# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2022

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

data_zz_sq
_database_code_depnum_ccdc_archive 'CCDC 2150513'
loop_
_audit_author_name
_audit_author_address
Lvlong
;Zhejiang University of Technology
China
;
_audit_update_record             
;
2022-02-07 deposited with the CCDC.	2022-03-28 downloaded from the CCDC.
;
_audit_creation_date             2022-01-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H29 N5 O2 S'
_chemical_formula_sum            'C37 H29 N5 O2 S'
_chemical_formula_weight         607.71
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.881(3)
_cell_length_b                   7.8734(9)
_cell_length_c                   35.026(4)
_cell_angle_alpha                90
_cell_angle_beta                 103.060(7)
_cell_angle_gamma                90
_cell_volume                     6146.6(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9142
_cell_measurement_temperature    170
_cell_measurement_theta_max      26.328
_cell_measurement_theta_min      2.388
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.978
_exptl_absorpt_coefficient_mu    0.148
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1198 before and 0.0554 after correction. The Ratio of minimum to maximum transmission is 0.9313. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2544
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            33204
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.406
_diffrn_reflns_theta_min         2.388
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4490
_reflns_number_total             6271
_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 V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.693
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         6271
_refine_ls_number_restraints     466
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0500
_refine_ls_restrained_S_all      1.026
_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)+(0.0640P)²+5.9854P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1227
_refine_ls_wR_factor_ref         0.1429
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Uanis(C36) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C39) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
4. Others
 Fixed Sof: H35(0.5) H35A(0.5) C36(0.5) H36A(0.5) H36B(0.5) H36C(0.5) C37(0.5)
 H37A(0.5) H37B(0.5) H37C(0.5) C39(0.5) H39A(0.5) H39B(0.5) H39C(0.5) C38(0.5)
 H38A(0.5) H38B(0.5) H38C(0.5)
5.a Ternary CH refined with riding coordinates:
 C35(H35), C35(H35A)
5.b Aromatic/amide H refined with riding coordinates:
 N5(H5), C14(H14), C18(H18), C24(H24), C33(H33), C15(H15), C32(H32), C23(H23),
 C25(H25), C17(H17), C29(H29), C2(H2), C30(H30), C3(H3), C6(H6), C12(H12),
 C4(H4), C5(H5A), C8(H8), C11(H11), C9(H9), C10(H10)
5.c Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C39(H39A,H39B,H39C), C38(H38A,H38B,
 H38C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.69711(3) 0.59873(7) 0.52194(2) 0.03519(16) Uani 1 1 d . U . . .
N1 N 0.66614(8) 0.4146(2) 0.52190(5) 0.0333(4) Uani 1 1 d . U . . .
O2 O 0.42033(8) -0.4411(3) 0.65009(5) 0.0562(5) Uani 1 1 d . U . . .
N2 N 0.71994(8) 0.5898(2) 0.48174(5) 0.0321(4) Uani 1 1 d . U . . .
N5 N 0.45602(8) -0.3658(2) 0.59951(5) 0.0358(4) Uani 1 1 d . U . . .
H5 H 0.438078 -0.460694 0.590122 0.043 Uiso 1 1 calc R . . . .
O1 O 0.46715(9) -0.1872(3) 0.65200(5) 0.0600(5) Uani 1 1 d . U . . .
N3 N 0.82713(9) 0.7593(2) 0.32873(5) 0.0391(5) Uani 1 1 d . U . . .
N4 N 0.58163(10) -0.2624(3) 0.43585(6) 0.0460(5) Uani 1 1 d . U . . .
C21 C 0.67317(9) 0.3342(3) 0.48933(6) 0.0298(5) Uani 1 1 d . U . . .
C20 C 0.71486(9) 0.3730(3) 0.42998(6) 0.0307(5) Uani 1 1 d . U . . .
C28 C 0.55388(9) -0.1404(3) 0.52408(6) 0.0304(5) Uani 1 1 d . U . . .
C31 C 0.48758(9) -0.2809(3) 0.57542(6) 0.0315(5) Uani 1 1 d . U . . .
C19 C 0.70350(9) 0.4366(3) 0.46590(6) 0.0292(5) Uani 1 1 d . U . . .
C14 C 0.73227(10) 0.6482(3) 0.39823(6) 0.0342(5) Uani 1 1 d . U . . .
H14 H 0.705204 0.702812 0.411215 0.041 Uiso 1 1 calc R . . . .
C26 C 0.58852(9) -0.0709(3) 0.49680(6) 0.0310(5) Uani 1 1 d . U . . .
C22 C 0.65334(9) 0.1645(3) 0.47805(6) 0.0309(5) Uani 1 1 d . U . . .
C18 C 0.81120(10) 0.4925(3) 0.36028(7) 0.0365(5) Uani 1 1 d . U . . .
H18 H 0.838147 0.438031 0.347183 0.044 Uiso 1 1 calc R . . . .
C24 C 0.69610(10) 0.2090(3) 0.42056(7) 0.0347(5) Uani 1 1 d . U . . .
H24 H 0.703608 0.160980 0.397254 0.042 Uiso 1 1 calc R . . . .
C1 C 0.86002(10) 0.9086(3) 0.34143(7) 0.0352(5) Uani 1 1 d . U . . .
C33 C 0.51358(10) -0.2740(3) 0.51258(7) 0.0337(5) Uani 1 1 d . U . . .
H33 H 0.508296 -0.318784 0.486841 0.040 Uiso 1 1 calc R . . . .
C13 C 0.79903(10) 0.6650(3) 0.35418(6) 0.0340(5) Uani 1 1 d . U . . .
C27 C 0.58517(10) -0.1721(3) 0.46216(7) 0.0340(5) Uani 1 1 d . U . . .
C16 C 0.74462(9) 0.4758(3) 0.40476(6) 0.0309(5) Uani 1 1 d . U . . .
C15 C 0.75876(10) 0.7411(3) 0.37318(6) 0.0364(5) Uani 1 1 d . U . . .
H15 H 0.749314 0.858092 0.368931 0.044 Uiso 1 1 calc R . . . .
C32 C 0.48135(10) -0.3425(3) 0.53757(7) 0.0337(5) Uani 1 1 d . U . . .
H32 H 0.454367 -0.433376 0.528781 0.040 Uiso 1 1 calc R . . . .
C23 C 0.66625(10) 0.1081(3) 0.44369(7) 0.0359(5) Uani 1 1 d . U . . .
H23 H 0.654569 -0.003829 0.435073 0.043 Uiso 1 1 calc R . . . .
C25 C 0.62024(10) 0.0760(3) 0.50259(7) 0.0328(5) Uani 1 1 d . U . . .
H25 H 0.620812 0.130030 0.526928 0.039 Uiso 1 1 calc R . . . .
C17 C 0.78450(9) 0.4002(3) 0.38514(7) 0.0347(5) Uani 1 1 d . U . . .
H17 H 0.793458 0.282747 0.388980 0.042 Uiso 1 1 calc R . . . .
C7 C 0.83610(11) 0.6719(3) 0.29451(7) 0.0398(5) Uani 1 1 d . U . . .
C29 C 0.55855(11) -0.0766(3) 0.56193(6) 0.0372(5) Uani 1 1 d . U . . .
H29 H 0.584886 0.015887 0.570559 0.045 Uiso 1 1 calc R . . . .
C2 C 0.87681(10) 0.9533(3) 0.38081(7) 0.0375(5) Uani 1 1 d . U . . .
H2 H 0.864723 0.884967 0.400013 0.045 Uiso 1 1 calc R . . . .
C30 C 0.52606(11) -0.1438(3) 0.58720(7) 0.0377(5) Uani 1 1 d . U . . .
H30 H 0.529941 -0.096464 0.612603 0.045 Uiso 1 1 calc R . . . .
C3 C 0.91112(11) 1.0974(3) 0.39209(8) 0.0446(6) Uani 1 1 d . U . . .
H3 H 0.921541 1.127934 0.419013 0.054 Uiso 1 1 calc R . . . .
C34 C 0.44982(11) -0.3189(3) 0.63562(7) 0.0417(6) Uani 1 1 d . U . . .
C6 C 0.87721(12) 1.0144(3) 0.31407(8) 0.0455(6) Uani 1 1 d . U . . .
H6 H 0.864498 0.989439 0.286926 0.055 Uiso 1 1 calc R . . . .
C12 C 0.89294(12) 0.6343(3) 0.28962(8) 0.0452(6) Uani 1 1 d . U . . .
H12 H 0.927367 0.668352 0.308747 0.054 Uiso 1 1 calc R . . . .
C4 C 0.93033(12) 1.1966(3) 0.36530(9) 0.0520(7) Uani 1 1 d . U . . .
H4 H 0.955422 1.291963 0.373578 0.062 Uiso 1 1 calc R . . . .
C5 C 0.91267(13) 1.1559(3) 0.32601(9) 0.0541(7) Uani 1 1 d . U . . .
H5A H 0.924914 1.225348 0.307052 0.065 Uiso 1 1 calc R . . . .
C8 C 0.78614(13) 0.6212(4) 0.26646(8) 0.0550(7) Uani 1 1 d . U . . .
H8 H 0.747055 0.647091 0.269799 0.066 Uiso 1 1 calc R . . . .
C11 C 0.89913(15) 0.5463(4) 0.25643(9) 0.0612(8) Uani 1 1 d . U . . .
H11 H 0.938086 0.520422 0.252836 0.073 Uiso 1 1 calc R . . . .
C9 C 0.79306(16) 0.5338(5) 0.23390(9) 0.0729(10) Uani 1 1 d . U . . .
H9 H 0.758666 0.499088 0.214835 0.087 Uiso 1 1 calc R . . . .
