#------------------------------------------------------------------------------
#$Date: 2020-06-26 00:42:22 +0300 (Fri, 26 Jun 2020) $
#$Revision: 253450 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/78/4517811.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_4517811
loop_
_publ_author_name
'Hazra, Abhijit'
'Bej, Sourav'
'Mondal, Amita'
'Murmu, Naresh Chandra'
'Banerjee, Priyabrata'
_publ_section_title
;
 Discerning Detection of Mutagenic Biopollutant TNP from Water and Soil
 Samples with Transition Metal-Containing Luminescence Metal--Organic
 Frameworks
;
_journal_name_full               'ACS Omega'
_journal_paper_doi               10.1021/acsomega.0c01194
_journal_year                    2020
_chemical_formula_moiety         'C46 H38 Cd3 N4 O16'
_chemical_formula_sum            'C46 H38 Cd3 N4 O16'
_chemical_formula_weight         1240.00
_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
_audit_creation_date             2019-05-27
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                98.467(4)
_cell_angle_beta                 90.413(4)
_cell_angle_gamma                105.395(4)
_cell_formula_units_Z            1
_cell_length_a                   9.6055(10)
_cell_length_b                   11.5225(12)
_cell_length_c                   14.5832(17)
_cell_measurement_reflns_used    5719
_cell_measurement_temperature    124(2)
_cell_measurement_theta_max      26.91
_cell_measurement_theta_min      2.47
_cell_volume                     1537.4(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      124.59
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0731
_diffrn_reflns_av_unetI/netI     0.0920
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13797
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.468
_exptl_absorpt_coefficient_mu    1.086
_exptl_absorpt_correction_T_max  .891
_exptl_absorpt_correction_T_min  .859
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_description       block
_exptl_crystal_F_000             614
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.002
_refine_diff_density_min         -0.928
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         5390
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0433
_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)+(0.0261P)²+0.9368P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0934
_refine_ls_wR_factor_ref         0.1016
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4046
_reflns_number_total             5390
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ao0c01194_si_003.cif
_cod_data_source_block           mo_pbcmeriadp11_0m_a
_cod_database_code               4517811
_shelxl_version_number           2014-3
_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.
;
_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:
 C00H(H00H), C00I(H00I), C00J(H00J), C00L(H00L), C00M(H00M), C00O(H00O),
 C00P(H00P), C00Q(H00Q), C00R(H00R), C00T(H00T), C00W(H00W), C00X(H00X),
 C00Y(H00Y)
2.b Idealised Me refined as rotating group:
 C00V(H00A,H00B,H00C), C00Z(H00D,H00E,H00F)
;
_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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd01 Cd 0.5000 1.0000 1.0000 0.01672(14) Uani 1 2 d S T P . .
Cd02 Cd 0.28743(3) 0.68135(3) 0.92974(2) 0.01980(12) Uani 1 1 d . . . . .
O003 O 0.3107(3) 0.8549(3) 0.0436(2) 0.0207(7) Uani 1 1 d . . . . .
O004 O 0.6262(4) 0.8620(3) 0.9625(3) 0.0325(9) Uani 1 1 d . . . . .
O005 O 0.5153(3) 0.6625(3) 0.9310(3) 0.0326(9) Uani 1 1 d . . . . .
O006 O 0.2672(4) 0.6779(3) 0.0924(2) 0.0282(8) Uani 1 1 d . . . . .
O007 O 0.3015(4) 0.7657(3) 0.8024(3) 0.0349(9) Uani 1 1 d . . . . .
O008 O 0.4008(4) 0.9628(3) 0.8557(3) 0.0348(9) Uani 1 1 d . . . . .
O2 O 0.2129(4) 0.4811(3) 0.8757(3) 0.0324(9) Uani 1 1 d . . . . .
N00A N 1.0459(4) 0.6899(3) 0.9220(3) 0.0226(9) Uani 1 1 d . . . . .
