#------------------------------------------------------------------------------
#$Date: 2020-05-05 15:38:59 +0300 (Tue, 05 May 2020) $
#$Revision: 251545 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/62/7126277.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_7126277
loop_
_publ_author_name
'Tian, Tian'
'Qian, Tingjuan'
'Jiang, Tingting'
'Deng, Yakui'
'Li, Xiaopei'
'Yuan, Wei'
'Chen, Yulan'
'Wang, Yi-Xuan'
'Hu, Wenping'
_publ_section_title
;
 A donor-acceptor type macrocycle: toward photolyzable self-assembly.
;
_journal_issue                   28
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3939
_journal_page_last               3942
_journal_paper_doi               10.1039/d0cc01350a
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C8 H3 O6 S2, C36 H40 N2 O6'
_chemical_formula_sum            'C44 H43 N2 O12 S2'
_chemical_formula_weight         855.92
_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             2019-10-14
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-02-20 deposited with the CCDC.	2020-03-25 downloaded from the CCDC.
;
_cell_angle_alpha                116.533(4)
_cell_angle_beta                 90.512(4)
_cell_angle_gamma                99.240(3)
_cell_formula_units_Z            2
_cell_length_a                   9.2048(4)
_cell_length_b                   15.0598(6)
_cell_length_c                   16.5389(7)
_cell_measurement_reflns_used    7666
_cell_measurement_temperature    159.99(10)
_cell_measurement_theta_max      24.3990
_cell_measurement_theta_min      2.2170
_cell_volume                     2016.11(17)
_computing_cell_refinement       'CrysAlisPro 1.171.39.43d (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.43d (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.43d (Rigaku OD, 2018)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      159.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.818
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -17.00  85.00   0.50   20.00    --    9.60  57.00 -30.00  204
  2  ω    -26.00  55.00   0.50   20.00    --    9.60 -99.00  30.00  162
  3  ω    -19.00   7.00   0.50   20.00    --  -11.16 -99.00 150.00   52
  4  ω    -66.00  37.00   0.50   20.00    --    9.60 -57.00  90.00  206
  5  ω    -45.00  64.00   0.50   20.00    --  -11.16  75.00 177.00  218
  6  ω    -86.00  23.00   0.50   20.00    --  -11.16 -75.00  49.00  218
  7  ω     -7.00  39.00   0.50   20.00    --    9.60 -99.00-180.00   92
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0588650000
_diffrn_orient_matrix_UB_12      0.0223888000
_diffrn_orient_matrix_UB_13      -0.0161577000
_diffrn_orient_matrix_UB_21      0.0489518000
_diffrn_orient_matrix_UB_22      0.0055395000
_diffrn_orient_matrix_UB_23      0.0359942000
_diffrn_orient_matrix_UB_31      0.0168886000
_diffrn_orient_matrix_UB_32      -0.0483389000
_diffrn_orient_matrix_UB_33      -0.0275812000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0682
_diffrn_reflns_av_unetI/netI     0.1033
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.818
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27136
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.818
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.060
_diffrn_reflns_theta_min         2.251
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.201
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.43d (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_description       block
_exptl_crystal_F_000             898
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     569
_refine_ls_number_reflns         8825
_refine_ls_number_restraints     512
_refine_ls_restrained_S_all      0.976
_refine_ls_R_factor_all          0.1406
_refine_ls_R_factor_gt           0.0629
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0735P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1406
_refine_ls_wR_factor_ref         0.1671
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4387
_reflns_number_total             8825
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc01350a2.cif
_cod_data_source_block           027459_tt_a
_cod_depositor_comments          'Adding full bibliography for 7126277.cif.'
_cod_original_cell_volume        2016.12(16)
_cod_database_code               7126277
_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   0.980
_shelx_estimated_absorpt_t_min   0.980
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.07
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Restrained distances
 C43A-C44A
 1.5 with sigma of 0.02
 O12-C43 \\sim O12A-C43A
 with sigma of 0.02
 O12-C42 \\sim O12A-C42
 with sigma of 0.02
 O10-C44 \\sim O10-C44A
 with sigma of 0.02
 C44-C43 \\sim C44A-C43A
 with sigma of 0.02
 C42-C43 \\sim C42-C43A
 with sigma of 0.04
 O10-C43 \\sim O10-C43A
 with sigma of 0.04
 O12-C44 \\sim O12A-C44A
 with sigma of 0.04
 C42-O12 \\sim O12-C43
 with sigma of 0.02
3. Rigid bond restraints
 O10, C44, C43, O12
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
O10 \\sim C44 \\sim C43 \\sim O12: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.001
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
6. Others
 Sof(H42C)=Sof(H42D)=Sof(C44A)=Sof(H44C)=Sof(H44D)=Sof(C43A)=Sof(H43C)=
 Sof(H43D)=Sof(O12A)=1-FVAR(1)
 Sof(O12)=Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(H42A)=Sof(H42B)=Sof(C43)=Sof(H43A)=
 Sof(H43B)=FVAR(1)
7.a Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C26(H26A,H26B), C25(H25A,H25B), C28(H28A,H28B), C23(H23A,
 H23B), C24(H24A,H24B), C39(H39A,H39B), C44(H44A,H44B), C40(H40A,H40B),
 C41(H41A,H41B), C42(H42C,H42D), C42(H42A,H42B), C43(H43A,H43B), C44A(H44C,
 H44D), C43A(H43C,H43D)
7.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C33(H33), C12(H12), C32(H32), C11(H11), C30(H30),
 C38(H38), C9(H9), C22(H22), C35(H35), C29(H29), C19(H19), C10(H10), C37(H37),
 C20(H20), C36(H36), C21(H21)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.152
_oxdiff_exptl_absorpt_empirical_full_min 0.916
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 1.17752(9) 0.09189(7) 0.27776(5) 0.0423(2) Uani 1 1 d . U . . .
