#------------------------------------------------------------------------------
#$Date: 2022-10-11 03:40:14 +0300 (Tue, 11 Oct 2022) $
#$Revision: 278519 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/89/7158921.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_7158921
loop_
_publ_author_name
'Sha, Hong-Kai'
'Qian, Yu'
'Yang, Xiangji'
'Dong, Kuiyong'
'Xu, Xinfang'
'Hu, Wenhao'
_publ_section_title
;
 A copper-catalyzed three-component reaction of dithioacetals with diazo
 ketones and ketimines
;
_journal_name_full               'Organic & Biomolecular Chemistry'
_journal_paper_doi               10.1039/D2OB01679F
_journal_year                    2022
_chemical_formula_moiety         'C27 H22 O3 S2'
_chemical_formula_sum            'C27 H22 O3 S2'
_chemical_formula_weight         458.56
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-12-16
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2021-12-16 deposited with the CCDC.	2022-10-10 downloaded from the CCDC.
;
_cell_angle_alpha                103.079(2)
_cell_angle_beta                 97.132(2)
_cell_angle_gamma                100.779(2)
_cell_formula_units_Z            4
_cell_length_a                   10.2253(2)
_cell_length_b                   11.0686(2)
_cell_length_c                   22.4374(5)
_cell_measurement_reflns_used    17895
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      74.9910
_cell_measurement_theta_min      4.0740
_cell_volume                     2392.88(9)
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     90.00 151.00   0.50    0.10    --  105.51 105.00 -33.00  122
  2  ω    106.00 162.00   0.50    0.10    --  105.51  30.00 -60.00  112
  3  ω    138.00 173.00   0.50    0.10    --  105.51  61.00  60.00   70
  4  ω    105.00 176.00   0.50    0.10    --  105.51  45.00 120.00  142
  5  ω     87.00 115.00   0.50    0.10    --  105.51  61.00  60.00   56
  6  ω    -27.00  16.00   0.50    0.05    --   45.43 -19.00 -60.00   86
  7  ω      6.00  70.00   0.50    0.05    --   45.43 -77.00   0.00  128
  8  ω     34.00 103.00   0.50    0.10    --  105.51 -77.00-150.00  138
  9  ω     32.00  69.00   0.50    0.10    --  105.51 -61.00-150.00   74
 10  ω     36.00  62.00   0.50    0.10    --  105.51 -77.00  90.00   52
 11  ω     76.00 107.00   0.50    0.10    --  105.51 -77.00  90.00   62
 12  ω     66.00  91.00   0.50    0.10    --  105.51 -94.00 120.00   50
 13  ω     36.00  78.00   0.50    0.10    --  105.51 -94.00  30.00   84
 14  ω     35.00 107.00   0.50    0.10    --  105.51-105.00  -2.91  144
 15  ω     65.00  90.00   0.50    0.05    --   45.43-125.00 -90.00   50
 16  ω      6.00  51.00   0.50    0.05    --   45.43-105.00-133.00   90
 17  ω     74.00 107.00   0.50    0.10    --  105.51-105.00-133.00   66
 18  ω    -12.00  24.00   0.50    0.05    --  -45.43  19.00-150.00   72
 19  ω    -65.00 -27.00   0.50    0.10    -- -100.00  61.00-180.00   76
 20  ω    -24.00  29.00   0.50    0.05    --  -45.43  19.00 150.00  106
 21  ω    -69.00 -28.00   0.50    0.10    -- -100.00  61.00  90.00   82
 22  ω   -120.00 -30.00   0.50    0.10    -- -100.00 136.00  40.37  180
 23  ω    -99.00 -31.00   0.50    0.10    -- -100.00 125.00 150.00  136
 24  ω   -112.00 -28.00   0.50    0.10    -- -100.00 125.00  90.00  168
 25  ω   -108.00 -60.00   0.50    0.10    -- -100.00 111.00  54.65   96
 26  ω    -57.00 -11.00   0.50    0.05    --  -45.43 105.00 -33.00   92
 27  ω    -92.00 -54.00   0.50    0.10    -- -100.00 105.00 -33.00   76
 28  ω   -112.00 -42.00   0.50    0.10    -- -100.00 125.00 -90.00  140
 29  ω   -112.00 -71.00   0.50    0.10    -- -100.00 125.00-180.00   82
 30  ω   -175.00 -83.00   0.50    0.10    -- -100.00 -30.00-120.00  184
 31  ω   -173.00-118.00   0.50    0.10    -- -100.00 -61.00 -90.00  110
 32  ω   -113.00 -81.00   0.50    0.10    -- -100.00 -61.00 -90.00   64
 33  ω   -163.00 -85.00   0.50    0.10    -- -100.00 -45.00 -60.00  156
 34  ω   -168.00-142.00   0.50    0.10    -- -100.00 -77.00  30.00   52
 35  ω   -123.00 -76.00   0.50    0.10    -- -100.00 -77.00  30.00   94
 36  ω   -117.00 -29.00   0.50    0.05    --  -45.43 -57.00-120.00  176
 37  ω   -117.00 -35.00   0.50    0.05    --  -45.43 -77.00-180.00  164
 38  ω   -124.00 -86.00   0.50    0.10    -- -100.00-105.00-133.00   76
 39  ω   -153.00-127.00   0.50    0.10    -- -100.00-105.00-133.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1101302000
