C19 1.504(2) . ?
C19 C23 1.528(2) . ?
C19 C20 1.543(2) . ?
C20 C21 1.365(2) . ?
C20 C31 1.432(2) . ?
C21 C22 1.449(2) . ?
C24 C25 1.497(3) . ?
C31 C36 1.408(2) . ?
C31 C32 1.418(2) . ?
C32 C33 1.406(2) . ?
C33 C34 1.378(3) . ?
C34 C35 1.389(3) . ?
C35 C36 1.377(2) . ?
C41 C42 1.514(2) . ?
C42 C43 1.380(2) . ?
C42 C48 1.390(2) . ?
C43 C44 1.389(3) . ?
C44 C45 1.384(3) . ?
C45 C46 1.379(3) . ?
C46 C48 1.386(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 S O2 120.12(7) . . ?
O1 S N1 105.55(7) . . ?
O2 S N1 105.81(7) . . ?
O1 S C2 109.02(7) . . ?
O2 S C2 108.84(8) . . ?
N1 S C2 106.65(7) . . ?
C23 O3 C24 114.84(13) . . ?
C18 N1 C11 106.65(12) . . ?
C18 N1 S 125.38(11) . . ?
C11 N1 S 127.24(11) . . ?
C22 N2 C32 123.72(13) . . ?
C22 N2 C41 115.46(13) . . ?
C32 N2 C41 120.46(13) . . ?
C7 C2 C3 121.16(15) . . ?
C7 C2 S 120.25(13) . . ?
C3 C2 S 118.41(12) . . ?
C4 C3 C2 118.88(15) . . ?
C3 C4 C5 121.17(15) . . ?
C6 C5 C4 118.43(16) . . ?
C6 C5 C8 119.86(16) . . ?
C4 C5 C8 121.71(16) . . ?
C7 C6 C5 121.54(16) . . ?
C6 C7 C2 118.82(16) . . ?
C12 C11 C16 122.16(15) . . ?
C12 C11 N1 129.62(15) . . ?
C16 C11 N1 108.21(13) . . ?
C13 C12 C11 116.97(15) . . ?
C12 C13 C14 121.73(16) . . ?
C15 C14 C13 121.36(15) . . ?
C14 C15 C16 118.29(15) . . ?
C15 C16 C11 119.46(14) . . ?
C15 C16 C17 134.48(15) . . ?
C11 C16 C17 106.06(13) . . ?
C18 C17 C16 108.70(14) . . ?
C18 C17 C21 107.53(14) . . ?
C16 C17 C21 143.74(14) . . ?
C17 C18 N1 110.37(14) . . ?
C17 C18 C19 113.31(14) . . ?
N1 C18 C19 136.24(14) . . ?
C18 C19 C23 116.20(13) . . ?
C18 C19 C20 99.41(12) . . ?
C23 C19 C20 116.17(13) . . ?
C21 C20 C31 121.13(14) . . ?
C21 C20 C19 109.88(13) . . ?
C31 C20 C19 128.88(14) . . ?
C20 C21 C22 122.82(14) . . ?
C20 C21 C17 109.77(14) . . ?
C22 C21 C17 127.26(14) . . ?
O5 C22 N2 121.18(14) . . ?
O5 C22 C21 124.02(14) . . ?
N2 C22 C21 114.78(13) . . ?
O4 C23 O3 124.31(15) . . ?
O4 C23 C19 123.57(15) . . ?
O3 C23 C19 112.12(13) . . ?
O3 C24 C25 107.95(14) . . ?
C36 C31 C32 118.77(15) . . ?
C36 C31 C20 124.20(15) . . ?
C32 C31 C20 117.02(14) . . ?
N2 C32 C33 120.49(15) . . ?
N2 C32 C31 120.28(14) . . ?
C33 C32 C31 119.23(15) . . ?
C34 C33 C32 120.19(16) . . ?
C33 C34 C35 120.87(16) . . ?
C36 C35 C34 119.94(16) . . ?
C35 C36 C31 120.84(16) . . ?
N2 C41 C42 115.66(13) . . ?
C43 C42 C48 118.64(15) . . ?
C43 C42 C41 123.45(14) . . ?
C48 C42 C41 117.89(14) . . ?
C42 C43 C44 120.59(16) . . ?
C45 C44 C43 120.41(17) . . ?
C46 C45 C44 119.31(17) . . ?
C45 C46 C48 120.20(17) . . ?
C46 C48 C42 120.84(17) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 S N1 C18 -13.02(15) . . . . ?
O2 S N1 C18 -141.36(13) . . . . ?
C2 S N1 C18 102.85(14) . . . . ?
O1 S N1 C11 155.89(13) . . . . ?
O2 S N1 C11 27.56(15) . . . . ?
C2 S N1 C11 -88.23(14) . . . . ?
O1 S C2 C7 162.93(14) . . . . ?
O2 S C2 C7 -64.34(16) . . . . ?
N1 S C2 C7 49.40(16) . . . . ?
O1 S C2 C3 -21.94(15) . . . . ?
O2 S C2 C3 110.79(14) . . . . ?
N1 S C2 C3 -135.47(13) . . . . ?
C7 C2 C3 C4 -0.4(3) . . . . ?
S C2 C3 C4 -175.49(13) . . . . ?
C2 C3 C4 C5 -0.1(3) . . . . ?
C3 C4 C5 C6 0.5(3) . . . . ?
C3 C4 C5 C8 -178.38(17) . . . . ?
C4 C5 C6 C7 -0.6(3) . . . . ?
C8 C5 C6 C7 178.38(18) . . . . ?
C5 C6 C7 C2 0.1(3) . . . . ?
C3 C2 C7 C6 0.4(3) . . . . ?
S C2 C7 C6 175.39(15) . . . . ?
C18 N1 C11 C12 178.00(16) . . . . ?
S N1 C11 C12 7.4(2) . . . . ?
C18 N1 C11 C16 -1.12(17) . . . . ?
S N1 C11 C16 -171.71(11) . . . . ?
