# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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_123
_database_code_depnum_ccdc_archive 'CCDC 2371376'
loop_
_audit_author_name
_audit_author_address
'Honglei Li'
;USTC
China
;
_audit_update_record             
;
2024-07-17 deposited with the CCDC.	2024-10-15 downloaded from the CCDC.
;
_audit_creation_date             2023-07-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '2(C23 H24 N S2)'
_chemical_formula_sum            'C46 H48 N2 S4'
_chemical_formula_weight         757.10
_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'
S S 0.1246 0.1234 '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'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   6.9434(3)
_cell_length_b                   8.2926(4)
_cell_length_c                   34.5873(15)
_cell_angle_alpha                83.7430(10)
_cell_angle_beta                 86.7100(10)
_cell_angle_gamma                78.867(3)
_cell_volume                     1941.03(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9933
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      26.214
_cell_measurement_theta_min      2.299
_exptl_absorpt_coefficient_mu    0.281
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0899 before and 0.0400 after correction.
The Ratio of minimum to maximum transmission is 0.9041.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.005
_exptl_crystal_size_min          0.005
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            26470
_diffrn_reflns_theta_full        27.11
_diffrn_reflns_theta_max         27.11
_diffrn_reflns_theta_min         1.78
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.864
_diffrn_measured_fraction_theta_max 0.864
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_voltage           0.0
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         0
_reflns_number_gt                6616
_reflns_number_total             7415
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.558
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     590
_refine_ls_number_reflns         7415
_refine_ls_number_restraints     1384
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0517
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0833P)²+2.7134P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1503
_refine_ls_wR_factor_ref         0.1566
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_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
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C2, C01D, C3, C019, C01G, C01H, C01F, C4, C0, C015
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C018, C10, C9, C01E, C00C, C8, C016, C01C, C7, C6, C012, C5, C01A, C010
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
S02 \\sim C00Q \\sim C00U \\sim C00R \\sim C00T \\sim C00G \\sim C00S \\sim S04
\\sim C00V \\sim S04A \\sim H00T \\sim C00N \\sim C00P \\sim H00S \\sim C011
\\sim H00V \\sim C00X \\sim C007 \\sim H00N \\sim C00F \\sim C01B \\sim C1
\\sim H00X \\sim H007 \\sim C00A \\sim C010 \\sim H01N \\sim H01O \\sim H1A
\\sim H1B \\sim N006 \\sim C01A \\sim C00L \\sim C012 \\sim H00L \\sim C01C
\\sim C016 \\sim C01E \\sim C018: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
C00Y \\sim S01 \\sim C00H \\sim C00M \\sim C00C \\sim C00D \\sim C00E \\sim
C00O \\sim C00I \\sim C00K \\sim H00D \\sim H00E \\sim S03 \\sim C00W \\sim C
\\sim H00K \\sim C008 \\sim H00W \\sim C00Z \\sim C009 \\sim H008 \\sim C013
\\sim H00Z \\sim N005 \\sim H01T \\sim H01U \\sim C014 \\sim C00B \\sim H01V
\\sim H01W \\sim C017 \\sim H \\sim HA \\sim H00B \\sim C015 \\sim H01Z \\sim
HB \\sim C0 \\sim H01X \\sim H01Y \\sim C01D \\sim H0A \\sim H0B \\sim C2 \\sim
C019 \\sim H1 \\sim HD \\sim H2A \\sim H2B \\sim C3 \\sim H01 \\sim HC \\sim
C01G \\sim H3A \\sim H3B \\sim C01H \\sim C01F \\sim H3 \\sim HG \\sim H4 \\sim
HH \\sim C4 \\sim H2 \\sim HE \\sim HF \\sim H4A \\sim H4B \\sim H4C: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(C007) \\sim Ueq, Uanis(S02) \\sim Ueq, Uanis(C00Q) \\sim Ueq, Uanis(C00U)
\\sim Ueq, Uanis(C00R) \\sim Ueq, Uanis(C00T) \\sim Ueq, Uanis(C00S) \\sim Ueq,
Uanis(C00G) \\sim Ueq, Uanis(C00V) \\sim Ueq, Uanis(S04) \\sim Ueq, Uanis(C00N)
\\sim Ueq, Uanis(C00P) \\sim Ueq, Uanis(C00X) \\sim Ueq, Uanis(C011) \\sim Ueq,
Uanis(C00F) \\sim Ueq, Uanis(C01B) \\sim Ueq, Uanis(C00A) \\sim Ueq,
Uanis(C010) \\sim Ueq, Uanis(C01A) \\sim Ueq, Uanis(C012) \\sim Ueq,
Uanis(C01C) \\sim Ueq, Uanis(C016) \\sim Ueq, Uanis(C01E) \\sim Ueq,
Uanis(C018) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C00I) \\sim Ueq, Uanis(S01) \\sim Ueq, Uanis(C00H) \\sim Ueq, Uanis(C00M)
\\sim Ueq, Uanis(C00C) \\sim Ueq, Uanis(C00D) \\sim Ueq, Uanis(C00E) \\sim Ueq,
Uanis(C00O) \\sim Ueq, Uanis(C00K) \\sim Ueq, Uanis(C00W) \\sim Ueq, Uanis(S03)
\\sim Ueq, Uanis(C) \\sim Ueq, Uanis(C008) \\sim Ueq, Uanis(C00Z) \\sim Ueq,
Uanis(C00Y) \\sim Ueq, Uanis(C009) \\sim Ueq, Uanis(C013) \\sim Ueq,
Uanis(C014) \\sim Ueq, Uanis(C017) \\sim Ueq, Uanis(C015) \\sim Ueq,
Uanis(C01D) \\sim Ueq, Uanis(C019) \\sim Ueq, Uanis(C01G) \\sim Ueq,
Uanis(C01F) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(N005) \\sim Ueq, Uanis(C00B) \\sim Ueq, Uanis(N006) \\sim Ueq,
Uanis(C00L) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C01D) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C019) \\sim Ueq, Uanis(C01G)
\\sim Ueq, Uanis(C01H) \\sim Ueq, Uanis(C01F) \\sim Ueq, Uanis(C4) \\sim Ueq,
Uanis(C0) \\sim Ueq, Uanis(C015) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C2) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C018) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C01E)
\\sim Ueq, Uanis(C00C) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C016) \\sim Ueq,
Uanis(C01C) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C012)
\\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C01A) \\sim Ueq, Uanis(C010) \\sim Ueq:
with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Fixed Sof: S04(0.5) H01A(0.5) H01B(0.5) H01C(0.5) H01D(0.5) C012(0.5)
 H01E(0.5) H01F(0.5) C015(0.5) H01X(0.5) H01Y(0.5) C016(0.5) H01G(0.5)
 H01H(0.5) H01Z(0.5) H(0.5) HA(0.5) HB(0.5) C018(0.5) H01I(0.5) H01J(0.5)
 H01K(0.5) C019(0.5) H01(0.5) HC(0.5) C01A(0.5) H01L(0.5) H01M(0.5) C01B(0.5)
 H01N(0.5) H01O(0.5) C01C(0.5) H01P(0.5) H01Q(0.5) C01D(0.5) H1(0.5) HD(0.5)
 C01E(0.5) H01R(0.5) H01S(0.5) C01F(0.5) H2(0.5) HE(0.5) HF(0.5) C01G(0.5)
 H3(0.5) HG(0.5) S04A(0.5) C1(0.5) H1A(0.5) H1B(0.5) C0(0.5) H0A(0.5) H0B(0.5)
 C2(0.5) H2A(0.5) H2B(0.5) C3(0.5) H3A(0.5) H3B(0.5) C01H(0.5) H4(0.5) HH(0.5)
 C4(0.5) H4A(0.5) H4B(0.5) H4C(0.5) C5(0.5) H5A(0.5) H5B(0.5) C6(0.5) H6A(0.5)
 H6B(0.5) C7(0.5) H7A(0.5) H7B(0.5) C8(0.5) H8A(0.5) H8B(0.5) C9(0.5) H9A(0.5)
 H9B(0.5) C10(0.5) H10A(0.5) H10B(0.5) H10C(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C010(H01A,H01B), C010(H01C,H01D), C012(H01E,H01F), C013(H01T,H01U), C014(H01V,
 H01W), C015(H01X,H01Y), C016(H01G,H01H), C017(H01Z,H), C017(HA,HB), C019(H01,
 HC), C01A(H01L,H01M), C01B(H01N,H01O), C01C(H01P,H01Q), C01D(H1,HD), C01E(H01R,
 H01S), C01G(H3,HG), C1(H1A,H1B), C0(H0A,H0B), C2(H2A,H2B), C3(H3A,H3B),
 C01H(H4,HH), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B)
5.b Aromatic/amide H refined with riding coordinates:
 C007(H007), C008(H008), C00B(H00B), C00D(H00D), C00E(H00E), C00K(H00K),
 C00L(H00L), C00N(H00N), C00S(H00S), C00T(H00T), C00V(H00V), C00W(H00W),
 C00X(H00X), C00Z(H00Z)
5.c Idealised Me refined as rotating group:
 C018(H01I,H01J,H01K), C01F(H2,HE,HF), C4(H4A,H4B,H4C), C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S01 S 0.34432(8) 0.34605(7) 0.645018(15) 0.01563(15) Uani 1 1 d U . .
S02 S 0.19974(8) 0.02739(7) 0.365098(16) 0.01719(15) Uani 1 1 d U A .
S03 S 0.34481(9) 0.55990(9) 0.755769(16) 0.02390(17) Uani 1 1 d U . .
S04 S 0.1172(7) 0.0937(3) 0.23776(12) 0.0182(5) Uani 0.50 1 d PU A 1
N005 N 0.0037(3) 0.2198(2) 0.47549(5) 0.0143(4) Uani 1 1 d U . .
N006 N 0.5492(3) 0.2654(2) 0.52574(5) 0.0150(4) Uani 1 1 d U . .
C007 C 0.5012(3) 0.3416(3) 0.45738(7) 0.0163(4) Uani 1 1 d U . .
H007 H 0.5150 0.4487 0.4605 0.020 Uiso 1 1 calc RU . .
C008 C 0.0712(3) 0.1547(3) 0.54364(6) 0.0141(4) Uani 1 1 d U . .
H008 H 0.0779 0.0432 0.5411 0.017 Uiso 1 1 calc RU . .
C009 C 0.0300(3) 0.2717(3) 0.51143(6) 0.0131(4) Uani 1 1 d U . .
C00A C 0.5142(3) 0.2229(3) 0.48924(6) 0.0137(4) Uani 1 1 d U . .
C00B C -0.0303(3) 0.3317(3) 0.44578(6) 0.0141(4) Uani 1 1 d U . .
H00B H -0.0478 0.2956 0.4219 0.017 Uiso 1 1 calc RU . .
C00C C 0.0855(3) 0.3730(3) 0.58509(6) 0.0139(4) Uani 1 1 d U . .
C00D C -0.0022(4) 0.5209(3) 0.64739(7) 0.0200(5) Uani 1 1 d U . .
H00D H -0.1297 0.5717 0.6412 0.024 Uiso 1 1 calc RU . .
C00E C 0.0859(4) 0.5402(3) 0.68236(7) 0.0195(5) Uani 1 1 d U . .
H00E H 0.0217 0.6047 0.7013 0.023 Uiso 1 1 calc RU . .
C00F C 0.4913(3) 0.0608(3) 0.48400(6) 0.0132(4) Uani 1 1 d U . .
C00G C 0.4410(3) 0.1403(3) 0.41470(6) 0.0142(4) Uani 1 1 d U A .
C00H C 0.1192(3) 0.4205(3) 0.62383(6) 0.0149(4) Uani 1 1 d U . .
C00I C 0.0428(3) 0.4930(3) 0.55300(6) 0.0130(4) Uani 1 1 d U . .
C C 0.0182(3) 0.4404(3) 0.51623(6) 0.0125(4) Uani 1 1 d U . .
C00K C 0.1022(3) 0.2058(3) 0.57942(6) 0.0152(4) Uani 1 1 d U . .
H00K H 0.1351 0.1264 0.6003 0.018 Uiso 1 1 calc RU . .
C00L C 0.5648(3) 0.1512(3) 0.55502(6) 0.0146(4) Uani 1 1 d U . .
H00L H 0.5892 0.1816 0.5791 0.018 Uiso 1 1 calc RU . .
C00M C 0.2736(3) 0.4547(3) 0.68532(6) 0.0160(4) Uani 1 1 d U . .
C00N C 0.4672(3) 0.2996(3) 0.42080(7) 0.0163(4) Uani 1 1 d U . .
H00N H 0.4617 0.3796 0.3996 0.020 Uiso 1 1 calc RU . .
C00O C 0.4134(4) 0.4512(3) 0.71553(6) 0.0180(5) Uani 1 1 d U . .
C00P C 0.4525(3) 0.0188(3) 0.44678(6) 0.0134(4) Uani 1 1 d U . .
C00Q C 0.2375(4) 0.0637(3) 0.31523(6) 0.0176(5) Uani 1 1 d U A .
C00R C 0.1026(4) 0.0207(3) 0.28897(7) 0.0195(5) Uani 1 1 d U . .
C00S C 0.4878(4) 0.1664(3) 0.34063(7) 0.0212(5) Uani 1 1 d U A .
H00S H 0.5975 0.2160 0.3396 0.025 Uiso 1 1 calc RU . .
C00T C 0.3965(4) 0.1385(3) 0.30689(7) 0.0218(5) Uani 1 1 d U . .
H00T H 0.4403 0.1679 0.2817 0.026 Uiso 1 1 calc RU A .
C00U C 0.3989(3) 0.1134(3) 0.37475(6) 0.0160(4) Uani 1 1 d U . .
C00V C -0.0535(4) -0.0563(3) 0.29754(8) 0.0254(5) Uani 1 1 d U A .
H00V H -0.0902 -0.0927 0.3228 0.030 Uiso 1 1 calc RU . .
C00W C 0.6073(4) 0.3778(3) 0.71660(7) 0.0272(6) Uani 1 1 d U . .
H00W H 0.6716 0.3142 0.6975 0.033 Uiso 1 1 calc RU . .
C00X C -0.1550(4) -0.0758(3) 0.26436(8) 0.0271(6) Uani 1 1 d U . .
H00X H -0.2641 -0.1262 0.2658 0.032 Uiso 1 1 calc RU A .
C00Y C 0.5794(4) 0.5058(4) 0.77382(7) 0.0309(6) Uani 1 1 d U . .
C00Z C 0.7008(4) 0.4086(4) 0.74985(8) 0.0334(6) Uani 1 1 d U . .
H00Z H 0.8322 0.3663 0.7547 0.040 Uiso 1 1 calc RU . .
C010 C -0.3217(4) -0.0787(4) 0.18546(8) 0.0353(7) Uani 1 1 d U . .
H01A H -0.4264 -0.0511 0.2048 0.042 Uiso 0.50 1 calc PR B 1
H01B H -0.2691 -0.1962 0.1894 0.042 Uiso 0.50 1 calc PR B 1
H01C H -0.4142 0.0156 0.1938 0.042 Uiso 0.50 1 calc PR B 2
H01D H -0.3427 -0.1734 0.2031 0.042 Uiso 0.50 1 calc PR B 2
C011 C -0.0776(4) -0.0138(4) 0.23041(8) 0.0356(7) Uani 1 1 d U A .
C012 C -0.5713(13) -0.1029(8) 0.1368(3) 0.0233(15) Uani 0.50 1 d PU C 1
H01E H -0.6772 -0.0595 0.1546 0.028 Uiso 0.50 1 calc PR C 1
H01F H -0.5364 -0.2210 0.1439 0.028 Uiso 0.50 1 calc PR C 1
C013 C 0.6236(4) 0.5732(5) 0.81037(8) 0.0452(8) Uani 1 1 d U . .
H01T H 0.5413 0.5349 0.8317 0.054 Uiso 1 1 calc RU . .
H01U H 0.5894 0.6928 0.8069 0.054 Uiso 1 1 calc RU . .
C014 C 0.8396(5) 0.5225(6) 0.82153(9) 0.0499(9) Uani 1 1 d U D .
H01V H 0.8711 0.4039 0.8282 0.060 Uiso 1 1 calc RU . .
H01W H 0.9241 0.5507 0.7995 0.060 Uiso 1 1 calc RU . .
C015 C 1.0914(8) 0.5327(7) 0.87155(14) 0.0176(10) Uani 0.50 1 d PU D 1
H01X H 1.1893 0.5168 0.8505 0.021 Uiso 0.50 1 calc PRU D 1
H01Y H 1.0941 0.4300 0.8880 0.021 Uiso 0.50 1 calc PRU D 1
C016 C -0.8132(10) -0.1436(8) 0.08727(19) 0.0227(12) Uani 0.50 1 d PU C 1
H01G H -0.9206 -0.1028 0.1050 0.027 Uiso 0.50 1 calc PR C 1
H01H H -0.7786 -0.2621 0.0938 0.027 Uiso 0.50 1 calc PR C 1
C017 C 0.8764(5) 0.6113(7) 0.85633(10) 0.0617(11) Uani 1 1 d U . .
