#------------------------------------------------------------------------------
#$Date: 2025-03-04 04:21:27 +0200 (Tue, 04 Mar 2025) $
#$Revision: 297955 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/25/00/7250064.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_7250064
loop_
_publ_author_name
'Fang, Han'
'Han, Jia-Peng'
'Zhang, Bo'
'Liu, Deng-Bo'
'Li, Xing-Wang'
'Li, Jing-Yu'
'He, Yutong'
'Yu, Mei-Hui'
_publ_section_title
;
 A versatile luminescent metal--organic framework for selective detection
 of Fe(iii) cations and Cr(vi) anions
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              1139
_journal_page_last               1145
_journal_paper_doi               10.1039/D4CE01107D
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'C43 H24 Cd2 F4 N6 O8'
_chemical_formula_sum            'C43 H24 Cd2 F4 N6 O8'
_chemical_formula_weight         1053.48
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-11-27
_audit_creation_method
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_audit_update_record
;
2025-01-23 deposited with the CCDC.	2025-01-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.1830(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.9074(4)
_cell_length_b                   17.1592(3)
_cell_length_c                   27.3590(4)
_cell_measurement_reflns_used    50395
_cell_measurement_temperature    300.48(10)
_cell_measurement_theta_max      76.1520
_cell_measurement_theta_min      3.0520
_cell_volume                     12558.4(3)
_computing_cell_refinement       'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      300.48(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     19.00  93.00   0.50    0.10    --   47.86-125.00   0.00  148
  2  ω     23.00  94.00   0.50    0.10    --   47.86-125.00-120.00  142
  3  ω     86.00 112.00   0.50    0.40    --  105.95-125.00 -30.00   52
  4  ω     56.00 112.00   0.50    0.40    --  105.95-125.00   0.00  112
  5  ω     40.00  80.00   0.50    0.40    --  105.95-125.00 -30.00   80
  6  ω     54.00  99.00   0.50    0.40    --  105.95-125.00 -90.00   90
  7  ω     60.00  85.00   0.50    0.40    --  105.95-125.00-120.00   50
  8  ω     79.00 104.00   0.50    0.40    --  105.95 -95.00-180.00   50
  9  ω     39.00 103.00   0.50    0.40    --  105.95-125.00 -60.00  128
 10  ω     56.00  96.00   0.50    0.40    --  105.95 -95.00   0.00   80
 11  ω     36.00  67.00   0.50    0.40    --  105.95-125.00  60.00   62
 12  ω     36.00  88.00   0.50    0.40    --  105.95-125.00 120.00  104
 13  ω    -24.00  65.00   0.50    0.10    --   47.86 -66.00 120.00  178
 14  ω     34.00  59.00   0.50    0.40    --  105.95 -66.00 120.00   50
 15  ω    -26.00  29.00   0.50    0.10    --   47.86 -19.00 -30.00  110
 16  ω     41.00  75.00   0.50    0.40    --  105.95 -61.00 -90.00   68
 17  ω     42.00  68.00   0.50    0.40    --  105.95 -61.00 -30.00   52
 18  ω     93.00 174.00   0.50    0.40    --  105.95  45.00-150.00  162
 19  ω     90.00 178.00   0.50    0.40    --  105.95  61.00-180.00  176
 20  ω     89.00 178.00   0.50    0.40    --  105.95  66.00-104.00  178
 21  ω    136.00 172.00   0.50    0.40    --  105.95 125.00  90.00   72
 22  ω     31.00 108.00   0.50    0.10    --   47.86  66.00-104.00  154
 23  ω    -30.00  11.00   0.50    0.10    --  -47.86  66.00-104.00   82
 24  ω    -22.00   7.00   0.50    0.10    --  -47.86  19.00-150.00   58
 25  ω    -18.00  28.00   0.50    0.10    --  -47.86  19.00-120.00   92
 26  ω      1.00  26.00   0.50    0.10    --  -47.86  19.00  60.00   50
 27  ω    -68.00 -37.00   0.50    0.40    -- -104.50  61.00  60.00   62
 28  ω   -108.00 -57.00   0.50    0.40    -- -104.50 111.00 144.66  102
 29  ω   -123.00 -97.00   0.50    0.40    -- -104.50 140.00  81.81   52
 30  ω   -106.00 -37.00   0.50    0.40    -- -104.50 125.00  90.00  138
 31  ω    -86.00 -49.00   0.50    0.40    -- -104.50 140.00  81.81   74
 32  ω   -124.00 -55.00   0.50    0.40    -- -104.50 142.00  24.49  138
 33  ω   -107.00 -39.00   0.50    0.40    -- -104.50 108.00  29.01  136
 34  ω    -76.00 -42.00   0.50    0.40    -- -104.50  66.00-104.00   68
 35  ω   -162.00-110.00   0.50    0.40    -- -104.50 -15.00 -30.00  104
 36  ω   -156.00 -92.00   0.50    0.40    -- -104.50 -15.00 -60.00  128
 37  ω   -173.00-114.00   0.50    0.40    -- -104.50 -61.00  30.00  118
 38  ω   -117.00 -48.00   0.50    0.10    --  -47.86 -66.00 120.00  138