C16 C11 C12 C13 -1.2(2) . . . . ?
N1 C11 C12 C13 179.80(16) . . . . ?
C11 C12 C13 C14 -0.4(3) . . . . ?
C12 C13 C14 C15 1.3(3) . . . . ?
C13 C14 C15 C16 -0.6(3) . . . . ?
C14 C15 C16 C11 -0.9(2) . . . . ?
C14 C15 C16 C17 179.32(17) . . . . ?
C12 C11 C16 C15 1.8(2) . . . . ?
N1 C11 C16 C15 -178.96(13) . . . . ?
C12 C11 C16 C17 -178.33(14) . . . . ?
N1 C11 C16 C17 0.87(17) . . . . ?
C15 C16 C17 C18 179.50(17) . . . . ?
C11 C16 C17 C18 -0.29(17) . . . . ?
C15 C16 C17 C21 -3.1(4) . . . . ?
C11 C16 C17 C21 177.1(2) . . . . ?
C16 C17 C18 N1 -0.42(18) . . . . ?
C21 C17 C18 N1 -178.78(12) . . . . ?
C16 C17 C18 C19 176.81(12) . . . . ?
C21 C17 C18 C19 -1.56(18) . . . . ?
C11 N1 C18 C17 0.96(17) . . . . ?
S N1 C18 C17 171.77(11) . . . . ?
C11 N1 C18 C19 -175.36(16) . . . . ?
S N1 C18 C19 -4.6(3) . . . . ?
C17 C18 C19 C23 128.28(15) . . . . ?
N1 C18 C19 C23 -55.5(2) . . . . ?
C17 C18 C19 C20 2.83(16) . . . . ?
N1 C18 C19 C20 179.08(17) . . . . ?
C18 C19 C20 C21 -3.16(16) . . . . ?
C23 C19 C20 C21 -128.61(14) . . . . ?
C18 C19 C20 C31 -179.24(15) . . . . ?
C23 C19 C20 C31 55.3(2) . . . . ?
C31 C20 C21 C22 3.2(2) . . . . ?
C19 C20 C21 C22 -173.23(14) . . . . ?
C31 C20 C21 C17 178.97(14) . . . . ?
C19 C20 C21 C17 2.54(17) . . . . ?
C18 C17 C21 C20 -0.68(18) . . . . ?
C16 C17 C21 C20 -178.1(2) . . . . ?
C18 C17 C21 C22 174.86(15) . . . . ?
C16 C17 C21 C22 -2.5(3) . . . . ?
C32 N2 C22 O5 -178.21(14) . . . . ?
C41 N2 C22 O5 -5.1(2) . . . . ?
C32 N2 C22 C21 0.2(2) . . . . ?
C41 N2 C22 C21 173.35(13) . . . . ?
C20 C21 C22 O5 174.48(15) . . . . ?
C17 C21 C22 O5 -0.5(3) . . . . ?
C20 C21 C22 N2 -3.9(2) . . . . ?
C17 C21 C22 N2 -178.89(14) . . . . ?
C24 O3 C23 O4 -1.2(2) . . . . ?
C24 O3 C23 C19 178.29(13) . . . . ?
C18 C19 C23 O4 154.61(16) . . . . ?
C20 C19 C23 O4 -88.97(19) . . . . ?
C18 C19 C23 O3 -24.86(19) . . . . ?
C20 C19 C23 O3 91.56(16) . . . . ?
C23 O3 C24 C25 176.12(15) . . . . ?
C21 C20 C31 C36 -179.48(15) . . . . ?
C19 C20 C31 C36 -3.8(3) . . . . ?
C21 C20 C31 C32 1.2(2) . . . . ?
C19 C20 C31 C32 176.92(14) . . . . ?
C22 N2 C32 C33 -175.01(14) . . . . ?
C41 N2 C32 C33 12.2(2) . . . . ?
C22 N2 C32 C31 4.1(2) . . . . ?
C41 N2 C32 C31 -168.69(14) . . . . ?
C36 C31 C32 N2 175.91(14) . . . . ?
C20 C31 C32 N2 -4.8(2) . . . . ?
C36 C31 C32 C33 -4.9(2) . . . . ?
C20 C31 C32 C33 174.39(14) . . . . ?
N2 C32 C33 C34 -177.75(15) . . . . ?
C31 C32 C33 C34 3.1(2) . . . . ?
C32 C33 C34 C35 0.5(3) . . . . ?
C33 C34 C35 C36 -2.3(3) . . . . ?
C34 C35 C36 C31 0.4(3) . . . . ?
C32 C31 C36 C35 3.2(2) . . . . ?
C20 C31 C36 C35 -176.03(15) . . . . ?
C22 N2 C41 C42 93.31(16) . . . . ?
C32 N2 C41 C42 -93.31(17) . . . . ?
N2 C41 C42 C43 1.1(2) . . . . ?
N2 C41 C42 C48 -177.24(15) . . . . ?
C48 C42 C43 C44 0.5(3) . . . . ?
C41 C42 C43 C44 -177.85(16) . . . . ?
C42 C43 C44 C45 -0.7(3) . . . . ?
C43 C44 C45 C46 0.5(3) . . . . ?
C44 C45 C46 C48 -0.3(3) . . . . ?
C45 C46 C48 C42 0.1(3) . . . . ?
C43 C42 C48 C46 -0.3(3) . . . . ?
C41 C42 C48 C46 178.19(19) . . . . ?

_refine_diff_density_max         0.277
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.047



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: EA, Hexane'
####################################################################### 
# 
# 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_20250407-yanhl-qwl-2_auto
_database_code_depnum_ccdc_archive 'CCDC 2441470'
loop_
_audit_author_name
_audit_author_address
'xu Fuxing'
;Chongqing university
China
;
_audit_update_record             
;
2025-04-07 deposited with the CCDC.	2025-04-30 downloaded from the CCDC.
