#------------------------------------------------------------------------------
#$Date: 2021-05-05 11:48:41 +0300 (Wed, 05 May 2021) $
#$Revision: 264910 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/25/7242534.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_7242534
loop_
_publ_author_name
'Pan, Zhentao'
'Shi, Shuaijun'
'Yang, Xuancheng'
'Xiao, Xuqiong'
'Zhang, Wangqin'
'Wang, Shiliang'
'Ma, Yongmin'
_publ_section_title
;
 Eco-friendly construction of spiroquinazolin-2-(thi)ones and
 quinolin-(thio)ureas via Fe(iii)-catalyzed multi-component domino double
 [4 + 2] annulations
;
_journal_issue                   8
_journal_name_full               'Green Chemistry'
_journal_page_first              2944
_journal_page_last               2949
_journal_paper_doi               10.1039/D1GC00889G
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C23 H14 N3 O S'
_chemical_formula_sum            'C23 H14 N3 O S'
_chemical_formula_weight         380.43
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_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             2021-01-25
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2021-02-05 deposited with the CCDC.	2021-03-24 downloaded from the CCDC.
;
_cell_angle_alpha                98.57(3)
_cell_angle_beta                 95.81(3)
_cell_angle_gamma                92.80(3)
_cell_formula_units_Z            8
_cell_length_a                   13.632(18)
_cell_length_b                   13.694(18)
_cell_length_c                   22.48(3)
_cell_measurement_reflns_used    2462
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      19.47
_cell_measurement_theta_min      2.19
_cell_volume                     4120(9)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.832
_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  0.0901
_diffrn_reflns_av_unetI/netI     0.1918
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.832
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            39197
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.832
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.575
_diffrn_reflns_theta_min         1.640
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.174
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0597 before and 0.0531 after correction.
The Ratio of minimum to maximum transmission is 0.8966.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_description       block
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.376
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.921
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     985
_refine_ls_number_reflns         21066
_refine_ls_number_restraints     936
_refine_ls_restrained_S_all      0.915
_refine_ls_R_factor_all          0.2273
_refine_ls_R_factor_gt           0.0746
_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)+(0.0818P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1651
_refine_ls_wR_factor_ref         0.2275
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6894
_reflns_number_total             21066
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1gc00889g2.cif
_cod_data_source_block           mo210122a_sq
_cod_depositor_comments
'Adding full bibliography for 7242532--7242534.cif.'
_cod_database_code               7242534
_shelx_shelxl_version_number     2014/7
_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   0.983
_shelx_estimated_absorpt_t_min   0.974
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12), C13(H13),
 C16(H16), C17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C26(H26), C27(H27),
  C28(H28), C29(H29), C33(H33), C34(H34), C35(H35), C36(H36), C39(H39),
 C40(H40), C42(H42), C43(H43), C41(H41), C039(H039), C47(H47), C48(H48),
 C49(H49), C50(H50), C54(H54), C55(H55), C56(H56), C57(H57), C60(H60), C61(H61),
  C64(H64), C65(H65), C66(H66), C67(H67), C033(H033), C70(H70), C71(H71),
 C72(H72), C73(H73), C77(H77), C78(H78), C79(H79), C82(H82), C83(H83), C87(H87),
  C88(H88), C85(H85), C86(H86)
3.b Fitted hexagon refined as free rotating group:
 C42(C43,C44,C02V,C41,C039), C87(C88,C89,C84,C85,C86)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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 0.67496(9) 0.85902(11) -0.09287(5) 0.0590(4) Uani 1 1 d . U . . .
O1 O 1.0071(2) 0.8700(2) 0.01767(12) 0.0482(8) Uani 1 1 d . U . . .
N1 N 0.7141(2) 0.8705(2) 0.02525(14) 0.0398(8) Uani 1 1 d . U . . .
N2 N 0.8518(2) 0.8562(2) -0.02980(13) 0.0342(8) Uani 1 1 d . U . . .
N3 N 0.8956(2) 0.6595(2) -0.02221(16) 0.0443(9) Uani 1 1 d . U . . .
C1 C 0.7504(3) 0.8623(3) -0.02970(18) 0.0385(10) Uani 1 1 d . U . . .
C2 C 0.9188(3) 0.8648(3) 0.02277(18) 0.0394(10) Uani 1 1 d . U . . .
C3 C 0.8742(3) 0.8649(3) 0.07960(17) 0.0360(9) Uani 1 1 d . U . . .
C4 C 0.9326(3) 0.8589(3) 0.13346(17) 0.0457(11) Uani 1 1 d . U . . .
H4 H 1.0009 0.8580 0.1343 0.055 Uiso 1 1 calc R U . . .
C5 C 0.8880(3) 0.8544(3) 0.1853(2) 0.0525(12) Uani 1 1 d . U . . .
H5 H 0.9265 0.8500 0.2212 0.063 Uiso 1 1 calc R U . . .
C6 C 0.7867(3) 0.8564(3) 0.18454(19) 0.0489(11) Uani 1 1 d . U . . .
H6 H 0.7581 0.8529 0.2201 0.059 Uiso 1 1 calc R U . . .
C7 C 0.7274(3) 0.8635(3) 0.13248(17) 0.0436(10) Uani 1 1 d . U . . .
H7 H 0.6594 0.8666 0.1325 0.052 Uiso 1 1 calc R U . . .
C8 C 0.7721(3) 0.8660(3) 0.07944(17) 0.0360(9) Uani 1 1 d . U . . .
C9 C 0.8924(3) 0.8334(3) -0.08834(17) 0.0394(10) Uani 1 1 d . U . . .
C10 C 0.9200(3) 0.9104(3) -0.11735(19) 0.0473(11) Uani 1 1 d . U . . .
H10 H 0.9125 0.9754 -0.1004 0.057 Uiso 1 1 calc R U . . .
C11 C 0.9597(3) 0.8898(4) -0.17271(19) 0.0539(12) Uani 1 1 d . U . . .
H11 H 0.9782 0.9411 -0.1929 0.065 Uiso 1 1 calc R U . . .
C12 C 0.9711(3) 0.7929(4) -0.1971(2) 0.0585(13) Uani 1 1 d . U . . .
H12 H 0.9979 0.7795 -0.2337 0.070 Uiso 1 1 calc R U . . .
C13 C 0.9438(3) 0.7160(4) -0.16832(19) 0.0518(12) Uani 1 1 d . U . . .
H13 H 0.9515 0.6512 -0.1857 0.062 Uiso 1 1 calc R U . . .
C14 C 0.9040(3) 0.7348(3) -0.11224(18) 0.0410(10) Uani 1 1 d . U . . .
C15 C 0.8791(3) 0.6472(3) -0.08138(19) 0.0441(10) Uani 1 1 d . U . . .
C16 C 0.8471(3) 0.5553(3) -0.1177(2) 0.0563(12) Uani 1 1 d . U . . .
H16 H 0.8320 0.5510 -0.1593 0.068 Uiso 1 1 calc R U . . .
C17 C 0.8387(4) 0.4726(4) -0.0902(2) 0.0603(13) Uani 1 1 d . U . . .
H17 H 0.8188 0.4112 -0.1131 0.072 Uiso 1 1 calc R U . . .
C18 C 0.8607(3) 0.4818(3) -0.0272(2) 0.0539(12) Uani 1 1 d . U . . .
C19 C 0.8573(4) 0.3996(4) 0.0048(3) 0.0676(14) Uani 1 1 d . U . . .
