# 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. 
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data_taiyun_1209_3_auto
_database_code_depnum_ccdc_archive 'CCDC 2381000'
loop_
_audit_author_name
_audit_author_address
'Wang Long'
;Taiyuan University of Technology
China
;
_audit_update_record             
;
2024-08-31 deposited with the CCDC.	2025-02-17 downloaded from the CCDC.
;
_audit_creation_date             2024-08-28
_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         'C38 H38 N2 O2'
_chemical_formula_sum            'C38 H38 N2 O2'
_chemical_formula_weight         554.70
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.5360(12)
_cell_length_b                   5.5532(5)
_cell_length_c                   21.084(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.725(9)
_cell_angle_gamma                90
_cell_volume                     1583.1(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1885
_cell_measurement_temperature    302.11(10)
_cell_measurement_theta_max      28.2330
_cell_measurement_theta_min      1.7440
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.975
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61391
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0633
_diffrn_reflns_av_unetI/netI     0.0761
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            11716
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.720
_diffrn_reflns_theta_min         1.751
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      302.11(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      2.00  72.00   1.00   15.00    --    3.89  21.00 150.00   70
  2  ω    -11.00   9.00   1.00   15.00    --    3.89 -21.00 -15.00   20
  3  ω     -7.00  23.00   1.00   15.00    --    3.89 -99.00   0.00   30
  4  ω      1.00  71.00   1.00   15.00    --    3.89  37.00-120.00   70
  5  ω     34.00  64.00   1.00   15.00    --   -6.24  37.00-180.00   30
  6  ω    -13.00  12.00   1.00   15.00    --   -6.24  37.00-180.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0058554000
_diffrn_orient_matrix_UB_12      -0.0119865000
_diffrn_orient_matrix_UB_13      0.0331389000
_diffrn_orient_matrix_UB_21      0.0509377000
_diffrn_orient_matrix_UB_22      -0.0282887000
_diffrn_orient_matrix_UB_23      0.0045703000
_diffrn_orient_matrix_UB_31      0.0110513000
_diffrn_orient_matrix_UB_32      0.1240050000
_diffrn_orient_matrix_UB_33      0.0042452000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1591
_reflns_number_total             3270
_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 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_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  (Sheldrick, 2015)'
_refine_diff_density_max         0.216
_refine_diff_density_min         -0.213
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         3270
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1386
_refine_ls_R_factor_gt           0.0750
_refine_ls_restrained_S_all      1.029
_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)+(0.1420P)²+0.0768P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2220
_refine_ls_wR_factor_ref         0.2706
_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. Restrained distances
 C15-C10
 1.4 with sigma of 0.01
3. Others
 Fixed Sof: C15(0.5) H15(0.5) C14(0.5) H14(0.5) H13(0.5) H13A(0.5) C12(0.5)
 H12(0.5) C11(0.5) H11(0.5) C11'(0.5) H11'(0.5) C12'(0.5) H12'(0.5) C14'(0.5)
 H14'(0.5) C15'(0.5) H15'(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C15(H15), C14(H14), C13(H13),
 C13(H13A), C12(H12), C11(H11), C11'(H11'), C12'(H12'), C14'(H14'), C15'(H15')
4.c Fitted hexagon refined as free rotating group:
 C10(C15,C14,C13,C12,C11)
4.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C)
;
_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
O1 O 0.61413(14) 0.3390(3) 0.45075(9) 0.0876(7) Uani 1 1 d . . . . .
N1 N 0.60106(17) 0.0253(4) 0.51925(11) 0.0784(7) Uani 1 1 d . . . . .
C1 C 0.4567(2) 0.1546(5) 0.45455(12) 0.0768(8) Uani 1 1 d . . . . .
C2 C 0.5603(2) 0.1665(5) 0.47770(13) 0.0766(8) Uani 1 1 d . . . . .
C3 C 0.4191(2) 0.3105(5) 0.41032(13) 0.0798(8) Uani 1 1 d . . . . .
H3 H 0.462910 0.428312 0.397782 0.096 Uiso 1 1 calc R U . . .
C4 C 0.3206(2) 0.3226(4) 0.37923(13) 0.0756(8) Uani 1 1 d . . . . .
C5 C 0.2457(2) 0.1548(5) 0.38707(15) 0.0909(9) Uani 1 1 d . . . . .
H5 H 0.256862 0.025641 0.414555 0.109 Uiso 1 1 calc R U . . .
C6 C 0.1555(2) 0.1771(5) 0.35484(14) 0.0904(9) Uani 1 1 d . . . . .
H6 H 0.107417 0.060696 0.360760 0.109 Uiso 1 1 calc R U . . .
C7 C 0.1336(2) 0.3668(5) 0.31384(13) 0.0760(8) Uani 1 1 d . . . . .
C8 C 0.2085(2) 0.5336(5) 0.30600(15) 0.0881(9) Uani 1 1 d . . . . .
H8 H 0.197071 0.663102 0.278657 0.106 Uiso 1 1 calc R U . . .
C9 C 0.2988(2) 0.5120(5) 0.33753(14) 0.0844(8) Uani 1 1 d . . . . .
H9 H 0.347055 0.627283 0.330929 0.101 Uiso 1 1 calc R U . . .
C10 C 0.03587(19) 0.3840(5) 0.27972(14) 0.0879(9) Uani 1 1 d DG . . . .
C15 C 0.0241(3) 0.5014(10) 0.22162(19) 0.132(4) Uani 0.5 1 d DG . P A 1
H15 H 0.078139 0.574269 0.203847 0.158 Uiso 0.5 1 calc R U P A 1
C14 C -0.0684(4) 0.5098(13) 0.1901(2) 0.159(6) Uani 0.5 1 d G . P A 1
H14 H -0.076213 0.588309 0.151214 0.191 Uiso 0.5 1 calc R U P A 1
C13 C -0.1491(3) 0.4008(11) 0.2166(3) 0.166(2) Uani 1 1 d G . . A .
H13 H -0.210958 0.406463 0.195550 0.199 Uiso 0.5 1 calc R U P B 1
H13A H -0.217683 0.412129 0.215825 0.199 Uiso 0.5 1 calc R U P C 2
C12 C -0.1373(2) 0.2835(11) 0.2747(3) 0.141(3) Uani 0.5 1 d G . P A 1
H12 H -0.191352 0.210577 0.292521 0.169 Uiso 0.5 1 calc R U P A 1
C11 C -0.0449(3) 0.2751(9) 0.3063(2) 0.119(2) Uani 0.5 1 d G . P A 1
H11 H -0.037000 0.196534 0.345155 0.143 Uiso 0.5 1 calc R U P A 1
C16 C 0.7174(2) 0.3513(5) 0.47129(14) 0.0878(9) Uani 1 1 d . . . . .
H16A H 0.750190 0.201371 0.461558 0.105 Uiso 1 1 calc R U . . .
H16B H 0.723716 0.376835 0.516810 0.105 Uiso 1 1 calc R U . . .
C17 C 0.7635(2) 0.5529(6) 0.43787(17) 0.1026(11) Uani 1 1 d . . . . .
H17A H 0.729334 0.701447 0.447149 0.123 Uiso 1 1 calc R U . . .
H17B H 0.756884 0.525744 0.392419 0.123 Uiso 1 1 calc R U . . .
C18 C 0.8727(3) 0.5778(8) 0.4580(2) 0.1292(14) Uani 1 1 d . . . . .
H18A H 0.878754 0.606928 0.503394 0.155 Uiso 1 1 calc R U . . .
H18B H 0.906087 0.427345 0.449634 0.155 Uiso 1 1 calc R U . . .
C19 C 0.9235(3) 0.7795(8) 0.4240(3) 0.172(2) Uani 1 1 d . . . . .
H19A H 0.896575 0.790870 0.381173 0.258 Uiso 1 1 calc R U . . .
H19B H 0.993162 0.746857 0.423589 0.258 Uiso 1 1 calc R U . . .
H19C H 0.913167 0.928738 0.445684 0.258 Uiso 1 1 calc R U . . .