;
_audit_creation_date             2025-04-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H36 N2 O5 S2'
_chemical_formula_sum            'C42 H36 N2 O5 S2'
_chemical_formula_weight         712.85
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N S'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.7401(2)
_cell_length_b                   18.2838(3)
_cell_length_c                   18.5074(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.7610(10)
_cell_angle_gamma                90
_cell_volume                     3630.08(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10737
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      69.8830
_cell_measurement_theta_min      3.3970
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.720
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.117a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23365
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.128
_diffrn_reflns_theta_min         3.400
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0892
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -67.00  10.00   1.00    1.00    --    0.00 -57.00 -60.00   77
  2  ω    -11.00  16.00   1.00    1.00    --    0.00  57.00  60.00   27
  3  ω     79.00 123.00   1.00    1.52    --   54.00  57.00 120.00   44
  4  ω     79.00 116.00   1.00    1.52    --   54.00  19.00 -90.00   37
  5  ω    -15.00  73.00   1.00    1.52    --   54.00 -57.00 -30.00   88
  6  ω     24.00 102.00   1.00    1.52    --   54.00-125.00 -60.00   78
  7  ω     10.00  41.00   1.00    1.52    --   54.00  19.00 -90.00   31
  8  ω     26.00  68.00   1.00    1.52    --   54.00-125.00-180.00   42
  9  ω     96.00 130.00   1.00    1.52    --  108.00 -50.00  30.00   34
 10  ω     90.00 172.00   1.00    1.52    --  108.00  38.00-120.00   82
 11  ω     81.00 110.00   1.00    1.52    --  108.00-111.00 -60.00   29
 12  ω     83.00 110.00   1.00    1.52    --  108.00-111.00-120.00   27
 13  ω     89.00 121.00   1.00    1.52    --  108.00  77.00 -60.00   32
 14  ω    110.00 178.00   1.00    1.52    --  108.00  50.00-150.00   68
 15  ω     40.00  80.00   1.00    1.52    --  108.00 -50.00  30.00   40
 16  ω     58.00  83.00   1.00    1.52    --  108.00 -63.00  60.00   25
 17  ω     89.00 175.00   1.00    1.52    --  108.00  63.00 120.00   86
 18  ω     93.00 119.00   1.00    1.52    --  108.00  63.00-180.00   26
 19  ω     94.00 119.00   1.00    1.52    --  108.00 -38.00 -30.00   25
 20  ω     36.00  67.00   1.00    1.52    --  108.00 -38.00 -30.00   31
 21  ω     86.00 175.00   1.00    1.52    --  108.00  63.00 -90.00   89
 22  ω     97.00 129.00   1.00    1.52    --  108.00 -63.00  60.00   32
 23  ω    138.00 163.00   1.00    1.52    --  108.00  63.00  60.00   25
 24  ω     79.00 147.00   1.00    1.52    --  108.00  77.00 150.00   68
 25  ω     36.00 111.00   1.00    1.52    --  108.00-111.00  30.00   75
 26  ω     68.00  94.00   1.00    1.52    --  108.00 -50.00 -90.00   26
 27  ω    100.00 147.00   1.00    1.52    --  108.00  38.00 -60.00   47
 28  ω     66.00  92.00   1.00    1.52    --  108.00 -25.00  30.00   26
 29  ω     98.00 123.00   1.00    1.52    --  108.00 -25.00  30.00   25
 30  ω    130.00 158.00   1.00    1.52    --  108.00  38.00 150.00   28
 31  ω     94.00 129.00   1.00    1.52    --  108.00 -91.00  30.00   35
 32  ω     50.00  88.00   1.00    1.52    --  108.00 -91.00  30.00   38
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0283144000
_diffrn_orient_matrix_UB_12      0.0086901000
_diffrn_orient_matrix_UB_13      0.0803731000
_diffrn_orient_matrix_UB_21      0.0581627000
_diffrn_orient_matrix_UB_22      -0.0755784000
_diffrn_orient_matrix_UB_23      0.0163415000
_diffrn_orient_matrix_UB_31      0.1281578000
_diffrn_orient_matrix_UB_32      0.0362611000
_diffrn_orient_matrix_UB_33      0.0148253000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5804
_reflns_number_total             6887
_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 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.207
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         6887
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0415
_refine_ls_restrained_S_all      1.037
_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)+(0.0661P)²+0.7858P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1143
_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
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00D(H00A,H00B), C011(H01A,H01B), C012(H01C,H01D)
2.b Aromatic/amide H refined with riding coordinates:
 C00M(H00M), C00N(H00N), C00P(H00P), C00Q(H00Q), C00S(H00S), C00U(H00U),
 C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010),
 C013(H013), C014(H014), C017(H017), C018(H018), C019(H019), C01A(H01H),
 C01B(H01I), C01C(H01J), C01F(H01Q)
2.c Idealised Me refined as rotating group:
 C016(H01E,H01F,H01G), C01D(H01K,H01L,H01M), C01E(H01N,H01O,H01P)
;
_atom_sites_solution_hydrogens   geom
_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
S001 S 0.71155(5) 0.51081(3) 0.75190(3) 0.06274(15) Uani 1 1 d . . . . .
S002 S 0.75290(5) 0.75425(3) 0.52233(2) 0.06480(15) Uani 1 1 d . . . . .
O003 O 0.43017(12) 0.47065(7) 0.69329(7) 0.0590(3) Uani 1 1 d . . . . .
O004 O 0.52451(13) 0.44815(7) 0.59016(7) 0.0647(3) Uani 1 1 d . . . . .
N005 N 0.77378(13) 0.70887(8) 0.60077(8) 0.0515(3) Uani 1 1 d . . . . .
O006 O 0.71962(17) 0.69975(9) 0.46990(7) 0.0810(4) Uani 1 1 d . . . . .
N007 N 0.42440(14) 0.64393(9) 0.76524(8) 0.0565(4) Uani 1 1 d . . . . .
O008 O 0.56912(15) 0.59267(10) 0.84140(7) 0.0825(5) Uani 1 1 d . . . . .
O009 O 0.86187(17) 0.79721(10) 0.51583(10) 0.0938(5) Uani 1 1 d . . . . .