H19 H 0.8400 0.3363 -0.0162 0.081 Uiso 1 1 calc R U . . .
C20 C 0.8796(4) 0.4134(4) 0.0668(3) 0.0773(16) Uani 1 1 d . U . . .
H20 H 0.8789 0.3594 0.0875 0.093 Uiso 1 1 calc R U . . .
C21 C 0.9031(4) 0.5090(4) 0.0985(3) 0.0790(16) Uani 1 1 d . U . . .
H21 H 0.9170 0.5182 0.1404 0.095 Uiso 1 1 calc R U . . .
C22 C 0.9058(4) 0.5882(4) 0.0692(2) 0.0629(14) Uani 1 1 d . U . . .
H22 H 0.9205 0.6511 0.0913 0.076 Uiso 1 1 calc R U . . .
C23 C 0.8869(3) 0.5772(3) 0.0059(2) 0.0493(11) Uani 1 1 d . U . . .
S2 S 0.21670(9) 0.84974(11) 0.15590(5) 0.0624(4) Uani 1 1 d . U . . .
O2 O 0.5117(2) 0.8815(2) 0.04680(13) 0.0575(9) Uani 1 1 d . U . . .
N4 N 0.2160(2) 0.8634(2) 0.04023(14) 0.0403(8) Uani 1 1 d . U . . .
N5 N 0.3720(2) 0.8657(2) 0.09302(14) 0.0402(8) Uani 1 1 d . U . . .
N6 N 0.4188(3) 0.6707(3) 0.0689(2) 0.0613(11) Uani 1 1 d . U . . .
C24 C 0.2701(3) 0.8602(3) 0.09391(18) 0.0390(10) Uani 1 1 d . U . . .
C25 C 0.2564(3) 0.8676(3) -0.01466(18) 0.0373(9) Uani 1 1 d . U . . .
C26 C 0.1952(3) 0.8684(3) -0.06736(19) 0.0483(11) Uani 1 1 d . U . . .
H26 H 0.1269 0.8658 -0.0672 0.058 Uiso 1 1 calc R U . . .
C27 C 0.2372(3) 0.8732(3) -0.12064(19) 0.0540(12) Uani 1 1 d . U . . .
H27 H 0.1963 0.8737 -0.1563 0.065 Uiso 1 1 calc R U . . .
C28 C 0.3393(4) 0.8774(4) -0.1220(2) 0.0606(13) Uani 1 1 d . U . . .
H28 H 0.3661 0.8793 -0.1583 0.073 Uiso 1 1 calc R U . . .
C29 C 0.4000(3) 0.8785(4) -0.06919(19) 0.0540(12) Uani 1 1 d . U . . .
H29 H 0.4683 0.8828 -0.0694 0.065 Uiso 1 1 calc R U . . .
C30 C 0.3586(3) 0.8731(3) -0.01474(18) 0.0386(10) Uani 1 1 d . U . . .
C31 C 0.4220(3) 0.8742(3) 0.04168(18) 0.0424(10) Uani 1 1 d . U . . .
C32 C 0.4335(3) 0.8633(4) 0.14946(18) 0.0453(10) Uani 1 1 d . U . . .
C33 C 0.4605(3) 0.9553(4) 0.18483(19) 0.0568(12) Uani 1 1 d . U . . .
H33 H 0.4390 1.0128 0.1719 0.068 Uiso 1 1 calc R U . . .
C34 C 0.5515(4) 0.8732(5) 0.2556(2) 0.0691(15) Uani 1 1 d . U . . .
H34 H 0.5916 0.8757 0.2919 0.083 Uiso 1 1 calc R U . . .
C35 C 0.5194(4) 0.9604(5) 0.2390(2) 0.0743(15) Uani 1 1 d . U . . .
H35 H 0.5369 1.0208 0.2636 0.089 Uiso 1 1 calc R U . . .
C36 C 0.5266(4) 0.7840(4) 0.2207(2) 0.0685(14) Uani 1 1 d . U . . .
H36 H 0.5506 0.7274 0.2336 0.082 Uiso 1 1 calc R U . . .
C37 C 0.4659(3) 0.7747(4) 0.1658(2) 0.0556(12) Uani 1 1 d . U . . .
C38 C 0.4385(4) 0.6756(4) 0.1285(3) 0.0654(13) Uani 1 1 d . U . . .
C39 C 0.4365(4) 0.5886(4) 0.1569(3) 0.0894(18) Uani 1 1 d . U . . .
H39 H 0.4495 0.5933 0.1987 0.107 Uiso 1 1 calc R U . . .
C40 C 0.4150(5) 0.4985(5) 0.1213(4) 0.104(2) Uani 1 1 d . U . . .
H40 H 0.4139 0.4416 0.1393 0.125 Uiso 1 1 calc R U . . .
C42 C 0.3539(3) 0.4821(4) -0.06542(18) 0.116(2) Uani 1 1 d G U . . .
H42 H 0.3401 0.4795 -0.1070 0.139 Uiso 1 1 calc R U . . .
C43 C 0.3760(3) 0.5728(3) -0.0284(2) 0.0925(18) Uani 1 1 d G U . . .
H43 H 0.3770 0.6309 -0.0452 0.111 Uiso 1 1 calc R U . . .
C44 C 0.3965(3) 0.5767(2) 0.0338(2) 0.0725(15) Uani 1 1 d G U . . .
C02V C 0.3949(3) 0.4899(3) 0.05894(19) 0.0936(18) Uani 1 1 d G U . . .
C41 C 0.3728(3) 0.3992(2) 0.0219(3) 0.120(2) Uani 1 1 d G U . . .
H41 H 0.3718 0.3411 0.0387 0.145 Uiso 1 1 calc R U . . .
C039 C 0.3523(3) 0.3953(3) -0.0403(3) 0.128(3) Uani 1 1 d G U . . .
H039 H 0.3375 0.3346 -0.0651 0.154 Uiso 1 1 calc R U . . .
S3 S 0.09541(11) 0.66811(9) 0.42058(5) 0.0591(4) Uani 1 1 d . U . . .
O3 O 0.1575(2) 1.0122(2) 0.52830(13) 0.0520(8) Uani 1 1 d . U . . .
N7 N 0.1473(3) 0.7203(2) 0.53741(14) 0.0433(9) Uani 1 1 d . U . . .
N8 N 0.1380(2) 0.8519(2) 0.48115(14) 0.0375(8) Uani 1 1 d . U . . .
N9 N 0.3378(3) 0.8905(3) 0.47947(17) 0.0573(10) Uani 1 1 d . U . . .
C45 C 0.1288(3) 0.7501(3) 0.48285(18) 0.0395(10) Uani 1 1 d . U . . .
C46 C 0.1747(3) 0.7847(3) 0.59073(18) 0.0399(10) Uani 1 1 d . U . . .
C47 C 0.1963(4) 0.7487(3) 0.6445(2) 0.0563(13) Uani 1 1 d . U . . .
H47 H 0.1931 0.6808 0.6449 0.068 Uiso 1 1 calc R U . . .
C48 C 0.2225(4) 0.8134(3) 0.6973(2) 0.0638(14) Uani 1 1 d . U . . .
H48 H 0.2371 0.7889 0.7334 0.077 Uiso 1 1 calc R U . . .
C49 C 0.2274(4) 0.9151(4) 0.6975(2) 0.0649(14) Uani 1 1 d . U . . .
H49 H 0.2445 0.9581 0.7336 0.078 Uiso 1 1 calc R U . . .
