#------------------------------------------------------------------------------
#$Date: 2020-05-04 05:44:48 +0300 (Mon, 04 May 2020) $
#$Revision: 251472 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/82/4038232.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_4038232
loop_
_publ_author_name
'Mao, Jialin'
'Hai, Yu'
'Ye, Hebo'
'You, Lei'
_publ_section_title
;
 Adaptive Covalent Networks Enabled by Dual Reactivity: The Evolution of
 Reversible Covalent Bonds, Their Molecular Assemblies, and Guest
 Recognition.
;
_journal_issue                   8
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              5351
_journal_page_last               5361
_journal_paper_doi               10.1021/acs.joc.0c00051
_journal_volume                  85
_journal_year                    2020
_chemical_formula_moiety         'C28 H32 N4 O4 S2'
_chemical_formula_sum            'C28 H32 N4 O4 S2'
_chemical_formula_weight         552.70
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2019-10-18
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                95.055(4)
_cell_angle_beta                 95.992(4)
_cell_angle_gamma                100.265(5)
_cell_formula_units_Z            4
_cell_length_a                   8.0998(5)
_cell_length_b                   11.0792(6)
_cell_length_c                   30.7422(9)
_cell_measurement_reflns_used    12503
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      60.2130
_cell_measurement_theta_min      2.5230
_cell_volume                     2683.7(2)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            37170
_diffrn_reflns_theta_full        27.61
_diffrn_reflns_theta_max         27.61
_diffrn_reflns_theta_min         1.34
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.241
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1330
_refine_diff_density_max         0.711
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         12071
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.1447
_refine_ls_R_factor_gt           0.1150
_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)+(0.0814P)²+17.4010P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3299
_refine_ls_wR_factor_ref         0.3434
_reflns_number_gt                8145
_reflns_number_total             12071
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo0c00051_si_002.cif
_cod_data_source_block           2C
_cod_depositor_comments
'Adding full bibliography for 4038227--4038237.cif.'
_cod_database_code               4038232
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Ternary CH refined with riding coordinates:
 C16(H16), C52(H52), C8(H8), C19(H19)
2.b Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C23(H23A,H23B), C31(H31A,H31B), C44(H44A,H44B), C53(H53A,
 H53B), C67(H67A,H67B), C68(H68A,H68B), C71(H71A,H71B), C29(H29A,H29B),
 C30(H30A,H30B), C34(H34A,H34B), C39(H39A,H39B), C41(H41A,H41B), C45(H45A,H45B),
  C56(H56A,H56B), C62(H62A,H62B)
2.c Aromatic/amide H refined with riding coordinates:
 N22(H22), C40(H40), C48(H48), C50(H50), C51(H51), C55(H55), C57(H57),
 C58(H58), C60(H60), N61(H61), C63(H63), C64(H64), C69(H69), C70(H70), N3(H3),
 N10(H10), C25(H25), C32(H32), C33(H33), C35(H35), C37(H37), C47(H47), C49(H49),
  C54(H54), C59(H59), C65(H65), C66(H66), C72(H72)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
S1 S 0.9078(2) -0.00694(16) 0.07281(6) 0.0485(4) Uani 1 d . . .
S4 S 1.0937(3) 0.01944(18) 0.39476(6) 0.0560(5) Uani 1 d . . .
O1 O 1.0576(6) 0.0820(5) 0.08951(18) 0.0609(13) Uani 1 d . . .
O2 O 0.9272(8) -0.1024(5) 0.04005(17) 0.0658(15) Uani 1 d . . .
N6 N 1.0427(7) 0.1062(5) 0.35710(18) 0.0470(13) Uani 1 d . . .
N11 N 0.8119(8) -0.0639(5) 0.11346(18) 0.0496(13) Uani 1 d . . .
C13 C 0.8028(9) 0.0806(7) 0.3972(2) 0.0519(16) Uani 1 d . . .
C16 C 0.8889(9) 0.1595(6) 0.3655(2) 0.0507(16) Uani 1 d . . .
