# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_cu_czc6_bt_0m
_database_code_depnum_ccdc_archive 'CCDC 2222362'
loop_
_audit_author_name
_audit_author_address
'chengjian li'
;ZJUT
China
;
_audit_update_record             
;
2022-11-26 deposited with the CCDC.	2023-11-01 downloaded from the CCDC.
;
_audit_creation_date             2022-08-31
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            CzC6BT-a
_chemical_name_systematic        ?
_chemical_formula_moiety         'C51 H41 N5 O S'
_chemical_formula_sum            'C51 H41 N5 O S'
_chemical_formula_weight         771.95
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 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'

_cell_length_a                   37.963(10)
_cell_length_b                   11.197(3)
_cell_length_c                   19.378(2)
_cell_angle_alpha                90
_cell_angle_beta                 100.514(12)
_cell_angle_gamma                90
_cell_volume                     8099(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4875
_cell_measurement_temperature    272.00
_cell_measurement_theta_max      47.97
_cell_measurement_theta_min      2.37
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.062
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5705
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1555 before and 0.0701 after correction.
The Ratio of minimum to maximum transmission is 0.7575.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3248
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0827
_diffrn_reflns_av_unetI/netI     0.0767
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            40995
_diffrn_reflns_point_group_measured_fraction_full 0.848
_diffrn_reflns_point_group_measured_fraction_max 0.840
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.501
_diffrn_reflns_theta_min         2.367
_diffrn_ambient_temperature      272.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.708
_reflns_Friedel_fraction_full    0.707
_reflns_Friedel_fraction_max     0.697
_reflns_number_gt                8778
_reflns_number_total             12544
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.186
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.09(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1046
_refine_ls_number_reflns         12544
_refine_ls_number_restraints     44
_refine_ls_R_factor_all          0.0815
_refine_ls_R_factor_gt           0.0520
_refine_ls_restrained_S_all      1.001
_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)+(0.0739P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1223
_refine_ls_wR_factor_ref         0.1535
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.91(3)
 0.09(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C99) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C3, C11, C63, C82, C89, C93
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
5.a Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C31(H31A,H31B), C33(H33A,H33B), C79(H79A,H79B), C83(H83A,
 H83B), C98(H98A,H98B), C43(H43A,H43B), C57(H57A,H57B), C59(H59A,H59B),
 C76(H76A,H76B), C77(H77A,H77B), C102(H10A,H10B)
5.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C17(H17), C19(H19), C20(H20), C23(H23), C24(H24), C37(H37), C39(H39),
 C45(H45), C46(H46), C47(H47), C48(H48), C51(H51), C56(H56), C61(H61), C62(H62),
  C65(H65), C66(H66), C67(H67), C70(H70), C71(H71), C72(H72), C75(H75),
 C78(H78), C81(H81), C85(H85), C91(H91), C97(H97), C100(H100), C2(H2), C3(H3),
 C9(H9), C10(H10), C11(H11), C13(H13), C15(H15), C21(H21), C25(H25), C29(H29),
 C30(H30), C35(H35), C40(H40), C41(H41), C49(H49), C53(H53), C55(H55), C60(H60),
  C69(H69), C80(H80), C84(H84), C87(H87), C88(H88), C89(H89), C90(H90),
 C93(H93), C95(H95), C99(H99), C101(H101)
;
_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
C1 C 0.67152(14) 0.5892(5) 0.7564(3) 0.0466(13) Uani 1 1 d . . . . .
C4 C 0.61857(14) 0.5551(5) 0.6337(3) 0.0458(13) Uani 1 1 d . . . . .
C5 C 0.3014(2) 0.0183(7) -0.3602(4) 0.077(2) Uani 1 1 d . . . . .
H5 H 0.277512 0.001958 -0.378801 0.093 Uiso 1 1 calc R U . . .
C7 C 0.40741(18) 0.0793(6) -0.2637(4) 0.0647(18) Uani 1 1 d . . . . .
C8 C 0.49067(14) 0.3729(5) 0.3567(3) 0.0466(13) Uani 1 1 d . . . . .
C12 C 0.41558(14) 0.3505(5) 0.1632(3) 0.0462(13) Uani 1 1 d . . . . .
C16 C 0.46488(14) 0.3678(5) 0.2899(3) 0.0433(13) Uani 1 1 d . . . . .
C17 C 0.72258(18) 0.4939(6) 0.9209(4) 0.0640(17) Uani 1 1 d . . . . .
H17 H 0.743650 0.486815 0.903169 0.077 Uiso 1 1 calc R U . . .
C18 C 0.57468(14) 0.6298(5) 0.5258(3) 0.0447(13) Uani 1 1 d . . . . .
C19 C 0.7209(2) 0.4462(6) 0.9847(4) 0.080(2) Uani 1 1 d . . . . .
H19 H 0.740851 0.408933 1.011018 0.096 Uiso 1 1 calc R U . . .
C20 C 0.63977(14) 0.6570(5) 0.6433(3) 0.0528(15) Uani 1 1 d . . . . .
H20 H 0.636367 0.715930 0.608951 0.063 Uiso 1 1 calc R U . . .
C23 C 0.4398(2) 0.1308(7) -0.2735(5) 0.081(2) Uani 1 1 d . . . . .
H23 H 0.441364 0.168985 -0.315504 0.097 Uiso 1 1 calc R U . . .
C24 C 0.42477(15) 0.2503(5) 0.2038(3) 0.0537(15) Uani 1 1 d . . . . .
H24 H 0.414652 0.176831 0.189279 0.064 Uiso 1 1 calc R U . . .
C26 C 0.59060(14) 0.5368(5) 0.5711(3) 0.0479(14) Uani 1 1 d . . . . .
C27 C 0.35010(16) 0.2711(5) 0.0075(3) 0.0575(16) Uani 1 1 d . . . . .
H27A H 0.363068 0.311899 -0.024253 0.069 Uiso 1 1 calc R U . . .
H27B H 0.331866 0.325328 0.018115 0.069 Uiso 1 1 calc R U . . .
C31 C 0.33195(16) 0.1616(5) -0.0290(4) 0.0586(16) Uani 1 1 d . . . . .
H31A H 0.311311 0.186971 -0.063043 0.070 Uiso 1 1 calc R U . . .
H31B H 0.323331 0.112069 0.005465 0.070 Uiso 1 1 calc R U . . .
C33 C 0.33588(19) -0.0159(6) -0.1069(4) 0.0675(19) Uani 1 1 d . . . . .
H33A H 0.326549 -0.067430 -0.074276 0.081 Uiso 1 1 calc R U . . .
H33B H 0.315623 0.016223 -0.139468 0.081 Uiso 1 1 calc R U . . .
C34 C 0.69359(14) 0.5526(5) 0.8817(3) 0.0479(14) Uani 1 1 d . . . . .
C37 C 0.31578(18) -0.0233(6) -0.2941(4) 0.0650(18) Uani 1 1 d . . . . .
H37 H 0.302179 -0.068410 -0.268359 0.078 Uiso 1 1 calc R U . . .
C38 C 0.53590(14) 0.4860(5) 0.4454(3) 0.0479(14) Uani 1 1 d . . . . .
C39 C 0.6891(3) 0.4541(7) 1.0101(5) 0.089(3) Uani 1 1 d . . . . .
H39 H 0.687323 0.419313 1.052911 0.106 Uiso 1 1 calc R U . . .
C42 C 0.54833(14) 0.6053(5) 0.4642(3) 0.0461(13) Uani 1 1 d . . . . .
C45 C 0.4687(2) 0.1245(7) -0.2215(5) 0.084(2) Uani 1 1 d . . . . .
H45 H 0.490166 0.158803 -0.228041 0.101 Uiso 1 1 calc R U . . .
C46 C 0.62565(16) 0.4694(5) 0.6872(3) 0.0523(15) Uani 1 1 d . . . . .
H46 H 0.612414 0.399014 0.681890 0.063 Uiso 1 1 calc R U . . .
C47 C 0.7575(2) 0.8644(6) 0.8694(5) 0.080(2) Uani 1 1 d . . . . .
H47 H 0.760657 0.926305 0.901910 0.096 Uiso 1 1 calc R U . . .
C48 C 0.65097(16) 0.4833(5) 0.7467(3) 0.0537(15) Uani 1 1 d . . . . .
H48 H 0.654604 0.423532 0.780586 0.064 Uiso 1 1 calc R U . . .
C51 C 0.55122(17) 0.4005(5) 0.4925(4) 0.0605(17) Uani 1 1 d . . . . .
H51 H 0.543754 0.321782 0.484409 0.073 Uiso 1 1 calc R U . . .
C52 C 0.35119(17) 0.0044(5) -0.2674(3) 0.0542(15) Uani 1 1 d . . . . .
C56 C 0.43104(15) 0.4597(5) 0.1854(3) 0.0513(14) Uani 1 1 d . . . . .
H56 H 0.424902 0.527883 0.158448 0.062 Uiso 1 1 calc R U . . .
C61 C 0.3571(2) 0.1111(6) -0.3733(4) 0.0705(19) Uani 1 1 d . . . . .
H61 H 0.370445 0.156426 -0.399404 0.085 Uiso 1 1 calc R U . . .
C62 C 0.50953(15) 0.4708(5) 0.3826(4) 0.0535(15) Uani 1 1 d . . . . .
H62 H 0.504642 0.539213 0.355290 0.064 Uiso 1 1 calc R U . . .
C65 C 0.4671(2) 0.0675(7) -0.1577(5) 0.081(2) Uani 1 1 d . . . . .
H65 H 0.487565 0.063919 -0.123022 0.097 Uiso 1 1 calc R U . . .
C66 C 0.45545(15) 0.4672(5) 0.2473(3) 0.0489(14) Uani 1 1 d . . . . .
H66 H 0.465902 0.540604 0.261083 0.059 Uiso 1 1 calc R U . . .
C67 C 0.43569(17) 0.0165(5) -0.1456(4) 0.0640(18) Uani 1 1 d . . . . .
H67 H 0.434428 -0.019855 -0.102999 0.077 Uiso 1 1 calc R U . . .
C68 C 0.72490(15) 0.6929(5) 0.8186(3) 0.0531(15) Uani 1 1 d . . . . .
C70 C 0.57723(16) 0.4245(5) 0.5515(3) 0.0543(15) Uani 1 1 d . . . . .
H70 H 0.586251 0.360268 0.579721 0.065 Uiso 1 1 calc R U . . .
C71 C 0.72928(17) 0.7831(6) 0.8676(4) 0.0650(17) Uani 1 1 d . . . . .
H71 H 0.713667 0.790105 0.899173 0.078 Uiso 1 1 calc R U . . .
C72 C 0.66606(15) 0.6735(5) 0.7032(3) 0.0538(15) Uani 1 1 d . . . . .
H72 H 0.680086 0.742159 0.707384 0.065 Uiso 1 1 calc R U . . .
C74 C 0.49507(18) 0.2650(6) 0.3957(4) 0.0599(16) Uani 1 1 d . . . . .
C75 C 0.6609(2) 0.5117(8) 0.9729(5) 0.083(2) Uani 1 1 d . . . . .
H75 H 0.639983 0.518580 0.991293 0.100 Uiso 1 1 calc R U . . .
C78 C 0.66210(18) 0.5615(6) 0.9077(4) 0.0632(17) Uani 1 1 d . . . . .