C10 C 0.84940(17) 0.4959(4) 0.22863(10) 0.0728(10) Uani 1 1 d . U . . .
H10 H 0.853991 0.435487 0.206009 0.087 Uiso 1 1 calc R . . . .
C35 C 0.41195(14) -0.4177(5) 0.68992(8) 0.0748(10) Uani 1 1 d . U . . .
H35 H 0.408792 -0.291484 0.691943 0.090 Uiso 0.5 1 calc R . P A 1
H35A H 0.440038 -0.333456 0.705770 0.090 Uiso 0.5 1 calc R . P B 2
C36 C 0.3524(4) -0.4755(11) 0.6931(3) 0.059(2) Uani 0.5 1 d . U P C 1
H36A H 0.321613 -0.417568 0.673404 0.088 Uiso 0.5 1 calc GR . P C 1
H36B H 0.346465 -0.449215 0.719344 0.088 Uiso 0.5 1 calc GR . P C 1
H36C H 0.349133 -0.598450 0.688765 0.088 Uiso 0.5 1 calc GR . P C 1
C37 C 0.4616(3) -0.4554(11) 0.71948(18) 0.077(2) Uani 0.5 1 d . U P C 1
H37A H 0.470791 -0.576691 0.718694 0.116 Uiso 0.5 1 calc GR . P C 1
H37B H 0.452988 -0.427409 0.744930 0.116 Uiso 0.5 1 calc GR . P C 1
H37C H 0.495995 -0.388697 0.715742 0.116 Uiso 0.5 1 calc GR . P C 1
C39 C 0.4267(4) -0.6278(10) 0.7048(2) 0.090(2) Uani 0.5 1 d . U P C 2
H39A H 0.399982 -0.703624 0.686556 0.135 Uiso 0.5 1 calc GR . P C 2
H39B H 0.419888 -0.642667 0.731200 0.135 Uiso 0.5 1 calc GR . P C 2
H39C H 0.468516 -0.655267 0.704883 0.135 Uiso 0.5 1 calc GR . P C 2
C38 C 0.3532(5) -0.3879(13) 0.6890(3) 0.070(2) Uani 0.5 1 d . U P C 2
H38A H 0.341462 -0.277716 0.676637 0.105 Uiso 0.5 1 calc GR . P C 2
H38B H 0.347128 -0.386803 0.715857 0.105 Uiso 0.5 1 calc GR . P C 2
H38C H 0.328564 -0.477640 0.673987 0.105 Uiso 0.5 1 calc GR . P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 N1 1.6137(19) . ?
S1 N2 1.6102(19) . ?
N1 C21 1.346(3) . ?
O2 C34 1.339(3) . ?
O2 C35 1.462(3) . ?
N2 C19 1.345(3) . ?
N5 C31 1.398(3) . ?
N5 C34 1.356(3) . ?
O1 C34 1.208(3) . ?
N3 C1 1.413(3) . ?
N3 C13 1.420(3) . ?
N3 C7 1.436(3) . ?
N4 C27 1.152(3) . ?
C21 C19 1.436(3) . ?
C21 C22 1.437(3) . ?
C20 C19 1.431(3) . ?
C20 C24 1.377(3) . ?
C20 C16 1.474(3) . ?
C28 C26 1.477(3) . ?
C28 C33 1.397(3) . ?
C28 C29 1.399(3) . ?
C31 C32 1.388(3) . ?
C31 C30 1.396(3) . ?
C14 C16 1.395(3) . ?
C14 C15 1.383(3) . ?
C26 C27 1.439(3) . ?
C26 C25 1.356(3) . ?
C22 C23 1.376(3) . ?
C22 C25 1.447(3) . ?
C18 C13 1.393(3) . ?
C18 C17 1.379(3) . ?
C24 C23 1.416(3) . ?
C1 C2 1.391(3) . ?
C1 C6 1.392(3) . ?
C33 C32 1.376(3) . ?
C13 C15 1.389(3) . ?
C16 C17 1.394(3) . ?
C7 C12 1.382(3) . ?
C7 C8 1.387(4) . ?
C29 C30 1.383(3) . ?
C2 C3 1.385(3) . ?
C3 C4 1.367(4) . ?
C6 C5 1.386(4) . ?
C12 C11 1.388(4) . ?
C4 C5 1.381(4) . ?
C8 C9 1.371(4) . ?
C11 C10 1.378(5) . ?
C9 C10 1.376(5) . ?
C35 C36 1.466(9) . ?
C35 C37 1.385(7) . ?
C35 C39 1.744(8) . ?
C35 C38 1.358(11) . ?

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
N2 S1 N1 100.90(9) . . ?
C21 N1 S1 106.66(14) . . ?
C34 O2 C35 117.2(2) . . ?
C19 N2 S1 106.52(14) . . ?
C34 N5 C31 127.6(2) . . ?
C1 N3 C13 121.45(18) . . ?
C1 N3 C7 119.65(18) . . ?
C13 N3 C7 116.36(18) . . ?
N1 C21 C19 112.71(19) . . ?
N1 C21 C22 125.42(19) . . ?
C19 C21 C22 121.87(19) . . ?
C19 C20 C16 122.35(19) . . ?
C24 C20 C19 115.46(19) . . ?
C24 C20 C16 122.2(2) . . ?
C33 C28 C26 120.54(19) . . ?
C33 C28 C29 116.6(2) . . ?
C29 C28 C26 122.87(19) . . ?
C32 C31 N5 117.00(19) . . ?
C32 C31 C30 118.3(2) . . ?
C30 C31 N5 124.7(2) . . ?
N2 C19 C21 113.19(19) . . ?
N2 C19 C20 125.93(19) . . ?
C20 C19 C21 120.87(19) . . ?
C15 C14 C16 121.1(2) . . ?
C27 C26 C28 113.96(18) . . ?
C25 C26 C28 124.5(2) . . ?
C25 C26 C27 121.54(19) . . ?
C21 C22 C25 117.35(19) . . ?
C23 C22 C21 115.06(19) . . ?
C23 C22 C25 127.5(2) . . ?
C17 C18 C13 120.6(2) . . ?
C20 C24 C23 123.6(2) . . ?
C2 C1 N3 122.1(2) . . ?
C2 C1 C6 118.2(2) . . ?
C6 C1 N3 119.7(2) . . ?
C32 C33 C28 121.7(2) . . ?
C18 C13 N3 120.2(2) . . ?
C15 C13 N3 121.2(2) . . ?
C15 C13 C18 118.6(2) . . ?
N4 C27 C26 175.4(2) . . ?
C14 C16 C20 121.95(19) . . ?
C17 C16 C20 120.2(2) . . ?
C17 C16 C14 117.8(2) . . ?
C14 C15 C13 120.6(2) . . ?
C33 C32 C31 121.1(2) . . ?
C22 C23 C24 123.1(2) . . ?
C26 C25 C22 131.0(2) . . ?
C18 C17 C16 121.3(2) . . ?
C12 C7 N3 121.5(2) . . ?
C12 C7 C8 119.9(2) . . ?
C8 C7 N3 118.6(2) . . ?
C30 C29 C28 122.2(2) . . ?
C3 C2 C1 120.1(2) . . ?
C29 C30 C31 120.1(2) . . ?
C4 C3 C2 121.4(2) . . ?
O2 C34 N5 109.0(2) . . ?
O1 C34 O2 125.2(2) . . ?
O1 C34 N5 125.8(2) . . ?
C5 C6 C1 120.7(2) . . ?
C7 C12 C11 119.2(3) . . ?
C3 C4 C5 119.0(2) . . ?
C4 C5 C6 120.4(2) . . ?
C9 C8 C7 120.1(3) . . ?
C10 C11 C12 120.7(3) . . ?
C8 C9 C10 120.5(3) . . ?
C9 C10 C11 119.5(3) . . ?
O2 C35 C36 111.0(4) . . ?
O2 C35 C39 96.1(4) . . ?
C37 C35 O2 115.1(4) . . ?
C37 C35 C36 119.7(5) . . ?
C38 C35 O2 110.0(5) . . ?
C38 C35 C39 107.1(5) . . ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
2 0 0 1.827
0 0 2 1.194
4 0 2 4.096
5 1 2 5.616
5 1 3 5.880
4 0 4 4.801
5 1 4 6.191
4 0 6 5.674

_platon_squeeze_details          
;
TITL zz_a.res in C2/c
CELL   22.8810    7.8734   35.0260     90.00    103.06     90.00
SPGR C2/c
# Solvent Accessible Volume =        94
# Electrons Found in S.A.V. =        28
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
C101 0.890 0.417 0.137 !       3.00 eA-3
Q102 0.898 0.362 0.150 !       2.93 eA-3
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.375 0.075 0.635 11 3 ' '
2 0.625 0.075 0.865 11 3 ' '
3 0.875 0.425 0.135 11 4 ' '
4 0.125 0.425 0.365 11 4 ' '
5 0.875 0.575 0.635 11 3 ' '
6 0.125 0.575 0.865 11 3 ' '
7 0.375 0.925 0.135 11 4 ' '
8 0.625 0.925 0.365 11 4 ' '

_platon_squeeze_void_probe_radius 1.20

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_0m
_database_code_depnum_ccdc_archive 'CCDC 2150504'
loop_
_audit_author_name
_audit_author_address
'Lv Long'
;Zhejiang University of Technology
China
;
_audit_update_record             
;
2022-02-08 deposited with the CCDC.	2022-03-28 downloaded from the CCDC.
