#------------------------------------------------------------------------------
#$Date: 2024-10-06 08:04:50 +0300 (Sun, 06 Oct 2024) $
#$Revision: 295097 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/35/7133532.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_7133532
loop_
_publ_author_name
'Zhang, Yue'
'Yu, Jia'
'Li, Chunbin'
'Gong, Jianye'
'Wu, Yifan'
'Feng, Lina'
'Chen, Zihan'
'Sha, Renmanduhu'
'Jiang, Guoyu'
'Wang, Jianguo'
_publ_section_title
;
 Thiophene assisted cellular uptake enhancement for highly efficient
 NIR-II cancer phototheranostics.
;
_journal_issue                   73
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              9942
_journal_page_last               9945
_journal_paper_doi               10.1039/d4cc03308f
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C52 H37 N5 O2 S2, [+ solvents]'
_chemical_formula_sum            'C52 H37 N5 O2 S2'
_chemical_formula_weight         827.98
_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             2023-09-25
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2024-03-19 deposited with the CCDC.	2024-08-15 downloaded from the CCDC.
;
_cell_angle_alpha                103.1030(10)
_cell_angle_beta                 101.6110(10)
_cell_angle_gamma                109.4680(10)
_cell_formula_units_Z            2
_cell_length_a                   11.5451(4)
_cell_length_b                   13.6561(5)
_cell_length_c                   16.0395(6)
_cell_measurement_reflns_used    6746
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      28.19
_cell_measurement_theta_min      2.40
_cell_volume                     2214.12(14)
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2019)'
_computing_data_collection       'APEX5 V2022.08-RC130 (Bruker, 2023)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      193.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON 100'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE TXS PHOTON 100'
_diffrn_measurement_method       'ω and φ shutterless scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_unetI/netI     0.0704
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22873
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.257
_diffrn_reflns_theta_min         1.789
_diffrn_source                   TXS
_diffrn_source_current           40.0
_diffrn_source_power             1.8
_diffrn_source_type              'Rotaing Anode'
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.167
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6237
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1329 before and 0.0531 after correction.
The Ratio of minimum to maximum transmission is 0.8364.
The λ/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_description       block
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.322
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         10890
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0487
_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)+(0.0522P)²+0.3192P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1144
_refine_ls_wR_factor_ref         0.1285
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7824
_reflns_number_total             10890
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc03308f2.cif
_cod_data_source_block           230925lu_lgpz204685_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7133531--7133532.cif.
;
_cod_database_code               7133532
_shelx_shelxl_version_number     2019/3
_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   0.983
_shelx_estimated_absorpt_t_min   0.979
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C16(H16), C36(H36), C13(H13), C38(H38), C39(H39), C18(H18), C35(H35),
 C15(H15), C11(H11), C42(H42), C33(H33), C52(H52), C48(H48), C49(H49), C46(H46),
  C19(H19), C50(H50), C43(H43), C51(H51), C44(H44), C45(H45), C26(H26),
 C32(H32), C28(H28), C31(H31), C29(H29), C25(H25), C22(H22), C30(H30), C24(H24),
  C23(H23)
2.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_site                            XU
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
S2 S 0.22276(4) 0.04497(4) 0.60825(3) 0.02632(11) Uani 1 1 d . . . . .
S1 S 0.35537(4) 0.63934(4) 0.31590(3) 0.02638(11) Uani 1 1 d . . . . .
O1 O 0.36420(11) 0.44837(9) 0.57474(8) 0.0237(3) Uani 1 1 d . . . . .
O2 O 0.77232(12) 0.95340(10) 0.98003(8) 0.0316(3) Uani 1 1 d . . . . .
N5 N 0.11679(14) -0.17638(12) 0.55131(10) 0.0258(3) Uani 1 1 d . . . . .
N3 N 0.77251(16) 0.79774(14) 0.68444(11) 0.0377(4) Uani 1 1 d . . . . .
N4 N 0.28487(17) 0.64514(14) 0.14669(11) 0.0371(4) Uani 1 1 d . . . . .
C16 C 0.32198(16) 0.49935(15) 0.41934(12) 0.0247(4) Uani 1 1 d . . . . .