C50 C 0.2073(3) 0.9519(3) 0.64500(19) 0.0522(12) Uani 1 1 d . U . . .
H50 H 0.2117 1.0199 0.6451 0.063 Uiso 1 1 calc R U . . .
C51 C 0.1796(3) 0.8870(3) 0.59040(18) 0.0405(10) Uani 1 1 d . U . . .
C52 C 0.1589(3) 0.9242(3) 0.53363(18) 0.0401(10) Uani 1 1 d . U . . .
C53 C 0.1343(3) 0.8858(3) 0.42251(18) 0.0400(10) Uani 1 1 d . U . . .
C54 C 0.0458(3) 0.9112(3) 0.39764(19) 0.0476(11) Uani 1 1 d . U . . .
H54 H -0.0096 0.9078 0.4184 0.057 Uiso 1 1 calc R U . . .
C55 C 0.0380(4) 0.9420(3) 0.3414(2) 0.0604(13) Uani 1 1 d . U . . .
H55 H -0.0224 0.9599 0.3246 0.072 Uiso 1 1 calc R U . . .
C56 C 0.2095(4) 0.9188(4) 0.3359(2) 0.0602(13) Uani 1 1 d . U . . .
H56 H 0.2642 0.9202 0.3144 0.072 Uiso 1 1 calc R U . . .
C57 C 0.1209(4) 0.9461(4) 0.3101(2) 0.0624(13) Uani 1 1 d . U . . .
H57 H 0.1165 0.9669 0.2725 0.075 Uiso 1 1 calc R U . . .
C58 C 0.2204(3) 0.8889(3) 0.39314(19) 0.0444(10) Uani 1 1 d . U . . .
C59 C 0.3182(3) 0.8675(3) 0.4190(2) 0.0510(11) Uani 1 1 d . U . . .
C60 C 0.3905(4) 0.8313(4) 0.3814(2) 0.0649(14) Uani 1 1 d . U . . .
H60 H 0.3736 0.8125 0.3400 0.078 Uiso 1 1 calc R U . . .
C61 C 0.4852(4) 0.8245(4) 0.4066(2) 0.0693(14) Uani 1 1 d . U . . .
H61 H 0.5331 0.8002 0.3826 0.083 Uiso 1 1 calc R U . . .
C62 C 0.5091(4) 0.8547(4) 0.4694(2) 0.0666(14) Uani 1 1 d . U . . .
C63 C 0.4325(4) 0.8845(4) 0.5047(2) 0.0599(13) Uani 1 1 d . U . . .
C64 C 0.6244(5) 0.8829(5) 0.5598(3) 0.0916(19) Uani 1 1 d . U . . .
H64 H 0.6885 0.8833 0.5785 0.110 Uiso 1 1 calc R U . . .
C65 C 0.5478(5) 0.9118(4) 0.5949(3) 0.0881(18) Uani 1 1 d . U . . .
H65 H 0.5614 0.9301 0.6365 0.106 Uiso 1 1 calc R U . . .
C66 C 0.4535(4) 0.9130(4) 0.5678(2) 0.0754(16) Uani 1 1 d . U . . .
H66 H 0.4032 0.9326 0.5910 0.091 Uiso 1 1 calc R U . . .
C67 C 0.6056(4) 0.8544(4) 0.4989(3) 0.0839(17) Uani 1 1 d . U . . .
H67 H 0.6569 0.8345 0.4765 0.101 Uiso 1 1 calc R U . . .
S4 S 0.23572(12) 0.24092(9) 0.66636(6) 0.0691(4) Uani 1 1 d . U . . .
O4 O 0.1488(2) 0.5206(2) 0.55949(14) 0.0619(9) Uani 1 1 d . U . . .
N10 N 0.1653(3) 0.2266(2) 0.55207(16) 0.0433(9) Uani 1 1 d . U . . .
N11 N 0.1860(3) 0.3873(2) 0.60444(15) 0.0452(9) Uani 1 1 d . U . . .
N12 N 0.3742(3) 0.4276(3) 0.57397(19) 0.0670(11) Uani 1 1 d . U . . .
C033 C 0.2750(7) 0.5868(5) 0.7644(3) 0.099(2) Uani 1 1 d . U . . .
H033 H 0.2946 0.6311 0.7996 0.119 Uiso 1 1 calc R U . . .
C68 C 0.1937(3) 0.2857(3) 0.6045(2) 0.0448(11) Uani 1 1 d . U . . .
C69 C 0.1322(3) 0.2597(3) 0.49822(19) 0.0408(10) Uani 1 1 d . U . . .
C70 C 0.1071(3) 0.1925(3) 0.4450(2) 0.0507(12) Uani 1 1 d . U . . .
H70 H 0.1122 0.1250 0.4450 0.061 Uiso 1 1 calc R U . . .
C71 C 0.0749(4) 0.2270(4) 0.3930(2) 0.0617(14) Uani 1 1 d . U . . .
H71 H 0.0578 0.1826 0.3575 0.074 Uiso 1 1 calc R U . . .
C72 C 0.0673(4) 0.3283(4) 0.3925(2) 0.0697(15) Uani 1 1 d . U . . .
H72 H 0.0451 0.3507 0.3567 0.084 Uiso 1 1 calc R U . . .
C73 C 0.0925(4) 0.3952(3) 0.4446(2) 0.0609(13) Uani 1 1 d . U . . .
H73 H 0.0872 0.4625 0.4440 0.073 Uiso 1 1 calc R U . . .
C74 C 0.1262(3) 0.3616(3) 0.49871(19) 0.0433(10) Uani 1 1 d . U . . .
C75 C 0.1528(3) 0.4294(3) 0.5539(2) 0.0451(11) Uani 1 1 d . U . . .
C76 C 0.2214(4) 0.4560(3) 0.6601(2) 0.0532(12) Uani 1 1 d . U . . .
C77 C 0.1502(5) 0.4887(4) 0.6982(2) 0.0769(16) Uani 1 1 d . U . . .
H77 H 0.0843 0.4663 0.6880 0.092 Uiso 1 1 calc R U . . .
C78 C 0.1782(6) 0.5545(4) 0.7510(3) 0.098(2) Uani 1 1 d . U . . .
H78 H 0.1318 0.5760 0.7768 0.117 Uiso 1 1 calc R U . . .
C79 C 0.3458(5) 0.5545(4) 0.7257(2) 0.0859(18) Uani 1 1 d . U . . .
H79 H 0.4113 0.5783 0.7360 0.103 Uiso 1 1 calc R U . . .
C80 C 0.3206(4) 0.4874(3) 0.6720(2) 0.0587(12) Uani 1 1 d . U . . .
C81 C 0.3970(4) 0.4544(4) 0.6339(2) 0.0664(13) Uani 1 1 d . U . . .
C82 C 0.4978(5) 0.4529(4) 0.6597(3) 0.0923(18) Uani 1 1 d . U . . .
H82 H 0.5145 0.4689 0.7013 0.111 Uiso 1 1 calc R U . . .
C83 C 0.5684(5) 0.4278(5) 0.6225(3) 0.101(2) Uani 1 1 d . U . . .
H83 H 0.6334 0.4273 0.6395 0.122 Uiso 1 1 calc R U . . .
C87 C 0.4907(4) 0.3486(3) 0.43559(15) 0.110(2) Uani 1 1 d G U . . .
H87 H 0.4720 0.3306 0.3943 0.132 Uiso 1 1 calc R U . . .
C88 C 0.4199(3) 0.3745(3) 0.47443(19) 0.0863(17) Uani 1 1 d G U . . .
