#------------------------------------------------------------------------------
#$Date: 2021-09-18 01:10:36 +0300 (Sat, 18 Sep 2021) $
#$Revision: 269186 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/46/1564671.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_1564671
loop_
_publ_author_name
'Tian, Jingye'
'Shi, Donglei'
'Zhang, Yanhui'
'Li, Xiaokang'
'Xinming, Li'
'Teng, Hao'
'James, Tony D.'
'Li, Jian'
'Guo, Yuan'
_publ_section_title
;
   Stress response decay with aging visualized using a dual-channel
 logic-based fluorescent probe 
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC04162B
_journal_year                    2021
_chemical_formula_moiety         'C39 H28 N6 O7 S, C4 H10 O'
_chemical_formula_sum            'C43 H38 N6 O8 S'
_chemical_formula_weight         798.85
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2018-11-12
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-07-24 deposited with the CCDC.	2021-09-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.697(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.669(5)
_cell_length_b                   9.336(3)
_cell_length_c                   23.887(7)
_cell_measurement_reflns_used    1477
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.066
_cell_measurement_theta_min      2.350
_cell_volume                     3844(2)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0811
_diffrn_reflns_av_unetI/netI     0.1119
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20245
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.147
_diffrn_reflns_theta_min         2.315
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.149
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6407
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.0738 before and 0.0522 after correction. The Ratio of minimum to maximum transmission is 0.8597. The λ/2 correction factor is 0.0015.'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.376
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         7633
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.1824
_refine_ls_R_factor_gt           0.0740
_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)+(0.0998P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1766
_refine_ls_wR_factor_ref         0.2298
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3185
_reflns_number_total             7633
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc04162b2.cif
_cod_data_source_block           JY3
_cod_original_cell_volume        3844.3(19)
_cod_database_code               1564671
_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   0.979
_shelx_estimated_absorpt_t_min   0.974
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Rotating group:
 N5(H5A,H5B)
2.b Secondary CH2 refined with riding coordinates:
 C36(H36A,H36B), C38(H38A,H38B), C48(H48A,H48B), C47(H47A,H47B), C46(H46A,
 H46B), C49(H49A,H49B), C52(H52A,H52B), C54(H54A,H54B)
2.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C9(H9), C18(H18), C26(H26), C32(H32), C34(H34), C39(H39), C40(H40),
 C41(H41), C42(H42), C44(H44), C45(H45), C56(H56), C57(H57)
2.d Idealised Me refined as rotating group:
 C55(H55A,H55B,H55C), C53(H53A,H53B,H53C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.42369(7) 0.77700(15) 0.01387(6) 0.0761(5) Uani 1 1 d . . . . .
O7 O 0.74857(16) 1.0735(3) 0.16744(13) 0.0618(9) Uani 1 1 d . . . . .
C2 C 0.8412(2) 1.0499(4) 0.10662(18) 0.0448(10) Uani 1 1 d . . . . .
O5 O 0.50426(16) 0.8436(3) 0.12766(14) 0.0621(9) Uani 1 1 d . . . . .
N6 N 0.53878(18) 0.6770(4) -0.02540(15) 0.0482(9) Uani 1 1 d . . . . .
C5 C 0.8186(2) 1.1078(4) 0.15349(19) 0.0486(11) Uani 1 1 d . . . . .
N4 N 0.78632(17) 0.9787(4) 0.00589(15) 0.0518(9) Uani 1 1 d . . . . .
C7 C 0.9144(2) 1.0913(4) 0.09870(19) 0.0505(11) Uani 1 1 d . . . . .
H7 H 0.931264 1.054607 0.067344 0.061 Uiso 1 1 calc R . . . .
C8 C 0.7125(2) 0.9324(4) 0.08068(19) 0.0445(10) Uani 1 1 d . . . . .
C9 C 0.6535(2) 0.8568(4) 0.04484(18) 0.0468(11) Uani 1 1 d . . . . .
H9 H 0.662727 0.820066 0.010782 0.056 Uiso 1 1 calc R . . . .
C10 C 0.5814(2) 0.8333(4) 0.05723(18) 0.0449(10) Uani 1 1 d . . . . .
C11 C 0.7913(2) 0.9434(4) 0.06673(18) 0.0435(10) Uani 1 1 d . . . . .