H16 H 0.285978 0.426643 0.421167 0.030 Uiso 1 1 calc R U . . .
C36 C 0.25719(15) 0.22573(14) 0.54856(12) 0.0243(4) Uani 1 1 d . . . . .
H36 H 0.250320 0.253398 0.499334 0.029 Uiso 1 1 calc R U . . .
N2 N 0.99768(16) 1.07467(15) 0.77905(12) 0.0418(5) Uani 1 1 d . . . . .
C13 C 0.48058(15) 0.63446(14) 0.66524(11) 0.0233(4) Uani 1 1 d . . . . .
H13 H 0.519675 0.709282 0.669305 0.028 Uiso 1 1 calc R U . . .
C41 C 0.15485(16) -0.17300(14) 0.64289(12) 0.0247(4) Uani 1 1 d . . . . .
C14 C 0.41636(15) 0.55701(14) 0.58268(12) 0.0230(4) Uani 1 1 d . . . . .
C6 C 0.75381(16) 0.82376(14) 0.75168(12) 0.0260(4) Uani 1 1 d . . . . .
C38 C 0.13673(16) 0.03424(14) 0.44440(11) 0.0243(4) Uani 1 1 d . . . . .
H38 H 0.118859 0.054039 0.391637 0.029 Uiso 1 1 calc R U . . .
N1 N 1.01115(18) 1.21042(15) 1.05349(13) 0.0507(5) Uani 1 1 d . . . . .
C34 C 0.36894(16) 0.41605(14) 0.64932(11) 0.0233(4) Uani 1 1 d . . . . .
C17 C 0.29407(16) 0.51318(14) 0.33335(12) 0.0250(4) Uani 1 1 d . . . . .
C7 C 0.64033(16) 0.78468(14) 0.86746(11) 0.0241(4) Uani 1 1 d . . . . .
C5 C 0.72884(16) 0.85249(14) 0.83515(11) 0.0238(4) Uani 1 1 d . . . . .
C37 C 0.20698(15) 0.11012(14) 0.52765(11) 0.0228(4) Uani 1 1 d . . . . .
C47 C 0.05963(16) -0.28225(14) 0.48380(12) 0.0249(4) Uani 1 1 d . . . . .
C39 C 0.09399(16) -0.07411(14) 0.44398(11) 0.0250(4) Uani 1 1 d . . . . .
H39 H 0.042618 -0.135098 0.391693 0.030 Uiso 1 1 calc R U . . .
C18 C 0.21378(17) 0.43321(15) 0.25379(12) 0.0298(4) Uani 1 1 d . . . . .
H18 H 0.171407 0.358700 0.249514 0.036 Uiso 1 1 calc R U . . .
C40 C 0.13452(15) -0.08314(14) 0.52794(11) 0.0227(4) Uani 1 1 d . . . . .
C35 C 0.31393(16) 0.30063(14) 0.63161(12) 0.0264(4) Uani 1 1 d . . . . .
H35 H 0.317257 0.274239 0.681612 0.032 Uiso 1 1 calc R U . . .
C15 C 0.39419(16) 0.57827(15) 0.49900(11) 0.0252(4) Uani 1 1 d . . . . .
H15 H 0.432091 0.651689 0.499177 0.030 Uiso 1 1 calc R U . . .
C12 C 0.48990(15) 0.60510(14) 0.74495(11) 0.0235(4) Uani 1 1 d . . . . .
C11 C 0.54794(16) 0.67875(14) 0.83353(12) 0.0261(4) Uani 1 1 d . . . . .
H11 H 0.518045 0.650295 0.877579 0.031 Uiso 1 1 calc R U . . .
C42 C 0.23962(17) -0.22080(15) 0.66830(13) 0.0297(4) Uani 1 1 d . . . . .
H42 H 0.273142 -0.253516 0.625561 0.036 Uiso 1 1 calc R U . . .
C33 C 0.42782(16) 0.49229(14) 0.73260(12) 0.0257(4) Uani 1 1 d . . . . .
H33 H 0.427019 0.468716 0.783926 0.031 Uiso 1 1 calc R U . . .
C4 C 0.80649(16) 0.95305(15) 0.90494(12) 0.0256(4) Uani 1 1 d . . . . .