H88 H 0.3539 0.3739 0.4591 0.104 Uiso 1 1 calc R U . . .
C89 C 0.4478(3) 0.4014(3) 0.53614(18) 0.0744(15) Uani 1 1 d G U . . .
C84 C 0.5465(3) 0.4023(3) 0.55902(17) 0.0922(18) Uani 1 1 d G U . . .
C85 C 0.6173(2) 0.3764(3) 0.5202(3) 0.115(2) Uani 1 1 d G U . . .
H85 H 0.6834 0.3770 0.5355 0.138 Uiso 1 1 calc R U . . .
C86 C 0.5894(3) 0.3495(3) 0.4585(2) 0.124(3) Uani 1 1 d G U . . .
H86 H 0.6368 0.3321 0.4325 0.149 Uiso 1 1 calc R U . . .
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
C1 N1 C8 123.6(3) . . ?
C1 N2 C2 124.1(3) . . ?
C1 N2 C9 118.7(3) . . ?
C2 N2 C9 117.0(3) . . ?
C15 N3 C23 117.9(4) . . ?
N1 C1 S1 120.6(3) . . ?
N1 C1 N2 117.0(3) . . ?
N2 C1 S1 122.4(3) . . ?
O1 C2 N2 118.5(4) . . ?
O1 C2 C3 126.0(4) . . ?
N2 C2 C3 115.5(4) . . ?
C4 C3 C2 120.7(4) . . ?
C8 C3 C2 119.9(4) . . ?
C8 C3 C4 119.3(4) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.2(4) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.8(4) . . ?
C6 C5 H5 119.6 . . ?
C5 C6 H6 119.3 . . ?
C7 C6 C5 121.3(4) . . ?
C7 C6 H6 119.3 . . ?
C6 C7 H7 121.0 . . ?
C6 C7 C8 118.1(4) . . ?
C8 C7 H7 121.0 . . ?
N1 C8 C7 119.8(4) . . ?
C3 C8 N1 119.0(4) . . ?
C3 C8 C7 121.2(4) . . ?
C10 C9 N2 118.8(4) . . ?
C10 C9 C14 121.8(4) . . ?
C14 C9 N2 119.5(4) . . ?
C9 C10 H10 120.3 . . ?
C9 C10 C11 119.3(4) . . ?
C11 C10 H10 120.3 . . ?
C10 C11 H11 120.2 . . ?
C12 C11 C10 119.7(4) . . ?
C12 C11 H11 120.2 . . ?
C11 C12 H12 119.4 . . ?
C13 C12 C11 121.2(4) . . ?
C13 C12 H12 119.4 . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.3(4) . . ?
C14 C13 H13 119.8 . . ?
C9 C14 C13 117.7(4) . . ?
C9 C14 C15 124.3(4) . . ?
C13 C14 C15 117.9(4) . . ?
N3 C15 C14 117.3(4) . . ?
N3 C15 C16 123.7(4) . . ?
C16 C15 C14 118.8(4) . . ?
C15 C16 H16 120.6 . . ?
C17 C16 C15 118.7(4) . . ?
C17 C16 H16 120.6 . . ?
C16 C17 H17 120.4 . . ?
C16 C17 C18 119.2(5) . . ?
C18 C17 H17 120.4 . . ?
C17 C18 C19 123.0(5) . . ?
C17 C18 C23 118.4(4) . . ?
C23 C18 C19 118.6(5) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.3(5) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 120.1 . . ?
C19 C20 C21 119.7(5) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 119.5 . . ?
C22 C21 C20 121.0(5) . . ?
C22 C21 H21 119.5 . . ?
C21 C22 H22 119.4 . . ?
C21 C22 C23 121.2(5) . . ?
C23 C22 H22 119.4 . . ?
N3 C23 C18 121.9(4) . . ?
N3 C23 C22 119.0(4) . . ?
C22 C23 C18 119.1(4) . . ?
C24 N4 C25 124.4(4) . . ?
C24 N5 C31 125.6(3) . . ?
C24 N5 C32 117.9(3) . . ?
C31 N5 C32 116.5(3) . . ?
C38 N6 C44 118.0(4) . . ?
N4 C24 S2 121.5(3) . . ?
N4 C24 N5 115.6(3) . . ?
N5 C24 S2 122.9(3) . . ?
C26 C25 N4 120.2(4) . . ?
C26 C25 C30 120.6(4) . . ?
C30 C25 N4 119.2(3) . . ?
C25 C26 H26 120.6 . . ?
C25 C26 C27 118.9(4) . . ?
C27 C26 H26 120.6 . . ?
C26 C27 H27 119.2 . . ?
C26 C27 C28 121.6(4) . . ?
C28 C27 H27 119.2 . . ?
C27 C28 H28 120.3 . . ?
C29 C28 C27 119.4(4) . . ?
C29 C28 H28 120.3 . . ?
C28 C29 H29 120.1 . . ?
C28 C29 C30 119.9(4) . . ?
C30 C29 H29 120.1 . . ?
C25 C30 C29 119.7(4) . . ?
C25 C30 C31 119.7(4) . . ?
C29 C30 C31 120.6(4) . . ?
O2 C31 N5 119.7(4) . . ?
O2 C31 C30 124.9(4) . . ?
N5 C31 C30 115.4(4) . . ?
C33 C32 N5 115.5(4) . . ?
C33 C32 C37 122.6(4) . . ?
C37 C32 N5 121.8(4) . . ?
C32 C33 H33 120.1 . . ?
C35 C33 C32 119.7(5) . . ?
C35 C33 H33 120.1 . . ?
C35 C34 H34 118.9 . . ?
C36 C34 H34 118.9 . . ?
C36 C34 C35 122.2(5) . . ?
C33 C35 C34 118.0(5) . . ?
C33 C35 H35 121.0 . . ?
C34 C35 H35 121.0 . . ?
C34 C36 H36 119.0 . . ?
C34 C36 C37 121.9(5) . . ?
C37 C36 H36 119.0 . . ?
C32 C37 C36 115.4(5) . . ?
C32 C37 C38 123.6(4) . . ?
C36 C37 C38 121.0(5) . . ?
N6 C38 C37 118.3(4) . . ?
N6 C38 C39 121.6(6) . . ?
C39 C38 C37 120.0(5) . . ?
C38 C39 H39 120.6 . . ?
C40 C39 C38 118.7(6) . . ?
C40 C39 H39 120.6 . . ?
C39 C40 H40 119.2 . . ?
C39 C40 C02V 121.5(6) . . ?
C02V C40 H40 119.2 . . ?
C43 C42 H42 120.0 . . ?
C43 C42 C039 120.0 . . ?
C039 C42 H42 120.0 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 C42 120.0 . . ?
C44 C43 H43 120.0 . . ?
C43 C44 N6 117.3(4) . . ?
C43 C44 C02V 120.0 . . ?
C02V C44 N6 122.7(4) . . ?
C40 C02V C44 117.4(4) . . ?
C40 C02V C41 122.6(4) . . ?
C41 C02V C44 120.0 . . ?
C02V C41 H41 120.0 . . ?
C039 C41 C02V 120.0 . . ?
C039 C41 H41 120.0 . . ?
C42 C039 H039 120.0 . . ?
C41 C039 C42 120.0 . . ?
C41 C039 H039 120.0 . . ?
C45 N7 C46 123.6(3) . . ?
C45 N8 C52 123.4(3) . . ?
C45 N8 C53 118.8(3) . . ?