_diffrn_orient_matrix_UB_12      0.0756817000
_diffrn_orient_matrix_UB_13      -0.0080522000
_diffrn_orient_matrix_UB_21      -0.0136291000
_diffrn_orient_matrix_UB_22      0.0149168000
_diffrn_orient_matrix_UB_23      0.0687559000
_diffrn_orient_matrix_UB_31      0.1092784000
_diffrn_orient_matrix_UB_32      0.1246253000
_diffrn_orient_matrix_UB_33      0.0182099000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            30182
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.502
_diffrn_reflns_theta_min         4.108
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.222
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71061
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_description       plate
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.677
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     599
_refine_ls_number_reflns         9400
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0566
_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)+(0.0681P)²+2.5567P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1547
_refine_ls_wR_factor_ref         0.1597
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8056
_reflns_number_total             9400
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ob01679f2.cif
_cod_data_source_block           shhk_210812_auto
_cod_database_code               7158921
_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   0.897
_shelx_estimated_absorpt_t_min   0.555
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00W(H00W), C01A(H01C)
2.b Secondary CH2 refined with riding coordinates:
 C015(H01H,H01J), C017(H01A,H01B)
2.c Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00F(H00F), C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M),
 C00N(H00N), C00O(H00O), C00P(H00P), C00T(H00T), C010(H010), C013(H013),
 C018(H018), C01B(H01L), C01D(H01D), C01E(H01M), C01F(H01F), C01G(H01N),
 C01H(H01Q), C01I(H01I), C01J(H01R), C01K(H01K), C01L(H01S), C01M(H01W),
 C01N(H01X), C01O(H01O), C01P(H01P), C01Q(H01Y), C01R(H01Z), C01T(H01T),
 C01U(H01U), C01V(H01V)
;
_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 1.429
_oxdiff_exptl_absorpt_empirical_full_min 0.657
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
S001 S 0.46353(5) 0.35350(5) 0.02330(3) 0.02422(14) Uani 1 1 d . . . . .
S002 S 0.53994(5) 0.64843(5) 0.48205(3) 0.02500(14) Uani 1 1 d . . . . .
S003 S 0.29541(6) 0.17971(5) -0.11325(3) 0.02748(15) Uani 1 1 d . . . . .
S004 S 0.69185(6) 0.82588(5) 0.62078(3) 0.02801(15) Uani 1 1 d . . . . .
O005 O 0.69252(17) 0.49674(15) 0.42527(8) 0.0299(4) Uani 1 1 d . . . . .
O006 O 0.31362(17) 0.50547(15) 0.08262(8) 0.0303(4) Uani 1 1 d . . . . .
O007 O 0.35375(18) -0.10049(16) -0.08350(9) 0.0331(4) Uani 1 1 d . . . . .
O008 O 0.61871(18) 1.09314(16) 0.58278(8) 0.0314(4) Uani 1 1 d . . . . .
O009 O 0.12008(17) -0.05674(17) 0.00543(9) 0.0349(4) Uani 1 1 d . . . . .
O00A O 0.88587(18) 1.06183(16) 0.50782(9) 0.0349(4) Uani 1 1 d . . . . .
C00D C 0.7967(2) 0.5802(2) 0.43448(11) 0.0239(5) Uani 1 1 d . . . . .
C00E C -0.0562(2) 0.6161(2) 0.07807(12) 0.0281(5) Uani 1 1 d . . . . .
H00E H -0.061746 0.700428 0.077239 0.034 Uiso 1 1 calc R U . . .
C00F C 1.0581(2) 0.3830(2) 0.41575(12) 0.0278(5) Uani 1 1 d . . . . .
H00F H 1.062963 0.296926 0.412651 0.033 Uiso 1 1 calc R U . . .
C00G C 0.2095(2) 0.4217(2) 0.07231(10) 0.0236(5) Uani 1 1 d . . . . .
C00H C 0.0760(2) 0.4570(2) 0.07786(10) 0.0223(4) Uani 1 1 d . . . . .
C00I C 0.9283(2) 0.5446(2) 0.42497(10) 0.0232(5) Uani 1 1 d . . . . .
C00J C 1.1652(2) 0.5970(2) 0.41832(11) 0.0255(5) Uani 1 1 d . . . . .
H00J H 1.243051 0.657601 0.416738 0.031 Uiso 1 1 calc R U . . .
C00K C -0.1715(2) 0.5286(2) 0.07959(11) 0.0268(5) Uani 1 1 d . . . . .
H00K H -0.256038 0.552541 0.079248 0.032 Uiso 1 1 calc R U . . .
C00L C 0.9365(2) 0.4186(2) 0.42020(11) 0.0241(5) Uani 1 1 d . . . . .
H00L H 0.858051 0.356908 0.419994 0.029 Uiso 1 1 calc R U . . .
C00M C 0.0672(2) 0.5810(2) 0.07777(11) 0.0244(5) Uani 1 1 d . . . . .
H00M H 0.145952 0.641843 0.077514 0.029 Uiso 1 1 calc R U . . .
C00N C 1.1736(2) 0.4725(2) 0.41580(11) 0.0263(5) Uani 1 1 d . . . . .
H00N H 1.257753 0.448378 0.414108 0.032 Uiso 1 1 calc R U . . .
C00O C -0.0401(2) 0.3694(2) 0.07990(11) 0.0249(5) Uani 1 1 d . . . . .