S2 S 0.77250(10) 0.25824(7) 0.50445(6) 0.0493(3) Uani 1 1 d . U . . .
O6 O 1.1076(2) 0.15019(17) 0.24421(13) 0.0504(6) Uani 1 1 d . U . . .
O7 O 0.3870(2) 0.00086(17) 0.92196(14) 0.0487(6) Uani 1 1 d . U . . .
O8 O 0.1288(2) 0.09045(17) 0.96697(14) 0.0530(6) Uani 1 1 d . U . . .
O9 O 0.1981(2) 0.26060(17) 0.92944(14) 0.0512(6) Uani 1 1 d . U . . .
O10 O 0.6469(3) 0.49757(17) 0.85311(14) 0.0532(6) Uani 1 1 d D U . . .
O5 O 1.1655(3) -0.01247(17) 0.21154(13) 0.0554(6) Uani 1 1 d . U . . .
O4 O 1.3267(2) 0.14004(18) 0.32011(16) 0.0594(7) Uani 1 1 d . U . . .
N1 N 0.3290(3) -0.0347(2) 0.73913(16) 0.0435(7) Uani 1 1 d . U . . .
O1 O 0.7921(3) 0.30463(19) 0.44485(15) 0.0681(8) Uani 1 1 d . U . . .
O2 O 0.8269(3) 0.32676(18) 0.59734(14) 0.0652(7) Uani 1 1 d . U . . .
O3 O 0.6257(3) 0.2024(2) 0.49361(19) 0.0770(8) Uani 1 1 d . U . . .
N2 N 0.2239(3) 0.3203(2) 0.58996(18) 0.0565(8) Uani 1 1 d . U . . .
C3 C 0.9953(3) 0.0329(2) 0.47966(18) 0.0347(7) Uani 1 1 d . U . . .
C2 C 0.8978(3) 0.1033(2) 0.51051(18) 0.0368(7) Uani 1 1 d . U . . .
C4 C 1.0846(3) 0.0273(2) 0.40768(18) 0.0361(7) Uani 1 1 d . U . . .
C14 C 0.5683(3) 0.3568(2) 0.88345(18) 0.0397(8) Uani 1 1 d . U . . .
C6 C 0.9778(3) 0.1600(2) 0.40004(18) 0.0398(8) Uani 1 1 d . U . . .
H6 H 0.972172 0.203704 0.373256 0.048 Uiso 1 1 calc R . . . .
C1 C 0.8906(3) 0.1664(2) 0.46942(18) 0.0376(7) Uani 1 1 d . U . . .
C13 C 0.4544(4) 0.2977(2) 0.90637(18) 0.0403(8) Uani 1 1 d . U . . .
C5 C 1.0723(3) 0.0922(2) 0.36874(18) 0.0355(7) Uani 1 1 d . U . . .
C34 C 0.2765(3) 0.1907(2) 0.65909(19) 0.0415(8) Uani 1 1 d . U . . .
C7 C 1.1793(3) -0.0467(2) 0.37791(19) 0.0409(8) Uani 1 1 d . U . . .
H7 H 1.237432 -0.052581 0.329186 0.049 Uiso 1 1 calc R . . . .
C8 C 1.1883(3) -0.1072(2) 0.41632(19) 0.0423(8) Uani 1 1 d . U . . .
H8 H 1.253496 -0.154232 0.394652 0.051 Uiso 1 1 calc R . . . .
C33 C 0.2191(3) 0.0178(2) 0.76892(19) 0.0442(8) Uani 1 1 d . U . . .
H33 H 0.152899 0.003519 0.807109 0.053 Uiso 1 1 calc R . . . .
C31 C 0.2992(3) 0.1158(2) 0.69120(19) 0.0408(8) Uani 1 1 d . U . . .
C17 C 0.2812(4) 0.4056(2) 0.90725(19) 0.0419(8) Uani 1 1 d . U . . .
C15 C 0.5362(4) 0.4400(2) 0.87395(19) 0.0415(8) Uani 1 1 d . U . . .
C16 C 0.3964(4) 0.4656(2) 0.88522(18) 0.0405(8) Uani 1 1 d . U . . .
C12 C 0.4867(4) 0.2110(2) 0.91228(19) 0.0462(8) Uani 1 1 d . U . . .