H01Z H 0.7784 0.5980 0.8770 0.074 Uiso 0.50 1 calc PRU D 1
H H 0.8673 0.7283 0.8485 0.074 Uiso 0.50 1 calc PRU D 1
HA H 0.8078 0.7249 0.8522 0.074 Uiso 0.50 1 calc PRU D 2
HB H 0.8159 0.5609 0.8793 0.074 Uiso 0.50 1 calc PRU D 2
C018 C -1.0488(11) -0.1830(9) 0.0367(2) 0.0320(15) Uani 0.50 1 d PU C 1
H01I H -1.0732 -0.1532 0.0096 0.048 Uiso 0.50 1 calc PR C 1
H01J H -1.1640 -0.1413 0.0520 0.048 Uiso 0.50 1 calc PR C 1
H01K H -1.0174 -0.3011 0.0417 0.048 Uiso 0.50 1 calc PR C 1
C019 C 1.3348(8) 0.5788(8) 0.92041(15) 0.0244(11) Uani 0.50 1 d PU D 1
H01 H 1.4412 0.5493 0.9015 0.029 Uiso 0.50 1 calc PRU D 1
HC H 1.3097 0.4825 0.9371 0.029 Uiso 0.50 1 calc PRU D 1
C01A C -0.4002(10) -0.0281(9) 0.14248(17) 0.0249(12) Uani 0.50 1 d PU C 1
H01L H -0.4368 0.0912 0.1381 0.030 Uiso 0.50 1 calc PR C 1
H01M H -0.2962 -0.0644 0.1237 0.030 Uiso 0.50 1 calc PR C 1
C01B C -0.1549(12) 0.0250(7) 0.1882(2) 0.0195(13) Uani 0.50 1 d PU A 1
H01N H -0.0491 -0.0057 0.1694 0.023 Uiso 0.50 1 calc PRU A 1
H01O H -0.2074 0.1421 0.1830 0.023 Uiso 0.50 1 calc PRU A 1
C01C C -0.6477(11) -0.0736(10) 0.0954(2) 0.0353(15) Uani 0.50 1 d PU C 1
H01P H -0.6817 0.0448 0.0887 0.042 Uiso 0.50 1 calc PR C 1
H01Q H -0.5397 -0.1152 0.0779 0.042 Uiso 0.50 1 calc PR C 1
C01D C 1.1170(9) 0.7083(9) 0.89981(17) 0.0320(12) Uani 0.50 1 d PU D 1
H1 H 1.1422 0.8058 0.8837 0.038 Uiso 0.50 1 calc PRU D 1
HD H 1.0104 0.7364 0.9187 0.038 Uiso 0.50 1 calc PRU D 1
C01E C -0.8907(13) -0.1147(11) 0.0468(2) 0.0426(17) Uani 0.50 1 d PU C 1
H01R H -0.9271 0.0039 0.0407 0.051 Uiso 0.50 1 calc PR C 1
H01S H -0.7810 -0.1522 0.0292 0.051 Uiso 0.50 1 calc PR C 1
C01F C 1.5716(11) 0.6260(12) 0.9695(2) 0.0490(18) Uani 0.50 1 d PU D 1
H2 H 1.5458 0.5161 0.9752 0.074 Uiso 0.50 1 calc PRU D 1
HE H 1.5985 0.6670 0.9932 0.074 Uiso 0.50 1 calc PRU D 1
HF H 1.6832 0.6243 0.9517 0.074 Uiso 0.50 1 calc PRU D 1
C01G C 1.3574(9) 0.7604(10) 0.94755(18) 0.0320(13) Uani 0.50 1 d PU D 1
H3 H 1.3871 0.8553 0.9310 0.038 Uiso 0.50 1 calc PRU D 1
HG H 1.2490 0.7922 0.9658 0.038 Uiso 0.50 1 calc PRU D 1
S04A S 0.1332(7) 0.0421(4) 0.24106(12) 0.0364(8) Uani 0.50 1 d PU A 2
C1 C -0.1312(16) -0.0515(15) 0.1925(3) 0.057(3) Uani 0.50 1 d PU A 2
H1A H -0.1061 0.0384 0.1736 0.069 Uiso 0.50 1 calc PRU A 2
H1B H -0.0389 -0.1493 0.1860 0.069 Uiso 0.50 1 calc PRU A 2
C0 C 1.0857(12) 0.6135(13) 0.8653(2) 0.0496(19) Uani 0.50 1 d PU D 2
H0A H 1.1684 0.5146 0.8567 0.059 Uiso 0.50 1 calc PRU D 2
H0B H 1.1254 0.7075 0.8499 0.059 Uiso 0.50 1 calc PRU D 2
C2 C 1.1245(8) 0.6221(8) 0.90635(16) 0.0243(11) Uani 0.50 1 d PU D 2
H2A H 1.1181 0.5161 0.9208 0.029 Uiso 0.50 1 calc PRU D 2
H2B H 1.0220 0.7040 0.9170 0.029 Uiso 0.50 1 calc PRU D 2
C3 C 1.3327(11) 0.6682(12) 0.9126(2) 0.0469(17) Uani 0.50 1 d PU D 2
H3A H 1.4367 0.5885 0.9016 0.056 Uiso 0.50 1 calc PRU D 2
H3B H 1.3387 0.7765 0.8994 0.056 Uiso 0.50 1 calc PRU D 2
C01H C 1.3613(11) 0.6680(11) 0.9555(2) 0.0419(15) Uani 0.50 1 d PU D 2
H4 H 1.3630 0.5583 0.9686 0.050 Uiso 0.50 1 calc PRU D 2
HH H 1.2545 0.7438 0.9669 0.050 Uiso 0.50 1 calc PRU D 2
C4 C 1.5711(11) 0.7253(12) 0.9605(3) 0.0503(19) Uani 0.50 1 d PU D 2
H4A H 1.6675 0.6306 0.9690 0.075 Uiso 0.50 1 calc PRU D 2
H4B H 1.5542 0.8040 0.9794 0.075 Uiso 0.50 1 calc PRU D 2
H4C H 1.6143 0.7749 0.9359 0.075 Uiso 0.50 1 calc PRU D 2
C5 C -0.3818(12) -0.1059(10) 0.1476(2) 0.0351(15) Uani 0.50 1 d PU C 2
H5A H -0.2734 -0.1832 0.1371 0.042 Uiso 0.50 1 calc PR C 2
H5B H -0.3848 -0.0019 0.1316 0.042 Uiso 0.50 1 calc PR C 2
C6 C -0.5582(15) -0.1626(11) 0.1387(3) 0.0356(19) Uani 0.50 1 d PU C 2
H6A H -0.5406 -0.2781 0.1489 0.043 Uiso 0.50 1 calc PR C 2
H6B H -0.6644 -0.1042 0.1543 0.043 Uiso 0.50 1 calc PR C 2
C7 C -0.6291(11) -0.1528(9) 0.10061(18) 0.0297(13) Uani 0.50 1 d PU C 2
H7A H -0.5210 -0.2076 0.0849 0.036 Uiso 0.50 1 calc PR C 2
H7B H -0.6510 -0.0368 0.0908 0.036 Uiso 0.50 1 calc PR C 2
C8 C -0.8063(13) -0.2155(11) 0.0911(2) 0.0408(18) Uani 0.50 1 d PU C 2
H8A H -0.7830 -0.3332 0.0992 0.049 Uiso 0.50 1 calc PR C 2
H8B H -0.9148 -0.1650 0.1074 0.049 Uiso 0.50 1 calc PR C 2
C9 C -0.8719(12) -0.1928(10) 0.0519(2) 0.0373(15) Uani 0.50 1 d PU C 2
H9A H -0.7622 -0.2390 0.0353 0.045 Uiso 0.50 1 calc PR C 2
H9B H -0.9021 -0.0750 0.0441 0.045 Uiso 0.50 1 calc PR C 2
C10 C -1.0478(15) -0.2651(14) 0.0430(3) 0.059(3) Uani 0.50 1 d PU C 2
H10A H -1.0847 -0.2286 0.0167 0.089 Uiso 0.50 1 calc PR C 2
H10B H -1.1558 -0.2288 0.0605 0.089 Uiso 0.50 1 calc PR C 2
H10C H -1.0140 -0.3835 0.0461 0.089 Uiso 0.50 1 calc PR 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
S01 C00H 1.738(2) . ?
S01 C00M 1.738(2) . ?
S02 C00Q 1.732(2) . ?
S02 C00U 1.737(2) . ?
S03 C00O 1.734(2) . ?
S03 C00Y 1.737(3) . ?
S04 C00R 1.812(4) . ?
S04 C011 1.801(5) . ?
N005 C009 1.392(3) . ?
N005 C00B 1.307(3) . ?
N006 C00A 1.393(3) . ?
N006 C00L 1.303(3) . ?
C007 H007 0.9300 . ?
C007 C00A 1.390(3) . ?
C007 C00N 1.393(3) . ?
C008 H008 0.9300 . ?
C008 C009 1.399(3) . ?
C008 C00K 1.392(3) . ?
C009 C 1.413(3) . ?
C00A C00F 1.416(3) . ?
C00B H00B 0.9300 . ?
C00B C00I 1.445(3) 2_566 ?
C00C C00H 1.481(3) . ?
C00C C00I 1.411(3) . ?
C00C C00K 1.403(3) . ?
C00D H00D 0.9300 . ?
C00D C00E 1.424(3) . ?
C00D C00H 1.366(3) . ?
C00E H00E 0.9300 . ?
C00E C00M 1.362(4) . ?
C00F C00F 1.408(4) 2_656 ?
C00F C00P 1.423(3) . ?
C00G C00N 1.407(3) . ?
C00G C00P 1.410(3) . ?
C00G C00U 1.478(3) . ?
C00I C00B 1.445(3) 2_566 ?
C00I C 1.418(3) . ?
C C 1.413(4) 2_566 ?
C00K H00K 0.9300 . ?
C00L H00L 0.9300 . ?
C00L C00P 1.446(3) 2_656 ?
C00M C00O 1.461(3) . ?
C00N H00N 0.9300 . ?
C00O C00W 1.367(4) . ?
C00P C00L 1.446(3) 2_656 ?
C00Q C00R 1.458(3) . ?
C00Q C00T 1.369(3) . ?
C00R C00V 1.364(3) . ?
C00R S04A 1.653(5) . ?
C00S H00S 0.9300 . ?
C00S C00T 1.421(3) . ?
C00S C00U 1.370(3) . ?
C00T H00T 0.9300 . ?
C00V H00V 0.9300 . ?
C00V C00X 1.420(3) . ?
C00W H00W 0.9300 . ?
C00W C00Z 1.422(3) . ?
C00X H00X 0.9300 . ?
C00X C011 1.355(4) . ?
C00Y C00Z 1.361(4) . ?
C00Y C013 1.506(4) . ?
C00Z H00Z 0.9300 . ?
C010 H01A 0.9700 . ?
C010 H01B 0.9700 . ?
C010 H01C 0.9700 . ?
C010 H01D 0.9700 . ?
C010 C01A 1.597(6) . ?
C010 C01B 1.583(8) . ?
C010 C1 1.423(10) . ?
C010 C5 1.451(7) . ?
C011 C01B 1.562(7) . ?
C011 S04A 1.689(5) . ?
C011 C1 1.466(9) . ?
C012 H01E 0.9700 . ?
C012 H01F 0.9700 . ?
C012 C01A 1.474(11) . ?
C012 C01C 1.535(11) . ?
C013 H01T 0.9700 . ?
C013 H01U 0.9700 . ?
C013 C014 1.537(4) . ?
C014 H01V 0.9700 . ?
C014 H01W 0.9700 . ?
C014 C017 1.535(4) . ?
C015 H01X 0.9700 . ?
C015 H01Y 0.9700 . ?
C015 C017 1.603(6) . ?
C015 C01D 1.881(8) . ?
C016 H01G 0.9700 . ?
C016 H01H 0.9700 . ?
C016 C01C 1.438(10) . ?
C016 C01E 1.507(10) . ?
C017 H01Z 0.9700 . ?
C017 H 0.9700 . ?
C017 HA 0.9700 . ?
C017 HB 0.9700 . ?
C017 C0 1.507(9) . ?
C018 H01I 0.9600 . ?
C018 H01J 0.9600 . ?
C018 H01K 0.9600 . ?
C018 C01E 1.405(10) . ?
C019 H01 0.9700 . ?
C019 HC 0.9700 . ?
C019 C01D 1.811(9) . ?
C019 C01G 1.895(9) . ?
C01A H01L 0.9700 . ?
C01A H01M 0.9700 . ?
C01B H01N 0.9700 . ?
C01B H01O 0.9700 . ?
C01C H01P 0.9700 . ?
C01C H01Q 0.9700 . ?
C01D H1 0.9700 . ?
C01D HD 0.9700 . ?
C01E H01R 0.9700 . ?
C01E H01S 0.9700 . ?
C01F H2 0.9600 . ?
C01F HE 0.9600 . ?
C01F HF 0.9600 . ?
C01F C01G 1.827(11) . ?
C01G H3 0.9700 . ?
C01G HG 0.9700 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C0 H0A 0.9700 . ?
C0 H0B 0.9700 . ?
C0 C2 1.474(9) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.597(9) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C01H 1.507(10) . ?
C01H H4 0.9700 . ?
C01H HH 0.9700 . ?
C01H C4 1.641(10) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.453(12) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.423(11) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.491(10) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.438(10) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.521(11) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?

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
C00M S01 C00H 92.10(11) . . ?
C00Q S02 C00U 92.61(11) . . ?
C00O S03 C00Y 92.28(12) . . ?
C011 S04 C00R 88.1(2) . . ?
C00B N005 C009 118.13(18) . . ?
C00L N006 C00A 118.46(18) . . ?
C00A C007 H007 120.1 . . ?
C00A C007 C00N 119.78(19) . . ?
C00N C007 H007 120.1 . . ?
C009 C008 H008 120.1 . . ?
C00K C008 H008 120.1 . . ?
C00K C008 C009 119.75(19) . . ?
N005 C009 C008 119.60(18) . . ?
N005 C009 C 121.57(19) . . ?
C008 C009 C 118.83(19) . . ?
N006 C00A C00F 121.15(19) . . ?
C007 C00A N006 119.58(18) . . ?
C007 C00A C00F 119.27(19) . . ?
N005 C00B H00B 117.4 . . ?
N005 C00B C00I 125.29(19) . 2_566 ?
C00I C00B H00B 117.4 2_566 . ?
C00I C00C C00H 121.21(19) . . ?
C00K C00C C00H 120.02(19) . . ?
C00K C00C C00I 118.73(19) . . ?
C00E C00D H00D 123.4 . . ?
C00H C00D H00D 123.4 . . ?
C00H C00D C00E 113.3(2) . . ?
C00D C00E H00E 123.3 . . ?
C00M C00E C00D 113.3(2) . . ?
C00M C00E H00E 123.3 . . ?
C00A C00F C00P 120.9(2) . . ?
C00F C00F C00A 119.5(2) 2_656 . ?
C00F C00F C00P 119.5(2) 2_656 . ?
C00N C00G C00P 118.54(19) . . ?
C00N C00G C00U 117.00(19) . . ?
C00P C00G C00U 124.44(18) . . ?
C00C C00H S01 119.51(17) . . ?
C00D C00H S01 110.56(16) . . ?
C00D C00H C00C 129.9(2) . . ?
C00C C00I C00B 124.63(19) . 2_566 ?
C00C C00I C 118.91(19) . . ?
C C00I C00B 116.40(19) . 2_566 ?
C009 C C00I 121.41(19) . . ?
C009 C C 119.5(2) . 2_566 ?
C C C00I 119.1(2) 2_566 . ?
C008 C00K C00C 122.3(2) . . ?
C008 C00K H00K 118.9 . . ?
C00C C00K H00K 118.9 . . ?
N006 C00L H00L 117.2 . . ?
N006 C00L C00P 125.5(2) . 2_656 ?
C00P C00L H00L 117.2 2_656 . ?
C00E C00M S01 110.73(16) . . ?
C00E C00M C00O 129.1(2) . . ?
C00O C00M S01 120.07(19) . . ?
C007 C00N C00G 122.4(2) . . ?
C007 C00N H00N 118.8 . . ?
C00G C00N H00N 118.8 . . ?
C00M C00O S03 120.46(19) . . ?
C00W C00O S03 110.50(17) . . ?