C8 C 0.66317(16) 0.85055(15) 0.96409(12) 0.0265(4) Uani 1 1 d . . . . .
C2 C 0.90656(17) 1.04600(15) 0.90888(12) 0.0271(4) Uani 1 1 d . . . . .
C52 C -0.03962(16) -0.36495(15) 0.49399(13) 0.0282(4) Uani 1 1 d . . . . .
H52 H -0.070764 -0.350878 0.544022 0.034 Uiso 1 1 calc R U . . .
C3 C 0.95497(17) 1.05889(15) 0.83556(13) 0.0297(4) Uani 1 1 d . . . . .
C48 C 0.10348(17) -0.30267(15) 0.41003(13) 0.0305(4) Uani 1 1 d . . . . .
H48 H 0.172435 -0.246264 0.403291 0.037 Uiso 1 1 calc R U . . .
C9 C 0.70268(19) 0.79899(17) 1.03280(13) 0.0350(5) Uani 1 1 d . . . . .
H9A H 0.772750 0.777757 1.021783 0.053 Uiso 1 1 calc R U . . .
H9B H 0.628815 0.733928 1.028038 0.053 Uiso 1 1 calc R U . . .
H9C H 0.732091 0.851823 1.093137 0.053 Uiso 1 1 calc R U . . .
C49 C 0.04645(18) -0.40553(16) 0.34622(13) 0.0332(4) Uani 1 1 d . . . . .
H49 H 0.075081 -0.419173 0.294901 0.040 Uiso 1 1 calc R U . . .
C46 C 0.10650(18) -0.12495(17) 0.70531(13) 0.0331(4) Uani 1 1 d . . . . .
H46 H 0.048320 -0.092590 0.687931 0.040 Uiso 1 1 calc R U . . .
C19 C 0.19998(19) 0.47097(16) 0.18003(13) 0.0339(5) Uani 1 1 d . . . . .
H19 H 0.147192 0.425298 0.121044 0.041 Uiso 1 1 calc R U . . .
C50 C -0.05215(17) -0.48867(16) 0.35680(14) 0.0341(5) Uani 1 1 d . . . . .
H50 H -0.090958 -0.559293 0.312995 0.041 Uiso 1 1 calc R U . . .
C20 C 0.27104(18) 0.58139(16) 0.20193(12) 0.0291(4) Uani 1 1 d . . . . .
C43 C 0.27488(18) -0.22045(16) 0.75613(13) 0.0348(5) Uani 1 1 d . . . . .
H43 H 0.332327 -0.253367 0.773715 0.042 Uiso 1 1 calc R U . . .
C10 C 0.55035(19) 0.88077(17) 0.97387(13) 0.0361(5) Uani 1 1 d . . . . .
H10A H 0.572545 0.931021 1.034424 0.054 Uiso 1 1 calc R U . . .
H10B H 0.474817 0.814336 0.963970 0.054 Uiso 1 1 calc R U . . .
H10C H 0.530833 0.916473 0.929519 0.054 Uiso 1 1 calc R U . . .
C51 C -0.09352(17) -0.46855(15) 0.43088(13) 0.0319(4) Uani 1 1 d . . . . .
H51 H -0.159617 -0.526033 0.438989 0.038 Uiso 1 1 calc R U . . .
C1 C 0.96415(18) 1.13675(16) 0.98961(13) 0.0332(4) Uani 1 1 d . . . . .
C44 C 0.22653(19) -0.17222(17) 0.81829(13) 0.0366(5) Uani 1 1 d . . . . .
H44 H 0.250762 -0.172118 0.878540 0.044 Uiso 1 1 calc R U . . .
C21 C 0.2624(2) 0.59764(17) 0.05298(13) 0.0358(5) Uani 1 1 d . . . . .
C27 C 0.33333(19) 0.76224(16) 0.18397(13) 0.0330(4) Uani 1 1 d . . . . .
C45 C 0.1432(2) -0.12425(18) 0.79306(14) 0.0379(5) Uani 1 1 d . . . . .
H45 H 0.110900 -0.090577 0.836159 0.046 Uiso 1 1 calc R U . . .
C26 C 0.1943(2) 0.63086(19) -0.00787(14) 0.0428(5) Uani 1 1 d . . . . .
