#------------------------------------------------------------------------------
#$Date: 2024-09-06 02:19:37 +0300 (Fri, 06 Sep 2024) $
#$Revision: 294439 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/34/7133451.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7133451
loop_
_publ_author_name
'Choudhary, Kavita'
'Deshpande, Akanksha Santosh'
'Singh, Vinod K.'
_publ_section_title
;
 Ag(I)-catalyzed asymmetric (2+4) annulation reaction of 5-alkenyl
 thiazolones: synthesis of enantioenriched
 spiro[cyclohexenamines-thiazolones].
;
_journal_issue                   68
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              9062
_journal_page_last               9065
_journal_paper_doi               10.1039/d4cc02957g
_journal_volume                  60
_journal_year                    2024
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C27 H17.35 N3 O S, C27 H18 N3 O S, 2[C4H8O2]'
_chemical_formula_sum            'C62 H51.35 N6 O6 S2'
_chemical_formula_weight         1040.56
_chemical_name_systematic        KC1247
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-05-30
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2023.11.24 svn.r209d9fb2 for OlexSys, GUI svn.r6869)
;
_audit_update_record
;
2024-05-30 deposited with the CCDC.	2024-07-31 downloaded from the CCDC.
;
_cell_angle_alpha                95.1110(10)
_cell_angle_beta                 94.0180(10)
_cell_angle_gamma                111.2480(10)
_cell_formula_units_Z            1
_cell_length_a                   10.2217(3)
_cell_length_b                   11.1542(3)
_cell_length_c                   13.1904(4)
_cell_measurement_reflns_used    9942
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.32
_cell_volume                     1387.58(7)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_unetI/netI     0.0515
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22504
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.340
_diffrn_reflns_theta_min         2.791
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.153
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6854
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1387 before and 0.0521 after correction.
The Ratio of minimum to maximum transmission is 0.9191.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_description       needle
_exptl_crystal_F_000             545
_exptl_crystal_preparation       'SOLVENT EVAPORATION'
_exptl_crystal_recrystallization_method 'SOLVENT EVAPORATION'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.484
_refine_diff_density_min         -0.639
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details
;
 Flack x determined using 5130 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.14(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     634
_refine_ls_number_reflns         13649
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0576
_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)+(0.0725P)²+0.6252P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1424
_refine_ls_wR_factor_ref         0.1486
_reflns_Friedel_coverage         0.980
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.975
_reflns_number_gt                12329
_reflns_number_total             13649
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc02957g2.cif
_cod_data_source_block           27octb_0m
_cod_depositor_comments          'Adding full bibliography for 7133451.cif.'
_cod_database_code               7133451
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.970
_shelx_estimated_absorpt_t_min   0.970
_olex2_refinement_description
;
1. Restrained distances
 C18-C28 \\sim C18-C22
 with sigma of 0.02
 C28-C29 \\sim C22-C23
 with sigma of 0.02
 C28-C33 \\sim C22-C27
 with sigma of 0.02
 C29-C30 \\sim C23-C24
 with sigma of 0.02
 C33-C32 \\sim C27-C26
 with sigma of 0.02
 C30-C31 \\sim C24-C25
 with sigma of 0.02
 C32-C31 \\sim C26-C25
 with sigma of 0.02
 C18-C29 \\sim C18-C23
 with sigma of 0.04
 C18-C33 \\sim C18-C27
 with sigma of 0.04
 C28-C30 \\sim C22-C24
 with sigma of 0.04
 C28-C32 \\sim C22-C26
 with sigma of 0.04
 C29-C33 \\sim C23-C27
 with sigma of 0.04
 C29-C31 \\sim C23-C25
 with sigma of 0.04
 C33-C31 \\sim C27-C25
 with sigma of 0.04
 C30-C32 \\sim C24-C26
 with sigma of 0.04
 C13-C4 \\sim C13-C10
 with sigma of 0.02
 C4-C5 \\sim C10-C11
 with sigma of 0.02
 C4-C3 \\sim C10-C9
 with sigma of 0.02
 C2-C1 \\sim C8-C7
 with sigma of 0.02
 C2-C3 \\sim C8-C9
 with sigma of 0.02
 C1-C6 \\sim C7-C12
 with sigma of 0.02
 C5-C6 \\sim C11-C12
 with sigma of 0.02
 C13-C5 \\sim C13-C11
 with sigma of 0.04
 C13-C3 \\sim C13-C9
 with sigma of 0.04
 C4-C2 \\sim C10-C8
 with sigma of 0.04
 C4-C6 \\sim C10-C12
 with sigma of 0.04
 C2-C6 \\sim C8-C12
 with sigma of 0.04
 C1-C5 \\sim C7-C11
 with sigma of 0.04
 C1-C3 \\sim C7-C9
 with sigma of 0.04
 C5-C3 \\sim C11-C9
 with sigma of 0.04
 C19-C18 \\sim C19-C18A
 with sigma of 0.02
 C18-C17 \\sim C18A-C17
 with sigma of 0.02
 C18-C28 \\sim C18A-C28
 with sigma of 0.02
 C18-C22 \\sim C18A-C22
 with sigma of 0.02
 C16-C17 \\sim C16-C17A
 with sigma of 0.02
 C18-C17 \\sim C18-C17A
 with sigma of 0.02
 C17-C21 \\sim C17A-C21A
 with sigma of 0.02
 C17-C18A \\sim C17A-C18A
 with sigma of 0.02
 C21-N6 \\sim C21A-N6A
 with sigma of 0.02
 C16-C21 \\sim C16-C21A
 with sigma of 0.04
 C18-C21 \\sim C18-C21A
 with sigma of 0.04
 C17-N6 \\sim C17A-N6A
 with sigma of 0.04
 C21-C18A \\sim C21A-C18A
 with sigma of 0.04
 C72-C67 \\sim C72A-C67A
 with sigma of 0.02
 C72-C71 \\sim C72A-C71A
 with sigma of 0.02
 C67-C68 \\sim C67A-C68A
 with sigma of 0.02
 C68-C69 \\sim C68A-C69A