H78 H 0.642194 0.599878 0.882158 0.076 Uiso 1 1 calc R U . . .
C79 C 0.3585(2) -0.0900(5) -0.1476(4) 0.0665(18) Uani 1 1 d . . . . .
H79A H 0.378927 -0.121278 -0.115075 0.080 Uiso 1 1 calc R U . . .
H79B H 0.344461 -0.157560 -0.168403 0.080 Uiso 1 1 calc R U . . .
C81 C 0.3216(2) 0.0844(7) -0.3999(4) 0.080(2) Uani 1 1 d . . . . .
H81 H 0.311233 0.110684 -0.444482 0.096 Uiso 1 1 calc R U . . .
C83 C 0.35621(18) 0.0867(6) -0.0664(4) 0.0636(17) Uani 1 1 d . . . . .
H83A H 0.366362 0.137035 -0.098482 0.076 Uiso 1 1 calc R U . . .
H83B H 0.375796 0.054943 -0.032050 0.076 Uiso 1 1 calc R U . . .
C85 C 0.74824(19) 0.6811(7) 0.7718(4) 0.074(2) Uani 1 1 d . . . . .
H85 H 0.745125 0.620263 0.738631 0.089 Uiso 1 1 calc R U . . .
C91 C 0.7764(2) 0.7616(8) 0.7752(4) 0.084(2) Uani 1 1 d . . . . .
H91 H 0.792520 0.753471 0.744614 0.101 Uiso 1 1 calc R U . . .
C92 C 0.40589(16) 0.0216(5) -0.1996(4) 0.0571(16) Uani 1 1 d . . . . .
C96 C 0.37245(18) 0.0690(5) -0.3070(4) 0.0598(17) Uani 1 1 d . . . . .
C97 C 0.7806(2) 0.8520(7) 0.8229(5) 0.085(2) Uani 1 1 d . . . . .
H97 H 0.799227 0.906172 0.823956 0.101 Uiso 1 1 calc R U . . .
C98 C 0.37560(17) 0.2428(5) 0.0742(3) 0.0584(16) Uani 1 1 d . . . . .
H98A H 0.362821 0.207344 0.108105 0.070 Uiso 1 1 calc R U . . .
H98B H 0.393670 0.186715 0.065006 0.070 Uiso 1 1 calc R U . . .
C100 C 0.44903(15) 0.2589(5) 0.2663(3) 0.0536(15) Uani 1 1 d . . . . .
H100 H 0.454931 0.190607 0.293284 0.064 Uiso 1 1 calc R U . . .
N1 N 0.53564(12) 0.7030(4) 0.4283(3) 0.0548(13) Uani 1 1 d . . . . .
N2 N 0.49873(19) 0.1764(6) 0.4280(4) 0.093(2) Uani 1 1 d . . . . .
N4 N 0.69703(12) 0.6066(5) 0.8175(3) 0.0570(13) Uani 1 1 d . . . . .
N6 N 0.58143(13) 0.7485(4) 0.5335(3) 0.0533(13) Uani 1 1 d . . . . .
N8 N 0.37169(13) -0.0245(4) -0.2033(3) 0.0539(12) Uani 1 1 d . . . . .
O2 O 0.39214(11) 0.3534(3) 0.1010(2) 0.0572(11) Uani 1 1 d . . . . .
S2 S 0.55620(5) 0.81485(13) 0.46936(10) 0.0658(5) Uani 1 1 d . . . . .
C2 C 0.32240(18) 0.4336(5) -0.4604(4) 0.0629(18) Uani 1 1 d . . . . .
H2 H 0.344917 0.464141 -0.441845 0.076 Uiso 1 1 calc R U . . .
C3 C 0.6671(2) 0.0974(8) 0.8777(5) 0.089(2) Uani 1 1 d . . . . .
H3 H 0.687401 0.065695 0.906043 0.106 Uiso 1 1 calc R U . . .
C6 C 0.40626(14) 0.4513(5) -0.1265(3) 0.0444(13) Uani 1 1 d . . . . .
C9 C 0.33850(17) 0.6060(5) -0.2654(4) 0.0624(17) Uani 1 1 d . . . . .
H9 H 0.329282 0.682399 -0.274898 0.075 Uiso 1 1 calc R U . . .
C10 C 0.34133(15) 0.4012(5) -0.2950(3) 0.0527(15) Uani 1 1 d . . . . .
H10 H 0.334065 0.337901 -0.325292 0.063 Uiso 1 1 calc R U . . .
C11 C 0.6509(2) 0.1984(9) 0.9000(5) 0.092(3) Uani 1 1 d . . . . .
H11 H 0.660608 0.233240 0.942822 0.111 Uiso 1 1 calc R U . . .
C13 C 0.36472(16) 0.5870(5) -0.2069(4) 0.0576(16) Uani 1 1 d . . . . .
H13 H 0.373012 0.651446 -0.178255 0.069 Uiso 1 1 calc R U . . .
C14 C 0.41688(14) 0.5352(5) -0.0698(3) 0.0469(13) Uani 1 1 d . . . . .
C15 C 0.26021(18) 0.4096(6) -0.4565(5) 0.078(2) Uani 1 1 d . . . . .
H15 H 0.240582 0.422774 -0.434966 0.094 Uiso 1 1 calc R U . . .
C21 C 0.5484(2) 0.3078(6) 0.7339(5) 0.079(2) Uani 1 1 d . . . . .
H21 H 0.548187 0.366764 0.767616 0.094 Uiso 1 1 calc R U . . .
C22 C 0.37903(13) 0.4748(5) -0.1897(3) 0.0446(13) Uani 1 1 d . . . . .
C25 C 0.2183(2) 0.7874(8) -0.3545(6) 0.095(3) Uani 1 1 d . . . . .
H25 H 0.201140 0.845642 -0.351603 0.115 Uiso 1 1 calc R U . . .
C28 C 0.44255(15) 0.5045(5) -0.0094(3) 0.0480(14) Uani 1 1 d . . . . .
C29 C 0.54819(18) 0.1295(7) 0.6314(4) 0.0682(18) Uani 1 1 d . . . . .
H29 H 0.547894 0.070697 0.597347 0.082 Uiso 1 1 calc R U . . .
C30 C 0.54197(15) 0.3381(6) 0.1894(3) 0.0575(16) Uani 1 1 d . . . . .
H30 H 0.541542 0.408355 0.163661 0.069 Uiso 1 1 calc R U . . .
C32 C 0.56592(16) 0.2244(6) 0.2910(3) 0.0547(15) Uani 1 1 d . . . . .
C35 C 0.44876(16) 0.3123(5) -0.0549(3) 0.0555(15) Uani 1 1 d . . . . .
H35 H 0.458903 0.236483 -0.052345 0.067 Uiso 1 1 calc R U . . .
C36 C 0.45866(15) 0.3883(5) 0.0010(3) 0.0468(13) Uani 1 1 d . . . . .
C40 C 0.36695(15) 0.3827(5) -0.2368(3) 0.0517(15) Uani 1 1 d . . . . .
H40 H 0.376649 0.306660 -0.228196 0.062 Uiso 1 1 calc R U . . .
C41 C 0.5218(2) 0.2170(7) 0.6247(5) 0.081(2) Uani 1 1 d . . . . .
H41 H 0.503388 0.216190 0.585729 0.097 Uiso 1 1 calc R U . . .
C43 C 0.64477(19) 0.0840(6) 0.5854(4) 0.0686(19) Uani 1 1 d . . . . .
H43A H 0.636806 0.155834 0.605998 0.082 Uiso 1 1 calc R U . . .
H43B H 0.668200 0.100156 0.574274 0.082 Uiso 1 1 calc R U . . .
C44 C 0.49294(15) 0.2577(5) 0.0967(3) 0.0494(14) Uani 1 1 d . . . . .
C49 C 0.2851(3) 0.3205(7) -0.5498(5) 0.096(3) Uani 1 1 d . . . . .
H49 H 0.282243 0.276336 -0.591117 0.115 Uiso 1 1 calc R U . . .
C50 C 0.32581(15) 0.5133(5) -0.3098(3) 0.0518(14) Uani 1 1 d . . . . .
C53 C 0.25787(17) 0.6911(6) -0.4187(4) 0.071(2) Uani 1 1 d . . . . .
H53 H 0.267243 0.684274 -0.459660 0.086 Uiso 1 1 calc R U . . .
C54 C 0.51879(15) 0.2442(5) 0.1625(3) 0.0485(14) Uani 1 1 d . . . . .
C55 C 0.5222(2) 0.3046(7) 0.6745(5) 0.082(2) Uani 1 1 d . . . . .
H55 H 0.504472 0.362989 0.667960 0.098 Uiso 1 1 calc R U . . .
C57 C 0.59101(18) 0.1237(6) 0.3982(3) 0.0612(16) Uani 1 1 d . . . . .
H57A H 0.597242 0.051433 0.375516 0.073 Uiso 1 1 calc R U . . .
H57B H 0.567713 0.112558 0.411065 0.073 Uiso 1 1 calc R U . . .
C58 C 0.29348(17) 0.4574(5) -0.4277(4) 0.0604(17) Uani 1 1 d . . . . .
C59 C 0.61854(19) 0.1504(6) 0.4616(4) 0.0669(18) Uani 1 1 d . . . . .
H59A H 0.613575 0.227894 0.480006 0.080 Uiso 1 1 calc R U . . .
H59B H 0.641946 0.154126 0.448350 0.080 Uiso 1 1 calc R U . . .
C60 C 0.56511(18) 0.3291(6) 0.2522(4) 0.0619(17) Uani 1 1 d . . . . .
H60 H 0.580140 0.392461 0.268831 0.074 Uiso 1 1 calc R U . . .
C63 C 0.60614(17) 0.1961(5) 0.7958(4) 0.0602(17) Uani 1 1 d . . . . .
C64 C 0.57485(16) 0.1329(5) 0.6902(4) 0.0555(16) Uani 1 1 d . . . . .
C69 C 0.3176(2) 0.3640(6) -0.5209(4) 0.076(2) Uani 1 1 d . . . . .
H69 H 0.337238 0.347062 -0.541852 0.091 Uiso 1 1 calc R U . . .
C73 C 0.57544(17) 0.2199(5) 0.7426(4) 0.0604(17) Uani 1 1 d . . . . .
C76 C 0.61490(18) -0.0425(5) 0.6699(4) 0.0604(16) Uani 1 1 d . . . . .
H76A H 0.595213 -0.062437 0.632306 0.072 Uiso 1 1 calc R U . . .
H76B H 0.619583 -0.111371 0.700584 0.072 Uiso 1 1 calc R U . . .
C77 C 0.6192(2) 0.0563(6) 0.5189(4) 0.0715(19) Uani 1 1 d . . . . .
H77A H 0.595286 0.048667 0.529477 0.086 Uiso 1 1 calc R U . . .
H77B H 0.625652 -0.020103 0.501196 0.086 Uiso 1 1 calc R U . . .
C80 C 0.42413(15) 0.3429(5) -0.1158(3) 0.0536(15) Uani 1 1 d . . . . .
H80 H 0.419506 0.286330 -0.151501 0.064 Uiso 1 1 calc R U . . .
C82 C 0.62307(17) 0.0944(5) 0.7735(4) 0.0602(16) Uani 1 1 d . . . . .
C84 C 0.48367(15) 0.3628(6) 0.0644(3) 0.0522(14) Uani 1 1 d . . . . .
H84 H 0.495299 0.429225 0.086682 0.063 Uiso 1 1 calc R U . . .
C86 C 0.27007(16) 0.6172(6) -0.3615(4) 0.0624(18) Uani 1 1 d . . . . .
C87 C 0.2561(2) 0.6271(8) -0.3023(5) 0.086(2) Uani 1 1 d . . . . .
H87 H 0.263781 0.576203 -0.264598 0.104 Uiso 1 1 calc R U . . .
C88 C 0.52055(17) 0.1404(5) 0.2023(3) 0.0568(16) Uani 1 1 d . . . . .
H88 H 0.505681 0.076443 0.186131 0.068 Uiso 1 1 calc R U . . .
C89 C 0.65365(18) 0.0439(7) 0.8144(4) 0.074(2) Uani 1 1 d . . . . .
H89 H 0.664474 -0.023418 0.799359 0.088 Uiso 1 1 calc R U . . .
C90 C 0.54407(16) 0.1306(5) 0.2657(3) 0.0572(16) Uani 1 1 d . . . . .
H90 H 0.545086 0.059975 0.291208 0.069 Uiso 1 1 calc R U . . .
C93 C 0.6206(2) 0.2478(7) 0.8595(4) 0.076(2) Uani 1 1 d . . . . .
H93 H 0.609995 0.315136 0.875072 0.091 Uiso 1 1 calc R U . . .
C94 C 0.47569(18) 0.1493(6) 0.0690(4) 0.0616(17) Uani 1 1 d . . . . .
C95 C 0.2316(2) 0.7751(7) -0.4138(6) 0.089(3) Uani 1 1 d . . . . .
H95 H 0.222991 0.823599 -0.452145 0.107 Uiso 1 1 calc R U . . .
C99 C 0.2564(2) 0.3414(7) -0.5182(5) 0.097(3) Uani 1 1 d . U . . .
H99 H 0.234086 0.310288 -0.537723 0.116 Uiso 1 1 calc R U . . .
C101 C 0.2300(2) 0.7135(9) -0.2976(6) 0.101(3) Uani 1 1 d . . . . .
H101 H 0.220636 0.721372 -0.256650 0.121 Uiso 1 1 calc R U . . .
C102 C 0.64816(19) -0.0152(6) 0.6388(4) 0.0669(18) Uani 1 1 d . . . . .
H10A H 0.667556 0.004682 0.677001 0.080 Uiso 1 1 calc R U . . .
H10B H 0.655000 -0.087486 0.616980 0.080 Uiso 1 1 calc R U . . .
N3 N 0.40517(15) 0.6491(5) -0.0673(3) 0.0634(14) Uani 1 1 d . . . . .
N5 N 0.60453(14) 0.0581(4) 0.7095(3) 0.0593(13) Uani 1 1 d . . . . .
N7 N 0.29738(13) 0.5315(5) -0.3673(3) 0.0629(14) Uani 1 1 d . . . . .
N9 N 0.4617(2) 0.0619(6) 0.0483(4) 0.096(2) Uani 1 1 d . . . . .
N10 N 0.44988(14) 0.5946(4) 0.0382(3) 0.0575(13) Uani 1 1 d . . . . .
O1 O 0.59029(12) 0.2236(4) 0.3520(2) 0.0701(13) Uani 1 1 d . . . . .
S1 S 0.42580(5) 0.70549(14) 0.00522(11) 0.0749(5) Uani 1 1 d . . . . .