C11' C -0.0152(6) 0.1796(15) 0.2575(4) 0.120(3) Uani 0.5 1 d . . P A 2
H11' H 0.009477 0.027892 0.268168 0.144 Uiso 0.5 1 calc R U P A 2
C12' C -0.1024(7) 0.198(3) 0.2197(6) 0.165(5) Uani 0.5 1 d . . P A 2
H12' H -0.126638 0.065632 0.196943 0.197 Uiso 0.5 1 calc R U P A 2
C14' C -0.0871(7) 0.602(3) 0.2147(4) 0.140(4) Uani 0.5 1 d . . P A 2
H14' H -0.105540 0.736578 0.190766 0.168 Uiso 0.5 1 calc R U P A 2
C15' C 0.0046(6) 0.595(2) 0.2501(3) 0.113(3) Uani 0.5 1 d . . P A 2
H15' H 0.043771 0.732255 0.253368 0.135 Uiso 0.5 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C2 1.346(3) . ?
O1 C16 1.445(3) . ?
N1 C1 1.399(3) 3_656 ?
N1 C2 1.281(3) . ?
C1 C2 1.463(4) . ?
C1 C3 1.354(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.460(4) . ?
C4 C5 1.392(4) . ?
C4 C9 1.394(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.374(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.386(4) . ?
C7 C8 1.390(4) . ?
C7 C10 1.478(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.368(4) . ?
C9 H9 0.9300 . ?
C10 C15 1.3900 . ?
C10 C11 1.3900 . ?
C10 C11' 1.398(8) . ?
C10 C15' 1.384(11) . ?
C15 H15 0.9300 . ?
C15 C14 1.3900 . ?
C14 H14 0.9300 . ?
C14 C13 1.3900 . ?
C13 H13 0.9300 . ?
C13 H13A 0.9300 . ?
C13 C12 1.3900 . ?
C13 C12' 1.291(13) . ?
C13 C14' 1.398(15) . ?
C12 H12 0.9300 . ?
C12 C11 1.3900 . ?
C11 H11 0.9300 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.477(4) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.525(5) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.513(5) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C11' H11' 0.9300 . ?
C11' C12' 1.396(11) . ?
C12' H12' 0.9300 . ?
C14' H14' 0.9300 . ?
C14' C15' 1.418(11) . ?
C15' H15' 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
C2 O1 C16 116.3(2) . . ?
C2 N1 C1 118.4(2) . 3_656 ?
N1 C1 C2 116.4(2) 3_656 . ?
C3 C1 N1 122.0(3) . 3_656 ?
C3 C1 C2 121.6(3) . . ?
O1 C2 C1 114.9(2) . . ?
N1 C2 O1 120.0(3) . . ?
N1 C2 C1 125.1(3) . . ?
C1 C3 H3 114.9 . . ?
C1 C3 C4 130.2(3) . . ?
C4 C3 H3 114.9 . . ?
C5 C4 C3 124.8(2) . . ?
C5 C4 C9 116.5(3) . . ?
C9 C4 C3 118.7(2) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 121.0(3) . . ?
C6 C5 H5 119.5 . . ?
C5 C6 H6 118.8 . . ?
C5 C6 C7 122.4(3) . . ?
C7 C6 H6 118.8 . . ?
C6 C7 C8 116.4(3) . . ?
C6 C7 C10 120.9(3) . . ?
C8 C7 C10 122.7(3) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 C7 121.6(3) . . ?
C9 C8 H8 119.2 . . ?
C4 C9 H9 119.0 . . ?
C8 C9 C4 122.0(3) . . ?
C8 C9 H9 119.0 . . ?
C15 C10 C7 121.4(3) . . ?
C15 C10 C11 120.0 . . ?
C11 C10 C7 118.6(3) . . ?
C11' C10 C7 121.8(4) . . ?
C15' C10 C7 121.5(5) . . ?
C15' C10 C11' 113.6(5) . . ?
C10 C15 H15 120.0 . . ?
C10 C15 C14 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C14 H14 120.0 . . ?
C13 C14 C15 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C13 H13 120.0 . . ?
C14 C13 C12 120.0 . . ?
C12 C13 H13 120.0 . . ?
C12' C13 H13A 123.1 . . ?
C12' C13 C14' 113.9(7) . . ?
C14' C13 H13A 123.1 . . ?
C13 C12 H12 120.0 . . ?
C13 C12 C11 120.0 . . ?
C11 C12 H12 120.0 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11 120.0 . . ?
O1 C16 H16A 110.0 . . ?
O1 C16 H16B 110.0 . . ?
O1 C16 C17 108.5(2) . . ?
H16A C16 H16B 108.4 . . ?
C17 C16 H16A 110.0 . . ?
C17 C16 H16B 110.0 . . ?
C16 C17 H17A 109.4 . . ?
C16 C17 H17B 109.4 . . ?
C16 C17 C18 111.2(3) . . ?
H17A C17 H17B 108.0 . . ?
C18 C17 H17A 109.4 . . ?
C18 C17 H17B 109.4 . . ?
C17 C18 H18A 109.0 . . ?
C17 C18 H18B 109.0 . . ?
H18A C18 H18B 107.8 . . ?
C19 C18 C17 113.1(4) . . ?
C19 C18 H18A 109.0 . . ?
C19 C18 H18B 109.0 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C10 C11' H11' 119.3 . . ?
C12' C11' C10 121.5(8) . . ?
C12' C11' H11' 119.3 . . ?
C13 C12' C11' 119.4(9) . . ?
C13 C12' H12' 120.3 . . ?
C11' C12' H12' 120.3 . . ?
C13 C14' H14' 120.8 . . ?
C13 C14' C15' 118.3(9) . . ?
C15' C14' H14' 120.8 . . ?
C10 C15' C14' 120.1(9) . . ?
C10 C15' H15' 119.9 . . ?
C14' C15' H15' 119.9 . . ?

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
O1 C16 C17 C18 179.4(3) . . . . ?
N1 C1 C2 O1 179.0(2) 3_656 . . . ?
N1 C1 C2 N1 0.4(4) 3_656 . . . ?
N1 C1 C3 C4 -3.4(5) 3_656 . . . ?
C1 N1 C2 O1 -178.9(2) 3_656 . . . ?
C1 N1 C2 C1 -0.5(4) 3_656 . . . ?
C1 C3 C4 C5 -5.0(5) . . . . ?
C1 C3 C4 C9 176.3(3) . . . . ?
C2 O1 C16 C17 -178.8(2) . . . . ?
C2 C1 C3 C4 177.0(3) . . . . ?
C3 C1 C2 O1 -1.3(4) . . . . ?
C3 C1 C2 N1 -179.8(3) . . . . ?
C3 C4 C5 C6 -178.6(3) . . . . ?
C3 C4 C9 C8 179.1(3) . . . . ?
C4 C5 C6 C7 -0.8(5) . . . . ?
C5 C4 C9 C8 0.3(4) . . . . ?
C5 C6 C7 C8 1.0(4) . . . . ?
C5 C6 C7 C10 179.7(3) . . . . ?
C6 C7 C8 C9 -0.5(4) . . . . ?
C6 C7 C10 C15 -152.7(4) . . . . ?
C6 C7 C10 C11 25.9(4) . . . . ?
C6 C7 C10 C11' -35.9(6) . . . . ?
C6 C7 C10 C15' 165.5(4) . . . . ?
C7 C8 C9 C4 -0.1(5) . . . . ?
C7 C10 C15 C14 178.6(3) . . . . ?
C7 C10 C11 C12 -178.6(3) . . . . ?
C7 C10 C11' C12' -173.3(7) . . . . ?
C7 C10 C15' C14' 176.4(6) . . . . ?
C8 C7 C10 C15 25.9(4) . . . . ?
C8 C7 C10 C11 -155.5(3) . . . . ?
C8 C7 C10 C11' 142.7(5) . . . . ?
C8 C7 C10 C15' -15.9(5) . . . . ?
C9 C4 C5 C6 0.2(4) . . . . ?
C10 C7 C8 C9 -179.1(3) . . . . ?
C10 C15 C14 C13 0.0 . . . . ?