H12 H 0.412634 0.171163 0.927916 0.055 Uiso 1 1 calc R . . . .
C18 C 0.3131(4) 0.3239(2) 0.91796(19) 0.0417(8) Uani 1 1 d . U . . .
C32 C 0.2016(3) 0.0916(2) 0.74481(19) 0.0422(8) Uani 1 1 d . U . . .
H32 H 0.121695 0.126594 0.765006 0.051 Uiso 1 1 calc R . . . .
C11 C 0.6214(4) 0.1850(3) 0.8959(2) 0.0505(9) Uani 1 1 d . U . . .
H11 H 0.639725 0.125848 0.898332 0.061 Uiso 1 1 calc R . . . .
C30 C 0.4155(4) 0.0625(3) 0.6657(2) 0.0495(9) Uani 1 1 d . U . . .
H30 H 0.487066 0.078320 0.630846 0.059 Uiso 1 1 calc R . . . .
O11 O 0.4025(5) 0.5115(3) 0.6199(3) 0.1138(12) Uani 1 1 d . U . . .
C38 C 0.1733(4) 0.2531(2) 0.6929(2) 0.0465(8) Uani 1 1 d . U . . .
H38 H 0.119834 0.252064 0.741446 0.056 Uiso 1 1 calc R . . . .
C9 C 0.7094(4) 0.3280(3) 0.8693(2) 0.0515(9) Uani 1 1 d . U . . .
H9 H 0.786635 0.367698 0.855559 0.062 Uiso 1 1 calc R . . . .
C27 C 0.4363(4) -0.0801(3) 0.8499(2) 0.0522(9) Uani 1 1 d . U . . .
H27A H 0.435201 -0.136130 0.865905 0.063 Uiso 1 1 calc R . . . .
H27B H 0.539439 -0.057484 0.841238 0.063 Uiso 1 1 calc R . . . .
C26 C 0.2669(4) -0.0294(3) 0.9642(2) 0.0549(9) Uani 1 1 d . U . . .
H26A H 0.302287 -0.060061 1.000852 0.066 Uiso 1 1 calc R . . . .
H26B H 0.189170 -0.080080 0.917460 0.066 Uiso 1 1 calc R . . . .
C25 C 0.2057(4) 0.0623(3) 1.0238(2) 0.0573(10) Uani 1 1 d . U . . .
H25A H 0.137773 0.047235 1.063979 0.069 Uiso 1 1 calc R . . . .
H25B H 0.286910 0.118054 1.062237 0.069 Uiso 1 1 calc R . . . .
C22 C 0.3611(4) 0.5482(3) 0.8733(2) 0.0513(9) Uani 1 1 d . U . . .
H22 H 0.436409 0.589984 0.860477 0.062 Uiso 1 1 calc R . . . .
O12 O 0.7011(7) 0.6169(4) 0.7508(4) 0.0558(9) Uani 0.531(6) 1 d D U P A 1
C28 C 0.3403(4) -0.1179(3) 0.7621(2) 0.0525(9) Uani 1 1 d . U . . .
H28A H 0.382970 -0.170442 0.712404 0.063 Uiso 1 1 calc R . . . .
H28B H 0.240326 -0.148957 0.767993 0.063 Uiso 1 1 calc R . . . .
C35 C 0.3550(4) 0.2001(3) 0.5912(2) 0.0549(9) Uani 1 1 d . U . . .
H35 H 0.429990 0.161067 0.567768 0.066 Uiso 1 1 calc R . . . .
C29 C 0.4291(4) -0.0118(3) 0.6896(2) 0.0486(9) Uani 1 1 d . U . . .
H29 H 0.509003 -0.047152 0.671325 0.058 Uiso 1 1 calc R . . . .
C23 C 0.1861(4) 0.2722(3) 1.0206(2) 0.0567(10) Uani 1 1 d . U . . .
H23A H 0.151178 0.335679 1.058956 0.068 Uiso 1 1 calc R . . . .
H23B H 0.283464 0.274329 1.047992 0.068 Uiso 1 1 calc R . . . .
C19 C 0.1381(4) 0.4303(3) 0.9144(2) 0.0556(9) Uani 1 1 d . U . . .
H19 H 0.061009 0.391908 0.929617 0.067 Uiso 1 1 calc R . . . .
C10 C 0.7353(4) 0.2449(3) 0.8752(2) 0.0545(9) Uani 1 1 d . U . . .
H10 H 0.830126 0.226687 0.865431 0.065 Uiso 1 1 calc R . . . .
C24 C 0.0763(4) 0.1821(3) 1.0134(2) 0.0598(10) Uani 1 1 d . U . . .
H24A H 0.055301 0.191872 1.075099 0.072 Uiso 1 1 calc R . . . .
H24B H -0.017505 0.177812 0.980910 0.072 Uiso 1 1 calc R . . . .
C37 C 0.1475(4) 0.3160(3) 0.6573(2) 0.0564(10) Uani 1 1 d . U . . .
H37 H 0.074835 0.357017 0.680421 0.068 Uiso 1 1 calc R . . . .