_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
C1 C48 1.412(8) . ?
C1 C72 1.386(8) . ?
C1 N4 1.400(7) . ?
C4 C20 1.389(7) . ?
C4 C26 1.474(8) . ?
C4 C46 1.401(8) . ?
C5 H5 0.9300 . ?
C5 C37 1.378(10) . ?
C5 C81 1.395(11) . ?
C7 C23 1.402(10) . ?
C7 C92 1.411(10) . ?
C7 C96 1.439(9) . ?
C8 C16 1.476(8) . ?
C8 C62 1.355(8) . ?
C8 C74 1.417(9) . ?
C12 C24 1.379(8) . ?
C12 C56 1.391(8) . ?
C12 O2 1.361(7) . ?
C16 C66 1.393(8) . ?
C16 C100 1.399(8) . ?
C17 H17 0.9300 . ?
C17 C19 1.358(10) . ?
C17 C34 1.384(8) . ?
C18 C26 1.424(8) . ?
C18 C42 1.437(8) . ?
C18 N6 1.356(7) . ?
C19 H19 0.9300 . ?
C19 C39 1.388(12) . ?
C20 H20 0.9300 . ?
C20 C72 1.397(8) . ?
C23 H23 0.9300 . ?
C23 C45 1.351(11) . ?
C24 H24 0.9300 . ?
C24 C100 1.384(8) . ?
C26 C70 1.383(7) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C31 1.517(8) . ?
C27 C98 1.500(8) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C83 1.523(9) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C79 1.516(9) . ?
C33 C83 1.521(9) . ?
C34 C78 1.383(8) . ?
C34 N4 1.410(7) . ?
C37 H37 0.9300 . ?
C37 C52 1.384(8) . ?
C38 C42 1.441(8) . ?
C38 C51 1.376(9) . ?
C38 C62 1.438(8) . ?
C39 H39 0.9300 . ?
C39 C75 1.342(12) . ?
C42 N1 1.339(8) . ?
C45 H45 0.9300 . ?
C45 C65 1.401(12) . ?
C46 H46 0.9300 . ?
C46 C48 1.369(9) . ?
C47 H47 0.9300 . ?
C47 C71 1.403(10) . ?
C47 C97 1.372(11) . ?
C48 H48 0.9300 . ?
C51 H51 0.9300 . ?
C51 C70 1.394(9) . ?
C52 C96 1.410(9) . ?
C52 N8 1.380(8) . ?
C56 H56 0.9300 . ?
C56 C66 1.378(8) . ?
C61 H61 0.9300 . ?
C61 C81 1.382(11) . ?
C61 C96 1.393(10) . ?
C62 H62 0.9300 . ?
C65 H65 0.9300 . ?
C65 C67 1.381(11) . ?
C66 H66 0.9300 . ?
C67 H67 0.9300 . ?
C67 C92 1.395(9) . ?
C68 C71 1.375(9) . ?
C68 C85 1.384(9) . ?
C68 N4 1.430(7) . ?
C70 H70 0.9300 . ?
C71 H71 0.9300 . ?
C72 H72 0.9300 . ?
C74 N2 1.169(9) . ?
C75 H75 0.9300 . ?
C75 C78 1.389(11) . ?
C78 H78 0.9300 . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
C79 N8 1.465(8) . ?
C81 H81 0.9300 . ?
C83 H83A 0.9700 . ?
C83 H83B 0.9700 . ?
C85 H85 0.9300 . ?
C85 C91 1.390(9) . ?
C91 H91 0.9300 . ?
C91 C97 1.361(12) . ?
C92 N8 1.387(8) . ?
C97 H97 0.9300 . ?
C98 H98A 0.9700 . ?
C98 H98B 0.9700 . ?
C98 O2 1.442(7) . ?
C100 H100 0.9300 . ?
N1 S2 1.607(5) . ?
N6 S2 1.607(5) . ?
C2 H2 0.9300 . ?
C2 C58 1.390(10) . ?
C2 C69 1.392(10) . ?
C3 H3 0.9300 . ?
C3 C11 1.394(12) . ?
C3 C89 1.378(11) . ?
C6 C14 1.446(8) . ?
C6 C22 1.475(8) . ?
C6 C80 1.388(7) . ?
C9 H9 0.9300 . ?
C9 C13 1.381(9) . ?
C9 C50 1.378(9) . ?
C10 H10 0.9300 . ?
C10 C40 1.364(8) . ?
C10 C50 1.394(8) . ?
C11 H11 0.9300 . ?
C11 C93 1.384(12) . ?
C13 H13 0.9300 . ?
C13 C22 1.385(8) . ?
C14 C28 1.422(8) . ?
C14 N3 1.354(7) . ?
C15 H15 0.9300 . ?
C15 C58 1.391(9) . ?
C15 C99 1.403(12) . ?
C21 H21 0.9300 . ?
C21 C55 1.376(11) . ?
C21 C73 1.411(9) . ?
C22 C40 1.398(8) . ?
C25 H25 0.9300 . ?
C25 C95 1.345(13) . ?
C25 C101 1.385(13) . ?
C28 C36 1.435(8) . ?
C28 N10 1.360(7) . ?
C29 H29 0.9300 . ?
C29 C41 1.392(10) . ?
C29 C64 1.380(10) . ?
C30 H30 0.9300 . ?
C30 C54 1.408(8) . ?
C30 C60 1.369(9) . ?
C32 C60 1.389(9) . ?
C32 C90 1.373(9) . ?
C32 O1 1.361(7) . ?
C35 H35 0.9300 . ?
C35 C36 1.375(9) . ?
C35 C80 1.408(8) . ?
C36 C84 1.438(8) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C41 C55 1.374(12) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C77 1.497(9) . ?
C43 C102 1.507(9) . ?
C44 C54 1.469(8) . ?
C44 C84 1.349(8) . ?
C44 C94 1.435(9) . ?
C49 H49 0.9300 . ?
C49 C69 1.351(11) . ?
C49 C99 1.364(13) . ?
C50 N7 1.417(8) . ?
C53 H53 0.9300 . ?
C53 C86 1.393(9) . ?
C53 C95 1.388(10) . ?
C54 C88 1.390(8) . ?
C55 H55 0.9300 . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 C59 1.491(9) . ?
C57 O1 1.430(7) . ?
C58 N7 1.421(9) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C59 C77 1.528(9) . ?
C60 H60 0.9300 . ?
C63 C73 1.433(9) . ?
C63 C82 1.413(9) . ?
C63 C93 1.384(10) . ?
C64 C73 1.405(9) . ?
C64 N5 1.399(7) . ?
C69 H69 0.9300 . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C76 C102 1.526(9) . ?
C76 N5 1.457(8) . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C80 H80 0.9300 . ?
C82 C89 1.400(9) . ?
C82 N5 1.371(8) . ?
C84 H84 0.9300 . ?
C86 C87 1.355(11) . ?
C86 N7 1.432(8) . ?
C87 H87 0.9300 . ?
C87 C101 1.399(11) . ?
C88 H88 0.9300 . ?
C88 C90 1.384(9) . ?
C89 H89 0.9300 . ?
C90 H90 0.9300 . ?
C93 H93 0.9300 . ?
C94 N9 1.150(9) . ?
C95 H95 0.9300 . ?
C99 H99 0.9300 . ?
C101 H101 0.9300 . ?
C102 H10A 0.9700 . ?
C102 H10B 0.9700 . ?
N3 S1 1.608(6) . ?
N10 S1 1.604(5) . ?