 39  ω   -171.00 -91.00   0.50    0.40    -- -104.50 -66.00 120.00  160
 40  ω   -174.00 -74.00   0.50    0.40    -- -104.50-125.00  60.00  200
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0165962000
_diffrn_orient_matrix_UB_12      0.0843405000
_diffrn_orient_matrix_UB_13      0.0123827000
_diffrn_orient_matrix_UB_21      0.0541259000
_diffrn_orient_matrix_UB_22      -0.0281944000
_diffrn_orient_matrix_UB_23      0.0131636000
_diffrn_orient_matrix_UB_31      0.0105466000
_diffrn_orient_matrix_UB_32      0.0125393000
_diffrn_orient_matrix_UB_33      -0.0536711000
_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  0.0587
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            87305
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.164
_diffrn_reflns_theta_min         3.060
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.882
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39197
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.101a (Rigaku Oxford Diffraction, 2023)
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    1.114
_exptl_crystal_description       block
_exptl_crystal_F_000             4160
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.120
_refine_diff_density_min         -1.181
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         13062
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0595P)²+19.2207P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1106
_refine_ls_wR_factor_ref         0.1132
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11773
_reflns_number_total             13062
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce01107d2.cif
_cod_data_source_block           nkm-103_auto
_cod_database_code               7250064
_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   0.891
_shelx_estimated_absorpt_t_min   0.650
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00L(H00L), C00S(H00S), C011(H011), C013(H013), C014(H014), C015(H015),
 C016(H016), C017(H017), C018(H018), C01C(H01C), C01D(H01D), C01E(H01E),
 C01F(H01F), C01G(H01G), C01H(H01H), C01I(H01I), C01K(H01K), C01L(H01L),
 C01M(H01M), C01N(H01N), C01P(H01P), C01R(H01R), C01S(H01S), C01T(H01T)
;
_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 1.998
_oxdiff_exptl_absorpt_empirical_full_min 0.346
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
Cd1 Cd 0.86456(2) 0.19909(2) 0.93216(2) 0.04107(7) Uani 1 1 d . . . . .
Cd Cd 0.59505(2) 0.52221(2) 0.61524(2) 0.04023(7) Uani 1 1 d . . . . .
O003 O 0.56087(8) 0.63118(14) 0.57910(9) 0.0530(5) Uani 1 1 d . . . . .
O004 O 0.39997(10) 1.23329(14) 0.50601(9) 0.0568(6) Uani 1 1 d . . . . .
O005 O 0.62722(11) 0.47947(15) 0.54963(8) 0.0603(6) Uani 1 1 d . . . . .
O006 O 0.64769(10) 0.59458(15) 0.51861(8) 0.0578(6) Uani 1 1 d . . . . .
O007 O 0.65497(9) 0.38208(16) 0.14027(8) 0.0564(6) Uani 1 1 d . . . . .
O008 O 0.52503(10) 0.61728(15) 0.64774(9) 0.0600(6) Uani 1 1 d . . . . .
F009 F 0.49647(14) 0.76752(17) 0.67721(9) 0.0946(9) Uani 1 1 d . . . . .
F00A F 0.71938(11) 0.5549(2) 0.45598(10) 0.0977(10) Uani 1 1 d . . . . .
N00B N 0.54578(10) 0.39087(18) 0.88900(10) 0.0525(7) Uani 1 1 d . . . . .
N00C N 0.70765(11) 0.2659(2) 0.90211(10) 0.0570(7) Uani 1 1 d . . . . .
N00D N 0.78135(11) 0.22124(19) 0.93000(11) 0.0567(7) Uani 1 1 d . . . . .
N00E N 0.63240(11) 0.4566(2) 0.68018(10) 0.0571(7) Uani 1 1 d . . . . .
N00F N 0.47322(11) 0.44440(18) 0.89805(11) 0.0551(7) Uani 1 1 d . . . . .
O00G O 0.38222(15) 1.16900(17) 0.43797(10) 0.0840(10) Uani 1 1 d . . . . .
N00H N 0.64900(11) 0.4104(2) 0.75503(10) 0.0619(8) Uani 1 1 d . . . . .
O00I O 0.63267(15) 0.26297(18) 0.15470(10) 0.0836(10) Uani 1 1 d . . . . .
F00J F 0.45902(18) 1.15080(18) 0.57541(13) 0.1346(16) Uani 1 1 d . . . . .
C00K C 0.59084(12) 0.3734(2) 0.86867(11) 0.0478(7) Uani 1 1 d . . . . .
C00L C 0.62694(12) 0.3294(2) 0.89595(11) 0.0493(7) Uani 1 1 d . . . . .
H00L H 0.622254 0.312114 0.927341 0.059 Uiso 1 1 calc R U . . .
C00M C 0.64150(13) 0.3826(2) 0.80291(11) 0.0518(8) Uani 1 1 d . . . . .
C00N C 0.50338(12) 0.7277(2) 0.59582(13) 0.0497(7) Uani 1 1 d . . . . .
C00O C 0.53105(12) 0.6534(2) 0.61015(13) 0.0504(7) Uani 1 1 d . . . . .
F00P F 0.73358(11) 0.3674(3) 0.22888(11) 0.1457(19) Uani 1 1 d . . . . .
C00Q C 0.64047(12) 0.5234(2) 0.51640(11) 0.0471(7) Uani 1 1 d . . . . .
C00R C 0.64664(13) 0.4841(2) 0.46821(11) 0.0485(7) Uani 1 1 d . . . . .
C00S C 0.59797(12) 0.4008(2) 0.82250(12) 0.0536(8) Uani 1 1 d . . . . .