H26 H 0.163141 0.685135 0.012682 0.051 Uiso 1 1 calc R U . . .
C32 C 0.2664(2) 0.81046(18) 0.22921(14) 0.0394(5) Uani 1 1 d . . . . .
H32 H 0.186648 0.766606 0.234679 0.047 Uiso 1 1 calc R U . . .
C28 C 0.4490(2) 0.82636(19) 0.17506(15) 0.0437(5) Uani 1 1 d . . . . .
H28 H 0.495137 0.793080 0.144121 0.052 Uiso 1 1 calc R U . . .
C31 C 0.3166(2) 0.9234(2) 0.26656(16) 0.0475(6) Uani 1 1 d . . . . .
H31 H 0.271758 0.956915 0.298823 0.057 Uiso 1 1 calc R U . . .
C29 C 0.4966(2) 0.93902(19) 0.21152(16) 0.0496(6) Uani 1 1 d . . . . .
H29 H 0.575212 0.983248 0.204917 0.059 Uiso 1 1 calc R U . . .
C25 C 0.1715(2) 0.5847(2) -0.09924(14) 0.0491(6) Uani 1 1 d . . . . .
H25 H 0.125006 0.607706 -0.141141 0.059 Uiso 1 1 calc R U . . .
C22 C 0.3085(2) 0.5191(2) 0.02281(15) 0.0505(6) Uani 1 1 d . . . . .
H22 H 0.356135 0.496571 0.064472 0.061 Uiso 1 1 calc R U . . .
C30 C 0.4309(2) 0.98761(19) 0.25731(16) 0.0485(6) Uani 1 1 d . . . . .
H30 H 0.464165 1.065074 0.282429 0.058 Uiso 1 1 calc R U . . .
C24 C 0.2159(2) 0.5059(2) -0.12923(15) 0.0536(6) Uani 1 1 d . . . . .
H24 H 0.199124 0.473747 -0.191788 0.064 Uiso 1 1 calc R U . . .
C23 C 0.2846(3) 0.4736(2) -0.06846(16) 0.0612(7) Uani 1 1 d . . . . .
H23 H 0.316046 0.419612 -0.089303 0.073 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
C40 S2 C37 91.42(8) . . ?
C20 S1 C17 91.40(9) . . ?
C34 O1 C14 120.45(13) . . ?
C4 O2 C8 109.88(13) . . ?
C41 N5 C47 117.25(15) . . ?
C40 N5 C41 121.99(14) . . ?
C40 N5 C47 120.76(15) . . ?
C20 N4 C21 120.85(17) . . ?
C20 N4 C27 120.09(15) . . ?
C21 N4 C27 118.84(16) . . ?
C17 C16 H16 116.4 . . ?
C15 C16 H16 116.4 . . ?
C15 C16 C17 127.29(18) . . ?
C37 C36 H36 116.7 . . ?
C35 C36 H36 116.7 . . ?
C35 C36 C37 126.57(18) . . ?
C14 C13 H13 119.4 . . ?
C14 C13 C12 121.18(17) . . ?
C12 C13 H13 119.4 . . ?
C42 C41 N5 119.04(16) . . ?
C46 C41 N5 120.84(17) . . ?
C46 C41 C42 120.10(18) . . ?
O1 C14 C13 120.56(16) . . ?
O1 C14 C15 113.76(15) . . ?
C13 C14 C15 125.67(17) . . ?
N3 C6 C5 178.1(2) . . ?
C37 C38 H38 122.8 . . ?
C37 C38 C39 114.32(17) . . ?
C39 C38 H38 122.8 . . ?
O1 C34 C35 114.73(14) . . ?
O1 C34 C33 119.98(16) . . ?
C33 C34 C35 125.24(17) . . ?
C16 C17 S1 123.11(13) . . ?
C18 C17 S1 110.29(14) . . ?
C18 C17 C16 126.56(17) . . ?
C5 C7 C8 106.27(14) . . ?
C11 C7 C5 135.41(16) . . ?
C11 C7 C8 118.28(15) . . ?
C7 C5 C6 127.32(15) . . ?
C7 C5 C4 109.09(15) . . ?
C4 C5 C6 122.99(16) . . ?