H16 H 0.9278 0.2451 0.3807 0.061 Uiso 1 calc . . R
C18 C 0.7446(9) 0.0659(7) 0.0546(2) 0.0508(16) Uani 1 d . . .
C20 C 1.1821(10) 0.1898(7) 0.3421(3) 0.0578(18) Uani 1 d . . .
H20A H 1.2500 0.2416 0.3680 0.069 Uiso 1 calc . . R
H20B H 1.1343 0.2454 0.3229 0.069 Uiso 1 calc . . R
C21 C 1.1007(10) -0.0863(7) 0.1912(2) 0.0538(17) Uani 1 d . . .
N22 N 0.7850(9) 0.1662(6) 0.3260(2) 0.0649(18) Uani 1 d . . .
H22 H 0.7561 0.2363 0.3199 0.078 Uiso 1 calc . . R
C23 C 0.8646(11) -0.1748(6) 0.1292(3) 0.062(2) Uani 1 d . . .
H23A H 0.8388 -0.2418 0.1046 0.074 Uiso 1 calc . . R
H23B H 0.7956 -0.2015 0.1526 0.074 Uiso 1 calc . . R
C24 C 0.6027(10) 0.0241(7) 0.0741(2) 0.0539(17) Uani 1 d . . .
C26 C 1.2197(9) 0.0510(7) 0.2746(2) 0.0519(16) Uani 1 d . . .
O28 O 1.1213(9) -0.0960(5) 0.3751(2) 0.085(2) Uani 1 d . . .
C31 C 1.0493(11) -0.1593(7) 0.1471(2) 0.062(2) Uani 1 d . . .
H31A H 1.0772 -0.2423 0.1490 0.075 Uiso 1 calc . . R
H31B H 1.1180 -0.1189 0.1257 0.075 Uiso 1 calc . . R
O36 O 1.2290(8) 0.0882(6) 0.42742(19) 0.0790(18) Uani 1 d . . .
C38 C 0.8990(10) 0.0027(7) 0.4153(2) 0.0555(17) Uani 1 d . . .
C40 C 0.6479(10) 0.0853(8) 0.4107(3) 0.0621(19) Uani 1 d . . .
H40 H 0.5786 0.1378 0.3986 0.074 Uiso 1 calc . . R
C44 C 1.2968(10) 0.1236(8) 0.3173(2) 0.0606(19) Uani 1 d . . .
H44A H 1.3941 0.1855 0.3116 0.073 Uiso 1 calc . . R
H44B H 1.3416 0.0669 0.3366 0.073 Uiso 1 calc . . R
C48 C 0.7479(11) 0.1511(7) 0.0254(3) 0.0592(18) Uani 1 d . . .
H48 H 0.8472 0.1780 0.0123 0.071 Uiso 1 calc . . R
C50 C 0.4596(11) 0.1587(9) 0.0346(3) 0.071(2) Uani 1 d . . .
H50 H 0.3613 0.1922 0.0275 0.086 Uiso 1 calc . . R
C51 C 1.1226(12) 0.0428(7) 0.1973(3) 0.070(2) Uani 1 d . . .
H51 H 1.0983 0.0863 0.1728 0.084 Uiso 1 calc . . R
C52 C 0.6231(10) -0.0745(7) 0.1030(3) 0.0612(19) Uani 1 d . . .
H52 H 0.5784 -0.1557 0.0850 0.073 Uiso 1 calc . . R
C53 C 0.7280(12) 0.0548(9) 0.2963(3) 0.073(2) Uani 1 d . . .
H53A H 0.6310 0.0020 0.3066 0.088 Uiso 1 calc . . R
H53B H 0.8202 0.0075 0.2942 0.088 Uiso 1 calc . . R
C55 C 1.1401(14) -0.1417(8) 0.2283(3) 0.079(3) Uani 1 d . . .
H55 H 1.1285 -0.2290 0.2257 0.095 Uiso 1 calc . . R
C57 C 0.4561(10) 0.0714(9) 0.0642(3) 0.069(2) Uani 1 d . . .