H00S H 0.573657 0.431254 0.804877 0.064 Uiso 1 1 calc R U . . .
C00T C 0.65048(14) 0.3916(2) 0.32230(11) 0.0563(8) Uani 1 1 d . . . . .
C00U C 0.64804(15) 0.3465(2) 0.22344(11) 0.0568(8) Uani 1 1 d . . . . .
C00V C 0.39668(14) 1.1714(2) 0.48295(13) 0.0543(8) Uani 1 1 d . . . . .
C00W C 0.65043(14) 0.4208(2) 0.37375(11) 0.0535(8) Uani 1 1 d . . . . .
C00X C 0.67026(12) 0.3119(2) 0.87511(12) 0.0511(8) Uani 1 1 d . . . . .
C00Y C 0.41144(15) 1.0954(2) 0.50735(13) 0.0572(8) Uani 1 1 d . . . . .
C00Z C 0.68356(13) 0.5037(2) 0.43938(12) 0.0526(8) Uani 1 1 d . . . . .
C010 C 0.45963(14) 0.8708(2) 0.56440(14) 0.0578(8) Uani 1 1 d . . . . .
C011 C 0.75719(13) 0.2729(2) 0.90159(13) 0.0554(8) Uani 1 1 d . . . . .
H011 H 0.772432 0.309844 0.883303 0.067 Uiso 1 1 calc R U . . .
C012 C 0.48888(16) 0.7817(2) 0.62889(13) 0.0600(9) Uani 1 1 d . . . . .
C013 C 0.67812(13) 0.3371(2) 0.82866(12) 0.0541(8) Uani 1 1 d . . . . .
H013 H 0.707164 0.323919 0.814973 0.065 Uiso 1 1 calc R U . . .
C014 C 0.61385(13) 0.4334(2) 0.71931(12) 0.0539(8) Uani 1 1 d . . . . .
H014 H 0.579779 0.432700 0.722431 0.065 Uiso 1 1 calc R U . . .
C015 C 0.47206(17) 0.8154(2) 0.53093(15) 0.0650(10) Uani 1 1 d . . . . .
H015 H 0.465399 0.825257 0.497439 0.078 Uiso 1 1 calc R U . . .
C016 C 0.49410(15) 0.7461(2) 0.54647(14) 0.0597(8) Uani 1 1 d . . . . .
H016 H 0.502996 0.710705 0.523183 0.072 Uiso 1 1 calc R U . . .
C017 C 0.51131(13) 0.4443(2) 0.87298(13) 0.0543(8) Uani 1 1 d . . . . .
H017 H 0.514496 0.477554 0.846674 0.065 Uiso 1 1 calc R U . . .
C018 C 0.68670(14) 0.4731(2) 0.39350(12) 0.0562(8) Uani 1 1 d . . . . .
H018 H 0.712878 0.487192 0.375725 0.067 Uiso 1 1 calc R U . . .
C019 C 0.44062(16) 0.9478(2) 0.54631(15) 0.0625(9) Uani 1 1 d . . . . .
C01A C 0.64576(15) 0.3285(2) 0.16922(11) 0.0566(9) Uani 1 1 d . . . . .
C01B C 0.44106(19) 1.0869(2) 0.55087(15) 0.0709(11) Uani 1 1 d . . . . .
C01C C 0.46825(17) 0.8526(2) 0.61413(15) 0.0652(10) Uani 1 1 d . . . . .
H01C H 0.460075 0.888418 0.637514 0.078 Uiso 1 1 calc R U . . .
C01D C 0.70032(17) 0.2062(3) 0.93367(19) 0.0874(16) Uani 1 1 d . . . . .
H01D H 0.669840 0.187515 0.941823 0.105 Uiso 1 1 calc R U . . .
C01E C 0.61188(16) 0.4297(3) 0.44867(13) 0.0663(11) Uani 1 1 d . . . . .
H01E H 0.586637 0.413991 0.467187 0.080 Uiso 1 1 calc R U . . .
C01F C 0.60604(16) 0.3685(3) 0.29525(13) 0.0665(10) Uani 1 1 d . . . . .
H01F H 0.576475 0.368446 0.309998 0.080 Uiso 1 1 calc R U . . .
C01G C 0.45574(19) 1.0156(3) 0.57044(16) 0.0733(12) Uani 1 1 d . . . . .
H01G H 0.475997 1.013233 0.600173 0.088 Uiso 1 1 calc R U . . .
C01H C 0.60545(18) 0.3456(3) 0.24680(13) 0.0691(11) Uani 1 1 d . . . . .
H01H H 0.575545 0.329232 0.229662 0.083 Uiso 1 1 calc R U . . .
C01I C 0.61376(17) 0.3983(3) 0.40258(13) 0.0695(12) Uani 1 1 d . . . . .
H01I H 0.590056 0.361620 0.390686 0.083 Uiso 1 1 calc R U . . .
C01J C 0.69095(17) 0.3687(4) 0.25070(15) 0.0854(15) Uani 1 1 d . . . . .
C01K C 0.74606(17) 0.1800(3) 0.95051(17) 0.0835(15) Uani 1 1 d . . . . .
H01K H 0.752498 0.139573 0.972932 0.100 Uiso 1 1 calc R U . . .
C01L C 0.69323(17) 0.3903(4) 0.29905(15) 0.0866(16) Uani 1 1 d . . . . .