C36 C37 S2 123.07(13) . . ?
C38 C37 S2 110.42(14) . . ?
C38 C37 C36 126.47(17) . . ?
C52 C47 N5 118.89(16) . . ?
C52 C47 C48 119.95(16) . . ?
C48 C47 N5 121.15(15) . . ?
C38 C39 H39 123.7 . . ?
C40 C39 C38 112.58(15) . . ?
C40 C39 H39 123.7 . . ?
C17 C18 H18 122.9 . . ?
C17 C18 C19 114.28(17) . . ?
C19 C18 H18 122.9 . . ?
N5 C40 S2 120.33(13) . . ?
N5 C40 C39 128.40(16) . . ?
C39 C40 S2 111.24(14) . . ?
C36 C35 C34 124.67(18) . . ?
C36 C35 H35 117.7 . . ?
C34 C35 H35 117.7 . . ?
C16 C15 C14 123.54(18) . . ?
C16 C15 H15 118.2 . . ?
C14 C15 H15 118.2 . . ?
C11 C12 C13 125.80(17) . . ?
C33 C12 C13 115.55(15) . . ?
C33 C12 C11 118.53(17) . . ?
C7 C11 C12 131.50(17) . . ?
C7 C11 H11 114.3 . . ?
C12 C11 H11 114.3 . . ?
C41 C42 H42 120.2 . . ?
C43 C42 C41 119.68(18) . . ?
C43 C42 H42 120.2 . . ?
C34 C33 C12 122.11(17) . . ?
C34 C33 H33 118.9 . . ?
C12 C33 H33 118.9 . . ?
O2 C4 C5 110.77(15) . . ?
O2 C4 C2 116.66(15) . . ?
C2 C4 C5 132.57(17) . . ?
O2 C8 C7 103.92(13) . . ?
O2 C8 C9 107.41(14) . . ?
O2 C8 C10 106.48(15) . . ?
C9 C8 C7 114.13(16) . . ?
C9 C8 C10 112.68(16) . . ?
C10 C8 C7 111.44(15) . . ?
C4 C2 C3 123.85(16) . . ?
C4 C2 C1 119.35(17) . . ?
C3 C2 C1 116.78(16) . . ?
C47 C52 H52 120.1 . . ?
C47 C52 C51 119.73(17) . . ?
C51 C52 H52 120.1 . . ?
N2 C3 C2 176.5(2) . . ?
C47 C48 H48 120.1 . . ?
C49 C48 C47 119.75(17) . . ?
C49 C48 H48 120.1 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C48 C49 H49 119.8 . . ?
C48 C49 C50 120.32(18) . . ?
C50 C49 H49 119.8 . . ?
C41 C46 H46 120.1 . . ?
C45 C46 C41 119.73(19) . . ?
C45 C46 H46 120.1 . . ?
C18 C19 H19 123.6 . . ?
C20 C19 C18 112.71(17) . . ?
C20 C19 H19 123.6 . . ?
C49 C50 H50 120.2 . . ?
C51 C50 C49 119.67(17) . . ?
C51 C50 H50 120.2 . . ?
N4 C20 S1 119.80(14) . . ?
N4 C20 C19 128.84(17) . . ?
C19 C20 S1 111.32(15) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 C42 120.03(19) . . ?
C44 C43 H43 120.0 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C52 C51 H51 119.7 . . ?
C50 C51 C52 120.53(17) . . ?
C50 C51 H51 119.7 . . ?
N1 C1 C2 178.9(2) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 C43 120.17(19) . . ?
C45 C44 H44 119.9 . . ?
C26 C21 N4 119.4(2) . . ?
C26 C21 C22 119.93(19) . . ?
C22 C21 N4 120.7(2) . . ?
C32 C27 N4 120.37(18) . . ?
C32 C27 C28 120.3(2) . . ?
C28 C27 N4 119.32(19) . . ?
C46 C45 H45 119.9 . . ?
C44 C45 C46 120.29(19) . . ?
C44 C45 H45 119.9 . . ?
C21 C26 H26 120.1 . . ?
C21 C26 C25 119.8(2) . . ?
C25 C26 H26 120.1 . . ?
C27 C32 H32 120.3 . . ?