;
_audit_creation_date             2021-11-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            TDCH
_chemical_name_systematic        
'(8S,9R,10R,13R,14R)-10,13-dimethyl-17-((R)-6-methylheptan-2-yl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl (4-((Z)-1-cyano-2-(7-(4-(diphenylamino)phenyl)benzo[c][1,2,5]thiadiazol-4-yl)vinyl)phenyl)carbamate'
_chemical_formula_moiety         'C61 H67 N5 O2 S, C4 H8 O'
_chemical_formula_sum            'C65 H75 N5 O3 S'
_chemical_formula_weight         1006.36
_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      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   10.1099(2)
_cell_length_b                   12.6710(3)
_cell_length_c                   22.5816(5)
_cell_angle_alpha                77.0490(10)
_cell_angle_beta                 79.9500(10)
_cell_angle_gamma                89.7300(10)
_cell_volume                     2774.13(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9282
_cell_measurement_temperature    150
_cell_measurement_theta_max      74.513
_cell_measurement_theta_min      3.582
_shelx_estimated_absorpt_T_max   0.956
_shelx_estimated_absorpt_T_min   0.899
_exptl_absorpt_coefficient_mu    0.911
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.6660
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1376 before and 0.0616 after correction. The Ratio of minimum to maximum transmission is 0.8835. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            100088
_diffrn_reflns_point_group_measured_fraction_full 0.951
_diffrn_reflns_point_group_measured_fraction_max 0.930
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.666
_diffrn_reflns_theta_min         2.040
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.878
_reflns_Friedel_fraction_full    0.903
_reflns_Friedel_fraction_max     0.870
_reflns_number_gt                19834
_reflns_number_total             21184
_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       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.002
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.041
_refine_ls_abs_structure_details 
;
 Flack x determined using 8501 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.029(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1352
_refine_ls_number_reflns         21184
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0458
_refine_ls_restrained_S_all      1.029
_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)+(0.0654P)²+0.9681P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1186
_refine_ls_wR_factor_ref         0.1228
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C64) \\sim Ueq, Uanis(C0AA) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
3. Others
 Fixed Sof: H65C(0.5) H65D(0.5) H65A(0.5) H65B(0.5) H63C(0.5) H63D(0.5)
 H63A(0.5) H63B(0.5) C64(0.5) H64A(0.5) H64B(0.5) C0AA(0.5) H0AA(0.5) H0AB(0.5)
4.a Ternary CH refined with riding coordinates:
 C118(H118), C123(H123), C113(H113), C35(H35), C45(H45), C114(H114),
 C104(H104), C44(H44), C46(H46), C121(H121), C49(H49), C54(H54), C128(H128),
 C58(H58)
4.b Secondary CH2 refined with riding coordinates:
 C120(H12A,H12B), C119(H11A,H11B), C105(H10A,H10B), C40(H40A,H40B), C109(H10C,
 H10D), C116(H11C,H11D), C115(H11E,H11F), C112(H11G,H11H), C124(H12C,H12D),
 C43(H43A,H43B), C47(H47A,H47B), C39(H39A,H39B), C106(H10E,H10F), C52(H52A,
 H52B), C51(H51A,H51B), C36(H36A,H36B), C48(H48A,H48B), C56(H56A,H56B),
 C127(H12K,H12L), C126(H12M,H12N), C65(H65C,H65D), C65(H65A,H65B), C69(H69A,
 H69B), C67(H67A,H67B), C55(H55A,H55B), C66(H66A,H66B), C68(H68A,H68B),
 C62(H62A,H62B), C57(H57A,H57B), C63(H63C,H63D), C63(H63A,H63B), C64(H64A,H64B),
  C0AA(H0AA,H0AB)
4.c Aromatic/amide H refined with riding coordinates:
 N9(H9A), C111(H111), N2(H2), C81(H81), C15(H15), C33(H33), C12(H12), C92(H92),
  C99(H99), C8(H8), C71(H71), C93(H93), C14(H14), C83(H83), C72(H72), C23(H23),
 C32(H32), C84(H84), C94(H94), C24(H24), C4(H4), C17(H17), C98(H98), C6(H6),
 C25(H25), C42(H42), C5(H5), C3(H3), C86(H86), C75(H75), C87(H87), C80(H80),
 C10(H10), C29(H29), C18(H18), C74(H74), C11(H11), C101(H101), C77(H77),
 C73(H73), C30(H30), C2(H2A), C9(H9), C78(H78), C102(H102), C79(H79)
4.d Idealised Me refined as rotating group:
 C110(H11I,H11J,H11K), C122(H12E,H12F,H12G), C125(H12H,H12I,H12J), C61(H61A,
 H61B,H61C), C53(H53A,H53B,H53C), C41(H41A,H41B,H41C), C60(H60A,H60B,H60C),
 C59(H59A,H59B,H59C), C129(H12O,H12P,H12Q), C130(H13A,H13B,H13C)
;
_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 1.07523(9) 0.12818(7) 0.49343(5) 0.0466(2) Uani 1 1 d . . . . .
S2 S -0.08921(9) 0.83817(7) 0.48868(5) 0.0477(2) Uani 1 1 d . . . . .
O5 O -0.2452(3) 0.19117(19) 0.19355(12) 0.0379(5) Uani 1 1 d . . . . .
O1 O 1.0388(3) 0.8217(2) 0.75139(13) 0.0428(6) Uani 1 1 d . . . . .
O2 O 1.2300(3) 0.7704(2) 0.78810(12) 0.0390(6) Uani 1 1 d . . . . .
O4 O -0.0412(3) 0.1538(2) 0.22096(12) 0.0421(6) Uani 1 1 d . . . . .
O3 O 1.3866(3) 0.5558(2) 0.73528(14) 0.0489(7) Uani 1 1 d . . . . .
O6 O -0.4109(3) 0.4020(2) 0.24351(13) 0.0459(6) Uani 1 1 d . . . . .
N009 N 0.4979(3) -0.0905(2) 0.34195(13) 0.0305(6) Uani 1 1 d . . . . .
N9 N -0.1717(3) 0.2857(2) 0.25326(14) 0.0375(6) Uani 1 1 d . . . . .
H9A H -0.250360 0.314918 0.251279 0.045 Uiso 1 1 calc R . . . .
C76 C 0.4426(3) 1.1670(3) 0.62866(15) 0.0312(7) Uani 1 1 d . . . . .
N1 N 0.6335(4) 0.5921(3) 0.56074(17) 0.0483(8) Uani 1 1 d . . . . .
N8 N 0.4906(3) 1.0600(2) 0.63593(14) 0.0331(6) Uani 1 1 d . . . . .
C7 C 0.3708(3) -0.0685(3) 0.32409(15) 0.0297(6) Uani 1 1 d . . . . .
C111 C -0.2858(4) 0.0853(3) 0.00804(15) 0.0330(7) Uani 1 1 d . . . . .
H111 H -0.276590 0.160978 -0.009355 0.040 Uiso 1 1 calc R . . . .
N2 N 1.1509(3) 0.6729(2) 0.73099(14) 0.0368(6) Uani 1 1 d . . . . .
H2 H 1.220788 0.634495 0.739303 0.044 Uiso 1 1 calc R . . . .
N3 N 1.0397(3) 0.2408(2) 0.51436(15) 0.0373(6) Uani 1 1 d . . . . .
N6 N -0.0526(3) 0.7288(2) 0.46511(14) 0.0363(6) Uani 1 1 d . . . . .
C118 C -0.2584(3) -0.1826(2) -0.04481(13) 0.0284(6) Uani 1 1 d . . . . .
H118 H -0.158639 -0.173118 -0.049725 0.034 Uiso 1 1 calc R . . . .
N7 N 0.0420(3) 0.8574(2) 0.51708(16) 0.0417(7) Uani 1 1 d . . . . .
C81 C 0.3740(4) 1.2112(3) 0.58131(16) 0.0353(7) Uani 1 1 d . . . . .
H81 H 0.353270 1.168220 0.554424 0.042 Uiso 1 1 calc R . . . .
C19 C 0.7371(3) 0.2096(2) 0.45025(14) 0.0287(6) Uani 1 1 d . . . . .
N4 N 0.9453(3) 0.1089(2) 0.46462(15) 0.0400(7) Uani 1 1 d . . . . .
C95 C 0.1322(3) 0.4711(2) 0.39774(14) 0.0288(6) Uani 1 1 d . . . . .
C108 C -0.3057(3) 0.0537(2) 0.06908(14) 0.0316(6) Uani 1 1 d . . . . .
C20 C 0.8645(3) 0.1924(2) 0.46968(15) 0.0307(7) Uani 1 1 d . . . . .
C28 C 0.9326(3) 0.5486(3) 0.61697(14) 0.0292(6) Uani 1 1 d . . . . .
C100 C -0.0897(4) 0.3277(3) 0.28728(15) 0.0333(7) Uani 1 1 d . . . . .
C13 C 0.5581(3) -0.0140(2) 0.36681(14) 0.0284(6) Uani 1 1 d . . . . .
C15 C 0.7559(4) 0.0689(3) 0.38637(15) 0.0316(7) Uani 1 1 d . . . . .
H15 H 0.851105 0.074379 0.381451 0.038 Uiso 1 1 calc R . . . .
C33 C 1.0461(4) 0.5003(3) 0.63660(16) 0.0363(7) Uani 1 1 d . . . . .
H33 H 1.076250 0.436061 0.624262 0.044 Uiso 1 1 calc R . . . .
C12 C 0.2605(4) -0.1395(3) 0.34978(17) 0.0389(8) Uani 1 1 d . . . . .
H12 H 0.269660 -0.203048 0.380215 0.047 Uiso 1 1 calc R . . . .
C27 C 0.7320(4) 0.5499(3) 0.56762(16) 0.0351(7) Uani 1 1 d . . . . .
C92 C 0.2697(3) 0.6026(2) 0.47829(15) 0.0295(6) Uani 1 1 d . . . . .
