# Supplementary Information (SI) for Chemical Science.
# 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_a_a
_audit_block_doi                 10.5517/ccdc.csd.cc2m3tyj
_database_code_depnum_ccdc_archive 'CCDC 2416758'
loop_
_audit_author_name
_audit_author_address
lin
;Shaanxi Normal University
China
;
_audit_update_record             
;
2025-01-14 deposited with the CCDC.	2025-07-03 downloaded from the CCDC.
;
_audit_creation_date             2024-12-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H19 F O3'
_chemical_formula_sum            'C24 H19 F O3'
_chemical_formula_weight         374.39
_chemical_absolute_configuration ?
_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 0.0181 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'
F F 0.0727 0.0534 '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'

_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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.2269(2)
_cell_length_b                   13.0774(3)
_cell_length_c                   15.7550(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.2230(10)
_cell_angle_gamma                90
_cell_volume                     1870.88(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9823
_cell_measurement_temperature    200.00
_cell_measurement_theta_max      68.32
_cell_measurement_theta_min      2.85
_shelx_estimated_absorpt_T_max   0.875
_shelx_estimated_absorpt_T_min   0.832
_exptl_absorpt_coefficient_mu    0.765
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6583
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0715 before and 0.0540 after correction.
The Ratio of minimum to maximum transmission is 0.8741.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27942
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.357
_diffrn_reflns_theta_min         2.850
_diffrn_ambient_temperature      200.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.895
_reflns_Friedel_fraction_full    0.973
_reflns_Friedel_fraction_max     0.970
_reflns_number_gt                6626
_reflns_number_total             6718
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.169
_refine_diff_density_rms         0.030
_refine_ls_abs_structure_details 
;
 Flack x determined using 3079 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.09(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     507
_refine_ls_number_reflns         6718
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0334
_refine_ls_restrained_S_all      1.030
_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)+(0.0635P)²+0.2337P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0947
_refine_ls_wR_factor_ref         0.0953
_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:
 C25(H25A,H25B), C36(H36A,H36B), C44(H44A,H44B), C21(H21A,H21B), C39(H39A,
 H39B), C46(H46A,H46B)
2.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C15(H15), C17(H17), C28(H28), C29(H29), C37(H37), C41(H41),
 C45(H45), C47(H47), C48(H48), C2(H2), C5(H5), C9(H9), C24(H24), C26(H26),
 C30(H30), C33(H33), C34(H34), C35(H35), C38(H38)
2.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C43(H43A,H43B,H43C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
F1 F 0.8285(3) 0.67213(18) 0.76865(13) 0.0859(7) Uani 1 1 d . . . . .
O1 O 0.91279(17) 0.45973(14) 1.11783(12) 0.0466(4) Uani 1 1 d . . . . .
O2 O 0.4098(2) 0.36034(18) 1.04944(12) 0.0566(5) Uani 1 1 d . . . . .
O3 O 0.1855(2) 0.34929(19) 0.97115(15) 0.0622(5) Uani 1 1 d . . . . .
C4 C 0.5051(2) 0.46729(16) 0.90808(12) 0.0320(4) Uani 1 1 d . . . . .
C7 C 0.8086(2) 0.51746(17) 1.10761(13) 0.0320(4) Uani 1 1 d . . . . .
C11 C 0.6928(4) 0.6327(2) 0.77003(19) 0.0627(8) Uani 1 1 d . . . . .
C13 C 0.2470(3) 0.4579(2) 0.83850(17) 0.0480(6) Uani 1 1 d . . . . .
H13 H 0.150458 0.432614 0.838573 0.058 Uiso 1 1 calc R U . . .
C15 C 0.7957(3) 0.18141(19) 1.03648(18) 0.0451(5) Uani 1 1 d . . . . .
H15 H 0.820654 0.139181 1.085988 0.054 Uiso 1 1 calc R U . . .
C16 C 0.3262(2) 0.37805(17) 0.98395(16) 0.0385(5) Uani 1 1 d . . . . .
C17 C 0.8192(3) 0.14629(19) 0.9573(2) 0.0511(6) Uani 1 1 d . . . . .
H17 H 0.861080 0.080624 0.952594 0.061 Uiso 1 1 calc R U . . .
C18 C 0.6733(2) 0.51399(16) 1.03957(13) 0.0289(4) Uani 1 1 d . . . . .
C19 C 0.4141(3) 0.5551(2) 0.77020(14) 0.0497(7) Uani 1 1 d . . . . .
C22 C 0.3621(2) 0.43394(16) 0.90832(15) 0.0366(5) Uani 1 1 d . . . . .
C23 C 0.1371(3) 0.2982(3) 1.0430(2) 0.0687(9) Uani 1 1 d . . . . .
H23A H 0.134806 0.224148 1.033197 0.103 Uiso 1 1 calc R U . . .
H23B H 0.038187 0.322097 1.047787 0.103 Uiso 1 1 calc R U . . .
H23C H 0.205459 0.313802 1.096413 0.103 Uiso 1 1 calc R U . . .
C25 C 0.6384(2) 0.64486(18) 1.14086(14) 0.0372(5) Uani 1 1 d . . . . .
H25A H 0.628584 0.719798 1.146736 0.045 Uiso 1 1 calc R U . . .
H25B H 0.580243 0.610346 1.179562 0.045 Uiso 1 1 calc R U . . .
C28 C 0.7362(2) 0.27769(17) 1.04453(15) 0.0359(5) Uani 1 1 d . . . . .
H28 H 0.720243 0.300961 1.099245 0.043 Uiso 1 1 calc R U . . .
C29 C 0.7214(3) 0.30295(19) 0.89254(16) 0.0431(5) Uani 1 1 d . . . . .
H29 H 0.694502 0.343907 0.842419 0.052 Uiso 1 1 calc R U . . .
C32 C 0.6317(2) 0.44243(15) 0.97882(12) 0.0285(4) Uani 1 1 d . . . . .
C36 C 0.5881(2) 0.61120(17) 1.04718(14) 0.0351(5) Uani 1 1 d . . . . .
H36A H 0.480668 0.598161 1.035109 0.042 Uiso 1 1 calc R U . . .
H36B H 0.611802 0.663917 1.006678 0.042 Uiso 1 1 calc R U . . .
C37 C 0.6759(3) 0.56947(19) 0.83572(16) 0.0467(6) Uani 1 1 d . . . . .
H37 H 0.757698 0.552035 0.878947 0.056 Uiso 1 1 calc R U . . .
C40 C 0.7000(2) 0.34011(16) 0.97222(13) 0.0313(4) Uani 1 1 d . . . . .
C41 C 0.2734(3) 0.5162(2) 0.77197(16) 0.0552(7) Uani 1 1 d . . . . .
H41 H 0.195201 0.530894 0.725709 0.066 Uiso 1 1 calc R U . . .
C42 C 0.5335(3) 0.52977(17) 0.83867(14) 0.0394(5) Uani 1 1 d . . . . .
C44 C 0.7997(3) 0.61245(19) 1.16146(15) 0.0402(5) Uani 1 1 d . . . . .
H44A H 0.864355 0.667001 1.145604 0.048 Uiso 1 1 calc R U . . .
H44B H 0.829348 0.597066 1.223647 0.048 Uiso 1 1 calc R U . . .
C45 C 0.4422(5) 0.6206(3) 0.70364(18) 0.0676(10) Uani 1 1 d . . . . .
H45 H 0.363895 0.637826 0.658184 0.081 Uiso 1 1 calc R U . . .
C47 C 0.5777(5) 0.6592(3) 0.70310(19) 0.0738(11) Uani 1 1 d . . . . .
H47 H 0.594688 0.703509 0.658132 0.089 Uiso 1 1 calc R U . . .
C48 C 0.7818(3) 0.2065(2) 0.88556(19) 0.0515(6) Uani 1 1 d . . . . .
H48 H 0.797180 0.182400 0.830978 0.062 Uiso 1 1 calc R U . . .
F2 F 0.18919(16) 0.68509(15) 0.52868(11) 0.0582(4) Uani 1 1 d . . . . .
O4 O 0.9460(2) 0.54449(15) 0.61715(13) 0.0542(5) Uani 1 1 d . . . . .
O5 O 0.84620(18) 0.45276(15) 0.36788(13) 0.0524(5) Uani 1 1 d . . . . .
O6 O 0.73873(18) 0.32825(13) 0.28309(11) 0.0443(4) Uani 1 1 d . . . . .
C1 C 0.7364(2) 0.41242(17) 0.33095(13) 0.0335(4) Uani 1 1 d . . . . .
C2 C 0.3289(3) 0.45349(19) 0.26106(15) 0.0435(5) Uani 1 1 d . . . . .
H2 H 0.254201 0.435804 0.213717 0.052 Uiso 1 1 calc R U . . .
C3 C 0.2927(2) 0.51409(17) 0.32847(15) 0.0369(5) Uani 1 1 d . . . . .
C5 C 0.8074(3) 0.85477(19) 0.42925(18) 0.0473(6) Uani 1 1 d . . . . .
H5 H 0.835722 0.923002 0.419512 0.057 Uiso 1 1 calc R U . . .
C6 C 0.7259(2) 0.65175(15) 0.45778(13) 0.0281(4) Uani 1 1 d . . . . .
C8 C 0.5831(2) 0.44821(15) 0.33207(13) 0.0309(4) Uani 1 1 d . . . . .
C9 C 0.1117(3) 0.6015(2) 0.39574(19) 0.0483(6) Uani 1 1 d . . . . .
H9 H 0.012966 0.621553 0.396364 0.058 Uiso 1 1 calc R U . . .
C10 C 0.5536(2) 0.51022(15) 0.39785(12) 0.0273(4) Uani 1 1 d . . . . .
C12 C 0.6728(2) 0.54711(15) 0.46982(12) 0.0264(4) Uani 1 1 d . . . . .
C14 C 0.7097(2) 0.48357(16) 0.53777(13) 0.0305(4) Uani 1 1 d . . . . .
C20 C 0.4058(2) 0.54299(15) 0.39779(13) 0.0302(4) Uani 1 1 d . . . . .
C21 C 0.8329(3) 0.3946(2) 0.66581(17) 0.0505(6) Uani 1 1 d . . . . .
H21A H 0.860358 0.413423 0.727427 0.061 Uiso 1 1 calc R U . . .
H21B H 0.899717 0.339708 0.652917 0.061 Uiso 1 1 calc R U . . .
C24 C 0.4683(3) 0.42017(18) 0.26277(14) 0.0390(5) Uani 1 1 d . . . . .
H24 H 0.489820 0.377876 0.217589 0.047 Uiso 1 1 calc R U . . .
C26 C 0.7876(3) 0.71589(17) 0.52601(15) 0.0392(5) Uani 1 1 d . . . . .
H26 H 0.803051 0.690296 0.583342 0.047 Uiso 1 1 calc R U . . .
C27 C 0.2257(3) 0.62875(19) 0.46318(16) 0.0416(5) Uani 1 1 d . . . . .
C30 C 0.1465(3) 0.5459(2) 0.32973(18) 0.0464(6) Uani 1 1 d . . . . .
H30 H 0.070757 0.527828 0.283051 0.056 Uiso 1 1 calc R U . . .
C31 C 0.8421(2) 0.48633(17) 0.60900(14) 0.0367(5) Uani 1 1 d . . . . .
C33 C 0.8266(3) 0.81576(19) 0.51149(18) 0.0477(6) Uani 1 1 d . . . . .
H33 H 0.867071 0.857852 0.558948 0.057 Uiso 1 1 calc R U . . .
C34 C 0.3683(2) 0.60197(17) 0.46576(15) 0.0355(5) Uani 1 1 d . . . . .
H34 H 0.441966 0.622594 0.512646 0.043 Uiso 1 1 calc R U . . .
C35 C 0.7462(3) 0.7933(2) 0.36101(16) 0.0493(6) Uani 1 1 d . . . . .
H35 H 0.732180 0.819356 0.303851 0.059 Uiso 1 1 calc R U . . .
C38 C 0.7052(3) 0.69409(18) 0.37536(14) 0.0383(5) Uani 1 1 d . . . . .
H38 H 0.661658 0.653489 0.327595 0.046 Uiso 1 1 calc R U . . .
C39 C 0.6738(3) 0.3596(2) 0.64537(16) 0.0469(6) Uani 1 1 d . . . . .
H39A H 0.612590 0.396786 0.680881 0.056 Uiso 1 1 calc R U . . .
H39B H 0.665677 0.285254 0.655271 0.056 Uiso 1 1 calc R U . . .
C43 C 0.8828(3) 0.2864(2) 0.28091(17) 0.0466(6) Uani 1 1 d . . . . .
H43A H 0.873443 0.228075 0.241226 0.070 Uiso 1 1 calc R U . . .
H43B H 0.927859 0.263642 0.338874 0.070 Uiso 1 1 calc R U . . .
H43C H 0.944796 0.338949 0.261167 0.070 Uiso 1 1 calc R U . . .
C46 C 0.6275(3) 0.38599(18) 0.54929(15) 0.0386(5) Uani 1 1 d . . . . .
H46A H 0.655929 0.330712 0.512545 0.046 Uiso 1 1 calc R U . . .
H46B H 0.519798 0.396701 0.534437 0.046 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
F1 C11 1.358(4) . ?