C52 N8 C53 117.5(3) . . ?
C59 N9 C63 118.1(4) . . ?
N7 C45 S3 120.8(3) . . ?
N7 C45 N8 117.4(3) . . ?
N8 C45 S3 121.8(3) . . ?
N7 C46 C51 119.9(4) . . ?
C47 C46 N7 120.4(4) . . ?
C47 C46 C51 119.7(4) . . ?
C46 C47 H47 120.0 . . ?
C48 C47 C46 119.9(4) . . ?
C48 C47 H47 120.0 . . ?
C47 C48 H48 119.6 . . ?
C47 C48 C49 120.8(4) . . ?
C49 C48 H48 119.6 . . ?
C48 C49 H49 119.9 . . ?
C50 C49 C48 120.2(4) . . ?
C50 C49 H49 119.9 . . ?
C49 C50 H50 120.0 . . ?
C49 C50 C51 120.0(4) . . ?
C51 C50 H50 120.0 . . ?
C46 C51 C50 119.4(4) . . ?
C46 C51 C52 119.4(4) . . ?
C50 C51 C52 121.1(4) . . ?
O3 C52 N8 118.9(4) . . ?
O3 C52 C51 125.0(4) . . ?
N8 C52 C51 116.1(4) . . ?
C54 C53 N8 118.0(4) . . ?
C54 C53 C58 122.5(4) . . ?
C58 C53 N8 119.5(4) . . ?
C53 C54 H54 119.9 . . ?
C53 C54 C55 120.2(4) . . ?
C55 C54 H54 119.9 . . ?
C54 C55 H55 120.1 . . ?
C54 C55 C57 119.8(4) . . ?
C57 C55 H55 120.1 . . ?
C57 C56 H56 118.6 . . ?
C57 C56 C58 122.7(5) . . ?
C58 C56 H56 118.6 . . ?
C55 C57 H57 120.5 . . ?
C56 C57 C55 119.0(4) . . ?
C56 C57 H57 120.5 . . ?
C53 C58 C59 124.8(4) . . ?
C56 C58 C53 115.8(4) . . ?
C56 C58 C59 119.4(4) . . ?
N9 C59 C58 116.3(4) . . ?
N9 C59 C60 122.3(4) . . ?
C60 C59 C58 121.2(4) . . ?
C59 C60 H60 120.2 . . ?
C61 C60 C59 119.6(5) . . ?
C61 C60 H60 120.2 . . ?
C60 C61 H61 120.5 . . ?
C60 C61 C62 119.0(5) . . ?
C62 C61 H61 120.5 . . ?
C61 C62 C63 118.5(5) . . ?
C61 C62 C67 123.1(5) . . ?
C67 C62 C63 118.4(5) . . ?
N9 C63 C62 122.2(5) . . ?
N9 C63 C66 117.8(5) . . ?
C66 C63 C62 119.9(5) . . ?
C65 C64 H64 119.6 . . ?
C67 C64 H64 119.6 . . ?
C67 C64 C65 120.7(6) . . ?
C64 C65 H65 119.9 . . ?
C66 C65 C64 120.2(6) . . ?
C66 C65 H65 119.9 . . ?
C63 C66 H66 120.0 . . ?
C65 C66 C63 120.1(6) . . ?
C65 C66 H66 120.0 . . ?
C62 C67 H67 119.6 . . ?
C64 C67 C62 120.7(6) . . ?
C64 C67 H67 119.6 . . ?
C68 N10 C69 124.5(3) . . ?
C68 N11 C76 118.5(3) . . ?
C75 N11 C68 124.6(4) . . ?
C75 N11 C76 116.8(3) . . ?
C81 N12 C89 120.9(4) . . ?
C78 C033 H033 119.5 . . ?
C78 C033 C79 121.1(6) . . ?
C79 C033 H033 119.5 . . ?
N10 C68 S4 121.7(3) . . ?
N10 C68 N11 116.4(4) . . ?
N11 C68 S4 121.9(3) . . ?
N10 C69 C70 120.6(4) . . ?
N10 C69 C74 118.4(4) . . ?
C70 C69 C74 121.0(4) . . ?
C69 C70 H70 120.4 . . ?
C71 C70 C69 119.2(4) . . ?
C71 C70 H70 120.4 . . ?
C70 C71 H71 119.6 . . ?
C70 C71 C72 120.8(5) . . ?
C72 C71 H71 119.6 . . ?
C71 C72 H72 119.8 . . ?
C73 C72 C71 120.4(5) . . ?
C73 C72 H72 119.8 . . ?
C72 C73 H73 120.0 . . ?
C72 C73 C74 119.9(4) . . ?
C74 C73 H73 120.0 . . ?
C69 C74 C73 118.6(4) . . ?
C69 C74 C75 120.0(4) . . ?
C73 C74 C75 121.4(4) . . ?
O4 C75 N11 118.8(4) . . ?
O4 C75 C74 125.2(4) . . ?
N11 C75 C74 116.0(4) . . ?
C77 C76 N11 116.9(5) . . ?
C80 C76 N11 119.8(4) . . ?
C80 C76 C77 123.2(5) . . ?
C76 C77 H77 120.0 . . ?
C78 C77 C76 119.9(6) . . ?
C78 C77 H77 120.0 . . ?
C033 C78 C77 118.7(7) . . ?
C033 C78 H78 120.7 . . ?
C77 C78 H78 120.7 . . ?
C033 C79 H79 119.0 . . ?
C80 C79 C033 122.0(6) . . ?
C80 C79 H79 119.0 . . ?
C76 C80 C79 115.1(5) . . ?
C76 C80 C81 124.9(5) . . ?
C79 C80 C81 120.1(5) . . ?
N12 C81 C80 120.2(5) . . ?
N12 C81 C82 119.2(6) . . ?
C82 C81 C80 120.6(5) . . ?
C81 C82 H82 120.4 . . ?
C83 C82 C81 119.2(6) . . ?
C83 C82 H82 120.4 . . ?
C82 C83 H83 118.7 . . ?
C82 C83 C84 122.5(6) . . ?
C84 C83 H83 118.7 . . ?
C88 C87 H87 120.0 . . ?
C88 C87 C86 120.0 . . ?
C86 C87 H87 120.0 . . ?
C87 C88 H88 120.0 . . ?
C87 C88 C89 120.0 . . ?
C89 C88 H88 120.0 . . ?
C88 C89 N12 118.4(4) . . ?
C84 C89 N12 121.6(4) . . ?
C84 C89 C88 120.0 . . ?
C89 C84 C83 116.5(4) . . ?
C85 C84 C83 123.5(5) . . ?
C85 C84 C89 120.0 . . ?
C84 C85 H85 120.0 . . ?
C84 C85 C86 120.0 . . ?
C86 C85 H85 120.0 . . ?
C87 C86 H86 120.0 . . ?
C85 C86 C87 120.0 . . ?
C85 C86 H86 120.0 . . ?
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 C1 1.660(4) . ?
O1 C2 1.219(5) . ?
N1 C1 1.367(5) . ?
N1 C8 1.395(5) . ?
N2 C1 1.390(5) . ?
N2 C2 1.405(5) . ?
N2 C9 1.476(5) . ?
N3 C15 1.310(5) . ?
N3 C23 1.379(5) . ?
C2 C3 1.470(6) . ?
C3 C4 1.396(5) . ?
C3 C8 1.391(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.375(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.381(6) . ?
C6 H6 0.9300 . ?
C6 C7 1.372(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.397(5) . ?