H57 H 0.3569 0.0445 0.0774 0.082 Uiso 1 calc . . R
C58 C 1.1787(11) 0.1078(7) 0.2380(3) 0.064(2) Uani 1 d . . .
H58 H 1.1893 0.1950 0.2410 0.077 Uiso 1 calc . . R
C60 C 1.1957(14) -0.0763(8) 0.2691(3) 0.076(3) Uani 1 d . . .
H60 H 1.2178 -0.1195 0.2938 0.092 Uiso 1 calc . . R
N61 N 0.5368(12) -0.0717(8) 0.1400(3) 0.095(3) Uani 1 d . . .
H61 H 0.4556 -0.1327 0.1438 0.114 Uiso 1 calc . . R
C63 C 0.8462(13) -0.0730(9) 0.4469(3) 0.075(2) Uani 1 d . . .
H63 H 0.9143 -0.1266 0.4588 0.090 Uiso 1 calc . . R
C64 C 0.5947(12) 0.0101(9) 0.4432(3) 0.074(2) Uani 1 d . . .
H64 H 0.4887 0.0130 0.4534 0.089 Uiso 1 calc . . R
C67 C 0.6735(14) 0.0979(10) 0.2501(3) 0.084(3) Uani 1 d . . .
H67A H 0.5774 0.1412 0.2525 0.101 Uiso 1 calc . . R
H67B H 0.7688 0.1568 0.2417 0.101 Uiso 1 calc . . R
C68 C 0.5878(13) 0.0377(11) 0.1721(3) 0.082(3) Uani 1 d . . .
H68A H 0.4959 0.0858 0.1724 0.099 Uiso 1 calc . . R
H68B H 0.6895 0.0910 0.1642 0.099 Uiso 1 calc . . R
C69 C 0.6020(13) 0.1978(8) 0.0152(3) 0.075(2) Uani 1 d . . .
H69 H 0.6008 0.2571 -0.0053 0.090 Uiso 1 calc . . R
C70 C 0.6922(13) -0.0666(10) 0.4601(3) 0.081(3) Uani 1 d . . .
H70 H 0.6519 -0.1171 0.4816 0.097 Uiso 1 calc . . R
C71 C 0.6257(13) -0.0036(10) 0.2170(3) 0.084(3) Uani 1 d . . .
H71A H 0.5242 -0.0588 0.2241 0.101 Uiso 1 calc . . R
H71B H 0.7181 -0.0511 0.2164 0.101 Uiso 1 calc . . R
S2 S 0.3817(2) 0.52923(17) 0.42641(6) 0.0532(4) Uani 1 d . . .
S3 S 0.2997(3) 0.5262(2) 0.09952(7) 0.0612(5) Uani 1 d . . .
N3 N 0.0075(8) 0.6193(6) 0.3581(2) 0.0584(16) Uani 1 d . . .
H3 H -0.0436 0.6822 0.3549 0.070 Uiso 1 calc . . R
C4 C 0.1897(9) 0.4583(6) 0.4410(2) 0.0473(15) Uani 1 d . . .
N5 N 0.2410(8) 0.4415(5) 0.13769(19) 0.0517(14) Uani 1 d . . .
O7 O 0.4723(7) 0.4393(5) 0.4083(2) 0.0700(15) Uani 1 d . . .
C8 C 0.0590(10) 0.3803(7) 0.1287(2) 0.0568(18) Uani 1 d . . .
H8 H 0.0524 0.2963 0.1131 0.068 Uiso 1 calc . . R
N9 N 0.2955(7) 0.5973(5) 0.38678(19) 0.0491(13) Uani 1 d . . .
N10 N -0.0221(9) 0.3665(6) 0.1677(2) 0.0657(18) Uani 1 d . . .
H10 H -0.0806 0.2952 0.1726 0.079 Uiso 1 calc . . R
C12 C 0.0959(9) 0.5390(7) 0.0799(2) 0.0503(16) Uani 1 d . . .