O1 O 0.1817(5) 1.0171(4) 0.4608(3) 0.0600(14) Uani 1 1 d . . . . .
C00C C 0.7718(5) 0.7291(4) 0.9322(3) 0.0182(10) Uani 1 1 d . . . . .
C00D C 0.6240(5) 0.7523(4) 0.9428(3) 0.0219(11) Uani 1 1 d . . . . .
C00E C 0.2822(5) 0.7893(4) 0.1085(4) 0.0228(11) Uani 1 1 d . . . . .
N1 N 0.2670(5) 0.3026(4) 0.8283(3) 0.0359(11) Uani 1 1 d . . . . .
C00G C 0.2603(5) 0.8487(4) 0.2021(3) 0.0233(11) Uani 1 1 d . . . . .
C00H C 1.0270(5) 0.8032(4) 0.9314(4) 0.0273(12) Uani 1 1 d . . . . .
H00H H 1.1100 0.8706 0.9341 0.033 Uiso 1 1 calc R . . . .
C00I C 0.7898(5) 0.6119(4) 0.9184(3) 0.0230(11) Uani 1 1 d . . . . .
H00I H 0.7079 0.5430 0.9115 0.028 Uiso 1 1 calc R . . . .
C00J C 0.9263(5) 0.5965(4) 0.9148(4) 0.0255(12) Uani 1 1 d . . . . .
H00J H 0.9368 0.5160 0.9068 0.031 Uiso 1 1 calc R . . . .
C00K C 0.3377(5) 0.8773(5) 0.7953(4) 0.0255(12) Uani 1 1 d . . . . .
C00L C 0.8935(5) 0.8255(4) 0.9373(4) 0.0245(11) Uani 1 1 d . . . . .
H00L H 0.8854 0.9067 0.9448 0.029 Uiso 1 1 calc R . . . .
C00M C 0.2439(6) 0.9659(5) 0.2165(4) 0.0328(13) Uani 1 1 d . . . . .
H00M H 0.2510 1.0101 0.1659 0.039 Uiso 1 1 calc R . . . .
C00N C 0.2950(5) 0.9087(4) 0.7039(4) 0.0264(12) Uani 1 1 d . . . . .
C00O C 0.2524(5) 0.7880(4) 0.2780(4) 0.0296(13) Uani 1 1 d . . . . .
H00O H 0.2650 0.7082 0.2696 0.036 Uiso 1 1 calc R . . . .
C00P C 0.3960(6) 0.9879(5) 0.6599(4) 0.0367(14) Uani 1 1 d . . . . .
H00P H 0.4917 1.0208 0.6863 0.044 Uiso 1 1 calc R . . . .
C00Q C 0.3014(5) 0.4188(4) 0.8612(4) 0.0289(12) Uani 1 1 d . . . . .
H00Q H 0.4008 0.4590 0.8752 0.035 Uiso 1 1 calc R . . . .
C00R C 0.2175(7) 1.0193(5) 0.3037(4) 0.0425(16) Uani 1 1 d . . . . .
H00R H 0.2057 1.0995 0.3127 0.051 Uiso 1 1 calc R . . . .
C00S C 0.2196(7) 0.9764(6) 0.5417(4) 0.0431(17) Uani 1 1 d . . . . .
C00T C 0.3575(7) 1.0195(5) 0.5771(4) 0.0434(16) Uani 1 1 d . . . . .
H00T H 0.4279 1.0714 0.5452 0.052 Uiso 1 1 calc R . . . .
C00U C 0.2085(6) 0.9565(6) 0.3764(4) 0.0387(15) Uani 1 1 d . . . . .
C00V C 0.3805(7) 0.2402(6) 0.8099(5) 0.0575(19) Uani 1 1 d . . . . .
H00A H 0.4737 0.2948 0.8351 0.086 Uiso 1 1 calc GR . . . .
H00B H 0.3850 0.2174 0.7428 0.086 Uiso 1 1 calc GR . . . .
H00C H 0.3588 0.1668 0.8395 0.086 Uiso 1 1 calc GR . . . .