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
C72 C1 C48 118.0(5) . . ?
C72 C1 N4 121.4(5) . . ?
N4 C1 C48 120.6(5) . . ?
C20 C4 C26 122.5(5) . . ?
C20 C4 C46 115.8(5) . . ?
C46 C4 C26 121.7(5) . . ?
C37 C5 H5 119.1 . . ?
C37 C5 C81 121.7(7) . . ?
C81 C5 H5 119.1 . . ?
C23 C7 C92 119.0(7) . . ?
C23 C7 C96 133.8(8) . . ?
C92 C7 C96 107.1(6) . . ?
C62 C8 C16 125.2(6) . . ?
C62 C8 C74 119.3(6) . . ?
C74 C8 C16 115.4(5) . . ?
C24 C12 C56 119.3(5) . . ?
O2 C12 C24 125.6(5) . . ?
O2 C12 C56 115.1(5) . . ?
C66 C16 C8 123.1(5) . . ?
C66 C16 C100 117.1(5) . . ?
C100 C16 C8 119.8(5) . . ?
C19 C17 H17 119.2 . . ?
C19 C17 C34 121.5(7) . . ?
C34 C17 H17 119.2 . . ?
C26 C18 C42 121.7(5) . . ?
N6 C18 C26 126.8(5) . . ?
N6 C18 C42 111.6(5) . . ?
C17 C19 H19 120.5 . . ?
C17 C19 C39 119.0(8) . . ?
C39 C19 H19 120.5 . . ?
C4 C20 H20 119.0 . . ?
C4 C20 C72 121.9(6) . . ?
C72 C20 H20 119.0 . . ?
C7 C23 H23 120.3 . . ?
C45 C23 C7 119.4(8) . . ?
C45 C23 H23 120.3 . . ?
C12 C24 H24 119.9 . . ?
C12 C24 C100 120.2(6) . . ?
C100 C24 H24 119.9 . . ?
C18 C26 C4 124.5(5) . . ?
C70 C26 C4 121.7(5) . . ?
C70 C26 C18 113.8(5) . . ?
H27A C27 H27B 107.7 . . ?
C31 C27 H27A 108.9 . . ?
C31 C27 H27B 108.9 . . ?
C98 C27 H27A 108.9 . . ?
C98 C27 H27B 108.9 . . ?
C98 C27 C31 113.4(5) . . ?
C27 C31 H31A 108.8 . . ?
C27 C31 H31B 108.8 . . ?
C27 C31 C83 113.9(5) . . ?
H31A C31 H31B 107.7 . . ?
C83 C31 H31A 108.8 . . ?
C83 C31 H31B 108.8 . . ?
H33A C33 H33B 107.7 . . ?
C79 C33 H33A 108.9 . . ?
C79 C33 H33B 108.9 . . ?
C79 C33 C83 113.6(6) . . ?
C83 C33 H33A 108.9 . . ?
C83 C33 H33B 108.9 . . ?
C17 C34 N4 119.7(6) . . ?
C78 C34 C17 119.2(6) . . ?
C78 C34 N4 121.1(6) . . ?
C5 C37 H37 121.2 . . ?
C5 C37 C52 117.7(7) . . ?
C52 C37 H37 121.2 . . ?
C51 C38 C42 113.5(5) . . ?
C51 C38 C62 128.5(5) . . ?
C62 C38 C42 118.0(5) . . ?
C19 C39 H39 119.9 . . ?
C75 C39 C19 120.1(8) . . ?
C75 C39 H39 119.9 . . ?
C18 C42 C38 122.2(5) . . ?
N1 C42 C18 114.0(5) . . ?
N1 C42 C38 123.7(5) . . ?
C23 C45 H45 119.2 . . ?
C23 C45 C65 121.5(8) . . ?
C65 C45 H45 119.2 . . ?
C4 C46 H46 118.1 . . ?
C48 C46 C4 123.7(5) . . ?
C48 C46 H46 118.1 . . ?
C71 C47 H47 120.2 . . ?
C97 C47 H47 120.2 . . ?
C97 C47 C71 119.6(7) . . ?
C1 C48 H48 120.2 . . ?
C46 C48 C1 119.6(6) . . ?
C46 C48 H48 120.2 . . ?
C38 C51 H51 118.0 . . ?
C38 C51 C70 124.1(5) . . ?
C70 C51 H51 118.0 . . ?
C37 C52 C96 121.7(6) . . ?
N8 C52 C37 129.3(6) . . ?
N8 C52 C96 109.0(6) . . ?
C12 C56 H56 119.9 . . ?
C66 C56 C12 120.1(5) . . ?
C66 C56 H56 119.9 . . ?
C81 C61 H61 120.5 . . ?
C81 C61 C96 119.1(7) . . ?
C96 C61 H61 120.5 . . ?
C8 C62 C38 130.4(6) . . ?
C8 C62 H62 114.8 . . ?
C38 C62 H62 114.8 . . ?
C45 C65 H65 119.5 . . ?
C67 C65 C45 121.0(7) . . ?
C67 C65 H65 119.5 . . ?
C16 C66 H66 119.1 . . ?
C56 C66 C16 121.7(5) . . ?
C56 C66 H66 119.1 . . ?
C65 C67 H67 121.2 . . ?
C65 C67 C92 117.6(7) . . ?
C92 C67 H67 121.2 . . ?
C71 C68 C85 120.7(6) . . ?
C71 C68 N4 120.2(6) . . ?
C85 C68 N4 119.1(6) . . ?
C26 C70 C51 124.8(6) . . ?
C26 C70 H70 117.6 . . ?
C51 C70 H70 117.6 . . ?
C47 C71 H71 120.3 . . ?
C68 C71 C47 119.3(7) . . ?
C68 C71 H71 120.3 . . ?
C1 C72 C20 121.0(5) . . ?
C1 C72 H72 119.5 . . ?
C20 C72 H72 119.5 . . ?
N2 C74 C8 179.7(9) . . ?
C39 C75 H75 119.2 . . ?
C39 C75 C78 121.7(8) . . ?
C78 C75 H75 119.2 . . ?
C34 C78 C75 118.5(7) . . ?
C34 C78 H78 120.7 . . ?
C75 C78 H78 120.7 . . ?
C33 C79 H79A 108.7 . . ?
C33 C79 H79B 108.7 . . ?
H79A C79 H79B 107.6 . . ?
N8 C79 C33 114.2(5) . . ?
N8 C79 H79A 108.7 . . ?
N8 C79 H79B 108.7 . . ?
C5 C81 H81 119.8 . . ?
C61 C81 C5 120.4(7) . . ?
C61 C81 H81 119.8 . . ?
C31 C83 H83A 109.3 . . ?
C31 C83 H83B 109.3 . . ?
C33 C83 C31 111.6(5) . . ?
C33 C83 H83A 109.3 . . ?
C33 C83 H83B 109.3 . . ?
H83A C83 H83B 108.0 . . ?
C68 C85 H85 120.4 . . ?
C68 C85 C91 119.1(7) . . ?
C91 C85 H85 120.4 . . ?
C85 C91 H91 119.8 . . ?
C97 C91 C85 120.4(8) . . ?
C97 C91 H91 119.8 . . ?
C67 C92 C7 121.4(6) . . ?
N8 C92 C7 108.3(5) . . ?
N8 C92 C67 130.3(7) . . ?
C52 C96 C7 106.4(6) . . ?
C61 C96 C7 134.2(7) . . ?
C61 C96 C52 119.3(6) . . ?
C47 C97 H97 119.6 . . ?
C91 C97 C47 120.8(7) . . ?
C91 C97 H97 119.6 . . ?
C27 C98 H98A 110.2 . . ?
C27 C98 H98B 110.2 . . ?
H98A C98 H98B 108.5 . . ?
O2 C98 C27 107.4(5) . . ?
O2 C98 H98A 110.2 . . ?
O2 C98 H98B 110.2 . . ?
C16 C100 H100 119.2 . . ?
C24 C100 C16 121.6(6) . . ?
C24 C100 H100 119.2 . . ?
C42 N1 S2 106.4(4) . . ?
C1 N4 C34 121.7(5) . . ?
C1 N4 C68 120.2(5) . . ?
C34 N4 C68 117.6(5) . . ?
C18 N6 S2 107.1(4) . . ?
C52 N8 C79 124.7(5) . . ?
C52 N8 C92 109.1(5) . . ?
C92 N8 C79 126.2(5) . . ?
C12 O2 C98 118.0(5) . . ?
N6 S2 N1 101.0(3) . . ?
C58 C2 H2 120.0 . . ?
C58 C2 C69 120.0(7) . . ?
C69 C2 H2 120.0 . . ?
C11 C3 H3 119.5 . . ?
C89 C3 H3 119.5 . . ?
C89 C3 C11 121.0(8) . . ?
C14 C6 C22 124.9(5) . . ?
C80 C6 C14 113.2(5) . . ?
C80 C6 C22 121.9(5) . . ?
C13 C9 H9 119.5 . . ?
C50 C9 H9 119.5 . . ?
C50 C9 C13 120.9(5) . . ?
C40 C10 H10 119.4 . . ?
C40 C10 C50 121.2(6) . . ?
C50 C10 H10 119.4 . . ?
C3 C11 H11 119.4 . . ?
C93 C11 C3 121.2(8) . . ?
C93 C11 H11 119.4 . . ?
C9 C13 H13 119.0 . . ?
C9 C13 C22 122.0(6) . . ?
C22 C13 H13 119.0 . . ?
C28 C14 C6 121.5(5) . . ?
N3 C14 C6 126.2(5) . . ?
N3 C14 C28 112.3(5) . . ?
C58 C15 H15 120.1 . . ?
C58 C15 C99 119.7(8) . . ?
C99 C15 H15 120.1 . . ?
C55 C21 H21 120.6 . . ?
C55 C21 C73 118.8(8) . . ?
C73 C21 H21 120.6 . . ?
C13 C22 C6 123.1(5) . . ?
C13 C22 C40 116.4(5) . . ?
C40 C22 C6 120.5(5) . . ?
C95 C25 H25 119.9 . . ?
C95 C25 C101 120.2(8) . . ?
C101 C25 H25 119.9 . . ?
C14 C28 C36 123.0(5) . . ?
N10 C28 C14 113.7(5) . . ?
N10 C28 C36 123.3(5) . . ?
C41 C29 H29 121.2 . . ?
C64 C29 H29 121.2 . . ?
C64 C29 C41 117.7(8) . . ?
C54 C30 H30 119.0 . . ?
C60 C30 H30 119.0 . . ?
C60 C30 C54 122.0(6) . . ?
C90 C32 C60 120.0(6) . . ?
O1 C32 C60 114.8(6) . . ?
O1 C32 C90 125.1(6) . . ?
C36 C35 H35 118.2 . . ?
C36 C35 C80 123.7(5) . . ?
C80 C35 H35 118.2 . . ?
C28 C36 C84 119.8(5) . . ?
C35 C36 C28 113.8(5) . . ?
C35 C36 C84 126.4(5) . . ?
C10 C40 C22 121.8(5) . . ?
C10 C40 H40 119.1 . . ?
C22 C40 H40 119.1 . . ?
C29 C41 H41 119.3 . . ?
C55 C41 C29 121.4(8) . . ?
C55 C41 H41 119.3 . . ?
H43A C43 H43B 107.7 . . ?
C77 C43 H43A 108.9 . . ?
C77 C43 H43B 108.9 . . ?
C77 C43 C102 113.5(6) . . ?
C102 C43 H43A 108.9 . . ?
C102 C43 H43B 108.9 . . ?
C84 C44 C54 124.6(6) . . ?
C84 C44 C94 120.1(6) . . ?
C94 C44 C54 115.1(5) . . ?
C69 C49 H49 120.1 . . ?
C69 C49 C99 119.8(9) . . ?
C99 C49 H49 120.1 . . ?
C9 C50 C10 117.6(5) . . ?
C9 C50 N7 120.8(5) . . ?
C10 C50 N7 121.6(6) . . ?
C86 C53 H53 120.4 . . ?
C95 C53 H53 120.4 . . ?
C95 C53 C86 119.1(8) . . ?
C30 C54 C44 121.2(5) . . ?
C88 C54 C30 117.1(6) . . ?
C88 C54 C44 121.6(5) . . ?
C21 C55 H55 119.3 . . ?
C41 C55 C21 121.3(7) . . ?
C41 C55 H55 119.3 . . ?
H57A C57 H57B 108.6 . . ?
C59 C57 H57A 110.4 . . ?
C59 C57 H57B 110.4 . . ?
O1 C57 H57A 110.4 . . ?
O1 C57 H57B 110.4 . . ?
O1 C57 C59 106.9(5) . . ?
C2 C58 C15 118.6(7) . . ?
C2 C58 N7 121.0(6) . . ?
C15 C58 N7 120.4(7) . . ?
C57 C59 H59A 109.2 . . ?
C57 C59 H59B 109.2 . . ?
C57 C59 C77 112.2(6) . . ?
H59A C59 H59B 107.9 . . ?
C77 C59 H59A 109.2 . . ?
C77 C59 H59B 109.2 . . ?
C30 C60 C32 119.3(6) . . ?
C30 C60 H60 120.3 . . ?
C32 C60 H60 120.3 . . ?
C82 C63 C73 106.6(6) . . ?
C93 C63 C73 134.6(7) . . ?
C93 C63 C82 118.7(7) . . ?
C29 C64 C73 121.9(6) . . ?
C29 C64 N5 129.7(6) . . ?
N5 C64 C73 108.4(6) . . ?
C2 C69 H69 119.4 . . ?
C49 C69 C2 121.3(9) . . ?
C49 C69 H69 119.4 . . ?
C21 C73 C63 134.0(7) . . ?
C64 C73 C21 118.8(7) . . ?
C64 C73 C63 107.1(5) . . ?
H76A C76 H76B 107.9 . . ?
C102 C76 H76A 109.2 . . ?
C102 C76 H76B 109.2 . . ?
N5 C76 H76A 109.2 . . ?
N5 C76 H76B 109.2 . . ?
N5 C76 C102 112.1(5) . . ?
C43 C77 C59 113.9(6) . . ?
C43 C77 H77A 108.8 . . ?
C43 C77 H77B 108.8 . . ?
C59 C77 H77A 108.8 . . ?
C59 C77 H77B 108.8 . . ?
H77A C77 H77B 107.7 . . ?
C6 C80 C35 124.7(6) . . ?
C6 C80 H80 117.7 . . ?
C35 C80 H80 117.7 . . ?
C89 C82 C63 122.0(7) . . ?
N5 C82 C63 109.1(6) . . ?
N5 C82 C89 128.9(6) . . ?
C36 C84 H84 114.9 . . ?
C44 C84 C36 130.2(6) . . ?
C44 C84 H84 114.9 . . ?
C53 C86 N7 118.5(7) . . ?
C87 C86 C53 120.0(7) . . ?
C87 C86 N7 121.5(6) . . ?
C86 C87 H87 119.9 . . ?
C86 C87 C101 120.2(9) . . ?
C101 C87 H87 119.9 . . ?
C54 C88 H88 119.5 . . ?
C90 C88 C54 121.1(6) . . ?
C90 C88 H88 119.5 . . ?
C3 C89 C82 117.6(7) . . ?
C3 C89 H89 121.2 . . ?
C82 C89 H89 121.2 . . ?
C32 C90 C88 120.4(6) . . ?
C32 C90 H90 119.8 . . ?
C88 C90 H90 119.8 . . ?
C11 C93 H93 120.3 . . ?
C63 C93 C11 119.5(8) . . ?
C63 C93 H93 120.3 . . ?
N9 C94 C44 178.5(9) . . ?
C25 C95 C53 121.0(8) . . ?
C25 C95 H95 119.5 . . ?
C53 C95 H95 119.5 . . ?
C15 C99 H99 119.7 . . ?
C49 C99 C15 120.6(7) . . ?
C49 C99 H99 119.7 . . ?
C25 C101 C87 119.3(9) . . ?
C25 C101 H101 120.3 . . ?
C87 C101 H101 120.3 . . ?
C43 C102 C76 116.4(6) . . ?
C43 C102 H10A 108.2 . . ?
C43 C102 H10B 108.2 . . ?
C76 C102 H10A 108.2 . . ?
C76 C102 H10B 108.2 . . ?
H10A C102 H10B 107.3 . . ?
C14 N3 S1 106.9(4) . . ?
C64 N5 C76 127.1(5) . . ?
C82 N5 C64 108.7(5) . . ?
C82 N5 C76 124.2(5) . . ?
C50 N7 C58 120.9(5) . . ?
C50 N7 C86 119.6(6) . . ?
C58 N7 C86 119.2(5) . . ?
C28 N10 S1 105.9(4) . . ?
C32 O1 C57 118.8(5) . . ?
N10 S1 N3 101.2(3) . . ?