H01L H 0.723714 0.404121 0.316147 0.104 Uiso 1 1 calc R U . . .
C01M C 0.69475(16) 0.4282(4) 0.73833(17) 0.0852(15) Uani 1 1 d . . . . .
H01M H 0.726418 0.422137 0.755177 0.102 Uiso 1 1 calc R U . . .
C01N C 0.3952(2) 1.0267(2) 0.48414(19) 0.0859(15) Uani 1 1 d . . . . .
H01N H 0.374359 1.029182 0.454763 0.103 Uiso 1 1 calc R U . . .
C01P C 0.4093(2) 0.9547(3) 0.5037(2) 0.0914(17) Uani 1 1 d . . . . .
H01P H 0.397118 0.909794 0.487478 0.110 Uiso 1 1 calc R U . . .
C01R C 0.68319(17) 0.4563(4) 0.69233(17) 0.0874(16) Uani 1 1 d . . . . .
H01R H 0.706435 0.472982 0.671798 0.105 Uiso 1 1 calc R U . . .
C01S C 0.4819(2) 0.3861(4) 0.9304(2) 0.132(3) Uani 1 1 d . . . . .
H01S H 0.460279 0.371314 0.953063 0.158 Uiso 1 1 calc R U . . .
C01T C 0.5261(2) 0.3517(4) 0.9256(2) 0.132(3) Uani 1 1 d . . . . .
H01T H 0.540315 0.309862 0.943631 0.159 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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'
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 Cd1 O004 94.65(9) 4_646 8_566 ?
O003 Cd1 O007 73.98(8) 4_646 7_656 ?
O003 Cd1 O00I 83.73(11) 4_646 7_656 ?
O003 Cd1 C00V 104.00(10) 4_646 8_566 ?
O004 Cd1 O00I 128.51(10) 8_566 7_656 ?
O004 Cd1 C00V 27.05(9) 8_566 8_566 ?
O006 Cd1 O003 82.46(9) 4_646 4_646 ?
O006 Cd1 O004 87.33(9) 4_646 8_566 ?
O006 Cd1 O007 89.92(9) 4_646 7_656 ?
O006 Cd1 O00G 140.14(10) 4_646 8_566 ?
O006 Cd1 O00I 142.49(10) 4_646 7_656 ?
O006 Cd1 C00V 113.51(10) 4_646 8_566 ?
O007 Cd1 O004 168.57(8) 7_656 8_566 ?
O007 Cd1 O00I 52.71(10) 7_656 7_656 ?
O007 Cd1 C00V 156.23(10) 7_656 8_566 ?
N00D Cd1 O003 158.08(11) . 4_646 ?
N00D Cd1 O004 103.84(10) . 8_566 ?
N00D Cd1 O006 86.70(10) . 4_646 ?
N00D Cd1 O007 87.06(10) . 7_656 ?
N00D Cd1 O00G 91.87(14) . 8_566 ?
N00D Cd1 O00I 93.59(12) . 7_656 ?
N00D Cd1 C00V 97.78(12) . 8_566 ?
O00G Cd1 O003 108.63(12) 8_566 4_646 ?
O00G Cd1 O004 54.38(9) 8_566 8_566 ?
O00G Cd1 O007 129.83(9) 8_566 7_656 ?
O00G Cd1 O00I 77.37(10) 8_566 7_656 ?
O00G Cd1 C00V 27.36(10) 8_566 8_566 ?
O00I Cd1 C00V 103.62(11) 7_656 8_566 ?
O003 Cd O007 77.52(9) . 6_566 ?
O003 Cd N00F 97.61(10) . 2_656 ?
O005 Cd O003 95.51(10) . . ?
O005 Cd O007 98.79(9) . 6_566 ?
O005 Cd N00E 107.22(11) . . ?
O005 Cd N00F 93.21(10) . 2_656 ?
N00E Cd O003 152.29(11) . . ?
N00E Cd O007 83.42(11) . 6_566 ?
N00E Cd N00F 96.73(12) . 2_656 ?
N00F Cd O007 167.40(10) 2_656 6_566 ?
Cd O003 Cd1 98.81(8) . 4_656 ?
C00O O003 Cd1 122.5(2) . 4_656 ?
C00O O003 Cd 102.1(2) . . ?
C00V O004 Cd1 89.2(2) . 8_465 ?
C00Q O005 Cd 123.7(2) . . ?
C00Q O006 Cd1 140.4(2) . 4_656 ?
Cd O007 Cd1 94.67(8) 6_565 7_656 ?
C01A O007 Cd1 93.1(2) . 7_656 ?
C01A O007 Cd 121.3(2) . 6_565 ?
C017 N00B C00K 127.2(3) . . ?
C017 N00B C01T 105.5(3) . . ?
C01T N00B C00K 126.9(3) . . ?
C011 N00C C00X 126.5(3) . . ?
C011 N00C C01D 106.5(3) . . ?
C01D N00C C00X 127.0(3) . . ?
C011 N00D Cd1 123.9(3) . . ?
C011 N00D C01K 106.0(3) . . ?
C01K N00D Cd1 129.6(2) . . ?
C014 N00E Cd 129.0(2) . . ?
C014 N00E C01R 105.2(3) . . ?
C01R N00E Cd 122.9(3) . . ?
C017 N00F Cd 126.2(2) . 2_656 ?
C017 N00F C01S 104.9(3) . . ?