H92 H 0.323725 0.545510 0.468014 0.035 Uiso 1 1 calc R . . . .
C16 C 0.6771(3) 0.1344(2) 0.42006(15) 0.0298(6) Uani 1 1 d . . . . .
C99 C 0.0227(4) 0.2779(3) 0.30710(17) 0.0362(7) Uani 1 1 d . . . . .
H99 H 0.050575 0.211741 0.296623 0.043 Uiso 1 1 calc R . . . .
C123 C -0.2400(4) -0.4717(3) -0.07132(16) 0.0381(7) Uani 1 1 d . . . . .
H123 H -0.332700 -0.479738 -0.079943 0.046 Uiso 1 1 calc R . . . .
C107 C -0.3225(3) -0.0654(2) 0.10295(14) 0.0306(6) Uani 1 1 d . . . . .
C91 C 0.1464(3) 0.6144(2) 0.46073(14) 0.0271(6) Uani 1 1 d . . . . .
C8 C 0.3552(4) 0.0243(3) 0.27993(16) 0.0342(7) Uani 1 1 d . . . . .
H8 H 0.429818 0.073100 0.261652 0.041 Uiso 1 1 calc R . . . .
C71 C 0.6431(4) 0.9438(3) 0.69188(15) 0.0321(7) Uani 1 1 d . . . . .
H71 H 0.573050 0.889710 0.707001 0.038 Uiso 1 1 calc R . . . .
C93 C 0.3203(3) 0.6720(2) 0.51119(15) 0.0294(6) Uani 1 1 d . . . . .
H93 H 0.405484 0.657559 0.522981 0.035 Uiso 1 1 calc R . . . .
C14 C 0.6971(3) -0.0035(3) 0.36019(15) 0.0320(7) Uani 1 1 d . . . . .
H14 H 0.752512 -0.046768 0.337368 0.038 Uiso 1 1 calc R . . . .
C83 C 0.5110(3) 0.9232(3) 0.57396(15) 0.0321(7) Uani 1 1 d . . . . .
H83 H 0.606082 0.933104 0.566187 0.038 Uiso 1 1 calc R . . . .
C103 C -0.1425(4) 0.2045(3) 0.22302(16) 0.0355(7) Uani 1 1 d . . . . .
C85 C 0.3125(3) 0.8337(2) 0.55791(15) 0.0289(6) Uani 1 1 d . . . . .
C113 C -0.3173(3) -0.1065(2) -0.00404(13) 0.0282(6) Uani 1 1 d . . . . .
H113 H -0.417548 -0.115008 0.003984 0.034 Uiso 1 1 calc R . . . .
C22 C 0.8445(3) 0.3574(2) 0.51472(14) 0.0282(6) Uani 1 1 d . . . . .
C72 C 0.7672(4) 0.9262(3) 0.70900(16) 0.0361(7) Uani 1 1 d . . . . .
H72 H 0.781831 0.860286 0.736485 0.043 Uiso 1 1 calc R . . . .
N5 N 0.3580(3) 0.3814(3) 0.41236(16) 0.0457(8) Uani 1 1 d . . . . .
C35 C 1.2182(4) 0.8614(3) 0.81843(16) 0.0347(7) Uani 1 1 d . . . . .
H35 H 1.192364 0.927224 0.789650 0.042 Uiso 1 1 calc R . . . .
C45 C 1.2181(3) 1.0847(3) 0.93546(15) 0.0312(6) Uani 1 1 d . . . . .
H45 H 1.177634 1.129416 0.901162 0.037 Uiso 1 1 calc R . . . .
C21 C 0.9192(3) 0.2675(3) 0.49920(15) 0.0302(7) Uani 1 1 d . . . . .
C23 C 0.7220(3) 0.3701(2) 0.49588(15) 0.0303(7) Uani 1 1 d . . . . .
H23 H 0.668773 0.428404 0.504947 0.036 Uiso 1 1 calc R . . . .
C117 C -0.2899(3) -0.3041(2) -0.01702(14) 0.0312(6) Uani 1 1 d . . . . .
C32 C 1.1156(4) 0.5432(3) 0.67340(17) 0.0376(8) Uani 1 1 d . . . . .
H32 H 1.193429 0.508892 0.685584 0.045 Uiso 1 1 calc R . . . .
C114 C -0.2668(3) -0.1377(2) 0.05768(14) 0.0287(6) Uani 1 1 d . . . . .
H114 H -0.167246 -0.123818 0.047735 0.034 Uiso 1 1 calc R . . . .
C84 C 0.4522(3) 0.8507(3) 0.54821(15) 0.0313(7) Uani 1 1 d . . . . .
H84 H 0.508024 0.811143 0.523162 0.038 Uiso 1 1 calc R . . . .
C90 C 0.0697(3) 0.7023(2) 0.47828(15) 0.0294(6) Uani 1 1 d . . . . .
C97 C 0.0573(3) 0.4229(3) 0.35839(15) 0.0300(6) Uani 1 1 d . . . . .
C34 C 1.1299(4) 0.7605(3) 0.75608(15) 0.0345(7) Uani 1 1 d . . . . .
C94 C 0.0857(3) 0.5531(2) 0.42405(14) 0.0291(6) Uani 1 1 d . . . . .
H94 H -0.001712 0.574730 0.417539 0.035 Uiso 1 1 calc R . . . .
C24 C 0.6722(3) 0.2998(3) 0.46346(15) 0.0311(7) Uani 1 1 d . . . . .
H24 H 0.588885 0.315788 0.449998 0.037 Uiso 1 1 calc R . . . .
C4 C 0.6178(4) -0.4133(3) 0.3618(2) 0.0465(9) Uani 1 1 d . . . . .
H4 H 0.640034 -0.487396 0.367478 0.056 Uiso 1 1 calc R . . . .
C120 C -0.2474(4) -0.2729(3) -0.12917(14) 0.0372(7) Uani 1 1 d . . . . .
H12A H -0.167391 -0.260499 -0.162485 0.045 Uiso 1 1 calc R . . . .
H12B H -0.321878 -0.303146 -0.144193 0.045 Uiso 1 1 calc R . . . .
C17 C 0.5383(4) 0.1258(3) 0.42474(15) 0.0321(7) Uani 1 1 d . . . . .
H17 H 0.482923 0.171264 0.446031 0.039 Uiso 1 1 calc R . . . .
C26 C 0.8579(3) 0.5013(3) 0.57748(14) 0.0295(6) Uani 1 1 d . . . . .
C98 C 0.0939(4) 0.3253(3) 0.34222(16) 0.0328(7) Uani 1 1 d . . . . .
H98 H 0.170128 0.290116 0.355720 0.039 Uiso 1 1 calc R . . . .
C6 C 0.5147(4) -0.2591(3) 0.30717(17) 0.0377(8) Uani 1 1 d . . . . .
H6 H 0.470058 -0.227282 0.274158 0.045 Uiso 1 1 calc R . . . .
C25 C 0.9037(3) 0.4192(3) 0.55132(15) 0.0297(6) Uani 1 1 d . . . . .
H25 H 0.990981 0.397569 0.558048 0.036 Uiso 1 1 calc R . . . .
C42 C 1.4378(4) 1.0584(3) 0.84408(17) 0.0394(8) Uani 1 1 d . . . . .
H42 H 1.505051 1.054703 0.809588 0.047 Uiso 1 1 calc R . . . .
C119 C -0.2878(4) -0.1655(3) -0.11043(15) 0.0372(7) Uani 1 1 d . . . . .
H11A H -0.233676 -0.103376 -0.138445 0.045 Uiso 1 1 calc R . . . .
H11B H -0.384304 -0.152651 -0.111054 0.045 Uiso 1 1 calc R . . . .
C38 C 1.2375(3) 0.9711(2) 0.92074(14) 0.0323(6) Uani 1 1 d . . . . .
C5 C 0.5504(5) -0.3666(3) 0.3151(2) 0.0482(9) Uani 1 1 d . . . . .
H5 H 0.528193 -0.408368 0.287894 0.058 Uiso 1 1 calc R . . . .
C31 C 1.0728(3) 0.6368(3) 0.69307(15) 0.0316(7) Uani 1 1 d . . . . .
C70 C 0.6206(3) 1.0409(3) 0.65242(14) 0.0291(6) Uani 1 1 d . . . . .
C3 C 0.6529(4) -0.3519(3) 0.40020(18) 0.0413(8) Uani 1 1 d . . . . .
H3 H 0.703098 -0.383031 0.431224 0.050 Uiso 1 1 calc R . . . .
C89 C 0.1237(3) 0.7749(2) 0.50929(15) 0.0301(6) Uani 1 1 d . . . . .
C86 C 0.2343(4) 0.8915(3) 0.59663(17) 0.0351(7) Uani 1 1 d . . . . .
H86 H 0.139287 0.881418 0.604666 0.042 Uiso 1 1 calc R . . . .
C75 C 0.7244(4) 1.1179(3) 0.62953(18) 0.0394(8) Uani 1 1 d . . . . .
H75 H 0.710657 1.183941 0.601991 0.047 Uiso 1 1 calc R . . . .
C105 C -0.2585(4) -0.0030(3) 0.19657(15) 0.0380(7) Uani 1 1 d . . . . .
H10A H -0.352635 -0.007396 0.218668 0.046 Uiso 1 1 calc R . . . .
H10B H -0.198876 -0.019389 0.227644 0.046 Uiso 1 1 calc R . . . .
C104 C -0.2249(4) 0.1099(3) 0.15658(16) 0.0339(7) Uani 1 1 d . . . . .
H104 H -0.129204 0.114220 0.135091 0.041 Uiso 1 1 calc R . . . .
