#------------------------------------------------------------------------------
#$Date: 2019-11-04 11:36:36 +0200 (Mon, 04 Nov 2019) $
#$Revision: 222619 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/40/4034059.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_4034059
loop_
_publ_author_name
'Jiang, Yi'
'Feng, Yi-Yue'
'Zou, Jiao-Xia'
'Lei, Shuai'
'Hu, Xiao-Ling'
'Yin, Gao-Feng'
'Tan, Wen'
'Wang, Zhen'
_publ_section_title
;
 Brønsted Base-Switched Selective Mono- and Dithiolation of Benzamides
 via Copper Catalysis.
;
_journal_issue                   16
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              10490
_journal_page_last               10500
_journal_paper_doi               10.1021/acs.joc.9b01237
_journal_volume                  84
_journal_year                    2019
_chemical_formula_moiety         'C48 H34 Cu N4 O4 S4'
_chemical_formula_sum            'C48 H34 Cu N4 O4 S4'
_chemical_formula_weight         922.57
_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     iterative
_audit_creation_date             2018-09-21
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                108.76(2)
_cell_angle_beta                 96.67(2)
_cell_angle_gamma                96.47(2)
_cell_formula_units_Z            1
_cell_length_a                   7.847(2)
_cell_length_b                   10.175(2)
_cell_length_c                   15.325(4)
_cell_measurement_reflns_used    716
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.0700
_cell_measurement_theta_min      3.8570
_cell_volume                     1136.0(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_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
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -102.00  -64.00   2.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.4273  178.0000  -90.0000 19

#__ type_ start__ end____ width___ exp.time_
  2 omega  -15.00   25.00   2.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.4273  -99.0000   60.0000 20

#__ type_ start__ end____ width___ exp.time_
  3 omega   -1.00   91.00   2.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       22.7867   57.0000  -60.0000 46

#__ type_ start__ end____ width___ exp.time_
  4 omega  -36.00   86.00   2.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       22.7867  -19.0000  -30.0000 61

#__ type_ start__ end____ width___ exp.time_
  5 omega  -48.00   46.00   2.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       22.7867  -57.0000  150.0000 47
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0505495000
_diffrn_orient_matrix_UB_12      -0.0000322000
_diffrn_orient_matrix_UB_13      -0.0415018000
_diffrn_orient_matrix_UB_21      -0.0090664000
_diffrn_orient_matrix_UB_22      0.0710314000
_diffrn_orient_matrix_UB_23      0.0224475000
_diffrn_orient_matrix_UB_31      0.0765561000
_diffrn_orient_matrix_UB_32      0.0227236000
_diffrn_orient_matrix_UB_33      -0.0150841000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0776
_diffrn_reflns_av_unetI/netI     0.1716
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7307
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         3.485
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.712
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60415
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_description       needle
_exptl_crystal_F_000             475
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.619
_refine_diff_density_min         -0.580
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         4459
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.1521
_refine_ls_R_factor_gt           0.0731
_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)+(0.0107P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0963
_refine_ls_wR_factor_ref         0.1333
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2128
_reflns_number_total             4459
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jo9b01237_si_003.cif
_cod_data_source_block           jiangy_0913
_cod_database_code               4034059
_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.
;
_reflns_odcompleteness_completeness 99.63
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C9(H9), C3(H3), C4(H4), C11(H11), C21(H21), C18(H18),
 C10(H10), C22(H22), C14(H14), C17(H17), C24(H24), C20(H20), C15(H15), C16(H16),
  C23(H23)
;
_olex2_date_sample_data_collection 2018-09-13
_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
Cu1 Cu 1.0000 1.0000 0.5000 0.0373(3) Uani 1 2 d S T P
S2 S 1.0564(2) 1.20328(15) 0.30331(11) 0.0528(5) Uani 1 1 d . . .
S1 S 0.8338(3) 0.64962(16) 0.24700(11) 0.0594(5) Uani 1 1 d . . .
O2 O 0.8017(5) 1.0245(4) 0.4269(3) 0.0555(12) Uani 1 1 d . . .
N1 N 1.1210(6) 0.9074(4) 0.3954(3) 0.0353(11) Uani 1 1 d . . .
O1 O 1.2235(5) 0.9009(4) 0.2592(3) 0.0553(12) Uani 1 1 d . . .
N2 N 0.6986(6) 1.1009(5) 0.4795(3) 0.0401(12) Uani 1 1 d . . .
C7 C 0.9301(7) 0.9251(5) 0.2633(3) 0.0324(13) Uani 1 1 d . . .