H00O H -0.035207 0.284651 0.080142 0.030 Uiso 1 1 calc R U . . .
C00P C -0.1626(2) 0.4061(2) 0.08159(11) 0.0265(5) Uani 1 1 d . . . . .
H00P H -0.240650 0.346949 0.084140 0.032 Uiso 1 1 calc R U . . .
C00Q C 0.6990(2) 0.8957(2) 0.50662(11) 0.0222(4) Uani 1 1 d . . . . .
C00R C 0.6890(2) 0.7549(2) 0.48015(11) 0.0227(5) Uani 1 1 d . . . . .
C00S C 0.3164(2) 0.2471(2) 0.02749(10) 0.0223(4) Uani 1 1 d . . . . .
C00T C 1.0439(2) 0.6334(2) 0.42313(11) 0.0253(5) Uani 1 1 d . . . . .
H00T H 1.038961 0.719066 0.425203 0.030 Uiso 1 1 calc R U . . .
C00U C 0.7525(2) 0.9757(2) 0.40881(12) 0.0277(5) Uani 1 1 d . . . . .
C00V C 0.2236(2) 0.0193(2) 0.03386(12) 0.0255(5) Uani 1 1 d . . . . .
C00W C 0.7517(2) 0.9378(2) 0.57670(11) 0.0258(5) Uani 1 1 d . . . . .
H00W H 0.852389 0.950904 0.582590 0.031 Uiso 1 1 calc R U . . .
C00X C 0.3044(2) 0.1061(2) 0.00013(11) 0.0230(5) Uani 1 1 d . . . . .
C00Y C 0.5464(2) 0.2545(2) -0.02864(11) 0.0256(5) Uani 1 1 d . . . . .
H00A H 0.632(3) 0.316(3) -0.0258(13) 0.031 Uiso 1 1 d . U . . .
C00Z C 0.2760(3) 0.0226(2) 0.09943(12) 0.0289(5) Uani 1 1 d . . . . .
C010 C 0.7947(2) 0.7144(2) 0.45800(11) 0.0238(5) Uani 1 1 d . . . . .
H010 H 0.872149 0.776651 0.457664 0.029 Uiso 1 1 calc R U . . .
C011 C 0.4510(2) 0.7479(2) 0.53038(12) 0.0273(5) Uani 1 1 d . . . . .
H01E H 0.360(3) 0.693(3) 0.5249(13) 0.033 Uiso 1 1 d . U . . .
C012 C 0.7199(2) 1.0652(2) 0.60580(11) 0.0258(5) Uani 1 1 d . . . . .
C013 C 0.2123(2) 0.2875(2) 0.05102(11) 0.0242(5) Uani 1 1 d . . . . .
H013 H 0.137006 0.225426 0.053887 0.029 Uiso 1 1 calc R U . . .
C014 C 0.8097(3) 1.1535(2) 0.66239(11) 0.0296(5) Uani 1 1 d . . . . .
C015 C 0.5099(2) 0.7938(2) 0.59985(12) 0.0298(5) Uani 1 1 d . . . . .
H01H H 0.470385 0.728791 0.620339 0.036 Uiso 1 1 calc R U . . .
H01J H 0.479959 0.872581 0.617109 0.036 Uiso 1 1 calc R U . . .
C016 C 0.2557(2) -0.0621(2) -0.10196(11) 0.0277(5) Uani 1 1 d . . . . .
C017 C 0.4779(2) 0.2061(2) -0.09696(12) 0.0301(5) Uani 1 1 d . . . . .
H01A H 0.503096 0.124944 -0.114545 0.036 Uiso 1 1 calc R U . . .
H01B H 0.515766 0.267993 -0.119448 0.036 Uiso 1 1 calc R U . . .
C018 C 0.3879(3) 0.1124(2) 0.13591(12) 0.0307(5) Uani 1 1 d . . . . .
H018 H 0.433892 0.176854 0.119471 0.037 Uiso 1 1 calc R U . . .
C019 C 0.7889(2) 0.9828(2) 0.47593(11) 0.0251(5) Uani 1 1 d . . . . .
C01A C 0.2385(2) 0.0681(2) -0.06837(11) 0.0258(5) Uani 1 1 d . . . . .
H01C H 0.139291 0.062045 -0.069708 0.031 Uiso 1 1 calc R U . . .
C01B C 0.6467(3) 0.8845(2) 0.36853(12) 0.0312(5) Uani 1 1 d . . . . .
H01L H 0.592718 0.822250 0.383548 0.037 Uiso 1 1 calc R U . . .
C01C C 0.1543(3) -0.1393(2) -0.15755(12) 0.0341(6) Uani 1 1 d . . . . .
C01D C 0.2114(3) -0.0729(2) 0.12432(14) 0.0376(6) Uani 1 1 d . . . . .
H01D H 0.136408 -0.136052 0.099577 0.045 Uiso 1 1 calc R U . . .
C01E C 0.8287(3) 1.0676(3) 0.38598(14) 0.0379(6) Uani 1 1 d . . . . .
H01M H 0.900448 1.130375 0.413353 0.045 Uiso 1 1 calc R U . . .
C01F C 0.4326(3) 0.1079(3) 0.19668(13) 0.0411(6) Uani 1 1 d . . . . .
H01F H 0.508303 0.169867 0.221602 0.049 Uiso 1 1 calc R U . . .