C00W C 0.2270(6) 0.8396(5) 0.3650(4) 0.0344(13) Uani 1 1 d . . . . .
H00W H 0.2221 0.7965 0.4162 0.041 Uiso 1 1 calc R . . . .
C00X C 0.1189(7) 0.9009(8) 0.5853(5) 0.066(2) Uani 1 1 d . . . . .
H00X H 0.0218 0.8729 0.5610 0.079 Uiso 1 1 calc R . . . .
C00Y C 0.1586(6) 0.8642(7) 0.6663(4) 0.056(2) Uani 1 1 d . . . . .
H00Y H 0.0893 0.8076 0.6953 0.067 Uiso 1 1 calc R . . . .
C00Z C 0.1203(7) 0.2339(6) 0.8077(6) 0.072(2) Uani 1 1 d . . . . .
H00D H 0.0560 0.2823 0.8335 0.109 Uiso 1 1 calc GR . . . .
H00E H 0.1018 0.1588 0.8350 0.109 Uiso 1 1 calc GR . . . .
H00F H 0.1024 0.2134 0.7402 0.109 Uiso 1 1 calc GR . . . .
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'
Cd Cd -0.8075 1.2024 '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'
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
O003 Cd01 O003 180.00(13) 1_556 2_676 ?
O004 Cd01 O003 91.34(11) 2_677 2_676 ?
O004 Cd01 O003 91.34(11) . 1_556 ?
O004 Cd01 O003 88.66(11) . 2_676 ?
O004 Cd01 O003 88.66(11) 2_677 1_556 ?
O004 Cd01 O004 180.00(10) . 2_677 ?
O008 Cd01 O003 90.22(12) . 1_556 ?
O008 Cd01 O003 89.78(12) . 2_676 ?
O008 Cd01 O003 89.78(12) 2_677 1_556 ?
O008 Cd01 O003 90.22(12) 2_677 2_676 ?
O008 Cd01 O004 88.86(13) . 2_677 ?
O008 Cd01 O004 91.14(13) 2_677 2_677 ?
O008 Cd01 O004 91.14(13) . . ?
O008 Cd01 O004 88.86(13) 2_677 . ?
O008 Cd01 O008 180.0 2_677 . ?
O003 Cd02 O006 55.05(10) 1_556 1_556 ?
O003 Cd02 C00E 28.05(11) 1_556 1_556 ?
O005 Cd02 O003 101.26(12) . 1_556 ?
O005 Cd02 O006 93.41(13) . 1_556 ?
O005 Cd02 N00A 176.54(14) . 1_455 ?
O005 Cd02 C00E 99.52(14) . 1_556 ?
O006 Cd02 C00E 27.06(11) 1_556 1_556 ?
O007 Cd02 O003 100.27(12) . 1_556 ?
O007 Cd02 O005 96.21(13) . . ?
O007 Cd02 O006 154.93(12) . 1_556 ?
O007 Cd02 O2 103.26(13) . . ?
O007 Cd02 N00A 83.39(13) . 1_455 ?
O007 Cd02 C00E 128.02(13) . 1_556 ?
O2 Cd02 O003 153.78(11) . 1_556 ?
O2 Cd02 O005 87.60(12) . . ?
O2 Cd02 O006 100.22(12) . 1_556 ?
O2 Cd02 N00A 89.14(13) . 1_455 ?
O2 Cd02 C00E 126.51(13) . 1_556 ?
N00A Cd02 O003 82.19(13) 1_455 1_556 ?
N00A Cd02 O006 88.33(13) 1_455 1_556 ?
N00A Cd02 C00E 83.37(14) 1_455 1_556 ?
Cd01 O003 Cd02 104.87(12) 1_554 1_554 ?
C00E O003 Cd01 138.4(3) . 1_554 ?
C00E O003 Cd02 91.8(3) . 1_554 ?
C00D O004 Cd01 147.5(3) . . ?