C10 C11' C12' C13 -15.8(16) . . . . ?
C15 C10 C11 C12 0.0 . . . . ?
C15 C14 C13 C12 0.0 . . . . ?
C14 C13 C12 C11 0.0 . . . . ?
C13 C12 C11 C10 0.0 . . . . ?
C13 C14' C15' C10 7.1(11) . . . . ?
C11 C10 C15 C14 0.0 . . . . ?
C16 O1 C2 N1 0.3(4) . . . . ?
C16 O1 C2 C1 -178.3(2) . . . . ?
C16 C17 C18 C19 178.9(4) . . . . ?
C11' C10 C15' C14' 16.2(9) . . . . ?
C12' C13 C14' C15' -35.4(11) . . . . ?
C14' C13 C12' C11' 39.4(14) . . . . ?
C15' C10 C11' C12' -13.1(10) . . . . ?

_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 3.406
_oxdiff_exptl_absorpt_empirical_full_min 0.448
####################################################################### 
# 
# 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_06-0304
_database_code_depnum_ccdc_archive 'CCDC 2381001'
loop_
_audit_author_name
_audit_author_address
'Wang Long'
;Taiyuan University of Technology
China
;
_audit_update_record             
;
2024-08-31 deposited with the CCDC.	2025-02-17 downloaded from the CCDC.
;
_audit_creation_date             2023-03-04
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H34 N2 O2 S2'
_chemical_formula_sum            'C34 H34 N2 O2 S2'
_chemical_formula_weight         566.75
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.0327(10)
_cell_length_b                   12.2831(8)
_cell_length_c                   24.7672(12)
_cell_angle_alpha                77.396(5)
_cell_angle_beta                 89.959(6)
_cell_angle_gamma                64.379(8)
_cell_volume                     2936.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5173
_cell_measurement_temperature    149(2)
_cell_measurement_theta_max      71.1280
_cell_measurement_theta_min      3.6810
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.903
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49321
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light red'
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0911
_diffrn_reflns_av_unetI/netI     0.1035
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            30897
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        66.599
_diffrn_reflns_theta_max         66.599
_diffrn_reflns_theta_min         3.678
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     97.00 126.00   0.50    0.50    --   42.30  77.00 120.00   58
  2  ω      4.00  66.00   0.50    0.50    --   42.30  38.00  30.00  124
  3  ω     87.00 115.00   0.50    0.50    --   42.30  77.00 150.00   56
  4  ω     89.00 130.00   0.50    0.50    --   42.30  77.00-120.00   82
  5  ω     80.00 130.00   0.50    0.50    --   42.30  77.00-150.00  100
  6  ω    -40.00  71.00   0.50    0.50    --   42.30 -57.00  30.00  222
  7  ω     45.00 178.00   0.50    0.80    --  101.60 -25.00-180.00  266
  8  ω     13.00 141.00   0.50    0.80    --  101.60 -82.00  60.00  256
  9  ω    152.00 179.00   0.50    0.80    --  101.60  38.00-180.00   54
 10  ω     29.00  55.00   0.50    0.80    --  101.60 -82.00   0.00   52
 11  ω     92.00 117.00   0.50    0.80    --  101.60 -82.00   0.00   50
 12  ω     16.00 134.00   0.50    0.80    --  101.60 -63.00  60.00  236
 13  ω     16.00 148.00   0.50    0.80    --  101.60 -38.00-180.00  264
 14  ω     51.00 100.00   0.50    0.80    --  101.60 -82.00  30.00   98
 15  ω    160.00 186.00   0.50    0.80    --  101.60  82.00-120.00   52
 16  ω    120.00 146.00   0.50    0.80    --  101.60  38.00-180.00   52
 17  ω     99.00 125.00   0.50    0.80    --  101.60 -82.00 -30.00   52
 18  ω     72.00  97.00   0.50    0.80    --  101.60  38.00-180.00   50
 19  ω     24.00  84.00   0.50    0.50    --   42.10 -82.00-120.00  120
 20  ω    -47.00  55.00   0.50    0.50    --   42.10 -57.00-150.00  204
 21  ω     53.00  87.00   0.50    0.50    --   42.10  57.00  90.00   68
 22  ω     17.00  43.00   0.50    0.50    --   42.10  57.00  90.00   52
 23  ω    -26.00  82.00   0.50    0.50    --   42.10 -82.00-180.00  216
 24  ω     12.00  57.00   0.50    1.00    --  101.60 -12.00 120.00   90
 25  ω     66.00 144.00   0.50    1.00    --  101.60 -82.00-120.00  156
 26  ω     73.00 125.00   0.50    1.00    --  101.60 -82.00 150.00  104
 27  ω     13.00  38.00   0.50    1.00    --  101.60 -82.00-120.00   50
 28  ω     64.00 117.00   0.50    1.00    --  101.60 -82.00 -90.00  106
 29  ω     74.00 118.00   0.50    1.00    --  101.60 -82.00 -60.00   88
 30  ω     82.00 127.00   0.50    1.00    --  101.60 -63.00 120.00   90
 31  ω     30.00  60.00   0.50    1.00    --  101.60  25.00 120.00   60
 32  ω     66.00 169.00   0.50    1.00    --  101.60  25.00 120.00  206
 33  ω     20.00  64.00   0.50    1.00    --  101.60 -63.00 120.00   88
 34  ω     92.00 165.00   0.50    1.00    --  101.60 -12.00 120.00  146
 35  ω     16.00  67.00   0.50    1.00    --  101.60 -38.00 -30.00  102
 36  ω     80.00 108.00   0.50    1.00    --  101.60 -82.00  90.00   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0846556000
_diffrn_orient_matrix_UB_12      0.1380311000
_diffrn_orient_matrix_UB_13      -0.0002231000
_diffrn_orient_matrix_UB_21      -0.0410108000
_diffrn_orient_matrix_UB_22      0.0300176000
_diffrn_orient_matrix_UB_23      -0.0628956000
_diffrn_orient_matrix_UB_31      -0.1241331000
_diffrn_orient_matrix_UB_32      -0.0243865000
_diffrn_orient_matrix_UB_33      0.0123732000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6484
_reflns_number_total             10237
_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 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.849
_refine_diff_density_min         -0.796
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     725
_refine_ls_number_reflns         10237
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1254
_refine_ls_R_factor_gt           0.0954
_refine_ls_restrained_S_all      1.062
_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)+(0.1607P)²+2.8007P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2811
_refine_ls_wR_factor_ref         0.3041
_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:
 C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C31(H31A,H31B), C32(H32A,
 H32B), C33(H33A,H33B), C72(H72A,H72B), C73(H73A,H73B), C74(H74A,H74B),
 C77(H77A,H77B), C78(H78A,H78B), C79(H79A,H79B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C11(H11), C20(H20),
 C22(H22), C23(H23), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C47(H47),
  C49(H49), C50(H50), C54(H54), C55(H55), C56(H56), C57(H57), C58(H58),
 C59(H59), C62(H62), C63(H63), C66(H66), C67(H67), C68(H68), C69(H69), C70(H70)
2.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C34(H34A,H34B,H34C), C75(H75A,H75B,H75C), C80(H80A,H80B,
 H80C)
;
_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
S1 S 0.57388(13) 0.73069(10) 0.63769(5) 0.0426(3) Uani 1 1 d . . . . .
S2 S -0.04057(14) 1.18831(10) 0.38403(5) 0.0442(3) Uani 1 1 d . . . . .
O1 O 0.2558(4) 1.1833(3) 0.49884(14) 0.0460(8) Uani 1 1 d . . . . .
O2 O 0.2794(4) 0.7313(3) 0.51420(14) 0.0461(9) Uani 1 1 d . . . . .
N1 N 0.3690(5) 0.8481(3) 0.54380(17) 0.0434(10) Uani 1 1 d . . . . .
N2 N 0.1699(4) 1.0646(3) 0.46954(16) 0.0412(10) Uani 1 1 d . . . . .
C1 C 0.7718(5) 0.5669(4) 0.7248(2) 0.0421(11) Uani 1 1 d . . . . .