C14 C -0.0195(9) 0.4563(6) 0.0976(2) 0.0494(15) Uani 1 d . . .
C15 C 0.0618(8) 0.5139(6) 0.4230(2) 0.0457(14) Uani 1 d . . .
O17 O 0.4731(8) 0.6192(6) 0.4610(2) 0.0836(19) Uani 1 d . . .
C19 C 0.1188(9) 0.6163(6) 0.3958(2) 0.0519(16) Uani 1 d . . .
H19 H 0.1313 0.6965 0.4147 0.062 Uiso 1 calc . . R
C25 C -0.1355(11) 0.3785(7) 0.4576(2) 0.0612(19) Uani 1 d . . .
H25 H -0.2475 0.3503 0.4638 0.073 Uiso 1 calc . . R
C27 C 0.5273(9) 0.6170(7) 0.3080(3) 0.0561(17) Uani 1 d . . .
C29 C -0.0027(11) 0.4767(7) 0.1988(2) 0.0601(19) Uani 1 d . . .
H29A H -0.0857 0.5274 0.1891 0.072 Uiso 1 calc . . R
H29B H 0.1120 0.5265 0.1995 0.072 Uiso 1 calc . . R
C30 C -0.0065(11) 0.5518(7) 0.2787(2) 0.0586(18) Uani 1 d . . .
H30A H -0.0930 0.6018 0.2711 0.070 Uiso 1 calc . . R
H30B H 0.1059 0.6038 0.2781 0.070 Uiso 1 calc . . R
C32 C -0.2345(12) 0.5204(10) 0.0512(3) 0.075(2) Uani 1 d . . .
H32 H -0.3507 0.5132 0.0406 0.091 Uiso 1 calc . . R
C33 C -0.0034(11) 0.3252(7) 0.4750(2) 0.0582(18) Uani 1 d . . .
H33 H -0.0276 0.2600 0.4929 0.070 Uiso 1 calc . . R
C34 C -0.0296(10) 0.4423(7) 0.2444(2) 0.0583(18) Uani 1 d . . .
H34A H -0.1454 0.3939 0.2434 0.070 Uiso 1 calc . . R
H34B H 0.0508 0.3887 0.2533 0.070 Uiso 1 calc . . R
C35 C 0.1598(11) 0.3634(7) 0.4672(2) 0.0598(19) Uani 1 d . . .
H35 H 0.2489 0.3264 0.4793 0.072 Uiso 1 calc . . R
C37 C -0.1021(9) 0.4734(7) 0.4312(2) 0.0544(17) Uani 1 d . . .
H37 H -0.1913 0.5101 0.4190 0.065 Uiso 1 calc . . R
C39 C 0.3990(10) 0.7079(6) 0.3734(3) 0.0576(18) Uani 1 d . . .
H39A H 0.4335 0.7702 0.3994 0.069 Uiso 1 calc . . R
H39B H 0.3287 0.7434 0.3515 0.069 Uiso 1 calc . . R
C41 C -0.0203(11) 0.5160(7) 0.3248(2) 0.0591(19) Uani 1 d . . .
H41A H -0.1343 0.4664 0.3255 0.071 Uiso 1 calc . . R
H41B H 0.0632 0.4631 0.3318 0.071 Uiso 1 calc . . R
O42 O 0.3979(9) 0.6432(6) 0.1185(3) 0.099(2) Uani 1 d . . .
C43 C 0.5107(10) 0.4954(8) 0.2223(3) 0.0601(19) Uani 1 d . . .
C45 C 0.5567(10) 0.6839(7) 0.3539(3) 0.0607(19) Uani 1 d . . .
H45A H 0.6331 0.7641 0.3536 0.073 Uiso 1 calc . . R
H45B H 0.6159 0.6350 0.3736 0.073 Uiso 1 calc . . R
O46 O 0.3732(8) 0.4583(8) 0.0667(2) 0.091(2) Uani 1 d . . .