C00W C00O C00M 128.9(2) . . ?
C00F C00P C00L 115.79(19) . 2_656 ?
C00G C00P C00F 119.09(18) . . ?
C00G C00P C00L 125.07(19) . 2_656 ?
C00R C00Q S02 119.85(18) . . ?
C00T C00Q S02 110.47(17) . . ?
C00T C00Q C00R 129.6(2) . . ?
C00Q C00R S04 119.0(2) . . ?
C00Q C00R S04A 123.2(2) . . ?
C00V C00R S04 111.5(2) . . ?
C00V C00R C00Q 129.2(2) . . ?
C00V C00R S04A 107.3(2) . . ?
S04A C00R S04 13.09(19) . . ?
C00T C00S H00S 123.2 . . ?
C00U C00S H00S 123.2 . . ?
C00U C00S C00T 113.5(2) . . ?
C00Q C00T C00S 113.2(2) . . ?
C00Q C00T H00T 123.4 . . ?
C00S C00T H00T 123.4 . . ?
C00G C00U S02 121.88(16) . . ?
C00S C00U S02 110.13(17) . . ?
C00S C00U C00G 127.6(2) . . ?
C00R C00V H00V 123.1 . . ?
C00R C00V C00X 113.8(2) . . ?
C00X C00V H00V 123.1 . . ?
C00O C00W H00W 123.4 . . ?
C00O C00W C00Z 113.2(2) . . ?
C00Z C00W H00W 123.4 . . ?
C00V C00X H00X 123.2 . . ?
C011 C00X C00V 113.5(2) . . ?
C011 C00X H00X 123.2 . . ?
C00Z C00Y S03 110.53(19) . . ?
C00Z C00Y C013 129.8(3) . . ?
C013 C00Y S03 119.6(2) . . ?
C00W C00Z H00Z 123.3 . . ?
C00Y C00Z C00W 113.5(3) . . ?
C00Y C00Z H00Z 123.3 . . ?
H01A C010 H01B 108.9 . . ?
H01A C010 H01C 39.3 . . ?
H01A C010 H01D 67.2 . . ?
H01B C010 H01C 148.2 . . ?
H01B C010 H01D 41.7 . . ?
H01C C010 H01D 106.5 . . ?
C01A C010 H01A 110.8 . . ?
C01A C010 H01B 110.8 . . ?
C01A C010 H01C 88.2 . . ?
C01A C010 H01D 127.3 . . ?
C01B C010 H01A 110.8 . . ?
C01B C010 H01B 110.8 . . ?
C01B C010 H01C 87.2 . . ?
C01B C010 H01D 125.7 . . ?
C01B C010 C01A 104.8(4) . . ?
C1 C010 H01A 118.5 . . ?
C1 C010 H01B 87.6 . . ?
C1 C010 H01C 106.5 . . ?
C1 C010 H01D 106.5 . . ?
C1 C010 C01A 117.5(6) . . ?
C1 C010 C01B 23.3(5) . . ?
C1 C010 C5 123.5(5) . . ?
C5 C010 H01A 116.2 . . ?
C5 C010 H01B 87.7 . . ?
C5 C010 H01C 106.5 . . ?
C5 C010 H01D 106.5 . . ?
C5 C010 C01A 23.6(3) . . ?
C5 C010 C01B 119.7(4) . . ?
C00X C011 S04 112.4(2) . . ?
C00X C011 C01B 132.8(4) . . ?
C00X C011 S04A 106.8(2) . . ?
C00X C011 C1 122.3(5) . . ?
C01B C011 S04 112.4(4) . . ?
C01B C011 S04A 120.2(4) . . ?
S04A C011 S04 13.52(17) . . ?
C1 C011 S04 124.7(5) . . ?
C1 C011 C01B 23.6(5) . . ?
C1 C011 S04A 127.0(5) . . ?
H01E C012 H01F 107.5 . . ?
C01A C012 H01E 108.5 . . ?
C01A C012 H01F 108.5 . . ?
C01A C012 C01C 115.2(7) . . ?
C01C C012 H01E 108.5 . . ?
C01C C012 H01F 108.5 . . ?
C00Y C013 H01T 108.8 . . ?
C00Y C013 H01U 108.8 . . ?
C00Y C013 C014 113.7(3) . . ?
H01T C013 H01U 107.7 . . ?
C014 C013 H01T 108.8 . . ?
C014 C013 H01U 108.8 . . ?
C013 C014 H01V 109.6 . . ?
C013 C014 H01W 109.6 . . ?
H01V C014 H01W 108.1 . . ?
C017 C014 C013 110.2(3) . . ?
C017 C014 H01V 109.6 . . ?
C017 C014 H01W 109.6 . . ?
H01X C015 H01Y 110.0 . . ?
C017 C015 H01X 112.5 . . ?
C017 C015 H01Y 112.5 . . ?
C017 C015 C01D 96.3(4) . . ?
C01D C015 H01X 112.5 . . ?
C01D C015 H01Y 112.5 . . ?
H01G C016 H01H 107.0 . . ?
C01C C016 H01G 107.5 . . ?
C01C C016 H01H 107.5 . . ?
C01C C016 C01E 119.4(6) . . ?
C01E C016 H01G 107.5 . . ?
C01E C016 H01H 107.5 . . ?
C014 C017 C015 108.6(4) . . ?
C014 C017 H01Z 110.0 . . ?
C014 C017 H 110.0 . . ?
C014 C017 HA 107.7 . . ?
C014 C017 HB 107.7 . . ?
C015 C017 H01Z 110.0 . . ?
C015 C017 H 110.0 . . ?
C015 C017 HA 131.6 . . ?
C015 C017 HB 91.1 . . ?
H01Z C017 H 108.4 . . ?
H01Z C017 HA 86.1 . . ?
H01Z C017 HB 21.9 . . ?
H C017 HA 25.6 . . ?
H C017 HB 127.1 . . ?
HA C017 HB 107.1 . . ?
C0 C017 C014 118.3(4) . . ?
C0 C017 C015 24.8(4) . . ?
C0 C017 H01Z 121.3 . . ?
C0 C017 H 85.2 . . ?
C0 C017 HA 107.7 . . ?
C0 C017 HB 107.7 . . ?
H01 C019 HC 111.4 . . ?
C01D C019 H01 114.2 . . ?
C01D C019 HC 114.2 . . ?
C01D C019 C01G 86.5(4) . . ?
C01G C019 H01 114.2 . . ?
C01G C019 HC 114.2 . . ?
C010 C01A H01L 109.4 . . ?
C010 C01A H01M 109.4 . . ?
C012 C01A C010 111.0(5) . . ?
C012 C01A H01L 109.4 . . ?
C012 C01A H01M 109.4 . . ?
H01L C01A H01M 108.0 . . ?
C010 C01B H01N 110.2 . . ?
C010 C01B H01O 110.2 . . ?
C011 C01B C010 107.3(4) . . ?
C011 C01B H01N 110.2 . . ?
C011 C01B H01O 110.2 . . ?
H01N C01B H01O 108.5 . . ?
C012 C01C H01P 107.6 . . ?
C012 C01C H01Q 107.6 . . ?
C016 C01C C012 118.8(7) . . ?
C016 C01C H01P 107.6 . . ?
C016 C01C H01Q 107.6 . . ?
H01P C01C H01Q 107.0 . . ?
C015 C01D H1 114.0 . . ?
C015 C01D HD 114.0 . . ?
C019 C01D C015 88.0(4) . . ?
C019 C01D H1 114.0 . . ?
C019 C01D HD 114.0 . . ?
H1 C01D HD 111.2 . . ?
C016 C01E H01R 106.8 . . ?
C016 C01E H01S 106.8 . . ?
C018 C01E C016 122.1(8) . . ?
C018 C01E H01R 106.8 . . ?
C018 C01E H01S 106.8 . . ?
H01R C01E H01S 106.6 . . ?
C019 C01G H3 114.3 . . ?
C019 C01G HG 114.3 . . ?
C01F C01G C019 86.1(5) . . ?
C01F C01G H3 114.3 . . ?
C01F C01G HG 114.3 . . ?
H3 C01G HG 111.4 . . ?
C00R S04A C011 97.4(3) . . ?
C010 C1 C011 122.6(7) . . ?
C010 C1 H1A 106.7 . . ?
C010 C1 H1B 106.7 . . ?
C011 C1 H1A 106.7 . . ?
C011 C1 H1B 106.7 . . ?
H1A C1 H1B 106.6 . . ?
C017 C0 H0A 108.2 . . ?
C017 C0 H0B 108.2 . . ?
H0A C0 H0B 107.4 . . ?
C2 C0 C017 116.2(6) . . ?
C2 C0 H0A 108.2 . . ?
C2 C0 H0B 108.2 . . ?
C0 C2 H2A 108.8 . . ?
C0 C2 H2B 108.8 . . ?
C0 C2 C3 113.7(6) . . ?
H2A C2 H2B 107.7 . . ?
C3 C2 H2A 108.8 . . ?
C3 C2 H2B 108.8 . . ?
C2 C3 H3A 109.7 . . ?
C2 C3 H3B 109.7 . . ?
H3A C3 H3B 108.2 . . ?
C01H C3 C2 109.6(6) . . ?
C01H C3 H3A 109.7 . . ?
C01H C3 H3B 109.7 . . ?
C3 C01H H4 110.1 . . ?
C3 C01H HH 110.1 . . ?
C3 C01H C4 108.0(7) . . ?
H4 C01H HH 108.4 . . ?
C4 C01H H4 110.1 . . ?
C4 C01H HH 110.1 . . ?
C01H C4 H4A 109.5 . . ?
C01H C4 H4B 109.5 . . ?
C01H C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C010 C5 H5A 105.4 . . ?
C010 C5 H5B 105.4 . . ?
C010 C5 C6 127.5(7) . . ?
H5A C5 H5B 106.0 . . ?
C6 C5 H5A 105.4 . . ?
C6 C5 H5B 105.4 . . ?
C5 C6 H6A 106.3 . . ?
C5 C6 H6B 106.3 . . ?
H6A C6 H6B 106.4 . . ?
C7 C6 C5 124.1(8) . . ?
C7 C6 H6A 106.3 . . ?
C7 C6 H6B 106.3 . . ?
C6 C7 H7A 106.2 . . ?
C6 C7 H7B 106.2 . . ?
C6 C7 C8 124.5(7) . . ?
H7A C7 H7B 106.4 . . ?
C8 C7 H7A 106.2 . . ?
C8 C7 H7B 106.2 . . ?
C7 C8 H8A 107.2 . . ?
C7 C8 H8B 107.2 . . ?
H8A C8 H8B 106.9 . . ?
C9 C8 C7 120.4(8) . . ?
C9 C8 H8A 107.2 . . ?
C9 C8 H8B 107.2 . . ?
C8 C9 H9A 107.6 . . ?
C8 C9 H9B 107.6 . . ?
C8 C9 C10 118.8(8) . . ?
H9A C9 H9B 107.0 . . ?
C10 C9 H9A 107.6 . . ?
C10 C9 H9B 107.6 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S01 C00M C00O S03 179.72(12) . . . . ?
S01 C00M C00O C00W 3.7(4) . . . . ?
S02 C00Q C00R S04 168.72(18) . . . . ?
S02 C00Q C00R C00V -3.9(4) . . . . ?
S02 C00Q C00R S04A -176.8(2) . . . . ?
S02 C00Q C00T C00S 0.0(3) . . . . ?
S03 C00O C00W C00Z 0.2(3) . . . . ?
S03 C00Y C00Z C00W 0.6(4) . . . . ?
S03 C00Y C013 C014 -176.8(3) . . . . ?
S04 C00R C00V C00X 5.9(3) . . . . ?
S04 C00R S04A C011 -100.8(14) . . . . ?
S04 C011 C01B C010 179.1(3) . . . . ?
S04 C011 S04A C00R 106.7(13) . . . . ?
S04 C011 C1 C010 -156.0(7) . . . . ?
N005 C009 C C00I 179.3(2) . . . . ?
N005 C009 C C -0.9(4) . . . 2_566 ?
N006 C00A C00F C00F -1.5(4) . . . 2_656 ?
N006 C00A C00F C00P 179.0(2) . . . . ?
C007 C00A C00F C00F 178.6(3) . . . 2_656 ?
C007 C00A C00F C00P -0.9(3) . . . . ?
C008 C009 C C00I -1.5(3) . . . . ?
C008 C009 C C 178.4(2) . . . 2_566 ?
C009 N005 C00B C00I 0.1(3) . . . 2_566 ?
C009 C008 C00K C00C 2.8(3) . . . . ?
C00A N006 C00L C00P -0.5(3) . . . 2_656 ?
C00A C007 C00N C00G 1.4(4) . . . . ?
C00A C00F C00P C00G 1.3(3) . . . . ?
C00A C00F C00P C00L 179.0(2) . . . 2_656 ?
C00B N005 C009 C008 -178.5(2) . . . . ?
C00B N005 C009 C 0.8(3) . . . . ?
C00B C00I C C009 179.2(2) 2_566 . . . ?
C00B C00I C C -0.6(4) 2_566 . . 2_566 ?
C00C C00I C C009 1.8(3) . . . . ?
C00C C00I C C -178.0(2) . . . 2_566 ?
C00D C00E C00M S01 -0.8(3) . . . . ?
C00D C00E C00M C00O 176.3(2) . . . . ?
C00E C00D C00H S01 0.7(3) . . . . ?
C00E C00D C00H C00C -178.3(2) . . . . ?
C00E C00M C00O S03 2.8(3) . . . . ?
C00E C00M C00O C00W -173.1(3) . . . . ?
C00F C00F C00P C00G -178.2(2) 2_656 . . . ?
C00F C00F C00P C00L -0.4(4) 2_656 . . 2_656 ?
C00H S01 C00M C00E 1.03(18) . . . . ?
C00H S01 C00M C00O -176.40(18) . . . . ?
C00H C00C C00I C00B 0.8(3) . . . 2_566 ?
C00H C00C C00I C 177.91(19) . . . . ?
C00H C00C C00K C008 179.7(2) . . . . ?
C00H C00D C00E C00M 0.0(3) . . . . ?
C00I C00C C00H S01 -119.0(2) . . . . ?
C00I C00C C00H C00D 60.0(3) . . . . ?
C00I C00C C00K C008 -2.4(3) . . . . ?
C00K C008 C009 N005 178.47(19) . . . . ?
C00K C008 C009 C -0.8(3) . . . . ?
C00K C00C C00H S01 58.8(3) . . . . ?
C00K C00C C00H C00D -122.2(3) . . . . ?
C00K C00C C00I C00B -177.1(2) . . . 2_566 ?
C00K C00C C00I C 0.1(3) . . . . ?
C00L N006 C00A C007 -178.6(2) . . . . ?
C00L N006 C00A C00F 1.5(3) . . . . ?
C00M S01 C00H C00C 178.19(17) . . . . ?
C00M S01 C00H C00D -1.01(18) . . . . ?
C00M C00O C00W C00Z 176.5(2) . . . . ?
C00N C007 C00A N006 179.7(2) . . . . ?
C00N C007 C00A C00F -0.5(3) . . . . ?
C00N C00G C00P C00F -0.4(3) . . . . ?
C00N C00G C00P C00L -177.9(2) . . . 2_656 ?
C00N C00G C00U S02 -128.1(2) . . . . ?
C00N C00G C00U C00S 43.6(4) . . . . ?
C00O S03 C00Y C00Z -0.4(2) . . . . ?
C00O S03 C00Y C013 177.0(3) . . . . ?
C00O C00W C00Z C00Y -0.5(4) . . . . ?
C00P C00G C00N C007 -1.0(3) . . . . ?
C00P C00G C00U S02 50.6(3) . . . . ?
C00P C00G C00U C00S -137.7(3) . . . . ?
C00Q S02 C00U C00G 172.87(19) . . . . ?
C00Q S02 C00U C00S -0.1(2) . . . . ?
C00Q C00R C00V C00X 179.0(3) . . . . ?
C00Q C00R S04A C011 -175.7(2) . . . . ?
C00R S04 C011 C00X 7.5(3) . . . . ?
C00R S04 C011 C01B 172.3(4) . . . . ?
C00R S04 C011 S04A -60.1(12) . . . . ?
C00R S04 C011 C1 -164.7(7) . . . . ?
C00R C00Q C00T C00S 177.5(2) . . . . ?
C00R C00V C00X C011 -0.1(4) . . . . ?
C00T C00Q C00R S04 -8.6(4) . . . . ?
C00T C00Q C00R C00V 178.8(3) . . . . ?
C00T C00Q C00R S04A 5.9(4) . . . . ?
C00T C00S C00U S02 0.1(3) . . . . ?
C00T C00S C00U C00G -172.4(2) . . . . ?