C20 C 0.1093(4) 0.5074(3) 0.8998(2) 0.0621(11) Uani 1 1 d . U . . .
H20 H 0.011742 0.521145 0.903087 0.075 Uiso 1 1 calc R . . . .
C36 C 0.3274(4) 0.2637(3) 0.5572(2) 0.0608(10) Uani 1 1 d . U . . .
H36 H 0.381835 0.267822 0.510139 0.073 Uiso 1 1 calc R . . . .
C21 C 0.2224(5) 0.5681(3) 0.8798(2) 0.0592(10) Uani 1 1 d . U . . .
H21 H 0.200831 0.622871 0.870932 0.071 Uiso 1 1 calc R . . . .
C39 C 0.1873(5) 0.3867(3) 0.5502(3) 0.0750(12) Uani 1 1 d . U . . .
H39A H 0.078551 0.378073 0.540801 0.090 Uiso 1 1 calc R . . . .
H39B H 0.226964 0.365784 0.490227 0.090 Uiso 1 1 calc R . . . .
C44 C 0.6300(10) 0.4559(7) 0.7504(6) 0.0532(8) Uani 0.531(6) 1 d D U P A 1
H44A H 0.650163 0.386288 0.720550 0.064 Uiso 0.531(6) 1 calc R . P A 1
H44B H 0.528471 0.455032 0.729400 0.064 Uiso 0.531(6) 1 calc R . P A 1
C40 C 0.2510(7) 0.4973(3) 0.6111(3) 0.0966(16) Uani 1 1 d . U . . .
H40A H 0.219522 0.539379 0.584730 0.116 Uiso 1 1 calc R . . . .
H40B H 0.213418 0.518384 0.671657 0.116 Uiso 1 1 calc R . . . .
C41 C 0.4620(8) 0.6192(4) 0.6705(4) 0.120(2) Uani 1 1 d . U . . .
H41A H 0.434035 0.655059 0.636782 0.144 Uiso 1 1 calc R . . . .
H41B H 0.421434 0.647365 0.730301 0.144 Uiso 1 1 calc R . . . .
C42 C 0.6196(8) 0.6325(4) 0.6825(4) 0.122(2) Uani 1 1 d D U . . .
H42C H 0.661639 0.592054 0.625479 0.146 Uiso 0.469(6) 1 calc R . P A 2
H42D H 0.667416 0.704305 0.707440 0.146 Uiso 0.469(6) 1 calc R . P A 2
H42A H 0.658340 0.702502 0.693523 0.146 Uiso 0.531(6) 1 calc R . P A 1
H42B H 0.650791 0.587710 0.623035 0.146 Uiso 0.531(6) 1 calc R . P A 1
C43 C 0.7402(9) 0.5250(5) 0.7286(5) 0.0547(8) Uani 0.531(6) 1 d D U P A 1
H43A H 0.836954 0.536285 0.761589 0.066 Uiso 0.531(6) 1 calc R . P A 1
H43B H 0.752231 0.491515 0.662809 0.066 Uiso 0.531(6) 1 calc R . P A 1
C44A C 0.7006(12) 0.4603(7) 0.7673(5) 0.064(3) Uani 0.469(6) 1 d D U P A 2
H44C H 0.692351 0.386093 0.740453 0.077 Uiso 0.469(6) 1 calc R . P A 2
H44D H 0.805742 0.491122 0.772011 0.077 Uiso 0.469(6) 1 calc R . P A 2
C43A C 0.6112(10) 0.4867(6) 0.7121(5) 0.062(3) Uani 0.469(6) 1 d D U P A 2
H43C H 0.639547 0.456732 0.649108 0.074 Uiso 0.469(6) 1 calc R . P A 2
H43D H 0.505846 0.458524 0.710885 0.074 Uiso 0.469(6) 1 calc R . P A 2
O12A O 0.6301(8) 0.5943(5) 0.7472(5) 0.069(2) Uani 0.469(6) 1 d D U P A 2
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
O6 S1 O4 113.44(14) . . ?
O6 S1 C5 104.59(12) . . ?
O5 S1 O6 112.88(13) . . ?
O5 S1 O4 113.56(14) . . ?
O5 S1 C5 106.64(14) . . ?
O4 S1 C5 104.70(13) . . ?
O1 S2 O2 113.04(16) . . ?
O1 S2 C1 105.71(13) . . ?
O2 S2 C1 104.30(13) . . ?
O3 S2 O1 112.94(16) . . ?
O3 S2 O2 114.22(16) . . ?
O3 S2 C1 105.54(15) . . ?
C27 O7 C26 114.4(3) . . ?
C24 O8 C25 114.5(3) . . ?
C18 O9 C23 116.5(2) . . ?
C15 O10 C44 106.2(4) . . ?
C15 O10 C44A 121.4(5) . . ?
C33 N1 C28 119.5(3) . . ?
C29 N1 C33 120.7(3) . . ?
C29 N1 C28 119.7(3) . . ?
C37 N2 C39 118.8(3) . . ?
C36 N2 C37 120.4(3) . . ?
C36 N2 C39 120.7(3) . . ?