O1 C7 1.211(3) . ?
O2 C16 1.196(3) . ?
O3 C16 1.332(3) . ?
O3 C23 1.451(4) . ?
C4 C22 1.390(3) . ?
C4 C32 1.500(3) . ?
C4 C42 1.426(3) . ?
C7 C18 1.495(3) . ?
C7 C44 1.515(3) . ?
C11 C37 1.355(4) . ?
C11 C47 1.401(5) . ?
C13 H13 0.9500 . ?
C13 C22 1.422(3) . ?
C13 C41 1.353(4) . ?
C15 H15 0.9500 . ?
C15 C17 1.382(4) . ?
C15 C28 1.388(3) . ?
C16 C22 1.484(4) . ?
C17 H17 0.9500 . ?
C17 C48 1.371(4) . ?
C18 C32 1.345(3) . ?
C18 C36 1.511(3) . ?
C19 C41 1.399(5) . ?
C19 C42 1.437(3) . ?
C19 C45 1.413(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C36 1.531(3) . ?
C25 C44 1.526(3) . ?
C28 H28 0.9500 . ?
C28 C40 1.393(3) . ?
C29 H29 0.9500 . ?
C29 C40 1.393(3) . ?
C29 C48 1.391(4) . ?
C32 C40 1.490(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37 0.9500 . ?
C37 C42 1.422(4) . ?
C41 H41 0.9500 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45 0.9500 . ?
C45 C47 1.349(6) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
F2 C27 1.358(3) . ?
O4 C31 1.212(3) . ?
O5 C1 1.197(3) . ?
O6 C1 1.337(3) . ?
O6 C43 1.443(3) . ?
C1 C8 1.493(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.412(4) . ?
C2 C24 1.353(4) . ?
C3 C20 1.421(3) . ?
C3 C30 1.416(3) . ?
C5 H5 0.9500 . ?
C5 C33 1.374(4) . ?
C5 C35 1.380(4) . ?
C6 C12 1.477(3) . ?
C6 C26 1.402(3) . ?
C6 C38 1.393(3) . ?
C8 C10 1.380(3) . ?
C8 C24 1.428(3) . ?
C9 H9 0.9500 . ?
C9 C27 1.402(4) . ?
C9 C30 1.353(4) . ?
C10 C12 1.511(3) . ?
C10 C20 1.430(3) . ?
C12 C14 1.350(3) . ?
C14 C31 1.506(3) . ?
C14 C46 1.511(3) . ?
C20 C34 1.412(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C31 1.508(3) . ?
C21 C39 1.517(4) . ?
C24 H24 0.9500 . ?
C26 H26 0.9500 . ?
C26 C33 1.384(3) . ?
C27 C34 1.355(3) . ?
C30 H30 0.9500 . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C35 C38 1.381(3) . ?
C38 H38 0.9500 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C46 1.537(3) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C16 O3 C23 116.0(2) . . ?
C22 C4 C32 122.97(19) . . ?
C22 C4 C42 119.05(19) . . ?
C42 C4 C32 117.96(19) . . ?
O1 C7 C18 128.2(2) . . ?
O1 C7 C44 123.88(19) . . ?
C18 C7 C44 107.78(17) . . ?
F1 C11 C47 118.2(3) . . ?
C37 C11 F1 118.4(3) . . ?
C37 C11 C47 123.5(3) . . ?
C22 C13 H13 119.6 . . ?
C41 C13 H13 119.6 . . ?
C41 C13 C22 120.7(3) . . ?
C17 C15 H15 119.6 . . ?
C17 C15 C28 120.8(2) . . ?
C28 C15 H15 119.6 . . ?
O2 C16 O3 122.5(3) . . ?
O2 C16 C22 125.9(2) . . ?
O3 C16 C22 111.6(2) . . ?
C15 C17 H17 120.1 . . ?
C48 C17 C15 119.8(2) . . ?
C48 C17 H17 120.1 . . ?
C7 C18 C36 107.32(17) . . ?
C32 C18 C7 128.88(19) . . ?
C32 C18 C36 123.75(17) . . ?
C41 C19 C42 119.4(2) . . ?
C41 C19 C45 121.9(3) . . ?
C45 C19 C42 118.6(3) . . ?
C4 C22 C13 120.5(2) . . ?
C4 C22 C16 120.26(19) . . ?
C13 C22 C16 119.1(2) . . ?
O3 C23 H23A 109.5 . . ?
O3 C23 H23B 109.5 . . ?
O3 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
H25A C25 H25B 109.0 . . ?
C36 C25 H25A 110.9 . . ?
C36 C25 H25B 110.9 . . ?
C44 C25 H25A 110.9 . . ?
C44 C25 H25B 110.9 . . ?
C44 C25 C36 104.06(17) . . ?
C15 C28 H28 120.1 . . ?
C15 C28 C40 119.9(2) . . ?
C40 C28 H28 120.1 . . ?
C40 C29 H29 119.6 . . ?
C48 C29 H29 119.6 . . ?
C48 C29 C40 120.7(2) . . ?
C18 C32 C4 117.63(18) . . ?
C18 C32 C40 127.16(17) . . ?
C40 C32 C4 115.19(17) . . ?
C18 C36 C25 104.19(17) . . ?
C18 C36 H36A 110.9 . . ?
C18 C36 H36B 110.9 . . ?
C25 C36 H36A 110.9 . . ?
C25 C36 H36B 110.9 . . ?
H36A C36 H36B 108.9 . . ?
C11 C37 H37 120.7 . . ?
C11 C37 C42 118.7(3) . . ?
C42 C37 H37 120.7 . . ?
C28 C40 C32 120.81(19) . . ?
C29 C40 C28 118.7(2) . . ?
C29 C40 C32 120.37(19) . . ?
C13 C41 C19 121.1(2) . . ?
C13 C41 H41 119.5 . . ?
C19 C41 H41 119.5 . . ?
C4 C42 C19 119.1(2) . . ?
C37 C42 C4 122.1(2) . . ?
C37 C42 C19 118.8(2) . . ?
C7 C44 C25 104.85(17) . . ?
C7 C44 H44A 110.8 . . ?
C7 C44 H44B 110.8 . . ?
C25 C44 H44A 110.8 . . ?
C25 C44 H44B 110.8 . . ?
H44A C44 H44B 108.9 . . ?
C19 C45 H45 119.2 . . ?
C47 C45 C19 121.6(3) . . ?
C47 C45 H45 119.2 . . ?
C11 C47 H47 120.6 . . ?
C45 C47 C11 118.8(3) . . ?
C45 C47 H47 120.6 . . ?
C17 C48 C29 120.1(2) . . ?
C17 C48 H48 119.9 . . ?
C29 C48 H48 119.9 . . ?
C1 O6 C43 115.65(18) . . ?
O5 C1 O6 122.7(2) . . ?
O5 C1 C8 125.3(2) . . ?
O6 C1 C8 112.02(18) . . ?
C3 C2 H2 119.4 . . ?
C24 C2 H2 119.4 . . ?
C24 C2 C3 121.1(2) . . ?
C2 C3 C20 119.2(2) . . ?
C2 C3 C30 122.0(2) . . ?
C30 C3 C20 118.8(2) . . ?
C33 C5 H5 120.5 . . ?
C33 C5 C35 119.0(2) . . ?
C35 C5 H5 120.5 . . ?
C26 C6 C12 123.68(19) . . ?
C38 C6 C12 119.61(18) . . ?
C38 C6 C26 116.53(19) . . ?
C10 C8 C1 120.40(17) . . ?
C10 C8 C24 120.5(2) . . ?
C24 C8 C1 119.11(19) . . ?
C27 C9 H9 121.0 . . ?
C30 C9 H9 121.0 . . ?
C30 C9 C27 118.1(2) . . ?
C8 C10 C12 122.48(18) . . ?
C8 C10 C20 119.37(17) . . ?
C20 C10 C12 118.15(17) . . ?
C6 C12 C10 114.41(16) . . ?
C14 C12 C6 128.98(17) . . ?
C14 C12 C10 116.48(18) . . ?
C12 C14 C31 129.29(19) . . ?
C12 C14 C46 123.61(18) . . ?
C31 C14 C46 106.78(17) . . ?
C3 C20 C10 119.4(2) . . ?
C34 C20 C3 118.9(2) . . ?
C34 C20 C10 121.69(18) . . ?
H21A C21 H21B 108.8 . . ?
C31 C21 H21A 110.6 . . ?
C31 C21 H21B 110.6 . . ?
C31 C21 C39 105.54(19) . . ?
C39 C21 H21A 110.6 . . ?
C39 C21 H21B 110.6 . . ?
C2 C24 C8 120.4(2) . . ?
C2 C24 H24 119.8 . . ?
C8 C24 H24 119.8 . . ?
C6 C26 H26 119.3 . . ?
C33 C26 C6 121.3(2) . . ?
C33 C26 H26 119.3 . . ?
F2 C27 C9 117.4(2) . . ?
C34 C27 F2 119.2(2) . . ?
C34 C27 C9 123.4(2) . . ?
C3 C30 H30 119.2 . . ?
C9 C30 C3 121.7(2) . . ?
C9 C30 H30 119.2 . . ?
O4 C31 C14 128.0(2) . . ?
O4 C31 C21 124.3(2) . . ?
C14 C31 C21 107.42(19) . . ?
C5 C33 C26 120.8(2) . . ?
C5 C33 H33 119.6 . . ?
C26 C33 H33 119.6 . . ?
C20 C34 H34 120.5 . . ?
C27 C34 C20 119.1(2) . . ?
C27 C34 H34 120.5 . . ?
C5 C35 H35 119.8 . . ?
C5 C35 C38 120.4(2) . . ?
C38 C35 H35 119.8 . . ?
C6 C38 H38 119.0 . . ?
C35 C38 C6 122.0(2) . . ?
C35 C38 H38 119.0 . . ?
C21 C39 H39A 111.1 . . ?
C21 C39 H39B 111.1 . . ?
C21 C39 C46 103.3(2) . . ?
H39A C39 H39B 109.1 . . ?
C46 C39 H39A 111.1 . . ?
C46 C39 H39B 111.1 . . ?
O6 C43 H43A 109.5 . . ?
O6 C43 H43B 109.5 . . ?
O6 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C14 C46 C39 104.48(19) . . ?
C14 C46 H46A 110.9 . . ?
C14 C46 H46B 110.9 . . ?
C39 C46 H46A 110.9 . . ?
C39 C46 H46B 110.9 . . ?
H46A C46 H46B 108.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
F1 C11 C37 C42 178.5(2) . . . . ?
F1 C11 C47 C45 -180.0(3) . . . . ?
O1 C7 C18 C32 5.5(4) . . . . ?
O1 C7 C18 C36 -171.9(2) . . . . ?
O1 C7 C44 C25 -166.5(2) . . . . ?
O2 C16 C22 C4 2.7(3) . . . . ?
O2 C16 C22 C13 -173.7(2) . . . . ?
O3 C16 C22 C4 -177.8(2) . . . . ?
O3 C16 C22 C13 5.7(3) . . . . ?
C4 C32 C40 C28 -136.0(2) . . . . ?
C4 C32 C40 C29 40.6(3) . . . . ?
C7 C18 C32 C4 -168.6(2) . . . . ?
C7 C18 C32 C40 9.9(3) . . . . ?
C7 C18 C36 C25 -24.1(2) . . . . ?
C11 C37 C42 C4 -176.6(2) . . . . ?
C11 C37 C42 C19 2.3(3) . . . . ?
C15 C17 C48 C29 0.4(4) . . . . ?
C15 C28 C40 C29 1.5(3) . . . . ?
C15 C28 C40 C32 178.13(19) . . . . ?
C17 C15 C28 C40 -0.2(3) . . . . ?
C18 C7 C44 C25 16.8(2) . . . . ?
C18 C32 C40 C28 45.4(3) . . . . ?
C18 C32 C40 C29 -138.0(2) . . . . ?
C19 C45 C47 C11 0.5(5) . . . . ?
C22 C4 C32 C18 -98.9(2) . . . . ?
C22 C4 C32 C40 82.4(2) . . . . ?
C22 C4 C42 C19 -1.0(3) . . . . ?
C22 C4 C42 C37 177.8(2) . . . . ?
C22 C13 C41 C19 -0.5(4) . . . . ?
C23 O3 C16 O2 2.3(4) . . . . ?
C23 O3 C16 C22 -177.2(2) . . . . ?
C28 C15 C17 C48 -0.8(4) . . . . ?
C32 C4 C22 C13 -178.53(19) . . . . ?
C32 C4 C22 C16 5.1(3) . . . . ?
C32 C4 C42 C19 -179.75(19) . . . . ?
C32 C4 C42 C37 -0.9(3) . . . . ?
C32 C18 C36 C25 158.4(2) . . . . ?
C36 C18 C32 C4 8.4(3) . . . . ?
C36 C18 C32 C40 -173.1(2) . . . . ?
C36 C25 C44 C7 -31.4(2) . . . . ?
C37 C11 C47 C45 0.3(5) . . . . ?
C40 C29 C48 C17 0.9(4) . . . . ?
C41 C13 C22 C4 -2.1(3) . . . . ?
C41 C13 C22 C16 174.3(2) . . . . ?
C41 C19 C42 C4 -1.5(3) . . . . ?