C9 C10 1.377(6) . ?
C9 C14 1.399(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.402(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.381(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.371(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.416(6) . ?
C14 C15 1.513(6) . ?
C15 C16 1.418(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.374(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.402(6) . ?
C18 C19 1.426(6) . ?
C18 C23 1.414(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.379(7) . ?
C20 H20 0.9300 . ?
C20 C21 1.400(8) . ?
C21 H21 0.9300 . ?
C21 C22 1.351(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.404(6) . ?
S2 C24 1.657(4) . ?
O2 C31 1.215(5) . ?
N4 C24 1.356(5) . ?
N4 C25 1.409(5) . ?
N5 C24 1.390(5) . ?
N5 C31 1.415(5) . ?
N5 C32 1.454(5) . ?
N6 C38 1.331(6) . ?
N6 C44 1.408(5) . ?
C25 C26 1.380(5) . ?
C25 C30 1.392(6) . ?
C26 H26 0.9300 . ?
C26 C27 1.388(6) . ?
C27 H27 0.9300 . ?
C27 C28 1.393(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.374(6) . ?
C29 H29 0.9300 . ?
C29 C30 1.409(6) . ?
C30 C31 1.458(6) . ?
C32 C33 1.397(6) . ?
C32 C37 1.398(6) . ?
C33 H33 0.9300 . ?
C33 C35 1.379(6) . ?
C34 H34 0.9300 . ?
C34 C35 1.381(7) . ?
C34 C36 1.358(7) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C36 C37 1.400(6) . ?
C37 C38 1.493(7) . ?
C38 C39 1.433(7) . ?
C39 H39 0.9300 . ?
C39 C40 1.368(8) . ?
C40 H40 0.9300 . ?
C40 C02V 1.387(8) . ?
C42 H42 0.9300 . ?
C42 C43 1.3900 . ?
C42 C039 1.3900 . ?
C43 H43 0.9300 . ?
C43 C44 1.3900 . ?
C44 C02V 1.3900 . ?
C02V C41 1.3900 . ?
C41 H41 0.9300 . ?
C41 C039 1.3900 . ?
C039 H039 0.9300 . ?
S3 C45 1.667(4) . ?
O3 C52 1.229(5) . ?
N7 C45 1.353(5) . ?
N7 C46 1.384(5) . ?
N8 C45 1.400(5) . ?
N8 C52 1.418(5) . ?
N8 C53 1.459(5) . ?
N9 C59 1.345(6) . ?
N9 C63 1.368(6) . ?
C46 C47 1.382(6) . ?
C46 C51 1.401(6) . ?
C47 H47 0.9300 . ?
C47 C48 1.376(6) . ?
C48 H48 0.9300 . ?
C48 C49 1.391(6) . ?
C49 H49 0.9300 . ?
C49 C50 1.359(6) . ?
C50 H50 0.9300 . ?
C50 C51 1.409(6) . ?
C51 C52 1.450(6) . ?
C53 C54 1.360(6) . ?
C53 C58 1.406(6) . ?
C54 H54 0.9300 . ?
C54 C55 1.387(6) . ?
C55 H55 0.9300 . ?
C55 C57 1.393(7) . ?
C56 H56 0.9300 . ?
C56 C57 1.379(6) . ?
C56 C58 1.404(6) . ?
C57 H57 0.9300 . ?
C58 C59 1.460(6) . ?
C59 C60 1.422(6) . ?
C60 H60 0.9300 . ?
C60 C61 1.370(7) . ?
C61 H61 0.9300 . ?
C61 C62 1.411(7) . ?
C62 C63 1.414(7) . ?
C62 C67 1.414(7) . ?
C63 C66 1.411(7) . ?
C64 H64 0.9300 . ?
C64 C65 1.408(8) . ?
C64 C67 1.361(8) . ?
C65 H65 0.9300 . ?
C65 C66 1.367(7) . ?
C66 H66 0.9300 . ?
C67 H67 0.9300 . ?
S4 C68 1.664(5) . ?
O4 C75 1.241(5) . ?
N10 C68 1.337(5) . ?
N10 C69 1.395(5) . ?
N11 C68 1.400(5) . ?
N11 C75 1.394(5) . ?
N11 C76 1.473(6) . ?
N12 C81 1.342(6) . ?
N12 C89 1.406(5) . ?
C033 H033 0.9300 . ?
C033 C78 1.360(9) . ?
C033 C79 1.407(9) . ?
C69 C70 1.399(6) . ?
C69 C74 1.401(6) . ?
C70 H70 0.9300 . ?
C70 C71 1.364(6) . ?
C71 H71 0.9300 . ?
C71 C72 1.398(6) . ?
C72 H72 0.9300 . ?
C72 C73 1.377(6) . ?
C73 H73 0.9300 . ?
C73 C74 1.406(6) . ?
C74 C75 1.438(6) . ?
C76 C77 1.404(7) . ?
C76 C80 1.385(7) . ?
C77 H77 0.9300 . ?
C77 C78 1.386(8) . ?
C78 H78 0.9300 . ?
C79 H79 0.9300 . ?
C79 C80 1.406(7) . ?
C80 C81 1.460(7) . ?
C81 C82 1.440(8) . ?
C82 H82 0.9300 . ?
C82 C83 1.361(8) . ?
C83 H83 0.9300 . ?
C83 C84 1.416(8) . ?
C87 H87 0.9300 . ?
C87 C88 1.3900 . ?
C87 C86 1.3900 . ?
C88 H88 0.9300 . ?
C88 C89 1.3900 . ?
C89 C84 1.3900 . ?
C84 C85 1.3900 . ?
C85 H85 0.9300 . ?
C85 C86 1.3900 . ?
C86 H86 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
O1 C2 C3 C4 -8.0(7) . . . . ?
O1 C2 C3 C8 175.2(4) . . . . ?
N2 C2 C3 C4 170.8(4) . . . . ?
N2 C2 C3 C8 -5.9(5) . . . . ?
N2 C9 C10 C11 179.3(4) . . . . ?
N2 C9 C14 C13 -179.6(3) . . . . ?
N2 C9 C14 C15 -1.2(6) . . . . ?
N3 C15 C16 C17 -4.4(7) . . . . ?
C1 N1 C8 C3 8.0(6) . . . . ?
C1 N1 C8 C7 -172.6(4) . . . . ?
C1 N2 C2 O1 -171.5(4) . . . . ?
C1 N2 C2 C3 9.6(5) . . . . ?
C1 N2 C9 C10 90.2(5) . . . . ?
C1 N2 C9 C14 -91.2(4) . . . . ?
C2 N2 C1 S1 175.9(3) . . . . ?
C2 N2 C1 N1 -4.6(6) . . . . ?
C2 N2 C9 C10 -93.3(4) . . . . ?
C2 N2 C9 C14 85.3(4) . . . . ?
C2 C3 C4 C5 -176.9(4) . . . . ?
C2 C3 C8 N1 -2.2(6) . . . . ?
C2 C3 C8 C7 178.3(4) . . . . ?
C3 C4 C5 C6 -0.4(7) . . . . ?
C4 C3 C8 N1 -179.0(4) . . . . ?
C4 C3 C8 C7 1.5(6) . . . . ?
C4 C5 C6 C7 -0.4(7) . . . . ?
C5 C6 C7 C8 1.7(6) . . . . ?
C6 C7 C8 N1 178.3(4) . . . . ?
C6 C7 C8 C3 -2.3(6) . . . . ?
C8 N1 C1 S1 174.9(3) . . . . ?