C2 C3 C3 120.3(3) . 2_756 ?
C2 C3 C4 119.9(3) . . ?
C4 C3 C3 119.8(3) . 2_756 ?
C3 C2 C8 118.1(3) . 2_756 ?
C1 C2 C3 119.1(2) . . ?
C1 C2 C8 122.8(3) . 2_756 ?
C3 C4 C7 117.7(3) . . ?
C5 C4 C3 118.5(2) . . ?
C5 C4 C7 123.9(3) . . ?
C15 C14 C13 118.9(3) . . ?
C15 C14 C9 122.3(3) . . ?
C9 C14 C13 118.7(3) . . ?
C1 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
C5 C6 C1 121.9(3) . . ?
C2 C1 S2 122.3(2) . . ?
C6 C1 S2 117.6(2) . . ?
C6 C1 C2 120.1(3) . . ?
C12 C13 C14 118.4(3) . . ?
C18 C13 C14 119.1(3) . . ?
C18 C13 C12 122.5(3) . . ?
C4 C5 S1 122.6(2) . . ?
C6 C5 S1 116.9(2) . . ?
C6 C5 C4 120.5(3) . . ?
C38 C34 C31 122.3(3) . . ?
C38 C34 C35 116.1(3) . . ?
C35 C34 C31 121.6(3) . . ?
C4 C7 H7 118.8 . . ?
C8 C7 C4 122.4(3) . . ?
C8 C7 H7 118.8 . . ?
C2 C8 H8 119.1 2_756 . ?
C7 C8 C2 121.8(3) . 2_756 ?
C7 C8 H8 119.1 . . ?
N1 C33 H33 119.7 . . ?
N1 C33 C32 120.7(3) . . ?
C32 C33 H33 119.7 . . ?
C32 C31 C34 121.6(3) . . ?
C32 C31 C30 116.3(3) . . ?
C30 C31 C34 122.0(3) . . ?
C18 C17 C16 119.0(3) . . ?
C18 C17 C19 122.6(3) . . ?
C19 C17 C16 118.4(3) . . ?
O10 C15 C14 118.7(3) . . ?
O10 C15 C16 119.5(3) . . ?
C16 C15 C14 121.8(3) . . ?
C15 C16 C17 119.4(3) . . ?
C15 C16 C22 122.5(3) . . ?
C22 C16 C17 118.2(3) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 C13 120.9(3) . . ?
C11 C12 H12 119.6 . . ?
O9 C18 C13 119.4(3) . . ?
O9 C18 C17 118.3(3) . . ?
C17 C18 C13 121.8(3) . . ?
C33 C32 C31 120.8(3) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C12 C11 H11 119.6 . . ?
C12 C11 C10 120.7(3) . . ?
C10 C11 H11 119.6 . . ?
C31 C30 H30 119.1 . . ?
C29 C30 C31 121.7(3) . . ?
C29 C30 H30 119.1 . . ?
C40 O11 C41 109.1(4) . . ?
C34 C38 H38 119.6 . . ?
C37 C38 C34 120.9(3) . . ?
C37 C38 H38 119.6 . . ?
C14 C9 H9 119.5 . . ?
C10 C9 C14 121.0(3) . . ?
C10 C9 H9 119.5 . . ?
O7 C27 H27A 109.3 . . ?
O7 C27 H27B 109.3 . . ?
O7 C27 C28 111.8(3) . . ?
H27A C27 H27B 107.9 . . ?
C28 C27 H27A 109.3 . . ?
C28 C27 H27B 109.3 . . ?
O7 C26 H26A 110.1 . . ?
O7 C26 H26B 110.1 . . ?
O7 C26 C25 108.1(3) . . ?
H26A C26 H26B 108.4 . . ?
C25 C26 H26A 110.1 . . ?
C25 C26 H26B 110.1 . . ?
O8 C25 C26 107.8(3) . . ?
O8 C25 H25A 110.1 . . ?
O8 C25 H25B 110.1 . . ?
C26 C25 H25A 110.1 . . ?
C26 C25 H25B 110.1 . . ?
H25A C25 H25B 108.5 . . ?
C16 C22 H22 119.4 . . ?
C21 C22 C16 121.2(3) . . ?
C21 C22 H22 119.4 . . ?
C43 O12 C42 120.2(6) . . ?
N1 C28 C27 111.2(3) . . ?
N1 C28 H28A 109.4 . . ?
N1 C28 H28B 109.4 . . ?
C27 C28 H28A 109.4 . . ?
C27 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?
C34 C35 H35 119.2 . . ?
C36 C35 C34 121.7(3) . . ?
C36 C35 H35 119.2 . . ?
N1 C29 C30 119.7(3) . . ?
N1 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
O9 C23 H23A 110.3 . . ?
O9 C23 H23B 110.3 . . ?
O9 C23 C24 106.9(3) . . ?
H23A C23 H23B 108.6 . . ?
C24 C23 H23A 110.3 . . ?
C24 C23 H23B 110.3 . . ?
C17 C19 H19 119.4 . . ?
C20 C19 C17 121.1(4) . . ?