C44 C 1.3523(3) 1.1432(3) 0.93448(15) 0.0334(6) Uani 1 1 d . . . . .
H44 H 1.399812 1.099032 0.966376 0.040 Uiso 1 1 calc R . . . .
C40 C 1.1137(4) 0.8355(3) 0.87682(17) 0.0420(8) Uani 1 1 d . . . . .
H40A H 1.139264 0.771080 0.905816 0.050 Uiso 1 1 calc R . . . .
H40B H 1.025343 0.819401 0.866950 0.050 Uiso 1 1 calc R . . . .
C109 C -0.3161(4) 0.1364(3) 0.10903(16) 0.0370(7) Uani 1 1 d . . . . .
H10C H -0.290963 0.209406 0.082484 0.044 Uiso 1 1 calc R . . . .
H10D H -0.410238 0.137465 0.130316 0.044 Uiso 1 1 calc R . . . .
C87 C 0.2933(4) 0.9632(3) 0.62338(16) 0.0350(7) Uani 1 1 d . . . . .
H87 H 0.238174 0.999897 0.650291 0.042 Uiso 1 1 calc R . . . .
C88 C 0.2525(3) 0.7594(2) 0.52700(14) 0.0281(6) Uani 1 1 d . . . . .
C116 C -0.2326(4) -0.3312(2) 0.04303(15) 0.0403(8) Uani 1 1 d . . . . .
H11C H -0.133496 -0.321330 0.033103 0.048 Uiso 1 1 calc R . . . .
H11D H -0.254574 -0.408178 0.063753 0.048 Uiso 1 1 calc R . . . .
C82 C 0.4320(3) 0.9822(3) 0.61143(15) 0.0304(6) Uani 1 1 d . . . . .
C115 C -0.2895(4) -0.2592(3) 0.08716(15) 0.0417(8) Uani 1 1 d . . . . .
H11E H -0.387144 -0.275580 0.100791 0.050 Uiso 1 1 calc R . . . .
H11F H -0.246544 -0.276838 0.124206 0.050 Uiso 1 1 calc R . . . .
C46 C 1.3234(3) 1.2535(3) 0.94922(15) 0.0359(7) Uani 1 1 d . . . . .
H46 H 1.275143 1.293342 0.916336 0.043 Uiso 1 1 calc R . . . .
C112 C -0.2764(4) 0.0113(2) -0.03593(14) 0.0348(6) Uani 1 1 d . . . . .
H11G H -0.182838 0.014342 -0.058525 0.042 Uiso 1 1 calc R . . . .
H11H H -0.334999 0.037776 -0.066595 0.042 Uiso 1 1 calc R . . . .
C80 C 0.3356(4) 1.3181(3) 0.57319(18) 0.0424(8) Uani 1 1 d . . . . .
H80 H 0.286870 1.347222 0.541251 0.051 Uiso 1 1 calc R . . . .
C124 C -0.1396(4) -0.5016(3) -0.12418(18) 0.0454(8) Uani 1 1 d . . . . .
H12C H -0.148767 -0.449883 -0.163093 0.055 Uiso 1 1 calc R . . . .
H12D H -0.047571 -0.490731 -0.116616 0.055 Uiso 1 1 calc R . . . .
C37 C 1.3488(3) 0.9769(3) 0.86503(15) 0.0345(6) Uani 1 1 d . . . . .
C43 C 1.4406(4) 1.1566(3) 0.87072(17) 0.0411(7) Uani 1 1 d . . . . .
H43A H 1.410259 1.219281 0.842091 0.049 Uiso 1 1 calc R . . . .
H43B H 1.534485 1.172890 0.873876 0.049 Uiso 1 1 calc R . . . .
C47 C 1.4411(4) 1.3282(3) 0.9490(2) 0.0514(9) Uani 1 1 d . . . . .
H47A H 1.487555 1.359880 0.906354 0.062 Uiso 1 1 calc R . . . .
H47B H 1.506638 1.288939 0.972957 0.062 Uiso 1 1 calc R . . . .
C1 C 0.5443(3) -0.1978(2) 0.34787(15) 0.0289(6) Uani 1 1 d . . . . .
C96 C 0.2584(4) 0.4230(3) 0.40605(16) 0.0334(7) Uani 1 1 d . . . . .
C39 C 1.1043(3) 0.9337(3) 0.90658(17) 0.0397(7) Uani 1 1 d . . . . .
H39A H 1.038251 0.915525 0.945576 0.048 Uiso 1 1 calc R . . . .
H39B H 1.069443 0.994940 0.878665 0.048 Uiso 1 1 calc R . . . .
C10 C 0.1224(4) -0.0251(3) 0.2881(2) 0.0456(9) Uani 1 1 d . . . . .
H10 H 0.037580 -0.010142 0.275987 0.055 Uiso 1 1 calc R . . . .
C29 C 0.8917(4) 0.6418(3) 0.63685(17) 0.0378(8) Uani 1 1 d . . . . .
H29 H 0.813897 0.676050 0.624599 0.045 Uiso 1 1 calc R . . . .
C18 C 0.4783(3) 0.0524(3) 0.39901(15) 0.0321(7) Uani 1 1 d . . . . .
H18 H 0.383228 0.047497 0.403380 0.038 Uiso 1 1 calc R . . . .
C110 C -0.4727(4) -0.0910(3) 0.12993(18) 0.0444(9) Uani 1 1 d . . . . .
H11I H -0.504911 -0.041951 0.156839 0.067 Uiso 1 1 calc GR . . . .
H11J H -0.484636 -0.166127 0.153904 0.067 Uiso 1 1 calc GR . . . .
H11K H -0.524070 -0.081326 0.096202 0.067 Uiso 1 1 calc GR . . . .
C74 C 0.8490(4) 1.0979(3) 0.6471(2) 0.0462(9) Uani 1 1 d . . . . .
H74 H 0.920225 1.150877 0.631369 0.055 Uiso 1 1 calc R . . . .
C11 C 0.1379(4) -0.1182(3) 0.3313(2) 0.0498(10) Uani 1 1 d . . . . .
H11 H 0.063753 -0.167884 0.348526 0.060 Uiso 1 1 calc R . . . .
C121 C -0.2153(3) -0.3522(2) -0.07051(14) 0.0325(6) Uani 1 1 d . . . . .
H121 H -0.116961 -0.342506 -0.071077 0.039 Uiso 1 1 calc R . . . .
C106 C -0.2397(4) -0.0853(3) 0.15574(14) 0.0361(7) Uani 1 1 d . . . . .
H10E H -0.264465 -0.158446 0.182183 0.043 Uiso 1 1 calc R . . . .
H10F H -0.143268 -0.084803 0.137396 0.043 Uiso 1 1 calc R . . . .
C49 C 1.2251(4) 1.3762(3) 1.00806(18) 0.0438(8) Uani 1 1 d . . . . .
H49 H 1.169540 1.407649 0.976264 0.053 Uiso 1 1 calc R . . . .
C101 C -0.1249(4) 0.4261(3) 0.30170(19) 0.0417(8) Uani 1 1 d . . . . .
H101 H -0.199502 0.462119 0.287084 0.050 Uiso 1 1 calc R . . . .
C122 C -0.4410(4) -0.3325(3) -0.00516(17) 0.0424(8) Uani 1 1 d . . . . .
H12E H -0.489343 -0.287053 0.020698 0.064 Uiso 1 1 calc GR . . . .
H12F H -0.457062 -0.408984 0.016016 0.064 Uiso 1 1 calc GR . . . .
H12G H -0.473024 -0.319707 -0.044607 0.064 Uiso 1 1 calc GR . . . .
C52 C 1.1182(4) 1.0840(3) 0.99516(17) 0.0426(8) Uani 1 1 d . . . . .
H52A H 1.151814 1.036911 1.030265 0.051 Uiso 1 1 calc R . . . .
H52B H 1.030867 1.052360 0.992295 0.051 Uiso 1 1 calc R . . . .
C77 C 0.4682(4) 1.2311(3) 0.66865(19) 0.0446(9) Uani 1 1 d . . . . .
H77 H 0.510214 1.200842 0.702807 0.054 Uiso 1 1 calc R . . . .
C73 C 0.8705(4) 1.0035(3) 0.68655(18) 0.0427(8) Uani 1 1 d . . . . .
H73 H 0.955760 0.990921 0.698499 0.051 Uiso 1 1 calc R . . . .
C50 C 1.2293(4) 1.2523(3) 1.01092(16) 0.0373(7) Uani 1 1 d . . . . .
C51 C 1.0959(4) 1.1978(3) 1.00837(17) 0.0411(7) Uani 1 1 d . . . . .
H51A H 1.053627 1.243308 0.975569 0.049 Uiso 1 1 calc R . . . .
H51B H 1.034028 1.191585 1.048235 0.049 Uiso 1 1 calc R . . . .
C30 C 0.9605(4) 0.6864(3) 0.67393(18) 0.0387(8) Uani 1 1 d . . . . .
H30 H 0.930512 0.750766 0.686157 0.046 Uiso 1 1 calc R . . . .
C36 C 1.3543(3) 0.8820(3) 0.83360(16) 0.0385(7) Uani 1 1 d . . . . .
H36A H 1.422255 0.898386 0.795211 0.046 Uiso 1 1 calc R . . . .
H36B H 1.381064 0.816323 0.861256 0.046 Uiso 1 1 calc R . . . .
C2 C 0.6156(4) -0.2452(3) 0.39406(16) 0.0345(7) Uani 1 1 d . . . . .
H2A H 0.638641 -0.204093 0.421419 0.041 Uiso 1 1 calc R . . . .
C9 C 0.2311(4) 0.0462(3) 0.26239(17) 0.0400(8) Uani 1 1 d . . . . .