C01G C 0.7658(3) 1.2596(2) 0.69261(12) 0.0353(6) Uani 1 1 d . . . . .
H01N H 0.677474 1.269317 0.679038 0.042 Uiso 1 1 calc R U . . .
C01H C 0.6202(3) 0.8850(3) 0.30605(13) 0.0430(7) Uani 1 1 d . . . . .
H01Q H 0.548789 0.822439 0.278375 0.052 Uiso 1 1 calc R U . . .
C01I C 0.1832(4) -0.2482(3) -0.19337(13) 0.0464(8) Uani 1 1 d . . . . .
H01I H 0.268685 -0.268334 -0.184545 0.056 Uiso 1 1 calc R U . . .
C01J C 0.8493(3) 1.3505(3) 0.74203(13) 0.0425(7) Uani 1 1 d . . . . .
H01R H 0.818340 1.422016 0.762440 0.051 Uiso 1 1 calc R U . . .
C01K C 0.2559(4) -0.0761(3) 0.18457(15) 0.0496(8) Uani 1 1 d . . . . .
H01K H 0.209944 -0.140066 0.201273 0.060 Uiso 1 1 calc R U . . .
C01L C 0.9384(3) 1.1388(3) 0.68374(13) 0.0402(6) Uani 1 1 d . . . . .
H01S H 0.969027 1.065945 0.664640 0.048 Uiso 1 1 calc R U . . .
C01M C 0.8021(4) 1.0690(3) 0.32455(15) 0.0496(8) Uani 1 1 d . . . . .
H01W H 0.854391 1.132675 0.309745 0.060 Uiso 1 1 calc R U . . .
C01N C 0.9772(3) 1.3371(3) 0.76150(13) 0.0467(8) Uani 1 1 d . . . . .
H01X H 1.035377 1.401013 0.794650 0.056 Uiso 1 1 calc R U . . .
C01O C 0.3667(4) 0.0133(3) 0.22067(14) 0.0485(8) Uani 1 1 d . . . . .
H01O H 0.397637 0.009855 0.261833 0.058 Uiso 1 1 calc R U . . .
C01P C 0.0846(5) -0.3276(3) -0.24260(14) 0.0606(11) Uani 1 1 d . . . . .
H01P H 0.104252 -0.401077 -0.267825 0.073 Uiso 1 1 calc R U . . .
C01Q C 0.6982(4) 0.9767(3) 0.28443(14) 0.0492(8) Uani 1 1 d . . . . .
H01Y H 0.680351 0.976454 0.241818 0.059 Uiso 1 1 calc R U . . .
C01R C 1.0220(3) 1.2323(3) 0.73358(15) 0.0501(8) Uani 1 1 d . . . . .
H01Z H 1.110034 1.223227 0.748162 0.060 Uiso 1 1 calc R U . . .
C01T C 0.0288(3) -0.1120(3) -0.17193(15) 0.0486(8) Uani 1 1 d . . . . .
H01T H 0.008865 -0.036792 -0.148476 0.058 Uiso 1 1 calc R U . . .
C01U C -0.0395(4) -0.3007(4) -0.25473(16) 0.0687(13) Uani 1 1 d . . . . .
H01U H -0.106514 -0.356896 -0.287365 0.082 Uiso 1 1 calc R U . . .
C01V C -0.0674(4) -0.1933(4) -0.22008(17) 0.0675(11) Uani 1 1 d . . . . .
H01V H -0.153426 -0.174397 -0.229109 0.081 Uiso 1 1 calc R U . . .
H00X H 0.391(3) 0.085(2) 0.0003(11) 0.016(6) Uiso 1 1 d . . . . .
H00Q H 0.614(3) 0.915(3) 0.5003(13) 0.025(7) Uiso 1 1 d . . . . .
H00B H 0.564(3) 0.184(3) -0.0108(13) 0.024(7) Uiso 1 1 d . . . . .
H01G H 0.440(3) 0.823(3) 0.5140(13) 0.025(7) Uiso 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
C00S S001 C00Y 103.28(11) . . ?
C00R S002 C011 103.36(11) . . ?
C017 S003 C01A 103.81(11) . . ?
C015 S004 C00W 103.76(11) . . ?
O005 C00D C00I 120.2(2) . . ?
O005 C00D C010 120.5(2) . . ?
C010 C00D C00I 119.21(19) . . ?
C00K C00E H00E 119.8 . . ?
C00M C00E H00E 119.8 . . ?
C00M C00E C00K 120.4(2) . . ?
C00L C00F H00F 119.8 . . ?
C00L C00F C00N 120.3(2) . . ?
C00N C00F H00F 119.8 . . ?
O006 C00G C00H 120.1(2) . . ?
O006 C00G C013 120.9(2) . . ?
C013 C00G C00H 118.85(19) . . ?
C00M C00H C00G 117.9(2) . . ?
C00M C00H C00O 119.2(2) . . ?
C00O C00H C00G 122.8(2) . . ?
C00L C00I C00D 118.2(2) . . ?
C00L C00I C00T 119.0(2) . . ?
C00T C00I C00D 122.8(2) . . ?
C00N C00J H00J 119.9 . . ?
C00T C00J H00J 119.9 . . ?
C00T C00J C00N 120.2(2) . . ?
C00E C00K H00K 120.2 . . ?
C00P C00K C00E 119.6(2) . . ?