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
C4 C20 C72 C1 -1.3(9) . . . . ?
C4 C26 C70 C51 -179.0(6) . . . . ?
C4 C46 C48 C1 0.0(10) . . . . ?
C5 C37 C52 C96 -2.3(9) . . . . ?
C5 C37 C52 N8 179.1(6) . . . . ?
C7 C23 C45 C65 0.0(12) . . . . ?
C7 C92 N8 C52 -1.2(6) . . . . ?
C7 C92 N8 C79 -179.2(5) . . . . ?
C8 C16 C66 C56 -179.5(5) . . . . ?
C8 C16 C100 C24 -179.9(5) . . . . ?
C12 C24 C100 C16 -0.2(10) . . . . ?
C12 C56 C66 C16 -1.2(9) . . . . ?
C16 C8 C62 C38 -178.1(6) . . . . ?
C17 C19 C39 C75 -2.4(12) . . . . ?
C17 C34 C78 C75 0.6(9) . . . . ?
C17 C34 N4 C1 132.1(6) . . . . ?
C17 C34 N4 C68 -56.1(8) . . . . ?
C18 C26 C70 C51 1.4(9) . . . . ?
C18 C42 N1 S2 0.8(6) . . . . ?
C18 N6 S2 N1 -0.2(5) . . . . ?
C19 C17 C34 C78 -0.9(9) . . . . ?
C19 C17 C34 N4 176.5(6) . . . . ?
C19 C39 C75 C78 2.1(12) . . . . ?
C20 C4 C26 C18 -20.1(9) . . . . ?
C20 C4 C26 C70 160.4(6) . . . . ?
C20 C4 C46 C48 1.7(9) . . . . ?
C23 C7 C92 C67 1.1(9) . . . . ?
C23 C7 C92 N8 -178.4(6) . . . . ?
C23 C7 C96 C52 178.8(7) . . . . ?
C23 C7 C96 C61 -3.7(13) . . . . ?
C23 C45 C65 C67 -0.6(12) . . . . ?
C24 C12 C56 C66 0.4(9) . . . . ?
C24 C12 O2 C98 -0.9(9) . . . . ?
C26 C4 C20 C72 179.6(6) . . . . ?
C26 C4 C46 C48 -179.0(6) . . . . ?
C26 C18 C42 C38 1.4(9) . . . . ?
C26 C18 C42 N1 178.8(5) . . . . ?
C26 C18 N6 S2 -179.2(5) . . . . ?
C27 C31 C83 C33 -175.3(6) . . . . ?
C27 C98 O2 C12 177.6(5) . . . . ?
C31 C27 C98 O2 177.0(5) . . . . ?
C33 C79 N8 C52 -76.6(7) . . . . ?
C33 C79 N8 C92 101.1(7) . . . . ?
C34 C17 C19 C39 1.8(11) . . . . ?
C37 C5 C81 C61 -0.6(12) . . . . ?
C37 C52 C96 C7 -179.0(5) . . . . ?
C37 C52 C96 C61 3.0(9) . . . . ?
C37 C52 N8 C79 -2.4(9) . . . . ?
C37 C52 N8 C92 179.6(6) . . . . ?
C38 C42 N1 S2 178.2(5) . . . . ?
C38 C51 C70 C26 1.1(11) . . . . ?
C39 C75 C78 C34 -1.2(11) . . . . ?
C42 C18 C26 C4 177.9(5) . . . . ?
C42 C18 C26 C70 -2.5(8) . . . . ?
C42 C18 N6 S2 0.6(6) . . . . ?
C42 C38 C51 C70 -2.3(9) . . . . ?
C42 C38 C62 C8 -172.2(6) . . . . ?
C42 N1 S2 N6 -0.4(5) . . . . ?
C45 C65 C67 C92 1.4(10) . . . . ?
C46 C4 C20 C72 -1.1(9) . . . . ?
C46 C4 C26 C18 160.6(6) . . . . ?
C46 C4 C26 C70 -18.9(9) . . . . ?
C48 C1 C72 C20 3.1(9) . . . . ?
C48 C1 N4 C34 -27.7(9) . . . . ?
C48 C1 N4 C68 160.7(6) . . . . ?
C51 C38 C42 C18 1.1(8) . . . . ?
C51 C38 C42 N1 -176.2(6) . . . . ?
C51 C38 C62 C8 6.8(11) . . . . ?
C56 C12 C24 C100 0.3(9) . . . . ?
C56 C12 O2 C98 178.9(5) . . . . ?
C62 C8 C16 C66 -4.0(9) . . . . ?
C62 C8 C16 C100 175.2(6) . . . . ?
C62 C38 C42 C18 -179.8(5) . . . . ?
C62 C38 C42 N1 2.9(9) . . . . ?
C62 C38 C51 C70 178.7(6) . . . . ?
C65 C67 C92 C7 -1.6(9) . . . . ?
C65 C67 C92 N8 177.7(6) . . . . ?
C66 C16 C100 C24 -0.6(9) . . . . ?
C67 C92 N8 C52 179.4(6) . . . . ?
C67 C92 N8 C79 1.4(10) . . . . ?
C68 C85 C91 C97 -1.3(13) . . . . ?
C71 C47 C97 C91 -0.3(12) . . . . ?
C71 C68 C85 C91 0.3(11) . . . . ?
C71 C68 N4 C1 123.4(6) . . . . ?
C71 C68 N4 C34 -48.5(8) . . . . ?
C72 C1 C48 C46 -2.5(9) . . . . ?
C72 C1 N4 C34 153.4(6) . . . . ?
C72 C1 N4 C68 -18.2(9) . . . . ?
C74 C8 C16 C66 175.5(6) . . . . ?
C74 C8 C16 C100 -5.3(8) . . . . ?
C74 C8 C62 C38 2.4(10) . . . . ?
C78 C34 N4 C1 -50.6(8) . . . . ?
C78 C34 N4 C68 121.2(6) . . . . ?
C79 C33 C83 C31 177.5(6) . . . . ?
C81 C5 C37 C52 1.1(11) . . . . ?
C81 C61 C96 C7 -179.7(7) . . . . ?
C81 C61 C96 C52 -2.4(10) . . . . ?
C83 C33 C79 N8 -63.7(8) . . . . ?
C85 C68 C71 C47 0.7(10) . . . . ?
C85 C68 N4 C1 -59.4(8) . . . . ?
C85 C68 N4 C34 128.7(6) . . . . ?
C85 C91 C97 C47 1.3(13) . . . . ?
C92 C7 C23 C45 -0.3(10) . . . . ?
C92 C7 C96 C52 -0.5(7) . . . . ?
C92 C7 C96 C61 177.0(7) . . . . ?
C96 C7 C23 C45 -179.5(7) . . . . ?
C96 C7 C92 C67 -179.5(5) . . . . ?
C96 C7 C92 N8 1.1(7) . . . . ?
C96 C52 N8 C79 178.9(5) . . . . ?
C96 C52 N8 C92 0.9(6) . . . . ?
C96 C61 C81 C5 1.3(11) . . . . ?
C97 C47 C71 C68 -0.7(11) . . . . ?
C98 C27 C31 C83 -74.8(8) . . . . ?
C100 C16 C66 C56 1.3(9) . . . . ?
N4 C1 C48 C46 178.6(6) . . . . ?
N4 C1 C72 C20 -178.0(6) . . . . ?
N4 C34 C78 C75 -176.7(6) . . . . ?
N4 C68 C71 C47 177.8(6) . . . . ?
N4 C68 C85 C91 -176.8(7) . . . . ?
N6 C18 C26 C4 -2.3(10) . . . . ?
N6 C18 C26 C70 177.3(6) . . . . ?
N6 C18 C42 C38 -178.5(5) . . . . ?
N6 C18 C42 N1 -1.0(7) . . . . ?
N8 C52 C96 C7 -0.2(6) . . . . ?
N8 C52 C96 C61 -178.2(5) . . . . ?
O2 C12 C24 C100 -180.0(6) . . . . ?
O2 C12 C56 C66 -179.4(5) . . . . ?
C2 C58 N7 C50 -48.6(8) . . . . ?
C2 C58 N7 C86 138.0(6) . . . . ?
C3 C11 C93 C63 -0.1(12) . . . . ?
C6 C14 C28 C36 -2.3(9) . . . . ?
C6 C14 C28 N10 178.8(5) . . . . ?
C6 C14 N3 S1 -178.3(5) . . . . ?
C6 C22 C40 C10 178.8(6) . . . . ?
C9 C13 C22 C6 -178.1(6) . . . . ?
C9 C13 C22 C40 3.4(9) . . . . ?
C9 C50 N7 C58 154.2(6) . . . . ?
C9 C50 N7 C86 -32.4(9) . . . . ?
C10 C50 N7 C58 -27.5(9) . . . . ?
C10 C50 N7 C86 145.9(6) . . . . ?
C11 C3 C89 C82 -0.2(12) . . . . ?
C13 C9 C50 C10 -2.3(10) . . . . ?
C13 C9 C50 N7 176.0(6) . . . . ?
C13 C22 C40 C10 -2.7(9) . . . . ?
C14 C6 C22 C13 10.7(9) . . . . ?
C14 C6 C22 C40 -170.9(5) . . . . ?
C14 C6 C80 C35 3.4(9) . . . . ?
C14 C28 C36 C35 4.0(8) . . . . ?
C14 C28 C36 C84 -178.2(5) . . . . ?
C14 C28 N10 S1 -0.6(6) . . . . ?
C14 N3 S1 N10 -0.5(5) . . . . ?
C15 C58 N7 C50 133.1(6) . . . . ?
C15 C58 N7 C86 -40.3(9) . . . . ?
C22 C6 C14 C28 177.9(5) . . . . ?
C22 C6 C14 N3 -3.8(9) . . . . ?
C22 C6 C80 C35 -176.0(6) . . . . ?
C28 C14 N3 S1 0.2(6) . . . . ?
C28 C36 C84 C44 155.4(6) . . . . ?
C28 N10 S1 N3 0.6(5) . . . . ?
C29 C41 C55 C21 -1.6(12) . . . . ?
C29 C64 C73 C21 -1.4(9) . . . . ?
C29 C64 C73 C63 179.2(6) . . . . ?
C29 C64 N5 C76 1.5(11) . . . . ?
C29 C64 N5 C82 -178.4(7) . . . . ?
C30 C54 C88 C90 0.2(9) . . . . ?
C35 C36 C84 C44 -27.2(10) . . . . ?
C36 C28 N10 S1 -179.5(5) . . . . ?
C36 C35 C80 C6 -1.6(10) . . . . ?
C40 C10 C50 C9 3.0(9) . . . . ?
C40 C10 C50 N7 -175.3(6) . . . . ?
C41 C29 C64 C73 0.9(10) . . . . ?
C41 C29 C64 N5 -179.1(7) . . . . ?
C44 C54 C88 C90 -177.5(6) . . . . ?
C50 C9 C13 C22 -0.9(11) . . . . ?
C50 C10 C40 C22 -0.4(10) . . . . ?
C53 C86 C87 C101 -1.7(12) . . . . ?
C53 C86 N7 C50 138.2(6) . . . . ?
C53 C86 N7 C58 -48.3(9) . . . . ?
C54 C30 C60 C32 0.0(11) . . . . ?
C54 C44 C84 C36 -179.1(6) . . . . ?
C54 C88 C90 C32 0.9(10) . . . . ?
C55 C21 C73 C63 179.6(7) . . . . ?
C55 C21 C73 C64 0.4(10) . . . . ?
C57 C59 C77 C43 -176.1(6) . . . . ?
C58 C2 C69 C49 1.4(11) . . . . ?
C58 C15 C99 C49 0.7(12) . . . . ?
C59 C57 O1 C32 -176.8(6) . . . . ?
C60 C30 C54 C44 177.0(6) . . . . ?
C60 C30 C54 C88 -0.6(10) . . . . ?
C60 C32 C90 C88 -1.5(10) . . . . ?
C60 C32 O1 C57 174.9(6) . . . . ?
C63 C82 C89 C3 -0.4(11) . . . . ?
C63 C82 N5 C64 -1.7(7) . . . . ?
C63 C82 N5 C76 178.3(6) . . . . ?
C64 C29 C41 C55 0.5(11) . . . . ?
C69 C2 C58 C15 0.5(9) . . . . ?
C69 C2 C58 N7 -177.9(6) . . . . ?
C69 C49 C99 C15 1.1(13) . . . . ?
C73 C21 C55 C41 1.0(11) . . . . ?
C73 C63 C82 C89 -178.1(6) . . . . ?
C73 C63 C82 N5 1.2(7) . . . . ?
C73 C63 C93 C11 177.9(7) . . . . ?
C73 C64 N5 C76 -178.5(6) . . . . ?
C73 C64 N5 C82 1.6(7) . . . . ?
C77 C43 C102 C76 -66.2(9) . . . . ?
C80 C6 C14 C28 -1.5(8) . . . . ?
C80 C6 C14 N3 176.9(6) . . . . ?
C80 C6 C22 C13 -170.0(6) . . . . ?
C80 C6 C22 C40 8.4(9) . . . . ?
C80 C35 C36 C28 -2.2(9) . . . . ?
C80 C35 C36 C84 -179.8(6) . . . . ?
C82 C63 C73 C21 -179.5(7) . . . . ?
C82 C63 C73 C64 -0.3(7) . . . . ?
C82 C63 C93 C11 -0.5(10) . . . . ?
C84 C44 C54 C30 -14.3(9) . . . . ?
C84 C44 C54 C88 163.3(6) . . . . ?
C86 C53 C95 C25 1.2(11) . . . . ?
C86 C87 C101 C25 1.1(14) . . . . ?
C87 C86 N7 C50 -42.0(10) . . . . ?
C87 C86 N7 C58 131.5(7) . . . . ?
C89 C3 C11 C93 0.4(13) . . . . ?
C89 C82 N5 C64 177.5(7) . . . . ?
C89 C82 N5 C76 -2.4(11) . . . . ?
C90 C32 C60 C30 1.0(10) . . . . ?
C90 C32 O1 C57 -7.5(10) . . . . ?
C93 C63 C73 C21 2.0(13) . . . . ?
C93 C63 C73 C64 -178.8(7) . . . . ?
C93 C63 C82 C89 0.7(10) . . . . ?
C93 C63 C82 N5 -180.0(6) . . . . ?
C94 C44 C54 C30 169.2(6) . . . . ?
C94 C44 C54 C88 -13.2(8) . . . . ?
C94 C44 C84 C36 -2.7(10) . . . . ?
C95 C25 C101 C87 0.7(14) . . . . ?
C95 C53 C86 C87 0.6(11) . . . . ?
C95 C53 C86 N7 -179.6(6) . . . . ?
C99 C15 C58 C2 -1.5(10) . . . . ?
C99 C15 C58 N7 176.9(6) . . . . ?
C99 C49 C69 C2 -2.1(12) . . . . ?
C101 C25 C95 C53 -1.8(13) . . . . ?
C102 C43 C77 C59 -173.8(6) . . . . ?
C102 C76 N5 C64 108.2(7) . . . . ?
C102 C76 N5 C82 -71.8(8) . . . . ?
N3 C14 C28 C36 179.2(5) . . . . ?
N3 C14 C28 N10 0.3(7) . . . . ?
N5 C64 C73 C21 178.6(6) . . . . ?
N5 C64 C73 C63 -0.8(7) . . . . ?
N5 C76 C102 C43 -63.3(8) . . . . ?
N5 C82 C89 C3 -179.6(7) . . . . ?
N7 C86 C87 C101 178.5(7) . . . . ?
N10 C28 C36 C35 -177.2(6) . . . . ?
N10 C28 C36 C84 0.6(9) . . . . ?
O1 C32 C60 C30 178.8(6) . . . . ?
O1 C32 C90 C88 -179.0(6) . . . . ?
O1 C57 C59 C77 173.8(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.91(3)
2 0.09(3)