C2 C 0.7216(6) 0.4795(5) 0.7283(2) 0.0536(14) Uani 1 1 d . . . . .
H2 H 0.646352 0.497836 0.703299 0.064 Uiso 1 1 calc R U . . .
C3 C 0.7790(7) 0.3661(5) 0.7676(2) 0.0585(15) Uani 1 1 d . . . . .
H3 H 0.742092 0.308496 0.769880 0.070 Uiso 1 1 calc R U . . .
C4 C 0.8906(6) 0.3380(5) 0.8035(2) 0.0563(15) Uani 1 1 d . . . . .
H4 H 0.931225 0.260571 0.830286 0.068 Uiso 1 1 calc R U . . .
C5 C 0.9412(6) 0.4217(5) 0.7999(2) 0.0563(14) Uani 1 1 d . . . . .
H5 H 1.016941 0.402522 0.824801 0.068 Uiso 1 1 calc R U . . .
C6 C 0.8848(6) 0.5351(5) 0.7606(2) 0.0519(13) Uani 1 1 d . . . . .
H6 H 0.924009 0.591084 0.758217 0.062 Uiso 1 1 calc R U . . .
C7 C 0.7073(5) 0.6913(4) 0.6858(2) 0.0437(12) Uani 1 1 d . . . . .
C8 C 0.7388(6) 0.7887(4) 0.6823(2) 0.0472(12) Uani 1 1 d . . . . .
H8 H 0.811718 0.783536 0.704753 0.057 Uiso 1 1 calc R U . . .
C9 C 0.6538(6) 0.8963(4) 0.6427(2) 0.0488(13) Uani 1 1 d . . . . .
H9 H 0.661514 0.972125 0.636241 0.059 Uiso 1 1 calc R U . . .
C10 C 0.5573(5) 0.8809(4) 0.6138(2) 0.0419(11) Uani 1 1 d . . . . .
C11 C 0.4542(5) 0.9765(4) 0.5719(2) 0.0443(12) Uani 1 1 d . . . . .
H11 H 0.449548 1.057297 0.565946 0.053 Uiso 1 1 calc R U . . .
C12 C 0.3635(5) 0.9653(4) 0.54025(19) 0.0396(11) Uani 1 1 d . . . . .
C13 C 0.2585(6) 1.0705(4) 0.5006(2) 0.0425(12) Uani 1 1 d . . . . .
C14 C 0.1555(5) 1.2863(4) 0.4577(2) 0.0429(11) Uani 1 1 d . . . . .
H14A H 0.063885 1.296375 0.465899 0.052 Uiso 1 1 calc R U . . .
H14B H 0.169671 1.269613 0.420295 0.052 Uiso 1 1 calc R U . . .
C15 C 0.1672(6) 1.4031(4) 0.4588(2) 0.0466(12) Uani 1 1 d . . . . .
H15A H 0.261218 1.389850 0.453840 0.056 Uiso 1 1 calc R U . . .
H15B H 0.146286 1.422584 0.495383 0.056 Uiso 1 1 calc R U . . .
C16 C 0.0718(7) 1.5115(4) 0.4133(2) 0.0570(15) Uani 1 1 d . . . . .
H16A H -0.022033 1.524804 0.418828 0.068 Uiso 1 1 calc R U . . .
H16B H 0.091581 1.490323 0.376966 0.068 Uiso 1 1 calc R U . . .
C17 C 0.0814(8) 1.6326(5) 0.4117(3) 0.075(2) Uani 1 1 d . . . . .
H17A H 0.019049 1.698331 0.380787 0.113 Uiso 1 1 calc R U . . .
H17B H 0.174017 1.620371 0.406306 0.113 Uiso 1 1 calc R U . . .
H17C H 0.057226 1.656771 0.446789 0.113 Uiso 1 1 calc R U . . .
C18 C 0.2791(5) 0.8425(4) 0.5125(2) 0.0403(11) Uani 1 1 d . . . . .
C19 C 0.1737(5) 0.9473(4) 0.4742(2) 0.0403(11) Uani 1 1 d . . . . .
C20 C 0.0779(5) 0.9395(4) 0.4434(2) 0.0435(12) Uani 1 1 d . . . . .
H20 H 0.080462 0.859534 0.448779 0.052 Uiso 1 1 calc R U . . .
C21 C -0.0269(6) 1.0382(4) 0.4035(2) 0.0470(12) Uani 1 1 d . . . . .
C22 C -0.1268(5) 1.0300(4) 0.3745(2) 0.0430(11) Uani 1 1 d . . . . .
H22 H -0.137937 0.956039 0.379879 0.052 Uiso 1 1 calc R U . . .
C23 C -0.2115(6) 1.1411(4) 0.3360(2) 0.0471(12) Uani 1 1 d . . . . .
H23 H -0.284389 1.149511 0.312382 0.057 Uiso 1 1 calc R U . . .
C24 C -0.1774(5) 1.2369(4) 0.3362(2) 0.0444(12) Uani 1 1 d . . . . .
C25 C -0.2382(5) 1.3649(4) 0.3004(2) 0.0433(12) Uani 1 1 d . . . . .
C26 C -0.1828(6) 1.4455(5) 0.3024(2) 0.0562(14) Uani 1 1 d . . . . .
H26 H -0.106956 1.419573 0.328548 0.067 Uiso 1 1 calc R U . . .
C27 C -0.2351(7) 1.5638(5) 0.2670(3) 0.0611(16) Uani 1 1 d . . . . .
H27 H -0.194133 1.617124 0.268726 0.073 Uiso 1 1 calc R U . . .
C28 C -0.3468(7) 1.6036(5) 0.2294(2) 0.0605(16) Uani 1 1 d . . . . .
H28 H -0.383899 1.684446 0.205165 0.073 Uiso 1 1 calc R U . . .
C29 C -0.4028(7) 1.5249(5) 0.2275(2) 0.0600(15) Uani 1 1 d . . . . .
H29 H -0.479541 1.551668 0.201695 0.072 Uiso 1 1 calc R U . . .
C30 C -0.3505(6) 1.4071(5) 0.2624(2) 0.0518(13) Uani 1 1 d . . . . .
H30 H -0.391897 1.354328 0.260390 0.062 Uiso 1 1 calc R U . . .
C31 C 0.3758(5) 0.6257(4) 0.5544(2) 0.0437(12) Uani 1 1 d . . . . .
H31A H 0.367727 0.642402 0.591922 0.052 Uiso 1 1 calc R U . . .
H31B H 0.468798 0.607056 0.544976 0.052 Uiso 1 1 calc R U . . .
C32 C 0.3458(6) 0.5180(4) 0.5533(2) 0.0537(14) Uani 1 1 d . . . . .
H32A H 0.348673 0.505920 0.515023 0.064 Uiso 1 1 calc R U . . .
H32B H 0.253460 0.537236 0.563820 0.064 Uiso 1 1 calc R U . . .
C33 C 0.4464(7) 0.3987(5) 0.5928(3) 0.0612(16) Uani 1 1 d . . . . .
H33A H 0.538576 0.379968 0.582261 0.073 Uiso 1 1 calc R U . . .
H33B H 0.443569 0.411357 0.631033 0.073 Uiso 1 1 calc R U . . .
C34 C 0.4186(10) 0.2880(6) 0.5927(3) 0.099(3) Uani 1 1 d . . . . .
H34A H 0.413101 0.279367 0.554506 0.149 Uiso 1 1 calc R U . . .
H34B H 0.332804 0.300913 0.608034 0.149 Uiso 1 1 calc R U . . .
H34C H 0.491918 0.212224 0.615572 0.149 Uiso 1 1 calc R U . . .
S52 S 0.81254(13) -0.23002(10) 0.85815(5) 0.0433(3) Uani 1 1 d . . . . .
S60 S 0.65637(14) -0.69086(11) 1.11473(5) 0.0453(4) Uani 1 1 d . . . . .
O71 O 0.5279(4) -0.2351(3) 0.98056(14) 0.0461(8) Uani 1 1 d . . . . .