 with sigma of 0.02
 C69-C70 \\sim C69A-C70A
 with sigma of 0.02
 C71-C70 \\sim C71A-C70A
 with sigma of 0.02
 C72-C68 \\sim C72A-C68A
 with sigma of 0.04
 C72-C70 \\sim C72A-C70A
 with sigma of 0.04
 C67-C69 \\sim C67A-C69A
 with sigma of 0.04
 C67-C71 \\sim C67A-C71A
 with sigma of 0.04
 C68-C70 \\sim C68A-C70A
 with sigma of 0.04
 C69-C71 \\sim C69A-C71A
 with sigma of 0.04
 C60-C59 \\sim C60A-C59A
 with sigma of 0.02
 C59-C58 \\sim C59A-C58A
 with sigma of 0.02
 C56-C57 \\sim C56A-C57A
 with sigma of 0.02
 C58-C57 \\sim C58A-C57A
 with sigma of 0.02
 C60-C43 \\sim C60A-C43
 with sigma of 0.04
 C60-C56 \\sim C60A-C56A
 with sigma of 0.04
 C60-C58 \\sim C60A-C58A
 with sigma of 0.04
 C43-C56 \\sim C43-C56A
 with sigma of 0.04
 C59-C57 \\sim C59A-C57A
 with sigma of 0.04
 C56-C58 \\sim C56A-C58A
 with sigma of 0.04
2. Uiso/Uaniso restraints and constraints
Uanis(C17) = Uanis(C21) = Uanis(N6)
Uanis(C31) = Uanis(C32) = Uanis(C30) = Uanis(C56) = Uanis(C57) = Uanis(C58)
Uanis(C58) = Uanis(C57) = Uanis(C56) = Uanis(C30) = Uanis(C31) = Uanis(C32)
Uanis(C26) = Uanis(C24) = Uanis(C25) = Uanis(C27) = Uanis(C23) = Uanis(C22) =
Uanis(C33) = Uanis(C32) = Uanis(C31) = Uanis(C30) = Uanis(C29) = Uanis(C28)
Uanis(C55) = Uanis(C60) = Uanis(C59)
Uanis(C55) = Uanis(C60) = Uanis(C59) = Uanis(C58) = Uanis(C57) = Uanis(C56)
Uanis(C71A) = Uanis(C71)
Uanis(C12) = Uanis(C7) = Uanis(C8) = Uanis(C10) = Uanis(C2) = Uanis(C1) =
Uanis(C6) = Uanis(C3) = Uanis(C9) = Uanis(C11) = Uanis(C5) = Uanis(C4)
3. Rigid body (RIGU) restrains
 C57, C58, C56, C30, C31, C32
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: C60(0.45) H60(0.45) H43(0.45) C59(0.45) H59(0.45) C56(0.45)
 H56(0.45) C4(0.45) C2(0.45) H2(0.45) C1(0.45) H1(0.45) C5(0.45) H5(0.45)
 C58(0.55) H58(0.55) C6(0.45) H6(0.45) C57(0.45) H57(0.45) C3(0.45) H3(0.45)
 C18(0.45) C17(0.45) C21(0.45) N6(0.45) C28(0.45) C29(0.45) H29(0.45) C33(0.45)
 H33(0.45) C30(0.45) H30(0.45) C32(0.45) H32(0.45) C31(0.45) H31(0.45)
 C22(0.55) C27(0.55) H27(0.55) C26(0.55) H26(0.55) C25(0.55) H25(0.55)
 C24(0.55) H24(0.55) C23(0.55) H23(0.55) C72(0.45) H72(0.45) C67(0.45)
 C68(0.45) H68(0.45) C69(0.45) H69(0.45) C71(0.45) H71(0.45) C70(0.45)
 H70(0.45) C10(0.55) C8(0.55) H8(0.55) C7(0.55) H7(0.55) C11(0.55) H11(0.55)
 C12(0.55) H12(0.55) C9(0.55) H9(0.55) C18A(0.55) C17A(0.55) C21A(0.55)
 N6A(0.55) C72A(0.55) H72A(0.55) C67A(0.55) C68A(0.55) H68A(0.55) C69A(0.55)
 H69A(0.55) C71A(0.55) H71A(0.55) C70A(0.55) H70A(0.55) C60A(0.55) C59A(0.55)
 H59A(0.55) C56A(0.55) C58A(0.45) H58A(0.45) C57A(0.55) H57A(0.55)
5.a Ternary CH refined with riding coordinates:
 C43(H43), C20(H20)
5.b Aromatic/amide H refined with riding coordinates:
 C51(H51), C60(H60), C39(H39), C37(H37), C35(H35), C38(H38), C50(H50),
 C52(H52), C42(H42), C36(H36), C54(H54), C53(H53), C59(H59), C56(H56), C2(H2),
 C1(H1), C5(H5), C58(H58), C6(H6), C57(H57), C3(H3), C29(H29), C33(H33),
 C30(H30), C32(H32), C31(H31), C27(H27), C26(H26), C25(H25), C24(H24), C23(H23),
  C72(H72), C68(H68), C69(H69), C71(H71), C70(H70), C8(H8), C7(H7), C11(H11),
 C12(H12), C9(H9), C72A(H72A), C68A(H68A), C69A(H69A), C71A(H71A), C70A(H70A),
 C59A(H59A), C58A(H58A), C57A(H57A)
5.c X=CH2 refined with riding coordinates:
 N2(H2A,H2B), N5(H5A,H5B)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_exptl_crystal_mounting_method 'SILICON RING'
_olex2_submission_original_sample_id KC1247
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
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 0.37471(8) 0.77680(8) 0.95941(7) 0.02718(19) Uani 1 1 d . . . . .
S2 S 0.07972(12) 0.23651(9) 0.10841(10) 0.0483(3) Uani 1 1 d . . . . .
O2 O 0.6398(2) 0.6416(3) 1.0736(2) 0.0300(5) Uani 1 1 d . . . . .
O1 O 0.4382(3) 0.3558(3) 0.0033(2) 0.0329(6) Uani 1 1 d . . . . .
N1 N 0.4197(3) 0.6381(3) 1.0986(2) 0.0204(5) Uani 1 1 d . . . . .
N4 N 0.2202(3) 0.3606(3) -0.0331(3) 0.0293(6) Uani 1 1 d . . . . .
N2 N 0.5011(3) 0.5587(3) 0.8463(2) 0.0290(6) Uani 1 1 d . . . . .
H2A H 0.499262 0.517652 0.787520 0.035 Uiso 1 1 calc R U . . .
H2B H 0.472287 0.516386 0.897015 0.035 Uiso 1 1 calc R U . . .
C47 C 0.5415(3) 0.6722(3) 1.0507(3) 0.0224(6) Uani 1 1 d . . . . .
C48 C 0.3281(3) 0.6821(3) 1.0585(3) 0.0201(6) Uani 1 1 d . . . . .
C51 C -0.0456(4) 0.6600(4) 1.0726(4) 0.0376(9) Uani 1 1 d . . . . .
H51 H -0.113852 0.681468 1.036477 0.045 Uiso 1 1 calc R U . . .
C49 C 0.1895(3) 0.6561(3) 1.0945(3) 0.0240(7) Uani 1 1 d . . . . .
C14 C 0.3185(4) 0.3264(3) 0.0218(3) 0.0229(6) Uani 1 1 d . . . . .
C60 C 0.774(3) 0.954(3) 1.1733(15) 0.0452(5) Uani 0.45 1 d D . P A 1
H60 H 0.825026 0.900185 1.167442 0.054 Uiso 0.45 1 calc R U P A 1
C39 C 0.0589(4) -0.0303(3) -0.0424(3) 0.0328(8) Uani 1 1 d . . . . .
H39 H 0.001860 -0.032746 0.009852 0.039 Uiso 1 1 calc R U . . .
C37 C 0.0827(5) -0.0972(4) -0.2154(3) 0.0377(9) Uani 1 1 d . . . . .
H37 H 0.042926 -0.145153 -0.278763 0.045 Uiso 1 1 calc R U . . .
C35 C 0.2859(4) 0.0423(4) -0.1028(3) 0.0300(7) Uani 1 1 d . . . . .
H35 H 0.382485 0.090156 -0.091882 0.036 Uiso 1 1 calc R U . . .
C38 C -0.0012(4) -0.0968(4) -0.1381(3) 0.0354(8) Uani 1 1 d . . . . .
H38 H -0.098318 -0.141453 -0.150182 0.042 Uiso 1 1 calc R U . . .
C50 C 0.0868(4) 0.6873(3) 1.0380(3) 0.0305(8) Uani 1 1 d . . . . .
H50 H 0.107052 0.725639 0.978327 0.037 Uiso 1 1 calc R U . . .
C34 C 0.2029(4) 0.0400(3) -0.0233(3) 0.0264(7) Uani 1 1 d . . . . .
C52 C -0.0750(4) 0.6015(4) 1.1599(4) 0.0464(11) Uani 1 1 d . . . . .
H52 H -0.163349 0.584250 1.182716 0.056 Uiso 1 1 calc R U . . .
C42 C 0.6756(4) 0.9640(3) 0.8981(3) 0.0309(8) Uani 1 1 d . . . . .
H42 H 0.702583 1.053384 0.911936 0.037 Uiso 1 1 calc R U . . .