_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_cu_cz_ccbt_273k_4_0m_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2222364'
loop_
_audit_author_name
_audit_author_address
'chengjian li' ZJUT
_audit_update_record             
;
2022-11-26 deposited with the CCDC.	2023-11-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            CzC6BT-b
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C51 H41 N5 O S'
_chemical_formula_weight         771.95

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

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

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

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

_cell_length_a                   10.2793(16)
_cell_length_b                   13.021(4)
_cell_length_c                   17.828(5)
_cell_angle_alpha                102.094(13)
_cell_angle_beta                 99.856(13)
_cell_angle_gamma                105.936(12)
_cell_volume                     2176.1(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    271(2)
_cell_measurement_reflns_used    5678
_cell_measurement_theta_min      2.62
_cell_measurement_theta_max      56.73

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_F_000             812
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.988
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6474
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      271(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            62579
_diffrn_reflns_av_unetI/netI     0.0618
_diffrn_reflns_av_R_equivalents  0.1245
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.613
_diffrn_reflns_theta_max         68.379
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7983
_reflns_number_gt                4607
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1014P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7983
_refine_ls_number_parameters     523
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1103
_refine_ls_R_factor_gt           0.0612
_refine_ls_wR_factor_ref         0.1855
_refine_ls_wR_factor_gt          0.1542
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.88148(8) 0.43008(7) 0.66375(5) 0.0579(2) Uani 1 1 d . . . . .
O1 O -0.14605(19) 0.07230(17) 0.57298(12) 0.0581(6) Uani 1 1 d . . . . .
N4 N 0.9937(2) 0.3948(2) 0.71903(14) 0.0500(6) Uani 1 1 d . . . . .
N3 N 0.7367(2) 0.3424(2) 0.66429(14) 0.0504(6) Uani 1 1 d . . . . .
N5 N 1.5559(2) 0.3595(2) 0.93086(14) 0.0537(6) Uani 1 1 d . . . . .
N1 N -0.6810(3) 0.3211(2) 0.41663(16) 0.0558(7) Uani 1 1 d . . . . .
C30 C 0.9182(3) 0.3093(2) 0.74188(16) 0.0435(7) Uani 1 1 d . . . . .
C26 C 0.4080(3) 0.1023(2) 0.70531(16) 0.0440(7) Uani 1 1 d . . . . .
C29 C 0.7710(3) 0.2792(2) 0.71069(16) 0.0440(7) Uani 1 1 d . . . . .
C28 C 0.6725(3) 0.1930(2) 0.72925(17) 0.0474(7) Uani 1 1 d . . . . .
C31 C 0.9734(3) 0.2534(2) 0.79463(16) 0.0470(7) Uani 1 1 d . . . . .
C22 C 0.2639(3) 0.0907(2) 0.66568(16) 0.0437(7) Uani 1 1 d . . . . .
C27 C 0.5249(3) 0.1697(2) 0.69412(17) 0.0487(7) Uani 1 1 d . . . . .
H27 H 0.508106 0.208374 0.657177 0.058 Uiso 1 1 calc R U . . .
C35 C 1.2231(3) 0.3085(2) 0.78602(16) 0.0481(7) Uani 1 1 d . . . . .
H35 H 1.194096 0.309601 0.733926 0.058 Uiso 1 1 calc R U . . .
C34 C 1.1240(3) 0.2835(2) 0.82969(16) 0.0476(7) Uani 1 1 d . . . . .
C21 C 0.2356(3) 0.1439(2) 0.60799(17) 0.0483(7) Uani 1 1 d . . . . .
H21 H 0.309198 0.184214 0.591071 0.058 Uiso 1 1 calc R U . . .
C20 C 0.1012(3) 0.1388(2) 0.57494(17) 0.0501(7) Uani 1 1 d . . . . .
H20 H 0.085627 0.174886 0.536124 0.060 Uiso 1 1 calc R U . . .
C19 C -0.0102(3) 0.0802(2) 0.59937(17) 0.0483(7) Uani 1 1 d . . . . .
C36 C 1.3635(3) 0.3316(2) 0.81842(17) 0.0490(7) Uani 1 1 d . . . . .
H36 H 1.426533 0.346094 0.787220 0.059 Uiso 1 1 calc R U . . .
C37 C 1.4128(3) 0.3337(2) 0.89664(17) 0.0474(7) Uani 1 1 d . . . . .
C12 C -0.6518(3) 0.3685(2) 0.4970(2) 0.0530(8) Uani 1 1 d . . . . .
C23 C 0.1495(3) 0.0283(2) 0.68762(18) 0.0542(8) Uani 1 1 d . . . . .
H23 H 0.164359 -0.010070 0.725037 0.065 Uiso 1 1 calc R U . . .
C39 C 1.1735(3) 0.2836(2) 0.90756(18) 0.0531(8) Uani 1 1 d . . . . .
H39 H 1.110132 0.265671 0.938064 0.064 Uiso 1 1 calc R U . . .
C38 C 1.3139(3) 0.3096(2) 0.94050(17) 0.0530(8) Uani 1 1 d . . . . .
H38 H 1.343352 0.311043 0.993144 0.064 Uiso 1 1 calc R U . . .
C40 C 1.6616(3) 0.4311(3) 0.90733(17) 0.0539(8) Uani 1 1 d . . . . .
C17 C -0.3334(3) 0.1056(3) 0.49580(18) 0.0531(7) Uani 1 1 d . . . . .
H17A H -0.364768 0.126914 0.543265 0.064 Uiso 1 1 calc R U . . .
H17B H -0.375973 0.026039 0.473920 0.064 Uiso 1 1 calc R U . . .
C46 C 1.5953(3) 0.3255(3) 1.00052(18) 0.0534(8) Uani 1 1 d . . . . .
C25 C 0.4181(3) 0.0383(3) 0.7616(2) 0.0601(8) Uani 1 1 d . . . . .
C33 C 0.7308(3) 0.1416(3) 0.77968(19) 0.0579(8) Uani 1 1 d . . . . .
H33 H 0.671658 0.084388 0.793528 0.069 Uiso 1 1 calc R U . . .
C7 C -0.7702(3) 0.3914(3) 0.5164(2) 0.0561(8) Uani 1 1 d . . . . .
C32 C 0.8756(3) 0.1713(3) 0.81124(19) 0.0588(9) Uani 1 1 d . . . . .
H32 H 0.906639 0.133198 0.845309 0.071 Uiso 1 1 calc R U . . .
C47 C 1.6765(3) 0.4022(3) 1.06992(18) 0.0556(8) Uani 1 1 d . . . . .
H47 H 1.709369 0.476857 1.071512 0.067 Uiso 1 1 calc R U . . .
C18 C -0.1774(3) 0.1328(3) 0.51788(18) 0.0545(8) Uani 1 1 d . . . . .
H18A H -0.143902 0.111543 0.471249 0.065 Uiso 1 1 calc R U . . .
H18B H -0.132839 0.211872 0.541715 0.065 Uiso 1 1 calc R U . . .
C13 C -0.5829(3) 0.2958(3) 0.3709(2) 0.0603(8) Uani 1 1 d . . . . .
H13A H -0.488739 0.336336 0.402500 0.072 Uiso 1 1 calc R U . . .
H13B H -0.595570 0.322688 0.324243 0.072 Uiso 1 1 calc R U . . .
C6 C -0.8178(3) 0.3120(3) 0.3834(2) 0.0574(8) Uani 1 1 d . . . . .
C24 C 0.0151(3) 0.0226(3) 0.65487(19) 0.0574(8) Uani 1 1 d . . . . .
H24 H -0.059266 -0.020056 0.669985 0.069 Uiso 1 1 calc R U . . .
C1 C -0.8765(3) 0.3546(3) 0.4435(2) 0.0593(9) Uani 1 1 d . . . . .
C16 C -0.3832(3) 0.1632(3) 0.4362(2) 0.0585(8) Uani 1 1 d . . . . .
H16A H -0.346108 0.146582 0.390210 0.070 Uiso 1 1 calc R U . . .
H16B H -0.346906 0.242856 0.459523 0.070 Uiso 1 1 calc R U . . .
C11 C -0.5304(3) 0.3922(3) 0.5559(2) 0.0589(8) Uani 1 1 d . . . . .
H11 H -0.452263 0.377037 0.543348 0.071 Uiso 1 1 calc R U . . .
N2 N 0.4222(3) -0.0132(3) 0.8056(2) 0.0951(12) Uani 1 1 d . . . . .
C41 C 1.6406(3) 0.5158(3) 0.87610(19) 0.0631(9) Uani 1 1 d . . . . .
H41 H 1.553699 0.526017 0.869296 0.076 Uiso 1 1 calc R U . . .
C15 C -0.5434(3) 0.1272(3) 0.4096(2) 0.0613(9) Uani 1 1 d . . . . .
H15A H -0.579647 0.046833 0.391540 0.074 Uiso 1 1 calc R U . . .
H15B H -0.579264 0.150323 0.454969 0.074 Uiso 1 1 calc R U . . .
C10 C -0.5296(4) 0.4381(3) 0.6323(2) 0.0649(9) Uani 1 1 d . . . . .
H10 H -0.449728 0.453452 0.671916 0.078 Uiso 1 1 calc R U . . .
C8 C -0.7659(4) 0.4392(3) 0.5944(2) 0.0690(10) Uani 1 1 d . . . . .
H8 H -0.843210 0.455322 0.607426 0.083 Uiso 1 1 calc R U . . .
C45 C 1.7938(3) 0.4187(3) 0.91704(19) 0.0666(9) Uani 1 1 d . . . . .
H45 H 1.810057 0.361552 0.936941 0.080 Uiso 1 1 calc R U . . .
C5 C -0.8925(4) 0.2697(3) 0.3057(2) 0.0686(9) Uani 1 1 d . . . . .
H5 H -0.852546 0.242315 0.266226 0.082 Uiso 1 1 calc R U . . .
C14 C -0.5971(3) 0.1736(3) 0.3448(2) 0.0649(9) Uani 1 1 d . . . . .
H14A H -0.694777 0.131507 0.321670 0.078 Uiso 1 1 calc R U . . .
H14B H -0.547222 0.163022 0.303798 0.078 Uiso 1 1 calc R U . . .
C48 C 1.7094(3) 0.3682(3) 1.1377(2) 0.0697(10) Uani 1 1 d . . . . .
H48 H 1.766389 0.419840 1.184102 0.084 Uiso 1 1 calc R U . . .
C4 C -1.0303(4) 0.2692(3) 0.2882(3) 0.0795(12) Uani 1 1 d . . . . .
H4 H -1.083040 0.240528 0.236165 0.095 Uiso 1 1 calc R U . . .
C2 C -1.0158(3) 0.3529(3) 0.4239(2) 0.0727(11) Uani 1 1 d . . . . .
H2 H -1.056698 0.380247 0.462866 0.087 Uiso 1 1 calc R U . . .
C3 C -1.0905(4) 0.3105(3) 0.3465(3) 0.0776(11) Uani 1 1 d . . . . .
H3 H -1.182483 0.309470 0.333014 0.093 Uiso 1 1 calc R U . . .
C9 C -0.6453(4) 0.4628(3) 0.6530(2) 0.0710(10) Uani 1 1 d . . . . .
H9 H -0.641449 0.494693 0.705426 0.085 Uiso 1 1 calc R U . . .
C44 C 1.9002(4) 0.4902(4) 0.8974(2) 0.0827(12) Uani 1 1 d . . . . .
H44 H 1.988198 0.482031 0.905729 0.099 Uiso 1 1 calc R U . . .
C42 C 1.7479(4) 0.5851(4) 0.8550(2) 0.0842(12) Uani 1 1 d . . . . .
H42 H 1.732173 0.640793 0.833144 0.101 Uiso 1 1 calc R U . . .
C51 C 1.5476(4) 0.2139(3) 0.9983(2) 0.0828(12) Uani 1 1 d . . . . .
H51 H 1.496006 0.161210 0.951134 0.099 Uiso 1 1 calc R U . . .
C49 C 1.6581(4) 0.2590(4) 1.1359(2) 0.0888(13) Uani 1 1 d . . . . .
H49 H 1.677667 0.236547 1.181581 0.107 Uiso 1 1 calc R U . . .
C43 C 1.8789(4) 0.5724(4) 0.8661(2) 0.0918(13) Uani 1 1 d . . . . .
H43 H 1.951201 0.619526 0.852324 0.110 Uiso 1 1 calc R U . . .
C50 C 1.5772(4) 0.1819(3) 1.0664(3) 0.1005(16) Uani 1 1 d . . . . .
H50 H 1.542282 0.107693 1.065513 0.121 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 N3 1.611(2) . ?
S1 N4 1.614(2) . ?
O1 C19 1.363(3) . ?
O1 C18 1.430(3) . ?
N4 C30 1.354(3) . ?
N3 C29 1.353(3) . ?
N5 C37 1.408(3) . ?
N5 C40 1.410(4) . ?
N5 C46 1.435(3) . ?
N1 C12 1.380(4) . ?
N1 C6 1.392(3) . ?
N1 C13 1.463(4) . ?
C30 C29 1.431(3) . ?
C30 C31 1.437(4) . ?
C26 C27 1.354(4) . ?
C26 C25 1.439(4) . ?
C26 C22 1.479(4) . ?
C29 C28 1.429(4) . ?
C28 C33 1.380(4) . ?
C28 C27 1.458(4) . ?
C31 C32 1.373(4) . ?
C31 C34 1.475(4) . ?
C22 C21 1.389(4) . ?
C22 C23 1.401(4) . ?
C27 H27 0.9300 . ?
C35 C36 1.382(4) . ?
C35 C34 1.395(4) . ?
C35 H35 0.9300 . ?
C34 C39 1.394(4) . ?
C21 C20 1.384(4) . ?
C21 H21 0.9300 . ?
C20 C19 1.382(4) . ?
C20 H20 0.9300 . ?
C19 C24 1.393(4) . ?
C36 C37 1.391(4) . ?
C36 H36 0.9300 . ?
C37 C38 1.394(4) . ?
C12 C11 1.400(4) . ?
C12 C7 1.411(4) . ?
C23 C24 1.380(4) . ?
C23 H23 0.9300 . ?
C39 C38 1.379(4) . ?
C39 H39 0.9300 . ?
C38 H38 0.9300 . ?
C40 C41 1.386(4) . ?
C40 C45 1.399(4) . ?
C17 C18 1.505(4) . ?
C17 C16 1.521(4) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C46 C47 1.377(4) . ?
C46 C51 1.389(4) . ?
C25 N2 1.137(4) . ?
C33 C32 1.409(4) . ?
C33 H33 0.9300 . ?
C7 C8 1.387(5) . ?
C7 C1 1.441(4) . ?
C32 H32 0.9300 . ?
C47 C48 1.391(4) . ?
C47 H47 0.9300 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C13 C14 1.519(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C6 C5 1.377(5) . ?
C6 C1 1.406(5) . ?
C24 H24 0.9300 . ?
C1 C2 1.408(4) . ?
C16 C15 1.541(4) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C11 C10 1.366(5) . ?
C11 H11 0.9300 . ?
C41 C42 1.383(5) . ?
C41 H41 0.9300 . ?
C15 C14 1.504(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C10 C9 1.401(5) . ?
C10 H10 0.9300 . ?
C8 C9 1.391(5) . ?
C8 H8 0.9300 . ?
C45 C44 1.376(5) . ?
C45 H45 0.9300 . ?
C5 C4 1.396(5) . ?
C5 H5 0.9300 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C48 C49 1.366(5) . ?
C48 H48 0.9300 . ?
C4 C3 1.386(5) . ?
C4 H4 0.9300 . ?
C2 C3 1.372(5) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C9 H9 0.9300 . ?
C44 C43 1.357(6) . ?
C44 H44 0.9300 . ?
C42 C43 1.388(5) . ?
C42 H42 0.9300 . ?
C51 C50 1.376(5) . ?
C51 H51 0.9300 . ?
C49 C50 1.379(6) . ?
C49 H49 0.9300 . ?
C43 H43 0.9300 . ?
C50 H50 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
N3 S1 N4 101.62(12) . . ?
C19 O1 C18 118.2(2) . . ?
C30 N4 S1 105.75(18) . . ?
C29 N3 S1 106.15(18) . . ?
C37 N5 C40 123.0(2) . . ?
C37 N5 C46 118.4(2) . . ?
C40 N5 C46 117.9(2) . . ?
C12 N1 C6 108.5(3) . . ?
C12 N1 C13 127.0(3) . . ?
C6 N1 C13 124.2(3) . . ?
N4 C30 C29 113.5(2) . . ?
N4 C30 C31 125.8(2) . . ?
C29 C30 C31 120.6(2) . . ?
C27 C26 C25 120.1(3) . . ?
C27 C26 C22 124.9(2) . . ?
C25 C26 C22 114.9(2) . . ?
N3 C29 C28 124.5(2) . . ?
N3 C29 C30 113.0(2) . . ?
C28 C29 C30 122.5(2) . . ?
C33 C28 C29 114.6(2) . . ?
C33 C28 C27 127.7(3) . . ?
C29 C28 C27 117.7(2) . . ?
C32 C31 C30 115.2(2) . . ?
C32 C31 C34 122.4(2) . . ?
C30 C31 C34 122.4(3) . . ?
C21 C22 C23 117.0(2) . . ?
C21 C22 C26 122.2(2) . . ?
C23 C22 C26 120.7(2) . . ?
C26 C27 C28 131.9(3) . . ?
C26 C27 H27 114.0 . . ?
C28 C27 H27 114.0 . . ?
C36 C35 C34 121.5(3) . . ?
C36 C35 H35 119.3 . . ?
C34 C35 H35 119.3 . . ?
C39 C34 C35 116.8(3) . . ?
C39 C34 C31 121.1(3) . . ?
C35 C34 C31 122.0(2) . . ?
C20 C21 C22 122.0(3) . . ?
C20 C21 H21 119.0 . . ?
C22 C21 H21 119.0 . . ?
C19 C20 C21 120.3(3) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
O1 C19 C20 125.5(2) . . ?
O1 C19 C24 115.8(3) . . ?
C20 C19 C24 118.8(3) . . ?
C35 C36 C37 121.6(3) . . ?
C35 C36 H36 119.2 . . ?
C37 C36 H36 119.2 . . ?
C36 C37 C38 117.0(3) . . ?
C36 C37 N5 122.1(3) . . ?
C38 C37 N5 120.9(2) . . ?
N1 C12 C11 130.1(3) . . ?
N1 C12 C7 109.3(3) . . ?
C11 C12 C7 120.6(3) . . ?
C24 C23 C22 121.4(3) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C38 C39 C34 121.6(3) . . ?
C38 C39 H39 119.2 . . ?
C34 C39 H39 119.2 . . ?
C39 C38 C37 121.5(3) . . ?
C39 C38 H38 119.3 . . ?
C37 C38 H38 119.3 . . ?
C41 C40 C45 118.1(3) . . ?
C41 C40 N5 122.3(3) . . ?
C45 C40 N5 119.5(3) . . ?
C18 C17 C16 113.4(3) . . ?
C18 C17 H17A 108.9 . . ?
C16 C17 H17A 108.9 . . ?
C18 C17 H17B 108.9 . . ?
C16 C17 H17B 108.9 . . ?
H17A C17 H17B 107.7 . . ?
C47 C46 C51 119.7(3) . . ?
C47 C46 N5 120.9(3) . . ?
C51 C46 N5 119.4(3) . . ?
N2 C25 C26 178.1(3) . . ?
C28 C33 C32 123.3(3) . . ?
C28 C33 H33 118.4 . . ?
C32 C33 H33 118.4 . . ?
C8 C7 C12 119.8(3) . . ?
C8 C7 C1 133.7(3) . . ?
C12 C7 C1 106.5(3) . . ?
C31 C32 C33 123.8(3) . . ?
C31 C32 H32 118.1 . . ?
C33 C32 H32 118.1 . . ?
C46 C47 C48 120.1(3) . . ?
C46 C47 H47 119.9 . . ?
C48 C47 H47 119.9 . . ?
O1 C18 C17 107.3(2) . . ?
O1 C18 H18A 110.2 . . ?
C17 C18 H18A 110.2 . . ?
O1 C18 H18B 110.2 . . ?
C17 C18 H18B 110.2 . . ?
H18A C18 H18B 108.5 . . ?
N1 C13 C14 115.0(3) . . ?
N1 C13 H13A 108.5 . . ?
C14 C13 H13A 108.5 . . ?
N1 C13 H13B 108.5 . . ?
C14 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
C5 C6 N1 129.3(3) . . ?
C5 C6 C1 121.7(3) . . ?
N1 C6 C1 108.9(3) . . ?
C23 C24 C19 120.5(3) . . ?
C23 C24 H24 119.7 . . ?
C19 C24 H24 119.7 . . ?
C6 C1 C2 119.1(3) . . ?
C6 C1 C7 106.8(3) . . ?
C2 C1 C7 134.0(4) . . ?
C17 C16 C15 112.5(3) . . ?
C17 C16 H16A 109.1 . . ?
C15 C16 H16A 109.1 . . ?
C17 C16 H16B 109.1 . . ?
C15 C16 H16B 109.1 . . ?
H16A C16 H16B 107.8 . . ?
C10 C11 C12 118.4(3) . . ?
C10 C11 H11 120.8 . . ?
C12 C11 H11 120.8 . . ?
C42 C41 C40 120.4(3) . . ?
C42 C41 H41 119.8 . . ?
C40 C41 H41 119.8 . . ?
C14 C15 C16 114.2(3) . . ?
C14 C15 H15A 108.7 . . ?
C16 C15 H15A 108.7 . . ?
C14 C15 H15B 108.7 . . ?
C16 C15 H15B 108.7 . . ?
H15A C15 H15B 107.6 . . ?
C11 C10 C9 122.1(3) . . ?
C11 C10 H10 118.9 . . ?
C9 C10 H10 118.9 . . ?
C7 C8 C9 119.6(3) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C44 C45 C40 120.6(4) . . ?
C44 C45 H45 119.7 . . ?
C40 C45 H45 119.7 . . ?
C6 C5 C4 117.7(4) . . ?
C6 C5 H5 121.2 . . ?
C4 C5 H5 121.2 . . ?
C15 C14 C13 114.8(3) . . ?
C15 C14 H14A 108.6 . . ?
C13 C14 H14A 108.6 . . ?
C15 C14 H14B 108.6 . . ?
C13 C14 H14B 108.6 . . ?
H14A C14 H14B 107.5 . . ?
C49 C48 C47 119.9(3) . . ?
C49 C48 H48 120.0 . . ?
C47 C48 H48 120.0 . . ?
C3 C4 C5 121.6(4) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 H4 119.2 . . ?
C3 C2 C1 119.2(4) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C2 C3 C4 120.7(3) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C8 C9 C10 119.5(4) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
C43 C44 C45 121.2(4) . . ?
C43 C44 H44 119.4 . . ?
C45 C44 H44 119.4 . . ?
C41 C42 C43 120.6(4) . . ?
C41 C42 H42 119.7 . . ?
C43 C42 H42 119.7 . . ?
C50 C51 C46 119.5(3) . . ?
C50 C51 H51 120.2 . . ?
C46 C51 H51 120.2 . . ?
C48 C49 C50 120.0(3) . . ?
C48 C49 H49 120.0 . . ?
C50 C49 H49 120.0 . . ?
C44 C43 C42 119.1(4) . . ?
C44 C43 H43 120.4 . . ?
C42 C43 H43 120.4 . . ?
C51 C50 C49 120.6(4) . . ?
C51 C50 H50 119.7 . . ?
C49 C50 H50 119.7 . . ?