C41 C19 C42 C37 179.7(2) . . . . ?
C41 C19 C45 C47 178.9(3) . . . . ?
C42 C4 C22 C13 2.8(3) . . . . ?
C42 C4 C22 C16 -173.60(18) . . . . ?
C42 C4 C32 C18 79.8(2) . . . . ?
C42 C4 C32 C40 -98.9(2) . . . . ?
C42 C19 C41 C13 2.2(4) . . . . ?
C42 C19 C45 C47 0.1(4) . . . . ?
C44 C7 C18 C32 -178.0(2) . . . . ?
C44 C7 C18 C36 4.6(2) . . . . ?
C44 C25 C36 C18 34.2(2) . . . . ?
C45 C19 C41 C13 -176.6(2) . . . . ?
C45 C19 C42 C4 177.4(2) . . . . ?
C45 C19 C42 C37 -1.5(3) . . . . ?
C47 C11 C37 C42 -1.8(4) . . . . ?
C48 C29 C40 C28 -1.8(3) . . . . ?
C48 C29 C40 C32 -178.5(2) . . . . ?
F2 C27 C34 C20 179.7(2) . . . . ?
O5 C1 C8 C10 -21.8(3) . . . . ?
O5 C1 C8 C24 156.2(2) . . . . ?
O6 C1 C8 C10 158.25(18) . . . . ?
O6 C1 C8 C24 -23.8(3) . . . . ?
C1 C8 C10 C12 1.6(3) . . . . ?
C1 C8 C10 C20 -179.62(18) . . . . ?
C1 C8 C24 C2 -178.5(2) . . . . ?
C2 C3 C20 C10 0.0(3) . . . . ?
C2 C3 C20 C34 -178.8(2) . . . . ?
C2 C3 C30 C9 178.1(2) . . . . ?
C3 C2 C24 C8 -1.8(4) . . . . ?
C3 C20 C34 C27 0.4(3) . . . . ?
C5 C35 C38 C6 -1.2(4) . . . . ?
C6 C12 C14 C31 -19.0(3) . . . . ?
C6 C12 C14 C46 168.46(19) . . . . ?
C6 C26 C33 C5 -0.8(4) . . . . ?
C8 C10 C12 C6 98.4(2) . . . . ?
C8 C10 C12 C14 -85.3(2) . . . . ?
C8 C10 C20 C3 -2.2(3) . . . . ?
C8 C10 C20 C34 176.63(19) . . . . ?
C9 C27 C34 C20 -0.4(4) . . . . ?
C10 C8 C24 C2 -0.5(3) . . . . ?
C10 C12 C14 C31 165.4(2) . . . . ?
C10 C12 C14 C46 -7.2(3) . . . . ?
C10 C20 C34 C27 -178.4(2) . . . . ?
C12 C6 C26 C33 -175.6(2) . . . . ?
C12 C6 C38 C35 176.7(2) . . . . ?
C12 C10 C20 C3 176.62(17) . . . . ?
C12 C10 C20 C34 -4.6(3) . . . . ?
C12 C14 C31 O4 -3.5(4) . . . . ?
C12 C14 C31 C21 -177.3(2) . . . . ?
C12 C14 C46 C39 -162.1(2) . . . . ?
C20 C3 C30 C9 -1.1(4) . . . . ?
C20 C10 C12 C6 -80.4(2) . . . . ?
C20 C10 C12 C14 95.9(2) . . . . ?
C21 C39 C46 C14 -34.8(2) . . . . ?
C24 C2 C3 C20 2.0(3) . . . . ?
C24 C2 C3 C30 -177.2(2) . . . . ?
C24 C8 C10 C12 -176.32(19) . . . . ?
C24 C8 C10 C20 2.4(3) . . . . ?
C26 C6 C12 C10 153.7(2) . . . . ?
C26 C6 C12 C14 -22.0(3) . . . . ?
C26 C6 C38 C35 1.4(3) . . . . ?
C27 C9 C30 C3 1.0(4) . . . . ?
C30 C3 C20 C10 179.21(19) . . . . ?
C30 C3 C20 C34 0.4(3) . . . . ?
C30 C9 C27 F2 179.6(2) . . . . ?
C30 C9 C27 C34 -0.3(4) . . . . ?
C31 C14 C46 C39 23.9(2) . . . . ?
C31 C21 C39 C46 32.6(3) . . . . ?
C33 C5 C35 C38 -0.1(4) . . . . ?
C35 C5 C33 C26 1.0(4) . . . . ?
C38 C6 C12 C10 -21.3(3) . . . . ?
C38 C6 C12 C14 163.0(2) . . . . ?
C38 C6 C26 C33 -0.4(3) . . . . ?
C39 C21 C31 O4 167.7(2) . . . . ?
C39 C21 C31 C14 -18.3(3) . . . . ?
C43 O6 C1 O5 2.1(3) . . . . ?
C43 O6 C1 C8 -177.94(18) . . . . ?
C46 C14 C31 O4 170.0(2) . . . . ?
C46 C14 C31 C21 -3.7(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.022 0.016 0.087 8.2 0.0 ?
2 -0.022 0.516 0.913 8.2 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_a_a_CCDC1
_audit_block_doi                 10.5517/ccdc.csd.cc2m3v0m
_database_code_depnum_ccdc_archive 'CCDC 2416760'
loop_
_audit_author_name
_audit_author_address
lin
;Shaanxi Normal University
China
;
_audit_update_record             
;
2025-01-14 deposited with the CCDC.	2025-07-03 downloaded from the CCDC.
;
_audit_creation_date             2024-04-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '4(C38 H33 N O5 S)'
_chemical_formula_sum            'C152 H132 N4 O20 S4'
_chemical_formula_weight         2462.85
_chemical_absolute_configuration rmad
_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 0.0181 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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.8872(12)
_cell_length_b                   31.082(4)
_cell_length_c                   11.0103(14)
_cell_angle_alpha                90
_cell_angle_beta                 108.905(4)
_cell_angle_gamma                90
_cell_volume                     3201.1(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9573
_cell_measurement_temperature    243.00
_cell_measurement_theta_max      68.361
_cell_measurement_theta_min      4.245
_shelx_estimated_absorpt_T_max   0.906
_shelx_estimated_absorpt_T_min   0.863
_exptl_absorpt_coefficient_mu    1.262
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6436
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0703 before and 0.0601 after correction.
The Ratio of minimum to maximum transmission is 0.8546.
The λ/2 correction factor is Not present.
;
_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    1.278
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            55156
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.511
_diffrn_reflns_theta_min         2.843
_diffrn_ambient_temperature      243.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.943
_reflns_Friedel_fraction_full    0.975
_reflns_Friedel_fraction_max     0.970
_reflns_number_gt                11261
_reflns_number_total             11558
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.175
_refine_diff_density_min         -0.857
_refine_diff_density_rms         0.077
_refine_ls_abs_structure_details 
;
 Flack x determined using 5201 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.064(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     744
_refine_ls_number_reflns         11558
_refine_ls_number_restraints     219
_refine_ls_R_factor_all          0.0906
_refine_ls_R_factor_gt           0.0895
_refine_ls_restrained_S_all      1.012
_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)+(0.1974P)²+2.1363P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2533
_refine_ls_wR_factor_ref         0.2551
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C40-O3 = O3-C39
 1.39 with sigma of 0.02
 C40-C39
 2.408 with sigma of 0.04
2. Uiso/Uaniso restraints and constraints
C72 \\sim C73 \\sim C74 \\sim C75 \\sim C77 \\sim C78: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
C53 \\sim O10 \\sim C50 \\sim C49 \\sim C48 \\sim C43 \\sim C44 \\sim C45 \\sim
C46 \\sim C47 \\sim C52 \\sim C51: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
C72 \\sim C73 \\sim C74 \\sim C75 \\sim C76 \\sim C77 \\sim C78: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C75 \\sim C77 \\sim C78 \\sim C72 \\sim C74 \\sim C73 \\sim C76: within 2A with
sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A
C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C1: within 2A with sigma
of 0.001 and sigma for terminal atoms of 0.002 within 2A
Uanis(C40) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C78) \\sim Ueq, Uanis(C77) \\sim Ueq, Uanis(C74) \\sim Ueq, Uanis(C73)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C2) \\sim Ueq, Uanis(C7) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C72) \\sim Ueq, Uanis(C74) \\sim Ueq, Uanis(C75) \\sim Ueq, Uanis(C77)
\\sim Ueq, Uanis(C78) \\sim Ueq: with sigma of 0.005 and sigma for terminal
atoms of 0.01
3. Others
 Fixed Y: S1(0.24037)
4.a Secondary CH2 refined with riding coordinates:
 C63(H63A,H63B), C9(H9A,H9B), C62(H62A,H62B), C8(H8A,H8B)
4.b Aromatic/amide H refined with riding coordinates:
 C55(H55), C54(H54), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25),
 C56(H56), C78(H78), C77(H77), C74(H74), C73(H73), C58(H58), C65(H65), C12(H12),
  C49(H49), C67(H67), C68(H68), C69(H69), C70(H70), C71(H71), C14(H14),
 C15(H15), C57(H57), C51(H51), C18(H18), C46(H46), C7(H7), C6(H6), C4(H4),
 C3(H3), C45(H45), C52(H52), C17(H17), C34(H34), C33(H33), C30(H30), C36(H36),
 C37(H37), C16(H16)
4.c Fitted hexagon refined as free rotating group:
 C21(C22,C23,C24,C25,C20), C72(C78,C77,C75,C74,C73), C67(C68,C69,C70,C71,C66),
 C2(C7,C6,C5,C4,C3)
4.d Naphthalene refined as free rotating group:
 C34(C33,C31,C30,C29,C35,C36,C37,C38,C28)
4.e Idealised Me refined as rotating group:
 C41(H41A,H41B,H41C), C76(H76A,H76B,H76C), C53(H53A,H53B,H53C), C1(H1A,H1B,
 H1C), C32(H32A,H32B,H32C), C40(H40A,H40B,H40C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
S2 S 0.16259(14) 0.75824(6) -0.02630(14) 0.0483(4) Uani 1 1 d . . . . .
S1 S 0.84632(15) 0.240370 0.53817(15) 0.0482(4) Uani 1 1 d . . . . .
O7 O 0.2205(6) 0.78259(17) 0.0888(5) 0.0614(12) Uani 1 1 d . . . . .
O2 O 0.8421(6) 0.22313(17) 0.6568(5) 0.0613(12) Uani 1 1 d . . . . .
O6 O 0.1657(5) 0.77532(19) -0.1463(5) 0.0601(12) Uani 1 1 d . . . . .
O1 O 0.7842(6) 0.21689(17) 0.4218(6) 0.0638(13) Uani 1 1 d . . . . .
N2 N 0.2462(5) 0.7133(2) -0.0034(5) 0.0498(12) Uani 1 1 d . . . . .
O3 O 1.0122(8) 0.4037(2) 0.5266(7) 0.0835(17) Uani 1 1 d D . . . .
O8 O 0.6530(8) 0.5349(2) -0.1286(7) 0.0840(18) Uani 1 1 d . . . . .
C55 C 0.1446(8) 0.6101(2) -0.4527(7) 0.0552(15) Uani 1 1 d . . . . .
H55 H 0.154002 0.627541 -0.519283 0.066 Uiso 1 1 calc R U . . .
O9 O 0.5597(9) 0.6000(2) -0.1339(9) 0.096(2) Uani 1 1 d . . . . .
N1 N 0.7644(5) 0.28666(17) 0.5171(5) 0.0445(11) Uani 1 1 d . . . . .
C59 C 0.2144(6) 0.5938(2) -0.2262(6) 0.0441(12) Uani 1 1 d . . . . .
C42 C 0.5641(8) 0.5632(2) -0.1017(7) 0.0590(16) Uani 1 1 d . . . . .
C54 C 0.2245(7) 0.6191(2) -0.3272(6) 0.0495(14) Uani 1 1 d . . . . .
H54 H 0.287068 0.642776 -0.309628 0.059 Uiso 1 1 calc R U . . .
C10 C 0.7405(7) 0.35959(19) 0.5548(6) 0.0441(12) Uani 1 1 d . . . . .
C63 C 0.2987(7) 0.6936(2) 0.1244(6) 0.0536(15) Uani 1 1 d . . . . .
H63A H 0.219783 0.685843 0.155769 0.064 Uiso 1 1 calc R U . . .
H63B H 0.365031 0.712667 0.186629 0.064 Uiso 1 1 calc R U . . .
C19 C 0.7668(7) 0.39987(19) 0.6065(6) 0.0443(12) Uani 1 1 d . . . . .
C61 C 0.3045(6) 0.6423(2) -0.0374(6) 0.0449(13) Uani 1 1 d . . . . .
C60 C 0.3004(7) 0.6032(2) -0.0902(6) 0.0473(13) Uani 1 1 d . . . . .
C11 C 0.6686(7) 0.3496(2) 0.4170(6) 0.0490(14) Uani 1 1 d . . . . .
C21 C 0.9394(5) 0.43965(14) 0.7889(4) 0.0545(15) Uani 1 1 d G . . . .
H21 H 0.970497 0.454601 0.728598 0.065 Uiso 1 1 calc R U . . .
C22 C 0.9944(6) 0.45012(16) 0.9184(4) 0.069(2) Uani 1 1 d G . . . .