N5 N 0.4066(5) 0.4319(3) 0.2303(3) 0.0491(10) Uani 1 1 d . . . . .
H5A H 0.459224 0.466169 0.287091 0.059 Uiso 1 1 calc R U . . .
H5B H 0.397247 0.480367 0.185351 0.059 Uiso 1 1 calc R U . . .
C13 C 0.0981(4) 0.3232(3) 0.0027(4) 0.0399(10) Uani 1 1 d D . . . .
C43 C 0.6729(4) 0.8846(3) 0.9847(3) 0.0276(7) Uani 1 1 d D . . . .
H43 H 0.756189 0.860964 0.982424 0.033 Uiso 0.45 1 calc R U P B 1
C41 C 0.6397(5) 0.9074(4) 0.8012(3) 0.0387(9) Uani 1 1 d . . . . .
C55 C 0.6878(6) 0.9567(4) 1.0903(3) 0.0452(5) Uani 1 1 d . . . . .
C36 C 0.2260(5) -0.0260(4) -0.1984(3) 0.0377(9) Uani 1 1 d . . . . .
H36 H 0.282482 -0.023793 -0.250980 0.045 Uiso 1 1 calc R U . . .
C40 C 0.5971(5) 0.7646(3) 0.7831(3) 0.0353(8) Uani 1 1 d . . . . .
C54 C 0.1570(4) 0.5969(4) 1.1829(3) 0.0335(8) Uani 1 1 d . . . . .
H54 H 0.224612 0.576773 1.220973 0.040 Uiso 1 1 calc R U . . .
N3 N 0.6065(8) 0.6530(4) 0.6076(3) 0.0807(19) Uani 1 1 d . . . . .
C45 C 0.5485(4) 0.6873(3) 0.8588(3) 0.0275(7) Uani 1 1 d . . . . .
C44 C 0.5440(3) 0.7559(3) 0.9631(2) 0.0209(6) Uani 1 1 d . . . . .
C20 C 0.2716(5) 0.1085(3) 0.0833(3) 0.0327(8) Uani 1 1 d . . . . .
H20 H 0.372343 0.123518 0.084558 0.039 Uiso 1 1 calc R U . . .
C16 C 0.3390(6) 0.3030(3) 0.2120(3) 0.0440(11) Uani 1 1 d D . . . .
C46 C 0.6021(7) 0.7039(4) 0.6841(3) 0.0555(14) Uani 1 1 d . . . . .
C53 C 0.0226(5) 0.5680(4) 1.2139(4) 0.0441(10) Uani 1 1 d . . . . .
H53 H -0.000599 0.525775 1.271625 0.053 Uiso 1 1 calc R U . . .
C15 C 0.2623(4) 0.2441(3) 0.1096(3) 0.0291(7) Uani 1 1 d . . . . .
C59 C 0.788(2) 1.0302(17) 1.2678(13) 0.0452(5) Uani 0.45 1 d D . P A 1
H59 H 0.870141 1.047792 1.311331 0.054 Uiso 0.45 1 calc R U P A 1
C56 C 0.6284(17) 1.0623(12) 1.0975(9) 0.0452(5) Uani 0.45 1 d D . P A 1
H56 H 0.581681 1.078025 1.040140 0.054 Uiso 0.45 1 calc R U P A 1
C4 C -0.0121(13) 0.3570(15) -0.0593(10) 0.0538(10) Uani 0.45 1 d D . P C 1
C2 C -0.2442(12) 0.3578(11) -0.0703(12) 0.0538(10) Uani 0.45 1 d D . P C 1
H2 H -0.330958 0.334666 -0.044216 0.065 Uiso 0.45 1 calc R U P C 1
C1 C -0.2263(11) 0.4216(10) -0.1548(10) 0.0538(10) Uani 0.45 1 d D . P C 1
H1 H -0.298542 0.441775 -0.186426 0.065 Uiso 0.45 1 calc R U P C 1
C19 C 0.2185(8) 0.0266(4) 0.1667(3) 0.0608(16) Uani 1 1 d D . . . .
C5 C 0.0173(12) 0.4243(11) -0.1448(10) 0.0538(10) Uani 0.45 1 d D . P C 1
H5 H 0.105542 0.446858 -0.168545 0.065 Uiso 0.45 1 calc R U P C 1
C58 C 0.7328(13) 1.1119(10) 1.2763(8) 0.0452(5) Uani 0.55 1 d . . P A 2
H58 H 0.772785 1.186952 1.322483 0.054 Uiso 0.55 1 calc R U P A 2
C6 C -0.0884(12) 0.4568(10) -0.1935(10) 0.0538(10) Uani 0.45 1 d D . P C 1
H6 H -0.071173 0.500933 -0.250655 0.065 Uiso 0.45 1 calc R U P C 1
C57 C 0.6450(14) 1.1359(11) 1.1921(8) 0.0452(5) Uani 0.45 1 d D . P A 1
H57 H 0.623372 1.209917 1.201511 0.054 Uiso 0.45 1 calc R U P A 1
C3 C -0.1442(11) 0.3275(11) -0.0240(11) 0.0538(10) Uani 0.45 1 d D . P C 1
H3 H -0.162291 0.285216 0.034105 0.065 Uiso 0.45 1 calc R U P C 1
C18 C 0.2117(10) 0.0778(10) 0.2661(8) 0.026(2) Uani 0.45 1 d D . P D 1
C17 C 0.2945(11) 0.2182(10) 0.2884(7) 0.0277(10) Uani 0.45 1 d D . P D 1
C21 C 0.3637(11) 0.2762(8) 0.3902(6) 0.0277(10) Uani 0.45 1 d D . P D 1
N6 N 0.4154(8) 0.3273(7) 0.4691(6) 0.0277(10) Uani 0.45 1 d D . P D 1
C28 C 0.1575(13) 0.0035(9) 0.3492(7) 0.0452(5) Uani 0.45 1 d D . P D 1
C29 C 0.1039(13) 0.0514(9) 0.4305(7) 0.0452(5) Uani 0.45 1 d D . P D 1
H29 H 0.108232 0.136443 0.435581 0.054 Uiso 0.45 1 calc R U P D 1
C33 C 0.1596(12) -0.1228(9) 0.3452(7) 0.0452(5) Uani 0.45 1 d D . P D 1
H33 H 0.202795 -0.154551 0.295385 0.054 Uiso 0.45 1 calc R U P D 1
C30 C 0.0445(12) -0.0259(9) 0.5036(7) 0.0452(5) Uani 0.45 1 d D . P D 1
H30 H 0.000861 0.002499 0.554931 0.054 Uiso 0.45 1 calc R U P D 1
C32 C 0.0909(12) -0.2007(9) 0.4228(7) 0.0452(5) Uani 0.45 1 d D . P D 1
H32 H 0.075495 -0.288598 0.416619 0.054 Uiso 0.45 1 calc R U P D 1
C31 C 0.0524(12) -0.1504(9) 0.4976(7) 0.0452(5) Uani 0.45 1 d D . P D 1
H31 H 0.027419 -0.197541 0.552661 0.054 Uiso 0.45 1 calc R U P D 1
C22 C 0.2489(11) 0.0058(8) 0.3499(6) 0.0452(5) Uani 0.55 1 d D . P D 2
C27 C 0.2879(10) -0.1051(7) 0.3493(6) 0.0452(5) Uani 0.55 1 d D . P D 2
H27 H 0.341934 -0.124324 0.301194 0.054 Uiso 0.55 1 calc R U P D 2
C26 C 0.2365(10) -0.1855(8) 0.4297(6) 0.0452(5) Uani 0.55 1 d D . P D 2
H26 H 0.239893 -0.267929 0.424862 0.054 Uiso 0.55 1 calc R U P D 2