C00P C00K H00K 120.2 . . ?
C00F C00L C00I 120.3(2) . . ?
C00F C00L H00L 119.8 . . ?
C00I C00L H00L 119.8 . . ?
C00E C00M C00H 120.3(2) . . ?
C00E C00M H00M 119.9 . . ?
C00H C00M H00M 119.9 . . ?
C00F C00N H00N 120.2 . . ?
C00J C00N C00F 119.7(2) . . ?
C00J C00N H00N 120.2 . . ?
C00H C00O H00O 120.0 . . ?
C00P C00O C00H 120.1(2) . . ?
C00P C00O H00O 120.0 . . ?
C00K C00P C00O 120.4(2) . . ?
C00K C00P H00P 119.8 . . ?
C00O C00P H00P 119.8 . . ?
C00R C00Q C00W 112.07(18) . . ?
C00R C00Q C019 114.13(19) . . ?
C00R C00Q H00Q 110.2(17) . . ?
C00W C00Q C019 107.75(18) . . ?
C00W C00Q H00Q 107.2(17) . . ?
C019 C00Q H00Q 105.1(17) . . ?
C00Q C00R S002 117.90(16) . . ?
C010 C00R S002 121.95(18) . . ?
C010 C00R C00Q 120.11(19) . . ?
C00X C00S S001 118.07(16) . . ?
C013 C00S S001 122.09(18) . . ?
C013 C00S C00X 119.74(19) . . ?
C00I C00T H00T 119.8 . . ?
C00J C00T C00I 120.4(2) . . ?
C00J C00T H00T 119.8 . . ?
C01B C00U C019 123.8(2) . . ?
C01E C00U C019 117.1(2) . . ?
C01E C00U C01B 119.1(2) . . ?
O009 C00V C00X 119.3(2) . . ?
O009 C00V C00Z 120.5(2) . . ?
C00Z C00V C00X 120.1(2) . . ?
S004 C00W H00W 107.1 . . ?
C00Q C00W S004 115.88(16) . . ?
C00Q C00W H00W 107.1 . . ?
C012 C00W S004 108.04(16) . . ?
C012 C00W C00Q 111.17(19) . . ?
C012 C00W H00W 107.1 . . ?
C00S C00X C00V 114.14(19) . . ?
C00S C00X C01A 110.11(19) . . ?
C00S C00X H00X 112.2(15) . . ?
C00V C00X H00X 106.5(15) . . ?
C01A C00X C00V 108.47(19) . . ?
C01A C00X H00X 105.0(15) . . ?
S001 C00Y H00A 99.8(16) . . ?
S001 C00Y H00B 108.8(16) . . ?
H00A C00Y H00B 110(2) . . ?
C017 C00Y S001 116.95(17) . . ?
C017 C00Y H00A 108.6(17) . . ?
C017 C00Y H00B 111.6(16) . . ?
C018 C00Z C00V 123.4(2) . . ?
C018 C00Z C01D 118.9(2) . . ?
C01D C00Z C00V 117.6(2) . . ?
C00D C010 H010 118.1 . . ?
C00R C010 C00D 123.9(2) . . ?
C00R C010 H010 118.1 . . ?
S002 C011 H01E 103.6(17) . . ?
S002 C011 H01G 110.9(15) . . ?
H01E C011 H01G 107(2) . . ?
C015 C011 S002 116.65(18) . . ?
C015 C011 H01E 108.8(17) . . ?
C015 C011 H01G 109.0(16) . . ?
O008 C012 C00W 119.2(2) . . ?
O008 C012 C014 120.3(2) . . ?
C014 C012 C00W 120.5(2) . . ?
C00G C013 H013 118.3 . . ?
C00S C013 C00G 123.3(2) . . ?
C00S C013 H013 118.3 . . ?
C01G C014 C012 118.1(2) . . ?
C01L C014 C012 122.7(2) . . ?
C01L C014 C01G 119.1(2) . . ?
S004 C015 H01H 108.1 . . ?
S004 C015 H01J 108.1 . . ?
C011 C015 S004 116.65(17) . . ?
C011 C015 H01H 108.1 . . ?
C011 C015 H01J 108.1 . . ?
H01H C015 H01J 107.3 . . ?
O007 C016 C01A 119.3(2) . . ?
O007 C016 C01C 121.3(2) . . ?
C01C C016 C01A 119.5(2) . . ?
S003 C017 H01A 108.0 . . ?
S003 C017 H01B 108.0 . . ?
C00Y C017 S003 117.15(17) . . ?
C00Y C017 H01A 108.0 . . ?
C00Y C017 H01B 108.0 . . ?
H01A C017 H01B 107.3 . . ?
C00Z C018 H018 119.9 . . ?
C00Z C018 C01F 120.1(2) . . ?
C01F C018 H018 119.9 . . ?
O00A C019 C00Q 119.3(2) . . ?
O00A C019 C00U 120.3(2) . . ?
C00U C019 C00Q 120.3(2) . . ?
S003 C01A H01C 107.0 . . ?
C00X C01A S003 115.50(16) . . ?
C00X C01A H01C 107.0 . . ?
C016 C01A S003 107.74(16) . . ?
C016 C01A C00X 112.07(19) . . ?
C016 C01A H01C 107.0 . . ?
C00U C01B H01L 120.1 . . ?
C00U C01B C01H 119.8(2) . . ?