C47 C 0.0498(12) 0.6132(8) 0.0480(3) 0.067(2) Uani 1 d . . .
H47 H 0.1318 0.6697 0.0364 0.080 Uiso 1 calc . . R
C49 C 0.5071(11) 0.4915(8) 0.3012(3) 0.066(2) Uani 1 d . . .
H49 H 0.4973 0.4444 0.3255 0.079 Uiso 1 calc . . R
C54 C -0.1903(10) 0.4488(8) 0.0832(3) 0.066(2) Uani 1 d . . .
H54 H -0.2746 0.3953 0.0953 0.080 Uiso 1 calc . . R
C56 C 0.5213(12) 0.4297(9) 0.1779(3) 0.074(2) Uani 1 d . . .
H56A H 0.5987 0.3707 0.1820 0.089 Uiso 1 calc . . R
H56B H 0.5729 0.4915 0.1594 0.089 Uiso 1 calc . . R
C59 C -0.1197(13) 0.6003(9) 0.0343(3) 0.072(2) Uani 1 d . . .
H59 H -0.1565 0.6487 0.0126 0.087 Uiso 1 calc . . R
C62 C 0.3561(11) 0.3602(8) 0.1529(3) 0.067(2) Uani 1 d . . .
H62A H 0.3804 0.3093 0.1271 0.080 Uiso 1 calc . . R
H62B H 0.2983 0.3036 0.1721 0.080 Uiso 1 calc . . R
C65 C 0.5315(14) 0.6805(8) 0.2716(3) 0.081(3) Uani 1 d . . .
H65 H 0.5389 0.7674 0.2754 0.098 Uiso 1 calc . . R
C66 C 0.5006(11) 0.4316(8) 0.2589(3) 0.067(2) Uani 1 d . . .
H66 H 0.4889 0.3443 0.2553 0.081 Uiso 1 calc . . R
C72 C 0.5252(13) 0.6210(8) 0.2289(3) 0.078(3) Uani 1 d . . .
H72 H 0.5311 0.6680 0.2045 0.094 Uiso 1 calc . . R
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
O1 S1 N11 110.9(3) . . ?
O1 S1 C18 110.8(3) . . ?
O2 S1 O1 116.3(4) . . ?
O2 S1 N11 111.9(3) . . ?
O2 S1 C18 110.6(3) . . ?
N11 S1 C18 94.2(3) . . ?
N6 S4 C38 94.8(3) . . ?
O28 S4 N6 110.9(3) . . ?
O28 S4 O36 116.1(4) . . ?
O28 S4 C38 111.2(4) . . ?
O36 S4 N6 110.8(3) . . ?
O36 S4 C38 111.2(4) . . ?
C16 N6 S4 112.4(4) . . ?
C20 N6 S4 116.8(5) . . ?
C20 N6 C16 116.3(5) . . ?
C23 N11 S1 116.1(5) . . ?
C23 N11 C52 114.6(6) . . ?
C52 N11 S1 109.7(5) . . ?
C38 C13 C16 114.0(7) . . ?
C40 C13 C16 126.6(7) . . ?
C40 C13 C38 119.3(7) . . ?
N6 C16 C13 105.3(5) . . ?
N22 C16 N6 112.3(6) . . ?
N22 C16 C13 114.4(6) . . ?
C24 C18 S1 110.0(6) . . ?
C48 C18 S1 127.5(6) . . ?
C48 C18 C24 122.5(7) . . ?
N6 C20 C44 113.5(6) . . ?
C51 C21 C31 122.8(7) . . ?
C55 C21 C31 121.6(7) . . ?
C55 C21 C51 115.5(7) . . ?
C16 N22 C53 118.1(6) . . ?
N11 C23 C31 115.5(6) . . ?
C18 C24 C52 113.8(7) . . ?
C18 C24 C57 119.5(8) . . ?
C57 C24 C52 126.6(7) . . ?
C58 C26 C44 121.6(7) . . ?
C58 C26 C60 116.8(7) . . ?
C60 C26 C44 121.6(7) . . ?