C25 C 0.1867(10) -0.1468(7) 0.5067(6) 0.0452(5) Uani 0.55 1 d D . P D 2
H25 H 0.171591 -0.194671 0.561876 0.054 Uiso 0.55 1 calc R U P D 2
C24 C 0.1543(10) -0.0362(7) 0.5112(6) 0.0452(5) Uani 0.55 1 d D . P D 2
H24 H 0.113059 -0.012998 0.566467 0.054 Uiso 0.55 1 calc R U P D 2
C23 C 0.1851(11) 0.0405(8) 0.4300(6) 0.0452(5) Uani 0.55 1 d D . P D 2
H23 H 0.162463 0.114073 0.430564 0.054 Uiso 0.55 1 calc R U P D 2
C72 C 0.8098(13) 1.0991(8) 0.7269(7) 0.036(2) Uani 0.45 1 d D . P E 1
H72 H 0.879004 1.117299 0.781875 0.043 Uiso 0.45 1 calc R U P E 1
C67 C 0.6823(14) 0.9898(8) 0.7208(8) 0.027(2) Uani 0.45 1 d D . P E 1
C68 C 0.5844(16) 0.9607(9) 0.6391(9) 0.041(2) Uani 0.45 1 d D . P E 1
H68 H 0.506802 0.883123 0.632497 0.049 Uiso 0.45 1 calc R U P E 1
C69 C 0.5964(19) 1.0441(13) 0.5639(8) 0.060(3) Uani 0.45 1 d D . P E 1
H69 H 0.524961 1.028147 0.510919 0.072 Uiso 0.45 1 calc R U P E 1
C71 C 0.8296(17) 1.1776(10) 0.6509(8) 0.057(2) Uani 0.45 1 d D . P E 1
H71 H 0.914950 1.246723 0.651894 0.069 Uiso 0.45 1 calc R U P E 1
C70 C 0.724(2) 1.1545(12) 0.5733(12) 0.073(5) Uani 0.45 1 d D . P E 1
H70 H 0.736386 1.212844 0.525275 0.087 Uiso 0.45 1 calc R U P E 1
C10 C -0.0284(11) 0.3456(12) -0.0291(9) 0.0538(10) Uani 0.55 1 d D . P C 2
C8 C -0.2635(9) 0.3263(8) 0.0040(9) 0.0538(10) Uani 0.55 1 d D . P C 2
H8 H -0.337631 0.306260 0.044482 0.065 Uiso 0.55 1 calc R U P C 2
C7 C -0.2715(10) 0.3746(10) -0.0847(10) 0.0538(10) Uani 0.55 1 d D . P C 2
H7 H -0.355756 0.383391 -0.106365 0.065 Uiso 0.55 1 calc R U P C 2
C11 C -0.0341(10) 0.3971(9) -0.1165(9) 0.0538(10) Uani 0.55 1 d D . P C 2
H11 H 0.042703 0.420899 -0.154402 0.065 Uiso 0.55 1 calc R U P C 2
C12 C -0.1578(10) 0.4140(9) -0.1489(9) 0.0538(10) Uani 0.55 1 d D . P C 2
H12 H -0.167149 0.449062 -0.209174 0.065 Uiso 0.55 1 calc R U P C 2
C9 C -0.1444(9) 0.3080(9) 0.0318(9) 0.0538(10) Uani 0.55 1 d D . P C 2
H9 H -0.136711 0.270591 0.091104 0.065 Uiso 0.55 1 calc R U P C 2
C18A C 0.2810(13) 0.0848(8) 0.2640(6) 0.039(2) Uani 0.55 1 d D . P D 2
C17A C 0.3554(10) 0.2249(7) 0.2865(5) 0.0304(16) Uani 0.55 1 d D . P D 2
C21A C 0.4346(11) 0.2815(7) 0.3848(6) 0.0386(17) Uani 0.55 1 d D . P D 2
N6A N 0.4965(11) 0.3260(8) 0.4628(6) 0.056(2) Uani 0.55 1 d D . P D 2
C72A C 0.7265(11) 1.0960(7) 0.7016(6) 0.0396(17) Uani 0.55 1 d D . P E 2
H72A H 0.805414 1.124145 0.749920 0.048 Uiso 0.55 1 calc R U P E 2
C67A C 0.6170(11) 0.9785(9) 0.7089(8) 0.031(2) Uani 0.55 1 d D . P E 2
C68A C 0.5037(12) 0.9377(9) 0.6367(6) 0.0342(17) Uani 0.55 1 d D . P E 2
H68A H 0.431214 0.858693 0.639766 0.041 Uiso 0.55 1 calc R U P E 2
C69A C 0.4925(16) 1.0093(11) 0.5593(6) 0.056(3) Uani 0.55 1 d D . P E 2
H69A H 0.412481 0.980925 0.511882 0.067 Uiso 0.55 1 calc R U P E 2
C71A C 0.7217(16) 1.1708(9) 0.6260(8) 0.057(2) Uani 0.55 1 d D . P E 2
H71A H 0.795180 1.249472 0.623563 0.069 Uiso 0.55 1 calc R U P E 2
C70A C 0.6057(16) 1.1274(9) 0.5533(7) 0.057(3) Uani 0.55 1 d D . P E 2
H70A H 0.601756 1.175815 0.500183 0.068 Uiso 0.55 1 calc R U P E 2
C60A C 0.7789(14) 0.9399(15) 1.1672(10) 0.028(2) Uani 0.55 1 d D . P A 2
C59A C 0.7977(13) 1.0047(9) 1.2655(10) 0.040(2) Uani 0.55 1 d D . P A 2
H59A H 0.845263 0.985647 1.320728 0.048 Uiso 0.55 1 calc R U P A 2
C56A C 0.6041(8) 1.0233(7) 1.1164(6) 0.0319(17) Uani 0.55 1 d D . P A 2
C58A C 0.7138(13) 1.0698(11) 1.2943(8) 0.043(2) Uani 0.45 1 d . . P A 1
H58A H 0.688253 1.070135 1.360551 0.051 Uiso 0.45 1 calc R U P A 1
C57A C 0.6195(11) 1.0872(10) 1.2159(7) 0.047(2) Uani 0.55 1 d D . P A 2
H57A H 0.547457 1.111676 1.238073 0.057 Uiso 0.55 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C48 S1 C44 90.31(15) . . ?
C13 S2 C15 91.03(17) . . ?
C48 N1 C47 112.4(3) . . ?
C13 N4 C14 112.9(3) . . ?
H2A N2 H2B 120.0 . . ?
C45 N2 H2A 120.0 . . ?
C45 N2 H2B 120.0 . . ?
O2 C47 N1 124.4(3) . . ?
O2 C47 C44 121.1(3) . . ?
N1 C47 C44 114.5(3) . . ?
N1 C48 S1 118.3(2) . . ?
N1 C48 C49 122.7(3) . . ?
C49 C48 S1 119.0(2) . . ?
C50 C51 H51 120.1 . . ?
C52 C51 H51 120.1 . . ?
C52 C51 C50 119.9(4) . . ?
C50 C49 C48 120.0(3) . . ?
C54 C49 C48 120.3(3) . . ?
C54 C49 C50 119.7(3) . . ?
O1 C14 N4 123.1(3) . . ?
O1 C14 C15 121.7(3) . . ?
N4 C14 C15 115.2(3) . . ?
C55 C60 H60 118.8 . . ?
C55 C60 C59 122(2) . . ?
C59 C60 H60 118.8 . . ?
C38 C39 H39 119.5 . . ?
C38 C39 C34 121.0(3) . . ?
C34 C39 H39 119.5 . . ?
C38 C37 H37 120.2 . . ?