O76 O 0.9483(4) -0.6819(3) 0.99755(14) 0.0462(9) Uani 1 1 d . . . . .
N42 N 0.7310(4) -0.3500(3) 0.95146(17) 0.0433(10) Uani 1 1 d . . . . .
N45 N 0.7454(5) -0.5657(4) 1.02669(16) 0.0430(10) Uani 1 1 d . . . . .
C41 C 0.8415(6) -0.4646(4) 0.9555(2) 0.0433(12) Uani 1 1 d . . . . .
C43 C 0.6364(5) -0.3442(4) 0.9828(2) 0.0410(11) Uani 1 1 d . . . . .
C44 C 0.6353(5) -0.4511(4) 1.0225(2) 0.0430(12) Uani 1 1 d . . . . .
C46 C 0.8409(6) -0.5717(4) 0.9959(2) 0.0434(12) Uani 1 1 d . . . . .
C47 C 0.9433(5) -0.4747(4) 0.9237(2) 0.0430(12) Uani 1 1 d . . . . .
H47 H 1.018532 -0.554398 0.929722 0.052 Uiso 1 1 calc R U . . .
C48 C 0.9023(5) -0.1814(4) 0.8095(2) 0.0411(11) Uani 1 1 d . . . . .
C49 C 1.0325(5) -0.2733(4) 0.8119(2) 0.0424(11) Uani 1 1 d . . . . .
H49 H 1.097779 -0.264017 0.788719 0.051 Uiso 1 1 calc R U . . .
C50 C 1.0573(6) -0.3829(4) 0.8530(2) 0.0472(13) Uani 1 1 d . . . . .
H50 H 1.141825 -0.454926 0.860107 0.057 Uiso 1 1 calc R U . . .
C51 C 0.9487(6) -0.3760(4) 0.8816(2) 0.0435(12) Uani 1 1 d . . . . .
C53 C 0.8363(5) -0.0560(4) 0.7717(2) 0.0426(11) Uani 1 1 d . . . . .
C54 C 0.7013(6) 0.0225(5) 0.7712(2) 0.0539(14) Uani 1 1 d . . . . .
H54 H 0.648318 -0.003268 0.796296 0.065 Uiso 1 1 calc R U . . .
C55 C 0.6419(6) 0.1391(5) 0.7342(3) 0.0611(15) Uani 1 1 d . . . . .
H55 H 0.548404 0.191543 0.734037 0.073 Uiso 1 1 calc R U . . .
C56 C 0.7167(7) 0.1792(5) 0.6981(2) 0.0564(15) Uani 1 1 d . . . . .
H56 H 0.675456 0.259299 0.673235 0.068 Uiso 1 1 calc R U . . .
C57 C 0.8504(7) 0.1036(5) 0.6980(2) 0.0622(17) Uani 1 1 d . . . . .
H57 H 0.902671 0.131252 0.673223 0.075 Uiso 1 1 calc R U . . .
C58 C 0.9109(6) -0.0143(5) 0.7342(2) 0.0557(15) Uani 1 1 d . . . . .
H58 H 1.003813 -0.066922 0.733312 0.067 Uiso 1 1 calc R U . . .
C59 C 0.5328(5) -0.4418(4) 1.0537(2) 0.0435(12) Uani 1 1 d . . . . .
H59 H 0.458343 -0.361849 1.048270 0.052 Uiso 1 1 calc R U . . .
C61 C 0.5652(6) -0.7388(5) 1.1635(2) 0.0452(12) Uani 1 1 d . . . . .
C62 C 0.4404(6) -0.6442(5) 1.1628(2) 0.0458(12) Uani 1 1 d . . . . .
H62 H 0.374932 -0.652795 1.186095 0.055 Uiso 1 1 calc R U . . .
C63 C 0.4175(6) -0.5329(5) 1.1245(2) 0.0457(12) Uani 1 1 d . . . . .
H63 H 0.335595 -0.458714 1.119702 0.055 Uiso 1 1 calc R U . . .
C64 C 0.5251(6) -0.5415(4) 1.0947(2) 0.0449(12) Uani 1 1 d . . . . .
C65 C 0.6292(6) -0.8665(5) 1.1995(2) 0.0461(12) Uani 1 1 d . . . . .
C66 C 0.5559(6) -0.9066(5) 1.2377(2) 0.0516(13) Uani 1 1 d . . . . .
H66 H 0.464047 -0.852414 1.239649 0.062 Uiso 1 1 calc R U . . .
C67 C 0.6155(6) -1.0254(5) 1.2734(2) 0.0564(14) Uani 1 1 d . . . . .
H67 H 0.564418 -1.051129 1.299538 0.068 Uiso 1 1 calc R U . . .
C68 C 0.7490(7) -1.1057(5) 1.2707(3) 0.0629(16) Uani 1 1 d . . . . .
H68 H 0.789537 -1.186937 1.294630 0.076 Uiso 1 1 calc R U . . .
C69 C 0.8227(7) -1.0661(5) 1.2327(3) 0.0652(17) Uani 1 1 d . . . . .
H69 H 0.914708 -1.120067 1.230848 0.078 Uiso 1 1 calc R U . . .
C70 C 0.7628(6) -0.9482(5) 1.1974(2) 0.0571(15) Uani 1 1 d . . . . .
H70 H 0.814179 -0.922689 1.171265 0.068 Uiso 1 1 calc R U . . .
C72 C 0.5232(6) -0.1285(4) 0.9398(2) 0.0456(12) Uani 1 1 d . . . . .
H72A H 0.527755 -0.144052 0.902065 0.055 Uiso 1 1 calc R U . . .
H72B H 0.600297 -0.111904 0.948386 0.055 Uiso 1 1 calc R U . . .
C73 C 0.3906(6) -0.0187(4) 0.9425(2) 0.0487(13) Uani 1 1 d . . . . .
H73A H 0.384306 -0.008289 0.981128 0.058 Uiso 1 1 calc R U . . .
H73B H 0.314400 -0.034893 0.932109 0.058 Uiso 1 1 calc R U . . .
C74 C 0.3800(6) 0.1009(5) 0.9032(3) 0.0594(15) Uani 1 1 d . . . . .
H74A H 0.459262 0.113981 0.912366 0.071 Uiso 1 1 calc R U . . .
H74B H 0.381652 0.091589 0.864484 0.071 Uiso 1 1 calc R U . . .
C75 C 0.2514(7) 0.2140(5) 0.9074(3) 0.0676(18) Uani 1 1 d . . . . .
H75A H 0.248476 0.288297 0.881659 0.101 Uiso 1 1 calc R U . . .
H75B H 0.250196 0.224557 0.945511 0.101 Uiso 1 1 calc R U . . .
H75C H 0.172589 0.202130 0.897666 0.101 Uiso 1 1 calc R U . . .
C77 C 0.9519(5) -0.7886(4) 1.0386(2) 0.0432(12) Uani 1 1 d . . . . .
H77A H 0.874514 -0.804507 1.029640 0.052 Uiso 1 1 calc R U . . .
H77B H 0.946013 -0.772107 1.076145 0.052 Uiso 1 1 calc R U . . .
C78 C 1.0827(6) -0.8994(4) 1.0373(2) 0.0492(13) Uani 1 1 d . . . . .
H78A H 1.159042 -0.879902 1.043447 0.059 Uiso 1 1 calc R U . . .
H78B H 1.085329 -0.917447 1.000156 0.059 Uiso 1 1 calc R U . . .
C79 C 1.0991(6) -1.0143(4) 1.0819(2) 0.0498(13) Uani 1 1 d . . . . .
H79A H 1.091614 -0.994470 1.118734 0.060 Uiso 1 1 calc R U . . .
H79B H 1.024773 -1.035685 1.074594 0.060 Uiso 1 1 calc R U . . .
C80 C 1.2334(7) -1.1259(5) 1.0832(3) 0.075(2) Uani 1 1 d . . . . .
H80A H 1.242213 -1.144893 1.046524 0.112 Uiso 1 1 calc R U . . .
H80B H 1.237573 -1.197845 1.111138 0.112 Uiso 1 1 calc R U . . .