C00A C 0.49869(15) 0.48871(9) 0.63791(9) 0.0484(4) Uani 1 1 d . . . . .
C00B C 0.69166(15) 0.65371(9) 0.62089(8) 0.0466(3) Uani 1 1 d . . . . .
C00C C 0.68690(15) 0.65082(9) 0.69314(8) 0.0461(3) Uani 1 1 d . . . . .
C00D C 0.62389(15) 0.59267(9) 0.58237(8) 0.0476(4) Uani 1 1 d . . . . .
H00A H 0.679758 0.553490 0.569789 0.057 Uiso 1 1 calc R U . . .
H00B H 0.577643 0.609553 0.539236 0.057 Uiso 1 1 calc R U . . .
C00E C 0.53563(15) 0.56924(9) 0.64293(8) 0.0449(3) Uani 1 1 d . . . . .
C00F C 0.41664(15) 0.61522(9) 0.63620(9) 0.0472(4) Uani 1 1 d . . . . .
C00G C 0.81926(15) 0.74270(9) 0.66677(10) 0.0510(4) Uani 1 1 d . . . . .
C00H C 0.76871(15) 0.70553(9) 0.72507(9) 0.0487(4) Uani 1 1 d . . . . .
C00I C 0.36866(16) 0.65180(10) 0.69500(10) 0.0529(4) Uani 1 1 d . . . . .
C00J C 0.61138(15) 0.58709(9) 0.71584(8) 0.0463(3) Uani 1 1 d . . . . .
C00K C 0.83106(16) 0.50059(10) 0.69007(10) 0.0540(4) Uani 1 1 d . . . . .
C00L C 0.53275(17) 0.60651(10) 0.77998(9) 0.0544(4) Uani 1 1 d . . . . .
C00M C 0.35262(17) 0.62056(11) 0.56917(10) 0.0578(4) Uani 1 1 d . . . . .
H00M H 0.382074 0.595029 0.530025 0.069 Uiso 1 1 calc R U . . .
C00N C 0.80373(17) 0.72545(11) 0.79594(10) 0.0588(4) Uani 1 1 d . . . . .
H00N H 0.771702 0.701043 0.835030 0.071 Uiso 1 1 calc R U . . .
C00O C 0.24584(19) 0.62577(12) 0.84546(10) 0.0643(5) Uani 1 1 d . . . . .
C00P C 0.90325(18) 0.79990(11) 0.67762(12) 0.0641(5) Uani 1 1 d . . . . .
H00P H 0.936473 0.824462 0.638984 0.077 Uiso 1 1 calc R U . . .
C00Q C 0.83024(18) 0.44140(11) 0.64322(12) 0.0654(5) Uani 1 1 d . . . . .
H00Q H 0.761414 0.410521 0.639671 0.079 Uiso 1 1 calc R U . . .
C00R C 1.03522(18) 0.47267(12) 0.60476(11) 0.0639(5) Uani 1 1 d . . . . .
C00S C 0.93597(18) 0.54492(12) 0.69428(12) 0.0650(5) Uani 1 1 d . . . . .
H00S H 0.939223 0.584417 0.725984 0.078 Uiso 1 1 calc R U . . .
C00T C 0.6245(2) 0.81133(11) 0.53342(10) 0.0624(5) Uani 1 1 d . . . . .
C00U C 0.93181(19) 0.42817(12) 0.60166(12) 0.0701(5) Uani 1 1 d . . . . .
H00U H 0.930003 0.388030 0.570762 0.084 Uiso 1 1 calc R U . . .
C00V C 0.8869(2) 0.78217(12) 0.80649(12) 0.0695(5) Uani 1 1 d . . . . .
H00V H 0.911071 0.796237 0.853386 0.083 Uiso 1 1 calc R U . . .
C00W C 0.93525(19) 0.81866(12) 0.74862(13) 0.0721(6) Uani 1 1 d . . . . .
H00W H 0.990895 0.856919 0.757673 0.087 Uiso 1 1 calc R U . . .
C00X C 0.2372(2) 0.55285(12) 0.82986(12) 0.0708(5) Uani 1 1 d . . . . .
H00X H 0.300663 0.530370 0.805595 0.085 Uiso 1 1 calc R U . . .
C00Y C 0.2611(2) 0.69441(12) 0.68409(13) 0.0704(5) Uani 1 1 d . . . . .
H00Y H 0.229150 0.719199 0.722971 0.085 Uiso 1 1 calc R U . . .
C00Z C 1.0354(2) 0.53105(12) 0.65199(13) 0.0720(5) Uani 1 1 d . . . . .
H00Z H 1.104383 0.561813 0.655360 0.086 Uiso 1 1 calc R U . . .
C010 C 0.24648(19) 0.66279(12) 0.55931(13) 0.0714(5) Uani 1 1 d . . . . .
H010 H 0.205515 0.665795 0.513973 0.086 Uiso 1 1 calc R U . . .
C011 C 0.3590(2) 0.67036(12) 0.82831(11) 0.0711(6) Uani 1 1 d . . . . .
H01A H 0.333368 0.720582 0.819563 0.085 Uiso 1 1 calc R U . . .
H01B H 0.416876 0.670161 0.870207 0.085 Uiso 1 1 calc R U . . .
C012 C 0.3899(2) 0.39455(11) 0.69850(13) 0.0720(5) Uani 1 1 d . . . . .
H01C H 0.375387 0.374725 0.650213 0.086 Uiso 1 1 calc R U . . .
H01D H 0.311927 0.392606 0.722742 0.086 Uiso 1 1 calc R U . . .
C013 C 0.5074(2) 0.78367(12) 0.51913(14) 0.0781(6) Uani 1 1 d . . . . .
H013 H 0.496935 0.735552 0.503716 0.094 Uiso 1 1 calc R U . . .
C014 C 0.2020(2) 0.70018(13) 0.61678(14) 0.0770(6) Uani 1 1 d . . . . .
H014 H 0.131706 0.729552 0.610253 0.092 Uiso 1 1 calc R U . . .