C38 C37 C36 119.7(4) . . ?
C36 C37 H37 120.2 . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C36 C35 C34 120.6(4) . . ?
C39 C38 H38 119.9 . . ?
C37 C38 C39 120.1(4) . . ?
C37 C38 H38 119.9 . . ?
C51 C50 C49 119.3(4) . . ?
C51 C50 H50 120.4 . . ?
C49 C50 H50 120.4 . . ?
C39 C34 C35 118.4(3) . . ?
C39 C34 C20 121.5(3) . . ?
C35 C34 C20 120.0(3) . . ?
C51 C52 H52 119.3 . . ?
C53 C52 C51 121.4(4) . . ?
C53 C52 H52 119.3 . . ?
C43 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
C41 C42 C43 120.7(3) . . ?
H5A N5 H5B 120.0 . . ?
C16 N5 H5A 120.0 . . ?
C16 N5 H5B 120.0 . . ?
N4 C13 S2 117.5(3) . . ?
N4 C13 C4 113.3(6) . . ?
N4 C13 C10 130.0(6) . . ?
C4 C13 S2 129.2(6) . . ?
C10 C13 S2 112.4(5) . . ?
C42 C43 H43 105.9 . . ?
C42 C43 C55 114.7(3) . . ?
C42 C43 C44 109.5(3) . . ?
C55 C43 H43 105.9 . . ?
C55 C43 C44 114.2(3) . . ?
C44 C43 H43 105.9 . . ?
C42 C41 C40 117.6(3) . . ?
C42 C41 C67 117.4(5) . . ?
C42 C41 C67A 123.9(5) . . ?
C40 C41 C67A 117.8(5) . . ?
C67 C41 C40 122.6(5) . . ?
C60 C55 C43 125.8(10) . . ?
C60 C55 C56 116.6(11) . . ?
C56 C55 C43 116.1(6) . . ?
C60A C55 C43 117.9(6) . . ?
C56A C55 C43 122.8(5) . . ?
C56A C55 C60A 118.7(6) . . ?
C37 C36 C35 120.1(4) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C45 C40 C41 121.6(3) . . ?
C45 C40 C46 118.5(3) . . ?
C46 C40 C41 119.8(3) . . ?
C49 C54 H54 120.2 . . ?
C53 C54 C49 119.6(4) . . ?
C53 C54 H54 120.2 . . ?
N2 C45 C40 124.8(3) . . ?
N2 C45 C44 118.3(3) . . ?
C40 C45 C44 116.9(3) . . ?
C47 C44 S1 104.4(2) . . ?
C43 C44 S1 113.7(2) . . ?
C43 C44 C47 110.0(3) . . ?
C45 C44 S1 107.0(2) . . ?
C45 C44 C47 112.7(3) . . ?
C45 C44 C43 109.0(3) . . ?
C34 C20 H20 106.4 . . ?
C34 C20 C15 114.7(3) . . ?
C15 C20 H20 106.4 . . ?
C19 C20 C34 112.9(3) . . ?
C19 C20 H20 106.4 . . ?
C19 C20 C15 109.5(3) . . ?
N5 C16 C15 119.4(3) . . ?
N5 C16 C17 125.2(5) . . ?
N5 C16 C17A 119.3(5) . . ?
C17 C16 C15 112.3(5) . . ?
C17A C16 C15 120.9(4) . . ?
N3 C46 C40 177.9(5) . . ?
C52 C53 C54 120.1(4) . . ?
C52 C53 H53 119.9 . . ?
C54 C53 H53 119.9 . . ?
C14 C15 S2 103.2(2) . . ?
C14 C15 C20 108.1(3) . . ?
C20 C15 S2 112.9(3) . . ?
C16 C15 S2 109.0(3) . . ?
C16 C15 C14 114.1(3) . . ?
C16 C15 C20 109.4(3) . . ?
C60 C59 H59 116.8 . . ?
C58A C59 C60 126(2) . . ?
C58A C59 H59 116.8 . . ?
C55 C56 H56 120.7 . . ?
C57 C56 C55 118.5(11) . . ?
C57 C56 H56 120.7 . . ?
C5 C4 C13 122.8(10) . . ?
C3 C4 C13 117.7(11) . . ?
C3 C4 C5 119.3(11) . . ?
C1 C2 H2 118.5 . . ?
C3 C2 H2 118.5 . . ?
C3 C2 C1 123.0(14) . . ?
C2 C1 H1 121.5 . . ?
C2 C1 C6 117.0(10) . . ?
C6 C1 H1 121.5 . . ?
C18 C19 C20 123.4(5) . . ?
C18A C19 C20 114.3(5) . . ?
C4 C5 H5 120.7 . . ?
C6 C5 C4 118.6(12) . . ?
C6 C5 H5 120.7 . . ?
C59A C58 H58 122.9 . . ?
C57A C58 H58 122.9 . . ?
C57A C58 C59A 114.2(9) . . ?
C1 C6 H6 120.0 . . ?
C5 C6 C1 120.1(13) . . ?
C5 C6 H6 120.0 . . ?
C56 C57 H57 124.1 . . ?
C56 C57 C58A 111.8(11) . . ?
C58A C57 H57 124.1 . . ?
C4 C3 H3 119.0 . . ?
C2 C3 C4 122.0(14) . . ?
C2 C3 H3 119.0 . . ?
C19 C18 C17 113.2(8) . . ?
C19 C18 C28 126.0(8) . . ?
C28 C18 C17 119.6(8) . . ?
C16 C17 C18 124.2(8) . . ?
C16 C17 C21 113.3(7) . . ?
C21 C17 C18 121.2(8) . . ?
N6 C21 C17 176.1(10) . . ?
C29 C28 C18 122.8(9) . . ?
C29 C28 C33 119.6(9) . . ?
C33 C28 C18 117.6(9) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.6(9) . . ?
C30 C29 H29 119.7 . . ?
C28 C33 H33 121.6 . . ?
C28 C33 C32 116.7(9) . . ?
C32 C33 H33 121.6 . . ?
C29 C30 H30 121.3 . . ?
C29 C30 C31 117.4(9) . . ?
C31 C30 H30 121.3 . . ?
C33 C32 H32 119.8 . . ?
C31 C32 C33 120.5(9) . . ?
C31 C32 H32 119.8 . . ?
C30 C31 H31 118.1 . . ?
C32 C31 C30 123.8(9) . . ?
C32 C31 H31 118.1 . . ?
C27 C22 C18A 118.9(8) . . ?
C23 C22 C27 120.8(7) . . ?
C23 C22 C18A 120.3(8) . . ?
C22 C27 H27 122.6 . . ?
C22 C27 C26 114.8(8) . . ?
C26 C27 H27 122.6 . . ?
C27 C26 H26 118.9 . . ?
C25 C26 C27 122.3(8) . . ?
C25 C26 H26 118.9 . . ?
C26 C25 H25 118.7 . . ?
C26 C25 C24 122.5(8) . . ?
C24 C25 H25 118.7 . . ?
C25 C24 H24 120.7 . . ?
C25 C24 C23 118.6(8) . . ?
C23 C24 H24 120.7 . . ?
C22 C23 C24 119.7(8) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C67 C72 H72 120.5 . . ?
C71 C72 H72 120.5 . . ?
C71 C72 C67 119.0(11) . . ?
C72 C67 C41 125.0(9) . . ?
C68 C67 C41 114.4(9) . . ?
C68 C67 C72 120.4(9) . . ?
C67 C68 H68 119.1 . . ?
C67 C68 C69 121.8(12) . . ?
C69 C68 H68 119.1 . . ?
C68 C69 H69 122.0 . . ?
C68 C69 C70 116.1(13) . . ?
C70 C69 H69 122.0 . . ?