C20 C19 H19 119.4 . . ?
C11 C10 H10 119.9 . . ?
C9 C10 C11 120.2(3) . . ?
C9 C10 H10 119.9 . . ?
O8 C24 C23 112.3(3) . . ?
O8 C24 H24A 109.1 . . ?
O8 C24 H24B 109.1 . . ?
C23 C24 H24A 109.1 . . ?
C23 C24 H24B 109.1 . . ?
H24A C24 H24B 107.9 . . ?
N2 C37 C38 120.7(3) . . ?
N2 C37 H37 119.7 . . ?
C38 C37 H37 119.7 . . ?
C19 C20 H20 119.5 . . ?
C19 C20 C21 120.9(3) . . ?
C21 C20 H20 119.5 . . ?
N2 C36 C35 120.2(3) . . ?
N2 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C22 C21 C20 120.2(3) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
N2 C39 H39A 109.2 . . ?
N2 C39 H39B 109.2 . . ?
N2 C39 C40 111.8(3) . . ?
H39A C39 H39B 107.9 . . ?
C40 C39 H39A 109.2 . . ?
C40 C39 H39B 109.2 . . ?
O10 C44 H44A 110.5 . . ?
O10 C44 H44B 110.5 . . ?
H44A C44 H44B 108.7 . . ?
C43 C44 O10 106.2(6) . . ?
C43 C44 H44A 110.5 . . ?
C43 C44 H44B 110.5 . . ?
O11 C40 C39 109.9(4) . . ?
O11 C40 H40A 109.7 . . ?
O11 C40 H40B 109.7 . . ?
C39 C40 H40A 109.7 . . ?
C39 C40 H40B 109.7 . . ?
H40A C40 H40B 108.2 . . ?
O11 C41 H41A 110.0 . . ?
O11 C41 H41B 110.0 . . ?
H41A C41 H41B 108.4 . . ?
C42 C41 O11 108.4(5) . . ?
C42 C41 H41A 110.0 . . ?
C42 C41 H41B 110.0 . . ?
O12 C42 H42A 106.1 . . ?
O12 C42 H42B 106.1 . . ?
C41 C42 O12 124.7(6) . . ?
C41 C42 H42C 112.0 . . ?
C41 C42 H42D 112.0 . . ?
C41 C42 H42A 106.1 . . ?
C41 C42 H42B 106.1 . . ?
H42C C42 H42D 109.7 . . ?
H42A C42 H42B 106.3 . . ?
O12A C42 C41 98.7(5) . . ?
O12A C42 H42C 112.0 . . ?
O12A C42 H42D 112.0 . . ?
O12 C43 C44 113.6(7) . . ?
O12 C43 H43A 108.8 . . ?
O12 C43 H43B 108.8 . . ?
C44 C43 H43A 108.8 . . ?
C44 C43 H43B 108.8 . . ?
H43A C43 H43B 107.7 . . ?
O10 C44A H44C 110.4 . . ?
O10 C44A H44D 110.4 . . ?
O10 C44A C43A 106.6(6) . . ?
H44C C44A H44D 108.6 . . ?
C43A C44A H44C 110.4 . . ?
C43A C44A H44D 110.4 . . ?
C44A C43A H43C 109.5 . . ?
C44A C43A H43D 109.5 . . ?
H43C C43A H43D 108.1 . . ?
O12A C43A C44A 110.8(7) . . ?
O12A C43A H43C 109.5 . . ?
O12A C43A H43D 109.5 . . ?
C42 O12A C43A 116.9(6) . . ?
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 O6 1.450(2) . ?
S1 O5 1.444(2) . ?
S1 O4 1.453(2) . ?
S1 C5 1.795(3) . ?
S2 O1 1.439(2) . ?
S2 O2 1.442(2) . ?
S2 O3 1.436(3) . ?
S2 C1 1.790(3) . ?
O7 C27 1.415(4) . ?
O7 C26 1.434(4) . ?
O8 C25 1.416(4) . ?
O8 C24 1.415(4) . ?
O9 C18 1.381(4) . ?
O9 C23 1.445(3) . ?
O10 C15 1.378(4) . ?
O10 C44 1.522(8) . ?
O10 C44A 1.401(7) . ?
N1 C33 1.345(4) . ?
N1 C28 1.481(4) . ?
N1 C29 1.342(4) . ?
N2 C37 1.343(4) . ?
N2 C36 1.336(4) . ?
N2 C39 1.496(4) . ?
C3 C3 1.435(5) 2_756 ?
C3 C2 1.423(4) . ?
C3 C4 1.432(4) . ?
C2 C1 1.402(4) . ?
C2 C8 1.437(4) 2_756 ?
C4 C5 1.408(4) . ?
C4 C7 1.439(4) . ?
C14 C13 1.430(4) . ?
C14 C15 1.406(4) . ?
C14 C9 1.423(4) . ?
C6 H6 0.9500 . ?
C6 C1 1.383(4) . ?
C6 C5 1.374(4) . ?
C13 C12 1.427(4) . ?
C13 C18 1.410(4) . ?