C27 C32 C31 119.4(2) . . ?
C31 C32 H32 120.3 . . ?
C27 C28 H28 120.2 . . ?
C29 C28 C27 119.5(2) . . ?
C29 C28 H28 120.2 . . ?
C32 C31 H31 119.7 . . ?
C30 C31 C32 120.6(2) . . ?
C30 C31 H31 119.7 . . ?
C28 C29 H29 119.8 . . ?
C30 C29 C28 120.5(2) . . ?
C30 C29 H29 119.8 . . ?
C26 C25 H25 119.9 . . ?
C24 C25 C26 120.3(2) . . ?
C24 C25 H25 119.8 . . ?
C21 C22 H22 120.2 . . ?
C21 C22 C23 119.6(2) . . ?
C23 C22 H22 120.2 . . ?
C31 C30 H30 120.1 . . ?
C29 C30 C31 119.7(2) . . ?
C29 C30 H30 120.1 . . ?
C25 C24 H24 120.1 . . ?
C25 C24 C23 119.8(2) . . ?
C23 C24 H24 120.1 . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.6(2) . . ?
C24 C23 H23 119.7 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S2 C37 1.7409(19) . ?
S2 C40 1.7377(17) . ?
S1 C17 1.7416(19) . ?
S1 C20 1.7407(18) . ?
O1 C14 1.367(2) . ?
O1 C34 1.363(2) . ?
O2 C4 1.340(2) . ?
O2 C8 1.468(2) . ?
N5 C41 1.431(2) . ?
N5 C47 1.437(2) . ?
N5 C40 1.370(2) . ?
N3 C6 1.143(2) . ?
N4 C20 1.372(2) . ?
N4 C21 1.427(2) . ?
N4 C27 1.436(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.422(2) . ?
C16 C15 1.355(2) . ?
C36 H36 0.9500 . ?
C36 C37 1.419(2) . ?
C36 C35 1.354(2) . ?
N2 C3 1.144(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.367(2) . ?
C13 C12 1.419(2) . ?
C41 C42 1.391(3) . ?
C41 C46 1.384(2) . ?
C14 C15 1.428(2) . ?
C6 C5 1.422(2) . ?
C38 H38 0.9500 . ?
C38 C37 1.375(2) . ?
C38 C39 1.393(2) . ?
N1 C1 1.141(2) . ?
C34 C35 1.423(2) . ?
C34 C33 1.365(2) . ?
C17 C18 1.377(2) . ?
C7 C5 1.404(2) . ?
C7 C11 1.381(2) . ?
C7 C8 1.525(2) . ?
C5 C4 1.422(2) . ?
C47 C52 1.383(2) . ?
C47 C48 1.385(2) . ?
C39 H39 0.9500 . ?
C39 C40 1.381(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.395(3) . ?
C35 H35 0.9500 . ?
C15 H15 0.9500 . ?
C12 C11 1.414(2) . ?
C12 C33 1.412(2) . ?
C11 H11 0.9500 . ?
C42 H42 0.9500 . ?
C42 C43 1.384(3) . ?
C33 H33 0.9500 . ?
C4 C2 1.381(2) . ?
C8 C9 1.511(3) . ?
C8 C10 1.517(3) . ?
C2 C3 1.421(3) . ?
C2 C1 1.425(3) . ?
C52 H52 0.9500 . ?
C52 C51 1.387(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.384(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C49 H49 0.9500 . ?
C49 C50 1.385(3) . ?
C46 H46 0.9500 . ?
C46 C45 1.383(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.375(3) . ?
C50 H50 0.9500 . ?
C50 C51 1.372(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.382(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C51 H51 0.9500 . ?
C44 H44 0.9500 . ?
C44 C45 1.379(3) . ?
C21 C26 1.381(3) . ?
C21 C22 1.383(3) . ?
C27 C32 1.381(3) . ?
C27 C28 1.387(3) . ?
C45 H45 0.9500 . ?
C26 H26 0.9500 . ?
C26 C25 1.389(3) . ?
C32 H32 0.9500 . ?
C32 C31 1.386(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.382(3) . ?
C31 H31 0.9500 . ?
C31 C30 1.378(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.376(3) . ?
C25 H25 0.9500 . ?