C01S N00F Cd 128.7(3) . 2_656 ?
C00V O00G Cd1 94.3(2) . 8_465 ?
C014 N00H C00M 127.4(3) . . ?
C014 N00H C01M 105.9(3) . . ?
C01M N00H C00M 126.3(3) . . ?
C01A O00I Cd1 91.9(2) . 7_656 ?
C00L C00K N00B 118.9(3) . . ?
C00S C00K N00B 119.7(3) . . ?
C00S C00K C00L 121.4(3) . . ?
C00K C00L H00L 121.0 . . ?
C00K C00L C00X 118.0(3) . . ?
C00X C00L H00L 121.0 . . ?
C00S C00M N00H 119.4(3) . . ?
C00S C00M C013 121.2(3) . . ?
C013 C00M N00H 119.4(3) . . ?
C012 C00N C00O 124.4(3) . . ?
C012 C00N C016 116.9(3) . . ?
C016 C00N C00O 118.6(3) . . ?
O003 C00O C00N 113.9(3) . . ?
O008 C00O O003 123.5(3) . . ?
O008 C00O C00N 122.7(3) . . ?
O005 C00Q C00R 115.4(3) . . ?
O006 C00Q O005 127.6(3) . . ?
O006 C00Q C00R 117.0(3) . . ?
C00Z C00R C00Q 123.1(3) . . ?
C00Z C00R C01E 116.3(3) . . ?
C01E C00R C00Q 120.4(3) . . ?
C00K C00S H00S 120.4 . . ?
C00M C00S C00K 119.1(3) . . ?
C00M C00S H00S 120.4 . . ?
C01F C00T C00W 120.5(3) . . ?
C01L C00T C00W 121.8(3) . . ?
C01L C00T C01F 117.6(3) . . ?
C01H C00U C01A 120.5(3) . . ?
C01J C00U C01A 122.6(4) . . ?
C01J C00U C01H 116.8(3) . . ?
O004 C00V Cd1 63.75(19) . 8_465 ?
O004 C00V O00G 121.9(3) . . ?
O004 C00V C00Y 121.4(3) . . ?
O00G C00V Cd1 58.29(19) . 8_465 ?
O00G C00V C00Y 116.7(3) . . ?
C00Y C00V Cd1 174.5(3) . 8_465 ?
C018 C00W C00T 120.7(3) . . ?
C01I C00W C00T 121.2(3) . . ?
C01I C00W C018 118.2(3) . . ?
C00L C00X N00C 119.1(3) . . ?
C013 C00X N00C 118.8(3) . . ?
C013 C00X C00L 122.1(3) . . ?
C01B C00Y C00V 125.6(3) . . ?
C01B C00Y C01N 115.8(4) . . ?
C01N C00Y C00V 118.7(3) . . ?
F00A C00Z C00R 120.1(3) . . ?
F00A C00Z C018 116.5(3) . . ?
C018 C00Z C00R 123.4(3) . . ?
C015 C010 C019 119.3(3) . . ?
C015 C010 C01C 117.8(3) . . ?
C01C C010 C019 122.8(4) . . ?
N00C C011 H011 124.3 . . ?
N00D C011 N00C 111.4(3) . . ?
N00D C011 H011 124.3 . . ?
F009 C012 C00N 120.1(3) . . ?
F009 C012 C01C 117.6(4) . . ?
C01C C012 C00N 122.3(3) . . ?
C00M C013 H013 120.9 . . ?
C00X C013 C00M 118.2(3) . . ?
C00X C013 H013 120.9 . . ?
N00E C014 N00H 112.9(3) . . ?
N00E C014 H014 123.6 . . ?
N00H C014 H014 123.6 . . ?
C010 C015 H015 119.5 . . ?
C016 C015 C010 121.0(4) . . ?
C016 C015 H015 119.5 . . ?
C00N C016 H016 119.2 . . ?
C015 C016 C00N 121.7(4) . . ?
C015 C016 H016 119.2 . . ?
N00B C017 H017 123.6 . . ?
N00F C017 N00B 112.8(3) . . ?
N00F C017 H017 123.6 . . ?
C00W C018 H018 120.2 . . ?
C00Z C018 C00W 119.5(3) . . ?
C00Z C018 H018 120.2 . . ?
C01G C019 C010 121.3(4) . . ?
C01P C019 C010 121.3(4) . . ?
C01P C019 C01G 117.3(4) . . ?
O007 C01A C00U 118.7(3) . . ?
O00I C01A O007 122.3(3) . . ?
O00I C01A C00U 118.9(3) . . ?
F00J C01B C00Y 119.5(4) . . ?
F00J C01B C01G 117.2(4) . . ?
C00Y C01B C01G 123.3(4) . . ?
C010 C01C H01C 119.9 . . ?
C012 C01C C010 120.2(4) . . ?
C012 C01C H01C 119.9 . . ?
N00C C01D H01D 126.9 . . ?
C01K C01D N00C 106.2(4) . . ?
C01K C01D H01D 126.9 . . ?
C00R C01E H01E 119.1 . . ?
C01I C01E C00R 121.8(3) . . ?
C01I C01E H01E 119.1 . . ?
C00T C01F H01F 119.6 . . ?
C01H C01F C00T 120.7(4) . . ?
C01H C01F H01F 119.6 . . ?
C019 C01G H01G 119.8 . . ?
C01B C01G C019 120.5(4) . . ?