C01H C01B H01L 120.1 . . ?
C01I C01C C016 118.4(3) . . ?
C01T C01C C016 122.4(3) . . ?
C01T C01C C01I 119.1(3) . . ?
C00Z C01D H01D 119.7 . . ?
C01K C01D C00Z 120.5(3) . . ?
C01K C01D H01D 119.7 . . ?
C00U C01E H01M 119.4 . . ?
C01M C01E C00U 121.2(3) . . ?
C01M C01E H01M 119.4 . . ?
C018 C01F H01F 119.9 . . ?
C01O C01F C018 120.2(3) . . ?
C01O C01F H01F 119.9 . . ?
C014 C01G H01N 119.6 . . ?
C01J C01G C014 120.7(3) . . ?
C01J C01G H01N 119.6 . . ?
C01B C01H H01Q 120.0 . . ?
C01Q C01H C01B 120.0(3) . . ?
C01Q C01H H01Q 120.0 . . ?
C01C C01I H01I 120.4 . . ?
C01C C01I C01P 119.1(4) . . ?
C01P C01I H01I 120.4 . . ?
C01G C01J H01R 120.1 . . ?
C01N C01J C01G 119.8(3) . . ?
C01N C01J H01R 120.1 . . ?
C01D C01K H01K 119.8 . . ?
C01O C01K C01D 120.5(3) . . ?
C01O C01K H01K 119.8 . . ?
C014 C01L H01S 120.3 . . ?
C014 C01L C01R 119.4(3) . . ?
C01R C01L H01S 120.3 . . ?
C01E C01M H01W 120.3 . . ?
C01E C01M C01Q 119.5(3) . . ?
C01Q C01M H01W 120.3 . . ?
C01J C01N H01X 119.6 . . ?
C01J C01N C01R 120.8(3) . . ?
C01R C01N H01X 119.6 . . ?
C01F C01O H01O 120.1 . . ?
C01K C01O C01F 119.9(3) . . ?
C01K C01O H01O 120.1 . . ?
C01I C01P H01P 119.6 . . ?
C01U C01P C01I 120.7(4) . . ?
C01U C01P H01P 119.6 . . ?
C01H C01Q C01M 120.4(3) . . ?
C01H C01Q H01Y 119.8 . . ?
C01M C01Q H01Y 119.8 . . ?
C01L C01R H01Z 119.9 . . ?
C01N C01R C01L 120.2(3) . . ?
C01N C01R H01Z 119.9 . . ?
C01C C01T H01T 119.8 . . ?
C01V C01T C01C 120.5(4) . . ?
C01V C01T H01T 119.8 . . ?
C01P C01U H01U 119.9 . . ?
C01V C01U C01P 120.2(3) . . ?
C01V C01U H01U 119.9 . . ?
C01T C01V H01V 119.8 . . ?
C01U C01V C01T 120.4(4) . . ?
C01U C01V H01V 119.8 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S001 C00S 1.756(2) . ?
S001 C00Y 1.814(2) . ?
S002 C00R 1.756(2) . ?
S002 C011 1.815(3) . ?
S003 C017 1.811(3) . ?
S003 C01A 1.821(2) . ?
S004 C00W 1.819(2) . ?
S004 C015 1.808(3) . ?
O005 C00D 1.233(3) . ?
O006 C00G 1.233(3) . ?
O007 C016 1.222(3) . ?
O008 C012 1.222(3) . ?
O009 C00V 1.222(3) . ?
O00A C019 1.215(3) . ?
C00D C00I 1.497(3) . ?
C00D C010 1.465(3) . ?
C00E H00E 0.9500 . ?
C00E C00K 1.388(3) . ?
C00E C00M 1.388(3) . ?
C00F H00F 0.9500 . ?
C00F C00L 1.382(3) . ?
C00F C00N 1.392(3) . ?
C00G C00H 1.500(3) . ?
C00G C013 1.462(3) . ?
C00H C00M 1.392(3) . ?
C00H C00O 1.398(3) . ?
C00I C00L 1.394(3) . ?
C00I C00T 1.400(3) . ?
C00J H00J 0.9500 . ?
C00J C00N 1.386(3) . ?
C00J C00T 1.383(3) . ?
C00K H00K 0.9500 . ?
C00K C00P 1.386(3) . ?
C00L H00L 0.9500 . ?
C00M H00M 0.9500 . ?
C00N H00N 0.9500 . ?
C00O H00O 0.9500 . ?
C00O C00P 1.389(3) . ?
C00P H00P 0.9500 . ?
C00Q C00R 1.516(3) . ?
C00Q C00W 1.531(3) . ?
C00Q C019 1.541(3) . ?
C00Q H00Q 0.93(3) . ?
C00R C010 1.352(3) . ?
C00S C00X 1.518(3) . ?
C00S C013 1.350(3) . ?
C00T H00T 0.9500 . ?
C00U C019 1.486(4) . ?
C00U C01B 1.394(4) . ?
C00U C01E 1.393(3) . ?
C00V C00X 1.538(3) . ?
C00V C00Z 1.492(4) . ?
C00W H00W 1.0000 . ?
C00W C012 1.525(3) . ?
C00X C01A 1.529(3) . ?
C00X H00X 0.96(3) . ?
C00Y H00A 0.99(3) . ?
C00Y C017 1.533(3) . ?