C72 C71 H71 119.9 . . ?
C72 C71 C70 120.2(13) . . ?
C70 C71 H71 119.9 . . ?
C69 C70 H70 119.0 . . ?
C71 C70 C69 121.9(11) . . ?
C71 C70 H70 119.0 . . ?
C11 C10 C13 118.3(9) . . ?
C11 C10 C9 122.6(9) . . ?
C9 C10 C13 119.1(9) . . ?
C7 C8 H8 121.4 . . ?
C7 C8 C9 117.2(11) . . ?
C9 C8 H8 121.4 . . ?
C8 C7 H7 117.8 . . ?
C8 C7 C12 124.4(8) . . ?
C12 C7 H7 117.8 . . ?
C10 C11 H11 120.9 . . ?
C10 C11 C12 118.2(11) . . ?
C12 C11 H11 120.9 . . ?
C7 C12 H12 121.5 . . ?
C11 C12 C7 116.9(11) . . ?
C11 C12 H12 121.5 . . ?
C10 C9 H9 119.7 . . ?
C8 C9 C10 120.5(11) . . ?
C8 C9 H9 119.7 . . ?
C19 C18A C22 118.2(7) . . ?
C19 C18A C17A 121.7(6) . . ?
C17A C18A C22 119.1(7) . . ?
C16 C17A C18A 118.0(6) . . ?
C16 C17A C21A 121.2(6) . . ?
C21A C17A C18A 120.6(6) . . ?
N6A C21A C17A 179.6(12) . . ?
C67A C72A H72A 118.8 . . ?
C71A C72A H72A 118.8 . . ?
C71A C72A C67A 122.4(10) . . ?
C72A C67A C41 115.2(8) . . ?
C68A C67A C41 126.7(8) . . ?
C68A C67A C72A 118.1(9) . . ?
C67A C68A H68A 118.9 . . ?
C67A C68A C69A 122.2(10) . . ?
C69A C68A H68A 118.9 . . ?
C68A C69A H69A 120.8 . . ?
C68A C69A C70A 118.4(11) . . ?
C70A C69A H69A 120.8 . . ?
C72A C71A H71A 120.7 . . ?
C72A C71A C70A 118.6(10) . . ?
C70A C71A H71A 120.7 . . ?
C69A C70A H70A 119.8 . . ?
C71A C70A C69A 120.4(8) . . ?
C71A C70A H70A 119.8 . . ?
C59A C60A C55 120.4(9) . . ?
C58 C59A H59A 122.4 . . ?
C60A C59A C58 115.1(10) . . ?
C60A C59A H59A 122.4 . . ?
C55 C56A C57A 121.2(6) . . ?
C59 C58A C57 110.5(12) . . ?
C59 C58A H58A 124.7 . . ?
C57 C58A H58A 124.7 . . ?
C58 C57A C56A 120.3(9) . . ?
C58 C57A H57A 119.9 . . ?
C56A C57A H57A 119.9 . . ?
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 C48 1.738(3) . ?
S1 C44 1.826(3) . ?
S2 C13 1.749(5) . ?
S2 C15 1.836(4) . ?
O2 C47 1.201(4) . ?
O1 C14 1.195(4) . ?
N1 C47 1.380(4) . ?
N1 C48 1.306(4) . ?
N4 C14 1.381(4) . ?
N4 C13 1.302(5) . ?
N2 H2A 0.8600 . ?
N2 H2B 0.8600 . ?
N2 C45 1.328(4) . ?
C47 C44 1.545(4) . ?
C48 C49 1.463(4) . ?
C51 H51 0.9300 . ?
C51 C50 1.395(5) . ?
C51 C52 1.373(7) . ?
C49 C50 1.407(5) . ?
C49 C54 1.392(5) . ?
C14 C15 1.554(5) . ?
C60 H60 0.9300 . ?
C60 C55 1.37(2) . ?
C60 C59 1.411(18) . ?
C39 H39 0.9300 . ?
C39 C38 1.383(6) . ?
C39 C34 1.385(6) . ?
C37 H37 0.9300 . ?
C37 C38 1.378(6) . ?
C37 C36 1.380(6) . ?
C35 H35 0.9300 . ?
C35 C34 1.391(5) . ?
C35 C36 1.388(5) . ?
C38 H38 0.9300 . ?
C50 H50 0.9300 . ?
C34 C20 1.529(5) . ?
C52 H52 0.9300 . ?
C52 C53 1.364(7) . ?
C42 H42 0.9300 . ?
C42 C43 1.502(5) . ?
C42 C41 1.337(6) . ?
N5 H5A 0.8600 . ?
N5 H5B 0.8600 . ?
N5 C16 1.341(5) . ?
C13 C4 1.521(12) . ?
C13 C10 1.445(10) . ?
C43 H43 0.9800 . ?
C43 C55 1.514(5) . ?
C43 C44 1.543(5) . ?
C41 C40 1.483(5) . ?
C41 C67 1.452(10) . ?
C41 C67A 1.559(11) . ?
C55 C56 1.507(15) . ?
C55 C60A 1.400(14) . ?
C55 C56A 1.363(8) . ?
C36 H36 0.9300 . ?
C40 C45 1.379(5) . ?
C40 C46 1.429(6) . ?
C54 H54 0.9300 . ?
C54 C53 1.393(5) . ?
N3 C46 1.125(6) . ?
C45 C44 1.525(5) . ?
C20 H20 0.9800 . ?
C20 C15 1.559(5) . ?
C20 C19 1.498(6) . ?
C16 C15 1.480(6) . ?
C16 C17 1.429(10) . ?
C16 C17A 1.410(8) . ?
C53 H53 0.9300 . ?
C59 H59 0.9300 . ?
C59 C58A 1.07(2) . ?
C56 H56 0.9300 . ?
C56 C57 1.395(14) . ?
C4 C5 1.400(17) . ?
C4 C3 1.394(15) . ?
C2 H2 0.9300 . ?
C2 C1 1.36(2) . ?
C2 C3 1.315(13) . ?
C1 H1 0.9300 . ?
C1 C6 1.462(17) . ?
C19 C18 1.398(11) . ?
C19 C18A 1.383(9) . ?
C5 H5 0.9300 . ?
C5 C6 1.392(12) . ?
C58 H58 0.9300 . ?
C58 C59A 1.564(14) . ?
C58 C57A 1.286(15) . ?
C6 H6 0.9300 . ?
C57 H57 0.9300 . ?
C57 C58A 1.810(18) . ?
C3 H3 0.9300 . ?
C18 C17 1.476(14) . ?
C18 C28 1.453(13) . ?
C17 C21 1.450(12) . ?
C21 N6 1.134(10) . ?
C28 C29 1.388(14) . ?
C28 C33 1.414(13) . ?
C29 H29 0.9300 . ?
C29 C30 1.376(12) . ?
C33 H33 0.9300 . ?
C33 C32 1.453(12) . ?
C30 H30 0.9300 . ?
C30 C31 1.415(13) . ?
C32 H32 0.9300 . ?
C32 C31 1.249(13) . ?
C31 H31 0.9300 . ?
C22 C27 1.430(12) . ?
C22 C23 1.378(12) . ?
C22 C18A 1.480(11) . ?
C27 H27 0.9300 . ?
C27 C26 1.452(10) . ?
C26 H26 0.9300 . ?
C26 C25 1.277(11) . ?
C25 H25 0.9300 . ?
C25 C24 1.386(11) . ?
C24 H24 0.9300 . ?
C24 C23 1.411(10) . ?
C23 H23 0.9300 . ?
C72 H72 0.9300 . ?
C72 C67 1.417(13) . ?
C72 C71 1.367(12) . ?
C67 C68 1.349(14) . ?