C12 C 0.9005(8) 1.0499(6) 0.2513(4) 0.0366(14) Uani 1 1 d . . .
C5 C 0.7346(8) 1.1402(5) 0.5730(4) 0.0351(14) Uani 1 1 d . . .
C1 C 0.5591(8) 1.1341(6) 0.4331(4) 0.0516(17) Uani 1 1 d . . .
H1 H 0.5366 1.1006 0.3681 0.062 Uiso 1 1 calc R . .
C2 C 0.4545(8) 1.2155(6) 0.4818(4) 0.0549(17) Uani 1 1 d . . .
H2 H 0.3609 1.2400 0.4507 0.066 Uiso 1 1 calc R . .
C6 C 1.1058(8) 0.9080(5) 0.3061(4) 0.0354(14) Uani 1 1 d . . .
C9 C 0.6366(8) 0.8217(6) 0.1900(4) 0.0501(17) Uani 1 1 d . . .
H9 H 0.5477 0.7449 0.1696 0.060 Uiso 1 1 calc R . .
C8 C 0.7979(8) 0.8096(6) 0.2304(4) 0.0379(14) Uani 1 1 d . . .
C19 C 0.8225(7) 0.5273(5) 0.1325(4) 0.0400(15) Uani 1 1 d . . .
C3 C 0.4866(9) 1.2618(6) 0.5772(5) 0.0569(19) Uani 1 1 d . . .
H3 H 0.4152 1.3182 0.6114 0.068 Uiso 1 1 calc R . .
C4 C 0.6247(9) 1.2245(6) 0.6221(5) 0.0559(19) Uani 1 1 d . . .
H4 H 0.6458 1.2563 0.6870 0.067 Uiso 1 1 calc R . .
C11 C 0.7380(9) 1.0619(6) 0.2091(4) 0.0504(18) Uani 1 1 d . . .
H11 H 0.7185 1.1460 0.2009 0.061 Uiso 1 1 calc R . .
C21 C 0.7641(9) 0.4450(6) -0.0335(4) 0.0602(19) Uani 1 1 d . . .
H21 H 0.7269 0.4598 -0.0890 0.072 Uiso 1 1 calc R . .
C18 C 1.3147(9) 1.3213(7) 0.2409(5) 0.071(2) Uani 1 1 d . . .
H18 H 1.3272 1.3913 0.2989 0.086 Uiso 1 1 calc R . .
C10 C 0.6066(8) 0.9471(7) 0.1798(4) 0.0542(17) Uani 1 1 d . . .
H10 H 0.4972 0.9547 0.1529 0.065 Uiso 1 1 calc R . .
C22 C 0.8138(9) 0.3174(7) -0.0358(5) 0.062(2) Uani 1 1 d . . .
H22 H 0.8109 0.2465 -0.0926 0.074 Uiso 1 1 calc R . .
C13 C 1.1876(8) 1.2055(6) 0.2181(4) 0.0499(17) Uani 1 1 d . . .
C14 C 1.1722(8) 1.1055(6) 0.1326(5) 0.0547(18) Uani 1 1 d . . .
H14 H 1.0877 1.0261 0.1161 0.066 Uiso 1 1 calc R . .
C17 C 1.4233(10) 1.3351(8) 0.1794(7) 0.090(3) Uani 1 1 d . . .
H17 H 1.5090 1.4138 0.1964 0.108 Uiso 1 1 calc R . .
C24 C 0.8744(8) 0.4021(6) 0.1302(5) 0.0546(18) Uani 1 1 d . . .
H24 H 0.9146 0.3884 0.1856 0.066 Uiso 1 1 calc R . .
C20 C 0.7696(8) 0.5495(6) 0.0506(4) 0.0522(17) Uani 1 1 d . . .
H20 H 0.7376 0.6353 0.0519 0.063 Uiso 1 1 calc R . .
C15 C 1.2801(9) 1.1192(7) 0.0692(5) 0.063(2) Uani 1 1 d . . .
H15 H 1.2665 1.0505 0.0105 0.075 Uiso 1 1 calc R . .
C16 C 1.4070(11) 1.2352(9) 0.0939(6) 0.083(3) Uani 1 1 d . . .
H16 H 1.4810 1.2452 0.0524 0.099 Uiso 1 1 calc R . .
C23 C 0.8673(10) 0.2972(7) 0.0467(6) 0.074(2) Uani 1 1 d . . .
H23 H 0.8991 0.2115 0.0459 0.089 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'
Cu Cu 0.3201 1.2651 '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
O2 Cu1 O2 180.0(2) . 2_776
O2 Cu1 N1 97.39(17) 2_776 2_776
O2 Cu1 N1 82.61(17) . 2_776
O2 Cu1 N1 97.39(17) . .