C00U S02 C00Q C00R -177.7(2) . . . . ?
C00U S02 C00Q C00T 0.1(2) . . . . ?
C00U C00G C00N C007 177.8(2) . . . . ?
C00U C00G C00P C00F -179.1(2) . . . . ?
C00U C00G C00P C00L 3.4(4) . . . 2_656 ?
C00U C00S C00T C00Q -0.1(3) . . . . ?
C00V C00R S04A C011 10.1(3) . . . . ?
C00V C00X C011 S04 -5.8(4) . . . . ?
C00V C00X C011 C01B -166.5(4) . . . . ?
C00V C00X C011 S04A 7.2(4) . . . . ?
C00V C00X C011 C1 166.6(6) . . . . ?
C00X C011 C01B C010 -20.2(7) . . . . ?
C00X C011 S04A C00R -10.1(3) . . . . ?
C00X C011 C1 C010 32.6(13) . . . . ?
C00Y S03 C00O C00M -176.5(2) . . . . ?
C00Y S03 C00O C00W 0.1(2) . . . . ?
C00Y C013 C014 C017 173.9(3) . . . . ?
C00Z C00Y C013 C014 0.1(6) . . . . ?
C010 C5 C6 C7 165.8(8) . . . . ?
C011 S04 C00R C00Q 178.7(2) . . . . ?
C011 S04 C00R C00V -7.4(3) . . . . ?
C011 S04 C00R S04A 66.1(13) . . . . ?
C013 C00Y C00Z C00W -176.5(3) . . . . ?
C013 C014 C017 C015 170.5(4) . . . . ?
C013 C014 C017 C0 -164.5(6) . . . . ?
C014 C017 C0 C2 -151.0(6) . . . . ?
C015 C017 C0 C2 -78.6(12) . . . . ?
C017 C015 C01D C019 169.9(4) . . . . ?
C017 C0 C2 C3 -165.8(7) . . . . ?
C01A C010 C01B C011 177.8(4) . . . . ?
C01A C010 C1 C011 149.4(8) . . . . ?
C01A C010 C5 C6 -109.2(16) . . . . ?
C01A C012 C01C C016 179.4(7) . . . . ?
C01B C010 C01A C012 -174.3(5) . . . . ?
C01B C010 C1 C011 88.0(16) . . . . ?
C01B C010 C5 C6 -164.6(8) . . . . ?
C01B C011 S04A C00R 164.6(4) . . . . ?
C01B C011 C1 C010 -91.4(19) . . . . ?
C01C C012 C01A C010 -175.2(5) . . . . ?
C01C C016 C01E C018 178.4(8) . . . . ?
C01D C015 C017 C014 161.9(4) . . . . ?
C01D C015 C017 C0 44.2(9) . . . . ?
C01D C019 C01G C01F 178.0(5) . . . . ?
C01E C016 C01C C012 179.5(7) . . . . ?
C01G C019 C01D C015 179.0(4) . . . . ?
S04A C00R C00V C00X -7.3(3) . . . . ?
S04A C011 C01B C010 166.7(3) . . . . ?
S04A C011 C1 C010 -172.4(6) . . . . ?
C1 C010 C01A C012 164.7(7) . . . . ?
C1 C010 C01B C011 -55.9(13) . . . . ?
C1 C010 C5 C6 168.4(9) . . . . ?
C1 C011 C01B C010 52.5(14) . . . . ?
C1 C011 S04A C00R -168.2(7) . . . . ?
C0 C2 C3 C01H -178.0(7) . . . . ?
C2 C3 C01H C4 -177.1(7) . . . . ?
C5 C010 C01A C012 53.4(11) . . . . ?
C5 C010 C01B C011 -162.3(5) . . . . ?
C5 C010 C1 C011 176.0(7) . . . . ?
C5 C6 C7 C8 178.0(8) . . . . ?
C6 C7 C8 C9 177.1(8) . . . . ?
C7 C8 C9 C10 177.3(8) . . . . ?

_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_11
_database_code_depnum_ccdc_archive 'CCDC 2371380'
loop_
_audit_author_name
_audit_author_address
'Honglei Li'
;Changchun Institute of Applied Chemistry
China
;
_audit_update_record             
;
2024-07-17 deposited with the CCDC.	2024-10-15 downloaded from the CCDC.
;
_audit_creation_date             2024-02-20
_audit_creation_method           
;
Olex2 1.5-ac6-016
(compiled 2024.01.13 svn.r2f8d729c for Rigaku Oxford Diffraction, GUI svn.r6897)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C46 H48 N2 S4)'
_chemical_formula_sum            'C92 H96 N4 S8'
_chemical_formula_weight         1514.20
_chemical_absolute_configuration ad
_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 0.0028 0.0015 '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 0.0056 0.0031 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1187 0.1169 '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                   10.673(2)
_cell_length_b                   10.506(2)
_cell_length_c                   67.260(13)
_cell_angle_alpha                90
_cell_angle_beta                 92.061(4)
_cell_angle_gamma                90
_cell_volume                     7537(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3544
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      24.200
_cell_measurement_theta_min      2.349
_shelx_estimated_absorpt_T_max   0.974
_shelx_estimated_absorpt_T_min   0.961
_exptl_absorpt_coefficient_mu    0.268
_exptl_absorpt_correction_T_max  0.7450
_exptl_absorpt_correction_T_min  0.4160
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1781 before and 0.0906 after correction.
The Ratio of minimum to maximum transmission is 0.5584.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3216
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1169
_diffrn_reflns_av_unetI/netI     0.1577
_diffrn_reflns_Laue_measured_fraction_full 0.799
_diffrn_reflns_Laue_measured_fraction_max 0.799
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       80
_diffrn_reflns_limit_l_min       -80
_diffrn_reflns_number            24019
_diffrn_reflns_point_group_measured_fraction_full 0.752
_diffrn_reflns_point_group_measured_fraction_max 0.752
_diffrn_reflns_theta_full        24.219
_diffrn_reflns_theta_max         24.219
_diffrn_reflns_theta_min         1.174
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.799
_diffrn_measured_fraction_theta_max 0.799
_diffrn_measurement_device_type  Synchrotron
_diffrn_measurement_method       'φ scans'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.68883
_diffrn_source                   ?
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_voltage           0.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.883
_reflns_Friedel_fraction_full    0.706
_reflns_Friedel_fraction_max     0.706
_reflns_number_gt                5805
_reflns_number_total             10004
_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-ac6-016 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac6-016 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.467
_refine_diff_density_min         -1.136
_refine_diff_density_rms         0.129
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.3(3)
_refine_ls_extinction_coef       0.0021(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     943
_refine_ls_number_reflns         10004
_refine_ls_number_restraints     4004
_refine_ls_R_factor_all          0.1715
_refine_ls_R_factor_gt           0.1225
_refine_ls_restrained_S_all      0.926
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3089
_refine_ls_wR_factor_ref         0.3523
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.7(3)
 0.3(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17
\\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25
\\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33
\\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41
\\sim C42 \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49
\\sim C50 \\sim C51 \\sim C52 \\sim C53 \\sim C54 \\sim C55 \\sim C56 \\sim C57
\\sim C58 \\sim C59 \\sim C60 \\sim C61 \\sim C62 \\sim C63 \\sim C64 \\sim C65
\\sim C66 \\sim C67 \\sim C68 \\sim C69 \\sim C70 \\sim C71 \\sim C72 \\sim C73
\\sim C74 \\sim C75 \\sim C76 \\sim C77 \\sim C78 \\sim C79 \\sim C80 \\sim C81
\\sim C82 \\sim C83 \\sim C84 \\sim C85 \\sim C86 \\sim C87 \\sim C88 \\sim C89
\\sim C90 \\sim C91 \\sim C92 \\sim N1 \\sim N2 \\sim N3 \\sim N4: within 5A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 5A
4.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C4(H4A,H4B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C12(H12A,
 H12B), C15(H15A,H15B), C17(H17A,H17B), C19(H19A,H19B), C21(H21A,H21B),
 C22(H22A,H22B), C23(H23A,H23B), C29(H29A,H29B), C31(H31A,H31B), C34(H34A,H34B),
  C38(H38A,H38B), C41(H41A,H41B), C43(H43A,H43B), C45(H45A,H45B), C50(H50A,
 H50B), C56(H56A,H56B), C58(H58A,H58B), C62(H62A,H62B), C64(H64A,H64B),
 C70(H70A,H70B), C73(H73A,H73B), C90(H90A,H90B), C91(H91A,H91B)
4.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C13(H13), C14(H14), C27(H27), C33(H33), C35(H35), C36(H36), C46(H46),
 C47(H47), C51(H51), C53(H53), C59(H59), C65(H65), C69(H69), C71(H71), C72(H72),
  C75(H75), C76(H76), C77(H77), C78(H78), C79(H79), C80(H80), C81(H81),
 C82(H82), C83(H83), C85(H85), C86(H86), C89(H89)
4.c Idealised Me refined as rotating group:
 C49(H49A,H49B,H49C), C57(H57A,H57B,H57C), C61(H61A,H61B,H61C), C88(H88A,H88B,
 H88C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.7201(5) 0.3815(5) 0.62986(7) 0.0378(14) Uani 1 1 d . . . . .
S2 S 0.3473(5) 0.2844(6) 0.43261(7) 0.0439(18) Uani 1 1 d . . . . .
S3 S 0.3034(5) 0.7404(5) 0.43259(7) 0.0357(14) Uani 1 1 d . . . . .
S4 S 0.6831(5) 0.5004(6) 0.56767(8) 0.0437(17) Uani 1 1 d . . . . .
S5 S 0.2061(5) 0.3000(6) 0.37046(7) 0.0405(15) Uani 1 1 d . . . . .
S6 S 0.6393(5) -0.0453(5) 0.56777(7) 0.0335(14) Uani 1 1 d . . . . .
S7 S 0.2652(5) 0.8629(6) 0.37024(7) 0.0453(17) Uani 1 1 d . . . . .
S8 S 0.7805(5) -0.0562(6) 0.62976(7) 0.0446(16) Uani 1 1 d . . . . .
N1 N 0.3348(15) 0.7050(17) 0.4735(2) 0.0359(19) Uani 1 1 d . U . . .
N2 N 0.4005(16) 0.2722(17) 0.4735(2) 0.0367(17) Uani 1 1 d . U . . .
N3 N 0.5853(16) -0.0240(16) 0.5268(2) 0.039(2) Uani 1 1 d . U . . .
N4 N 0.6525(15) 0.5424(16) 0.5263(2) 0.0365(17) Uani 1 1 d . U . . .
C1 C 0.671(2) -0.019(2) 0.5929(3) 0.036(2) Uani 1 1 d . U . . .
C2 C 0.986(2) -0.342(2) 0.6583(3) 0.044(3) Uani 1 1 d . U . . .
H2A H 0.926941 -0.411246 0.656598 0.053 Uiso 1 1 calc R U . . .
H2B H 1.047511 -0.350239 0.648009 0.053 Uiso 1 1 calc R U . . .
C3 C 0.500(2) 0.619(2) 0.4543(3) 0.034(2) Uani 1 1 d . U . . .
C4 C -0.195(2) 0.725(2) 0.2965(3) 0.032(3) Uani 1 1 d . U . . .
H4A H -0.244286 0.648539 0.293899 0.039 Uiso 1 1 calc R U . . .
H4B H -0.127642 0.725825 0.287275 0.039 Uiso 1 1 calc R U . . .
C5 C 0.315(2) 0.253(2) 0.4079(3) 0.033(2) Uani 1 1 d . U . . .
C6 C 0.663(2) 0.473(2) 0.5929(3) 0.036(2) Uani 1 1 d . U . . .
C7 C 0.5459(18) 0.525(2) 0.5980(3) 0.037(2) Uani 1 1 d . U . . .
H7 H 0.517082 0.523775 0.610854 0.045 Uiso 1 1 calc R U . . .
C8 C -0.182(2) 1.239(2) 0.2967(3) 0.035(3) Uani 1 1 d . U . . .
H8A H -0.182549 1.168793 0.287370 0.042 Uiso 1 1 calc R U . . .
H8B H -0.108812 1.290964 0.294137 0.042 Uiso 1 1 calc R U . . .
C9 C 1.283(2) -0.070(2) 0.7078(3) 0.047(3) Uani 1 1 d . U . . .
H9A H 1.352600 -0.013742 0.705504 0.056 Uiso 1 1 calc R U . . .
H9B H 1.287717 -0.139120 0.698215 0.056 Uiso 1 1 calc R U . . .
C10 C -0.065(2) 0.596(2) 0.3214(3) 0.033(3) Uani 1 1 d . U . . .
H10A H 0.000512 0.589730 0.311787 0.039 Uiso 1 1 calc R U . . .
H10B H -0.120363 0.523407 0.319252 0.039 Uiso 1 1 calc R U . . .
C11 C 0.326(2) 0.762(2) 0.4077(3) 0.034(2) Uani 1 1 d . U . . .
C12 C -0.3019(18) 1.321(2) 0.2926(3) 0.029(3) Uani 1 1 d . U . . .
H12A H -0.374982 1.270756 0.295589 0.035 Uiso 1 1 calc R U . . .
H12B H -0.299669 1.393853 0.301514 0.035 Uiso 1 1 calc R U . . .
C13 C 0.5039(19) 0.6641(19) 0.4177(2) 0.037(2) Uani 1 1 d . U . . .
H13 H 0.583754 0.630781 0.416144 0.044 Uiso 1 1 calc R U . . .
C14 C 0.0500(19) 0.931(2) 0.3814(2) 0.038(3) Uani 1 1 d . U . . .
H14 H -0.030763 0.964333 0.381496 0.045 Uiso 1 1 calc R U . . .
C15 C 0.073(2) 0.467(2) 0.3450(3) 0.034(3) Uani 1 1 d . U . . .
H15A H 0.019247 0.394851 0.341553 0.041 Uiso 1 1 calc R U . . .
H15B H 0.138659 0.469311 0.335438 0.041 Uiso 1 1 calc R U . . .
C16 C 0.430(2) 0.141(2) 0.4357(3) 0.035(2) Uani 1 1 d . U . . .
C17 C 1.052(2) -0.354(2) 0.6781(3) 0.045(3) Uani 1 1 d . U . . .
H17A H 0.990098 -0.342649 0.688143 0.054 Uiso 1 1 calc R U . . .
H17B H 1.111173 -0.284493 0.679471 0.054 Uiso 1 1 calc R U . . .
C18 C 0.446(2) 0.645(2) 0.4727(3) 0.0354(19) Uani 1 1 d . U . . .
C19 C 0.090(2) 0.988(2) 0.3449(3) 0.036(3) Uani 1 1 d . U . . .
H19A H 0.158254 1.043387 0.341282 0.043 Uiso 1 1 calc R U . . .
H19B H 0.087141 0.918414 0.335348 0.043 Uiso 1 1 calc R U . . .
C20 C 0.124(2) 0.932(2) 0.3650(3) 0.033(2) Uani 1 1 d . U . . .
C21 C 1.304(2) -0.129(2) 0.7288(3) 0.049(4) Uani 1 1 d . U . . .
H21A H 1.301918 -0.060793 0.738554 0.059 Uiso 1 1 calc R U . . .
H21B H 1.234404 -0.185636 0.731353 0.059 Uiso 1 1 calc R U . . .
C22 C -0.0289(19) 1.060(2) 0.3427(3) 0.034(3) Uani 1 1 d . U . . .
H22A H -0.027488 1.129957 0.352132 0.041 Uiso 1 1 calc R U . . .
H22B H -0.098330 1.004996 0.345698 0.041 Uiso 1 1 calc R U . . .
C23 C 1.257(2) -0.598(2) 0.7079(3) 0.050(4) Uani 1 1 d . U . . .
H23A H 1.320198 -0.611037 0.697968 0.060 Uiso 1 1 calc R U . . .
H23B H 1.198821 -0.668850 0.706673 0.060 Uiso 1 1 calc R U . . .
C24 C 0.758(2) 0.415(2) 0.6055(3) 0.037(2) Uani 1 1 d . U . . .
C25 C 0.132(2) 0.444(2) 0.3651(3) 0.034(2) Uani 1 1 d . U . . .
C26 C 0.446(2) 0.661(2) 0.4355(3) 0.034(2) Uani 1 1 d . U . . .
C27 C 0.2918(18) 0.7299(19) 0.4912(2) 0.036(2) Uani 1 1 d . U . . .
H27 H 0.214693 0.770956 0.491403 0.043 Uiso 1 1 calc R U . . .
C28 C 0.461(2) 0.156(2) 0.4729(3) 0.0351(18) Uani 1 1 d . U . . .
C29 C 1.151(2) 0.052(2) 0.6826(3) 0.046(3) Uani 1 1 d . U . . .