C34 C31 1.485(4) . ?
C34 C38 1.387(4) . ?
C34 C35 1.388(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.336(4) . ?
C8 H8 0.9500 . ?
C33 H33 0.9500 . ?
C33 C32 1.368(4) . ?
C31 C32 1.387(4) . ?
C31 C30 1.397(4) . ?
C17 C16 1.438(4) . ?
C17 C18 1.393(4) . ?
C17 C19 1.417(4) . ?
C15 C16 1.393(4) . ?
C16 C22 1.428(4) . ?
C12 H12 0.9500 . ?
C12 C11 1.353(4) . ?
C32 H32 0.9500 . ?
C11 H11 0.9500 . ?
C11 C10 1.418(5) . ?
C30 H30 0.9500 . ?
C30 C29 1.365(4) . ?
O11 C40 1.372(6) . ?
O11 C41 1.458(6) . ?
C38 H38 0.9500 . ?
C38 C37 1.367(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.356(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.513(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C25 1.496(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C22 H22 0.9500 . ?
C22 C21 1.352(5) . ?
O12 C42 1.472(7) . ?
O12 C43 1.375(7) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C35 H35 0.9500 . ?
C35 C36 1.362(4) . ?
C29 H29 0.9500 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.514(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.351(5) . ?
C10 H10 0.9500 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C37 H37 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.413(5) . ?
C36 H36 0.9500 . ?
C21 H21 0.9500 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.520(6) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C43 1.498(10) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.431(8) . ?
C42 H42C 0.9900 . ?
C42 H42D 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 O12A 1.431(7) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44A H44C 0.9900 . ?
C44A H44D 0.9900 . ?
C44A C43A 1.444(9) . ?
C43A H43C 0.9900 . ?
C43A H43D 0.9900 . ?
C43A O12A 1.435(9) . ?
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
O6 S1 C5 C4 166.8(3) . . . . ?
O6 S1 C5 C6 -13.6(3) . . . . ?
O7 C27 C28 N1 54.4(4) . . . . ?
O7 C26 C25 O8 72.0(3) . . . . ?
O9 C23 C24 O8 66.2(4) . . . . ?
O10 C15 C16 C17 -179.8(3) . . . . ?
O10 C15 C16 C22 2.0(4) . . . . ?
O10 C44 C43 O12 -73.5(9) . . . . ?
O10 C44A C43A O12A 63.9(10) . . . . ?
O5 S1 C5 C4 47.0(3) . . . . ?
O5 S1 C5 C6 -133.4(2) . . . . ?
O4 S1 C5 C4 -73.7(3) . . . . ?
O4 S1 C5 C6 106.0(2) . . . . ?
N1 C33 C32 C31 -1.8(5) . . . . ?
O1 S2 C1 C2 -178.0(3) . . . . ?
O1 S2 C1 C6 2.8(3) . . . . ?
O2 S2 C1 C2 62.6(3) . . . . ?
O2 S2 C1 C6 -116.6(3) . . . . ?
O3 S2 C1 C2 -58.1(3) . . . . ?
O3 S2 C1 C6 122.7(3) . . . . ?
N2 C39 C40 O11 62.9(5) . . . . ?
C3 C3 C2 C1 -179.8(3) 2_756 . . . ?
C3 C3 C2 C8 0.9(5) 2_756 . . 2_756 ?
C3 C3 C4 C5 179.6(3) 2_756 . . . ?
C3 C3 C4 C7 1.1(5) 2_756 . . . ?
C3 C2 C1 S2 -179.4(2) . . . . ?
C3 C2 C1 C6 -0.2(5) . . . . ?
C3 C4 C5 S1 -179.7(2) . . . . ?
C3 C4 C5 C6 0.7(4) . . . . ?
C3 C4 C7 C8 -1.6(5) . . . . ?
C2 C3 C4 C5 -0.4(4) . . . . ?
C2 C3 C4 C7 -178.8(3) . . . . ?
C4 C3 C2 C1 0.1(4) . . . . ?
C4 C3 C2 C8 -179.2(3) . . . 2_756 ?
C4 C7 C8 C2 0.8(5) . . . 2_756 ?
C14 C13 C12 C11 -0.5(4) . . . . ?
C14 C13 C18 O9 172.4(3) . . . . ?
C14 C13 C18 C17 0.3(4) . . . . ?
C14 C15 C16 C17 0.0(4) . . . . ?
C14 C15 C16 C22 -178.2(3) . . . . ?
C14 C9 C10 C11 -0.2(5) . . . . ?
C1 C6 C5 S1 179.5(2) . . . . ?
C1 C6 C5 C4 -0.8(5) . . . . ?
C13 C14 C15 O10 179.1(2) . . . . ?
C13 C14 C15 C16 -0.7(4) . . . . ?
C13 C14 C9 C10 1.6(5) . . . . ?
C13 C12 C11 C10 2.0(5) . . . . ?
C5 C4 C7 C8 -180.0(3) . . . . ?
C5 C6 C1 S2 179.7(2) . . . . ?
C5 C6 C1 C2 0.5(5) . . . . ?