C12 C 0.8638(3) 1.2041(4) 0.1908(2) 0.0532(11) Uani 1 1 d . . . . .
C13 C 0.4199(2) 0.8922(5) 0.18967(18) 0.0486(11) Uani 1 1 d . . . . .
C14 C 0.6963(2) 0.9914(4) 0.12993(19) 0.0475(10) Uani 1 1 d . . . . .
C15 C 0.5702(2) 0.8875(4) 0.1097(2) 0.0518(11) Uani 1 1 d . . . . .
C16 C 0.9372(2) 1.2403(4) 0.1819(2) 0.0543(12) Uani 1 1 d . . . . .
N2 N 0.4339(3) 0.7512(5) 0.21738(19) 0.0715(12) Uani 1 1 d . . . . .
C18 C 0.6265(2) 0.9672(5) 0.1456(2) 0.0561(12) Uani 1 1 d . . . . .
H18 H 0.617633 1.004116 0.179717 0.067 Uiso 1 1 calc R . . . .
C19 C 0.9623(2) 1.1830(4) 0.1347(2) 0.0513(11) Uani 1 1 d . . . . .
C20 C 0.5218(2) 0.7549(4) 0.01545(19) 0.0470(11) Uani 1 1 d . . . . .
N7 N 0.9841(2) 1.3354(4) 0.21875(19) 0.0713(12) Uani 1 1 d . . . . .
C22 C 0.4712(2) 0.6255(4) -0.0605(2) 0.0505(11) Uani 1 1 d . . . . .
C23 C 0.4594(2) 0.9380(5) 0.14844(19) 0.0489(11) Uani 1 1 d . . . . .
C24 C 0.8283(2) 0.7963(4) 0.0684(2) 0.0493(11) Uani 1 1 d . . . . .
N5 N 0.7507(2) 1.1055(4) -0.01647(18) 0.0725(12) Uani 1 1 d . . . . .
H5A H 0.718632 1.087903 -0.048415 0.087 Uiso 1 1 d GR . . . .
H5B H 0.725743 1.139422 0.007725 0.087 Uiso 1 1 d GR . . . .
C26 C 0.3671(2) 0.9783(5) 0.2075(2) 0.0576(12) Uani 1 1 d . . . . .
H26 H 0.340195 0.945556 0.234337 0.069 Uiso 1 1 calc R . . . .
C27 C 0.8347(2) 0.7558(5) 0.0143(2) 0.0583(12) Uani 1 1 d . . . . .
O28 O 0.1753(2) 0.6748(4) 0.07599(19) 0.1015(13) Uani 1 1 d . . . . .
N3 N 0.3005(3) 1.2076(6) 0.2070(2) 0.0853(14) Uani 1 1 d . . . . .
C30 C 0.8060(2) 0.8701(6) -0.0261(2) 0.0611(13) Uani 1 1 d . . . . .
C31 C 0.3547(2) 1.1130(5) 0.1852(2) 0.0601(13) Uani 1 1 d . . . . .
C32 C 0.4450(3) 1.0744(5) 0.1265(2) 0.0635(13) Uani 1 1 d . . . . .
H32 H 0.470464 1.106735 0.098765 0.076 Uiso 1 1 calc R . . . .
C33 C 0.4030(3) 0.6680(5) -0.0466(2) 0.0622(13) Uani 1 1 d . . . . .
C34 C 0.8508(2) 0.7071(5) 0.1156(2) 0.0664(14) Uani 1 1 d . . . . .
H34 H 0.846205 0.734814 0.152075 0.080 Uiso 1 1 calc R . . . .
O3 O 0.2607(2) 1.1537(5) 0.2368(2) 0.1202(16) Uani 1 1 d . . . . .
C36 C 1.0407(2) 1.2190(5) 0.1241(2) 0.0727(15) Uani 1 1 d . . . . .
H36A H 1.074014 1.135615 0.132788 0.087 Uiso 1 1 calc R . . . .
H36B H 1.035403 1.241115 0.083782 0.087 Uiso 1 1 calc R . . . .
O6 O 0.7979(2) 0.8753(5) -0.07830(16) 0.0928(12) Uani 1 1 d . . . . .
C38 C 0.8329(3) 1.2660(5) 0.2396(2) 0.0756(15) Uani 1 1 d . . . . .