H80C H 1.307314 -1.107123 1.092718 0.112 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
S1 C7 1.719(6) . ?
S1 C10 1.738(5) . ?
S2 C21 1.740(5) . ?
S2 C24 1.718(6) . ?
O1 C13 1.363(5) . ?
O1 C14 1.446(6) . ?
O2 C18 1.356(5) . ?
O2 C31 1.431(6) . ?
N1 C12 1.396(6) . ?
N1 C18 1.293(7) . ?
N2 C13 1.282(7) . ?
N2 C19 1.401(6) . ?
C1 C2 1.393(7) . ?
C1 C6 1.385(8) . ?
C1 C7 1.481(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.391(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.354(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.391(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.368(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.398(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.385(8) . ?
C10 C11 1.436(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.343(7) . ?
C12 C13 1.459(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.501(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.511(7) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.527(7) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.444(7) . ?
C19 C20 1.354(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.430(7) . ?
C21 C22 1.368(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.405(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.382(7) . ?
C24 C25 1.479(7) . ?
C25 C26 1.379(8) . ?
C25 C30 1.386(8) . ?
C26 H26 0.9500 . ?
C26 C27 1.389(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.382(9) . ?
C28 H28 0.9500 . ?
C28 C29 1.361(9) . ?
C29 H29 0.9500 . ?
C29 C30 1.381(8) . ?
C30 H30 0.9500 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.501(7) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.519(7) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.518(8) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
S52 C48 1.729(5) . ?
S52 C51 1.740(5) . ?
S60 C61 1.737(5) . ?
S60 C64 1.736(5) . ?
O71 C43 1.347(6) . ?
O71 C72 1.449(5) . ?
O76 C46 1.351(6) . ?
O76 C77 1.459(5) . ?
N42 C41 1.390(6) . ?
N42 C43 1.287(7) . ?
N45 C44 1.387(6) . ?
N45 C46 1.286(7) . ?
C41 C46 1.471(6) . ?
C41 C47 1.348(7) . ?
C43 C44 1.464(6) . ?
C44 C59 1.347(7) . ?
C47 H47 0.9500 . ?
C47 C51 1.440(6) . ?
C48 C49 1.382(7) . ?
C48 C53 1.476(7) . ?
C49 H49 0.9500 . ?
C49 C50 1.417(7) . ?
C50 H50 0.9500 . ?
C50 C51 1.372(7) . ?
C53 C54 1.379(8) . ?
C53 C58 1.400(7) . ?
C54 H54 0.9500 . ?
C54 C55 1.390(7) . ?
C55 H55 0.9500 . ?
C55 C56 1.373(8) . ?
C56 H56 0.9500 . ?
C56 C57 1.362(9) . ?
C57 H57 0.9500 . ?
C57 C58 1.394(7) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
C59 C64 1.443(7) . ?
C61 C62 1.362(8) . ?
C61 C65 1.479(7) . ?
C62 H62 0.9500 . ?
C62 C63 1.403(7) . ?
C63 H63 0.9500 . ?
C63 C64 1.376(7) . ?
C65 C66 1.390(7) . ?
C65 C70 1.387(8) . ?
C66 H66 0.9500 . ?
C66 C67 1.396(8) . ?
C67 H67 0.9500 . ?
C67 C68 1.385(9) . ?
C68 H68 0.9500 . ?
C68 C69 1.389(9) . ?
C69 H69 0.9500 . ?
C69 C70 1.385(8) . ?
C70 H70 0.9500 . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C73 1.516(7) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.532(7) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C75 1.521(8) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C78 1.502(7) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C78 C79 1.531(6) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C80 1.517(8) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 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
C7 S1 C10 92.2(2) . . ?
C24 S2 C21 92.3(2) . . ?
C13 O1 C14 114.9(4) . . ?
C18 O2 C31 116.9(4) . . ?
C18 N1 C12 117.3(4) . . ?
C13 N2 C19 117.2(4) . . ?
C2 C1 C7 122.5(5) . . ?
C6 C1 C2 117.6(5) . . ?
C6 C1 C7 119.8(5) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 C1 121.5(6) . . ?
C3 C2 H2 119.2 . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.4(5) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.4(5) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 119.2 . . ?
C4 C5 C6 121.6(6) . . ?
C6 C5 H5 119.2 . . ?
C1 C6 C5 120.3(5) . . ?
C1 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C1 C7 S1 121.2(4) . . ?
C8 C7 S1 110.9(4) . . ?
C8 C7 C1 127.9(5) . . ?
C7 C8 H8 123.1 . . ?
C7 C8 C9 113.9(5) . . ?
C9 C8 H8 123.1 . . ?
C8 C9 H9 123.6 . . ?
C10 C9 C8 112.9(4) . . ?
C10 C9 H9 123.6 . . ?
C9 C10 S1 110.2(4) . . ?
C9 C10 C11 125.1(4) . . ?
C11 C10 S1 124.7(4) . . ?
C10 C11 H11 116.1 . . ?
C12 C11 C10 127.8(4) . . ?
C12 C11 H11 116.1 . . ?
N1 C12 C13 117.2(5) . . ?
C11 C12 N1 119.7(4) . . ?
C11 C12 C13 123.1(4) . . ?
O1 C13 C12 115.3(5) . . ?
N2 C13 O1 119.3(4) . . ?
N2 C13 C12 125.4(4) . . ?
O1 C14 H14A 109.8 . . ?
O1 C14 H14B 109.8 . . ?
O1 C14 C15 109.3(4) . . ?
H14A C14 H14B 108.3 . . ?
C15 C14 H14A 109.8 . . ?
C15 C14 H14B 109.8 . . ?
C14 C15 H15A 109.4 . . ?
C14 C15 H15B 109.4 . . ?
C14 C15 C16 111.3(5) . . ?
H15A C15 H15B 108.0 . . ?
C16 C15 H15A 109.4 . . ?
C16 C15 H15B 109.4 . . ?
C15 C16 H16A 108.8 . . ?
C15 C16 H16B 108.8 . . ?
C15 C16 C17 113.6(5) . . ?
H16A C16 H16B 107.7 . . ?
C17 C16 H16A 108.8 . . ?
C17 C16 H16B 108.8 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O2 C18 C19 114.8(4) . . ?
N1 C18 O2 119.9(4) . . ?
N1 C18 C19 125.3(4) . . ?
N2 C19 C18 117.6(5) . . ?
C20 C19 N2 118.3(4) . . ?
C20 C19 C18 124.1(4) . . ?
C19 C20 H20 116.4 . . ?
C19 C20 C21 127.3(4) . . ?
C21 C20 H20 116.4 . . ?
C20 C21 S2 123.2(4) . . ?
C22 C21 S2 110.2(4) . . ?
C22 C21 C20 126.6(4) . . ?
C21 C22 H22 123.1 . . ?
C21 C22 C23 113.8(5) . . ?
C23 C22 H22 123.1 . . ?
C22 C23 H23 123.6 . . ?
C24 C23 C22 112.8(5) . . ?
C24 C23 H23 123.6 . . ?
C23 C24 S2 110.9(4) . . ?
C23 C24 C25 128.8(5) . . ?
C25 C24 S2 120.2(4) . . ?
C26 C25 C24 121.3(5) . . ?
C26 C25 C30 117.4(5) . . ?
C30 C25 C24 121.3(5) . . ?
C25 C26 H26 119.1 . . ?
C25 C26 C27 121.7(6) . . ?
C27 C26 H26 119.1 . . ?
C26 C27 H27 120.1 . . ?
C28 C27 C26 119.7(6) . . ?
C28 C27 H27 120.1 . . ?
C27 C28 H28 120.6 . . ?
C29 C28 C27 118.9(5) . . ?
C29 C28 H28 120.6 . . ?
C28 C29 H29 119.3 . . ?
C28 C29 C30 121.4(6) . . ?
C30 C29 H29 119.3 . . ?
C25 C30 H30 119.6 . . ?
C29 C30 C25 120.8(6) . . ?
C29 C30 H30 119.6 . . ?
O2 C31 H31A 110.3 . . ?