C015 C 0.4167(3) 0.89904(15) 0.55005(12) 0.0857(7) Uani 1 1 d . . . . .
C016 C 1.1440(2) 0.45775(16) 0.55854(15) 0.0889(7) Uani 1 1 d . . . . .
H01E H 1.216139 0.446013 0.588980 0.133 Uiso 1 1 calc R U . . .
H01F H 1.160799 0.500361 0.530308 0.133 Uiso 1 1 calc R U . . .
H01G H 1.124431 0.417354 0.526854 0.133 Uiso 1 1 calc R U . . .
C017 C 0.4050(3) 0.82791(14) 0.52781(14) 0.0853(7) Uani 1 1 d . . . . .
H017 H 0.325733 0.808764 0.518251 0.102 Uiso 1 1 calc R U . . .
C018 C 0.1356(2) 0.51158(16) 0.84948(15) 0.0888(7) Uani 1 1 d . . . . .
H018 H 0.130940 0.462158 0.837765 0.107 Uiso 1 1 calc R U . . .
C019 C 0.1499(2) 0.65761(17) 0.88158(14) 0.0919(8) Uani 1 1 d . . . . .
H019 H 0.152989 0.707274 0.892368 0.110 Uiso 1 1 calc R U . . .
C01A C 0.6399(3) 0.88276(14) 0.55488(18) 0.0992(9) Uani 1 1 d . . . . .
H01H H 0.719272 0.902020 0.563795 0.119 Uiso 1 1 calc R U . . .
C01B C 0.0491(3) 0.6161(2) 0.90189(16) 0.1081(10) Uani 1 1 d . . . . .
H01I H -0.014423 0.638007 0.926569 0.130 Uiso 1 1 calc R U . . .
C01C C 0.0427(3) 0.5436(2) 0.88589(17) 0.1041(10) Uani 1 1 d . . . . .
H01J H -0.024766 0.515922 0.899762 0.125 Uiso 1 1 calc R U . . .
C01D C 0.4832(3) 0.34949(16) 0.7385(2) 0.1198(12) Uani 1 1 d . . . . .
H01K H 0.558685 0.348382 0.712696 0.180 Uiso 1 1 calc R U . . .
H01L H 0.451874 0.300637 0.743132 0.180 Uiso 1 1 calc R U . . .
H01M H 0.500118 0.370009 0.785664 0.180 Uiso 1 1 calc R U . . .
C01E C 0.3019(3) 0.9459(2) 0.55830(17) 0.1251(13) Uani 1 1 d . . . . .
H01N H 0.249316 0.943002 0.514936 0.188 Uiso 1 1 calc R U . . .
H01O H 0.326521 0.995742 0.566668 0.188 Uiso 1 1 calc R U . . .
H01P H 0.256961 0.928547 0.598525 0.188 Uiso 1 1 calc R U . . .
C01F C 0.5354(3) 0.92563(16) 0.56302(19) 0.1172(12) Uani 1 1 d . . . . .
H01Q H 0.545756 0.973973 0.577727 0.141 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S001 C00J 1.8651(17) . ?
S001 C00K 1.7701(19) . ?
S002 N005 1.6778(15) . ?
S002 O006 1.4244(16) . ?
S002 O009 1.4195(17) . ?
S002 C00T 1.749(2) . ?
O003 C00A 1.332(2) . ?
O003 C012 1.461(2) . ?
O004 C00A 1.196(2) . ?
N005 C00B 1.402(2) . ?
N005 C00G 1.434(2) . ?
N007 C00I 1.412(2) . ?
N007 C00L 1.366(2) . ?
N007 C011 1.472(2) . ?
O008 C00L 1.211(2) . ?
C00A C00E 1.527(2) . ?
C00B C00C 1.342(2) . ?
C00B C00D 1.494(2) . ?
C00C C00H 1.439(2) . ?
C00C C00J 1.492(2) . ?
C00D H00A 0.9700 . ?
C00D H00B 0.9700 . ?
C00D C00E 1.562(2) . ?
C00E C00F 1.530(2) . ?
C00E C00J 1.576(2) . ?
C00F C00I 1.397(2) . ?
C00F C00M 1.392(2) . ?
C00G C00H 1.406(2) . ?
C00G C00P 1.389(3) . ?
C00H C00N 1.395(2) . ?
C00I C00Y 1.400(3) . ?
C00J C00L 1.531(2) . ?
C00K C00Q 1.386(3) . ?
C00K C00S 1.387(3) . ?
C00M H00M 0.9300 . ?
C00M C010 1.382(3) . ?
C00N H00N 0.9300 . ?
C00N C00V 1.377(3) . ?
C00O C00X 1.366(3) . ?
C00O C011 1.510(3) . ?
C00O C019 1.383(3) . ?
C00P H00P 0.9300 . ?
C00P C00W 1.385(3) . ?
C00Q H00Q 0.9300 . ?
C00Q C00U 1.386(3) . ?
C00R C00U 1.376(3) . ?
C00R C00Z 1.379(3) . ?
C00R C016 1.506(3) . ?
C00S H00S 0.9300 . ?
C00S C00Z 1.378(3) . ?
C00T C013 1.370(3) . ?
C00T C01A 1.373(3) . ?
C00U H00U 0.9300 . ?
C00V H00V 0.9300 . ?
C00V C00W 1.384(3) . ?
C00W H00W 0.9300 . ?
C00X H00X 0.9300 . ?
C00X C018 1.390(3) . ?
C00Y H00Y 0.9300 . ?
C00Y C014 1.374(3) . ?
C00Z H00Z 0.9300 . ?
C010 H010 0.9300 . ?
C010 C014 1.370(3) . ?
C011 H01A 0.9700 . ?
C011 H01B 0.9700 . ?
C012 H01C 0.9700 . ?
C012 H01D 0.9700 . ?
C012 C01D 1.469(4) . ?
C013 H013 0.9300 . ?
C013 C017 1.380(4) . ?
C014 H014 0.9300 . ?