H9 H 0.220878 0.110380 0.232626 0.048 Uiso 1 1 calc R . . . .
C48 C 1.3736(5) 1.4161(3) 0.9799(2) 0.0589(11) Uani 1 1 d . . . . .
H48A H 1.375642 1.485552 0.949088 0.071 Uiso 1 1 calc R . . . .
H48B H 1.421581 1.427379 1.012785 0.071 Uiso 1 1 calc R . . . .
C78 C 0.4326(5) 1.3380(3) 0.6587(2) 0.0513(10) Uani 1 1 d . . . . .
H78 H 0.453309 1.381578 0.685280 0.062 Uiso 1 1 calc R . . . .
C125 C -0.2301(6) -0.5506(3) -0.01071(19) 0.0573(11) Uani 1 1 d . . . . .
H12H H -0.249483 -0.624558 -0.013974 0.086 Uiso 1 1 calc GR . . . .
H12I H -0.295245 -0.532331 0.022712 0.086 Uiso 1 1 calc GR . . . .
H12J H -0.139113 -0.545613 -0.001833 0.086 Uiso 1 1 calc GR . . . .
C56 C 1.1067(6) 1.6113(5) 1.0900(3) 0.0733(14) Uani 1 1 d . . . . .
H56A H 1.102866 1.687978 1.068126 0.088 Uiso 1 1 calc R . . . .
H56B H 1.014171 1.584928 1.110213 0.088 Uiso 1 1 calc R . . . .
C127 C -0.0493(5) -0.6417(3) -0.1850(2) 0.0613(11) Uani 1 1 d . . . . .
H12K H 0.041046 -0.626396 -0.176995 0.074 Uiso 1 1 calc R . . . .
H12L H -0.060099 -0.591626 -0.224227 0.074 Uiso 1 1 calc R . . . .
C61 C 1.0355(5) 1.3688(4) 1.1001(2) 0.0567(10) Uani 1 1 d . . . . .
H61A H 0.969688 1.381436 1.072355 0.085 Uiso 1 1 calc GR . . . .
H61B H 1.005344 1.401604 1.135342 0.085 Uiso 1 1 calc GR . . . .
H61C H 1.043954 1.290674 1.114989 0.085 Uiso 1 1 calc GR . . . .
C102 C -0.0539(4) 0.4728(3) 0.33681(18) 0.0389(8) Uani 1 1 d . . . . .
H102 H -0.081153 0.539756 0.346409 0.047 Uiso 1 1 calc R . . . .
C79 C 0.3672(4) 1.3823(3) 0.6107(2) 0.0474(9) Uani 1 1 d . . . . .
H79 H 0.344360 1.456297 0.603656 0.057 Uiso 1 1 calc R . . . .
C53 C 1.2892(5) 1.1935(4) 1.06667(19) 0.0532(10) Uani 1 1 d . . . . .
H53A H 1.319871 1.122622 1.060467 0.080 Uiso 1 1 calc GR . . . .
H53B H 1.220492 1.183423 1.104096 0.080 Uiso 1 1 calc GR . . . .
H53C H 1.365414 1.236745 1.071096 0.080 Uiso 1 1 calc GR . . . .
C54 C 1.1712(4) 1.4196(4) 1.0654(2) 0.0527(10) Uani 1 1 d . . . . .
H54 H 1.237527 1.404392 1.094114 0.063 Uiso 1 1 calc R . . . .
C126 C -0.1526(5) -0.6155(3) -0.1338(2) 0.0511(10) Uani 1 1 d . . . . .
H12M H -0.145487 -0.667718 -0.094795 0.061 Uiso 1 1 calc R . . . .
H12N H -0.243217 -0.626055 -0.142964 0.061 Uiso 1 1 calc R . . . .
C41 C 1.2746(5) 0.8880(3) 0.97619(18) 0.0464(9) Uani 1 1 d . . . . .
H41A H 1.350765 0.916988 0.989889 0.070 Uiso 1 1 calc GR . . . .
H41B H 1.299269 0.820230 0.963731 0.070 Uiso 1 1 calc GR . . . .
H41C H 1.197302 0.874043 1.010107 0.070 Uiso 1 1 calc GR . . . .
C65 C 1.4142(7) 0.5024(4) 0.7932(3) 0.0798(18) Uani 1 1 d . . . . .
H65C H 1.398672 0.423017 0.801246 0.096 Uiso 0.5 1 calc R . P A 2
H65D H 1.361433 0.530540 0.827283 0.096 Uiso 0.5 1 calc R . P A 2
H65A H 1.329563 0.486166 0.823675 0.096 Uiso 0.5 1 calc R . P B 1
H65B H 1.457827 0.433232 0.790276 0.096 Uiso 0.5 1 calc R . P B 1
C69 C -0.5330(6) 0.3362(6) 0.2616(2) 0.0788(17) Uani 1 1 d . . . . .
H69A H -0.599088 0.366929 0.290398 0.095 Uiso 1 1 calc R . . . .
H69B H -0.514540 0.261667 0.282646 0.095 Uiso 1 1 calc R . . . .
C67 C -0.4996(7) 0.4092(6) 0.1552(3) 0.0855(18) Uani 1 1 d . . . . .
H67A H -0.451021 0.369597 0.125422 0.103 Uiso 1 1 calc R . . . .
H67B H -0.553604 0.464927 0.133049 0.103 Uiso 1 1 calc R . . . .
C55 C 1.1610(6) 1.5451(4) 1.0445(3) 0.0814(17) Uani 1 1 d . . . . .
H55A H 1.252423 1.574876 1.024669 0.098 Uiso 1 1 calc R . . . .
H55B H 1.105073 1.558623 1.011810 0.098 Uiso 1 1 calc R . . . .
C66 C -0.4057(6) 0.4594(4) 0.1827(2) 0.0691(14) Uani 1 1 d . . . . .
H66A H -0.313608 0.458844 0.158998 0.083 Uiso 1 1 calc R . . . .
H66B H -0.428910 0.535592 0.181876 0.083 Uiso 1 1 calc R . . . .
C68 C -0.5864(7) 0.3346(5) 0.2052(3) 0.0803(17) Uani 1 1 d . . . . .
H68A H -0.584378 0.260617 0.197495 0.096 Uiso 1 1 calc R . . . .
H68B H -0.680345 0.358385 0.209033 0.096 Uiso 1 1 calc R . . . .
C62 C 1.4893(6) 0.6377(6) 0.7045(2) 0.0776(16) Uani 1 1 d . . . . .
H62A H 1.448657 0.708197 0.690749 0.093 Uiso 1 1 calc R . . . .
H62B H 1.543057 0.617121 0.668045 0.093 Uiso 1 1 calc R . . . .
C128 C -0.0536(7) -0.7572(4) -0.1941(3) 0.085(2) Uani 1 1 d . . . . .
H128 H -0.054850 -0.807409 -0.152942 0.102 Uiso 1 1 calc R . . . .
C57 C 1.1902(7) 1.6038(6) 1.1358(3) 0.096(2) Uani 1 1 d . . . . .
H57A H 1.283428 1.625409 1.114493 0.115 Uiso 1 1 calc R . . . .
H57B H 1.190146 1.527074 1.158072 0.115 Uiso 1 1 calc R . . . .
C60 C 1.2359(7) 1.6570(5) 1.2328(3) 0.0835(17) Uani 1 1 d . . . . .
H60A H 1.237522 1.578932 1.250068 0.125 Uiso 1 1 calc GR . . . .
H60B H 1.202300 1.693875 1.265942 0.125 Uiso 1 1 calc GR . . . .
H60C H 1.327083 1.684800 1.213150 0.125 Uiso 1 1 calc GR . . . .
C58 C 1.1469(7) 1.6773(7) 1.1864(3) 0.0881(18) Uani 1 1 d . . . . .
H58 H 1.055305 1.649443 1.209095 0.106 Uiso 1 1 calc R . . . .
C63 C 1.5747(7) 0.6446(6) 0.7507(3) 0.0858(17) Uani 1 1 d . . . . .
H63C H 1.666558 0.672886 0.730590 0.103 Uiso 0.5 1 calc R . P C 2
H63D H 1.534867 0.690898 0.778686 0.103 Uiso 0.5 1 calc R . P C 2
H63A H 1.582579 0.719981 0.755523 0.103 Uiso 0.5 1 calc R . P D 1
H63B H 1.665766 0.618610 0.738695 0.103 Uiso 0.5 1 calc R . P D 1
C59 C 1.1353(8) 1.7921(11) 1.1626(3) 0.135(4) Uani 1 1 d . . . . .
H59A H 1.223332 1.824072 1.140737 0.202 Uiso 1 1 calc GR . . . .
H59B H 1.103335 1.826856 1.196836 0.202 Uiso 1 1 calc GR . . . .
H59C H 1.071222 1.803351 1.133965 0.202 Uiso 1 1 calc GR . . . .
C129 C 0.0683(8) -0.7812(5) -0.2371(3) 0.099(2) Uani 1 1 d . . . . .
H12O H 0.068562 -0.737312 -0.278801 0.149 Uiso 1 1 calc GR . . . .
H12P H 0.066072 -0.858206 -0.237794 0.149 Uiso 1 1 calc GR . . . .
H12Q H 0.149748 -0.763639 -0.222695 0.149 Uiso 1 1 calc GR . . . .
C64 C 1.5750(10) 0.5365(8) 0.7821(5) 0.061(2) Uani 0.5 1 d . U P E 2
H64A H 1.607490 0.529265 0.821620 0.074 Uiso 0.5 1 calc R . P E 2
H64B H 1.630286 0.492661 0.756581 0.074 Uiso 0.5 1 calc R . P E 2
C130 C -0.1784(10) -0.7789(9) -0.2153(6) 0.183(6) Uani 1 1 d . . . . .