C00D O005 Cd02 122.7(3) . . ?
C00E O006 Cd02 91.8(3) . 1_554 ?
C00K O007 Cd02 128.3(4) . . ?
C00K O008 Cd01 141.2(3) . . ?
C00Q O2 Cd02 121.0(3) . . ?
C00H N00A Cd02 115.5(3) . 1_655 ?
C00J N00A Cd02 127.5(3) . 1_655 ?
C00J N00A C00H 116.9(4) . . ?
C00U O1 C00S 117.2(4) . . ?
C00I C00C C00D 122.1(4) . . ?
C00L C00C C00D 120.0(4) . . ?
C00L C00C C00I 117.9(4) . . ?
O004 C00D O005 127.2(4) . . ?
O004 C00D C00C 114.6(4) . . ?
O005 C00D C00C 118.2(4) . . ?
O003 C00E Cd02 60.1(2) . 1_554 ?
O003 C00E C00G 118.4(4) . . ?
O006 C00E Cd02 61.1(3) . 1_554 ?
O006 C00E O003 121.0(5) . . ?
O006 C00E C00G 120.6(4) . . ?
C00G C00E Cd02 172.5(3) . 1_554 ?
C00Q N1 C00V 120.0(5) . . ?
C00Q N1 C00Z 121.7(5) . . ?
C00Z N1 C00V 118.3(5) . . ?
C00M C00G C00E 121.1(4) . . ?
C00M C00G C00O 117.8(5) . . ?
C00O C00G C00E 121.0(4) . . ?
N00A C00H H00H 118.4 . . ?
N00A C00H C00L 123.2(4) . . ?
C00L C00H H00H 118.4 . . ?
C00C C00I H00I 120.2 . . ?
C00J C00I C00C 119.6(4) . . ?
C00J C00I H00I 120.2 . . ?
N00A C00J C00I 123.0(4) . . ?
N00A C00J H00J 118.5 . . ?
C00I C00J H00J 118.5 . . ?
O007 C00K C00N 115.7(5) . . ?
O008 C00K O007 126.9(5) . . ?
O008 C00K C00N 117.4(4) . . ?
C00C C00L H00L 120.3 . . ?
C00H C00L C00C 119.4(4) . . ?
C00H C00L H00L 120.3 . . ?
C00G C00M H00M 119.5 . . ?
C00R C00M C00G 120.9(5) . . ?
C00R C00M H00M 119.5 . . ?
C00P C00N C00K 119.1(5) . . ?
C00Y C00N C00K 121.4(5) . . ?
C00Y C00N C00P 119.4(5) . . ?
C00G C00O H00O 118.9 . . ?
C00W C00O C00G 122.1(5) . . ?
C00W C00O H00O 118.9 . . ?
C00N C00P H00P 120.1 . . ?
C00N C00P C00T 119.7(6) . . ?
C00T C00P H00P 120.1 . . ?
O2 C00Q N1 124.7(5) . . ?
O2 C00Q H00Q 117.6 . . ?
N1 C00Q H00Q 117.6 . . ?
C00M C00R H00R 120.2 . . ?
C00U C00R C00M 119.7(5) . . ?
C00U C00R H00R 120.2 . . ?
C00T C00S O1 118.5(6) . . ?
C00X C00S O1 120.7(6) . . ?
C00X C00S C00T 120.7(5) . . ?
C00P C00T H00T 120.0 . . ?
C00S C00T C00P 120.0(5) . . ?
C00S C00T H00T 120.0 . . ?
O1 C00U C00W 123.3(5) . . ?
C00R C00U O1 115.6(5) . . ?
C00R C00U C00W 121.1(5) . . ?
N1 C00V H00A 109.5 . . ?
N1 C00V H00B 109.5 . . ?
N1 C00V H00C 109.5 . . ?
H00A C00V H00B 109.5 . . ?
H00A C00V H00C 109.5 . . ?
H00B C00V H00C 109.5 . . ?