H38A H 0.835614 1.193938 0.269230 0.091 Uiso 1 1 calc R . . . .
H38B H 0.778794 1.291757 0.225775 0.091 Uiso 1 1 calc R . . . .
C39 C 0.4687(3) 0.5335(5) -0.1063(2) 0.0658(13) Uani 1 1 d . . . . .
H39 H 0.514166 0.503687 -0.116285 0.079 Uiso 1 1 calc R . . . .
C40 C 0.3934(3) 1.1633(5) 0.1450(2) 0.0675(14) Uani 1 1 d . . . . .
H40 H 0.384780 1.255824 0.130620 0.081 Uiso 1 1 calc R . . . .
C41 C 0.3301(3) 0.5310(6) -0.1224(3) 0.0835(17) Uani 1 1 d . . . . .
H41 H 0.282889 0.497371 -0.143663 0.100 Uiso 1 1 calc R . . . .
C42 C 0.8644(3) 0.6208(6) 0.0046(3) 0.0842(17) Uani 1 1 d . . . . .
H42 H 0.869481 0.593133 -0.031748 0.101 Uiso 1 1 calc R . . . .
O2 O 0.4943(3) 0.6952(5) 0.2198(2) 0.141(2) Uani 1 1 d . . . . .
C48 C 1.0649(3) 1.3461(6) 0.2161(3) 0.0918(19) Uani 1 1 d . . . . .
H48A H 1.085632 1.435524 0.233833 0.110 Uiso 1 1 calc R . . . .
H48B H 1.093355 1.268592 0.238350 0.110 Uiso 1 1 calc R . . . .
O4 O 0.2978(3) 1.3302(5) 0.1925(2) 0.1255(18) Uani 1 1 d . . . . .
C47 C 0.9633(3) 1.3681(7) 0.2723(3) 0.0928(18) Uani 1 1 d . . . . .
H47A H 0.992489 1.451250 0.289316 0.111 Uiso 1 1 calc R . . . .
H47B H 0.977633 1.288200 0.298401 0.111 Uiso 1 1 calc R . . . .
C46 C 0.8784(3) 1.3976(6) 0.2651(3) 0.0971(19) Uani 1 1 d . . . . .
H46A H 0.863655 1.479218 0.239956 0.116 Uiso 1 1 calc R . . . .
H46B H 0.866885 1.419877 0.302044 0.116 Uiso 1 1 calc R . . . .
O1 O 0.3860(3) 0.7020(5) 0.2390(2) 0.140(2) Uani 1 1 d . . . . .
C44 C 0.3304(3) 0.6225(6) -0.0778(3) 0.0851(17) Uani 1 1 d . . . . .
H44 H 0.284549 0.653205 -0.068594 0.102 Uiso 1 1 calc R . . . .
C45 C 0.3977(3) 0.4871(5) -0.1368(2) 0.0730(15) Uani 1 1 d . . . . .
H45 H 0.395384 0.425092 -0.167661 0.088 Uiso 1 1 calc R . . . .
C49 C 1.0780(3) 1.3406(7) 0.1585(3) 0.105(2) Uani 1 1 d . . . . .
H49A H 1.133473 1.335897 0.160758 0.127 Uiso 1 1 calc R . . . .
H49B H 1.059069 1.428702 0.138841 0.127 Uiso 1 1 calc R . . . .
C55 C 0.0551(4) 0.7994(9) 0.0538(3) 0.140(3) Uani 1 1 d . . . . .
H55A H 0.040414 0.742109 0.019736 0.209 Uiso 1 1 calc GR . . . .
H55B H 0.075398 0.889378 0.044307 0.209 Uiso 1 1 calc GR . . . .
H55C H 0.010425 0.816127 0.069648 0.209 Uiso 1 1 calc GR . . . .
C53 C 0.2982(4) 0.5692(9) 0.0916(4) 0.156(3) Uani 1 1 d . . . . .
H53A H 0.278053 0.503695 0.060979 0.234 Uiso 1 1 calc GR . . . .
H53B H 0.336382 0.521491 0.120332 0.234 Uiso 1 1 calc GR . . . .
H53C H 0.321538 0.649459 0.076801 0.234 Uiso 1 1 calc GR . . . .
C52 C 0.2367(4) 0.6180(9) 0.1164(4) 0.140(3) Uani 1 1 d . . . . .