O2 C31 H31B 110.3 . . ?
O2 C31 C32 107.2(4) . . ?
H31A C31 H31B 108.5 . . ?
C32 C31 H31A 110.3 . . ?
C32 C31 H31B 110.3 . . ?
C31 C32 H32A 109.3 . . ?
C31 C32 H32B 109.3 . . ?
C31 C32 C33 111.8(5) . . ?
H32A C32 H32B 107.9 . . ?
C33 C32 H32A 109.3 . . ?
C33 C32 H32B 109.3 . . ?
C32 C33 H33A 109.0 . . ?
C32 C33 H33B 109.0 . . ?
H33A C33 H33B 107.8 . . ?
C34 C33 C32 113.1(5) . . ?
C34 C33 H33A 109.0 . . ?
C34 C33 H33B 109.0 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C48 S52 C51 92.2(2) . . ?
C64 S60 C61 92.0(2) . . ?
C43 O71 C72 116.0(4) . . ?
C46 O76 C77 115.8(4) . . ?
C43 N42 C41 118.7(4) . . ?
C46 N45 C44 118.8(4) . . ?
N42 C41 C46 116.7(5) . . ?
C47 C41 N42 120.6(4) . . ?
C47 C41 C46 122.6(5) . . ?
O71 C43 C44 114.7(4) . . ?
N42 C43 O71 120.7(4) . . ?
N42 C43 C44 124.6(4) . . ?
N45 C44 C43 116.9(4) . . ?
C59 C44 N45 120.2(4) . . ?
C59 C44 C43 122.8(5) . . ?
O76 C46 C41 114.9(4) . . ?
N45 C46 O76 120.7(4) . . ?
N45 C46 C41 124.4(5) . . ?
C41 C47 H47 117.0 . . ?
C41 C47 C51 126.0(5) . . ?
C51 C47 H47 117.0 . . ?
C49 C48 S52 111.3(4) . . ?
C49 C48 C53 128.8(4) . . ?
C53 C48 S52 119.9(4) . . ?
C48 C49 H49 123.9 . . ?
C48 C49 C50 112.1(5) . . ?
C50 C49 H49 123.9 . . ?
C49 C50 H50 122.9 . . ?
C51 C50 C49 114.2(5) . . ?
C51 C50 H50 122.9 . . ?
C47 C51 S52 123.7(4) . . ?
C50 C51 S52 110.1(4) . . ?
C50 C51 C47 126.1(5) . . ?
C54 C53 C48 122.3(5) . . ?
C54 C53 C58 117.9(5) . . ?
C58 C53 C48 119.9(5) . . ?
C53 C54 H54 119.7 . . ?
C53 C54 C55 120.7(5) . . ?
C55 C54 H54 119.7 . . ?
C54 C55 H55 119.6 . . ?
C56 C55 C54 120.8(6) . . ?
C56 C55 H55 119.6 . . ?
C55 C56 H56 120.2 . . ?
C57 C56 C55 119.6(5) . . ?
C57 C56 H56 120.2 . . ?
C56 C57 H57 119.9 . . ?
C56 C57 C58 120.2(6) . . ?
C58 C57 H57 119.9 . . ?
C53 C58 H58 119.6 . . ?
C57 C58 C53 120.8(5) . . ?
C57 C58 H58 119.6 . . ?
C44 C59 H59 116.8 . . ?
C44 C59 C64 126.3(5) . . ?
C64 C59 H59 116.8 . . ?
C62 C61 S60 110.6(4) . . ?
C62 C61 C65 129.8(5) . . ?
C65 C61 S60 119.5(4) . . ?
C61 C62 H62 123.2 . . ?
C61 C62 C63 113.6(5) . . ?
C63 C62 H62 123.2 . . ?
C62 C63 H63 123.2 . . ?
C64 C63 C62 113.6(5) . . ?
C64 C63 H63 123.2 . . ?
C59 C64 S60 123.7(4) . . ?
C63 C64 S60 110.1(4) . . ?
C63 C64 C59 126.1(5) . . ?
C66 C65 C61 119.8(5) . . ?
C70 C65 C61 121.9(5) . . ?
C70 C65 C66 118.2(5) . . ?
C65 C66 H66 119.6 . . ?
C65 C66 C67 120.8(5) . . ?
C67 C66 H66 119.6 . . ?
C66 C67 H67 119.9 . . ?
C68 C67 C66 120.2(5) . . ?
C68 C67 H67 119.9 . . ?
C67 C68 H68 120.4 . . ?
C67 C68 C69 119.2(5) . . ?
C69 C68 H68 120.4 . . ?
C68 C69 H69 119.9 . . ?
C70 C69 C68 120.3(6) . . ?
C70 C69 H69 119.9 . . ?
C65 C70 H70 119.4 . . ?
C69 C70 C65 121.3(5) . . ?
C69 C70 H70 119.4 . . ?
O71 C72 H72A 110.4 . . ?
O71 C72 H72B 110.4 . . ?
O71 C72 C73 106.8(4) . . ?
H72A C72 H72B 108.6 . . ?
C73 C72 H72A 110.4 . . ?
C73 C72 H72B 110.4 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
C72 C73 C74 110.8(4) . . ?
H73A C73 H73B 108.1 . . ?
C74 C73 H73A 109.5 . . ?
C74 C73 H73B 109.5 . . ?
C73 C74 H74A 109.2 . . ?
C73 C74 H74B 109.2 . . ?
H74A C74 H74B 107.9 . . ?
C75 C74 C73 112.0(5) . . ?
C75 C74 H74A 109.2 . . ?
C75 C74 H74B 109.2 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
O76 C77 H77A 110.1 . . ?
O76 C77 H77B 110.1 . . ?
O76 C77 C78 108.0(4) . . ?
H77A C77 H77B 108.4 . . ?
C78 C77 H77A 110.1 . . ?
C78 C77 H77B 110.1 . . ?
C77 C78 H78A 109.3 . . ?
C77 C78 H78B 109.3 . . ?
C77 C78 C79 111.5(4) . . ?
H78A C78 H78B 108.0 . . ?
C79 C78 H78A 109.3 . . ?
C79 C78 H78B 109.3 . . ?
C78 C79 H79A 109.1 . . ?
C78 C79 H79B 109.1 . . ?
H79A C79 H79B 107.8 . . ?
C80 C79 C78 112.5(5) . . ?
C80 C79 H79A 109.1 . . ?
C80 C79 H79B 109.1 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 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
S1 C7 C8 C9 2.1(6) . . . . ?
S1 C10 C11 C12 -7.5(8) . . . . ?
S2 C21 C22 C23 1.6(6) . . . . ?
S2 C24 C25 C26 3.5(7) . . . . ?
S2 C24 C25 C30 -178.5(4) . . . . ?
O1 C14 C15 C16 175.5(4) . . . . ?
O2 C18 C19 N2 -178.5(4) . . . . ?
O2 C18 C19 C20 2.5(7) . . . . ?
O2 C31 C32 C33 177.5(5) . . . . ?
N1 C12 C13 O1 179.4(4) . . . . ?
N1 C12 C13 N2 1.2(7) . . . . ?
N1 C18 C19 N2 1.5(7) . . . . ?
N1 C18 C19 C20 -177.5(5) . . . . ?
N2 C19 C20 C21 3.0(8) . . . . ?
C1 C2 C3 C4 -1.4(9) . . . . ?
C1 C7 C8 C9 -176.8(5) . . . . ?
C2 C1 C6 C5 -2.7(8) . . . . ?
C2 C1 C7 S1 -5.9(7) . . . . ?
C2 C1 C7 C8 173.0(5) . . . . ?
C2 C3 C4 C5 0.5(9) . . . . ?
C3 C4 C5 C6 -0.8(9) . . . . ?
C4 C5 C6 C1 1.9(9) . . . . ?
C6 C1 C2 C3 2.4(8) . . . . ?
C6 C1 C7 S1 175.7(4) . . . . ?
C6 C1 C7 C8 -5.4(8) . . . . ?
C7 S1 C10 C9 0.4(4) . . . . ?