H22 H 1.062682 0.472151 0.945668 0.083 Uiso 1 1 calc R U . . .
C23 C 0.9484(7) 0.42801(19) 1.0076(3) 0.076(2) Uani 1 1 d G . . . .
H23 H 0.985597 0.435092 1.095139 0.091 Uiso 1 1 calc R U . . .
C24 C 0.8474(7) 0.39543(19) 0.9672(4) 0.077(2) Uani 1 1 d G . . . .
H24 H 0.816328 0.380483 1.027540 0.092 Uiso 1 1 calc R U . . .
C25 C 0.7924(6) 0.38496(16) 0.8377(4) 0.067(2) Uani 1 1 d G . . . .
H25 H 0.724141 0.362932 0.810471 0.081 Uiso 1 1 calc R U . . .
C20 C 0.8384(5) 0.40707(14) 0.7486(3) 0.0454(12) Uani 1 1 d G . . . .
C56 C 0.0515(8) 0.5760(2) -0.4810(7) 0.0581(16) Uani 1 1 d . . . . .
H56 H -0.003236 0.570025 -0.566551 0.070 Uiso 1 1 calc R U . . .
C9 C 0.8015(8) 0.3180(2) 0.6251(6) 0.0534(15) Uani 1 1 d . . . . .
H9A H 0.905184 0.319958 0.667056 0.064 Uiso 1 1 calc R U . . .
H9B H 0.755864 0.310509 0.689111 0.064 Uiso 1 1 calc R U . . .
C72 C -0.0175(5) 0.7443(2) -0.0459(7) 0.0808(12) Uani 1 1 d G U . . .
C78 C -0.1189(6) 0.77637(16) -0.0931(8) 0.0851(12) Uani 1 1 d G U . . .
H78 H -0.090189 0.803882 -0.110404 0.102 Uiso 1 1 calc R U . . .
C77 C -0.2628(5) 0.76777(18) -0.1146(8) 0.0865(12) Uani 1 1 d G U . . .
H77 H -0.331323 0.789464 -0.146501 0.104 Uiso 1 1 calc R U . . .
C75 C -0.3052(5) 0.7271(2) -0.0890(8) 0.0835(12) Uani 1 1 d G U . . .
C74 C -0.2038(6) 0.69499(17) -0.0418(8) 0.0848(12) Uani 1 1 d G U . . .
H74 H -0.232518 0.667477 -0.024429 0.102 Uiso 1 1 calc R U . . .
C73 C -0.0600(5) 0.70359(18) -0.0202(7) 0.0840(12) Uani 1 1 d G U . . .
H73 H 0.008615 0.681895 0.011669 0.101 Uiso 1 1 calc R U . . .
C13 C 0.4870(8) 0.3616(3) 0.2004(7) 0.0613(17) Uani 1 1 d . . . . .
C62 C 0.2232(7) 0.6807(2) -0.1058(6) 0.0469(13) Uani 1 1 d . . . . .
H62A H 0.260673 0.690665 -0.173162 0.056 Uiso 1 1 calc R U . . .
H62B H 0.121333 0.674061 -0.144460 0.056 Uiso 1 1 calc R U . . .
C58 C 0.1209(8) 0.5596(2) -0.2563(6) 0.0531(14) Uani 1 1 d . . . . .
H58 H 0.112034 0.541903 -0.190078 0.064 Uiso 1 1 calc R U . . .
C64 C 0.3746(7) 0.6537(2) 0.0974(6) 0.0445(13) Uani 1 1 d . . . . .
C8 C 0.7270(8) 0.3081(2) 0.3930(6) 0.0505(14) Uani 1 1 d . . . . .
H8A H 0.655447 0.291623 0.326868 0.061 Uiso 1 1 calc R U . . .
H8B H 0.811541 0.312288 0.366344 0.061 Uiso 1 1 calc R U . . .
C65 C 0.4877(7) 0.6355(2) 0.1836(6) 0.0522(14) Uani 1 1 d . . . . .
H65 H 0.534068 0.613950 0.151967 0.063 Uiso 1 1 calc R U . . .
C44 C 0.4818(9) 0.5434(2) -0.0265(7) 0.0617(18) Uani 1 1 d . U . . .
C12 C 0.5598(8) 0.3712(2) 0.3369(7) 0.0571(16) Uani 1 1 d . . . . .
H12 H 0.526106 0.395075 0.371041 0.069 Uiso 1 1 calc R U . . .
C49 C 0.1671(11) 0.5644(4) 0.0846(7) 0.080(3) Uani 1 1 d . U . . .
H49 H 0.129498 0.589980 0.041212 0.096 Uiso 1 1 calc R U . . .
C43 C 0.3630(8) 0.5637(2) -0.0138(6) 0.0556(16) Uani 1 1 d . U . . .
C67 C 0.4627(4) 0.6572(2) 0.3938(4) 0.0618(17) Uani 1 1 d G . . . .
H67 H 0.364255 0.661276 0.352789 0.074 Uiso 1 1 calc R U . . .
C68 C 0.5215(6) 0.6634(2) 0.5255(4) 0.075(2) Uani 1 1 d G . . . .
H68 H 0.462772 0.671769 0.573547 0.090 Uiso 1 1 calc R U . . .
C69 C 0.6671(6) 0.6573(3) 0.5862(3) 0.094(3) Uani 1 1 d G . . . .
H69 H 0.706892 0.661555 0.675224 0.113 Uiso 1 1 calc R U . . .
C70 C 0.7540(5) 0.6450(3) 0.5151(5) 0.098(4) Uani 1 1 d G . . . .
H70 H 0.852497 0.640850 0.556143 0.117 Uiso 1 1 calc R U . . .
C71 C 0.6952(5) 0.6387(2) 0.3834(5) 0.078(2) Uani 1 1 d G . . . .
H71 H 0.753983 0.630357 0.335385 0.093 Uiso 1 1 calc R U . . .
C66 C 0.5496(5) 0.6448(2) 0.3228(3) 0.0559(15) Uani 1 1 d G . . . .
C14 C 0.5594(9) 0.3435(3) 0.1214(7) 0.0654(18) Uani 1 1 d . . . . .
H14 H 0.656841 0.336540 0.156131 0.079 Uiso 1 1 calc R U . . .
O10 O -0.0103(13) 0.5618(5) 0.1923(10) 0.139(5) Uani 1 1 d . U . . .
C48 C 0.2891(10) 0.5447(3) 0.0684(6) 0.068(2) Uani 1 1 d . U . . .
C15 C 0.4872(14) 0.3361(4) -0.0071(9) 0.094(3) Uani 1 1 d . . . . .
H15 H 0.536082 0.324424 -0.059809 0.113 Uiso 1 1 calc R U . . .
O4 O 0.9408(13) 0.4174(5) 0.3203(9) 0.138(4) Uani 1 1 d . . . . .
O5 O 0.3490(9) 0.4781(5) 0.6907(12) 0.139(5) Uani 1 1 d . . . . .
C39 C 0.9289(11) 0.4233(3) 0.4301(10) 0.082(3) Uani 1 1 d D . . . .
C57 C 0.0392(9) 0.5506(3) -0.3829(7) 0.0642(18) Uani 1 1 d . . . . .
H57 H -0.024364 0.527221 -0.401216 0.077 Uiso 1 1 calc R U . . .
C47 C 0.3449(13) 0.5056(3) 0.1316(7) 0.084(3) Uani 1 1 d . U . . .
C41 C 0.7434(11) 0.5506(5) -0.1977(11) 0.094(3) Uani 1 1 d . . . . .
H41A H 0.705198 0.541711 -0.286793 0.141 Uiso 1 1 calc R U . . .
H41B H 0.838944 0.538985 -0.159974 0.141 Uiso 1 1 calc R U . . .
H41C H 0.747240 0.581766 -0.193103 0.141 Uiso 1 1 calc R U . . .
C51 C 0.1613(18) 0.5063(4) 0.2299(9) 0.103(4) Uani 1 1 d . U . . .
H51 H 0.115102 0.493322 0.282751 0.124 Uiso 1 1 calc R U . . .
C76 C -0.4623(10) 0.7160(4) -0.1217(12) 0.0848(17) Uani 1 1 d . U . . .
H76A H -0.509022 0.737390 -0.085026 0.127 Uiso 1 1 calc R U . . .
H76B H -0.471766 0.687879 -0.086827 0.127 Uiso 1 1 calc R U . . .
H76C H -0.506734 0.715479 -0.214235 0.127 Uiso 1 1 calc R U . . .
C18 C 0.3447(10) 0.3726(4) 0.1447(10) 0.094(3) Uani 1 1 d . . . . .
H18 H 0.295904 0.386434 0.194016 0.113 Uiso 1 1 calc R U . . .
C46 C 0.4664(14) 0.4855(3) 0.1143(10) 0.089(3) Uani 1 1 d . U . . .
H46 H 0.501765 0.459478 0.156336 0.107 Uiso 1 1 calc R U . . .
C50 C 0.1050(13) 0.5449(4) 0.1661(9) 0.097(4) Uani 1 1 d . U . . .
C2 C 1.3105(4) 0.2712(2) 0.5932(7) 0.0883(12) Uani 1 1 d G U . . .
C7 C 1.2129(6) 0.2685(2) 0.4699(6) 0.0874(12) Uani 1 1 d G U . . .
H7 H 1.242347 0.274059 0.398425 0.105 Uiso 1 1 calc R U . . .
C6 C 1.0716(5) 0.2574(2) 0.4524(5) 0.0848(12) Uani 1 1 d G U . . .
H6 H 1.005546 0.255482 0.369031 0.102 Uiso 1 1 calc R U . . .
C5 C 1.0280(4) 0.2491(2) 0.5581(6) 0.0821(12) Uani 1 1 d G U . . .
C4 C 1.1256(6) 0.2519(2) 0.6813(6) 0.0854(12) Uani 1 1 d G U . . .
H4 H 1.096136 0.246269 0.752808 0.102 Uiso 1 1 calc R U . . .
C3 C 1.2669(5) 0.2630(2) 0.6989(5) 0.0880(12) Uani 1 1 d G U . . .
H3 H 1.332940 0.264846 0.782205 0.106 Uiso 1 1 calc R U . . .
C53 C -0.0639(17) 0.6035(9) 0.1405(15) 0.144(7) Uani 1 1 d . U . . .
H53A H -0.092549 0.602569 0.047518 0.216 Uiso 1 1 calc R U . . .
H53B H 0.010487 0.624942 0.172604 0.216 Uiso 1 1 calc R U . . .
H53C H -0.145694 0.611036 0.166545 0.216 Uiso 1 1 calc R U . . .
C45 C 0.5284(12) 0.5037(3) 0.0387(8) 0.077(2) Uani 1 1 d . U . . .
H45 H 0.607665 0.489815 0.026720 0.093 Uiso 1 1 calc R U . . .
C52 C 0.2783(18) 0.4876(5) 0.2180(9) 0.109(5) Uani 1 1 d . U . . .
H52 H 0.316465 0.462771 0.265743 0.131 Uiso 1 1 calc R U . . .
C17 C 0.2734(13) 0.3633(6) 0.0166(13) 0.142(7) Uani 1 1 d . . . . .
H17 H 0.175287 0.369429 -0.018681 0.171 Uiso 1 1 calc R U . . .
C1 C 1.4632(10) 0.2843(4) 0.6127(13) 0.0945(18) Uani 1 1 d . U . . .
H1A H 1.472356 0.315230 0.623374 0.142 Uiso 1 1 calc R U . . .
H1B H 1.489254 0.275753 0.538451 0.142 Uiso 1 1 calc R U . . .
H1C H 1.526015 0.270219 0.688710 0.142 Uiso 1 1 calc R U . . .
C34 C 0.4971(6) 0.53409(15) 0.4742(6) 0.127(6) Uani 1 1 d G . . . .
H34 H 0.480677 0.560023 0.427756 0.152 Uiso 1 1 calc R U . . .
C33 C 0.4159(5) 0.5239(2) 0.5523(6) 0.115(5) Uani 1 1 d G . . . .
H33 H 0.344562 0.542901 0.558665 0.138 Uiso 1 1 calc R U . . .
C31 C 0.4401(5) 0.4855(2) 0.6210(5) 0.104(4) Uani 1 1 d G . . . .
C30 C 0.5456(4) 0.45741(16) 0.6116(4) 0.075(2) Uani 1 1 d G . . . .
H30 H 0.561954 0.431481 0.658002 0.090 Uiso 1 1 calc R U . . .
C29 C 0.6268(4) 0.46762(11) 0.5335(3) 0.0616(18) Uani 1 1 d G . . . .
C35 C 0.6025(5) 0.50597(11) 0.4648(4) 0.086(3) Uani 1 1 d G . . . .
C36 C 0.6837(6) 0.51618(14) 0.3867(5) 0.085(3) Uani 1 1 d G . . . .
H36 H 0.667322 0.542111 0.340242 0.102 Uiso 1 1 calc R U . . .
C37 C 0.7892(6) 0.48805(16) 0.3773(4) 0.084(3) Uani 1 1 d G . . . .
H37 H 0.844076 0.494963 0.324452 0.101 Uiso 1 1 calc R U . . .
C38 C 0.8134(4) 0.44971(14) 0.4459(4) 0.0626(18) Uani 1 1 d G . . . .