O2 Cu1 N1 82.61(17) 2_776 .
N1 Cu1 N1 180.0(2) . 2_776
C13 S2 C12 105.1(3) . .
C8 S1 C19 105.1(3) . .
N2 O2 Cu1 112.2(3) . .
C5 N1 Cu1 111.0(3) 2_776 .
C6 N1 Cu1 131.1(4) . .
C6 N1 C5 116.5(4) . 2_776
O2 N2 C1 116.7(5) . .
C5 N2 O2 119.8(5) . .
C5 N2 C1 123.5(5) . .
C12 C7 C6 121.6(5) . .
C12 C7 C8 119.3(6) . .
C8 C7 C6 118.9(5) . .
C7 C12 S2 120.4(5) . .
C7 C12 C11 120.6(6) . .
C11 C12 S2 118.5(5) . .
N1 C5 C4 130.6(6) 2_776 .
N2 C5 N1 113.6(5) . 2_776
N2 C5 C4 115.8(6) . .
N2 C1 H1 120.1 . .
C2 C1 N2 119.7(6) . .
C2 C1 H1 120.1 . .
C1 C2 H2 120.2 . .
C1 C2 C3 119.6(6) . .
C3 C2 H2 120.2 . .
N1 C6 C7 116.4(4) . .
O1 C6 N1 125.8(6) . .
O1 C6 C7 117.8(5) . .
C8 C9 H9 119.8 . .
C10 C9 H9 119.8 . .
C10 C9 C8 120.3(6) . .
C7 C8 S1 119.6(5) . .
C9 C8 S1 120.1(5) . .
C9 C8 C7 120.1(5) . .
C24 C19 S1 114.3(5) . .
C24 C19 C20 119.8(6) . .
C20 C19 S1 125.9(5) . .
C2 C3 H3 120.2 . .
C2 C3 C4 119.5(6) . .
C4 C3 H3 120.2 . .
C5 C4 H4 119.1 . .
C3 C4 C5 121.8(6) . .
C3 C4 H4 119.1 . .
C12 C11 H11 120.5 . .
C10 C11 C12 119.1(6) . .
C10 C11 H11 120.5 . .
C22 C21 H21 119.9 . .
C20 C21 H21 119.9 . .
C20 C21 C22 120.1(6) . .
C13 C18 H18 119.5 . .
C17 C18 H18 119.5 . .
C17 C18 C13 121.1(7) . .
C9 C10 C11 120.5(6) . .
C9 C10 H10 119.8 . .
C11 C10 H10 119.8 . .
C21 C22 H22 120.4 . .
C23 C22 C21 119.1(7) . .
C23 C22 H22 120.4 . .
C18 C13 S2 116.0(5) . .
C14 C13 S2 125.9(5) . .
C14 C13 C18 118.1(5) . .
C13 C14 H14 119.3 . .
C13 C14 C15 121.4(6) . .
C15 C14 H14 119.3 . .
C18 C17 H17 119.7 . .
C16 C17 C18 120.7(7) . .
C16 C17 H17 119.7 . .
C19 C24 H24 119.8 . .
C23 C24 C19 120.3(6) . .
C23 C24 H24 119.8 . .
C19 C20 C21 120.0(6) . .
C19 C20 H20 120.0 . .
C21 C20 H20 120.0 . .
C14 C15 H15 120.3 . .
C16 C15 C14 119.4(7) . .
C16 C15 H15 120.3 . .
C17 C16 C15 119.4(7) . .
C17 C16 H16 120.3 . .
C15 C16 H16 120.3 . .
C22 C23 H23 119.7 . .
C24 C23 C22 120.5(7) . .
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
Cu1 O2 1.898(4) .
Cu1 O2 1.898(4) 2_776
Cu1 N1 1.986(4) .
Cu1 N1 1.986(4) 2_776
S2 C12 1.764(6) .
S2 C13 1.759(5) .
S1 C8 1.773(5) .
S1 C19 1.780(6) .
O2 N2 1.342(5) .
N1 C5 1.379(7) 2_776
N1 C6 1.362(6) .
O1 C6 1.229(5) .
N2 C5 1.342(6) .
N2 C1 1.370(7) .
C7 C12 1.381(6) .
C7 C6 1.510(8) .
C7 C8 1.391(7) .
C12 C11 1.398(8) .
C5 N1 1.379(7) 2_776
C5 C4 1.396(7) .
C1 H1 0.9300 .