C25 C24 1.372(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.384(3) . ?
C30 H30 0.9500 . ?
C24 H24 0.9500 . ?
C24 C23 1.375(4) . ?
C23 H23 0.9500 . ?
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 C17 C18 C19 -0.4(2) . . . . ?
O1 C14 C15 C16 3.6(2) . . . . ?
O1 C34 C35 C36 -1.7(3) . . . . ?
O1 C34 C33 C12 -2.7(3) . . . . ?
O2 C4 C2 C3 179.76(18) . . . . ?
O2 C4 C2 C1 -2.0(3) . . . . ?
N5 C41 C42 C43 -178.47(16) . . . . ?
N5 C41 C46 C45 178.99(17) . . . . ?
N5 C47 C52 C51 -178.15(17) . . . . ?
N5 C47 C48 C49 179.96(18) . . . . ?
N4 C21 C26 C25 -179.69(19) . . . . ?
N4 C21 C22 C23 179.5(2) . . . . ?
N4 C27 C32 C31 178.4(2) . . . . ?
N4 C27 C28 C29 -179.4(2) . . . . ?
C16 C17 C18 C19 177.44(18) . . . . ?
C13 C14 C15 C16 -175.08(17) . . . . ?
C13 C12 C11 C7 -23.2(3) . . . . ?
C13 C12 C33 C34 3.5(3) . . . . ?
C41 N5 C47 C52 49.3(2) . . . . ?
C41 N5 C47 C48 -129.78(19) . . . . ?
C41 N5 C40 S2 8.1(2) . . . . ?
C41 N5 C40 C39 -174.42(17) . . . . ?
C41 C42 C43 C44 -0.4(3) . . . . ?
C41 C46 C45 C44 -0.7(3) . . . . ?
C14 O1 C34 C35 -178.54(14) . . . . ?
C14 O1 C34 C33 -1.0(2) . . . . ?
C14 C13 C12 C11 -176.51(17) . . . . ?
C14 C13 C12 C33 -0.6(2) . . . . ?
C6 C5 C4 O2 -171.92(18) . . . . ?
C6 C5 C4 C2 7.9(3) . . . . ?
C38 C39 C40 S2 1.68(19) . . . . ?
C38 C39 C40 N5 -176.01(16) . . . . ?
C34 O1 C14 C13 3.8(2) . . . . ?
C34 O1 C14 C15 -174.98(14) . . . . ?
C17 S1 C20 N4 -177.71(17) . . . . ?
C17 S1 C20 C19 0.15(16) . . . . ?
C17 C16 C15 C14 179.43(17) . . . . ?
C17 C18 C19 C20 0.5(3) . . . . ?
C7 C5 C4 O2 -0.2(2) . . . . ?
C7 C5 C4 C2 179.6(2) . . . . ?
C5 C7 C11 C12 -14.8(4) . . . . ?
C5 C7 C8 O2 -2.6(2) . . . . ?
C5 C7 C8 C9 -119.28(17) . . . . ?
C5 C7 C8 C10 111.68(18) . . . . ?
C5 C4 C2 C3 0.0(4) . . . . ?
C5 C4 C2 C1 178.2(2) . . . . ?
C37 S2 C40 N5 176.89(14) . . . . ?
C37 S2 C40 C39 -1.00(13) . . . . ?
C37 C36 C35 C34 176.62(17) . . . . ?
C37 C38 C39 C40 -1.7(2) . . . . ?
C47 N5 C41 C42 56.0(2) . . . . ?
C47 N5 C41 C46 -122.76(18) . . . . ?
C47 N5 C40 S2 -171.37(12) . . . . ?
C47 N5 C40 C39 6.1(3) . . . . ?
C47 C52 C51 C50 -2.2(3) . . . . ?
C47 C48 C49 C50 -1.5(3) . . . . ?
C39 C38 C37 S2 0.9(2) . . . . ?
C39 C38 C37 C36 -176.95(16) . . . . ?
C18 C19 C20 S1 -0.4(2) . . . . ?
C18 C19 C20 N4 177.2(2) . . . . ?
C40 S2 C37 C36 177.99(15) . . . . ?
C40 S2 C37 C38 0.08(13) . . . . ?