C68 H68 0.9300 . ?
C68 C69 1.401(13) . ?
C69 H69 0.9300 . ?
C69 C70 1.42(2) . ?
C71 H71 0.9300 . ?
C71 C70 1.37(2) . ?
C70 H70 0.9300 . ?
C10 C11 1.340(14) . ?
C10 C9 1.436(14) . ?
C8 H8 0.9300 . ?
C8 C7 1.340(18) . ?
C8 C9 1.337(10) . ?
C7 H7 0.9300 . ?
C7 C12 1.448(17) . ?
C11 H11 0.9300 . ?
C11 C12 1.389(10) . ?
C12 H12 0.9300 . ?
C9 H9 0.9300 . ?
C18A C17A 1.460(11) . ?
C17A C21A 1.440(10) . ?
C21A N6A 1.138(10) . ?
C72A H72A 0.9300 . ?
C72A C67A 1.397(12) . ?
C72A C71A 1.366(12) . ?
C67A C68A 1.357(12) . ?
C68A H68A 0.9300 . ?
C68A C69A 1.375(11) . ?
C69A H69A 0.9300 . ?
C69A C70A 1.416(17) . ?
C71A H71A 0.9300 . ?
C71A C70A 1.379(19) . ?
C70A H70A 0.9300 . ?
C60A C59A 1.393(12) . ?
C59A H59A 0.9300 . ?
C56A C57A 1.406(10) . ?
C58A H58A 0.9300 . ?
C57A H57A 0.9300 . ?
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 C48 C49 C50 11.3(4) . . . . ?
S1 C48 C49 C54 -170.7(3) . . . . ?
S2 C13 C4 C5 -178.0(8) . . . . ?
S2 C13 C4 C3 6.9(15) . . . . ?
S2 C13 C10 C11 -172.1(8) . . . . ?
S2 C13 C10 C9 5.8(11) . . . . ?
O2 C47 C44 S1 -179.4(3) . . . . ?
O2 C47 C44 C43 -57.1(4) . . . . ?
O2 C47 C44 C45 64.8(4) . . . . ?
O1 C14 C15 S2 176.9(3) . . . . ?
O1 C14 C15 C20 -63.3(4) . . . . ?
O1 C14 C15 C16 58.7(5) . . . . ?
N1 C47 C44 S1 0.2(3) . . . . ?
N1 C47 C44 C43 122.5(3) . . . . ?
N1 C47 C44 C45 -115.6(3) . . . . ?
N1 C48 C49 C50 -169.5(3) . . . . ?
N1 C48 C49 C54 8.6(5) . . . . ?
N4 C14 C15 S2 -4.1(3) . . . . ?
N4 C14 C15 C20 115.8(3) . . . . ?
N4 C14 C15 C16 -122.2(4) . . . . ?
N4 C13 C4 C5 -1.4(14) . . . . ?
N4 C13 C4 C3 -176.5(9) . . . . ?
N4 C13 C10 C11 10.2(13) . . . . ?
N4 C13 C10 C9 -171.9(6) . . . . ?
N2 C45 C44 S1 -91.0(3) . . . . ?
N2 C45 C44 C47 23.2(4) . . . . ?
N2 C45 C44 C43 145.7(3) . . . . ?
C47 N1 C48 S1 -2.2(4) . . . . ?
C47 N1 C48 C49 178.5(3) . . . . ?
C48 S1 C44 C47 -1.1(2) . . . . ?
C48 S1 C44 C43 -121.0(2) . . . . ?
C48 S1 C44 C45 118.6(2) . . . . ?
C48 N1 C47 O2 -179.2(3) . . . . ?
C48 N1 C47 C44 1.2(4) . . . . ?
C48 C49 C50 C51 179.0(3) . . . . ?
C48 C49 C54 C53 -177.4(4) . . . . ?
C51 C52 C53 C54 2.2(7) . . . . ?
C49 C54 C53 C52 -2.2(7) . . . . ?
C14 N4 C13 S2 -1.2(4) . . . . ?
C14 N4 C13 C4 -178.3(6) . . . . ?
C14 N4 C13 C10 176.4(7) . . . . ?
C60 C55 C56 C57 -10.3(19) . . . . ?
C60 C59 C58A C57 -43(3) . . . . ?
C39 C34 C20 C15 -82.7(4) . . . . ?
C39 C34 C20 C19 43.7(5) . . . . ?
C35 C34 C20 C15 100.2(4) . . . . ?
C35 C34 C20 C19 -133.4(4) . . . . ?
C38 C39 C34 C35 0.1(5) . . . . ?
C38 C39 C34 C20 -177.0(3) . . . . ?
C38 C37 C36 C35 2.0(6) . . . . ?
C50 C51 C52 C53 -0.5(7) . . . . ?
C50 C49 C54 C53 0.6(6) . . . . ?
C34 C39 C38 C37 1.9(6) . . . . ?
C34 C35 C36 C37 0.0(6) . . . . ?
C34 C20 C15 S2 61.5(4) . . . . ?
C34 C20 C15 C14 -52.1(4) . . . . ?
C34 C20 C15 C16 -176.9(4) . . . . ?
C34 C20 C19 C18 -150.3(7) . . . . ?
C34 C20 C19 C18A 178.6(6) . . . . ?
C52 C51 C50 C49 -1.0(6) . . . . ?
C42 C43 C55 C60 -134.3(16) . . . . ?
C42 C43 C55 C56 31.2(8) . . . . ?
C42 C43 C55 C60A -135.9(9) . . . . ?
C42 C43 C55 C56A 52.6(7) . . . . ?
C42 C43 C44 S1 -64.4(3) . . . . ?
C42 C43 C44 C47 178.9(3) . . . . ?
C42 C43 C44 C45 54.9(3) . . . . ?
C42 C41 C40 C45 22.2(7) . . . . ?
C42 C41 C40 C46 -159.7(5) . . . . ?
C42 C41 C67 C72 34.9(14) . . . . ?
C42 C41 C67 C68 -140.1(8) . . . . ?
C42 C41 C67A C72A 50.8(11) . . . . ?
C42 C41 C67A C68A -129.3(9) . . . . ?
N5 C16 C15 S2 -89.7(5) . . . . ?
N5 C16 C15 C14 25.1(6) . . . . ?
N5 C16 C15 C20 146.4(4) . . . . ?
N5 C16 C17 C18 175.6(8) . . . . ?
N5 C16 C17 C21 -17.2(12) . . . . ?
N5 C16 C17A C18A -179.7(7) . . . . ?
N5 C16 C17A C21A 4.7(11) . . . . ?
C13 S2 C15 C14 2.7(2) . . . . ?
C13 S2 C15 C20 -113.9(3) . . . . ?
C13 S2 C15 C16 124.3(3) . . . . ?
C13 N4 C14 O1 -177.3(3) . . . . ?
C13 N4 C14 C15 3.6(4) . . . . ?
C13 C4 C5 C6 -176.7(10) . . . . ?
C13 C4 C3 C2 177.3(10) . . . . ?
C13 C10 C11 C12 177.6(8) . . . . ?
C13 C10 C9 C8 -179.4(8) . . . . ?
C43 C42 C41 C40 0.1(6) . . . . ?
C43 C42 C41 C67 -162.8(7) . . . . ?
C43 C42 C41 C67A 170.1(6) . . . . ?
C43 C55 C56 C57 -177.1(9) . . . . ?
C43 C55 C60A C59A 179.4(11) . . . . ?
C43 C55 C56A C57A 178.8(7) . . . . ?
C41 C42 C43 C55 -168.5(4) . . . . ?
C41 C42 C43 C44 -38.6(5) . . . . ?
C41 C40 C45 N2 175.9(4) . . . . ?