H29A H 1.153544 -0.018078 0.673296 0.055 Uiso 1 1 calc R U . . .
H29B H 1.222022 0.106831 0.680070 0.055 Uiso 1 1 calc R U . . .
C30 C 0.504(2) 0.096(2) 0.4914(3) 0.0355(19) Uani 1 1 d . U . . .
C31 C 1.121(2) -0.476(2) 0.6826(3) 0.050(3) Uani 1 1 d . U . . .
H31A H 1.182365 -0.489360 0.672405 0.060 Uiso 1 1 calc R U . . .
H31B H 1.062156 -0.546241 0.681638 0.060 Uiso 1 1 calc R U . . .
C32 C 0.479(2) 0.099(2) 0.4544(3) 0.034(2) Uani 1 1 d . U . . .
C33 C 0.3818(18) 0.324(2) 0.4906(3) 0.0363(17) Uani 1 1 d . U . . .
H33 H 0.341877 0.403142 0.490716 0.044 Uiso 1 1 calc R U . . .
C34 C -0.1673(18) 1.186(2) 0.3175(3) 0.033(3) Uani 1 1 d . U . . .
H34A H -0.170535 1.255919 0.326888 0.040 Uiso 1 1 calc R U . . .
H34B H -0.237620 1.130391 0.319833 0.040 Uiso 1 1 calc R U . . .
C35 C 0.6124(18) 0.550(2) 0.4545(3) 0.0368(19) Uani 1 1 d . U . . .
H35 H 0.642263 0.525620 0.442227 0.044 Uiso 1 1 calc R U . . .
C36 C 0.3611(18) 0.141(2) 0.4021(3) 0.036(2) Uani 1 1 d . U . . .
H36 H 0.353666 0.110225 0.389161 0.043 Uiso 1 1 calc R U . . .
C37 C 0.543(2) 0.579(2) 0.5645(3) 0.035(2) Uani 1 1 d . U . . .
C38 C 0.917(2) -0.216(2) 0.6554(3) 0.044(3) Uani 1 1 d . U . . .
H38A H 0.975631 -0.147149 0.657856 0.052 Uiso 1 1 calc R U . . .
H38B H 0.852635 -0.210621 0.665112 0.052 Uiso 1 1 calc R U . . .
C39 C 0.519(2) 0.093(2) 0.5270(3) 0.036(2) Uani 1 1 d . U . . .
C40 C 0.245(2) 0.347(2) 0.3946(3) 0.033(2) Uani 1 1 d . U . . .
C41 C 1.325(2) -0.605(2) 0.7292(3) 0.053(4) Uani 1 1 d . U . . .
H41A H 1.380054 -0.531825 0.730824 0.064 Uiso 1 1 calc R U . . .
H41B H 1.261945 -0.598916 0.739217 0.064 Uiso 1 1 calc R U . . .
C42 C 0.6327(19) 0.547(2) 0.4904(3) 0.0361(18) Uani 1 1 d . U . . .
C43 C 1.034(2) 0.127(2) 0.6781(3) 0.042(3) Uani 1 1 d . U . . .
H43A H 0.962860 0.070927 0.680298 0.051 Uiso 1 1 calc R U . . .
H43B H 1.029792 0.194882 0.687808 0.051 Uiso 1 1 calc R U . . .
C44 C 0.519(2) 0.607(2) 0.4911(3) 0.0347(18) Uani 1 1 d . U . . .
C45 C 1.191(2) -0.483(2) 0.7032(3) 0.046(3) Uani 1 1 d . U . . .
H45A H 1.249831 -0.412596 0.704054 0.056 Uiso 1 1 calc R U . . .
H45B H 1.129559 -0.468944 0.713296 0.056 Uiso 1 1 calc R U . . .
C46 C 0.1370(18) 0.522(2) 0.3814(3) 0.037(2) Uani 1 1 d . U . . .
H46 H 0.102148 0.603134 0.381665 0.044 Uiso 1 1 calc R U . . .
C47 C 0.3934(19) 0.320(2) 0.5285(3) 0.0374(17) Uani 1 1 d . U . . .
H47 H 0.347091 0.394211 0.529372 0.045 Uiso 1 1 calc R U . . .
C48 C 0.482(2) 0.149(2) 0.5096(3) 0.0353(18) Uani 1 1 d . U . . .
C49 C -0.431(2) 1.462(2) 0.2676(3) 0.039(5) Uani 1 1 d . U . . .
H49A H -0.430190 1.487854 0.253936 0.058 Uiso 1 1 calc R U . . .
H49B H -0.423717 1.535166 0.276054 0.058 Uiso 1 1 calc R U . . .
H49C H -0.508587 1.418707 0.269982 0.058 Uiso 1 1 calc R U . . .
C50 C -0.050(2) 1.115(2) 0.3212(3) 0.034(3) Uani 1 1 d . U . . .
H50A H 0.019397 1.170637 0.318442 0.040 Uiso 1 1 calc R U . . .
H50B H -0.048421 1.044778 0.311892 0.040 Uiso 1 1 calc R U . . .
C51 C 0.4355(19) 0.261(2) 0.5455(3) 0.0376(18) Uani 1 1 d . U . . .
H51 H 0.417596 0.297854 0.557613 0.045 Uiso 1 1 calc R U . . .
C52 C 0.741(2) -0.099(2) 0.6055(3) 0.037(3) Uani 1 1 d . U . . .
C53 C 0.2025(19) 0.465(2) 0.3980(3) 0.038(2) Uani 1 1 d . U . . .
H53 H 0.215012 0.505905 0.410181 0.045 Uiso 1 1 calc R U . . .
C54 C 0.482(2) 0.629(2) 0.5457(3) 0.035(2) Uani 1 1 d . U . . .
C55 C 0.4189(19) 0.268(2) 0.5096(3) 0.0365(17) Uani 1 1 d . U . . .
C56 C 0.894(2) 0.257(2) 0.6553(3) 0.045(3) Uani 1 1 d . U . . .
H56A H 0.895512 0.326484 0.664711 0.054 Uiso 1 1 calc R U . . .
H56B H 0.826006 0.200638 0.658762 0.054 Uiso 1 1 calc R U . . .
C57 C 1.395(3) -0.717(3) 0.7324(4) 0.057(6) Uani 1 1 d . U . . .
H57A H 1.466050 -0.716650 0.723969 0.086 Uiso 1 1 calc R U . . .
H57B H 1.343568 -0.789682 0.729261 0.086 Uiso 1 1 calc R U . . .
H57C H 1.423922 -0.721242 0.746047 0.086 Uiso 1 1 calc R U . . .
C58 C -0.0038(19) 0.586(2) 0.3426(3) 0.035(2) Uani 1 1 d . U . . .
H58A H 0.049493 0.659426 0.345078 0.042 Uiso 1 1 calc R U . . .
H58B H -0.068845 0.586414 0.352294 0.042 Uiso 1 1 calc R U . . .
C59 C 0.5635(18) 0.164(2) 0.5819(2) 0.038(2) Uani 1 1 d . U . . .
H59 H 0.530283 0.245179 0.582857 0.046 Uiso 1 1 calc R U . . .
C60 C 0.504(2) 0.148(2) 0.5457(3) 0.035(2) Uani 1 1 d . U . . .
C61 C 1.419(2) -0.198(2) 0.7317(3) 0.052(5) Uani 1 1 d . U . . .
H61A H 1.415945 -0.273738 0.723739 0.077 Uiso 1 1 calc R U . . .
H61B H 1.429750 -0.220984 0.745510 0.077 Uiso 1 1 calc R U . . .
H61C H 1.487666 -0.145758 0.727929 0.077 Uiso 1 1 calc R U . . .
C62 C -0.280(2) 0.843(2) 0.2923(3) 0.034(3) Uani 1 1 d . U . . .
H62A H -0.350079 0.839886 0.301162 0.041 Uiso 1 1 calc R U . . .
H62B H -0.232418 0.919078 0.295433 0.041 Uiso 1 1 calc R U . . .
C63 C 0.3495(19) 0.701(2) 0.5098(3) 0.037(2) Uani 1 1 d . U . . .
C64 C -0.329(2) 0.851(2) 0.2721(3) 0.037(3) Uani 1 1 d . U . . .
H64A H -0.372133 0.771935 0.268906 0.044 Uiso 1 1 calc R U . . .
H64B H -0.258247 0.856939 0.263446 0.044 Uiso 1 1 calc R U . . .
C65 C 0.8719(19) 0.373(2) 0.6020(3) 0.040(2) Uani 1 1 d . U . . .
H65 H 0.908253 0.381655 0.589663 0.048 Uiso 1 1 calc R U . . .
C66 C 0.233(2) 0.832(2) 0.3946(3) 0.035(2) Uani 1 1 d . U . . .
C67 C 0.557(2) 0.098(2) 0.5645(3) 0.036(2) Uani 1 1 d . U . . .
C68 C 0.862(2) 0.312(2) 0.6346(3) 0.039(2) Uani 1 1 d . U . . .
C69 C 0.4220(17) 0.076(2) 0.4181(2) 0.037(2) Uani 1 1 d . U . . .
H69 H 0.454218 -0.005791 0.416690 0.044 Uiso 1 1 calc R U . . .
C70 C -0.315(2) 1.366(2) 0.2724(3) 0.037(4) Uani 1 1 d . U . . .
H70A H -0.323759 1.293013 0.263683 0.044 Uiso 1 1 calc R U . . .
H70B H -0.238016 1.409458 0.269134 0.044 Uiso 1 1 calc R U . . .
C71 C 0.5937(18) -0.082(2) 0.4720(2) 0.037(2) Uani 1 1 d . U . . .
H71 H 0.636718 -0.158940 0.471416 0.044 Uiso 1 1 calc R U . . .
C72 C 0.6055(18) -0.080(2) 0.5094(3) 0.038(2) Uani 1 1 d . U . . .
H72 H 0.644699 -0.158557 0.509206 0.045 Uiso 1 1 calc R U . . .
C73 C -0.139(2) 0.716(2) 0.3173(3) 0.036(3) Uani 1 1 d . U . . .
H73A H -0.205953 0.721739 0.326643 0.044 Uiso 1 1 calc R U . . .
H73B H -0.084354 0.789046 0.319606 0.044 Uiso 1 1 calc R U . . .
C74 C 0.465(2) 0.638(2) 0.5099(3) 0.0348(19) Uani 1 1 d . U . . .
C75 C 0.6839(19) 0.514(2) 0.4714(2) 0.0368(19) Uani 1 1 d . U . . .
H75 H 0.759765 0.470880 0.470562 0.044 Uiso 1 1 calc R U . . .
C76 C 0.6985(18) 0.5219(19) 0.5089(2) 0.0370(19) Uani 1 1 d . U . . .
H76 H 0.779324 0.489068 0.508506 0.044 Uiso 1 1 calc R U . . .
C77 C 0.4786(19) 0.5785(19) 0.5824(2) 0.038(2) Uani 1 1 d . U . . .
H77 H 0.398001 0.610774 0.583486 0.046 Uiso 1 1 calc R U . . .
C78 C 0.4365(18) 0.7193(19) 0.4021(3) 0.036(2) Uani 1 1 d . U . . .
H78 H 0.464895 0.725923 0.389218 0.043 Uiso 1 1 calc R U . . .
C79 C 0.8452(19) -0.277(2) 0.6190(3) 0.044(3) Uani 1 1 d . U . . .
H79 H 0.876314 -0.359347 0.619116 0.053 Uiso 1 1 calc R U . . .
C80 C 0.3674(18) 0.693(2) 0.5455(3) 0.037(2) Uani 1 1 d . U . . .
H80 H 0.331448 0.710390 0.557552 0.044 Uiso 1 1 calc R U . . .
C81 C 0.782(2) -0.223(2) 0.6022(3) 0.041(3) Uani 1 1 d . U . . .
H81 H 0.770263 -0.264977 0.590148 0.049 Uiso 1 1 calc R U . . .
C82 C 0.3055(19) 0.729(2) 0.5285(3) 0.038(2) Uani 1 1 d . U . . .
H82 H 0.231116 0.774889 0.529382 0.046 Uiso 1 1 calc R U . . .
C83 C 0.6215(18) 0.104(2) 0.5978(3) 0.039(2) Uani 1 1 d . U . . .
H83 H 0.627888 0.139504 0.610484 0.047 Uiso 1 1 calc R U . . .
C84 C 0.856(2) -0.199(2) 0.6346(3) 0.040(3) Uani 1 1 d . U . . .
C85 C 0.5484(18) -0.017(2) 0.4549(3) 0.037(2) Uani 1 1 d . U . . .
H85 H 0.565284 -0.053269 0.442687 0.044 Uiso 1 1 calc R U . . .
C86 C 0.1126(18) 0.8731(19) 0.3984(3) 0.036(2) Uani 1 1 d . U . . .
H86 H 0.076022 0.863755 0.410689 0.043 Uiso 1 1 calc R U . . .
C87 C 0.535(2) 0.603(2) 0.5266(3) 0.0354(18) Uani 1 1 d . U . . .
C88 C -0.422(2) 0.966(2) 0.2670(3) 0.037(4) Uani 1 1 d . U . . .
H88A H -0.463359 0.951846 0.254273 0.055 Uiso 1 1 calc R U . . .
H88B H -0.375478 1.044362 0.266616 0.055 Uiso 1 1 calc R U . . .
H88C H -0.483662 0.972103 0.277023 0.055 Uiso 1 1 calc R U . . .
C89 C 0.933(2) 0.315(2) 0.6183(3) 0.042(2) Uani 1 1 d . U . . .
H89 H 1.013631 0.281499 0.617969 0.050 Uiso 1 1 calc R U . . .
C90 C 1.015(2) 0.184(2) 0.6581(3) 0.042(3) Uani 1 1 d . U . . .
H90A H 1.017410 0.116389 0.648246 0.051 Uiso 1 1 calc R U . . .
H90B H 1.084884 0.240668 0.655769 0.051 Uiso 1 1 calc R U . . .
C91 C 1.169(2) 0.000(2) 0.7030(3) 0.045(3) Uani 1 1 d . U . . .
H91A H 1.164164 0.070017 0.712347 0.054 Uiso 1 1 calc R U . . .
H91B H 1.098334 -0.055977 0.705462 0.054 Uiso 1 1 calc R U . . .
C92 C 0.5671(19) -0.018(2) 0.4907(3) 0.037(2) Uani 1 1 d . 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 C24 1.74(2) . ?
S1 C68 1.70(3) . ?
S2 C5 1.72(2) . ?
S2 C16 1.76(2) . ?
S3 C11 1.71(2) . ?
S3 C26 1.74(2) . ?
S4 C6 1.75(2) . ?
S4 C37 1.72(2) . ?
S5 C25 1.74(3) . ?
S5 C40 1.73(2) . ?
S6 C1 1.73(2) . ?
S6 C67 1.75(2) . ?
S7 C20 1.70(2) . ?
S7 C66 1.72(2) . ?
S8 C52 1.73(2) . ?
S8 C84 1.73(3) . ?
N1 C18 1.35(3) . ?
N1 C27 1.32(2) . ?
N2 C28 1.38(3) . ?
N2 C33 1.30(2) . ?
N3 C39 1.42(3) . ?
N3 C72 1.33(2) . ?
N4 C76 1.30(2) . ?
N4 C87 1.41(3) . ?
C1 C52 1.39(3) . ?
C1 C83 1.44(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C17 1.49(3) . ?
C2 C38 1.52(3) . ?
C3 C18 1.41(3) . ?
C3 C26 1.44(3) . ?
C3 C35 1.40(3) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C62 1.55(3) . ?
C4 C73 1.50(3) . ?
C5 C36 1.34(3) . ?
C5 C40 1.51(3) . ?
C6 C7 1.41(3) . ?
C6 C24 1.44(3) . ?
C7 H7 0.9300 . ?
C7 C77 1.37(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C12 1.56(3) . ?
C8 C34 1.51(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C21 1.55(3) . ?
C9 C91 1.45(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C58 1.55(3) . ?
C10 C73 1.51(3) . ?
C11 C66 1.49(3) . ?
C11 C78 1.33(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C70 1.44(3) . ?
C13 H13 0.9300 . ?
C13 C26 1.37(3) . ?
C13 C78 1.38(3) . ?
C14 H14 0.9300 . ?
C14 C20 1.38(3) . ?
C14 C86 1.44(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C25 1.49(3) . ?
C15 C58 1.50(3) . ?
C16 C32 1.42(3) . ?
C16 C69 1.37(3) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C31 1.51(3) . ?
C18 C44 1.50(3) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.50(3) . ?
C19 C22 1.49(3) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C61 1.44(3) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C50 1.56(3) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C41 1.58(3) . ?
C23 C45 1.44(3) . ?
C24 C65 1.32(3) . ?