C34 C31 C32 C33 175.8(3) . . . . ?
C34 C31 C30 C29 -174.8(3) . . . . ?
C34 C38 C37 N2 -1.4(5) . . . . ?
C34 C35 C36 N2 0.9(6) . . . . ?
C7 C4 C5 S1 -1.3(4) . . . . ?
C7 C4 C5 C6 179.1(3) . . . . ?
C8 C2 C1 S2 -0.1(4) 2_756 . . . ?
C8 C2 C1 C6 179.1(3) 2_756 . . . ?
C33 N1 C28 C27 -90.5(3) . . . . ?
C33 N1 C29 C30 -3.0(5) . . . . ?
C31 C34 C38 C37 -175.2(3) . . . . ?
C31 C34 C35 C36 175.4(3) . . . . ?
C31 C30 C29 N1 -0.2(5) . . . . ?
C17 C16 C22 C21 -1.9(4) . . . . ?
C17 C19 C20 C21 -2.0(5) . . . . ?
C15 O10 C44 C43 174.3(6) . . . . ?
C15 O10 C44A C43A 89.8(8) . . . . ?
C15 C14 C13 C12 177.6(3) . . . . ?
C15 C14 C13 C18 0.6(4) . . . . ?
C15 C14 C9 C10 -177.2(3) . . . . ?
C15 C16 C22 C21 176.4(3) . . . . ?
C16 C17 C18 O9 -173.2(3) . . . . ?
C16 C17 C18 C13 -1.0(4) . . . . ?
C16 C17 C19 C20 0.8(5) . . . . ?
C16 C22 C21 C20 0.7(5) . . . . ?
C12 C13 C18 O9 -4.5(4) . . . . ?
C12 C13 C18 C17 -176.5(3) . . . . ?
C12 C11 C10 C9 -1.6(5) . . . . ?
C18 O9 C23 C24 -167.9(3) . . . . ?
C18 C13 C12 C11 176.4(3) . . . . ?
C18 C17 C16 C15 0.9(4) . . . . ?
C18 C17 C16 C22 179.1(3) . . . . ?
C18 C17 C19 C20 -177.2(3) . . . . ?
C32 C31 C30 C29 2.3(5) . . . . ?
C30 C31 C32 C33 -1.3(5) . . . . ?
O11 C41 C42 O12 -78.8(7) . . . . ?
O11 C41 C42 O12A -71.4(6) . . . . ?
C38 C34 C31 C32 11.5(5) . . . . ?
C38 C34 C31 C30 -171.6(3) . . . . ?
C38 C34 C35 C36 -2.8(5) . . . . ?
C9 C14 C13 C12 -1.2(4) . . . . ?
C9 C14 C13 C18 -178.2(3) . . . . ?
C9 C14 C15 O10 -2.2(4) . . . . ?
C9 C14 C15 C16 178.0(3) . . . . ?
C27 O7 C26 C25 -167.7(2) . . . . ?
C26 O7 C27 C28 81.8(3) . . . . ?
C25 O8 C24 C23 91.7(3) . . . . ?
C28 N1 C33 C32 -176.6(3) . . . . ?
C28 N1 C29 C30 177.6(3) . . . . ?
C35 C34 C31 C32 -166.6(3) . . . . ?
C35 C34 C31 C30 10.3(5) . . . . ?
C35 C34 C38 C37 3.0(5) . . . . ?
C29 N1 C33 C32 4.0(5) . . . . ?
C29 N1 C28 C27 88.9(4) . . . . ?
C23 O9 C18 C13 84.0(3) . . . . ?
C23 O9 C18 C17 -103.6(3) . . . . ?
C19 C17 C16 C15 -177.2(3) . . . . ?
C19 C17 C16 C22 1.1(4) . . . . ?
C19 C17 C18 O9 4.8(4) . . . . ?
C19 C17 C18 C13 176.9(3) . . . . ?
C19 C20 C21 C22 1.2(5) . . . . ?
C24 O8 C25 C26 -174.3(3) . . . . ?
C37 N2 C36 C35 0.8(6) . . . . ?
C37 N2 C39 C40 77.4(5) . . . . ?
C36 N2 C37 C38 -0.6(5) . . . . ?
C36 N2 C39 C40 -104.8(5) . . . . ?
C39 N2 C37 C38 177.3(3) . . . . ?
C39 N2 C36 C35 -177.0(3) . . . . ?
C44 O10 C15 C14 94.6(5) . . . . ?
C44 O10 C15 C16 -85.5(5) . . . . ?
C40 O11 C41 C42 177.5(4) . . . . ?
C41 O11 C40 C39 174.1(4) . . . . ?
C41 C42 O12A C43A 82.2(7) . . . . ?
C42 O12 C43 C44 -93.3(8) . . . . ?
C43 O12 C42 C41 93.3(8) . . . . ?
C44A O10 C15 C14 70.4(5) . . . . ?
C44A O10 C15 C16 -109.7(5) . . . . ?
C44A C43A O12A C42 147.3(8) . . . . ?
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 0.000 0.500 0.500 103.3 26.9 '3 water'