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
N3 S1 N4 C30 -0.6(2) . . . . ?
N4 S1 N3 C29 0.7(2) . . . . ?
S1 N4 C30 C29 0.3(3) . . . . ?
S1 N4 C30 C31 -177.3(2) . . . . ?
S1 N3 C29 C28 177.9(2) . . . . ?
S1 N3 C29 C30 -0.5(3) . . . . ?
N4 C30 C29 N3 0.2(4) . . . . ?
C31 C30 C29 N3 177.9(3) . . . . ?
N4 C30 C29 C28 -178.3(3) . . . . ?
C31 C30 C29 C28 -0.6(4) . . . . ?
N3 C29 C28 C33 -178.1(3) . . . . ?
C30 C29 C28 C33 0.2(4) . . . . ?
N3 C29 C28 C27 1.6(4) . . . . ?
C30 C29 C28 C27 179.9(3) . . . . ?
N4 C30 C31 C32 177.8(3) . . . . ?
C29 C30 C31 C32 0.3(4) . . . . ?
N4 C30 C31 C34 -1.0(5) . . . . ?
C29 C30 C31 C34 -178.5(3) . . . . ?
C27 C26 C22 C21 4.5(5) . . . . ?
C25 C26 C22 C21 -177.9(3) . . . . ?
C27 C26 C22 C23 -172.8(3) . . . . ?
C25 C26 C22 C23 4.8(4) . . . . ?
C25 C26 C27 C28 0.8(5) . . . . ?
C22 C26 C27 C28 178.2(3) . . . . ?
C33 C28 C27 C26 6.7(6) . . . . ?
C29 C28 C27 C26 -173.0(3) . . . . ?
C36 C35 C34 C39 0.3(4) . . . . ?
C36 C35 C34 C31 -177.0(3) . . . . ?
C32 C31 C34 C39 -37.2(4) . . . . ?
C30 C31 C34 C39 141.5(3) . . . . ?
C32 C31 C34 C35 140.0(3) . . . . ?
C30 C31 C34 C35 -41.3(4) . . . . ?
C23 C22 C21 C20 1.8(4) . . . . ?
C26 C22 C21 C20 -175.6(3) . . . . ?
C22 C21 C20 C19 0.5(5) . . . . ?
C18 O1 C19 C20 -2.8(4) . . . . ?
C18 O1 C19 C24 178.0(3) . . . . ?
C21 C20 C19 O1 177.8(3) . . . . ?
C21 C20 C19 C24 -3.0(5) . . . . ?
C34 C35 C36 C37 -1.6(5) . . . . ?
C35 C36 C37 C38 1.1(4) . . . . ?
C35 C36 C37 N5 -178.6(3) . . . . ?
C40 N5 C37 C36 30.0(4) . . . . ?
C46 N5 C37 C36 -159.8(3) . . . . ?
C40 N5 C37 C38 -149.6(3) . . . . ?
C46 N5 C37 C38 20.6(4) . . . . ?
C6 N1 C12 C11 178.3(3) . . . . ?
C13 N1 C12 C11 -8.4(5) . . . . ?
C6 N1 C12 C7 -0.5(3) . . . . ?
C13 N1 C12 C7 172.8(3) . . . . ?
C21 C22 C23 C24 -1.7(5) . . . . ?
C26 C22 C23 C24 175.7(3) . . . . ?
C35 C34 C39 C38 1.4(4) . . . . ?
C31 C34 C39 C38 178.8(3) . . . . ?
C34 C39 C38 C37 -2.0(5) . . . . ?
C36 C37 C38 C39 0.7(4) . . . . ?
N5 C37 C38 C39 -179.7(3) . . . . ?
C37 N5 C40 C41 28.1(5) . . . . ?
C46 N5 C40 C41 -142.2(3) . . . . ?
C37 N5 C40 C45 -153.3(3) . . . . ?
C46 N5 C40 C45 36.4(4) . . . . ?
C37 N5 C46 C47 -120.9(3) . . . . ?
C40 N5 C46 C47 49.8(4) . . . . ?
C37 N5 C46 C51 57.4(4) . . . . ?
C40 N5 C46 C51 -131.9(3) . . . . ?
C29 C28 C33 C32 0.5(5) . . . . ?
C27 C28 C33 C32 -179.2(3) . . . . ?
N1 C12 C7 C8 179.7(3) . . . . ?
C11 C12 C7 C8 0.8(4) . . . . ?
N1 C12 C7 C1 0.6(3) . . . . ?
C11 C12 C7 C1 -178.3(3) . . . . ?
C30 C31 C32 C33 0.3(5) . . . . ?
C34 C31 C32 C33 179.1(3) . . . . ?
C28 C33 C32 C31 -0.7(6) . . . . ?
C51 C46 C47 C48 -0.6(5) . . . . ?
N5 C46 C47 C48 177.6(3) . . . . ?
C19 O1 C18 C17 177.4(3) . . . . ?
C16 C17 C18 O1 -179.2(3) . . . . ?
C12 N1 C13 C14 105.5(3) . . . . ?
C6 N1 C13 C14 -82.2(3) . . . . ?
C12 N1 C6 C5 -179.7(3) . . . . ?
C13 N1 C6 C5 6.8(5) . . . . ?
C12 N1 C6 C1 0.2(3) . . . . ?
C13 N1 C6 C1 -173.3(3) . . . . ?
C22 C23 C24 C19 -0.7(5) . . . . ?
O1 C19 C24 C23 -177.6(3) . . . . ?
C20 C19 C24 C23 3.1(5) . . . . ?
C5 C6 C1 C2 0.6(5) . . . . ?
N1 C6 C1 C2 -179.3(3) . . . . ?
C5 C6 C1 C7 -179.9(3) . . . . ?
N1 C6 C1 C7 0.2(3) . . . . ?
C8 C7 C1 C6 -179.5(3) . . . . ?
C12 C7 C1 C6 -0.5(3) . . . . ?
C8 C7 C1 C2 -0.1(6) . . . . ?
C12 C7 C1 C2 178.9(3) . . . . ?
C18 C17 C16 C15 175.6(3) . . . . ?
N1 C12 C11 C10 -178.8(3) . . . . ?
C7 C12 C11 C10 -0.1(4) . . . . ?
C45 C40 C41 C42 0.3(5) . . . . ?
N5 C40 C41 C42 178.9(3) . . . . ?
C17 C16 C15 C14 -174.3(3) . . . . ?
C12 C11 C10 C9 -0.6(5) . . . . ?
C12 C7 C8 C9 -0.8(5) . . . . ?
C1 C7 C8 C9 178.1(3) . . . . ?
C41 C40 C45 C44 1.2(5) . . . . ?
N5 C40 C45 C44 -177.4(3) . . . . ?
N1 C6 C5 C4 179.2(3) . . . . ?
C1 C6 C5 C4 -0.6(5) . . . . ?
C16 C15 C14 C13 -74.3(4) . . . . ?
N1 C13 C14 C15 -73.7(4) . . . . ?
C46 C47 C48 C49 -1.8(5) . . . . ?
C6 C5 C4 C3 0.5(5) . . . . ?
C6 C1 C2 C3 -0.5(5) . . . . ?
C7 C1 C2 C3 -179.7(3) . . . . ?
C1 C2 C3 C4 0.3(5) . . . . ?
C5 C4 C3 C2 -0.3(6) . . . . ?
C7 C8 C9 C10 0.1(5) . . . . ?
C11 C10 C9 C8 0.6(5) . . . . ?
C40 C45 C44 C43 -1.9(6) . . . . ?
C40 C41 C42 C43 -1.2(6) . . . . ?
C47 C46 C51 C50 2.7(6) . . . . ?
N5 C46 C51 C50 -175.5(4) . . . . ?
C47 C48 C49 C50 2.0(6) . . . . ?
C45 C44 C43 C42 1.0(6) . . . . ?
C41 C42 C43 C44 0.6(6) . . . . ?
C46 C51 C50 C49 -2.5(7) . . . . ?
C48 C49 C50 C51 0.1(7) . . . . ?

_refine_diff_density_max         0.233
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.056




_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_cu_mpbm_b_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2225943'
loop_
_audit_author_name
_audit_author_address
'chengjian li'
;ZJUT
China
;
_audit_update_record             
;
2022-12-11 deposited with the CCDC.	2023-11-01 downloaded from the CCDC.
;
_audit_creation_date             2022-12-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            MPBM
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H24 N4 O S'
_chemical_formula_sum            'C34 H24 N4 O S'
_chemical_formula_weight         536.63
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.498(11)
_cell_length_b                   15.363(7)
_cell_length_c                   10.416(3)
_cell_angle_alpha                90
_cell_angle_beta                 106.58(3)
_cell_angle_gamma                90
_cell_volume                     2684(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4411
_cell_measurement_temperature    273.00
_cell_measurement_theta_max      61.28
_cell_measurement_theta_min      2.63
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.347
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5542
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1569 before and 0.0867 after correction.
The Ratio of minimum to maximum transmission is 0.7359.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1278
_diffrn_reflns_av_unetI/netI     0.1001
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            26569
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.447
_diffrn_reflns_theta_min         2.635
_diffrn_ambient_temperature      273.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2730
_reflns_number_total             4870
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.280
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         4870
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1464
_refine_ls_R_factor_gt           0.0884
_refine_ls_restrained_S_all      1.049
_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)+(0.1386P)²+1.2278P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2332
_refine_ls_wR_factor_ref         0.2741
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C10(H10), C12(H12), C16(H16), C26(H26), C30(H30), C32(H32), C17(H17),
 C9(H9), C19(H19), C5(H5), C11(H11), C23(H23), C3(H3), C25(H25), C27(H27),
 C7(H7), C29(H29), C15(H15), C31(H31), C33(H33)
2.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C)
;
_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 0.43604(8) 0.53327(7) 0.32450(14) 0.0624(5) Uani 1 1 d . . . . .
O1 O 0.0722(2) 0.7996(2) -0.4990(4) 0.0687(10) Uani 1 1 d . . . . .
N4 N 0.7919(2) 0.7313(2) 0.9364(4) 0.0531(10) Uani 1 1 d . . . . .
N3 N 0.4966(2) 0.5921(2) 0.4368(4) 0.0536(11) Uani 1 1 d . . . . .
N2 N 0.3987(2) 0.6054(2) 0.2115(4) 0.0565(11) Uani 1 1 d . . . . .
C1 C 0.5971(3) 0.7423(3) 0.5834(5) 0.0452(11) Uani 1 1 d . . . . .
C4 C 0.8135(3) 0.6489(3) 0.9990(5) 0.0490(11) Uani 1 1 d . . . . .
C6 C 0.4900(2) 0.6736(2) 0.3895(5) 0.0461(11) Uani 1 1 d . . . . .
C8 C 0.6464(3) 0.6690(3) 0.6146(5) 0.0482(11) Uani 1 1 d . . . . .
H8 H 0.636466 0.621475 0.557029 0.058 Uiso 1 1 calc R U . . .
C10 C 0.3563(3) 0.7643(3) 0.0647(5) 0.0564(13) Uani 1 1 d . . . . .
H10 H 0.349471 0.710777 0.021167 0.068 Uiso 1 1 calc R U . . .
C12 C 0.7095(3) 0.6663(3) 0.7292(5) 0.0490(12) Uani 1 1 d . . . . .
H12 H 0.741912 0.617169 0.746612 0.059 Uiso 1 1 calc R U . . .
C14 C 0.3099(3) 0.8289(3) -0.0048(5) 0.0499(12) Uani 1 1 d . . . . .
C16 C 0.6139(3) 0.8115(3) 0.6748(5) 0.0486(11) Uani 1 1 d . . . . .
H16 H 0.581874 0.860844 0.656939 0.058 Uiso 1 1 calc R U . . .
C18 C 0.8382(3) 0.8063(3) 0.9907(5) 0.0490(12) Uani 1 1 d . . . . .
C20 C 0.2499(3) 0.8191(3) -0.1355(5) 0.0517(12) Uani 1 1 d . . . . .
C22 C 0.4139(3) 0.7640(3) 0.1929(5) 0.0514(12) Uani 1 1 d . . . . .
C24 C 0.5338(3) 0.7485(3) 0.4569(5) 0.0469(11) Uani 1 1 d . . . . .
C26 C 0.8480(3) 0.8747(3) 0.9084(5) 0.0541(12) Uani 1 1 d . . . . .
H26 H 0.825125 0.870998 0.816304 0.065 Uiso 1 1 calc R U . . .
C28 C 0.7262(3) 0.7355(3) 0.8200(5) 0.0473(11) Uani 1 1 d . . . . .
C30 C 0.5129(3) 0.8255(3) 0.3875(5) 0.0562(13) Uani 1 1 d . . . . .
H30 H 0.538311 0.876076 0.426719 0.067 Uiso 1 1 calc R U . . .
C32 C 0.6766(3) 0.8085(3) 0.7903(5) 0.0493(12) Uani 1 1 d . . . . .
H32 H 0.685903 0.855536 0.849001 0.059 Uiso 1 1 calc R U . . .
C34 C 0.4327(3) 0.6817(2) 0.2612(5) 0.0464(11) Uani 1 1 d . . . . .
C17 C 0.8733(3) 0.8128(3) 1.1269(5) 0.0551(13) Uani 1 1 d . . . . .
H17 H 0.866923 0.768154 1.183268 0.066 Uiso 1 1 calc R U . . .
C9 C 0.1727(3) 0.7292(3) -0.3177(6) 0.0627(14) Uani 1 1 d . . . . .
H9 H 0.161919 0.674540 -0.357167 0.075 Uiso 1 1 calc R U . . .
C19 C 0.7563(3) 0.5947(3) 1.0218(5) 0.0591(13) Uani 1 1 d . . . . .
H19 H 0.703473 0.613041 0.998000 0.071 Uiso 1 1 calc R U . . .
C5 C 0.8924(3) 0.6219(3) 1.0367(5) 0.0586(13) Uani 1 1 d . . . . .
H5 H 0.931912 0.657902 1.022321 0.070 Uiso 1 1 calc R U . . .
C21 C 0.1310(3) 0.8018(3) -0.3809(5) 0.0566(13) Uani 1 1 d . . . . .
C11 C 0.4563(3) 0.8329(3) 0.2623(5) 0.0610(14) Uani 1 1 d . . . . .
H11 H 0.446787 0.887900 0.223733 0.073 Uiso 1 1 calc R U . . .
C23 C 0.2067(3) 0.8910(3) -0.2008(5) 0.0594(14) Uani 1 1 d . . . . .
H23 H 0.217581 0.945953 -0.162460 0.071 Uiso 1 1 calc R U . . .
C3 C 0.8908(3) 0.9470(3) 0.9621(5) 0.0584(13) Uani 1 1 d . . . . .
H3 H 0.895838 0.992566 0.906327 0.070 Uiso 1 1 calc R U . . .
C25 C 0.1483(3) 0.8818(3) -0.3212(6) 0.0659(15) Uani 1 1 d . . . . .
H25 H 0.120274 0.930485 -0.362423 0.079 Uiso 1 1 calc R U . . .
C13 C 0.3158(3) 0.9135(3) 0.0553(6) 0.0685(16) Uani 1 1 d . . . . .
C27 C 0.2301(3) 0.7386(3) -0.1966(6) 0.0628(14) Uani 1 1 d . . . . .
H27 H 0.256514 0.689293 -0.154233 0.075 Uiso 1 1 calc R U . . .
C7 C 0.9122(3) 0.5409(3) 1.0960(6) 0.0671(15) Uani 1 1 d . . . . .
H7 H 0.965180 0.523027 1.121680 0.081 Uiso 1 1 calc R U . . .
C29 C 0.9183(3) 0.8856(3) 1.1802(6) 0.0621(14) Uani 1 1 d . . . . .
H29 H 0.942684 0.888754 1.271948 0.075 Uiso 1 1 calc R U . . .
C15 C 0.9270(3) 0.9530(3) 1.0991(6) 0.0622(14) Uani 1 1 d . . . . .
H15 H 0.956740 1.001875 1.135284 0.075 Uiso 1 1 calc R U . . .
C31 C 0.8553(4) 0.4876(3) 1.1167(6) 0.0742(17) Uani 1 1 d . . . . .
H31 H 0.869446 0.433477 1.156234 0.089 Uiso 1 1 calc R U . . .
C2 C 0.0496(3) 0.7169(3) -0.5607(6) 0.0738(16) Uani 1 1 d . . . . .
H2A H 0.008608 0.724736 -0.643664 0.111 Uiso 1 1 calc R U . . .
H2B H 0.029785 0.680686 -0.502110 0.111 Uiso 1 1 calc R U . . .
H2C H 0.095044 0.689587 -0.577784 0.111 Uiso 1 1 calc R U . . .
C33 C 0.7754(4) 0.5134(3) 1.0793(6) 0.0709(16) Uani 1 1 d . . . . .
H33 H 0.736015 0.476782 1.092637 0.085 Uiso 1 1 calc R U . . .
N1 N 0.3191(4) 0.9806(3) 0.1014(7) 0.112(2) Uani 1 1 d . . . . .