C25 C46 1.37(3) . ?
C27 H27 0.9300 . ?
C27 C63 1.41(2) . ?
C28 C30 1.45(3) . ?
C28 C32 1.40(3) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C43 1.50(3) . ?
C29 C91 1.49(3) . ?
C30 C48 1.37(2) . ?
C30 C92 1.38(3) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C45 1.55(3) . ?
C32 C85 1.43(3) . ?
C33 H33 0.9300 . ?
C33 C55 1.44(2) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C50 1.47(3) . ?
C35 H35 0.9300 . ?
C35 C75 1.40(3) . ?
C36 H36 0.9300 . ?
C36 C69 1.41(2) . ?
C37 C54 1.50(3) . ?
C37 C77 1.40(3) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C84 1.53(3) . ?
C39 C48 1.36(3) . ?
C39 C60 1.40(3) . ?
C40 C53 1.34(3) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C57 1.41(3) . ?
C42 C44 1.37(3) . ?
C42 C75 1.45(2) . ?
C42 C76 1.43(2) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C90 1.48(3) . ?
C44 C74 1.442(19) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 H46 0.9300 . ?
C46 C53 1.43(3) . ?
C47 H47 0.9300 . ?
C47 C51 1.36(3) . ?
C47 C55 1.42(2) . ?
C48 C55 1.43(3) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C49 C70 1.62(3) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 H51 0.9300 . ?
C51 C60 1.39(3) . ?
C52 C81 1.39(3) . ?
C53 H53 0.9300 . ?
C54 C80 1.39(3) . ?
C54 C87 1.45(3) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C56 C68 1.53(3) . ?
C56 C90 1.51(3) . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 H59 0.9300 . ?
C59 C67 1.36(3) . ?
C59 C83 1.37(3) . ?
C60 C67 1.47(3) . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C62 C64 1.44(3) . ?
C63 C74 1.41(3) . ?
C63 C82 1.39(2) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C64 C88 1.60(3) . ?
C65 H65 0.9300 . ?
C65 C89 1.40(3) . ?
C66 C86 1.39(3) . ?
C68 C89 1.36(3) . ?
C69 H69 0.9300 . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C71 H71 0.9300 . ?
C71 C85 1.41(3) . ?
C71 C92 1.46(2) . ?
C72 H72 0.9300 . ?
C72 C92 1.46(2) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C74 C87 1.38(3) . ?
C75 H75 0.9300 . ?
C76 H76 0.9300 . ?
C77 H77 0.9300 . ?
C78 H78 0.9300 . ?
C79 H79 0.9300 . ?
C79 C81 1.41(3) . ?
C79 C84 1.33(3) . ?
C80 H80 0.9300 . ?
C80 C82 1.35(2) . ?
C81 H81 0.9300 . ?
C82 H82 0.9300 . ?
C83 H83 0.9300 . ?
C85 H85 0.9300 . ?
C86 H86 0.9300 . ?
C88 H88A 0.9600 . ?
C88 H88B 0.9600 . ?
C88 H88C 0.9600 . ?
C89 H89 0.9300 . ?
C90 H90A 0.9700 . ?
C90 H90B 0.9700 . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C68 S1 C24 91.5(11) . . ?
C5 S2 C16 91.8(10) . . ?
C11 S3 C26 91.2(11) . . ?
C37 S4 C6 93.4(11) . . ?
C40 S5 C25 92.2(11) . . ?
C1 S6 C67 93.7(10) . . ?
C20 S7 C66 94.2(11) . . ?
C52 S8 C84 92.7(11) . . ?
C27 N1 C18 117.9(16) . . ?
C33 N2 C28 119.0(17) . . ?
C72 N3 C39 119.2(17) . . ?
C76 N4 C87 116.9(16) . . ?
C52 C1 S6 125.4(17) . . ?
C52 C1 C83 127(2) . . ?
C83 C1 S6 107.9(16) . . ?
H2A C2 H2B 107.7 . . ?
C17 C2 H2A 108.8 . . ?
C17 C2 H2B 108.8 . . ?
C17 C2 C38 113.6(19) . . ?
C38 C2 H2A 108.8 . . ?
C38 C2 H2B 108.8 . . ?
C18 C3 C26 123(2) . . ?
C35 C3 C18 117.8(19) . . ?
C35 C3 C26 118.9(18) . . ?
H4A C4 H4B 107.5 . . ?
C62 C4 H4A 108.5 . . ?
C62 C4 H4B 108.5 . . ?
C73 C4 H4A 108.5 . . ?
C73 C4 H4B 108.5 . . ?
C73 C4 C62 115.2(16) . . ?
C36 C5 S2 112.8(16) . . ?
C36 C5 C40 125.4(19) . . ?
C40 C5 S2 121.7(16) . . ?
C7 C6 S4 108.2(16) . . ?
C7 C6 C24 129.6(19) . . ?
C24 C6 S4 122.2(17) . . ?
C6 C7 H7 122.7 . . ?
C77 C7 C6 114.7(17) . . ?
C77 C7 H7 122.7 . . ?
H8A C8 H8B 107.5 . . ?
C12 C8 H8A 108.5 . . ?
C12 C8 H8B 108.5 . . ?
C34 C8 H8A 108.5 . . ?
C34 C8 H8B 108.5 . . ?
C34 C8 C12 115.1(15) . . ?
H9A C9 H9B 107.0 . . ?
C21 C9 H9A 107.4 . . ?
C21 C9 H9B 107.4 . . ?
C91 C9 H9A 107.4 . . ?
C91 C9 H9B 107.4 . . ?
C91 C9 C21 119.6(19) . . ?
H10A C10 H10B 107.5 . . ?
C58 C10 H10A 108.5 . . ?
C58 C10 H10B 108.5 . . ?
C73 C10 H10A 108.5 . . ?
C73 C10 H10B 108.5 . . ?
C73 C10 C58 115.0(16) . . ?
C66 C11 S3 121.9(16) . . ?
C78 C11 S3 112.8(17) . . ?
C78 C11 C66 125.1(19) . . ?
C8 C12 H12A 108.9 . . ?
C8 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
C70 C12 C8 113.5(15) . . ?
C70 C12 H12A 108.9 . . ?
C70 C12 H12B 108.9 . . ?
C26 C13 H13 122.1 . . ?
C26 C13 C78 115.9(19) . . ?
C78 C13 H13 122.1 . . ?
C20 C14 H14 123.9 . . ?
C20 C14 C86 112.2(19) . . ?
C86 C14 H14 123.9 . . ?
H15A C15 H15B 107.4 . . ?
C25 C15 H15A 108.2 . . ?
C25 C15 H15B 108.2 . . ?
C25 C15 C58 116.3(18) . . ?
C58 C15 H15A 108.2 . . ?
C58 C15 H15B 108.2 . . ?
C32 C16 S2 122.5(16) . . ?
C69 C16 S2 108.1(15) . . ?
C69 C16 C32 129(2) . . ?
C2 C17 H17A 107.9 . . ?
C2 C17 H17B 107.9 . . ?
C2 C17 C31 117.8(19) . . ?
H17A C17 H17B 107.2 . . ?
C31 C17 H17A 107.9 . . ?
C31 C17 H17B 107.9 . . ?
N1 C18 C3 121.0(19) . . ?
N1 C18 C44 121.6(18) . . ?
C3 C18 C44 117(2) . . ?
H19A C19 H19B 107.2 . . ?
C20 C19 H19A 107.9 . . ?
C20 C19 H19B 107.9 . . ?
C22 C19 H19A 107.9 . . ?
C22 C19 H19B 107.9 . . ?
C22 C19 C20 117.8(18) . . ?
C14 C20 S7 111.0(16) . . ?
C14 C20 C19 127(2) . . ?
C19 C20 S7 122.3(16) . . ?
C9 C21 H21A 108.6 . . ?
C9 C21 H21B 108.6 . . ?
H21A C21 H21B 107.5 . . ?
C61 C21 C9 115(2) . . ?
C61 C21 H21A 108.6 . . ?
C61 C21 H21B 108.6 . . ?
C19 C22 H22A 109.1 . . ?
C19 C22 H22B 109.1 . . ?
C19 C22 C50 112.4(16) . . ?
H22A C22 H22B 107.9 . . ?
C50 C22 H22A 109.1 . . ?
C50 C22 H22B 109.1 . . ?
H23A C23 H23B 107.4 . . ?
C41 C23 H23A 108.3 . . ?
C41 C23 H23B 108.3 . . ?
C45 C23 H23A 108.3 . . ?
C45 C23 H23B 108.3 . . ?
C45 C23 C41 116(2) . . ?
C6 C24 S1 117.1(17) . . ?
C65 C24 S1 110.6(17) . . ?
C65 C24 C6 132(2) . . ?
C15 C25 S5 120.3(16) . . ?
C46 C25 S5 110.4(17) . . ?
C46 C25 C15 129(2) . . ?
C3 C26 S3 124.4(16) . . ?
C13 C26 S3 108.2(15) . . ?
C13 C26 C3 127(2) . . ?
N1 C27 H27 116.3 . . ?
N1 C27 C63 127.4(18) . . ?
C63 C27 H27 116.3 . . ?
N2 C28 C30 119.7(19) . . ?
N2 C28 C32 118.8(19) . . ?
C32 C28 C30 122(2) . . ?
H29A C29 H29B 107.3 . . ?
C43 C29 H29A 108.0 . . ?
C43 C29 H29B 108.0 . . ?
C91 C29 H29A 108.0 . . ?
C91 C29 H29B 108.0 . . ?
C91 C29 C43 117.2(19) . . ?
C48 C30 C28 122(2) . . ?
C48 C30 C92 118.7(17) . . ?
C92 C30 C28 119.6(19) . . ?
C17 C31 H31A 108.4 . . ?
C17 C31 H31B 108.4 . . ?
C17 C31 C45 115.6(18) . . ?
H31A C31 H31B 107.4 . . ?
C45 C31 H31A 108.4 . . ?
C45 C31 H31B 108.4 . . ?
C16 C32 C85 117.3(18) . . ?
C28 C32 C16 127(2) . . ?
C28 C32 C85 115.7(19) . . ?
N2 C33 H33 117.9 . . ?
N2 C33 C55 124.3(19) . . ?
C55 C33 H33 117.9 . . ?
C8 C34 H34A 108.8 . . ?
C8 C34 H34B 108.8 . . ?
H34A C34 H34B 107.7 . . ?
C50 C34 C8 113.9(15) . . ?
C50 C34 H34A 108.8 . . ?
C50 C34 H34B 108.8 . . ?
C3 C35 H35 116.9 . . ?
C75 C35 C3 126.1(17) . . ?
C75 C35 H35 116.9 . . ?
C5 C36 H36 124.2 . . ?
C5 C36 C69 111.7(18) . . ?
C69 C36 H36 124.2 . . ?
C54 C37 S4 128.5(16) . . ?
C77 C37 S4 110.0(16) . . ?
C77 C37 C54 121.0(19) . . ?
C2 C38 H38A 108.7 . . ?
C2 C38 H38B 108.7 . . ?
C2 C38 C84 114.1(18) . . ?
H38A C38 H38B 107.6 . . ?
C84 C38 H38A 108.7 . . ?
C84 C38 H38B 108.7 . . ?
C48 C39 N3 119.7(19) . . ?
C48 C39 C60 124(2) . . ?
C60 C39 N3 116.3(19) . . ?
C5 C40 S5 117.7(15) . . ?
C53 C40 S5 110.8(16) . . ?
C53 C40 C5 131.4(19) . . ?
C23 C41 H41A 108.9 . . ?
C23 C41 H41B 108.9 . . ?
H41A C41 H41B 107.8 . . ?
C57 C41 C23 113(2) . . ?
C57 C41 H41A 108.9 . . ?
C57 C41 H41B 108.9 . . ?
C44 C42 C75 120.3(18) . . ?
C44 C42 C76 117.3(16) . . ?
C76 C42 C75 122.3(18) . . ?
C29 C43 H43A 107.7 . . ?
C29 C43 H43B 107.7 . . ?
H43A C43 H43B 107.1 . . ?
C90 C43 C29 118.3(18) . . ?
C90 C43 H43A 107.7 . . ?
C90 C43 H43B 107.7 . . ?
C42 C44 C18 122.0(19) . . ?
C42 C44 C74 121.2(16) . . ?
C74 C44 C18 116.8(18) . . ?
C23 C45 C31 116.6(19) . . ?
C23 C45 H45A 108.1 . . ?
C23 C45 H45B 108.1 . . ?
C31 C45 H45A 108.1 . . ?
C31 C45 H45B 108.1 . . ?
H45A C45 H45B 107.3 . . ?
C25 C46 H46 123.9 . . ?
C25 C46 C53 112(2) . . ?
C53 C46 H46 123.9 . . ?
C51 C47 H47 119.5 . . ?
C51 C47 C55 121(2) . . ?
C55 C47 H47 119.5 . . ?
C30 C48 C55 116.9(16) . . ?
C39 C48 C30 123(2) . . ?
C39 C48 C55 120(2) . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C70 C49 H49A 109.5 . . ?
C70 C49 H49B 109.5 . . ?
C70 C49 H49C 109.5 . . ?
C22 C50 H50A 108.2 . . ?
C22 C50 H50B 108.2 . . ?
C34 C50 C22 116.3(16) . . ?
C34 C50 H50A 108.2 . . ?
C34 C50 H50B 108.2 . . ?
H50A C50 H50B 107.4 . . ?
C47 C51 H51 118.3 . . ?
C47 C51 C60 123.4(18) . . ?
C60 C51 H51 118.3 . . ?
C1 C52 S8 121.7(17) . . ?
C1 C52 C81 129(2) . . ?
C81 C52 S8 109.0(16) . . ?
C40 C53 C46 114.3(18) . . ?
C40 C53 H53 122.8 . . ?
C46 C53 H53 122.8 . . ?
C80 C54 C37 122.1(17) . . ?
C80 C54 C87 116.9(19) . . ?
C87 C54 C37 121(2) . . ?
C47 C55 C33 125.7(19) . . ?
C47 C55 C48 116.0(17) . . ?
C48 C55 C33 118.3(16) . . ?
H56A C56 H56B 107.2 . . ?
C68 C56 H56A 107.8 . . ?
C68 C56 H56B 107.8 . . ?
C90 C56 H56A 107.8 . . ?
C90 C56 H56B 107.8 . . ?
C90 C56 C68 117.9(19) . . ?
C41 C57 H57A 109.5 . . ?
C41 C57 H57B 109.5 . . ?
C41 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C10 C58 H58A 109.4 . . ?
C10 C58 H58B 109.4 . . ?
C15 C58 C10 111.3(16) . . ?
C15 C58 H58A 109.4 . . ?
C15 C58 H58B 109.4 . . ?
H58A C58 H58B 108.0 . . ?
C67 C59 H59 121.7 . . ?
C67 C59 C83 117(2) . . ?
C83 C59 H59 121.7 . . ?
C39 C60 C67 125(2) . . ?
C51 C60 C39 115.0(19) . . ?
C51 C60 C67 120.0(18) . . ?
C21 C61 H61A 109.5 . . ?
C21 C61 H61B 109.5 . . ?
C21 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C4 C62 H62A 108.8 . . ?
C4 C62 H62B 108.8 . . ?
H62A C62 H62B 107.6 . . ?
C64 C62 C4 114.0(17) . . ?
C64 C62 H62A 108.8 . . ?
C64 C62 H62B 108.8 . . ?
C74 C63 C27 117.2(16) . . ?
C82 C63 C27 127.5(18) . . ?
C82 C63 C74 115.3(17) . . ?
C62 C64 H64A 108.1 . . ?
C62 C64 H64B 108.1 . . ?
C62 C64 C88 116.6(18) . . ?
H64A C64 H64B 107.3 . . ?
C88 C64 H64A 108.1 . . ?
C88 C64 H64B 108.1 . . ?
C24 C65 H65 122.9 . . ?
C24 C65 C89 114.1(18) . . ?
C89 C65 H65 122.9 . . ?
C11 C66 S7 120.3(16) . . ?
C86 C66 S7 109.6(16) . . ?
C86 C66 C11 129.9(19) . . ?
C59 C67 S6 108.7(16) . . ?
C59 C67 C60 124(2) . . ?
C60 C67 S6 126.5(17) . . ?
C56 C68 S1 119.9(17) . . ?
C89 C68 S1 111.0(17) . . ?
C89 C68 C56 129(2) . . ?
C16 C69 C36 115.3(19) . . ?
C16 C69 H69 122.3 . . ?
C36 C69 H69 122.3 . . ?
C12 C70 C49 116.0(17) . . ?
C12 C70 H70A 108.3 . . ?
C12 C70 H70B 108.3 . . ?
C49 C70 H70A 108.3 . . ?