C015 C017 1.368(4) . ?
C015 C01E 1.515(4) . ?
C015 C01F 1.375(4) . ?
C016 H01E 0.9600 . ?
C016 H01F 0.9600 . ?
C016 H01G 0.9600 . ?
C017 H017 0.9300 . ?
C018 H018 0.9300 . ?
C018 C01C 1.362(4) . ?
C019 H019 0.9300 . ?
C019 C01B 1.389(4) . ?
C01A H01H 0.9300 . ?
C01A C01F 1.383(4) . ?
C01B H01I 0.9300 . ?
C01B C01C 1.359(5) . ?
C01C H01J 0.9300 . ?
C01D H01K 0.9600 . ?
C01D H01L 0.9600 . ?
C01D H01M 0.9600 . ?
C01E H01N 0.9600 . ?
C01E H01O 0.9600 . ?
C01E H01P 0.9600 . ?
C01F H01Q 0.9300 . ?

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
C00K S001 C00J 105.74(8) . . ?
N005 S002 C00T 105.47(8) . . ?
O006 S002 N005 105.20(8) . . ?
O006 S002 C00T 108.91(10) . . ?
O009 S002 N005 105.70(9) . . ?
O009 S002 O006 120.69(11) . . ?
O009 S002 C00T 109.72(11) . . ?
C00A O003 C012 117.57(15) . . ?
C00B N005 S002 121.73(12) . . ?
C00B N005 C00G 106.08(13) . . ?
C00G N005 S002 123.34(12) . . ?
C00I N007 C011 119.94(16) . . ?
C00L N007 C00I 123.65(14) . . ?
C00L N007 C011 116.12(16) . . ?
O003 C00A C00E 110.12(13) . . ?
O004 C00A O003 124.83(16) . . ?
O004 C00A C00E 125.03(15) . . ?
N005 C00B C00D 135.13(14) . . ?
C00C C00B N005 110.35(15) . . ?
C00C C00B C00D 113.89(14) . . ?
C00B C00C C00H 109.27(15) . . ?
C00B C00C C00J 111.03(14) . . ?
C00H C00C C00J 139.17(14) . . ?
C00B C00D H00A 111.9 . . ?
C00B C00D H00B 111.9 . . ?
C00B C00D C00E 99.26(12) . . ?
H00A C00D H00B 109.6 . . ?
C00E C00D H00A 111.9 . . ?
C00E C00D H00B 111.9 . . ?
C00A C00E C00D 112.69(13) . . ?
C00A C00E C00F 108.14(13) . . ?
C00A C00E C00J 111.95(13) . . ?
C00D C00E C00J 104.57(12) . . ?
C00F C00E C00D 108.92(13) . . ?
C00F C00E C00J 110.53(13) . . ?
C00I C00F C00E 122.53(15) . . ?
C00M C00F C00E 119.06(15) . . ?
C00M C00F C00I 118.40(16) . . ?
C00H C00G N005 108.48(14) . . ?
C00P C00G N005 129.79(17) . . ?
C00P C00G C00H 121.66(17) . . ?
C00G C00H C00C 105.75(14) . . ?
C00N C00H C00C 134.35(17) . . ?
C00N C00H C00G 119.90(16) . . ?
C00F C00I N007 120.83(16) . . ?
C00F C00I C00Y 119.13(18) . . ?
C00Y C00I N007 119.99(17) . . ?
C00C C00J S001 111.89(11) . . ?
C00C C00J C00E 100.71(12) . . ?
C00C C00J C00L 111.40(14) . . ?
C00E C00J S001 114.62(11) . . ?
C00L C00J S001 103.07(11) . . ?
C00L C00J C00E 115.50(13) . . ?
C00Q C00K S001 120.25(15) . . ?
C00Q C00K C00S 118.16(18) . . ?
C00S C00K S001 120.95(15) . . ?
N007 C00L C00J 117.23(15) . . ?
O008 C00L N007 121.70(16) . . ?
O008 C00L C00J 120.95(17) . . ?
C00F C00M H00M 119.1 . . ?
C010 C00M C00F 121.72(19) . . ?
C010 C00M H00M 119.1 . . ?
C00H C00N H00N 120.9 . . ?
C00V C00N C00H 118.28(19) . . ?
C00V C00N H00N 120.9 . . ?
C00X C00O C011 121.98(18) . . ?
C00X C00O C019 117.9(2) . . ?
C019 C00O C011 120.0(2) . . ?
C00G C00P H00P 121.5 . . ?
C00W C00P C00G 116.95(19) . . ?
C00W C00P H00P 121.5 . . ?
C00K C00Q H00Q 119.9 . . ?
C00U C00Q C00K 120.13(19) . . ?
C00U C00Q H00Q 119.9 . . ?
C00U C00R C00Z 117.42(19) . . ?
C00U C00R C016 121.1(2) . . ?
C00Z C00R C016 121.5(2) . . ?
C00K C00S H00S 119.7 . . ?
C00Z C00S C00K 120.7(2) . . ?
C00Z C00S H00S 119.7 . . ?
C013 C00T S002 118.60(16) . . ?
C013 C00T C01A 120.2(2) . . ?
C01A C00T S002 121.2(2) . . ?
C00Q C00U H00U 119.0 . . ?
C00R C00U C00Q 121.9(2) . . ?
C00R C00U H00U 119.0 . . ?
C00N C00V H00V 119.4 . . ?
C00N C00V C00W 121.2(2) . . ?
C00W C00V H00V 119.4 . . ?
C00P C00W H00W 119.0 . . ?
C00V C00W C00P 121.98(19) . . ?
C00V C00W H00W 119.0 . . ?
C00O C00X H00X 119.3 . . ?
C00O C00X C018 121.4(2) . . ?
C018 C00X H00X 119.3 . . ?
C00I C00Y H00Y 119.5 . . ?
C014 C00Y C00I 121.0(2) . . ?
C014 C00Y H00Y 119.5 . . ?
C00R C00Z H00Z 119.2 . . ?
C00S C00Z C00R 121.7(2) . . ?