_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 1.613(4) . ?
S1 N2 1.613(4) . ?
O1 C21 1.360(6) . ?
O1 C2 1.428(6) . ?
N4 C4 1.425(5) . ?
N4 C18 1.429(5) . ?
N4 C28 1.415(6) . ?
N3 C6 1.338(5) . ?
N2 C34 1.348(5) . ?
C1 C8 1.399(6) . ?
C1 C16 1.401(6) . ?
C1 C24 1.462(6) . ?
C4 C19 1.373(6) . ?
C4 C5 1.387(7) . ?
C6 C24 1.448(6) . ?
C6 C34 1.430(6) . ?
C8 H8 0.9300 . ?
C8 C12 1.376(6) . ?
C10 H10 0.9300 . ?
C10 C14 1.355(6) . ?
C10 C22 1.425(6) . ?
C12 H12 0.9300 . ?
C12 C28 1.398(6) . ?
C14 C20 1.470(6) . ?
C14 C13 1.434(6) . ?
C16 H16 0.9300 . ?
C16 C32 1.378(6) . ?
C18 C26 1.398(7) . ?
C18 C17 1.379(7) . ?
C20 C23 1.401(6) . ?
C20 C27 1.389(6) . ?
C22 C34 1.442(6) . ?
C22 C11 1.374(6) . ?
C24 C30 1.380(6) . ?
C26 H26 0.9300 . ?
C26 C3 1.367(6) . ?
C28 C32 1.398(6) . ?
C30 H30 0.9300 . ?
C30 C11 1.399(7) . ?
C32 H32 0.9300 . ?
C17 H17 0.9300 . ?
C17 C29 1.389(6) . ?
C9 H9 0.9300 . ?
C9 C21 1.391(6) . ?
C9 C27 1.378(7) . ?
C19 H19 0.9300 . ?
C19 C33 1.384(7) . ?
C5 H5 0.9300 . ?
C5 C7 1.388(7) . ?
C21 C25 1.371(7) . ?
C11 H11 0.9300 . ?
C23 H23 0.9300 . ?
C23 C25 1.381(7) . ?
C3 H3 0.9300 . ?
C3 C15 1.390(7) . ?
C25 H25 0.9300 . ?
C13 N1 1.132(6) . ?
C27 H27 0.9300 . ?
C7 H7 0.9300 . ?
C7 C31 1.353(8) . ?
C29 H29 0.9300 . ?
C29 C15 1.372(7) . ?
C15 H15 0.9300 . ?
C31 H31 0.9300 . ?
C31 C33 1.397(9) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C33 H33 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
N2 S1 N3 100.92(19) . . ?
C21 O1 C2 118.1(4) . . ?
C4 N4 C18 119.2(4) . . ?
C28 N4 C4 118.5(3) . . ?
C28 N4 C18 122.2(4) . . ?
C6 N3 S1 106.7(3) . . ?
C34 N2 S1 106.0(3) . . ?
C8 C1 C16 117.1(4) . . ?
C8 C1 C24 121.4(4) . . ?
C16 C1 C24 121.4(4) . . ?
C19 C4 N4 120.4(4) . . ?
C19 C4 C5 119.1(4) . . ?
C5 C4 N4 120.5(4) . . ?
N3 C6 C24 125.9(4) . . ?
N3 C6 C34 112.9(4) . . ?
C34 C6 C24 121.1(4) . . ?
C1 C8 H8 119.5 . . ?
C12 C8 C1 121.1(4) . . ?
C12 C8 H8 119.5 . . ?
C14 C10 H10 114.4 . . ?
C14 C10 C22 131.3(4) . . ?
C22 C10 H10 114.4 . . ?
C8 C12 H12 119.2 . . ?
C8 C12 C28 121.6(4) . . ?
C28 C12 H12 119.2 . . ?
C10 C14 C20 125.5(4) . . ?
C10 C14 C13 118.2(5) . . ?
C13 C14 C20 116.2(4) . . ?
C1 C16 H16 119.0 . . ?
C32 C16 C1 122.0(4) . . ?
C32 C16 H16 119.0 . . ?
C26 C18 N4 121.2(4) . . ?
C17 C18 N4 120.1(4) . . ?
C17 C18 C26 118.7(4) . . ?
C23 C20 C14 120.8(4) . . ?
C27 C20 C14 122.3(4) . . ?
C27 C20 C23 116.8(4) . . ?
C10 C22 C34 117.7(4) . . ?
C11 C22 C10 128.5(4) . . ?
C11 C22 C34 113.8(4) . . ?
C6 C24 C1 123.0(4) . . ?
C30 C24 C1 123.2(4) . . ?
C30 C24 C6 113.8(4) . . ?
C18 C26 H26 119.7 . . ?
C3 C26 C18 120.6(5) . . ?
C3 C26 H26 119.7 . . ?
C12 C28 N4 120.4(4) . . ?
C12 C28 C32 117.7(4) . . ?
C32 C28 N4 121.9(4) . . ?
C24 C30 H30 117.6 . . ?
C24 C30 C11 124.7(4) . . ?
C11 C30 H30 117.6 . . ?
C16 C32 C28 120.6(4) . . ?
C16 C32 H32 119.7 . . ?
C28 C32 H32 119.7 . . ?
N2 C34 C6 113.4(4) . . ?
N2 C34 C22 124.0(4) . . ?
C6 C34 C22 122.5(4) . . ?
C18 C17 H17 119.8 . . ?
C18 C17 C29 120.3(5) . . ?
C29 C17 H17 119.8 . . ?
C21 C9 H9 120.1 . . ?
C27 C9 H9 120.1 . . ?
C27 C9 C21 119.7(5) . . ?
C4 C19 H19 119.2 . . ?
C4 C19 C33 121.6(5) . . ?
C33 C19 H19 119.2 . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C7 119.7(5) . . ?
C7 C5 H5 120.2 . . ?
O1 C21 C9 124.5(5) . . ?
O1 C21 C25 116.4(4) . . ?
C25 C21 C9 119.1(5) . . ?
C22 C11 C30 124.1(4) . . ?
C22 C11 H11 118.0 . . ?
C30 C11 H11 118.0 . . ?
C20 C23 H23 119.4 . . ?
C25 C23 C20 121.2(4) . . ?
C25 C23 H23 119.4 . . ?
C26 C3 H3 119.7 . . ?
C26 C3 C15 120.7(5) . . ?
C15 C3 H3 119.7 . . ?
C21 C25 C23 121.0(4) . . ?
C21 C25 H25 119.5 . . ?
C23 C25 H25 119.5 . . ?
N1 C13 C14 178.8(6) . . ?
C20 C27 H27 118.9 . . ?
C9 C27 C20 122.3(4) . . ?
C9 C27 H27 118.9 . . ?
C5 C7 H7 119.6 . . ?
C31 C7 C5 120.8(5) . . ?
C31 C7 H7 119.6 . . ?
C17 C29 H29 119.6 . . ?
C15 C29 C17 120.8(5) . . ?
C15 C29 H29 119.6 . . ?
C3 C15 H15 120.5 . . ?
C29 C15 C3 119.0(4) . . ?
C29 C15 H15 120.5 . . ?
C7 C31 H31 119.7 . . ?
C7 C31 C33 120.5(5) . . ?
C33 C31 H31 119.7 . . ?
O1 C2 H2A 109.5 . . ?
O1 C2 H2B 109.5 . . ?
O1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C19 C33 C31 118.4(5) . . ?
C19 C33 H33 120.8 . . ?
C31 C33 H33 120.8 . . ?

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 N3 C6 C24 -179.7(4) . . . . ?
S1 N3 C6 C34 1.0(5) . . . . ?
S1 N2 C34 C6 2.0(5) . . . . ?
S1 N2 C34 C22 -178.1(4) . . . . ?
O1 C21 C25 C23 179.8(5) . . . . ?
N4 C4 C19 C33 178.3(5) . . . . ?
N4 C4 C5 C7 -179.2(5) . . . . ?
N4 C18 C26 C3 178.4(4) . . . . ?
N4 C18 C17 C29 -179.9(4) . . . . ?
N4 C28 C32 C16 178.7(4) . . . . ?
N3 S1 N2 C34 -1.3(4) . . . . ?
N3 C6 C24 C1 5.3(8) . . . . ?
N3 C6 C24 C30 -177.6(5) . . . . ?
N3 C6 C34 N2 -2.0(6) . . . . ?
N3 C6 C34 C22 178.1(5) . . . . ?
N2 S1 N3 C6 0.2(4) . . . . ?
C1 C8 C12 C28 1.1(7) . . . . ?
C1 C16 C32 C28 0.3(7) . . . . ?
C1 C24 C30 C11 175.8(5) . . . . ?
C4 N4 C18 C26 148.0(5) . . . . ?
C4 N4 C18 C17 -32.9(7) . . . . ?
C4 N4 C28 C12 -33.5(7) . . . . ?
C4 N4 C28 C32 147.5(5) . . . . ?
C4 C19 C33 C31 1.2(8) . . . . ?
C4 C5 C7 C31 0.4(8) . . . . ?
C6 C24 C30 C11 -1.3(8) . . . . ?
C8 C1 C16 C32 0.4(7) . . . . ?
C8 C1 C24 C6 32.6(7) . . . . ?
C8 C1 C24 C30 -144.2(5) . . . . ?
C8 C12 C28 N4 -179.4(4) . . . . ?
C8 C12 C28 C32 -0.3(7) . . . . ?
C10 C14 C20 C23 -178.0(5) . . . . ?
C10 C14 C20 C27 5.7(8) . . . . ?
C10 C22 C34 N2 -0.5(8) . . . . ?
C10 C22 C34 C6 179.4(5) . . . . ?
C10 C22 C11 C30 -178.8(5) . . . . ?
C12 C28 C32 C16 -0.4(7) . . . . ?
C14 C10 C22 C34 157.9(6) . . . . ?
C14 C10 C22 C11 -23.0(10) . . . . ?
C14 C20 C23 C25 -177.6(5) . . . . ?
C14 C20 C27 C9 178.6(5) . . . . ?
C16 C1 C8 C12 -1.1(7) . . . . ?
C16 C1 C24 C6 -151.3(5) . . . . ?
C16 C1 C24 C30 31.8(7) . . . . ?
C18 N4 C4 C19 135.0(5) . . . . ?
C18 N4 C4 C5 -45.6(7) . . . . ?
C18 N4 C28 C12 144.8(5) . . . . ?
C18 N4 C28 C32 -34.2(7) . . . . ?
C18 C26 C3 C15 1.5(8) . . . . ?
C18 C17 C29 C15 1.4(8) . . . . ?
C20 C23 C25 C21 -0.3(9) . . . . ?
C22 C10 C14 C20 -177.4(5) . . . . ?
C22 C10 C14 C13 -0.7(9) . . . . ?
C24 C1 C8 C12 175.1(4) . . . . ?
C24 C1 C16 C32 -175.8(5) . . . . ?
C24 C6 C34 N2 178.6(4) . . . . ?
C24 C6 C34 C22 -1.3(7) . . . . ?
C24 C30 C11 C22 0.4(9) . . . . ?
C26 C18 C17 C29 -0.7(7) . . . . ?
C26 C3 C15 C29 -0.8(8) . . . . ?
C28 N4 C4 C19 -46.7(7) . . . . ?
C28 N4 C4 C5 132.7(5) . . . . ?
C28 N4 C18 C26 -30.3(7) . . . . ?
C28 N4 C18 C17 148.8(5) . . . . ?
C34 C6 C24 C1 -175.4(4) . . . . ?
C34 C6 C24 C30 1.7(7) . . . . ?
C34 C22 C11 C30 0.2(8) . . . . ?
C17 C18 C26 C3 -0.7(7) . . . . ?
C17 C29 C15 C3 -0.6(8) . . . . ?
C9 C21 C25 C23 0.6(9) . . . . ?
C19 C4 C5 C7 0.3(8) . . . . ?
C5 C4 C19 C33 -1.1(8) . . . . ?
C5 C7 C31 C33 -0.2(9) . . . . ?
C21 C9 C27 C20 -1.8(9) . . . . ?
C11 C22 C34 N2 -179.6(5) . . . . ?
C11 C22 C34 C6 0.2(7) . . . . ?
C23 C20 C27 C9 2.1(8) . . . . ?
C13 C14 C20 C23 5.3(8) . . . . ?
C13 C14 C20 C27 -171.0(5) . . . . ?
C27 C20 C23 C25 -1.0(8) . . . . ?
C27 C9 C21 O1 -178.7(5) . . . . ?
C27 C9 C21 C25 0.4(9) . . . . ?
C7 C31 C33 C19 -0.6(9) . . . . ?
C2 O1 C21 C9 2.4(8) . . . . ?
C2 O1 C21 C25 -176.8(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