C41 C40 C45 C44 -1.5(6) . . . . ?
C41 C67 C68 C69 167.7(12) . . . . ?
C41 C67A C68A C69A 178.5(9) . . . . ?
C55 C60 C59 C58A 23(4) . . . . ?
C55 C43 C44 S1 65.8(4) . . . . ?
C55 C43 C44 C47 -50.8(4) . . . . ?
C55 C43 C44 C45 -174.9(3) . . . . ?
C55 C56 C57 C58A -9.1(15) . . . . ?
C55 C60A C59A C58 -10(2) . . . . ?
C55 C56A C57A C58 17.3(15) . . . . ?
C36 C37 C38 C39 -2.9(6) . . . . ?
C36 C35 C34 C39 -1.1(5) . . . . ?
C36 C35 C34 C20 176.0(3) . . . . ?
C40 C41 C67 C72 -127.1(10) . . . . ?
C40 C41 C67 C68 57.9(13) . . . . ?
C40 C41 C67A C72A -139.2(7) . . . . ?
C40 C41 C67A C68A 40.7(12) . . . . ?
C40 C45 C44 S1 86.6(4) . . . . ?
C40 C45 C44 C47 -159.2(3) . . . . ?
C40 C45 C44 C43 -36.7(4) . . . . ?
C54 C49 C50 C51 1.0(5) . . . . ?
C44 S1 C48 N1 2.0(3) . . . . ?
C44 S1 C48 C49 -178.7(3) . . . . ?
C44 C43 C55 C60 98.2(16) . . . . ?
C44 C43 C55 C56 -96.4(7) . . . . ?
C44 C43 C55 C60A 96.5(9) . . . . ?
C44 C43 C55 C56A -75.0(6) . . . . ?
C20 C19 C18 C17 -14.8(12) . . . . ?
C20 C19 C18 C28 178.0(9) . . . . ?
C20 C19 C18A C22 -172.4(8) . . . . ?
C20 C19 C18A C17A 18.9(13) . . . . ?
C46 C40 C45 N2 -2.2(7) . . . . ?
C46 C40 C45 C44 -179.6(4) . . . . ?
C15 S2 C13 N4 -1.1(3) . . . . ?
C15 S2 C13 C4 175.4(8) . . . . ?
C15 S2 C13 C10 -179.1(6) . . . . ?
C15 C20 C19 C18 -21.2(8) . . . . ?
C15 C20 C19 C18A -52.3(8) . . . . ?
C15 C16 C17 C18 15.5(12) . . . . ?
C15 C16 C17 C21 -177.3(7) . . . . ?
C15 C16 C17A C18A -6.9(11) . . . . ?
C15 C16 C17A C21A 177.6(7) . . . . ?
C59 C60 C55 C43 176.2(17) . . . . ?
C59 C60 C55 C56 11(3) . . . . ?
C56 C57 C58A C59 36.0(19) . . . . ?
C4 C5 C6 C1 0.5(15) . . . . ?
C2 C1 C6 C5 0.5(14) . . . . ?
C1 C2 C3 C4 -1.1(18) . . . . ?
C19 C20 C15 S2 -66.6(4) . . . . ?
C19 C20 C15 C14 179.8(4) . . . . ?
C19 C20 C15 C16 55.0(5) . . . . ?
C19 C18 C17 C16 19.4(13) . . . . ?
C19 C18 C17 C21 -146.9(9) . . . . ?
C19 C18 C28 C29 -154.8(10) . . . . ?
C19 C18 C28 C33 24.8(16) . . . . ?
C19 C18A C17A C16 12.3(14) . . . . ?
C19 C18A C17A C21A -172.2(9) . . . . ?
C5 C4 C3 C2 2.0(18) . . . . ?
C3 C4 C5 C6 -1.7(17) . . . . ?
C3 C2 C1 C6 -0.2(16) . . . . ?
C18 C28 C29 C30 175.3(11) . . . . ?
C18 C28 C33 C32 -173.4(10) . . . . ?
C17 C16 C15 S2 71.7(6) . . . . ?
C17 C16 C15 C14 -173.6(5) . . . . ?
C17 C16 C15 C20 -52.3(6) . . . . ?
C17 C18 C28 C29 38.8(16) . . . . ?
C17 C18 C28 C33 -141.6(10) . . . . ?
C28 C18 C17 C16 -172.6(9) . . . . ?
C28 C18 C17 C21 21.2(15) . . . . ?
C28 C29 C30 C31 5.7(16) . . . . ?
C28 C33 C32 C31 -10.8(17) . . . . ?
C29 C28 C33 C32 6.2(16) . . . . ?
C29 C30 C31 C32 -10.8(17) . . . . ?
C33 C28 C29 C30 -4.3(18) . . . . ?
C33 C32 C31 C30 13.4(18) . . . . ?
C22 C27 C26 C25 -14.0(13) . . . . ?
C22 C18A C17A C16 -156.4(9) . . . . ?
C22 C18A C17A C21A 19.2(15) . . . . ?
C27 C22 C23 C24 -1.7(14) . . . . ?
C27 C22 C18A C19 62.2(13) . . . . ?
C27 C22 C18A C17A -128.8(10) . . . . ?
C27 C26 C25 C24 11.8(15) . . . . ?
C26 C25 C24 C23 -3.7(14) . . . . ?
C25 C24 C23 C22 -1.4(13) . . . . ?
C23 C22 C27 C26 8.7(13) . . . . ?
C23 C22 C18A C19 -119.1(10) . . . . ?
C23 C22 C18A C17A 49.9(15) . . . . ?
C72 C67 C68 C69 -7.6(19) . . . . ?
C72 C71 C70 C69 -5(3) . . . . ?
C67 C41 C40 C45 -175.9(8) . . . . ?
C67 C41 C40 C46 2.2(10) . . . . ?
C67 C72 C71 C70 3.7(19) . . . . ?
C67 C68 C69 C70 6(2) . . . . ?
C68 C69 C70 C71 0(2) . . . . ?
C71 C72 C67 C41 -172.2(11) . . . . ?
C71 C72 C67 C68 2.6(17) . . . . ?
C10 C11 C12 C7 0.3(12) . . . . ?
C8 C7 C12 C11 1.6(13) . . . . ?
C7 C8 C9 C10 3.2(13) . . . . ?
C11 C10 C9 C8 -1.6(15) . . . . ?
C9 C10 C11 C12 -0.2(15) . . . . ?
C9 C8 C7 C12 -3.3(13) . . . . ?
C18A C22 C27 C26 -172.6(8) . . . . ?
C18A C22 C23 C24 179.6(9) . . . . ?
C17A C16 C15 S2 97.4(6) . . . . ?
C17A C16 C15 C14 -147.8(6) . . . . ?
C17A C16 C15 C20 -26.5(7) . . . . ?
C72A C67A C68A C69A -1.6(15) . . . . ?
C72A C71A C70A C69A 1.8(17) . . . . ?
C67A C41 C40 C45 -148.4(6) . . . . ?
C67A C41 C40 C46 29.6(8) . . . . ?
C67A C72A C71A C70A -1.2(17) . . . . ?
C67A C68A C69A C70A 2.1(15) . . . . ?
C68A C69A C70A C71A -2.2(16) . . . . ?
C71A C72A C67A C41 -179.0(9) . . . . ?
C71A C72A C67A C68A 1.1(15) . . . . ?
C60A C55 C56A C57A 7.4(13) . . . . ?
C59A C58 C57A C56A -36.0(15) . . . . ?
C56A C55 C60A C59A -8.7(18) . . . . ?
C57A C58 C59A C60A 32.7(17) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.059 0.496 0.525 335.5 95.9 '2 Ethylacetate'