H52A H 0.217952 0.538684 0.135781 0.169 Uiso 1 1 calc R . . . .
H52B H 0.256474 0.690622 0.144904 0.169 Uiso 1 1 calc R . . . .
C54 C 0.1119(5) 0.7273(10) 0.0941(4) 0.161(4) Uani 1 1 d . . . . .
H54A H 0.130606 0.792096 0.125870 0.194 Uiso 1 1 calc R . . . .
H54B H 0.087103 0.647568 0.108998 0.194 Uiso 1 1 calc R . . . .
C56 C 0.8810(3) 0.5721(6) 0.1053(3) 0.0877(18) Uani 1 1 d . . . . .
H56 H 0.898018 0.509954 0.135849 0.105 Uiso 1 1 calc R . . . .
C57 C 0.8857(3) 0.5309(6) 0.0511(4) 0.096(2) Uani 1 1 d . . . . .
H57 H 0.903777 0.439608 0.045587 0.116 Uiso 1 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
C20 S1 C33 88.6(2) . . ?
C14 O7 C5 118.7(3) . . ?
C5 C2 C7 116.2(4) . . ?
C5 C2 C11 122.3(4) . . ?
C7 C2 C11 121.5(4) . . ?
C23 O5 C15 121.3(3) . . ?
C20 N6 C22 109.7(3) . . ?
O7 C5 C12 114.4(4) . . ?
C2 C5 O7 122.5(4) . . ?
C2 C5 C12 123.1(4) . . ?
N5 N4 C11 119.5(3) . . ?
C30 N4 C11 114.9(4) . . ?
C30 N4 N5 124.7(4) . . ?
C19 C7 C2 123.3(4) . . ?
C9 C8 C11 120.3(4) . . ?
C14 C8 C9 117.3(4) . . ?
C14 C8 C11 122.3(4) . . ?
C10 C9 C8 123.3(4) . . ?
C9 C10 C15 116.7(4) . . ?
C9 C10 C20 119.1(4) . . ?
C15 C10 C20 124.2(4) . . ?
N4 C11 C2 111.9(3) . . ?
N4 C11 C8 112.1(3) . . ?
N4 C11 C24 99.2(3) . . ?
C8 C11 C2 110.1(3) . . ?
C8 C11 C24 110.3(3) . . ?
C24 C11 C2 112.8(3) . . ?
C5 C12 C16 118.7(4) . . ?
C5 C12 C38 119.3(4) . . ?
C16 C12 C38 122.0(4) . . ?
C23 C13 N2 122.2(4) . . ?
C26 C13 N2 116.4(4) . . ?
C26 C13 C23 121.4(4) . . ?
O7 C14 C8 122.8(4) . . ?
O7 C14 C18 115.3(4) . . ?
C18 C14 C8 121.8(4) . . ?
O5 C15 C10 117.4(4) . . ?
C18 C15 O5 120.5(4) . . ?
C18 C15 C10 121.6(4) . . ?
C12 C16 C19 119.7(4) . . ?
N7 C16 C12 120.1(5) . . ?
N7 C16 C19 120.2(4) . . ?
O2 N2 C13 118.7(5) . . ?
O1 N2 C13 118.8(4) . . ?
O1 N2 O2 122.4(5) . . ?
C15 C18 C14 119.0(4) . . ?
C7 C19 C16 118.9(4) . . ?
C7 C19 C36 120.0(4) . . ?
C16 C19 C36 121.1(4) . . ?
N6 C20 S1 116.3(3) . . ?
N6 C20 C10 122.3(4) . . ?
C10 C20 S1 121.1(3) . . ?
C16 N7 C48 118.3(4) . . ?
C16 N7 C47 117.8(4) . . ?
C47 N7 C48 118.1(5) . . ?
C33 C22 N6 116.0(4) . . ?
C33 C22 C39 119.4(4) . . ?
C39 C22 N6 124.6(4) . . ?
O5 C23 C13 119.0(4) . . ?
O5 C23 C32 122.5(4) . . ?
C32 C23 C13 118.2(4) . . ?
C27 C24 C11 110.3(4) . . ?
C27 C24 C34 122.0(4) . . ?
C34 C24 C11 127.6(4) . . ?
C31 C26 C13 118.8(4) . . ?
C24 C27 C30 109.5(4) . . ?