C40 N5 C41 C42 -123.50(18) . . . . ?
C40 N5 C41 C46 57.8(2) . . . . ?
C40 N5 C47 C52 -131.20(19) . . . . ?
C40 N5 C47 C48 49.7(3) . . . . ?
C35 C36 C37 S2 -5.4(3) . . . . ?
C35 C36 C37 C38 172.17(17) . . . . ?
C35 C34 C33 C12 174.54(17) . . . . ?
C15 C16 C17 S1 2.1(3) . . . . ?
C15 C16 C17 C18 -175.51(19) . . . . ?
C12 C13 C14 O1 -2.9(3) . . . . ?
C12 C13 C14 C15 175.72(16) . . . . ?
C11 C7 C5 C6 -4.6(4) . . . . ?
C11 C7 C5 C4 -175.9(2) . . . . ?
C11 C7 C8 O2 175.52(16) . . . . ?
C11 C7 C8 C9 58.9(2) . . . . ?
C11 C7 C8 C10 -70.2(2) . . . . ?
C11 C12 C33 C34 179.64(17) . . . . ?
C42 C41 C46 C45 0.3(3) . . . . ?
C42 C43 C44 C45 -0.1(3) . . . . ?
C33 C34 C35 C36 -179.12(18) . . . . ?
C33 C12 C11 C7 161.09(19) . . . . ?
C4 O2 C8 C7 2.6(2) . . . . ?
C4 O2 C8 C9 123.88(17) . . . . ?
C4 O2 C8 C10 -115.18(17) . . . . ?
C8 O2 C4 C5 -1.6(2) . . . . ?
C8 O2 C4 C2 178.55(17) . . . . ?
C8 C7 C5 C6 173.09(19) . . . . ?
C8 C7 C5 C4 1.8(2) . . . . ?
C8 C7 C11 C12 167.72(19) . . . . ?
C52 C47 C48 C49 0.9(3) . . . . ?
C48 C47 C52 C51 1.0(3) . . . . ?
C48 C49 C50 C51 0.2(3) . . . . ?
C49 C50 C51 C52 1.6(3) . . . . ?
C46 C41 C42 C43 0.3(3) . . . . ?
C20 S1 C17 C16 -177.78(16) . . . . ?
C20 S1 C17 C18 0.14(15) . . . . ?
C20 N4 C21 C26 137.0(2) . . . . ?
C20 N4 C21 C22 -43.1(3) . . . . ?
C20 N4 C27 C32 -62.4(3) . . . . ?
C20 N4 C27 C28 116.8(2) . . . . ?
C43 C44 C45 C46 0.6(3) . . . . ?
C21 N4 C20 S1 154.70(16) . . . . ?
C21 N4 C20 C19 -22.7(3) . . . . ?
C21 N4 C27 C32 123.1(2) . . . . ?
C21 N4 C27 C28 -57.7(3) . . . . ?
C21 C26 C25 C24 0.3(4) . . . . ?
C21 C22 C23 C24 0.1(4) . . . . ?
C27 N4 C20 S1 -19.8(3) . . . . ?
C27 N4 C20 C19 162.8(2) . . . . ?
C27 N4 C21 C26 -48.5(3) . . . . ?
C27 N4 C21 C22 131.4(2) . . . . ?
C27 C32 C31 C30 1.3(4) . . . . ?
C27 C28 C29 C30 0.8(4) . . . . ?
C26 C21 C22 C23 -0.6(4) . . . . ?
C26 C25 C24 C23 -0.8(4) . . . . ?
C32 C27 C28 C29 -0.2(3) . . . . ?
C32 C31 C30 C29 -0.8(4) . . . . ?
C28 C27 C32 C31 -0.8(3) . . . . ?
C28 C29 C30 C31 -0.2(4) . . . . ?
C25 C24 C23 C22 0.7(4) . . . . ?
C22 C21 C26 C25 0.4(3) . . . . ?
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 0.074 0.302 0.832 39.9 0.0 ?
2 -0.074 0.698 0.168 39.9 0.0 ?
3 0.328 0.893 0.033 7.2 0.0 ?
4 0.500 1.000 0.500 113.4 41.5 '2 ?'
5 0.672 0.107 0.967 7.2 0.0 ?