C49 C70 H70B 108.3 . . ?
H70A C70 H70B 107.4 . . ?
C85 C71 H71 123.0 . . ?
C85 C71 C92 114.0(19) . . ?
C92 C71 H71 123.0 . . ?
N3 C72 H72 119.5 . . ?
N3 C72 C92 121.0(19) . . ?
C92 C72 H72 119.5 . . ?
C4 C73 C10 114.0(16) . . ?
C4 C73 H73A 108.8 . . ?
C4 C73 H73B 108.8 . . ?
C10 C73 H73A 108.8 . . ?
C10 C73 H73B 108.8 . . ?
H73A C73 H73B 107.7 . . ?
C63 C74 C44 119.1(16) . . ?
C87 C74 C44 115.7(18) . . ?
C87 C74 C63 125.2(19) . . ?
C35 C75 C42 116.1(18) . . ?
C35 C75 H75 121.9 . . ?
C42 C75 H75 121.9 . . ?
N4 C76 C42 124.2(18) . . ?
N4 C76 H76 117.9 . . ?
C42 C76 H76 117.9 . . ?
C7 C77 C37 113.5(19) . . ?
C7 C77 H77 123.2 . . ?
C37 C77 H77 123.2 . . ?
C11 C78 C13 111.8(18) . . ?
C11 C78 H78 124.1 . . ?
C13 C78 H78 124.1 . . ?
C81 C79 H79 122.9 . . ?
C84 C79 H79 122.9 . . ?
C84 C79 C81 114(2) . . ?
C54 C80 H80 118.4 . . ?
C82 C80 C54 123.2(17) . . ?
C82 C80 H80 118.4 . . ?
C52 C81 C79 113.0(18) . . ?
C52 C81 H81 123.5 . . ?
C79 C81 H81 123.5 . . ?
C63 C82 H82 119.0 . . ?
C80 C82 C63 122.1(19) . . ?
C80 C82 H82 119.0 . . ?
C1 C83 H83 123.6 . . ?
C59 C83 C1 112.9(18) . . ?
C59 C83 H83 123.6 . . ?
C38 C84 S8 116.9(16) . . ?
C79 C84 S8 110.9(18) . . ?
C79 C84 C38 132(2) . . ?
C32 C85 H85 116.7 . . ?
C71 C85 C32 126.7(17) . . ?
C71 C85 H85 116.7 . . ?
C14 C86 H86 123.5 . . ?
C66 C86 C14 113.0(17) . . ?
C66 C86 H86 123.5 . . ?
N4 C87 C54 118.4(19) . . ?
C74 C87 N4 124.3(19) . . ?
C74 C87 C54 117(2) . . ?
C64 C88 H88A 109.5 . . ?
C64 C88 H88B 109.5 . . ?
C64 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C65 C89 H89 123.6 . . ?
C68 C89 C65 113(2) . . ?
C68 C89 H89 123.6 . . ?
C43 C90 C56 113.8(18) . . ?
C43 C90 H90A 108.8 . . ?
C43 C90 H90B 108.8 . . ?
C56 C90 H90A 108.8 . . ?
C56 C90 H90B 108.8 . . ?
H90A C90 H90B 107.7 . . ?
C9 C91 C29 117.9(19) . . ?
C9 C91 H91A 107.8 . . ?
C9 C91 H91B 107.8 . . ?
C29 C91 H91A 107.8 . . ?
C29 C91 H91B 107.8 . . ?
H91A C91 H91B 107.2 . . ?
C30 C92 C71 122.4(17) . . ?
C30 C92 C72 118.6(16) . . ?
C72 C92 C71 118.9(19) . . ?

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 C24 C65 C89 0(3) . . . . ?
S1 C68 C89 C65 0(3) . . . . ?
S2 C5 C36 C69 1(2) . . . . ?
S2 C5 C40 S5 -174.6(13) . . . . ?
S2 C5 C40 C53 5(3) . . . . ?
S2 C16 C32 C28 6(3) . . . . ?
S2 C16 C32 C85 -177.9(16) . . . . ?
S2 C16 C69 C36 5(2) . . . . ?
S3 C11 C66 S7 174.7(13) . . . . ?
S3 C11 C66 C86 -11(3) . . . . ?
S3 C11 C78 C13 2(3) . . . . ?
S4 C6 C7 C77 2(2) . . . . ?
S4 C6 C24 S1 -174.8(13) . . . . ?
S4 C6 C24 C65 1(4) . . . . ?
S4 C37 C54 C80 -179.8(18) . . . . ?
S4 C37 C54 C87 6(3) . . . . ?
S4 C37 C77 C7 5(2) . . . . ?
S5 C25 C46 C53 0(2) . . . . ?
S5 C40 C53 C46 0(2) . . . . ?
S6 C1 C52 S8 173.5(14) . . . . ?
S6 C1 C52 C81 -11(4) . . . . ?
S6 C1 C83 C59 0(2) . . . . ?
S7 C66 C86 C14 -1(2) . . . . ?
S8 C52 C81 C79 -1(2) . . . . ?
N1 C18 C44 C42 -180(2) . . . . ?
N1 C18 C44 C74 0(3) . . . . ?
N1 C27 C63 C74 -1(3) . . . . ?
N1 C27 C63 C82 179(2) . . . . ?
N2 C28 C30 C48 3(3) . . . . ?
N2 C28 C30 C92 -178(2) . . . . ?
N2 C28 C32 C16 -8(3) . . . . ?
N2 C28 C32 C85 176.3(19) . . . . ?
N2 C33 C55 C47 -176(2) . . . . ?
N2 C33 C55 C48 1(3) . . . . ?
N3 C39 C48 C30 1(3) . . . . ?
N3 C39 C48 C55 -178(2) . . . . ?
N3 C39 C60 C51 -178.3(18) . . . . ?
N3 C39 C60 C67 3(3) . . . . ?
N3 C72 C92 C30 -3(3) . . . . ?
N3 C72 C92 C71 178.8(18) . . . . ?
C1 S6 C67 C59 3.9(18) . . . . ?
C1 S6 C67 C60 176(2) . . . . ?
C1 C52 C81 C79 -177(2) . . . . ?
C2 C17 C31 C45 179(2) . . . . ?
C2 C38 C84 S8 -177.5(16) . . . . ?
C2 C38 C84 C79 5(4) . . . . ?
C3 C18 C44 C42 -2(3) . . . . ?
C3 C18 C44 C74 178.0(17) . . . . ?
C3 C35 C75 C42 3(3) . . . . ?
C4 C62 C64 C88 177.2(18) . . . . ?
C5 S2 C16 C32 -175.6(19) . . . . ?
C5 S2 C16 C69 -3.4(17) . . . . ?
C5 C36 C69 C16 -4(3) . . . . ?
C5 C40 C53 C46 -179(2) . . . . ?
C6 S4 C37 C54 -175(2) . . . . ?
C6 S4 C37 C77 -3.3(17) . . . . ?
C6 C7 C77 C37 -4(3) . . . . ?
C6 C24 C65 C89 -177(2) . . . . ?
C7 C6 C24 S1 10(3) . . . . ?
C7 C6 C24 C65 -174(3) . . . . ?
C8 C12 C70 C49 -175.0(18) . . . . ?
C8 C34 C50 C22 178.7(18) . . . . ?
C11 S3 C26 C3 175(2) . . . . ?
C11 S3 C26 C13 3.8(17) . . . . ?
C11 C66 C86 C14 -176(2) . . . . ?
C12 C8 C34 C50 -177.0(18) . . . . ?
C15 C25 C46 C53 -180(2) . . . . ?
C16 S2 C5 C36 1.3(18) . . . . ?
C16 S2 C5 C40 -177.9(18) . . . . ?
C16 C32 C85 C71 -173(2) . . . . ?
C17 C2 C38 C84 176(2) . . . . ?
C17 C31 C45 C23 180(2) . . . . ?
C18 N1 C27 C63 0(3) . . . . ?
C18 C3 C26 S3 -4(3) . . . . ?
C18 C3 C26 C13 165(2) . . . . ?
C18 C3 C35 C75 -7(4) . . . . ?
C18 C44 C74 C63 -1(2) . . . . ?
C18 C44 C74 C87 -179(2) . . . . ?
C19 C22 C50 C34 178.7(19) . . . . ?
C20 S7 C66 C11 176.6(19) . . . . ?
C20 S7 C66 C86 1.4(18) . . . . ?
C20 C14 C86 C66 1(3) . . . . ?
C20 C19 C22 C50 178.8(18) . . . . ?
C21 C9 C91 C29 -179(2) . . . . ?
C22 C19 C20 S7 -172.2(17) . . . . ?
C22 C19 C20 C14 6(3) . . . . ?
C24 S1 C68 C56 -180(2) . . . . ?
C24 S1 C68 C89 0.0(19) . . . . ?
C24 C6 C7 C77 178(2) . . . . ?
C24 C65 C89 C68 0(3) . . . . ?
C25 S5 C40 C5 179.4(17) . . . . ?
C25 S5 C40 C53 -0.1(18) . . . . ?
C25 C15 C58 C10 -177.2(18) . . . . ?
C25 C46 C53 C40 -1(3) . . . . ?
C26 S3 C11 C66 -178.2(19) . . . . ?
C26 S3 C11 C78 -3.5(19) . . . . ?
C26 C3 C18 N1 4(4) . . . . ?
C26 C3 C18 C44 -173.7(19) . . . . ?
C26 C3 C35 C75 173(2) . . . . ?
C26 C13 C78 C11 1(3) . . . . ?
C27 N1 C18 C3 -178(2) . . . . ?
C27 N1 C18 C44 0(3) . . . . ?
C27 C63 C74 C44 1(3) . . . . ?
C27 C63 C74 C87 179(2) . . . . ?
C27 C63 C82 C80 177(2) . . . . ?
C28 N2 C33 C55 -1(3) . . . . ?
C28 C30 C48 C39 178(2) . . . . ?
C28 C30 C48 C55 -3(2) . . . . ?
C28 C30 C92 C71 1(3) . . . . ?
C28 C30 C92 C72 -177.4(19) . . . . ?
C28 C32 C85 C71 3(3) . . . . ?
C29 C43 C90 C56 -180(2) . . . . ?
C30 C28 C32 C16 173(2) . . . . ?
C30 C28 C32 C85 -3(3) . . . . ?
C30 C48 C55 C33 1(3) . . . . ?
C30 C48 C55 C47 178.1(17) . . . . ?
C32 C16 C69 C36 176(2) . . . . ?
C32 C28 C30 C48 -177.4(17) . . . . ?
C32 C28 C30 C92 1(3) . . . . ?
C33 N2 C28 C30 -2(3) . . . . ?
C33 N2 C28 C32 179.2(19) . . . . ?
C34 C8 C12 C70 -177.8(19) . . . . ?
C35 C3 C18 N1 -176(2) . . . . ?
C35 C3 C18 C44 6(3) . . . . ?
C35 C3 C26 S3 176.4(17) . . . . ?
C35 C3 C26 C13 -14(3) . . . . ?
C36 C5 C40 S5 6(3) . . . . ?
C36 C5 C40 C53 -174(2) . . . . ?
C37 S4 C6 C7 0.9(17) . . . . ?
C37 S4 C6 C24 -175(2) . . . . ?
C37 C54 C80 C82 -174(2) . . . . ?
C37 C54 C87 N4 -7(3) . . . . ?
C37 C54 C87 C74 171(2) . . . . ?
C38 C2 C17 C31 179(2) . . . . ?
C39 N3 C72 C92 4(3) . . . . ?
C39 C48 C55 C33 180(2) . . . . ?
C39 C48 C55 C47 -3(3) . . . . ?
C39 C60 C67 S6 -4(3) . . . . ?
C39 C60 C67 C59 167(2) . . . . ?
C40 S5 C25 C15 -180.0(19) . . . . ?
C40 S5 C25 C46 -0.2(17) . . . . ?
C40 C5 C36 C69 -179.7(19) . . . . ?
C41 C23 C45 C31 -179(2) . . . . ?
C42 C44 C74 C63 179(3) . . . . ?
C42 C44 C74 C87 1(3) . . . . ?
C43 C29 C91 C9 -179(2) . . . . ?
C44 C42 C75 C35 1(3) . . . . ?
C44 C42 C76 N4 7(3) . . . . ?
C44 C74 C87 N4 0(3) . . . . ?
C44 C74 C87 C54 -178.3(17) . . . . ?
C45 C23 C41 C57 -176(2) . . . . ?
C47 C51 C60 C39 -5(3) . . . . ?
C47 C51 C60 C67 174(2) . . . . ?
C48 C30 C92 C71 179.3(17) . . . . ?
C48 C30 C92 C72 1(3) . . . . ?
C48 C39 C60 C51 7(3) . . . . ?
C48 C39 C60 C67 -172(2) . . . . ?
C51 C47 C55 C33 -178(2) . . . . ?
C51 C47 C55 C48 5(3) . . . . ?
C51 C60 C67 S6 176.9(17) . . . . ?
C51 C60 C67 C59 -12(3) . . . . ?
C52 S8 C84 C38 178.8(19) . . . . ?
C52 S8 C84 C79 -3.2(19) . . . . ?
C52 C1 C83 C59 176(2) . . . . ?
C54 C37 C77 C7 178(2) . . . . ?
C54 C80 C82 C63 3(3) . . . . ?
C55 C47 C51 C60 -1(3) . . . . ?
C56 C68 C89 C65 180(2) . . . . ?
C58 C10 C73 C4 178.9(17) . . . . ?
C58 C15 C25 S5 172.2(15) . . . . ?
C58 C15 C25 C46 -8(3) . . . . ?
C60 C39 C48 C30 175.9(19) . . . . ?
C60 C39 C48 C55 -3(3) . . . . ?
C62 C4 C73 C10 175.6(17) . . . . ?
C63 C74 C87 N4 -178(2) . . . . ?
C63 C74 C87 C54 3(3) . . . . ?
C66 S7 C20 C14 -0.9(19) . . . . ?
C66 S7 C20 C19 177.7(19) . . . . ?
C66 C11 C78 C13 177(2) . . . . ?
C67 S6 C1 C52 -179(2) . . . . ?
C67 S6 C1 C83 -2.4(17) . . . . ?
C67 C59 C83 C1 3(3) . . . . ?
C68 S1 C24 C6 177.2(19) . . . . ?
C68 S1 C24 C65 0.2(19) . . . . ?
C68 C56 C90 C43 -176(2) . . . . ?
C69 C16 C32 C28 -164(2) . . . . ?
C69 C16 C32 C85 12(3) . . . . ?
C72 N3 C39 C48 -3(3) . . . . ?
C72 N3 C39 C60 -178.0(19) . . . . ?
C73 C4 C62 C64 177.7(19) . . . . ?
C73 C10 C58 C15 -177.2(17) . . . . ?
C74 C63 C82 C80 -3(3) . . . . ?
C75 C42 C44 C18 -2(3) . . . . ?
C75 C42 C44 C74 178.4(17) . . . . ?
C75 C42 C76 N4 -175(2) . . . . ?
C76 N4 C87 C54 -179(2) . . . . ?
C76 N4 C87 C74 2(3) . . . . ?
C76 C42 C44 C18 176.1(19) . . . . ?
C76 C42 C44 C74 -4(3) . . . . ?
C76 C42 C75 C35 -177(2) . . . . ?
C77 C37 C54 C80 9(3) . . . . ?
C77 C37 C54 C87 -165(2) . . . . ?
C78 C11 C66 S7 1(3) . . . . ?
C78 C11 C66 C86 175(2) . . . . ?
C78 C13 C26 S3 -3(2) . . . . ?
C78 C13 C26 C3 -174(2) . . . . ?
C80 C54 C87 N4 178(2) . . . . ?
C80 C54 C87 C74 -3(3) . . . . ?
C81 C79 C84 S8 3(3) . . . . ?
C81 C79 C84 C38 -179(2) . . . . ?
C82 C63 C74 C44 -178.8(17) . . . . ?
C82 C63 C74 C87 0(3) . . . . ?
C83 C1 C52 S8 -2(3) . . . . ?
C83 C1 C52 C81 174(2) . . . . ?
C83 C59 C67 S6 -4(2) . . . . ?
C83 C59 C67 C60 -177(2) . . . . ?
C84 S8 C52 C1 179(2) . . . . ?
C84 S8 C52 C81 2.1(18) . . . . ?
C84 C79 C81 C52 -2(3) . . . . ?
C85 C71 C92 C30 -1(3) . . . . ?
C85 C71 C92 C72 177.7(18) . . . . ?
C86 C14 C20 S7 0(2) . . . . ?
C86 C14 C20 C19 -178(2) . . . . ?
C87 N4 C76 C42 -6(3) . . . . ?