C24 C27 C42 120.8(5) . . ?
C42 C27 C30 129.7(5) . . ?
C54 O28 C52 118.9(6) . . ?
O3 N3 C31 117.5(5) . . ?
O4 N3 C31 117.3(5) . . ?
O4 N3 O3 125.1(5) . . ?
N4 C30 C27 105.6(4) . . ?
O6 C30 N4 123.8(5) . . ?
O6 C30 C27 130.6(5) . . ?
C26 C31 N3 118.3(5) . . ?
C26 C31 C40 121.6(4) . . ?
C40 C31 N3 120.0(5) . . ?
C40 C32 C23 121.0(4) . . ?
C22 C33 S1 109.5(3) . . ?
C22 C33 C44 122.2(5) . . ?
C44 C33 S1 128.3(4) . . ?
C24 C34 C56 116.5(5) . . ?
C49 C36 C19 113.4(5) . . ?
C12 C38 C46 111.7(4) . . ?
C45 C39 C22 118.9(5) . . ?
C32 C40 C31 118.9(4) . . ?
C44 C41 C45 121.8(5) . . ?
C57 C42 C27 117.4(6) . . ?
C49 C48 N7 113.9(5) . . ?
N7 C47 C46 112.5(5) . . ?
C47 C46 C38 109.0(4) . . ?
C41 C44 C33 116.8(5) . . ?
C39 C45 C41 120.9(5) . . ?
C48 C49 C36 114.4(5) . . ?
O28 C52 C53 112.6(7) . . ?
O28 C54 C55 117.7(7) . . ?
C57 C56 C34 121.3(6) . . ?
C56 C57 C42 121.9(5) . . ?
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 C20 1.737(4) . ?
S1 C33 1.739(5) . ?
O7 C5 1.388(5) . ?
O7 C14 1.371(5) . ?
C2 C5 1.379(6) . ?
C2 C7 1.402(5) . ?
C2 C11 1.519(5) . ?
O5 C15 1.389(5) . ?
O5 C23 1.351(5) . ?
N6 C20 1.304(5) . ?
N6 C22 1.385(5) . ?
C5 C12 1.388(6) . ?
N4 C11 1.474(5) . ?
N4 N5 1.391(5) . ?
N4 C30 1.361(6) . ?
C7 C19 1.367(6) . ?
C8 C9 1.388(5) . ?
C8 C11 1.505(5) . ?
C8 C14 1.384(6) . ?
C9 C10 1.386(5) . ?
C10 C15 1.407(6) . ?
C10 C20 1.477(6) . ?
C11 C24 1.518(6) . ?
C12 C16 1.402(6) . ?
C12 C38 1.507(6) . ?
C13 N2 1.470(6) . ?
C13 C23 1.394(6) . ?
C13 C26 1.368(6) . ?
C14 C18 1.384(5) . ?
C15 C18 1.378(6) . ?
C16 C19 1.404(6) . ?
C16 N7 1.389(5) . ?
N2 O2 1.179(5) . ?
N2 O1 1.176(5) . ?
C19 C36 1.500(6) . ?
N7 C48 1.447(6) . ?
N7 C47 1.438(7) . ?
C22 C33 1.376(6) . ?
C22 C39 1.385(6) . ?
C23 C32 1.379(6) . ?
C24 C27 1.376(6) . ?
C24 C34 1.386(6) . ?
C26 C31 1.365(6) . ?
C27 C30 1.454(7) . ?
C27 C42 1.404(7) . ?
O28 C52 1.389(7) . ?
O28 C54 1.377(7) . ?
N3 C31 1.479(6) . ?
N3 O3 1.215(6) . ?
N3 O4 1.194(5) . ?
C30 O6 1.224(5) . ?
C31 C40 1.378(6) . ?
C32 C40 1.375(6) . ?
C33 C44 1.402(6) . ?
C34 C56 1.411(7) . ?
C36 C49 1.470(7) . ?
C38 C46 1.521(7) . ?
C39 C45 1.374(6) . ?
C41 C44 1.365(7) . ?
C41 C45 1.377(7) . ?
C42 C57 1.376(8) . ?
C48 C49 1.446(8) . ?
C47 C46 1.499(7) . ?
C55 C54 1.402(9) . ?
C53 C52 1.421(9) . ?
C56 C57 1.369(8) . ?