C01B C01G H01G 119.8 . . ?
C00U C01H C01F 121.4(4) . . ?
C00U C01H H01H 119.3 . . ?
C01F C01H H01H 119.3 . . ?
C00W C01I H01I 119.6 . . ?
C01E C01I C00W 120.8(3) . . ?
C01E C01I H01I 119.6 . . ?
F00P C01J C00U 117.7(3) . . ?
F00P C01J C01L 118.7(4) . . ?
C00U C01J C01L 123.6(4) . . ?
N00D C01K H01K 125.1 . . ?
C01D C01K N00D 109.9(4) . . ?
C01D C01K H01K 125.1 . . ?
C00T C01L H01L 120.0 . . ?
C01J C01L C00T 120.0(4) . . ?
C01J C01L H01L 120.0 . . ?
N00H C01M H01M 127.4 . . ?
C01R C01M N00H 105.1(4) . . ?
C01R C01M H01M 127.4 . . ?
C00Y C01N H01N 119.3 . . ?
C01P C01N C00Y 121.5(4) . . ?
C01P C01N H01N 119.3 . . ?
C019 C01P C01N 121.6(4) . . ?
C019 C01P H01P 119.2 . . ?
C01N C01P H01P 119.2 . . ?
N00E C01R H01R 124.7 . . ?
C01M C01R N00E 110.5(4) . . ?
C01M C01R H01R 124.7 . . ?
N00F C01S H01S 124.6 . . ?
N00F C01S C01T 110.8(4) . . ?
C01T C01S H01S 124.6 . . ?
N00B C01T H01T 127.1 . . ?
C01S C01T N00B 105.9(4) . . ?
C01S C01T H01T 127.1 . . ?
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
Cd1 O003 2.369(2) 4_646 ?
Cd1 O004 2.433(2) 8_566 ?
Cd1 O006 2.288(2) 4_646 ?
Cd1 O007 2.433(2) 7_656 ?
Cd1 N00D 2.265(3) . ?
Cd1 O00G 2.315(3) 8_566 ?
Cd1 O00I 2.473(3) 7_656 ?
Cd1 C00V 2.713(4) 8_566 ?
Cd O003 2.263(2) . ?
Cd O005 2.201(2) . ?
Cd O007 2.351(2) 6_566 ?
Cd N00E 2.247(3) . ?
Cd N00F 2.268(3) 2_656 ?
O003 C00O 1.288(4) . ?
O004 C00V 1.234(4) . ?
O005 C00Q 1.262(4) . ?
O006 C00Q 1.237(4) . ?
O007 C01A 1.256(5) . ?
O008 C00O 1.226(4) . ?
F009 C012 1.338(4) . ?
F00A C00Z 1.346(4) . ?
N00B C00K 1.419(4) . ?
N00B C017 1.343(4) . ?
N00B C01T 1.359(5) . ?
N00C C00X 1.421(4) . ?
N00C C011 1.340(5) . ?
N00C C01D 1.368(5) . ?
N00D C011 1.305(4) . ?
N00D C01K 1.354(6) . ?
N00E C014 1.292(4) . ?
N00E C01R 1.371(6) . ?
N00F C017 1.293(4) . ?
N00F C01S 1.339(6) . ?
O00G C00V 1.251(4) . ?
N00H C00M 1.429(4) . ?
N00H C014 1.344(4) . ?
N00H C01M 1.392(5) . ?
O00I C01A 1.231(5) . ?
F00J C01B 1.347(5) . ?
C00K C00L 1.383(4) . ?
C00K C00S 1.381(4) . ?
C00L H00L 0.9300 . ?
C00L C00X 1.384(4) . ?
C00M C00S 1.376(5) . ?
C00M C013 1.388(4) . ?
C00N C00O 1.507(5) . ?
C00N C012 1.381(5) . ?
C00N C016 1.383(5) . ?
F00P C01J 1.349(5) . ?
C00Q C00R 1.506(4) . ?
C00R C00Z 1.375(5) . ?
C00R C01E 1.387(5) . ?
C00S H00S 0.9300 . ?
C00T C00W 1.494(4) . ?
C00T C01F 1.395(5) . ?
C00T C01L 1.373(6) . ?
C00U C01A 1.510(4) . ?
C00U C01H 1.371(6) . ?
C00U C01J 1.360(6) . ?
C00V C00Y 1.499(5) . ?
C00W C018 1.392(5) . ?
C00W C01I 1.383(5) . ?
C00X C013 1.380(5) . ?
C00Y C01B 1.367(5) . ?
C00Y C01N 1.386(6) . ?
C00Z C018 1.372(5) . ?
C010 C015 1.385(6) . ?
C010 C019 1.483(5) . ?
C010 C01C 1.391(5) . ?
C011 H011 0.9300 . ?
C012 C01C 1.379(5) . ?
C013 H013 0.9300 . ?
C014 H014 0.9300 . ?
C015 H015 0.9300 . ?
C015 C016 1.376(5) . ?
C016 H016 0.9300 . ?
C017 H017 0.9300 . ?
C018 H018 0.9300 . ?
C019 C01G 1.378(6) . ?
C019 C01P 1.369(6) . ?
C01B C01G 1.376(6) . ?
C01C H01C 0.9300 . ?
C01D H01D 0.9300 . ?
C01D C01K 1.344(6) . ?
C01E H01E 0.9300 . ?