C21 C31 C23 115.7(7) . . ?
C13 C38 S4 110.4(6) . . ?
C13 C38 C63 123.0(8) . . ?
C63 C38 S4 126.5(7) . . ?
C13 C40 C64 118.0(8) . . ?
C26 C44 C20 116.5(7) . . ?
C18 C48 C69 118.2(8) . . ?
C69 C50 C57 121.4(8) . . ?
C58 C51 C21 121.3(7) . . ?
C24 C52 N11 104.9(6) . . ?
N61 C52 N11 114.2(7) . . ?
N61 C52 C24 114.9(7) . . ?
N22 C53 C67 106.0(8) . . ?
C21 C55 C60 123.0(8) . . ?
C50 C57 C24 118.0(8) . . ?
C26 C58 C51 122.4(7) . . ?
C55 C60 C26 121.0(8) . . ?
C52 N61 C68 116.7(8) . . ?
C70 C63 C38 116.8(9) . . ?
C70 C64 C40 121.2(9) . . ?
C71 C67 C53 111.5(9) . . ?
N61 C68 C71 108.5(9) . . ?
C50 C69 C48 120.3(9) . . ?
C64 C70 C63 121.7(9) . . ?
C67 C71 C68 111.8(10) . . ?
O7 S2 C4 111.2(3) . . ?
O7 S2 N9 110.3(3) . . ?
N9 S2 C4 94.4(3) . . ?
O17 S2 C4 111.3(4) . . ?
O17 S2 O7 116.9(4) . . ?
O17 S2 N9 110.5(3) . . ?
N5 S3 C12 94.3(3) . . ?
O42 S3 N5 110.6(4) . . ?
O42 S3 C12 111.5(4) . . ?
O42 S3 O46 116.4(5) . . ?
O46 S3 N5 111.3(4) . . ?
O46 S3 C12 110.6(4) . . ?
C19 N3 C41 117.7(6) . . ?
C15 C4 S2 109.3(5) . . ?
C35 C4 S2 128.0(6) . . ?
C35 C4 C15 122.6(7) . . ?
C8 N5 S3 112.4(5) . . ?
C62 N5 S3 116.5(5) . . ?
C62 N5 C8 114.3(6) . . ?
N5 C8 C14 104.8(6) . . ?
N10 C8 N5 113.6(6) . . ?
N10 C8 C14 113.9(7) . . ?
C19 N9 S2 110.4(4) . . ?
C39 N9 S2 117.3(5) . . ?
C39 N9 C19 113.0(5) . . ?
C8 N10 C29 116.6(6) . . ?
C14 C12 S3 110.1(5) . . ?
C14 C12 C47 123.2(7) . . ?
C47 C12 S3 126.5(6) . . ?
C12 C14 C8 114.0(6) . . ?
C12 C14 C54 117.8(7) . . ?
C54 C14 C8 128.2(7) . . ?
C4 C15 C19 114.9(6) . . ?
C37 C15 C4 119.2(7) . . ?
C37 C15 C19 125.9(6) . . ?
N3 C19 N9 114.5(6) . . ?
N3 C19 C15 114.3(6) . . ?
C15 C19 N9 103.4(5) . . ?
C37 C25 C33 119.5(7) . . ?
C49 C27 C45 121.2(7) . . ?
C49 C27 C65 117.4(8) . . ?
C65 C27 C45 121.3(7) . . ?
N10 C29 C34 110.7(6) . . ?
C34 C30 C41 113.2(6) . . ?
C59 C32 C54 122.5(9) . . ?
C35 C33 C25 122.2(7) . . ?
C30 C34 C29 113.7(6) . . ?
C33 C35 C4 117.1(7) . . ?
C15 C37 C25 119.4(7) . . ?
N9 C39 C45 114.0(6) . . ?
N3 C41 C30 113.9(6) . . ?
C66 C43 C56 120.7(8) . . ?
C72 C43 C56 121.7(8) . . ?
C72 C43 C66 117.4(8) . . ?