C28 C 0.7322(4) 0.43950(11) 0.5240(4) 0.0545(15) Uani 1 1 d G . . . .
C16 C 0.3438(14) 0.3456(5) -0.0581(10) 0.124(6) Uani 1 1 d . . . . .
H16 H 0.294597 0.339862 -0.145075 0.149 Uiso 1 1 calc R U . . .
C32 C 0.3664(18) 0.4395(6) 0.7624(17) 0.124(5) Uani 1 1 d . . . . .
H32A H 0.338971 0.415267 0.704237 0.186 Uiso 1 1 calc R U . . .
H32B H 0.306373 0.440403 0.816797 0.186 Uiso 1 1 calc R U . . .
H32C H 0.465599 0.436533 0.815378 0.186 Uiso 1 1 calc R U . . .
C40 C 1.119(2) 0.3779(8) 0.490(2) 0.170(8) Uani 1 1 d D U . . .
H40A H 1.209460 0.378771 0.558695 0.256 Uiso 1 1 calc R U . . .
H40B H 1.130138 0.389742 0.412341 0.256 Uiso 1 1 calc R U . . .
H40C H 1.085854 0.348387 0.474639 0.256 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
S2 O7 1.427(5) . ?
S2 O6 1.433(5) . ?
S2 N2 1.601(6) . ?
S2 C72 1.777(4) . ?
S1 O2 1.425(6) . ?
S1 O1 1.429(5) . ?
S1 N1 1.631(5) . ?
S1 C5 1.758(4) . ?
N2 C63 1.466(9) . ?
N2 C62 1.477(7) . ?
O3 C39 1.269(12) . ?
O3 C40 1.479(18) . ?
O8 C42 1.342(10) . ?
O8 C41 1.435(14) . ?
C55 H55 0.9400 . ?
C55 C54 1.379(9) . ?
C55 C56 1.373(11) . ?
O9 C42 1.194(10) . ?
N1 C9 1.488(7) . ?
N1 C8 1.456(9) . ?
C59 C54 1.391(9) . ?
C59 C60 1.492(8) . ?
C59 C58 1.378(9) . ?
C42 C44 1.471(12) . ?
C54 H54 0.9400 . ?
C10 C19 1.365(8) . ?
C10 C11 1.485(8) . ?
C10 C9 1.527(9) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 C64 1.527(9) . ?
C19 C20 1.510(7) . ?
C19 C28 1.502(7) . ?
C61 C60 1.343(9) . ?
C61 C62 1.499(10) . ?
C61 C64 1.463(8) . ?
C60 C43 1.502(10) . ?
C11 C8 1.470(10) . ?
C11 C12 1.332(10) . ?
C21 H21 0.9400 . ?
C21 C22 1.3900 . ?
C21 C20 1.3900 . ?
C22 H22 0.9400 . ?
C22 C23 1.3900 . ?
C23 H23 0.9400 . ?
C23 C24 1.3900 . ?
C24 H24 0.9400 . ?
C24 C25 1.3900 . ?
C25 H25 0.9400 . ?
C25 C20 1.3900 . ?
C56 H56 0.9400 . ?
C56 C57 1.373(11) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C72 C78 1.3900 . ?
C72 C73 1.3900 . ?
C78 H78 0.9400 . ?
C78 C77 1.3900 . ?
C77 H77 0.9400 . ?
C77 C75 1.3900 . ?
C75 C74 1.3900 . ?
C75 C76 1.517(10) . ?
C74 H74 0.9400 . ?
C74 C73 1.3900 . ?
C73 H73 0.9400 . ?
C13 C12 1.472(10) . ?
C13 C14 1.410(11) . ?
C13 C18 1.383(11) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C58 H58 0.9400 . ?
C58 C57 1.394(10) . ?
C64 C65 1.336(10) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C65 H65 0.9400 . ?
C65 C66 1.482(7) . ?
C44 C43 1.379(12) . ?
C44 C45 1.428(11) . ?
C12 H12 0.9400 . ?
C49 H49 0.9400 . ?
C49 C48 1.415(15) . ?
C49 C50 1.381(12) . ?
C43 C48 1.460(10) . ?
C67 H67 0.9400 . ?
C67 C68 1.3900 . ?
C67 C66 1.3900 . ?
C68 H68 0.9400 . ?
C68 C69 1.3900 . ?
C69 H69 0.9400 . ?
C69 C70 1.3900 . ?
C70 H70 0.9400 . ?
C70 C71 1.3900 . ?
C71 H71 0.9400 . ?
C71 C66 1.3900 . ?
C14 H14 0.9400 . ?
C14 C15 1.382(12) . ?
O10 C50 1.369(18) . ?
O10 C53 1.45(3) . ?
C48 C47 1.419(14) . ?
C15 H15 0.9400 . ?
C15 C16 1.378(17) . ?
O4 C39 1.266(12) . ?
O5 C31 1.380(13) . ?
O5 C32 1.41(2) . ?
C39 C38 1.462(11) . ?
C57 H57 0.9400 . ?
C47 C46 1.422(18) . ?
C47 C52 1.435(15) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 H41C 0.9700 . ?
C51 H51 0.9400 . ?
C51 C50 1.41(2) . ?
C51 C52 1.34(2) . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C76 H76C 0.9700 . ?
C18 H18 0.9400 . ?
C18 C17 1.387(14) . ?
C46 H46 0.9400 . ?
C46 C45 1.311(16) . ?
C2 C7 1.3900 . ?
C2 C3 1.3900 . ?
C2 C1 1.509(11) . ?
C7 H7 0.9400 . ?
C7 C6 1.3900 . ?
C6 H6 0.9400 . ?
C6 C5 1.3900 . ?
C5 C4 1.3900 . ?
C4 H4 0.9400 . ?
C4 C3 1.3900 . ?
C3 H3 0.9400 . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 H53C 0.9700 . ?
C45 H45 0.9400 . ?
C52 H52 0.9400 . ?
C17 H17 0.9400 . ?
C17 C16 1.354(18) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 H1C 0.9700 . ?
C34 H34 0.9400 . ?
C34 C33 1.3900 . ?
C34 C35 1.3900 . ?
C33 H33 0.9400 . ?
C33 C31 1.3900 . ?
C31 C30 1.3900 . ?
C30 H30 0.9400 . ?
C30 C29 1.3900 . ?
C29 C35 1.3900 . ?
C29 C28 1.3900 . ?
C35 C36 1.3900 . ?
C36 H36 0.9400 . ?
C36 C37 1.3900 . ?
C37 H37 0.9400 . ?
C37 C38 1.3900 . ?
C38 C28 1.3900 . ?
C16 H16 0.9400 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 H32C 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 H40C 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 S2 O6 120.0(3) . . ?
O7 S2 N2 106.5(3) . . ?
O7 S2 C72 109.6(3) . . ?
O6 S2 N2 107.7(3) . . ?
O6 S2 C72 107.4(3) . . ?
N2 S2 C72 104.6(3) . . ?
O2 S1 O1 119.9(3) . . ?
O2 S1 N1 107.5(3) . . ?
O2 S1 C5 106.0(3) . . ?
O1 S1 N1 105.9(3) . . ?
O1 S1 C5 108.4(3) . . ?
N1 S1 C5 108.8(3) . . ?
C63 N2 S2 121.3(4) . . ?
C63 N2 C62 111.4(5) . . ?
C62 N2 S2 122.3(4) . . ?
C39 O3 C40 110.9(11) . . ?
C42 O8 C41 117.3(8) . . ?
C54 C55 H55 119.7 . . ?
C56 C55 H55 119.7 . . ?
C56 C55 C54 120.6(6) . . ?
C9 N1 S1 118.8(4) . . ?
C8 N1 S1 120.0(4) . . ?
C8 N1 C9 111.8(5) . . ?
C54 C59 C60 121.8(5) . . ?
C58 C59 C54 117.4(6) . . ?
C58 C59 C60 120.8(6) . . ?
O8 C42 C44 111.9(7) . . ?
O9 C42 O8 121.7(8) . . ?
O9 C42 C44 126.4(7) . . ?
C55 C54 C59 121.3(6) . . ?
C55 C54 H54 119.3 . . ?
C59 C54 H54 119.3 . . ?
C19 C10 C11 125.6(6) . . ?
C19 C10 C9 125.1(5) . . ?
C11 C10 C9 108.7(5) . . ?
N2 C63 H63A 111.5 . . ?
N2 C63 H63B 111.5 . . ?
N2 C63 C64 101.3(5) . . ?
H63A C63 H63B 109.3 . . ?
C64 C63 H63A 111.5 . . ?
C64 C63 H63B 111.5 . . ?
C10 C19 C20 122.0(5) . . ?
C10 C19 C28 121.7(5) . . ?
C28 C19 C20 116.3(4) . . ?
C60 C61 C62 124.6(6) . . ?
C60 C61 C64 126.6(6) . . ?
C64 C61 C62 108.5(5) . . ?
C59 C60 C43 113.6(5) . . ?
C61 C60 C59 122.6(6) . . ?
C61 C60 C43 123.2(5) . . ?
C8 C11 C10 106.3(6) . . ?
C12 C11 C10 125.9(6) . . ?
C12 C11 C8 127.2(6) . . ?
C22 C21 H21 120.0 . . ?
C22 C21 C20 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C20 120.0 . . ?
C20 C25 H25 120.0 . . ?
C21 C20 C19 119.1(3) . . ?
C25 C20 C19 120.5(3) . . ?
C25 C20 C21 120.0 . . ?
C55 C56 H56 120.4 . . ?
C55 C56 C57 119.2(6) . . ?
C57 C56 H56 120.4 . . ?
N1 C9 C10 101.2(5) . . ?
N1 C9 H9A 111.5 . . ?
N1 C9 H9B 111.5 . . ?
C10 C9 H9A 111.5 . . ?
C10 C9 H9B 111.5 . . ?
H9A C9 H9B 109.3 . . ?
C78 C72 S2 116.3(3) . . ?
C78 C72 C73 120.0 . . ?
C73 C72 S2 123.7(3) . . ?
C72 C78 H78 120.0 . . ?
C77 C78 C72 120.0 . . ?
C77 C78 H78 120.0 . . ?
C78 C77 H77 120.0 . . ?
C75 C77 C78 120.0 . . ?
C75 C77 H77 120.0 . . ?
C77 C75 C74 120.0 . . ?
C77 C75 C76 120.8(5) . . ?
C74 C75 C76 119.0(5) . . ?
C75 C74 H74 120.0 . . ?
C75 C74 C73 120.0 . . ?
C73 C74 H74 120.0 . . ?
C72 C73 H73 120.0 . . ?
C74 C73 C72 120.0 . . ?
C74 C73 H73 120.0 . . ?
C14 C13 C12 122.2(7) . . ?
C18 C13 C12 119.6(7) . . ?
C18 C13 C14 118.1(7) . . ?
N2 C62 C61 103.7(5) . . ?
N2 C62 H62A 111.0 . . ?
N2 C62 H62B 111.0 . . ?
C61 C62 H62A 111.0 . . ?
C61 C62 H62B 111.0 . . ?
H62A C62 H62B 109.0 . . ?
C59 C58 H58 119.3 . . ?
C59 C58 C57 121.4(6) . . ?
C57 C58 H58 119.3 . . ?
C61 C64 C63 107.0(6) . . ?
C65 C64 C63 123.9(5) . . ?
C65 C64 C61 129.1(6) . . ?
N1 C8 C11 103.2(5) . . ?
N1 C8 H8A 111.1 . . ?
N1 C8 H8B 111.1 . . ?
C11 C8 H8A 111.1 . . ?
C11 C8 H8B 111.1 . . ?
H8A C8 H8B 109.1 . . ?
C64 C65 H65 115.8 . . ?
C64 C65 C66 128.5(6) . . ?
C66 C65 H65 115.8 . . ?
C43 C44 C42 120.7(6) . . ?
C43 C44 C45 119.5(8) . . ?
C45 C44 C42 119.8(8) . . ?
C11 C12 C13 126.6(6) . . ?
C11 C12 H12 116.7 . . ?
C13 C12 H12 116.7 . . ?
C48 C49 H49 121.0 . . ?
C50 C49 H49 121.0 . . ?
C50 C49 C48 117.9(11) . . ?
C44 C43 C60 121.8(6) . . ?
C44 C43 C48 119.4(7) . . ?
C48 C43 C60 118.7(7) . . ?
C68 C67 H67 120.0 . . ?
C68 C67 C66 120.0 . . ?
C66 C67 H67 120.0 . . ?
C67 C68 H68 120.0 . . ?
C69 C68 C67 120.0 . . ?
C69 C68 H68 120.0 . . ?
C68 C69 H69 120.0 . . ?
C70 C69 C68 120.0 . . ?
C70 C69 H69 120.0 . . ?
C69 C70 H70 120.0 . . ?
C69 C70 C71 120.0 . . ?
C71 C70 H70 120.0 . . ?
C70 C71 H71 120.0 . . ?
C66 C71 C70 120.0 . . ?
C66 C71 H71 120.0 . . ?
C67 C66 C65 120.8(4) . . ?
C71 C66 C65 119.1(4) . . ?
C71 C66 C67 120.0 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.1(8) . . ?
C15 C14 H14 120.0 . . ?
C50 O10 C53 119.1(10) . . ?