C00O C00W C00U 118.3(5) . . ?
C00O C00W H00W 120.8 . . ?
C00U C00W H00W 120.8 . . ?
C00S C00X H00X 120.2 . . ?
C00S C00X C00Y 119.5(6) . . ?
C00Y C00X H00X 120.2 . . ?
C00N C00Y C00X 120.5(6) . . ?
C00N C00Y H00Y 119.7 . . ?
C00X C00Y H00Y 119.7 . . ?
N1 C00Z H00D 109.5 . . ?
N1 C00Z H00E 109.5 . . ?
N1 C00Z H00F 109.5 . . ?
H00D C00Z H00E 109.5 . . ?
H00D C00Z H00F 109.5 . . ?
H00E C00Z H00F 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd01 O003 2.286(3) 2_676 ?
Cd01 O003 2.286(3) 1_556 ?
Cd01 O004 2.253(3) . ?
Cd01 O004 2.253(3) 2_677 ?
Cd01 O008 2.238(4) . ?
Cd01 O008 2.238(4) 2_677 ?
Cd02 O003 2.363(3) 1_556 ?
Cd02 O005 2.256(3) . ?
Cd02 O006 2.387(3) 1_556 ?
Cd02 O007 2.209(3) . ?
Cd02 O2 2.245(3) . ?
Cd02 N00A 2.350(4) 1_455 ?
Cd02 C00E 2.725(5) 1_556 ?
O003 Cd01 2.286(3) 1_554 ?
O003 Cd02 2.363(3) 1_554 ?
O003 C00E 1.282(5) . ?
O004 C00D 1.249(5) . ?
O005 C00D 1.250(6) . ?
O006 Cd02 2.387(3) 1_554 ?
O006 C00E 1.240(5) . ?
O007 C00K 1.259(6) . ?
O008 C00K 1.238(6) . ?
O2 C00Q 1.250(6) . ?
N00A Cd02 2.350(4) 1_655 ?
N00A C00H 1.353(5) . ?
N00A C00J 1.341(6) . ?
O1 C00S 1.411(6) . ?
O1 C00U 1.384(7) . ?
C00C C00D 1.517(6) . ?
C00C C00I 1.392(6) . ?
C00C C00L 1.375(6) . ?
C00E Cd02 2.725(5) 1_554 ?
C00E C00G 1.477(7) . ?
N1 C00Q 1.307(6) . ?
N1 C00V 1.463(7) . ?
N1 C00Z 1.426(7) . ?
C00G C00M 1.386(7) . ?
C00G C00O 1.387(6) . ?
C00H H00H 0.9500 . ?
C00H C00L 1.373(6) . ?
C00I H00I 0.9500 . ?
C00I C00J 1.370(6) . ?
C00J H00J 0.9500 . ?
C00K C00N 1.514(7) . ?
C00L H00L 0.9500 . ?
C00M H00M 0.9500 . ?
C00M C00R 1.385(7) . ?
C00N C00P 1.377(7) . ?
C00N C00Y 1.353(8) . ?
C00O H00O 0.9500 . ?
C00O C00W 1.372(8) . ?
C00P H00P 0.9500 . ?
C00P C00T 1.387(7) . ?
C00Q H00Q 0.9500 . ?
C00R H00R 0.9500 . ?
C00R C00U 1.360(7) . ?
C00S C00T 1.354(9) . ?
C00S C00X 1.350(8) . ?
C00T H00T 0.9500 . ?
C00U C00W 1.391(8) . ?
C00V H00A 0.9800 . ?
C00V H00B 0.9800 . ?
C00V H00C 0.9800 . ?
C00W H00W 0.9500 . ?
C00X H00X 0.9500 . ?
C00X C00Y 1.394(8) . ?
C00Y H00Y 0.9500 . ?
C00Z H00D 0.9800 . ?
C00Z H00E 0.9800 . ?
C00Z H00F 0.9800 . ?
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 -0.050 0.500 0.500 507.2 125.7 ?