C1 C2 1.347(7) .
C2 H2 0.9300 .
C2 C3 1.366(8) .
C9 H9 0.9300 .
C9 C8 1.380(8) .
C9 C10 1.377(7) .
C19 C24 1.372(7) .
C19 C20 1.373(8) .
C3 H3 0.9300 .
C3 C4 1.371(9) .
C4 H4 0.9300 .
C11 H11 0.9300 .
C11 C10 1.383(8) .
C21 H21 0.9300 .
C21 C22 1.389(8) .
C21 C20 1.374(7) .
C18 H18 0.9300 .
C18 C13 1.376(8) .
C18 C17 1.370(8) .
C10 H10 0.9300 .
C22 H22 0.9300 .
C22 C23 1.372(9) .
C13 C14 1.359(8) .
C14 H14 0.9300 .
C14 C15 1.390(7) .
C17 H17 0.9300 .
C17 C16 1.357(10) .
C24 H24 0.9300 .
C24 C23 1.368(8) .
C20 H20 0.9300 .
C15 H15 0.9300 .
C15 C16 1.374(9) .
C16 H16 0.9300 .
C23 H23 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_4
Cu1 O2 N2 C5 -5.3(6) . .
Cu1 O2 N2 C1 175.0(4) . .
Cu1 N1 C6 O1 147.7(4) . .
Cu1 N1 C6 C7 -29.6(7) . .
S2 C12 C11 C10 -171.0(4) . .
S2 C13 C14 C15 178.3(5) . .
S1 C19 C24 C23 178.1(5) . .
S1 C19 C20 C21 -178.9(5) . .
O2 N2 C5 N1 -1.1(7) . 2_776
O2 N2 C5 C4 177.3(4) . .
O2 N2 C1 C2 -177.2(5) . .
N1 Cu1 O2 N2 -173.2(3) . .
N1 Cu1 O2 N2 6.8(3) 2_776 .
N1 C5 C4 C3 179.5(6) 2_776 .
N2 C5 C4 C3 1.4(9) . .
N2 C1 C2 C3 -1.3(9) . .
C7 C12 C11 C10 0.2(8) . .
C12 S2 C13 C18 176.5(5) . .
C12 S2 C13 C14 -2.3(7) . .
C12 C7 C6 N1 105.6(6) . .
C12 C7 C6 O1 -71.9(7) . .
C12 C7 C8 S1 -179.1(4) . .
C12 C7 C8 C9 -2.9(7) . .
C12 C11 C10 C9 -1.5(8) . .
C5 N1 C6 O1 -17.3(8) 2_776 .
C5 N1 C6 C7 165.4(5) 2_776 .
C5 N2 C1 C2 3.0(9) . .
C1 N2 C5 N1 178.6(5) . 2_776
C1 N2 C5 C4 -3.0(8) . .
C1 C2 C3 C4 -0.2(10) . .
C2 C3 C4 C5 0.1(10) . .
C6 C7 C12 S2 -10.8(6) . .
C6 C7 C12 C11 178.2(5) . .
C6 C7 C8 S1 4.5(6) . .
C6 C7 C8 C9 -179.2(5) . .
C8 S1 C19 C24 170.1(4) . .
C8 S1 C19 C20 -9.3(6) . .
C8 C7 C12 S2 173.0(4) . .
C8 C7 C12 C11 1.9(7) . .
C8 C7 C6 N1 -78.1(6) . .
C8 C7 C6 O1 104.3(6) . .
C8 C9 C10 C11 0.5(9) . .
C19 S1 C8 C7 -115.1(4) . .
C19 S1 C8 C9 68.6(5) . .
C19 C24 C23 C22 2.1(10) . .
C21 C22 C23 C24 -1.1(11) . .
C18 C13 C14 C15 -0.5(10) . .
C18 C17 C16 C15 0.0(13) . .
C10 C9 C8 S1 177.9(4) . .
C10 C9 C8 C7 1.7(8) . .
C22 C21 C20 C19 -0.8(10) . .
C13 S2 C12 C7 92.4(4) . .
C13 S2 C12 C11 -96.3(5) . .
C13 C18 C17 C16 0.6(13) . .
C13 C14 C15 C16 1.1(10) . .
C14 C15 C16 C17 -0.8(12) . .
C17 C18 C13 S2 -179.2(6) . .
C17 C18 C13 C14 -0.3(11) . .
C24 C19 C20 C21 1.8(9) . .
C20 C19 C24 C23 -2.5(9) . .
C20 C21 C22 C23 0.4(10) . .
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
1 0.398 0.500 0.500 159.6 38.6