C49 C48 C43 121.4(8) . . ?
C49 C48 C47 121.4(8) . . ?
C47 C48 C43 117.3(9) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.2(10) . . ?
C16 C15 H15 119.9 . . ?
C31 O5 C32 118.0(9) . . ?
O3 C39 C38 119.3(8) . . ?
O4 C39 O3 119.6(11) . . ?
O4 C39 C38 120.9(11) . . ?
C56 C57 C58 120.1(7) . . ?
C56 C57 H57 119.9 . . ?
C58 C57 H57 119.9 . . ?
C48 C47 C46 121.5(9) . . ?
C48 C47 C52 118.1(13) . . ?
C46 C47 C52 120.4(12) . . ?
O8 C41 H41A 109.5 . . ?
O8 C41 H41B 109.5 . . ?
O8 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C50 C51 H51 118.8 . . ?
C52 C51 H51 118.8 . . ?
C52 C51 C50 122.4(10) . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C13 C18 H18 119.7 . . ?
C13 C18 C17 120.6(9) . . ?
C17 C18 H18 119.7 . . ?
C47 C46 H46 120.5 . . ?
C45 C46 C47 118.9(9) . . ?
C45 C46 H46 120.5 . . ?
C49 C50 C51 120.7(13) . . ?
O10 C50 C49 122.9(14) . . ?
O10 C50 C51 116.4(11) . . ?
C7 C2 C3 120.0 . . ?
C7 C2 C1 120.1(7) . . ?
C3 C2 C1 119.9(7) . . ?
C2 C7 H7 120.0 . . ?
C6 C7 C2 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C6 H6 120.0 . . ?
C7 C6 C5 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C5 S1 120.4(3) . . ?
C6 C5 C4 120.0 . . ?
C4 C5 S1 119.3(3) . . ?
C5 C4 H4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
O10 C53 H53A 109.5 . . ?
O10 C53 H53B 109.5 . . ?
O10 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C44 C45 H45 118.3 . . ?
C46 C45 C44 123.4(11) . . ?
C46 C45 H45 118.3 . . ?
C47 C52 H52 120.3 . . ?
C51 C52 C47 119.4(13) . . ?
C51 C52 H52 120.3 . . ?
C18 C17 H17 119.7 . . ?
C16 C17 C18 120.6(9) . . ?
C16 C17 H17 119.7 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 120.0 . . ?
C35 C34 H34 120.0 . . ?
C34 C33 H33 120.0 . . ?
C31 C33 C34 120.0 . . ?
C31 C33 H33 120.0 . . ?
O5 C31 C33 114.7(7) . . ?
O5 C31 C30 125.2(7) . . ?
C30 C31 C33 120.0 . . ?
C31 C30 H30 120.0 . . ?
C31 C30 C29 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C29 C35 120.0 . . ?
C30 C29 C28 120.0 . . ?
C35 C29 C28 120.0 . . ?
C29 C35 C34 120.0 . . ?
C36 C35 C34 120.0 . . ?
C36 C35 C29 120.0 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 120.0 . . ?
C37 C36 H36 120.0 . . ?
C36 C37 H37 120.0 . . ?
C36 C37 C38 120.0 . . ?
C38 C37 H37 120.0 . . ?
C37 C38 C39 114.9(5) . . ?
C28 C38 C39 125.1(5) . . ?
C28 C38 C37 120.0 . . ?
C29 C28 C19 120.0(3) . . ?
C38 C28 C19 119.8(3) . . ?
C38 C28 C29 120.0 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.2(9) . . ?
C17 C16 H16 119.9 . . ?
O5 C32 H32A 109.5 . . ?
O5 C32 H32B 109.5 . . ?
O5 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O3 C40 H40A 109.5 . . ?
O3 C40 H40B 109.5 . . ?
O3 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S2 N2 C63 C64 -177.4(4) . . . . ?
S2 N2 C62 C61 -171.7(4) . . . . ?
S2 C72 C78 C77 178.2(6) . . . . ?
S2 C72 C73 C74 -178.1(6) . . . . ?
S1 N1 C9 C10 162.9(4) . . . . ?
S1 N1 C8 C11 -175.0(4) . . . . ?
S1 C5 C4 C3 -173.6(5) . . . . ?
O7 S2 N2 C63 32.1(6) . . . . ?
O7 S2 N2 C62 -175.1(5) . . . . ?
O7 S2 C72 C78 78.8(5) . . . . ?
O7 S2 C72 C73 -103.1(5) . . . . ?
O2 S1 N1 C9 48.1(5) . . . . ?
O2 S1 N1 C8 -168.0(5) . . . . ?
O2 S1 C5 C6 166.7(4) . . . . ?
O2 S1 C5 C4 -19.7(5) . . . . ?
O6 S2 N2 C63 162.1(5) . . . . ?
O6 S2 N2 C62 -45.2(6) . . . . ?
O6 S2 C72 C78 -53.0(5) . . . . ?
O6 S2 C72 C73 125.1(5) . . . . ?
O1 S1 N1 C9 177.4(5) . . . . ?
O1 S1 N1 C8 -38.8(5) . . . . ?
O1 S1 C5 C6 36.8(5) . . . . ?
O1 S1 C5 C4 -149.6(4) . . . . ?
N2 S2 C72 C78 -167.3(4) . . . . ?
N2 S2 C72 C73 10.8(5) . . . . ?
N2 C63 C64 C61 -27.3(6) . . . . ?
N2 C63 C64 C65 149.9(6) . . . . ?
O3 C39 C38 C37 140.6(7) . . . . ?
O3 C39 C38 C28 -38.1(10) . . . . ?
O8 C42 C44 C43 -165.2(6) . . . . ?
O8 C42 C44 C45 17.4(10) . . . . ?
C55 C56 C57 C58 -0.1(12) . . . . ?
O9 C42 C44 C43 17.1(12) . . . . ?
O9 C42 C44 C45 -160.3(9) . . . . ?
N1 S1 C5 C6 -77.9(4) . . . . ?
N1 S1 C5 C4 95.7(4) . . . . ?
C59 C60 C43 C44 77.0(7) . . . . ?
C59 C60 C43 C48 -98.2(6) . . . . ?
C59 C58 C57 C56 0.4(12) . . . . ?
C42 C44 C43 C60 8.8(9) . . . . ?
C42 C44 C43 C48 -176.0(6) . . . . ?
C42 C44 C45 C46 175.4(8) . . . . ?
C54 C55 C56 C57 -0.3(11) . . . . ?
C54 C59 C60 C61 51.1(9) . . . . ?
C54 C59 C60 C43 -137.5(6) . . . . ?
C54 C59 C58 C57 -0.2(10) . . . . ?
C10 C19 C20 C21 139.5(5) . . . . ?
C10 C19 C20 C25 -48.0(7) . . . . ?
C10 C19 C28 C29 114.0(5) . . . . ?
C10 C19 C28 C38 -71.1(6) . . . . ?
C10 C11 C8 N1 28.9(6) . . . . ?
C10 C11 C12 C13 -179.7(7) . . . . ?
C63 N2 C62 C61 -16.6(6) . . . . ?
C63 C64 C65 C66 9.5(11) . . . . ?
C19 C10 C11 C8 150.9(6) . . . . ?
C19 C10 C11 C12 -37.0(10) . . . . ?
C19 C10 C9 N1 -168.3(6) . . . . ?
C61 C60 C43 C44 -111.6(7) . . . . ?
C61 C60 C43 C48 73.2(8) . . . . ?
C61 C64 C65 C66 -173.9(6) . . . . ?
C60 C59 C54 C55 179.9(6) . . . . ?
C60 C59 C58 C57 179.6(7) . . . . ?
C60 C61 C62 N2 172.0(5) . . . . ?
C60 C61 C64 C63 -155.2(6) . . . . ?
C60 C61 C64 C65 27.8(10) . . . . ?
C60 C43 C48 C49 -4.8(9) . . . . ?
C60 C43 C48 C47 175.3(6) . . . . ?
C11 C10 C19 C20 178.9(5) . . . . ?
C11 C10 C19 C28 -4.1(9) . . . . ?
C11 C10 C9 N1 2.6(7) . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C22 C21 C20 C19 172.6(5) . . . . ?
C22 C21 C20 C25 0.0 . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C23 C24 C25 C20 0.0 . . . . ?
C24 C25 C20 C19 -172.4(5) . . . . ?
C24 C25 C20 C21 0.0 . . . . ?
C20 C19 C28 C29 -68.8(5) . . . . ?
C20 C19 C28 C38 106.1(4) . . . . ?
C20 C21 C22 C23 0.0 . . . . ?
C56 C55 C54 C59 0.6(11) . . . . ?
C9 N1 C8 C11 -28.8(7) . . . . ?
C9 C10 C19 C20 -11.7(9) . . . . ?
C9 C10 C19 C28 165.4(6) . . . . ?
C9 C10 C11 C8 -20.0(7) . . . . ?
C9 C10 C11 C12 152.0(7) . . . . ?
C72 S2 N2 C63 -83.9(6) . . . . ?
C72 S2 N2 C62 68.8(6) . . . . ?
C72 C78 C77 C75 0.0 . . . . ?
C78 C72 C73 C74 0.0 . . . . ?
C78 C77 C75 C74 0.0 . . . . ?
C78 C77 C75 C76 -175.1(8) . . . . ?
C77 C75 C74 C73 0.0 . . . . ?
C75 C74 C73 C72 0.0 . . . . ?
C73 C72 C78 C77 0.0 . . . . ?
C13 C14 C15 C16 -1.0(19) . . . . ?
C13 C18 C17 C16 -4(3) . . . . ?
C62 N2 C63 C64 27.2(6) . . . . ?
C62 C61 C60 C59 1.1(9) . . . . ?
C62 C61 C60 C43 -169.5(6) . . . . ?
C62 C61 C64 C63 18.7(6) . . . . ?
C62 C61 C64 C65 -158.3(6) . . . . ?
C58 C59 C54 C55 -0.3(10) . . . . ?
C58 C59 C60 C61 -128.6(7) . . . . ?
C58 C59 C60 C43 42.8(8) . . . . ?
C64 C61 C60 C59 174.0(6) . . . . ?
C64 C61 C60 C43 3.5(10) . . . . ?
C64 C61 C62 N2 -2.0(6) . . . . ?
C64 C65 C66 C67 33.2(10) . . . . ?
C64 C65 C66 C71 -150.4(6) . . . . ?
C8 N1 C9 C10 16.3(7) . . . . ?
C8 C11 C12 C13 -9.3(12) . . . . ?
C44 C43 C48 C49 179.8(6) . . . . ?
C44 C43 C48 C47 0.0(9) . . . . ?
C12 C11 C8 N1 -143.0(7) . . . . ?
C12 C13 C14 C15 -178.4(9) . . . . ?
C12 C13 C18 C17 -179.2(14) . . . . ?
C49 C48 C47 C46 179.2(8) . . . . ?
C49 C48 C47 C52 -3.0(11) . . . . ?
C43 C44 C45 C46 -2.0(12) . . . . ?
C43 C48 C47 C46 -1.0(11) . . . . ?
C43 C48 C47 C52 176.8(7) . . . . ?
C67 C68 C69 C70 0.0 . . . . ?
C68 C67 C66 C65 176.4(6) . . . . ?
C68 C67 C66 C71 0.0 . . . . ?
C68 C69 C70 C71 0.0 . . . . ?
C69 C70 C71 C66 0.0 . . . . ?
C70 C71 C66 C65 -176.4(6) . . . . ?
C70 C71 C66 C67 0.0 . . . . ?
C66 C67 C68 C69 0.0 . . . . ?
C14 C13 C12 C11 -32.4(13) . . . . ?
C14 C13 C18 C17 4(2) . . . . ?
C14 C15 C16 C17 2(3) . . . . ?
C48 C49 C50 O10 177.8(8) . . . . ?
C48 C49 C50 C51 -0.6(12) . . . . ?
C48 C47 C46 C45 0.5(13) . . . . ?
C48 C47 C52 C51 4.2(13) . . . . ?
O4 C39 C38 C37 -44.2(11) . . . . ?
O4 C39 C38 C28 137.0(10) . . . . ?
O5 C31 C30 C29 177.1(6) . . . . ?
C39 C38 C28 C19 3.8(6) . . . . ?
C39 C38 C28 C29 178.7(6) . . . . ?
C47 C46 C45 C44 1.1(14) . . . . ?
C41 O8 C42 O9 0.1(12) . . . . ?
C41 O8 C42 C44 -177.7(7) . . . . ?
C76 C75 C74 C73 175.1(8) . . . . ?
C18 C13 C12 C11 151.2(10) . . . . ?
C18 C13 C14 C15 -1.9(15) . . . . ?
C18 C17 C16 C15 1(3) . . . . ?
C46 C47 C52 C51 -178.0(9) . . . . ?
C50 C49 C48 C43 -178.6(7) . . . . ?
C50 C49 C48 C47 1.2(11) . . . . ?
C50 C51 C52 C47 -3.8(16) . . . . ?
C2 C7 C6 C5 0.0 . . . . ?
C7 C2 C3 C4 0.0 . . . . ?
C7 C6 C5 S1 173.6(5) . . . . ?
C7 C6 C5 C4 0.0 . . . . ?
C6 C5 C4 C3 0.0 . . . . ?