H13A H -0.255463 -0.778029 -0.182364 0.274 Uiso 1 1 calc GR . . . .
H13B H -0.175089 -0.850163 -0.225516 0.274 Uiso 1 1 calc GR . . . .
H13C H -0.187720 -0.723031 -0.251935 0.274 Uiso 1 1 calc GR . . . .
C0AA C 1.4980(18) 0.5686(13) 0.8119(7) 0.096(4) Uani 0.5 1 d . U P E 1
H0AA H 1.562122 0.525260 0.834996 0.115 Uiso 0.5 1 calc R . P E 1
H0AB H 1.445559 0.611751 0.838684 0.115 Uiso 0.5 1 calc R . P E 1


_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 N3 1.620(3) . ?
S1 N4 1.606(3) . ?
S2 N6 1.611(3) . ?
S2 N7 1.613(3) . ?
O5 C103 1.357(4) . ?
O5 C104 1.457(4) . ?
O1 C34 1.205(4) . ?
O2 C35 1.462(4) . ?
O2 C34 1.364(4) . ?
O4 C103 1.206(4) . ?
O3 C65 1.406(6) . ?
O3 C62 1.440(7) . ?
O6 C69 1.438(6) . ?
O6 C66 1.394(6) . ?
N009 C7 1.421(4) . ?
N009 C13 1.413(4) . ?
N009 C1 1.421(4) . ?
N9 C100 1.403(4) . ?
N9 C103 1.361(4) . ?
C76 N8 1.422(4) . ?
C76 C81 1.387(5) . ?
C76 C77 1.397(5) . ?
N1 C27 1.146(5) . ?
N8 C70 1.433(4) . ?
N8 C82 1.413(4) . ?
C7 C12 1.392(5) . ?
C7 C8 1.389(5) . ?
C111 C108 1.326(5) . ?
C111 C112 1.502(5) . ?
N2 C34 1.354(4) . ?
N2 C31 1.407(4) . ?
N3 C21 1.344(4) . ?
N6 C90 1.345(4) . ?
C118 C113 1.527(4) . ?
C118 C117 1.538(4) . ?
C118 C119 1.530(4) . ?
N7 C89 1.351(4) . ?
C81 C80 1.388(5) . ?
C19 C20 1.432(5) . ?
C19 C16 1.477(4) . ?
C19 C24 1.380(5) . ?
N4 C20 1.347(4) . ?
C95 C97 1.489(4) . ?
C95 C94 1.353(5) . ?
C95 C96 1.435(5) . ?
C108 C107 1.527(4) . ?
C108 C109 1.521(4) . ?
C20 C21 1.440(4) . ?
C28 C33 1.391(5) . ?
C28 C26 1.484(4) . ?
C28 C29 1.391(5) . ?
C100 C99 1.390(5) . ?
C100 C101 1.387(5) . ?
C13 C14 1.391(5) . ?
C13 C18 1.396(5) . ?
C15 C16 1.403(5) . ?
C15 C14 1.385(5) . ?
C33 C32 1.375(5) . ?
C12 C11 1.383(6) . ?
C27 C26 1.442(5) . ?
C92 C91 1.371(5) . ?
C92 C93 1.420(4) . ?
C16 C17 1.392(5) . ?
C99 C98 1.387(5) . ?
C123 C124 1.541(5) . ?
C123 C121 1.540(4) . ?
C123 C125 1.522(5) . ?
C107 C114 1.554(4) . ?
C107 C110 1.542(5) . ?
C107 C106 1.548(4) . ?
C91 C90 1.443(4) . ?
C91 C94 1.461(4) . ?
C8 C9 1.389(5) . ?
C71 C72 1.379(5) . ?
C71 C70 1.391(5) . ?
C93 C88 1.381(4) . ?
C83 C84 1.378(5) . ?
C83 C82 1.398(5) . ?
C85 C84 1.401(5) . ?
C85 C86 1.403(5) . ?
C85 C88 1.479(4) . ?
C113 C114 1.536(4) . ?
C113 C112 1.529(4) . ?
C22 C21 1.438(4) . ?
C22 C23 1.375(5) . ?
C22 C25 1.457(4) . ?
C72 C73 1.381(6) . ?
N5 C96 1.151(5) . ?
C35 C40 1.512(5) . ?
C35 C36 1.512(5) . ?
C45 C38 1.552(4) . ?
C45 C44 1.544(4) . ?
C45 C52 1.535(4) . ?
C23 C24 1.418(4) . ?
C117 C116 1.535(4) . ?
C117 C121 1.552(4) . ?
C117 C122 1.534(5) . ?
C32 C31 1.399(5) . ?
C114 C115 1.534(4) . ?
C90 C89 1.436(4) . ?
C97 C98 1.398(4) . ?
C97 C102 1.395(5) . ?
C4 C5 1.377(6) . ?
C4 C3 1.377(6) . ?
C120 C119 1.546(4) . ?
C120 C121 1.556(4) . ?
C17 C18 1.393(5) . ?
C26 C25 1.350(5) . ?
C6 C5 1.387(5) . ?
C6 C1 1.400(5) . ?
C42 C37 1.320(5) . ?
C42 C43 1.500(5) . ?
C38 C37 1.523(4) . ?
C38 C39 1.538(4) . ?
C38 C41 1.545(5) . ?
C31 C30 1.384(5) . ?
C70 C75 1.384(5) . ?
C3 C2 1.386(5) . ?
C89 C88 1.428(5) . ?
C86 C87 1.386(5) . ?
C75 C74 1.391(6) . ?
C105 C104 1.515(5) . ?
C105 C106 1.530(4) . ?
C104 C109 1.515(5) . ?
C44 C46 1.524(4) . ?
C44 C43 1.530(5) . ?
C40 C39 1.536(4) . ?
C87 C82 1.392(5) . ?
C116 C115 1.536(5) . ?
C46 C47 1.522(5) . ?
C46 C50 1.541(5) . ?
C80 C79 1.374(6) . ?
C124 C126 1.517(5) . ?
C37 C36 1.523(4) . ?
C47 C48 1.539(6) . ?
C1 C2 1.395(5) . ?
C10 C11 1.380(6) . ?
C10 C9 1.383(6) . ?
C29 C30 1.387(5) . ?
C74 C73 1.364(6) . ?
C49 C50 1.557(5) . ?
C49 C48 1.564(6) . ?
C49 C54 1.533(5) . ?
C101 C102 1.381(5) . ?
C52 C51 1.545(5) . ?
C77 C78 1.379(5) . ?
C50 C51 1.534(5) . ?
C50 C53 1.532(5) . ?
C78 C79 1.379(6) . ?
C56 C55 1.499(7) . ?
C56 C57 1.432(8) . ?
C127 C126 1.511(6) . ?
C127 C128 1.525(6) . ?
C61 C54 1.523(6) . ?
C54 C55 1.563(7) . ?
C65 C64 1.645(12) . ?
C65 C0AA 1.374(15) . ?
C69 C68 1.472(8) . ?
C67 C66 1.442(8) . ?
C67 C68 1.457(8) . ?
C62 C63 1.482(8) . ?
C128 C129 1.505(8) . ?
C128 C130 1.472(13) . ?
C57 C58 1.632(9) . ?
C60 C58 1.476(9) . ?
C58 C59 1.446(13) . ?
C63 C64 1.395(12) . ?
C63 C0AA 1.573(17) . ?

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
N4 S1 N3 100.94(16) . . ?
N6 S2 N7 101.22(15) . . ?
C103 O5 C104 115.0(3) . . ?
C34 O2 C35 114.8(3) . . ?
C65 O3 C62 110.5(4) . . ?
C66 O6 C69 107.8(4) . . ?
C13 N009 C7 118.7(3) . . ?
C13 N009 C1 121.3(3) . . ?
C1 N009 C7 118.4(3) . . ?
C103 N9 C100 127.0(3) . . ?
C81 C76 N8 121.5(3) . . ?
C81 C76 C77 118.7(3) . . ?
C77 C76 N8 119.8(3) . . ?
C76 N8 C70 118.3(3) . . ?
C82 N8 C76 120.8(3) . . ?
C82 N8 C70 118.6(3) . . ?
C12 C7 N009 121.0(3) . . ?
C8 C7 N009 120.1(3) . . ?
C8 C7 C12 118.9(3) . . ?
C108 C111 C112 125.5(3) . . ?
C34 N2 C31 127.0(3) . . ?
C21 N3 S1 105.9(2) . . ?
C90 N6 S2 106.3(2) . . ?
C113 C118 C117 115.5(2) . . ?
C113 C118 C119 119.5(2) . . ?
C119 C118 C117 104.1(2) . . ?
C89 N7 S2 106.4(2) . . ?
C76 C81 C80 120.1(3) . . ?
C20 C19 C16 122.6(3) . . ?
C24 C19 C20 115.2(3) . . ?
C24 C19 C16 122.2(3) . . ?
C20 N4 S1 107.2(2) . . ?
C94 C95 C97 123.2(3) . . ?
C94 C95 C96 122.2(3) . . ?
C96 C95 C97 114.6(3) . . ?
C111 C108 C107 122.6(3) . . ?
C111 C108 C109 120.8(3) . . ?
C109 C108 C107 116.6(3) . . ?
C19 C20 C21 120.8(3) . . ?
N4 C20 C19 127.1(3) . . ?
N4 C20 C21 112.1(3) . . ?
C33 C28 C26 121.2(3) . . ?
C29 C28 C33 117.0(3) . . ?
C29 C28 C26 121.8(3) . . ?
C99 C100 N9 124.8(3) . . ?
C101 C100 N9 116.7(3) . . ?