C00S C00Z H00Z 119.2 . . ?
C00M C010 H010 120.2 . . ?
C014 C010 C00M 119.5(2) . . ?
C014 C010 H010 120.2 . . ?
N007 C011 C00O 114.13(16) . . ?
N007 C011 H01A 108.7 . . ?
N007 C011 H01B 108.7 . . ?
C00O C011 H01A 108.7 . . ?
C00O C011 H01B 108.7 . . ?
H01A C011 H01B 107.6 . . ?
O003 C012 H01C 109.3 . . ?
O003 C012 H01D 109.3 . . ?
O003 C012 C01D 111.74(19) . . ?
H01C C012 H01D 107.9 . . ?
C01D C012 H01C 109.3 . . ?
C01D C012 H01D 109.3 . . ?
C00T C013 H013 120.3 . . ?
C00T C013 C017 119.4(2) . . ?
C017 C013 H013 120.3 . . ?
C00Y C014 H014 119.9 . . ?
C010 C014 C00Y 120.2(2) . . ?
C010 C014 H014 119.9 . . ?
C017 C015 C01E 120.3(3) . . ?
C017 C015 C01F 117.3(3) . . ?
C01F C015 C01E 122.3(3) . . ?
C00R C016 H01E 109.5 . . ?
C00R C016 H01F 109.5 . . ?
C00R C016 H01G 109.5 . . ?
H01E C016 H01F 109.5 . . ?
H01E C016 H01G 109.5 . . ?
H01F C016 H01G 109.5 . . ?
C013 C017 H017 119.0 . . ?
C015 C017 C013 122.0(3) . . ?
C015 C017 H017 119.0 . . ?
C00X C018 H018 120.0 . . ?
C01C C018 C00X 119.9(3) . . ?
C01C C018 H018 120.0 . . ?
C00O C019 H019 119.7 . . ?
C00O C019 C01B 120.6(3) . . ?
C01B C019 H019 119.7 . . ?
C00T C01A H01H 120.5 . . ?
C00T C01A C01F 118.9(3) . . ?
C01F C01A H01H 120.5 . . ?
C019 C01B H01I 119.8 . . ?
C01C C01B C019 120.4(2) . . ?
C01C C01B H01I 119.8 . . ?
C018 C01C H01J 120.1 . . ?
C01B C01C C018 119.8(3) . . ?
C01B C01C H01J 120.1 . . ?
C012 C01D H01K 109.5 . . ?
C012 C01D H01L 109.5 . . ?
C012 C01D H01M 109.5 . . ?
H01K C01D H01L 109.5 . . ?
H01K C01D H01M 109.5 . . ?
H01L C01D H01M 109.5 . . ?
C015 C01E H01N 109.5 . . ?
C015 C01E H01O 109.5 . . ?
C015 C01E H01P 109.5 . . ?
H01N C01E H01O 109.5 . . ?
H01N C01E H01P 109.5 . . ?
H01O C01E H01P 109.5 . . ?
C015 C01F C01A 122.1(3) . . ?
C015 C01F H01Q 119.0 . . ?
C01A C01F H01Q 119.0 . . ?

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
S001 C00J C00L N007 -159.94(13) . . . . ?
S001 C00J C00L O008 24.0(2) . . . . ?
S001 C00K C00Q C00U -171.50(16) . . . . ?
S001 C00K C00S C00Z 171.98(17) . . . . ?
S002 N005 C00B C00C -149.78(13) . . . . ?
S002 N005 C00B C00D 40.2(3) . . . . ?
S002 N005 C00G C00H 150.31(12) . . . . ?
S002 N005 C00G C00P -32.7(3) . . . . ?
S002 C00T C013 C017 179.80(18) . . . . ?
S002 C00T C01A C01F -179.9(2) . . . . ?
O003 C00A C00E C00D 176.08(13) . . . . ?
O003 C00A C00E C00F -63.46(17) . . . . ?
O003 C00A C00E C00J 58.54(18) . . . . ?
O004 C00A C00E C00D -5.8(2) . . . . ?
O004 C00A C00E C00F 114.62(19) . . . . ?
O004 C00A C00E C00J -123.38(18) . . . . ?
N005 S002 C00T C013 -85.94(18) . . . . ?
N005 S002 C00T C01A 95.1(2) . . . . ?
N005 C00B C00C C00H -0.2(2) . . . . ?
N005 C00B C00C C00J -173.55(13) . . . . ?
N005 C00B C00D C00E -169.66(18) . . . . ?
N005 C00G C00H C00C -2.76(18) . . . . ?
N005 C00G C00H C00N 176.67(15) . . . . ?
N005 C00G C00P C00W -176.54(18) . . . . ?
O006 S002 N005 C00B -42.95(16) . . . . ?
O006 S002 N005 C00G 174.23(14) . . . . ?
O006 S002 C00T C013 26.54(19) . . . . ?
O006 S002 C00T C01A -152.4(2) . . . . ?
N007 C00I C00Y C014 -177.03(19) . . . . ?
O009 S002 N005 C00B -171.68(14) . . . . ?
O009 S002 N005 C00G 45.49(16) . . . . ?
O009 S002 C00T C013 160.64(17) . . . . ?
O009 S002 C00T C01A -18.3(2) . . . . ?
C00A O003 C012 C01D 87.6(3) . . . . ?
C00A C00E C00F C00I 107.22(17) . . . . ?
C00A C00E C00F C00M -72.22(19) . . . . ?
C00A C00E C00J S001 32.46(16) . . . . ?
C00A C00E C00J C00C 152.73(13) . . . . ?
C00A C00E C00J C00L -87.16(17) . . . . ?
C00B N005 C00G C00H 2.65(18) . . . . ?
C00B N005 C00G C00P 179.64(18) . . . . ?
C00B C00C C00H C00G 1.88(19) . . . . ?
C00B C00C C00H C00N -177.42(19) . . . . ?
C00B C00C C00J S001 103.57(14) . . . . ?
C00B C00C C00J C00E -18.63(17) . . . . ?