C8 N1 C1 N2 -4.7(6) . . . . ?
C8 C3 C4 C5 -0.2(6) . . . . ?
C9 N2 C1 S1 -8.0(5) . . . . ?
C9 N2 C1 N1 171.6(3) . . . . ?
C9 N2 C2 O1 12.3(5) . . . . ?
C9 N2 C2 C3 -166.6(3) . . . . ?
C9 C10 C11 C12 -0.4(6) . . . . ?
C9 C14 C15 N3 -35.4(6) . . . . ?
C9 C14 C15 C16 149.5(4) . . . . ?
C10 C9 C14 C13 -1.0(6) . . . . ?
C10 C9 C14 C15 177.3(4) . . . . ?
C10 C11 C12 C13 0.4(7) . . . . ?
C11 C12 C13 C14 -0.7(7) . . . . ?
C12 C13 C14 C9 1.0(6) . . . . ?
C12 C13 C14 C15 -177.5(4) . . . . ?
C13 C14 C15 N3 142.9(4) . . . . ?
C13 C14 C15 C16 -32.2(6) . . . . ?
C14 C9 C10 C11 0.8(6) . . . . ?
C14 C15 C16 C17 170.4(4) . . . . ?
C15 N3 C23 C18 -0.2(6) . . . . ?
C15 N3 C23 C22 178.9(4) . . . . ?
C15 C16 C17 C18 0.9(7) . . . . ?
C16 C17 C18 C19 -177.8(5) . . . . ?
C16 C17 C18 C23 2.5(7) . . . . ?
C17 C18 C19 C20 -179.9(5) . . . . ?
C17 C18 C23 N3 -3.0(7) . . . . ?
C17 C18 C23 C22 177.8(4) . . . . ?
C18 C19 C20 C21 1.7(8) . . . . ?
C19 C18 C23 N3 177.3(4) . . . . ?
C19 C18 C23 C22 -1.8(7) . . . . ?
C19 C20 C21 C22 -1.0(9) . . . . ?
C20 C21 C22 C23 -1.1(8) . . . . ?
C21 C22 C23 N3 -176.6(5) . . . . ?
C21 C22 C23 C18 2.5(7) . . . . ?
C23 N3 C15 C14 -170.9(4) . . . . ?
C23 N3 C15 C16 4.0(6) . . . . ?
C23 C18 C19 C20 -0.2(7) . . . . ?
N4 C25 C26 C27 179.6(4) . . . . ?
N4 C25 C30 C29 -179.3(4) . . . . ?
N4 C25 C30 C31 0.1(6) . . . . ?
N5 C32 C33 C35 -179.5(4) . . . . ?
N5 C32 C37 C36 178.4(4) . . . . ?
N5 C32 C37 C38 -2.0(7) . . . . ?
N6 C38 C39 C40 0.9(8) . . . . ?
N6 C44 C02V C40 0.9(5) . . . . ?
N6 C44 C02V C41 -179.7(3) . . . . ?
C24 N4 C25 C26 178.6(4) . . . . ?
C24 N4 C25 C30 -2.9(6) . . . . ?
C24 N5 C31 O2 177.7(4) . . . . ?
C24 N5 C31 C30 -2.5(6) . . . . ?
C24 N5 C32 C33 -89.9(5) . . . . ?
C24 N5 C32 C37 92.4(5) . . . . ?
C25 N4 C24 S2 -176.9(3) . . . . ?
C25 N4 C24 N5 2.7(6) . . . . ?
C25 C26 C27 C28 -0.1(7) . . . . ?
C25 C30 C31 O2 -177.9(4) . . . . ?
C25 C30 C31 N5 2.3(6) . . . . ?
C26 C25 C30 C29 -0.7(6) . . . . ?
C26 C25 C30 C31 178.7(4) . . . . ?
C26 C27 C28 C29 -1.2(7) . . . . ?
C27 C28 C29 C30 1.5(7) . . . . ?
C28 C29 C30 C25 -0.6(7) . . . . ?
C28 C29 C30 C31 -180.0(4) . . . . ?
C29 C30 C31 O2 1.5(7) . . . . ?
C29 C30 C31 N5 -178.3(4) . . . . ?
C30 C25 C26 C27 1.0(6) . . . . ?
C31 N5 C24 S2 179.7(3) . . . . ?
C31 N5 C24 N4 0.1(6) . . . . ?
C31 N5 C32 C33 89.7(5) . . . . ?
C31 N5 C32 C37 -88.1(5) . . . . ?
C32 N5 C24 S2 -0.8(5) . . . . ?
C32 N5 C24 N4 179.6(3) . . . . ?
C32 N5 C31 O2 -1.8(6) . . . . ?
C32 N5 C31 C30 178.0(4) . . . . ?
C32 C33 C35 C34 1.5(7) . . . . ?
C32 C37 C38 N6 28.5(7) . . . . ?
C32 C37 C38 C39 -153.2(5) . . . . ?
C33 C32 C37 C36 0.8(7) . . . . ?
C33 C32 C37 C38 -179.6(4) . . . . ?
C34 C36 C37 C32 0.4(7) . . . . ?
C34 C36 C37 C38 -179.2(5) . . . . ?
C35 C34 C36 C37 -0.6(8) . . . . ?
C36 C34 C35 C33 -0.3(8) . . . . ?
C36 C37 C38 N6 -152.0(5) . . . . ?
C36 C37 C38 C39 26.4(7) . . . . ?
C37 C32 C33 C35 -1.8(7) . . . . ?
C37 C38 C39 C40 -177.3(5) . . . . ?
C38 N6 C44 C43 179.9(3) . . . . ?
C38 N6 C44 C02V -0.4(5) . . . . ?
C38 C39 C40 C02V -0.3(9) . . . . ?
C39 C40 C02V C44 -0.5(8) . . . . ?
C39 C40 C02V C41 -179.9(4) . . . . ?
C40 C02V C41 C039 179.3(5) . . . . ?
C42 C43 C44 N6 179.7(3) . . . . ?
C42 C43 C44 C02V 0.0 . . . . ?
C43 C42 C039 C41 0.0 . . . . ?
C43 C44 C02V C40 -179.4(5) . . . . ?
C43 C44 C02V C41 0.0 . . . . ?
C44 N6 C38 C37 177.7(4) . . . . ?
C44 N6 C38 C39 -0.6(7) . . . . ?
C44 C02V C41 C039 0.0 . . . . ?
C02V C41 C039 C42 0.0 . . . . ?
C039 C42 C43 C44 0.0 . . . . ?
N7 C46 C47 C48 -179.3(4) . . . . ?
N7 C46 C51 C50 179.8(4) . . . . ?
N7 C46 C51 C52 -2.0(6) . . . . ?
N8 C53 C54 C55 -178.7(4) . . . . ?
N8 C53 C58 C56 177.6(4) . . . . ?
N8 C53 C58 C59 -5.0(6) . . . . ?
N9 C59 C60 C61 -3.8(7) . . . . ?
N9 C63 C66 C65 -177.6(5) . . . . ?
C45 N7 C46 C47 -177.4(4) . . . . ?
C45 N7 C46 C51 3.3(6) . . . . ?
C45 N8 C52 O3 -173.9(4) . . . . ?
C45 N8 C52 C51 5.4(6) . . . . ?
C45 N8 C53 C54 94.8(5) . . . . ?
C45 N8 C53 C58 -83.6(5) . . . . ?
C46 N7 C45 S3 -179.6(3) . . . . ?