C00Y H00B 0.99(3) . ?
C00Z C018 1.393(4) . ?
C00Z C01D 1.402(3) . ?
C010 H010 0.9500 . ?
C011 H01E 0.99(3) . ?
C011 C015 1.531(4) . ?
C011 H01G 1.00(3) . ?
C012 C014 1.491(3) . ?
C013 H013 0.9500 . ?
C014 C01G 1.398(4) . ?
C014 C01L 1.395(4) . ?
C015 H01H 0.9900 . ?
C015 H01J 0.9900 . ?
C016 C01A 1.521(3) . ?
C016 C01C 1.492(3) . ?
C017 H01A 0.9900 . ?
C017 H01B 0.9900 . ?
C018 H018 0.9500 . ?
C018 C01F 1.398(4) . ?
C01A H01C 1.0000 . ?
C01B H01L 0.9500 . ?
C01B C01H 1.396(4) . ?
C01C C01I 1.392(4) . ?
C01C C01T 1.390(4) . ?
C01D H01D 0.9500 . ?
C01D C01K 1.382(4) . ?
C01E H01M 0.9500 . ?
C01E C01M 1.376(4) . ?
C01F H01F 0.9500 . ?
C01F C01O 1.387(4) . ?
C01G H01N 0.9500 . ?
C01G C01J 1.382(4) . ?
C01H H01Q 0.9500 . ?
C01H C01Q 1.385(4) . ?
C01I H01I 0.9500 . ?
C01I C01P 1.401(5) . ?
C01J H01R 0.9500 . ?
C01J C01N 1.371(5) . ?
C01K H01K 0.9500 . ?
C01K C01O 1.381(5) . ?
C01L H01S 0.9500 . ?
C01L C01R 1.400(4) . ?
C01M H01W 0.9500 . ?
C01M C01Q 1.386(5) . ?
C01N H01X 0.9500 . ?
C01N C01R 1.375(5) . ?
C01O H01O 0.9500 . ?
C01P H01P 0.9500 . ?
C01P C01U 1.366(6) . ?
C01Q H01Y 0.9500 . ?
C01R H01Z 0.9500 . ?
C01T H01T 0.9500 . ?
C01T C01V 1.382(4) . ?
C01U H01U 0.9500 . ?
C01U C01V 1.365(6) . ?
C01V H01V 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
S001 C00S C00X C00V 148.15(17) . . . . ?
S001 C00S C00X C01A -89.6(2) . . . . ?
S001 C00S C013 C00G 2.9(3) . . . . ?
S001 C00Y C017 S003 -30.3(2) . . . . ?
S002 C00R C010 C00D -0.8(3) . . . . ?
S002 C011 C015 S004 33.9(2) . . . . ?
S004 C00W C012 O008 -98.0(2) . . . . ?
S004 C00W C012 C014 80.8(2) . . . . ?
O005 C00D C00I C00L -14.9(3) . . . . ?
O005 C00D C00I C00T 167.6(2) . . . . ?
O005 C00D C010 C00R 10.8(4) . . . . ?
O006 C00G C00H C00M 17.3(3) . . . . ?
O006 C00G C00H C00O -166.0(2) . . . . ?
O006 C00G C013 C00S -16.1(4) . . . . ?
O007 C016 C01A S003 100.3(2) . . . . ?
O007 C016 C01A C00X -27.9(3) . . . . ?
O007 C016 C01C C01I -8.9(4) . . . . ?
O007 C016 C01C C01T 166.0(3) . . . . ?
O008 C012 C014 C01G 8.3(3) . . . . ?
O008 C012 C014 C01L -167.5(2) . . . . ?
O009 C00V C00X C00S 118.4(2) . . . . ?
O009 C00V C00X C01A -4.7(3) . . . . ?
O009 C00V C00Z C018 -175.4(2) . . . . ?
O009 C00V C00Z C01D 7.0(3) . . . . ?
C00D C00I C00L C00F -175.5(2) . . . . ?
C00D C00I C00T C00J 175.7(2) . . . . ?
C00E C00K C00P C00O -2.3(4) . . . . ?
C00G C00H C00M C00E 175.1(2) . . . . ?
C00G C00H C00O C00P -176.4(2) . . . . ?
C00H C00G C013 C00S 160.2(2) . . . . ?
C00H C00O C00P C00K 1.7(4) . . . . ?
C00I C00D C010 C00R -165.9(2) . . . . ?
C00K C00E C00M C00H 1.2(4) . . . . ?
C00L C00F C00N C00J -2.1(4) . . . . ?
C00L C00I C00T C00J -1.7(3) . . . . ?
C00M C00E C00K C00P 0.8(4) . . . . ?
C00M C00H C00O C00P 0.2(3) . . . . ?
C00N C00F C00L C00I -0.2(4) . . . . ?
C00N C00J C00T C00I -0.5(4) . . . . ?
C00O C00H C00M C00E -1.7(3) . . . . ?
C00Q C00R C010 C00D 176.8(2) . . . . ?
C00Q C00W C012 O008 30.2(3) . . . . ?
C00Q C00W C012 C014 -150.9(2) . . . . ?
C00R S002 C011 C015 -71.30(19) . . . . ?
C00R C00Q C00W S004 -38.2(2) . . . . ?
C00R C00Q C00W C012 -162.08(19) . . . . ?
C00R C00Q C019 O00A -121.3(2) . . . . ?