C27 C45 C39 115.8(6) . . ?
C59 C47 C12 116.7(8) . . ?
C27 C49 C66 120.8(8) . . ?
C32 C54 C14 118.7(8) . . ?
C43 C56 C62 116.2(7) . . ?
C32 C59 C47 121.1(9) . . ?
N5 C62 C56 113.4(7) . . ?
C27 C65 C72 122.1(8) . . ?
C43 C66 C49 122.0(8) . . ?
C43 C72 C65 120.2(8) . . ?
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 O1 1.436(5) . ?
S1 O2 1.436(5) . ?
S1 N11 1.653(6) . ?
S1 C18 1.737(7) . ?
S4 N6 1.635(6) . ?
S4 O28 1.430(6) . ?
S4 O36 1.459(6) . ?
S4 C38 1.744(8) . ?
N6 C16 1.507(9) . ?
N6 C20 1.469(9) . ?
N11 C23 1.475(9) . ?
N11 C52 1.510(10) . ?
C13 C16 1.508(10) . ?
C13 C38 1.377(10) . ?
C13 C40 1.371(11) . ?
C16 N22 1.418(9) . ?
C18 C24 1.377(10) . ?
C18 C48 1.358(10) . ?
C20 C44 1.508(10) . ?
C21 C31 1.494(10) . ?
C21 C51 1.403(10) . ?
C21 C55 1.378(11) . ?
N22 C53 1.444(10) . ?
C23 C31 1.513(12) . ?
C24 C52 1.489(11) . ?
C24 C57 1.398(11) . ?
C26 C44 1.492(10) . ?
C26 C58 1.375(10) . ?
C26 C60 1.382(11) . ?
C38 C63 1.392(11) . ?
C40 C64 1.409(12) . ?
C48 C69 1.390(11) . ?
C50 C57 1.384(13) . ?
C50 C69 1.372(13) . ?
C51 C58 1.378(11) . ?
C52 N61 1.397(10) . ?
C53 C67 1.581(12) . ?
C55 C60 1.381(11) . ?
N61 C68 1.463(13) . ?
C63 C70 1.362(13) . ?
C64 C70 1.359(13) . ?
C67 C71 1.419(13) . ?
C68 C71 1.508(12) . ?
S2 C4 1.736(8) . ?
S2 O7 1.445(6) . ?
S2 N9 1.647(6) . ?
S2 O17 1.435(6) . ?
S3 N5 1.623(6) . ?
S3 C12 1.731(7) . ?
S3 O42 1.434(6) . ?
S3 O46 1.446(6) . ?
N3 C19 1.399(9) . ?
N3 C41 1.437(9) . ?
C4 C15 1.389(9) . ?
C4 C35 1.382(10) . ?
N5 C8 1.495(9) . ?
N5 C62 1.478(10) . ?
C8 N10 1.431(9) . ?
C8 C14 1.496(11) . ?
N9 C19 1.533(9) . ?
N9 C39 1.473(9) . ?
N10 C29 1.457(9) . ?
C12 C14 1.377(9) . ?
C12 C47 1.397(10) . ?
C14 C54 1.394(11) . ?
C15 C19 1.502(10) . ?
C15 C37 1.381(10) . ?
C25 C33 1.393(11) . ?
C25 C37 1.390(11) . ?
C27 C45 1.511(11) . ?
C27 C49 1.365(11) . ?
C27 C65 1.373(11) . ?
C29 C34 1.511(10) . ?
C30 C34 1.507(10) . ?
C30 C41 1.515(9) . ?
C32 C54 1.375(13) . ?
C32 C59 1.344(13) . ?
C33 C35 1.367(11) . ?
C39 C45 1.522(11) . ?
C43 C56 1.509(11) . ?
C43 C66 1.383(11) . ?
C43 C72 1.370(12) . ?
C47 C59 1.372(12) . ?
C49 C66 1.397(11) . ?
C56 C62 1.513(12) . ?
C65 C72 1.409(12) . ?