C46 N7 C45 N8 -0.2(6) . . . . ?
C46 C47 C48 C49 0.2(8) . . . . ?
C46 C51 C52 O3 177.2(4) . . . . ?
C46 C51 C52 N8 -2.1(6) . . . . ?
C47 C46 C51 C50 0.5(6) . . . . ?
C47 C46 C51 C52 178.7(4) . . . . ?
C47 C48 C49 C50 -0.7(8) . . . . ?
C48 C49 C50 C51 1.1(8) . . . . ?
C49 C50 C51 C46 -1.0(7) . . . . ?
C49 C50 C51 C52 -179.2(4) . . . . ?
C50 C51 C52 O3 -4.6(7) . . . . ?
C50 C51 C52 N8 176.1(4) . . . . ?
C51 C46 C47 C48 0.0(7) . . . . ?
C52 N8 C45 S3 175.1(3) . . . . ?
C52 N8 C45 N7 -4.4(6) . . . . ?
C52 N8 C53 C54 -90.2(5) . . . . ?
C52 N8 C53 C58 91.4(5) . . . . ?
C53 N8 C45 S3 -10.2(5) . . . . ?
C53 N8 C45 N7 170.3(4) . . . . ?
C53 N8 C52 O3 11.3(6) . . . . ?
C53 N8 C52 C51 -169.3(3) . . . . ?
C53 C54 C55 C57 0.6(7) . . . . ?
C53 C58 C59 N9 -31.4(6) . . . . ?
C53 C58 C59 C60 153.1(5) . . . . ?
C54 C53 C58 C56 -0.7(6) . . . . ?
C54 C53 C58 C59 176.7(4) . . . . ?
C54 C55 C57 C56 0.3(7) . . . . ?
C56 C58 C59 N9 145.8(4) . . . . ?
C56 C58 C59 C60 -29.6(7) . . . . ?
C57 C56 C58 C53 1.6(7) . . . . ?
C57 C56 C58 C59 -175.9(5) . . . . ?
C58 C53 C54 C55 -0.4(6) . . . . ?
C58 C56 C57 C55 -1.4(7) . . . . ?
C58 C59 C60 C61 171.4(4) . . . . ?
C59 N9 C63 C62 -0.3(7) . . . . ?
C59 N9 C63 C66 177.2(5) . . . . ?
C59 C60 C61 C62 -0.7(8) . . . . ?
C60 C61 C62 C63 4.4(8) . . . . ?
C60 C61 C62 C67 -177.2(5) . . . . ?
C61 C62 C63 N9 -4.0(8) . . . . ?
C61 C62 C63 C66 178.5(5) . . . . ?
C61 C62 C67 C64 -179.0(6) . . . . ?
C62 C63 C66 C65 -0.1(8) . . . . ?
C63 N9 C59 C58 -171.2(4) . . . . ?
C63 N9 C59 C60 4.2(7) . . . . ?
C63 C62 C67 C64 -0.5(8) . . . . ?
C64 C65 C66 C63 0.5(9) . . . . ?
C65 C64 C67 C62 1.0(10) . . . . ?
C67 C62 C63 N9 177.5(5) . . . . ?
C67 C62 C63 C66 0.0(8) . . . . ?
C67 C64 C65 C66 -1.0(10) . . . . ?
N10 C69 C70 C71 180.0(4) . . . . ?
N10 C69 C74 C73 -179.7(4) . . . . ?
N10 C69 C74 C75 -0.6(6) . . . . ?
N11 C76 C77 C78 -179.2(4) . . . . ?
N11 C76 C80 C79 178.7(4) . . . . ?
N11 C76 C80 C81 -2.5(7) . . . . ?
N12 C81 C82 C83 2.4(8) . . . . ?
N12 C89 C84 C83 2.1(5) . . . . ?
N12 C89 C84 C85 -179.7(4) . . . . ?
C033 C79 C80 C76 0.1(7) . . . . ?
C033 C79 C80 C81 -178.8(5) . . . . ?
C68 N10 C69 C70 177.8(4) . . . . ?
C68 N10 C69 C74 -1.3(6) . . . . ?
C68 N11 C75 O4 179.7(4) . . . . ?
C68 N11 C75 C74 -0.7(6) . . . . ?
C68 N11 C76 C77 -97.4(5) . . . . ?
C68 N11 C76 C80 84.3(5) . . . . ?
C69 N10 C68 S4 -178.0(3) . . . . ?
C69 N10 C68 N11 2.1(6) . . . . ?
C69 C70 C71 C72 0.3(7) . . . . ?
C69 C74 C75 O4 -178.9(4) . . . . ?
C69 C74 C75 N11 1.5(6) . . . . ?
C70 C69 C74 C73 1.1(6) . . . . ?
C70 C69 C74 C75 -179.7(4) . . . . ?
C70 C71 C72 C73 0.2(8) . . . . ?
C71 C72 C73 C74 0.1(8) . . . . ?
C72 C73 C74 C69 -0.7(7) . . . . ?
C72 C73 C74 C75 -179.8(4) . . . . ?
C73 C74 C75 O4 0.2(7) . . . . ?
C73 C74 C75 N11 -179.4(4) . . . . ?
C74 C69 C70 C71 -0.9(7) . . . . ?
C75 N11 C68 S4 179.0(3) . . . . ?
C75 N11 C68 N10 -1.1(6) . . . . ?
C75 N11 C76 C77 86.6(5) . . . . ?
C75 N11 C76 C80 -91.7(5) . . . . ?
C76 N11 C68 S4 3.3(6) . . . . ?
C76 N11 C68 N10 -176.7(4) . . . . ?
C76 N11 C75 O4 -4.5(6) . . . . ?
C76 N11 C75 C74 175.1(4) . . . . ?
C76 C77 C78 C033 0.7(8) . . . . ?
C76 C80 C81 N12 29.8(7) . . . . ?
C76 C80 C81 C82 -152.0(5) . . . . ?
C77 C76 C80 C79 0.6(7) . . . . ?
C77 C76 C80 C81 179.4(4) . . . . ?
C78 C033 C79 C80 -0.3(9) . . . . ?
C79 C033 C78 C77 -0.1(9) . . . . ?
C79 C80 C81 N12 -151.5(5) . . . . ?
C79 C80 C81 C82 26.8(7) . . . . ?
C80 C76 C77 C78 -1.0(7) . . . . ?
C80 C81 C82 C83 -175.9(5) . . . . ?
C81 N12 C89 C88 -179.8(4) . . . . ?
C81 N12 C89 C84 -0.1(6) . . . . ?
C81 C82 C83 C84 -0.3(10) . . . . ?
C82 C83 C84 C89 -1.8(8) . . . . ?
C82 C83 C84 C85 -180.0(5) . . . . ?
C83 C84 C85 C86 178.1(5) . . . . ?
C87 C88 C89 N12 179.7(4) . . . . ?
C87 C88 C89 C84 0.0 . . . . ?
C88 C87 C86 C85 0.0 . . . . ?
C88 C89 C84 C83 -178.2(4) . . . . ?
C88 C89 C84 C85 0.0 . . . . ?
C89 N12 C81 C80 176.1(4) . . . . ?
C89 N12 C81 C82 -2.1(7) . . . . ?
C89 C84 C85 C86 0.0 . . . . ?
C84 C85 C86 C87 0.0 . . . . ?
C86 C87 C88 C89 0.0 . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.232 0.577 0.743 316 109 ' '
2 0.232 0.423 0.257 316 109 ' '