C87 C54 C80 C82 0(3) . . . . ?
C90 C56 C68 S1 173.7(18) . . . . ?
C90 C56 C68 C89 -6(4) . . . . ?
C91 C9 C21 C61 179(2) . . . . ?
C91 C29 C43 C90 178(2) . . . . ?
C92 C30 C48 C39 0(3) . . . . ?
C92 C30 C48 C55 179(2) . . . . ?
C92 C71 C85 C32 -2(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.7(3)
2 0.3(3)

####################################################################### 
# 
# 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_123_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2371524'
loop_
_audit_author_name
_audit_author_address
'Honglei Li'
;Changchun Institute of Applied Chemistry
China
;
_audit_update_record             
;
2024-07-17 deposited with the CCDC.	2024-10-15 downloaded from the CCDC.
;
_audit_creation_date             2023-07-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H24 N S2'
_chemical_formula_sum            'C23 H24 N S2'
_chemical_formula_weight         378.55
_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'
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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   5.5886(3)
_cell_length_b                   7.7122(3)
_cell_length_c                   44.122(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.274(2)
_cell_angle_gamma                90
_cell_volume                     1901.19(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9996
_cell_measurement_temperature    173.00
_cell_measurement_theta_max      29.682
_cell_measurement_theta_min      2.681
_shelx_estimated_absorpt_T_max   0.972
_shelx_estimated_absorpt_T_min   0.966
_exptl_absorpt_coefficient_mu    0.287
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'yellowish yellow'
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             804
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0800
_diffrn_reflns_av_unetI/netI     0.0488
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       62
_diffrn_reflns_limit_l_min       -62
_diffrn_reflns_number            47939
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.083
_diffrn_reflns_theta_min         2.681
_diffrn_ambient_temperature      173.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_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                4057
_reflns_number_total             5569
_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 (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.839
_refine_diff_density_min         -0.847
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         5569
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1002
_refine_ls_R_factor_gt           0.0666
_refine_ls_restrained_S_all      1.090
_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)+(0.0655P)²+2.6977P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1557
_refine_ls_wR_factor_ref         0.1747
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 N, C2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
3.a Riding coordinates:
 C2(H2), C14(H14)
3.b Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C18(H18A,H18B), C22(H22A,H22B), C20(H20A,H20B), C21(H21A,
 H21B), C19(H19A,H19B), C23(H23A,H23B)
3.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8), C10(H10), C11(H11), C15(H15)
3.d Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   mixed
_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
S2 S 0.37255(11) 0.18859(9) 0.43437(2) 0.02512(16) Uani 1 1 d . . . . .
S1 S 0.61122(12) 0.57993(9) 0.36985(2) 0.03052(18) Uani 1 1 d . . . . .
C2 C 0.8630(4) -0.5512(3) 0.46720(5) 0.0179(4) Uani 1 1 d . U . . .
H2 H 0.995018 -0.563117 0.454820 0.021 Uiso 1 1 d R U . . .
C3 C 0.7001(4) -0.4163(3) 0.47007(5) 0.0216(5) Uani 1 1 d . . . . .
C7 C 0.5542(4) -0.1303(3) 0.45488(5) 0.0223(5) Uani 1 1 d . . . . .
C5 C 0.3444(4) -0.2902(3) 0.49339(5) 0.0220(5) Uani 1 1 d . . . . .
C4 C 0.5103(4) -0.4261(3) 0.49070(5) 0.0203(5) Uani 1 1 d . . . . .
N N 0.8412(4) -0.6881(3) 0.48445(5) 0.0333(5) Uani 1 1 d . U . . .
C13 C 0.4476(4) 0.4700(3) 0.39660(6) 0.0233(5) Uani 1 1 d . . . . .
C6 C 0.3675(4) -0.1433(3) 0.47538(5) 0.0231(5) Uani 1 1 d . . . . .
H6 H 0.255797 -0.051153 0.477016 0.028 Uiso 1 1 calc R U . . .
C8 C 0.7181(5) -0.2677(3) 0.45242(6) 0.0240(5) Uani 1 1 d . . . . .
H8 H 0.843881 -0.258785 0.438377 0.029 Uiso 1 1 calc R U . . .
C12 C 0.5340(4) 0.3057(3) 0.40833(5) 0.0230(5) Uani 1 1 d . . . . .
C9 C 0.5843(4) 0.0237(3) 0.43573(6) 0.0236(5) Uani 1 1 d . . . . .
C10 C 0.7684(5) 0.0622(4) 0.41703(6) 0.0282(6) Uani 1 1 d . . . . .
H10 H 0.902946 -0.011503 0.414684 0.034 Uiso 1 1 calc R U . . .
C16 C 0.4049(5) 0.7474(4) 0.36717(6) 0.0260(5) Uani 1 1 d . . . . .
C11 C 0.7413(5) 0.2205(3) 0.40156(6) 0.0282(6) Uani 1 1 d . . . . .
H11 H 0.855013 0.264077 0.387799 0.034 Uiso 1 1 calc R U . . .
C14 C 0.2436(5) 0.5595(4) 0.40304(6) 0.0290(6) Uani 1 1 d . . . . .
H14 H 0.114187 0.539461 0.416434 0.035 Uiso 1 1 d R U . . .
C17 C 0.4463(5) 0.8945(4) 0.34580(6) 0.0310(6) Uani 1 1 d . . . . .
H17A H 0.452979 0.847797 0.324939 0.037 Uiso 1 1 calc R U . . .
H17B H 0.604094 0.946858 0.350760 0.037 Uiso 1 1 calc R U . . .
C18 C 0.2571(5) 1.0362(4) 0.34643(6) 0.0294(6) Uani 1 1 d . . . . .
H18A H 0.254172 1.087516 0.366993 0.035 Uiso 1 1 calc R U . . .
H18B H 0.097873 0.984586 0.342034 0.035 Uiso 1 1 calc R U . . .
C22 C -0.0099(5) 1.6109(4) 0.29812(6) 0.0309(6) Uani 1 1 d . . . . .
H22A H -0.001526 1.672281 0.317824 0.037 Uiso 1 1 calc R U . . .
H22B H -0.173886 1.564060 0.295410 0.037 Uiso 1 1 calc R U . . .
C20 C 0.1218(5) 1.3253(4) 0.32317(6) 0.0324(6) Uani 1 1 d . . . . .
H20A H 0.124966 1.382412 0.343273 0.039 Uiso 1 1 calc R U . . .
H20B H -0.039965 1.275772 0.319773 0.039 Uiso 1 1 calc R U . . .
C15 C 0.2212(5) 0.7163(4) 0.38619(6) 0.0303(6) Uani 1 1 d . . . . .
H15 H 0.089218 0.792911 0.388063 0.036 Uiso 1 1 calc R U . . .
C21 C 0.1675(5) 1.4613(4) 0.29882(7) 0.0328(6) Uani 1 1 d . . . . .
H21A H 0.330577 1.508831 0.302113 0.039 Uiso 1 1 calc R U . . .
H21B H 0.163116 1.403615 0.278773 0.039 Uiso 1 1 calc R U . . .
C19 C 0.3048(5) 1.1788(4) 0.32340(7) 0.0328(6) Uani 1 1 d . . . . .
H19A H 0.465323 1.228373 0.327752 0.039 Uiso 1 1 calc R U . . .
H19B H 0.307455 1.126448 0.302926 0.039 Uiso 1 1 calc R U . . .
C23 C 0.0380(6) 1.7399(4) 0.27278(7) 0.0370(7) Uani 1 1 d . . . . .
H23A H 0.200362 1.788939 0.275872 0.044 Uiso 1 1 calc R U . . .
H23B H 0.034850 1.677428 0.253174 0.044 Uiso 1 1 calc R U . . .
C24 C -0.1416(7) 1.8872(5) 0.27113(8) 0.0505(9) Uani 1 1 d . . . . .
H24A H -0.101790 1.964892 0.254407 0.076 Uiso 1 1 calc R U . . .
H24B H -0.136298 1.951965 0.290246 0.076 Uiso 1 1 calc R U . . .
H24C H -0.302667 1.839940 0.267680 0.076 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S2 C12 1.731(3) . ?
S2 C9 1.737(3) . ?
S1 C13 1.731(3) . ?
S1 C16 1.733(3) . ?
C2 H2 0.9321 . ?
C2 C3 1.390(3) . ?
C2 N 1.309(3) . ?
C3 C4 1.415(3) . ?
C3 C8 1.390(4) . ?
C7 C6 1.399(3) . ?
C7 C8 1.406(4) . ?
C7 C9 1.470(4) . ?
C5 C4 1.406(3) . ?
C5 N 1.450(3) 3_646 ?
C5 C6 1.391(3) . ?
C4 C4 1.411(5) 3_646 ?
C13 C12 1.448(4) . ?
C13 C14 1.368(4) . ?
C6 H6 0.9500 . ?
C8 H8 0.9500 . ?
C12 C11 1.370(4) . ?
C9 C10 1.366(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.405(4) . ?
C16 C17 1.497(4) . ?
C16 C15 1.361(4) . ?
C11 H11 0.9500 . ?
C14 H14 0.9567 . ?
C14 C15 1.424(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.521(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.525(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C21 1.521(4) . ?
C22 C23 1.524(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.526(4) . ?
C20 C19 1.524(4) . ?
C15 H15 0.9500 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.517(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C12 S2 C9 92.29(12) . . ?
C13 S1 C16 92.90(13) . . ?
C3 C2 H2 131.0 . . ?
N C2 H2 110.3 . . ?
N C2 C3 118.7(2) . . ?
C2 C3 C4 121.4(2) . . ?
C2 C3 C8 120.7(2) . . ?
C8 C3 C4 117.9(2) . . ?
C6 C7 C8 119.5(2) . . ?
C6 C7 C9 121.7(2) . . ?
C8 C7 C9 118.8(2) . . ?
C4 C5 N 117.0(2) . 3_646 ?
C6 C5 C4 119.2(2) . . ?
C6 C5 N 123.8(2) . 3_646 ?
C5 C4 C3 121.4(2) . . ?
C5 C4 C4 119.4(3) . 3_646 ?
C4 C4 C3 119.3(3) 3_646 . ?
C2 N C5 124.2(2) . 3_646 ?
C12 C13 S1 119.71(19) . . ?
C14 C13 S1 110.5(2) . . ?
C14 C13 C12 129.8(2) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 C7 120.5(2) . . ?
C5 C6 H6 119.7 . . ?
C3 C8 C7 121.5(2) . . ?
C3 C8 H8 119.2 . . ?
C7 C8 H8 119.2 . . ?
C13 C12 S2 121.30(19) . . ?
C11 C12 S2 110.51(19) . . ?
C11 C12 C13 128.2(2) . . ?
C7 C9 S2 121.64(19) . . ?
C10 C9 S2 110.0(2) . . ?
C10 C9 C7 128.4(2) . . ?
C9 C10 H10 123.0 . . ?
C9 C10 C11 114.1(2) . . ?
C11 C10 H10 123.0 . . ?
C17 C16 S1 119.7(2) . . ?
C15 C16 S1 109.7(2) . . ?
C15 C16 C17 130.6(3) . . ?
C12 C11 C10 113.2(2) . . ?
C12 C11 H11 123.4 . . ?
C10 C11 H11 123.4 . . ?
C13 C14 H14 133.8 . . ?
C13 C14 C15 112.6(2) . . ?
C15 C14 H14 113.6 . . ?
C16 C17 H17A 108.6 . . ?
C16 C17 H17B 108.6 . . ?
C16 C17 C18 114.6(2) . . ?
H17A C17 H17B 107.6 . . ?
C18 C17 H17A 108.6 . . ?
C18 C17 H17B 108.6 . . ?
C17 C18 H18A 109.2 . . ?
C17 C18 H18B 109.2 . . ?
C17 C18 C19 112.0(2) . . ?
H18A C18 H18B 107.9 . . ?
C19 C18 H18A 109.2 . . ?
C19 C18 H18B 109.2 . . ?
H22A C22 H22B 107.8 . . ?
C21 C22 H22A 109.1 . . ?
C21 C22 H22B 109.1 . . ?
C21 C22 C23 112.6(2) . . ?
C23 C22 H22A 109.1 . . ?
C23 C22 H22B 109.1 . . ?
H20A C20 H20B 107.8 . . ?
C21 C20 H20A 109.0 . . ?
C21 C20 H20B 109.0 . . ?
C19 C20 H20A 109.0 . . ?
C19 C20 H20B 109.0 . . ?
C19 C20 C21 113.0(2) . . ?
C16 C15 C14 114.4(2) . . ?
C16 C15 H15 122.8 . . ?
C14 C15 H15 122.8 . . ?
C22 C21 C20 114.6(2) . . ?
C22 C21 H21A 108.6 . . ?
C22 C21 H21B 108.6 . . ?
C20 C21 H21A 108.6 . . ?
C20 C21 H21B 108.6 . . ?
H21A C21 H21B 107.6 . . ?
C18 C19 H19A 108.7 . . ?
C18 C19 H19B 108.7 . . ?
C20 C19 C18 114.3(2) . . ?
C20 C19 H19A 108.7 . . ?
C20 C19 H19B 108.7 . . ?
H19A C19 H19B 107.6 . . ?
C22 C23 H23A 108.9 . . ?
C22 C23 H23B 108.9 . . ?
H23A C23 H23B 107.7 . . ?
C24 C23 C22 113.4(3) . . ?
C24 C23 H23A 108.9 . . ?
C24 C23 H23B 108.9 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S2 C12 C11 C10 0.4(3) . . . . ?
S2 C9 C10 C11 -0.4(3) . . . . ?
S1 C13 C12 S2 -178.32(14) . . . . ?
S1 C13 C12 C11 1.7(4) . . . . ?
S1 C13 C14 C15 0.1(3) . . . . ?
S1 C16 C17 C18 -177.8(2) . . . . ?
S1 C16 C15 C14 0.1(3) . . . . ?
C2 C3 C4 C5 -179.4(2) . . . . ?
C2 C3 C4 C4 1.7(4) . . . 3_646 ?
C2 C3 C8 C7 179.7(2) . . . . ?
C3 C2 N C5 0.3(4) . . . 3_646 ?
C7 C9 C10 C11 179.5(3) . . . . ?
C4 C3 C8 C7 0.2(4) . . . . ?
C4 C5 C6 C7 -0.2(4) . . . . ?
N C2 C3 C4 -1.2(4) . . . . ?
N C2 C3 C8 179.3(2) . . . . ?
N C5 C4 C3 -179.1(2) 3_646 . . . ?
N C5 C4 C4 -0.1(4) 3_646 . . 3_646 ?
N C5 C6 C7 178.8(2) 3_646 . . . ?
C13 S1 C16 C17 -179.4(2) . . . . ?
C13 S1 C16 C15 0.0(2) . . . . ?
C13 C12 C11 C10 -179.6(3) . . . . ?
C13 C14 C15 C16 -0.2(4) . . . . ?
C6 C7 C8 C3 -0.4(4) . . . . ?
C6 C7 C9 S2 -7.1(3) . . . . ?
C6 C7 C9 C10 173.1(3) . . . . ?
C6 C5 C4 C3 0.0(4) . . . . ?
C6 C5 C4 C4 178.9(3) . . . 3_646 ?
C8 C3 C4 C5 0.0(4) . . . . ?
C8 C3 C4 C4 -178.9(3) . . . 3_646 ?
C8 C7 C6 C5 0.4(4) . . . . ?
C8 C7 C9 S2 172.98(19) . . . . ?
C8 C7 C9 C10 -6.9(4) . . . . ?
C12 S2 C9 C7 -179.3(2) . . . . ?
C12 S2 C9 C10 0.6(2) . . . . ?
C12 C13 C14 C15 -179.0(3) . . . . ?
C9 S2 C12 C13 179.4(2) . . . . ?
C9 S2 C12 C11 -0.6(2) . . . . ?
C9 C7 C6 C5 -179.5(2) . . . . ?
C9 C7 C8 C3 179.5(2) . . . . ?
C9 C10 C11 C12 0.0(4) . . . . ?
C16 S1 C13 C12 179.2(2) . . . . ?
C16 S1 C13 C14 -0.1(2) . . . . ?
C16 C17 C18 C19 -178.0(2) . . . . ?
C14 C13 C12 S2 0.7(4) . . . . ?
C14 C13 C12 C11 -179.3(3) . . . . ?
C17 C16 C15 C14 179.4(3) . . . . ?
C17 C18 C19 C20 -179.5(2) . . . . ?
C15 C16 C17 C18 2.9(5) . . . . ?
C21 C22 C23 C24 178.3(3) . . . . ?
C21 C20 C19 C18 -177.1(2) . . . . ?
C19 C20 C21 C22 -179.3(3) . . . . ?
C23 C22 C21 C20 -178.0(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