C01E C01I 1.377(5) . ?
C01F H01F 0.9300 . ?
C01F C01H 1.381(5) . ?
C01G H01G 0.9300 . ?
C01H H01H 0.9300 . ?
C01I H01I 0.9300 . ?
C01J C01L 1.369(5) . ?
C01K H01K 0.9300 . ?
C01L H01L 0.9300 . ?
C01M H01M 0.9300 . ?
C01M C01R 1.352(6) . ?
C01N H01N 0.9300 . ?
C01N C01P 1.384(6) . ?
C01P H01P 0.9300 . ?
C01R H01R 0.9300 . ?
C01S H01S 0.9300 . ?
C01S C01T 1.348(6) . ?
C01T H01T 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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 O003 C00O O008 -111.0(3) 4_656 . . . ?
Cd1 O003 C00O C00N 69.9(3) 4_656 . . . ?
Cd1 O004 C00V O00G 4.2(4) 8_465 . . . ?
Cd1 O004 C00V C00Y -177.7(3) 8_465 . . . ?
Cd1 O006 C00Q O005 -11.1(7) 4_656 . . . ?
Cd1 O006 C00Q C00R 167.1(3) 4_656 . . . ?
Cd1 O007 C01A O00I 0.8(4) 7_656 . . . ?
Cd1 O007 C01A C00U -175.7(3) 7_656 . . . ?
Cd1 N00D C011 N00C 170.6(3) . . . . ?
Cd1 N00D C01K C01D -170.1(4) . . . . ?
Cd1 O00G C00V O004 -4.4(4) 8_465 . . . ?
Cd1 O00G C00V C00Y 177.4(3) 8_465 . . . ?
Cd1 O00I C01A O007 -0.8(4) 7_656 . . . ?
Cd1 O00I C01A C00U 175.7(3) 7_656 . . . ?
Cd O003 C00O O008 -2.2(4) . . . . ?
Cd O003 C00O C00N 178.7(2) . . . . ?
Cd O005 C00Q O006 16.0(5) . . . . ?
Cd O005 C00Q C00R -162.1(2) . . . . ?
Cd O007 C01A O00I 98.2(4) 6_565 . . . ?
Cd O007 C01A C00U -78.3(4) 6_565 . . . ?
Cd N00E C014 N00H -166.9(3) . . . . ?
Cd N00E C01R C01M 165.8(4) . . . . ?
Cd N00F C017 N00B -179.1(3) 2_656 . . . ?
Cd N00F C01S C01T 177.4(5) 2_656 . . . ?
O004 C00V C00Y C01B -18.3(7) . . . . ?
O004 C00V C00Y C01N 163.3(5) . . . . ?
O005 C00Q C00R C00Z -142.8(4) . . . . ?
O005 C00Q C00R C01E 42.7(5) . . . . ?
O006 C00Q C00R C00Z 38.8(5) . . . . ?
O006 C00Q C00R C01E -135.6(4) . . . . ?
F009 C012 C01C C010 179.8(4) . . . . ?
F00A C00Z C018 C00W -179.0(4) . . . . ?
N00B C00K C00L C00X 178.9(3) . . . . ?
N00B C00K C00S C00M -179.1(4) . . . . ?
N00C C00X C013 C00M -179.4(4) . . . . ?
N00C C01D C01K N00D -0.5(7) . . . . ?
N00F C01S C01T N00B 0.4(10) . . . . ?
O00G C00V C00Y C01B 159.9(5) . . . . ?
O00G C00V C00Y C01N -18.5(6) . . . . ?
N00H C00M C00S C00K 179.6(4) . . . . ?
N00H C00M C013 C00X 179.1(4) . . . . ?
N00H C01M C01R N00E 0.2(7) . . . . ?
F00J C01B C01G C019 -177.2(5) . . . . ?
C00K N00B C017 N00F 177.4(4) . . . . ?
C00K N00B C01T C01S -176.2(6) . . . . ?
C00K C00L C00X N00C -179.2(4) . . . . ?
C00K C00L C00X C013 0.2(6) . . . . ?
C00L C00K C00S C00M 1.4(6) . . . . ?
C00L C00X C013 C00M 1.3(6) . . . . ?
C00M N00H C014 N00E 179.1(4) . . . . ?
C00M N00H C01M C01R -176.5(5) . . . . ?
C00N C012 C01C C010 2.4(7) . . . . ?
C00O C00N C012 F009 -4.2(6) . . . . ?
C00O C00N C012 C01C 173.1(4) . . . . ?
C00O C00N C016 C015 -175.5(4) . . . . ?
F00P C01J C01L C00T -179.5(6) . . . . ?
C00Q C00R C00Z F00A 6.7(6) . . . . ?
C00Q C00R C00Z C018 -174.0(4) . . . . ?
C00Q C00R C01E C01I 173.6(4) . . . . ?
C00R C00Z C018 C00W 1.7(6) . . . . ?
C00R C01E C01I C00W -0.6(8) . . . . ?
C00S C00K C00L C00X -1.5(6) . . . . ?
C00S C00M C013 C00X -1.5(6) . . . . ?
C00T C00W C018 C00Z 174.9(4) . . . . ?
C00T C00W C01I C01E -175.3(4) . . . . ?
C00T C01F C01H C00U -1.5(7) . . . . ?
C00U C01J C01L C00T -1.1(10) . . . . ?