C5 S1 N1 C9 -66.3(5) . . . . ?
C5 S1 N1 C8 77.5(5) . . . . ?
C5 C4 C3 C2 0.0 . . . . ?
C3 C2 C7 C6 0.0 . . . . ?
C53 O10 C50 C49 -4.7(17) . . . . ?
C53 O10 C50 C51 173.7(12) . . . . ?
C45 C44 C43 C60 -173.8(6) . . . . ?
C45 C44 C43 C48 1.4(9) . . . . ?
C52 C47 C46 C45 -177.3(8) . . . . ?
C52 C51 C50 C49 1.9(15) . . . . ?
C52 C51 C50 O10 -176.5(10) . . . . ?
C1 C2 C7 C6 -178.6(8) . . . . ?
C1 C2 C3 C4 178.6(8) . . . . ?
C34 C33 C31 O5 -177.4(6) . . . . ?
C34 C33 C31 C30 0.0 . . . . ?
C34 C35 C36 C37 180.0 . . . . ?
C33 C34 C35 C29 0.0 . . . . ?
C33 C34 C35 C36 180.0 . . . . ?
C33 C31 C30 C29 0.0 . . . . ?
C31 C30 C29 C35 0.0 . . . . ?
C31 C30 C29 C28 180.0 . . . . ?
C30 C29 C35 C34 0.0 . . . . ?
C30 C29 C35 C36 180.0 . . . . ?
C30 C29 C28 C19 -5.1(4) . . . . ?
C30 C29 C28 C38 180.0 . . . . ?
C29 C35 C36 C37 0.0 . . . . ?
C35 C34 C33 C31 0.0 . . . . ?
C35 C29 C28 C19 174.9(4) . . . . ?
C35 C29 C28 C38 0.0 . . . . ?
C35 C36 C37 C38 0.0 . . . . ?
C36 C37 C38 C39 -178.8(5) . . . . ?
C36 C37 C38 C28 0.0 . . . . ?
C37 C38 C28 C19 -174.9(4) . . . . ?
C37 C38 C28 C29 0.0 . . . . ?
C28 C19 C20 C21 -37.6(6) . . . . ?
C28 C19 C20 C25 134.9(4) . . . . ?
C28 C29 C35 C34 180.0 . . . . ?
C28 C29 C35 C36 0.0 . . . . ?
C32 O5 C31 C33 179.5(10) . . . . ?
C32 O5 C31 C30 2.3(14) . . . . ?
C40 O3 C39 O4 3.3(17) . . . . ?
C40 O3 C39 C38 178.4(12) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.045 0.125 0.167 12.0 0.0 ?
2 0.083 0.359 0.213 8.5 0.2 ?
3 -0.045 0.625 0.833 12.0 0.0 ?
4 -0.083 0.859 0.787 8.5 0.2 ?
5 0.469 0.250 0.370 8.2 0.0 ?
6 0.531 0.750 0.630 8.2 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_B
_audit_block_doi                 10.5517/ccdc.csd.cc2m3tzk
_database_code_depnum_ccdc_archive 'CCDC 2416759'
loop_
_audit_author_name
_audit_author_address
lin
;Shaanxi Normal University
China
;
_audit_update_record             
;
2025-01-14 deposited with the CCDC.	2025-07-03 downloaded from the CCDC.
;
_audit_creation_date             2024-05-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_chemical_formula_moiety         'C30 H33 N O5 S'
_chemical_formula_sum            'C30 H33 N O5 S'
_chemical_formula_weight         519.666
_chemical_absolute_configuration rmad
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01788 0.00908 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.03110 0.01806 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.04960 0.03233 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
S 0.33375 0.55836 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.86690 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,-y+1/2,-z
3 -x,y+1/2,-z+1/2
4 -x+1/2,-y,z+1/2

_symmetry_Int_Tables_number      19
_cell_length_a                   10.0206(9)
_cell_length_b                   15.6245(14)
_cell_length_c                   17.2804(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2705.5(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9857
_cell_measurement_temperature    183.00
_cell_measurement_theta_max      68.251
_cell_measurement_theta_min      5.663
_exptl_absorpt_coefficient_mu    1.387
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0709 before and 0.0617 after correction.
The Ratio of minimum to maximum transmission is 0.8997.
The λ/2 correction factor is Not present.
;
_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    1.276
_exptl_crystal_description       block
_exptl_crystal_F_000             1108.861
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_Laue_measured_fraction_full 0.9892
_diffrn_reflns_Laue_measured_fraction_max 0.9893
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19126
_diffrn_reflns_point_group_measured_fraction_full 0.9791
_diffrn_reflns_point_group_measured_fraction_max 0.9786
_diffrn_reflns_theta_full        67.6786
_diffrn_reflns_theta_max         68.26
_diffrn_reflns_theta_min         5.12
_diffrn_ambient_temperature      183.00
_diffrn_measured_fraction_theta_full 0.9892
_diffrn_measured_fraction_theta_max 0.9893
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.965
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              18
_reflns_limit_k_min              -18
_reflns_limit_l_max              20
_reflns_limit_l_min              -20
_reflns_number_gt                4733
_reflns_number_total             4848
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.2748
_refine_diff_density_min         -0.1945
_refine_diff_density_rms         0.0345
_refine_ls_abs_structure_details 
'Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.'
_refine_ls_abs_structure_Flack   0.038(6)
_refine_ls_d_res_high            0.8299
_refine_ls_d_res_low             8.6402
_refine_ls_goodness_of_fit_ref   1.0479
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    52
_refine_ls_number_parameters     340
_refine_ls_number_reflns         4848
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0318
_refine_ls_restrained_S_all      1.0479
_refine_ls_shift/su_max          -0.0009
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0486P)²+0.6000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0867
_refine_ls_wR_factor_ref         0.0874
_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 Ternary CH refined with riding coordinates:
 C00Z(H00Z)
2.b Secondary CH2 refined with riding coordinates:
 C00G(H00b,H00c), C00Y(H00y,H)
2.c Aromatic/amide H refined with riding coordinates:
 C00M(H00M), C00W(H00W), C00R(H00R), C00J(H00J), C00Q(H00Q), C00D(H00D),
 C00S(H00S), C00T(H00T), C00A(H00A), C00X(H00X)
2.d Idealised Me refined as rotating group:
 C00H(H00e,H00f,H00g), C00O(H00h,H00i,H00k), C00U(H00l,H00n,H00o), C00V(H00p,
 H00u,H00v), C010(H01a,H01b,H01c), C011(H01d,H01e,H01f)
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
S001 S 0.68690(4) 0.81709(2) 0.44265(2) 0.03256(12) Uani 1.000000 .
O002 O 0.76029(15) 0.83694(9) 0.51129(8) 0.0474(4) Uani 1.000000 .
O003 O 0.59154(14) 0.54883(9) 0.19833(8) 0.0447(3) Uani 1.000000 .
O004 O 0.22149(14) 0.35912(8) 0.55791(8) 0.0403(3) Uani 1.000000 .
O005 O 0.57235(14) 0.86651(8) 0.42130(8) 0.0431(3) Uani 1.000000 .
O006 O 0.78150(13) 0.48048(9) 0.22998(9) 0.0455(3) Uani 1.000000 .
N007 N 0.63478(15) 0.71880(9) 0.45203(8) 0.0328(3) Uani 1.000000 .
C008 C 0.58275(16) 0.42304(11) 0.27855(9) 0.0284(3) Uani 1.000000 .
C009 C 0.47422(16) 0.54071(10) 0.35341(9) 0.0256(3) Uani 1.000000 .
C00A C 0.36047(16) 0.40757(10) 0.45194(9) 0.0267(3) Uani 1.000000 .
C00B C 0.50213(16) 0.44829(11) 0.33956(9) 0.0259(3) Uani 1.000000 .
C00C C 0.44269(16) 0.38459(10) 0.38816(9) 0.0256(3) Uani 1.000000 .
C00D C 0.60752(17) 0.33555(12) 0.26392(10) 0.0330(4) Uani 1.000000 .
C00E C 0.56035(17) 0.59273(10) 0.38990(9) 0.0270(3) Uani 1.000000 .
C00F C 0.30123(18) 0.34501(11) 0.49553(10) 0.0313(4) Uani 1.000000 .
C00G C 0.53759(17) 0.68808(11) 0.39389(10) 0.0319(4) Uani 1.000000 .
C00H C 0.34428(17) 0.57159(11) 0.31966(10) 0.0310(4) Uani 1.000000 .
C00I C 0.64814(17) 0.49085(12) 0.23014(10) 0.0318(4) Uani 1.000000 .
C00J C 0.75286(18) 0.83436(12) 0.29005(11) 0.0373(4) Uani 1.000000 .
C00K C 0.46562(16) 0.29675(11) 0.37138(9) 0.0287(3) Uani 1.000000 .
C00L C 0.79942(17) 0.81721(11) 0.36453(10) 0.0333(4) Uani 1.000000 .
C00M C 0.93223(19) 0.79464(14) 0.37579(11) 0.0428(4) Uani 1.000000 .
C00N C 0.68873(18) 0.57314(10) 0.42865(9) 0.0303(3) Uani 1.000000 .
C00O C 0.1938(2) 0.44630(12) 0.57728(10) 0.0380(4) Uani 1.000000 .
C00P C 0.96991(19) 0.80029(14) 0.23760(12) 0.0430(5) Uani 1.000000 .
C00Q C 0.54973(18) 0.27422(11) 0.30859(10) 0.0336(4) Uani 1.000000 .
C00R C 0.83789(19) 0.82573(13) 0.22782(12) 0.0418(4) Uani 1.000000 .
C00S C 0.4009(2) 0.23408(11) 0.41745(10) 0.0362(4) Uani 1.000000 .
C00T C 0.3204(2) 0.25739(11) 0.47728(10) 0.0365(4) Uani 1.000000 .
C00U C 0.8932(2) 0.49140(15) 0.46835(14) 0.0513(5) Uani 1.000000 .
C00V C 1.0603(2) 0.79095(19) 0.16867(13) 0.0586(6) Uani 1.000000 .
C00W C 1.0150(2) 0.78561(16) 0.31249(12) 0.0487(5) Uani 1.000000 .
C00X C 0.7609(2) 0.50181(13) 0.42845(12) 0.0425(4) Uani 1.000000 .
C00Y C 0.7328(2) 0.65189(12) 0.47185(13) 0.0464(5) Uani 1.000000 .
C00Z C 0.8634(2) 0.55009(15) 0.19733(14) 0.0500(5) Uani 1.000000 .
C010 C 0.9913(3) 0.5506(2) 0.2448(2) 0.0766(8) Uani 1.000000 .
C011 C 0.8867(4) 0.5323(2) 0.11503(17) 0.0841(10) Uani 1.000000 .
H00M H 0.96568(19) 0.78552(14) 0.42657(11) 0.0514(5) Uiso 1.000000 R
H00W H 1.1051(2) 0.76891(16) 0.32031(12) 0.0584(6) Uiso 1.000000 R
H00R H 0.80569(19) 0.83739(13) 0.17720(12) 0.0501(5) Uiso 1.000000 R
H00J H 0.66308(18) 0.85188(12) 0.28225(11) 0.0447(5) Uiso 1.000000 R
H00Q H 0.56590(18) 0.21555(11) 0.29760(10) 0.0404(5) Uiso 1.000000 R
H00D H 0.66488(17) 0.31944(12) 0.22264(10) 0.0396(4) Uiso 1.000000 R
H00S H 0.4140(2) 0.17511(11) 0.40642(10) 0.0434(5) Uiso 1.000000 R
H00T H 0.2766(2) 0.21464(11) 0.50703(10) 0.0438(5) Uiso 1.000000 R
H00A H 0.34668(16) 0.46616(10) 0.46427(9) 0.0321(4) Uiso 1.000000 R
H00b H 0.44510(17) 0.70098(11) 0.41030(10) 0.0383(4) Uiso 1.000000 R
H00c H 0.55404(17) 0.71512(11) 0.34296(10) 0.0383(4) Uiso 1.000000 R
H00e H 0.3526(4) 0.5760(8) 0.26330(12) 0.0466(5) Uiso 1.000000 GR
H00f H 0.2732(3) 0.5310(5) 0.3325(7) 0.0466(5) Uiso 1.000000 GR
H00g H 0.3225(7) 0.6279(4) 0.3412(6) 0.0466(5) Uiso 1.000000 GR
H00h H 0.1570(13) 0.4757(3) 0.5320(3) 0.0570(6) Uiso 1.000000 GR
H00i H 0.1290(11) 0.44824(12) 0.6197(6) 0.0570(6) Uiso 1.000000 GR
H00k H 0.2765(3) 0.4747(3) 0.5934(8) 0.0570(6) Uiso 1.000000 GR
H00l H 0.9647(3) 0.4910(12) 0.42970(16) 0.0769(8) Uiso 1.000000 GR
H00n H 0.9070(8) 0.5391(6) 0.5043(8) 0.0769(8) Uiso 1.000000 GR
H00o H 0.8940(7) 0.4373(6) 0.4971(9) 0.0769(8) Uiso 1.000000 GR
H00p H 1.0067(3) 0.7788(13) 0.1225(3) 0.0880(9) Uiso 1.000000 GR
H00u H 1.1102(15) 0.8442(5) 0.1609(7) 0.0880(9) Uiso 1.000000 GR
H00v H 1.1229(13) 0.7438(8) 0.1776(5) 0.0880(9) Uiso 1.000000 GR
H00X H 0.7264(2) 0.45393(13) 0.40111(12) 0.0510(5) Uiso 1.000000 R
H00y H 0.8236(2) 0.66922(12) 0.45556(13) 0.0557(6) Uiso 1.000000 R
H H 0.7333(2) 0.64118(12) 0.52831(13) 0.0557(6) Uiso 1.000000 R
H00Z H 0.8160(2) 0.60602(15) 0.20326(14) 0.0600(6) Uiso 1.000000 R
H01a H 0.9695(4) 0.5590(16) 0.2996(3) 0.1149(12) Uiso 1.000000 GR
H01b H 1.0377(13) 0.4958(7) 0.2384(12) 0.1149(12) Uiso 1.000000 GR
H01c H 1.0492(11) 0.5972(10) 0.2271(10) 0.1149(12) Uiso 1.000000 GR
H01d H 0.938(2) 0.4791(9) 0.10979(18) 0.1262(14) Uiso 1.000000 GR
H01e H 0.8009(4) 0.5262(17) 0.0884(3) 0.1262(14) Uiso 1.000000 GR
H01f H 0.937(2) 0.5796(8) 0.0919(4) 0.1262(14) Uiso 1.000000 GR


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 O002 1.4296(14) . ?