C101 C100 C99 118.5(3) . . ?
C14 C13 N009 121.0(3) . . ?
C14 C13 C18 118.7(3) . . ?
C18 C13 N009 120.3(3) . . ?
C14 C15 C16 121.0(3) . . ?
C32 C33 C28 121.6(3) . . ?
C11 C12 C7 120.5(3) . . ?
N1 C27 C26 177.1(4) . . ?
C91 C92 C93 122.8(3) . . ?
C15 C16 C19 122.0(3) . . ?
C17 C16 C19 120.4(3) . . ?
C17 C16 C15 117.6(3) . . ?
C98 C99 C100 119.8(3) . . ?
C124 C123 C121 109.4(3) . . ?
C125 C123 C124 109.6(3) . . ?
C125 C123 C121 113.7(3) . . ?
C108 C107 C114 109.6(2) . . ?
C108 C107 C110 108.4(3) . . ?
C108 C107 C106 109.2(2) . . ?
C110 C107 C114 111.9(3) . . ?
C110 C107 C106 109.9(3) . . ?
C106 C107 C114 107.9(3) . . ?
C92 C91 C90 115.5(3) . . ?
C92 C91 C94 128.5(3) . . ?
C90 C91 C94 116.0(3) . . ?
C9 C8 C7 120.3(3) . . ?
C72 C71 C70 119.9(3) . . ?
C88 C93 C92 123.6(3) . . ?
C15 C14 C13 121.0(3) . . ?
C84 C83 C82 120.6(3) . . ?
O5 C103 N9 108.8(3) . . ?
O4 C103 O5 124.8(3) . . ?
O4 C103 N9 126.4(3) . . ?
C84 C85 C86 117.1(3) . . ?
C84 C85 C88 120.4(3) . . ?
C86 C85 C88 122.5(3) . . ?
C118 C113 C114 108.9(2) . . ?
C118 C113 C112 110.6(2) . . ?
C112 C113 C114 110.3(2) . . ?
C21 C22 C25 116.3(3) . . ?
C23 C22 C21 115.4(3) . . ?
C23 C22 C25 128.2(3) . . ?
C71 C72 C73 120.6(3) . . ?
O2 C35 C40 110.7(3) . . ?
O2 C35 C36 107.5(3) . . ?
C36 C35 C40 110.1(3) . . ?
C44 C45 C38 112.8(3) . . ?
C52 C45 C38 113.7(3) . . ?
C52 C45 C44 111.3(3) . . ?
N3 C21 C20 113.8(3) . . ?
N3 C21 C22 124.3(3) . . ?
C22 C21 C20 121.7(3) . . ?
C22 C23 C24 122.6(3) . . ?
C118 C117 C121 100.1(2) . . ?
C116 C117 C118 106.4(2) . . ?
C116 C117 C121 115.6(3) . . ?
C116 C117 C122 111.4(3) . . ?
C122 C117 C118 112.3(3) . . ?
C122 C117 C121 110.5(3) . . ?
C33 C32 C31 120.6(3) . . ?
C113 C114 C107 112.9(2) . . ?
C115 C114 C107 112.7(2) . . ?
C115 C114 C113 111.9(2) . . ?
C83 C84 C85 121.9(3) . . ?
N6 C90 C91 125.2(3) . . ?
N6 C90 C89 113.4(3) . . ?
C89 C90 C91 121.4(3) . . ?
C98 C97 C95 121.6(3) . . ?
C102 C97 C95 121.3(3) . . ?
C102 C97 C98 117.1(3) . . ?
O1 C34 O2 124.0(3) . . ?
O1 C34 N2 126.7(3) . . ?
N2 C34 O2 109.2(3) . . ?
C95 C94 C91 131.3(3) . . ?
C19 C24 C23 124.1(3) . . ?
C5 C4 C3 119.6(3) . . ?
C119 C120 C121 106.9(2) . . ?
C16 C17 C18 121.7(3) . . ?
C27 C26 C28 115.7(3) . . ?
C25 C26 C28 123.2(3) . . ?
C25 C26 C27 121.1(3) . . ?
C99 C98 C97 122.2(3) . . ?
C5 C6 C1 119.9(3) . . ?
C26 C25 C22 132.1(3) . . ?
C37 C42 C43 124.8(3) . . ?
C118 C119 C120 103.7(2) . . ?
C37 C38 C45 110.3(3) . . ?
C37 C38 C39 109.7(3) . . ?
C37 C38 C41 108.7(3) . . ?
C39 C38 C45 108.0(3) . . ?
C39 C38 C41 109.0(3) . . ?
C41 C38 C45 111.2(3) . . ?
C4 C5 C6 120.8(4) . . ?
C32 C31 N2 115.8(3) . . ?
C30 C31 N2 125.6(3) . . ?
C30 C31 C32 118.7(3) . . ?
C71 C70 N8 119.7(3) . . ?
C75 C70 N8 120.8(3) . . ?
C75 C70 C71 119.5(3) . . ?
C4 C3 C2 120.6(3) . . ?
N7 C89 C90 112.7(3) . . ?
N7 C89 C88 126.0(3) . . ?
C88 C89 C90 121.2(3) . . ?
C87 C86 C85 121.2(3) . . ?
C70 C75 C74 119.6(3) . . ?
C104 C105 C106 109.2(3) . . ?
O5 C104 C105 111.0(3) . . ?
O5 C104 C109 107.0(3) . . ?
C109 C104 C105 110.4(3) . . ?
C46 C44 C45 109.1(3) . . ?
C46 C44 C43 110.3(3) . . ?
C43 C44 C45 109.5(3) . . ?
C35 C40 C39 108.7(3) . . ?
C104 C109 C108 111.2(3) . . ?
C86 C87 C82 121.0(3) . . ?
C93 C88 C85 121.9(3) . . ?
C93 C88 C89 115.3(3) . . ?
C89 C88 C85 122.8(3) . . ?
C117 C116 C115 111.7(3) . . ?
C83 C82 N8 121.1(3) . . ?
C87 C82 N8 120.7(3) . . ?
C87 C82 C83 118.2(3) . . ?
C114 C115 C116 113.0(3) . . ?
C44 C46 C50 115.8(3) . . ?
C47 C46 C44 118.8(3) . . ?
C47 C46 C50 104.1(3) . . ?
C111 C112 C113 113.4(3) . . ?
C79 C80 C81 120.9(4) . . ?
C126 C124 C123 116.9(3) . . ?
C42 C37 C38 123.1(3) . . ?
C42 C37 C36 120.3(3) . . ?
C36 C37 C38 116.6(3) . . ?
C42 C43 C44 113.5(3) . . ?
C46 C47 C48 103.2(3) . . ?
C6 C1 N009 119.1(3) . . ?
C2 C1 N009 122.1(3) . . ?
C2 C1 C6 118.7(3) . . ?
N5 C96 C95 177.8(4) . . ?
C40 C39 C38 115.0(3) . . ?
C11 C10 C9 119.6(4) . . ?
C30 C29 C28 122.3(3) . . ?
C17 C18 C13 120.0(3) . . ?
C73 C74 C75 120.9(4) . . ?
C10 C11 C12 120.4(4) . . ?
C123 C121 C117 120.6(3) . . ?
C123 C121 C120 112.4(3) . . ?
C117 C121 C120 103.2(2) . . ?
C105 C106 C107 115.0(3) . . ?
C50 C49 C48 102.8(3) . . ?
C54 C49 C50 121.4(3) . . ?
C54 C49 C48 111.8(3) . . ?
C102 C101 C100 121.5(3) . . ?
C45 C52 C51 113.4(3) . . ?
C78 C77 C76 120.2(4) . . ?
C74 C73 C72 119.5(4) . . ?
C46 C50 C49 99.8(3) . . ?
C51 C50 C46 106.8(3) . . ?
C51 C50 C49 115.4(3) . . ?
C53 C50 C46 112.3(3) . . ?
C53 C50 C49 110.5(3) . . ?
C53 C50 C51 111.5(3) . . ?
C50 C51 C52 111.0(3) . . ?
C31 C30 C29 119.8(3) . . ?
C35 C36 C37 110.0(3) . . ?
C3 C2 C1 120.3(3) . . ?
C10 C9 C8 120.3(3) . . ?
C47 C48 C49 107.4(3) . . ?
C79 C78 C77 120.8(4) . . ?
C57 C56 C55 110.4(5) . . ?
C126 C127 C128 116.8(4) . . ?
C101 C102 C97 120.9(3) . . ?
C80 C79 C78 119.2(3) . . ?
C49 C54 C55 107.9(4) . . ?
C61 C54 C49 113.5(3) . . ?
C61 C54 C55 110.1(4) . . ?
C127 C126 C124 114.9(3) . . ?
O3 C65 C64 98.7(5) . . ?
C0AA C65 O3 108.6(7) . . ?
O6 C69 C68 107.5(4) . . ?
C66 C67 C68 107.2(5) . . ?
C56 C55 C54 120.9(5) . . ?
O6 C66 C67 109.0(4) . . ?
C67 C68 C69 105.9(5) . . ?
O3 C62 C63 105.8(5) . . ?
C129 C128 C127 112.5(5) . . ?
C130 C128 C127 110.4(6) . . ?
C130 C128 C129 111.3(6) . . ?
C56 C57 C58 115.6(5) . . ?
C60 C58 C57 109.9(6) . . ?
C59 C58 C57 116.8(6) . . ?
C59 C58 C60 111.2(6) . . ?
C62 C63 C0AA 103.7(7) . . ?
C64 C63 C62 101.6(6) . . ?
C63 C64 C65 100.8(6) . . ?
C65 C0AA C63 105.4(10) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: tetrahydrofuran'