C00V C00Y C01B F00J 0.6(8) . . . . ?
C00V C00Y C01B C01G -176.4(4) . . . . ?
C00V C00Y C01N C01P 177.2(5) . . . . ?
C00W C00T C01F C01H 176.4(4) . . . . ?
C00W C00T C01L C01J -175.1(5) . . . . ?
C00X N00C C011 N00D -179.2(4) . . . . ?
C00X N00C C01D C01K 179.9(4) . . . . ?
C00Y C01B C01G C019 -0.2(8) . . . . ?
C00Y C01N C01P C019 -1.3(10) . . . . ?
C00Z C00R C01E C01I -1.2(7) . . . . ?
C010 C015 C016 C00N 2.0(6) . . . . ?
C010 C019 C01G C01B 174.4(4) . . . . ?
C010 C019 C01P C01N -173.8(5) . . . . ?
C011 N00C C00X C00L -145.4(4) . . . . ?
C011 N00C C00X C013 35.2(6) . . . . ?
C011 N00C C01D C01K -0.2(6) . . . . ?
C011 N00D C01K C01D 1.1(6) . . . . ?
C012 C00N C00O O003 -148.4(3) . . . . ?
C012 C00N C00O O008 32.4(5) . . . . ?
C012 C00N C016 C015 0.8(6) . . . . ?
C013 C00M C00S C00K 0.2(6) . . . . ?
C014 N00E C01R C01M 3.6(6) . . . . ?
C014 N00H C00M C00S -21.5(7) . . . . ?
C014 N00H C00M C013 158.0(4) . . . . ?
C014 N00H C01M C01R -3.7(6) . . . . ?
C015 C010 C019 C01G -139.0(5) . . . . ?
C015 C010 C019 C01P 37.8(7) . . . . ?
C015 C010 C01C C012 0.5(6) . . . . ?
C016 C00N C00O O003 27.7(4) . . . . ?
C016 C00N C00O O008 -151.5(3) . . . . ?
C016 C00N C012 F009 179.6(4) . . . . ?
C016 C00N C012 C01C -3.0(6) . . . . ?
C017 N00B C00K C00L 165.8(4) . . . . ?
C017 N00B C00K C00S -13.8(6) . . . . ?
C017 N00B C01T C01S -2.2(8) . . . . ?
C017 N00F C01S C01T 1.5(9) . . . . ?
C018 C00W C01I C01E 2.9(7) . . . . ?
C019 C010 C015 C016 173.9(4) . . . . ?
C019 C010 C01C C012 -176.0(4) . . . . ?
C01A C00U C01H C01F -174.3(4) . . . . ?
C01A C00U C01J F00P -6.2(8) . . . . ?
C01A C00U C01J C01L 175.5(5) . . . . ?
C01B C00Y C01N C01P -1.3(8) . . . . ?
C01C C010 C015 C016 -2.6(6) . . . . ?
C01C C010 C019 C01G 37.4(6) . . . . ?
C01C C010 C019 C01P -145.8(5) . . . . ?
C01D N00C C00X C00L 34.5(7) . . . . ?
C01D N00C C00X C013 -144.9(5) . . . . ?
C01D N00C C011 N00D 0.9(5) . . . . ?
C01E C00R C00Z F00A -178.7(4) . . . . ?
C01E C00R C00Z C018 0.7(6) . . . . ?
C01F C00T C00W C018 -152.3(4) . . . . ?
C01F C00T C00W C01I 25.9(6) . . . . ?
C01F C00T C01L C01J 1.6(8) . . . . ?
C01G C019 C01P C01N 3.2(9) . . . . ?
C01H C00U C01A O007 112.6(5) . . . . ?
C01H C00U C01A O00I -64.0(5) . . . . ?
C01H C00U C01J F00P 177.7(5) . . . . ?
C01H C00U C01J C01L -0.6(9) . . . . ?
C01I C00W C018 C00Z -3.4(6) . . . . ?
C01J C00U C01A O007 -63.4(6) . . . . ?
C01J C00U C01A O00I 120.0(5) . . . . ?
C01J C00U C01H C01F 1.9(7) . . . . ?
C01K N00D C011 N00C -1.2(5) . . . . ?
C01L C00T C00W C018 24.2(7) . . . . ?
C01L C00T C00W C01I -157.5(5) . . . . ?
C01L C00T C01F C01H -0.3(7) . . . . ?
C01M N00H C00M C00S 149.8(5) . . . . ?
C01M N00H C00M C013 -30.7(7) . . . . ?
C01M N00H C014 N00E 6.4(5) . . . . ?
C01N C00Y C01B F00J 179.0(5) . . . . ?
C01N C00Y C01B C01G 2.1(8) . . . . ?
C01P C019 C01G C01B -2.5(8) . . . . ?
C01R N00E C014 N00H -6.2(5) . . . . ?
C01S N00F C017 N00B -3.0(6) . . . . ?
C01T N00B C00K C00L -21.4(7) . . . . ?
C01T N00B C00K C00S 159.0(6) . . . . ?
C01T N00B C017 N00F 3.4(6) . . . . ?
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 0.000 0.000 22.6 0.0 ?
2 -0.730 -0.755 -0.272 5736.9 923.9 ?
3 0.000 0.000 0.500 22.6 0.0 ?
4 0.500 0.500 0.500 22.6 0.0 ?
5 0.500 0.500 0.000 22.6 0.0 ?