S001 O005 1.4317(14) . ?
S001 N007 1.6302(14) . ?
S001 C00L 1.7589(18) . ?
O003 C00I 1.202(2) . ?
O004 C00F 1.360(2) . ?
O004 C00O 1.430(2) . ?
O006 C00I 1.346(2) . ?
O006 C00Z 1.475(2) . ?
N007 C00G 1.479(2) . ?
N007 C00Y 1.475(2) . ?
C008 C00B 1.386(2) . ?
C008 C00D 1.412(2) . ?
C008 C00I 1.501(2) . ?
C009 C00B 1.490(2) . ?
C009 C00E 1.343(2) . ?
C009 C00H 1.506(2) . ?
C00A C00C 1.422(2) . ?
C00A C00F 1.369(2) . ?
C00A H00A 0.9500 . ?
C00B C00C 1.432(2) . ?
C00C C00K 1.422(2) . ?
C00D C00Q 1.360(3) . ?
C00D H00D 0.9500 . ?
C00E C00G 1.509(2) . ?
C00E C00N 1.482(2) . ?
C00F C00T 1.418(2) . ?
C00G H00b 0.9900 . ?
C00G H00c 0.9900 . ?
C00H H00e 0.9800 . ?
C00H H00f 0.9800 . ?
C00H H00g 0.9800 . ?
C00J C00L 1.395(3) . ?
C00J C00R 1.379(3) . ?
C00J H00J 0.9500 . ?
C00K C00Q 1.418(2) . ?
C00K C00S 1.419(2) . ?
C00L C00M 1.391(3) . ?
C00M C00W 1.380(3) . ?
C00M H00M 0.9500 . ?
C00N C00X 1.329(3) . ?
C00N C00Y 1.505(2) . ?
C00O H00h 0.9800 . ?
C00O H00i 0.9800 . ?
C00O H00k 0.9800 . ?
C00P C00R 1.392(3) . ?
C00P C00V 1.503(3) . ?
C00P C00W 1.390(3) . ?
C00Q H00Q 0.9500 . ?
C00R H00R 0.9500 . ?
C00S C00T 1.361(3) . ?
C00S H00S 0.9500 . ?
C00T H00T 0.9500 . ?
C00U C00X 1.503(3) . ?
C00U H00l 0.9800 . ?
C00U H00n 0.9800 . ?
C00U H00o 0.9800 . ?
C00V H00p 0.9800 . ?
C00V H00u 0.9800 . ?
C00V H00v 0.9800 . ?
C00W H00W 0.9500 . ?
C00X H00X 0.9500 . ?
C00Y H00y 0.9900 . ?
C00Y H 0.9900 . ?
C00Z C010 1.522(4) . ?
C00Z C011 1.468(4) . ?
C00Z H00Z 1.0000 . ?
C010 H01a 0.9800 . ?
C010 H01b 0.9800 . ?
C010 H01c 0.9800 . ?
C011 H01d 0.9800 . ?
C011 H01e 0.9800 . ?
C011 H01f 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
O005 S001 O002 120.61(8) . . ?
N007 S001 O002 106.66(8) . . ?
N007 S001 O005 106.07(8) . . ?
C00L S001 O002 107.86(8) . . ?
C00L S001 O005 108.40(9) . . ?
C00L S001 N007 106.42(8) . . ?
C00O O004 C00F 117.01(13) . . ?
C00Z O006 C00I 117.68(15) . . ?
C00G N007 S001 116.68(12) . . ?
C00Y N007 S001 118.52(12) . . ?
C00Y N007 C00G 111.48(14) . . ?
C00D C008 C00B 120.95(16) . . ?
C00I C008 C00B 118.54(15) . . ?
C00I C008 C00D 120.46(15) . . ?
C00E C009 C00B 122.77(15) . . ?
C00H C009 C00B 114.23(13) . . ?
C00H C009 C00E 122.93(15) . . ?
C00F C00A C00C 119.82(15) . . ?
H00A C00A C00C 120.09(9) . . ?
H00A C00A C00F 120.09(10) . . ?
C009 C00B C008 120.50(14) . . ?
C00C C00B C008 119.40(15) . . ?
C00C C00B C009 120.08(14) . . ?
C00B C00C C00A 121.33(14) . . ?
C00K C00C C00A 119.70(15) . . ?
C00K C00C C00B 118.97(15) . . ?
C00Q C00D C008 120.38(16) . . ?
H00D C00D C008 119.81(10) . . ?
H00D C00D C00Q 119.81(10) . . ?
C00G C00E C009 121.46(15) . . ?
C00N C00E C009 130.17(15) . . ?
C00N C00E C00G 108.33(14) . . ?
C00A C00F O004 125.11(15) . . ?
C00T C00F O004 114.34(15) . . ?
C00T C00F C00A 120.55(16) . . ?
C00E C00G N007 104.58(14) . . ?
H00b C00G N007 110.83(9) . . ?
H00b C00G C00E 110.83(9) . . ?
H00c C00G N007 110.83(9) . . ?
H00c C00G C00E 110.83(9) . . ?
H00c C00G H00b 108.9 . . ?
H00e C00H C009 109.5 . . ?
H00f C00H C009 109.5 . . ?
H00f C00H H00e 109.5 . . ?
H00g C00H C009 109.5 . . ?
H00g C00H H00e 109.5 . . ?
H00g C00H H00f 109.5 . . ?
O006 C00I O003 123.94(17) . . ?
C008 C00I O003 125.53(15) . . ?
C008 C00I O006 110.46(15) . . ?
C00R C00J C00L 119.62(17) . . ?
H00J C00J C00L 120.19(11) . . ?
H00J C00J C00R 120.19(11) . . ?
C00Q C00K C00C 119.45(15) . . ?
C00S C00K C00C 118.56(15) . . ?
C00S C00K C00Q 121.98(15) . . ?
C00J C00L S001 119.60(13) . . ?
C00M C00L S001 120.39(14) . . ?
C00M C00L C00J 119.86(17) . . ?
C00W C00M C00L 119.34(18) . . ?
H00M C00M C00L 120.33(11) . . ?
H00M C00M C00W 120.33(11) . . ?
C00X C00N C00E 130.13(16) . . ?
C00Y C00N C00E 108.05(15) . . ?
C00Y C00N C00X 121.81(17) . . ?
H00h C00O O004 109.5 . . ?
H00i C00O O004 109.5 . . ?
H00i C00O H00h 109.5 . . ?
H00k C00O O004 109.5 . . ?
H00k C00O H00h 109.5 . . ?
H00k C00O H00i 109.5 . . ?
C00V C00P C00R 120.27(19) . . ?
C00W C00P C00R 117.97(19) . . ?
C00W C00P C00V 121.74(18) . . ?
C00K C00Q C00D 120.82(15) . . ?
H00Q C00Q C00D 119.59(10) . . ?
H00Q C00Q C00K 119.59(10) . . ?
C00P C00R C00J 121.38(18) . . ?
H00R C00R C00J 119.31(11) . . ?
H00R C00R C00P 119.31(12) . . ?
C00T C00S C00K 120.83(16) . . ?
H00S C00S C00K 119.58(10) . . ?
H00S C00S C00T 119.58(10) . . ?
C00S C00T C00F 120.48(16) . . ?
H00T C00T C00F 119.76(10) . . ?
H00T C00T C00S 119.76(10) . . ?
H00l C00U C00X 109.5 . . ?
H00n C00U C00X 109.5 . . ?
H00n C00U H00l 109.5 . . ?
H00o C00U C00X 109.5 . . ?
H00o C00U H00l 109.5 . . ?
H00o C00U H00n 109.5 . . ?
H00p C00V C00P 109.5 . . ?
H00u C00V C00P 109.5 . . ?
H00u C00V H00p 109.5 . . ?
H00v C00V C00P 109.5 . . ?
H00v C00V H00p 109.5 . . ?
H00v C00V H00u 109.5 . . ?
C00P C00W C00M 121.75(18) . . ?
H00W C00W C00M 119.12(11) . . ?
H00W C00W C00P 119.12(12) . . ?
C00U C00X C00N 124.73(18) . . ?
H00X C00X C00N 117.63(11) . . ?
H00X C00X C00U 117.63(12) . . ?
C00N C00Y N007 105.59(15) . . ?
H00y C00Y N007 110.62(10) . . ?
H00y C00Y C00N 110.62(12) . . ?
H C00Y N007 110.62(11) . . ?
H C00Y C00N 110.62(10) . . ?
H C00Y H00y 108.8 . . ?
C010 C00Z O006 105.42(18) . . ?
C011 C00Z O006 108.6(2) . . ?
C011 C00Z C010 112.9(2) . . ?
H00Z C00Z O006 109.92(10) . . ?
H00Z C00Z C010 109.92(16) . . ?
H00Z C00Z C011 109.92(18) . . ?
H01a C010 C00Z 109.5 . . ?
H01b C010 C00Z 109.5 . . ?
H01b C010 H01a 109.5 . . ?
H01c C010 C00Z 109.5 . . ?
H01c C010 H01a 109.5 . . ?
H01c C010 H01b 109.5 . . ?
H01d C011 C00Z 109.5 . . ?
H01e C011 C00Z 109.5 . . ?
H01e C011 H01d 109.5 . . ?
H01f C011 C00Z 109.5 . . ?
H01f C011 H01d 109.5 . . ?
H01f C011 H01e 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S001 N007 C00G C00E 152.10(13) . . . . ?
S001 N007 C00Y C00N -144.19(15) . . . . ?
S001 C00L C00J C00R -173.26(15) . . . . ?
S001 C00L C00M C00W 172.58(17) . . . . ?
O003 C00I O006 C00Z 8.0(2) . . . . ?
O003 C00I C008 C00B -54.1(2) . . . . ?
O003 C00I C008 C00D 128.45(19) . . . . ?
O004 C00F C00A C00C 179.58(17) . . . . ?
O004 C00F C00T C00S -178.20(16) . . . . ?
O006 C00I C008 C00B 122.94(15) . . . . ?
O006 C00I C008 C00D -54.53(17) . . . . ?
N007 C00G C00E C009 167.86(12) . . . . ?
N007 C00G C00E C00N -14.24(15) . . . . ?
N007 C00Y C00N C00E -4.75(18) . . . . ?
N007 C00Y C00N C00X 174.63(15) . . . . ?
C008 C00B C009 C00E -80.48(17) . . . . ?
C008 C00B C009 C00H 96.75(16) . . . . ?
C008 C00B C00C C00A 179.30(14) . . . . ?
C008 C00B C00C C00K -1.42(17) . . . . ?
C008 C00D C00Q C00K -1.1(2) . . . . ?
C009 C00B C00C C00A -2.36(17) . . . . ?
C009 C00B C00C C00K 176.92(14) . . . . ?
C009 C00E C00N C00X 10.4(2) . . . . ?
C009 C00E C00N C00Y -170.3(2) . . . . ?
C00A C00C C00K C00Q -178.82(15) . . . . ?
C00A C00C C00K C00S 2.43(18) . . . . ?
C00A C00F C00T C00S 1.8(2) . . . . ?
C00B C00C C00K C00Q 1.88(18) . . . . ?
C00B C00C C00K C00S -176.87(15) . . . . ?
C00C C00K C00Q C00D -0.63(19) . . . . ?
C00C C00K C00S C00T -1.09(19) . . . . ?
C00D C00Q C00K C00S 178.08(16) . . . . ?
C00E C00N C00X C00U 177.7(2) . . . . ?
C00F C00T C00S C00K -1.0(2) . . . . ?
C00J C00L C00M C00W -3.0(2) . . . . ?
C00J C00R C00P C00V 179.7(2) . . . . ?
C00J C00R C00P C00W -1.5(2) . . . . ?
C00L C00M C00W C00P 1.4(2) . . . . ?
C00M C00W C00P C00R 0.8(3) . . . . ?
C00M C00W C00P C00V 179.6(2) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