C7 S1 C10 C11 -176.9(4) . . . . ?
C7 C1 C2 C3 -176.1(5) . . . . ?
C7 C1 C6 C5 175.9(5) . . . . ?
C7 C8 C9 C10 -1.9(7) . . . . ?
C8 C9 C10 S1 0.7(6) . . . . ?
C8 C9 C10 C11 178.0(5) . . . . ?
C9 C10 C11 C12 175.5(5) . . . . ?
C10 S1 C7 C1 177.6(4) . . . . ?
C10 S1 C7 C8 -1.5(4) . . . . ?
C10 C11 C12 N1 -4.2(8) . . . . ?
C10 C11 C12 C13 177.0(5) . . . . ?
C11 C12 C13 O1 -1.7(7) . . . . ?
C11 C12 C13 N2 -180.0(5) . . . . ?
C12 N1 C18 O2 -179.9(4) . . . . ?
C12 N1 C18 C19 0.0(7) . . . . ?
C13 O1 C14 C15 -177.8(4) . . . . ?
C13 N2 C19 C18 -1.6(6) . . . . ?
C13 N2 C19 C20 177.5(5) . . . . ?
C14 O1 C13 N2 -4.3(6) . . . . ?
C14 O1 C13 C12 177.3(4) . . . . ?
C14 C15 C16 C17 -178.8(5) . . . . ?
C18 O2 C31 C32 173.2(4) . . . . ?
C18 N1 C12 C11 179.8(5) . . . . ?
C18 N1 C12 C13 -1.3(6) . . . . ?
C18 C19 C20 C21 -178.0(5) . . . . ?
C19 N2 C13 O1 -177.8(4) . . . . ?
C19 N2 C13 C12 0.4(7) . . . . ?
C19 C20 C21 S2 5.0(8) . . . . ?
C19 C20 C21 C22 -176.8(5) . . . . ?
C20 C21 C22 C23 -176.8(5) . . . . ?
C21 S2 C24 C23 0.7(4) . . . . ?
C21 S2 C24 C25 -176.7(4) . . . . ?
C21 C22 C23 C24 -1.1(6) . . . . ?
C22 C23 C24 S2 0.1(5) . . . . ?
C22 C23 C24 C25 177.2(5) . . . . ?
C23 C24 C25 C26 -173.4(5) . . . . ?
C23 C24 C25 C30 4.6(8) . . . . ?
C24 S2 C21 C20 177.2(5) . . . . ?
C24 S2 C21 C22 -1.3(4) . . . . ?
C24 C25 C26 C27 176.8(5) . . . . ?
C24 C25 C30 C29 -177.1(5) . . . . ?
C25 C26 C27 C28 1.1(9) . . . . ?
C26 C25 C30 C29 0.9(8) . . . . ?
C26 C27 C28 C29 -0.5(9) . . . . ?
C27 C28 C29 C30 0.1(9) . . . . ?
C28 C29 C30 C25 -0.3(9) . . . . ?
C30 C25 C26 C27 -1.3(8) . . . . ?
C31 O2 C18 N1 4.4(6) . . . . ?
C31 O2 C18 C19 -175.6(4) . . . . ?
C31 C32 C33 C34 179.9(6) . . . . ?
S52 C48 C49 C50 0.6(6) . . . . ?
S52 C48 C53 C54 -4.3(7) . . . . ?
S52 C48 C53 C58 176.9(4) . . . . ?
S60 C61 C62 C63 -1.2(6) . . . . ?
S60 C61 C65 C66 -178.5(4) . . . . ?
S60 C61 C65 C70 3.1(7) . . . . ?
O71 C43 C44 N45 -179.5(4) . . . . ?
O71 C43 C44 C59 1.2(7) . . . . ?
O71 C72 C73 C74 176.5(5) . . . . ?
O76 C77 C78 C79 176.4(4) . . . . ?
N42 C41 C46 O76 178.4(4) . . . . ?
N42 C41 C46 N45 0.7(8) . . . . ?
N42 C41 C47 C51 -3.4(8) . . . . ?
N42 C43 C44 N45 0.8(8) . . . . ?
N42 C43 C44 C59 -178.4(5) . . . . ?
N45 C44 C59 C64 2.3(8) . . . . ?
C41 N42 C43 O71 179.6(4) . . . . ?
C41 N42 C43 C44 -0.8(8) . . . . ?
C41 C47 C51 S52 -9.0(8) . . . . ?
C41 C47 C51 C50 173.3(5) . . . . ?
C43 O71 C72 C73 177.1(4) . . . . ?
C43 N42 C41 C46 0.1(7) . . . . ?
C43 N42 C41 C47 -179.5(5) . . . . ?
C43 C44 C59 C64 -178.5(5) . . . . ?
C44 N45 C46 O76 -178.2(4) . . . . ?
C44 N45 C46 C41 -0.7(8) . . . . ?
C44 C59 C64 S60 5.5(8) . . . . ?
C44 C59 C64 C63 -176.7(5) . . . . ?
C46 O76 C77 C78 -175.6(4) . . . . ?
C46 N45 C44 C43 0.0(7) . . . . ?
C46 N45 C44 C59 179.3(5) . . . . ?
C46 C41 C47 C51 177.0(5) . . . . ?
C47 C41 C46 O76 -2.0(8) . . . . ?
C47 C41 C46 N45 -179.7(5) . . . . ?
C48 S52 C51 C47 -177.0(5) . . . . ?
C48 S52 C51 C50 1.0(4) . . . . ?
C48 C49 C50 C51 0.1(7) . . . . ?
C48 C53 C54 C55 -178.7(5) . . . . ?
C48 C53 C58 C57 179.8(5) . . . . ?
C49 C48 C53 C54 174.6(5) . . . . ?
C49 C48 C53 C58 -4.3(8) . . . . ?
C49 C50 C51 S52 -0.8(6) . . . . ?
C49 C50 C51 C47 177.2(5) . . . . ?
C51 S52 C48 C49 -0.9(4) . . . . ?
C51 S52 C48 C53 178.1(4) . . . . ?
C53 C48 C49 C50 -178.3(5) . . . . ?
C53 C54 C55 C56 -0.9(10) . . . . ?
C54 C53 C58 C57 0.8(9) . . . . ?
C54 C55 C56 C57 0.6(10) . . . . ?
C55 C56 C57 C58 0.4(10) . . . . ?
C56 C57 C58 C53 -1.2(10) . . . . ?
C58 C53 C54 C55 0.2(9) . . . . ?
C61 S60 C64 C59 177.5(5) . . . . ?
C61 S60 C64 C63 -0.6(4) . . . . ?
C61 C62 C63 C64 0.8(7) . . . . ?
C61 C65 C66 C67 -177.9(5) . . . . ?
C61 C65 C70 C69 177.8(6) . . . . ?
C62 C61 C65 C66 3.9(9) . . . . ?
C62 C61 C65 C70 -174.5(6) . . . . ?
C62 C63 C64 S60 0.1(6) . . . . ?
C62 C63 C64 C59 -178.0(5) . . . . ?
C64 S60 C61 C62 1.0(4) . . . . ?
C64 S60 C61 C65 -177.0(4) . . . . ?
C65 C61 C62 C63 176.6(5) . . . . ?
C65 C66 C67 C68 -0.6(9) . . . . ?
C66 C65 C70 C69 -0.6(9) . . . . ?
C66 C67 C68 C69 0.7(9) . . . . ?
C67 C68 C69 C70 -0.8(10) . . . . ?
C68 C69 C70 C65 0.8(10) . . . . ?
C70 C65 C66 C67 0.5(8) . . . . ?
C72 O71 C43 N42 2.4(7) . . . . ?
C72 O71 C43 C44 -177.3(4) . . . . ?
C72 C73 C74 C75 -176.9(5) . . . . ?
C77 O76 C46 N45 -4.2(7) . . . . ?
C77 O76 C46 C41 178.1(4) . . . . ?
C77 C78 C79 C80 -177.3(5) . . . . ?

_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 3.911
_oxdiff_exptl_absorpt_empirical_full_min 0.514