C00B C00C C00J C00L -141.64(15) . . . . ?
C00B C00D C00E C00A -152.32(13) . . . . ?
C00B C00D C00E C00F 87.67(15) . . . . ?
C00B C00D C00E C00J -30.50(16) . . . . ?
C00C C00B C00D C00E 20.62(18) . . . . ?
C00C C00H C00N C00V 179.86(19) . . . . ?
C00C C00J C00L N007 79.92(19) . . . . ?
C00C C00J C00L O008 -96.1(2) . . . . ?
C00D C00B C00C C00H 172.04(14) . . . . ?
C00D C00B C00C C00J -1.3(2) . . . . ?
C00D C00E C00F C00I -130.00(16) . . . . ?
C00D C00E C00F C00M 50.6(2) . . . . ?
C00D C00E C00J S001 -89.84(13) . . . . ?
C00D C00E C00J C00C 30.43(15) . . . . ?
C00D C00E C00J C00L 150.54(14) . . . . ?
C00E C00F C00I N007 -4.2(2) . . . . ?
C00E C00F C00I C00Y 178.29(16) . . . . ?
C00E C00F C00M C010 -178.28(17) . . . . ?
C00E C00J C00L N007 -34.2(2) . . . . ?
C00E C00J C00L O008 149.81(18) . . . . ?
C00F C00E C00J S001 153.09(11) . . . . ?
C00F C00E C00J C00C -86.64(14) . . . . ?
C00F C00E C00J C00L 33.47(19) . . . . ?
C00F C00I C00Y C014 0.5(3) . . . . ?
C00F C00M C010 C014 -0.4(3) . . . . ?
C00G N005 C00B C00C -1.48(19) . . . . ?
C00G N005 C00B C00D -171.45(18) . . . . ?
C00G C00H C00N C00V 0.6(3) . . . . ?
C00G C00P C00W C00V 0.4(3) . . . . ?
C00H C00C C00J S001 -66.7(2) . . . . ?
C00H C00C C00J C00E 171.05(19) . . . . ?
C00H C00C C00J C00L 48.0(3) . . . . ?
C00H C00G C00P C00W 0.1(3) . . . . ?
C00H C00N C00V C00W -0.2(3) . . . . ?
C00I N007 C00L O008 -170.10(19) . . . . ?
C00I N007 C00L C00J 13.9(3) . . . . ?
C00I N007 C011 C00O 70.4(2) . . . . ?
C00I C00F C00M C010 2.3(3) . . . . ?
C00I C00Y C014 C010 1.4(3) . . . . ?
C00J S001 C00K C00Q -106.57(16) . . . . ?
C00J S001 C00K C00S 82.81(16) . . . . ?
C00J C00C C00H C00G 172.31(19) . . . . ?
C00J C00C C00H C00N -7.0(4) . . . . ?
C00J C00E C00F C00I -15.6(2) . . . . ?
C00J C00E C00F C00M 164.91(15) . . . . ?
C00K S001 C00J C00C -45.87(13) . . . . ?
C00K S001 C00J C00E 67.99(13) . . . . ?
C00K S001 C00J C00L -165.67(11) . . . . ?
C00K C00Q C00U C00R -0.5(3) . . . . ?
C00K C00S C00Z C00R -0.7(3) . . . . ?
C00L N007 C00I C00F 6.0(3) . . . . ?
C00L N007 C00I C00Y -176.52(18) . . . . ?
C00L N007 C011 C00O -103.7(2) . . . . ?
C00M C00F C00I N007 175.25(16) . . . . ?
C00M C00F C00I C00Y -2.3(3) . . . . ?
C00M C010 C014 C00Y -1.4(3) . . . . ?
C00N C00V C00W C00P -0.4(3) . . . . ?
C00O C00X C018 C01C -0.9(4) . . . . ?
C00O C019 C01B C01C -0.6(5) . . . . ?
C00P C00G C00H C00C 179.95(16) . . . . ?
C00P C00G C00H C00N -0.6(3) . . . . ?
C00Q C00K C00S C00Z 1.2(3) . . . . ?
C00S C00K C00Q C00U -0.6(3) . . . . ?
C00T S002 N005 C00B 72.11(15) . . . . ?
C00T S002 N005 C00G -70.71(15) . . . . ?
C00T C013 C017 C015 0.3(4) . . . . ?
C00T C01A C01F C015 -0.2(5) . . . . ?
C00U C00R C00Z C00S -0.4(3) . . . . ?
C00X C00O C011 N007 29.4(3) . . . . ?
C00X C00O C019 C01B 0.8(4) . . . . ?
C00X C018 C01C C01B 1.0(5) . . . . ?
C00Z C00R C00U C00Q 1.0(3) . . . . ?
C011 N007 C00I C00F -167.65(17) . . . . ?
C011 N007 C00I C00Y 9.8(3) . . . . ?
C011 N007 C00L O008 3.8(3) . . . . ?
C011 N007 C00L C00J -172.23(16) . . . . ?
C011 C00O C00X C018 176.4(2) . . . . ?
C011 C00O C019 C01B -175.8(2) . . . . ?
C012 O003 C00A O004 3.9(3) . . . . ?
C012 O003 C00A C00E -177.97(15) . . . . ?
C013 C00T C01A C01F 1.2(4) . . . . ?
C016 C00R C00U C00Q -179.3(2) . . . . ?
C016 C00R C00Z C00S 179.9(2) . . . . ?
C017 C015 C01F C01A -0.6(5) . . . . ?
C019 C00O C00X C018 0.0(4) . . . . ?
C019 C00O C011 N007 -154.2(2) . . . . ?
C019 C01B C01C C018 -0.3(5) . . . . ?
C01A C00T C013 C017 -1.2(4) . . . . ?
C01E C015 C017 C013 179.5(2) . . . . ?
C01E C015 C01F C01A -179.5(3) . . . . ?
C01F C015 C017 C013 0.6(4) . . . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.350
_oxdiff_exptl_absorpt_empirical_full_min 0.761