C00R C00Q C019 C00U 62.4(3) . . . . ?
C00S S001 C00Y C017 68.87(19) . . . . ?
C00S C00X C01A S003 41.8(2) . . . . ?
C00S C00X C01A C016 165.69(19) . . . . ?
C00T C00I C00L C00F 2.1(3) . . . . ?
C00T C00J C00N C00F 2.4(4) . . . . ?
C00U C01B C01H C01Q -0.7(4) . . . . ?
C00U C01E C01M C01Q -0.6(5) . . . . ?
C00V C00X C01A S003 167.36(16) . . . . ?
C00V C00X C01A C016 -68.8(2) . . . . ?
C00V C00Z C018 C01F -178.8(2) . . . . ?
C00V C00Z C01D C01K 179.3(3) . . . . ?
C00W S004 C015 C011 54.5(2) . . . . ?
C00W C00Q C00R S002 86.6(2) . . . . ?
C00W C00Q C00R C010 -91.1(3) . . . . ?
C00W C00Q C019 O00A 3.8(3) . . . . ?
C00W C00Q C019 C00U -172.4(2) . . . . ?
C00W C012 C014 C01G -170.5(2) . . . . ?
C00W C012 C014 C01L 13.7(4) . . . . ?
C00X C00S C013 C00G -173.5(2) . . . . ?
C00X C00V C00Z C018 8.5(3) . . . . ?
C00X C00V C00Z C01D -169.2(2) . . . . ?
C00Y S001 C00S C00X 10.6(2) . . . . ?
C00Y S001 C00S C013 -165.8(2) . . . . ?
C00Z C00V C00X C00S -65.4(3) . . . . ?
C00Z C00V C00X C01A 171.5(2) . . . . ?
C00Z C018 C01F C01O 0.7(4) . . . . ?
C00Z C01D C01K C01O -1.5(5) . . . . ?
C010 C00D C00I C00L 161.8(2) . . . . ?
C010 C00D C00I C00T -15.7(3) . . . . ?
C011 S002 C00R C00Q -9.8(2) . . . . ?
C011 S002 C00R C010 167.9(2) . . . . ?
C012 C014 C01G C01J -174.4(2) . . . . ?
C012 C014 C01L C01R 173.8(3) . . . . ?
C013 C00G C00H C00M -159.1(2) . . . . ?
C013 C00G C00H C00O 17.6(3) . . . . ?
C013 C00S C00X C00V -35.3(3) . . . . ?
C013 C00S C00X C01A 86.9(3) . . . . ?
C014 C01G C01J C01N 0.4(4) . . . . ?
C014 C01L C01R C01N 0.5(5) . . . . ?
C015 S004 C00W C00Q -53.9(2) . . . . ?
C015 S004 C00W C012 71.59(18) . . . . ?
C016 C01C C01I C01P 174.6(2) . . . . ?
C016 C01C C01T C01V -173.3(3) . . . . ?
C017 S003 C01A C00X 51.2(2) . . . . ?
C017 S003 C01A C016 -74.94(18) . . . . ?
C018 C00Z C01D C01K 1.6(4) . . . . ?
C018 C01F C01O C01K -0.6(5) . . . . ?
C019 C00Q C00R S002 -150.55(17) . . . . ?
C019 C00Q C00R C010 31.7(3) . . . . ?
C019 C00Q C00W S004 -164.60(16) . . . . ?
C019 C00Q C00W C012 71.5(2) . . . . ?
C019 C00U C01B C01H -179.8(2) . . . . ?
C019 C00U C01E C01M -179.7(3) . . . . ?
C01A S003 C017 C00Y -56.6(2) . . . . ?
C01A C016 C01C C01I 169.8(2) . . . . ?
C01A C016 C01C C01T -15.3(4) . . . . ?
C01B C00U C019 O00A 177.1(2) . . . . ?
C01B C00U C019 C00Q -6.7(4) . . . . ?
C01B C00U C01E C01M -0.6(4) . . . . ?
C01B C01H C01Q C01M -0.5(5) . . . . ?
C01C C016 C01A S003 -78.5(2) . . . . ?
C01C C016 C01A C00X 153.4(2) . . . . ?
C01C C01I C01P C01U -1.4(4) . . . . ?
C01C C01T C01V C01U -1.0(5) . . . . ?
C01D C00Z C018 C01F -1.2(4) . . . . ?
C01D C01K C01O C01F 1.0(5) . . . . ?
C01E C00U C019 O00A -3.9(4) . . . . ?
C01E C00U C019 C00Q 172.3(2) . . . . ?
C01E C00U C01B C01H 1.2(4) . . . . ?
C01E C01M C01Q C01H 1.1(5) . . . . ?
C01G C014 C01L C01R -2.0(4) . . . . ?
C01G C01J C01N C01R -1.9(4) . . . . ?
C01I C01C C01T C01V 1.6(5) . . . . ?
C01I C01P C01U C01V 2.1(5) . . . . ?
C01J C01N C01R C01L 1.5(5) . . . . ?
C01L C014 C01G C01J 1.6(4) . . . . ?
C01P C01U C01V C01T -0.9(5) . . . . ?
C01T C01C C01I C01P -0.5(4) . . . . ?
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 0.466 0.510 0.746 153.2 53.3 ?
2 0.534 0.490 0.254 153.2 53.2 ?
