#------------------------------------------------------------------------------
#$Date: 2025-10-06 09:02:15 +0200 (Mon 06 de Oct de 2025) $
#$Revision: 302429 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/53/1575395.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_1575395
loop_
_publ_author_name
'Li, Hao'
'Amombo Noa, Francoise M.'
'Åhlén, Michelle'
'Cao, Zhejian'
'Andréasson, Joakim'
'Cheung, Ocean'
'Öhrström, Lars'
_publ_section_title
;
 On metal-organic framework isomers, and the SF₆ sorption and
 fluorescence of an In and a Zr MOF with a tritopic linker.
;
_journal_issue                   74
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              14129
_journal_page_last               14132
_journal_paper_doi               10.1039/d5cc02180d
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C18 H11 In O7, 3[C4H9NO], 1[H2O]'
_chemical_formula_sum            'C30 H40 In N3 O11'
_chemical_formula_weight         733.47
_space_group_crystal_system      hexagonal
_space_group_IT_number           190
_space_group_name_Hall           'P -6c -2c'
_space_group_name_H-M_alt        'P -6 2 c'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2025-07-29
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7311)
;
_audit_update_record
;
2025-07-31 deposited with the CCDC.	2025-08-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   29.0141(5)
_cell_length_b                   29.0141(5)
_cell_length_c                   7.21360(10)
_cell_measurement_reflns_used    7072
_cell_measurement_temperature    99.9(9)
_cell_measurement_theta_max      72.5210
_cell_measurement_theta_min      3.0250
_cell_volume                     5258.97(15)
_computing_cell_refinement       'CrysAlisPro 1.171.43.144a (Rigaku OD, 2024)'
_computing_data_collection
'CrysAlisPro system (CCD 42.57a 64-bit (release 20-05-2022))'
_computing_data_reduction        'CrysAlisPro 1.171.43.144a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(9)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -46.00  31.00   0.50   15.95    --  -43.19  60.00 -93.00  154
  2  ω     14.00  87.00   0.50   15.95    --   43.19-116.00  53.00  146
  3  ω   -174.00-103.00   0.50   63.80    -- -104.50 -80.00 -97.00  142
  4  ω   -174.00 -96.00   0.50   63.80    -- -104.50-116.00  53.00  156
  5  ω   -132.00 -89.00   0.50   63.80    -- -104.50 -15.00 120.00   86
  6  ω   -174.00-103.00   0.50   63.80    -- -104.50 -77.00   0.00  142
  7  ω     35.00  79.00   0.50   63.80    --  108.62 -77.00  30.00   88
  8  ω     35.00  63.00   0.50   63.80    --  108.62 -67.00 -82.00   56
  9  ω   -120.00 -29.00   0.50   15.95    --  -43.19 -38.00-180.00  182
 10  ω   -120.00 -29.00   0.50   15.95    --  -43.19 -38.00 -60.00  182
 11  ω   -132.00-107.00   0.50   63.80    -- -104.50 -15.00  30.00   50
;
_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      -0.0344794000
_diffrn_orient_matrix_UB_12      -0.0421786000
_diffrn_orient_matrix_UB_13      -0.1452415000
_diffrn_orient_matrix_UB_21      -0.0290099000
_diffrn_orient_matrix_UB_22      0.0310451000
_diffrn_orient_matrix_UB_23      -0.0430007000
_diffrn_orient_matrix_UB_31      0.0415996000
_diffrn_orient_matrix_UB_32      0.0318628000
_diffrn_orient_matrix_UB_33      -0.1504796000
_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  0.0663
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            20893
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.888
_diffrn_reflns_theta_min         3.046
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.886
_exptl_absorpt_correction_T_max  0.915
_exptl_absorpt_correction_T_min  0.801
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.144a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_description       block
_exptl_crystal_F_000             2268
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.036
_exptl_crystal_size_min          0.022
_refine_diff_density_max         0.603
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.25(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         3721
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0464
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0942P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1299
_refine_ls_wR_factor_ref         0.1404
_reflns_Friedel_coverage         0.834
_reflns_Friedel_fraction_full    0.975
_reflns_Friedel_fraction_max     0.920
_reflns_number_gt                2580
_reflns_number_total             3721
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc02180d4.cif
_cod_data_source_block           221019_11_inbttb_2_auto
_cod_depositor_comments
'Adding full bibliography for 1575390--1575396.cif.'
_cod_original_cell_volume        5259.0(2)
_cod_database_code               1575395
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         C30H150InN4O12
_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   0.881
_shelx_estimated_absorpt_t_min   0.719
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.75(2)
 0.25(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
3. Restrained distances
 C4-C3
 1.35 with sigma of 0.001
4. Rigid body (RIGU) restrains
 C3, C4, C5, C6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O4, C12, C13, C14
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1, C1, C2, C3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: H5A(0.25) H5B(0.25)
6.a Secondary CH2 refined with riding coordinates:
 O5(H5A,H5B)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C5(H5), C10(H10), C11(H11), C14(H14)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 1034 electrons were 
found in a volume of 3233Å³ in 1 void per unit cell. 
This is consistent with the presence of 
3[C4H9NO], 1[H2O] per Asymmetric Unit 
which account for 924 electrons 
per unit cell.
;
_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 1.554
_oxdiff_exptl_absorpt_empirical_full_min 0.679
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x, y, -z+1/2'
'-y, x-y, -z+1/2'
'-x+y, -x, -z+1/2'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'y, x, z+1/2'
'x-y, -y, z+1/2'
'-x, -x+y, 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
In1 In 0.67851(2) 1.000000 0.500000 0.0526(2) Uani 1 2 d S T P . .
O1 O 0.3620(4) 0.7739(3) 0.250000 0.099(3) Uani 1 2 d S T P . .
O2 O 0.59983(18) 0.9472(2) 0.4019(6) 0.0690(14) Uani 1 1 d . . . . .
O3 O 0.75925(18) 1.0512(2) 0.5948(7) 0.0800(17) Uani 1 1 d . . . . .
O4 O 0.9894(3) 1.0913(3) 0.750000 0.086(3) Uani 1 2 d S T P . .
O5 O 0.6989(3) 1.0405(3) 0.250000 0.0655(18) Uani 1 2 d S T P . .
H5A H 0.683472 1.064188 0.250001 0.098 Uiso 0.5 2 calc R U P . .
H5B H 0.738104 1.063900 0.249999 0.098 Uiso 0.5 2 calc R U P . .
C1 C 0.3822(4) 0.7035(3) 0.250000 0.066(3) Uani 1 2 d S T P . .
H1 H 0.418861 0.729894 0.250000 0.079 Uiso 1 2 calc R U P . .
C2 C 0.3493(5) 0.7198(5) 0.250000 0.067(3) Uani 1 2 d S T P . .
C3 C 0.4165(6) 0.8109(6) 0.250000 0.096(4) Uani 1 2 d DS T P . .
C4 C 0.4433(4) 0.8326(5) 0.0912(14) 0.132(4) Uani 1 1 d D . . . .
H4 H 0.425985 0.819235 -0.024286 0.158 Uiso 1 1 calc R U . . .
C5 C 0.4925(3) 0.8715(4) 0.0934(17) 0.098(3) Uani 1 1 d . . . . .
H5 H 0.509863 0.886231 -0.021089 0.118 Uiso 1 1 calc R U . . .
C6 C 0.5192(4) 0.8912(5) 0.250000 0.069(3) Uani 1 2 d S T P . .
C7 C 0.5781(4) 0.9322(4) 0.250000 0.061(2) Uani 1 2 d S T P . .
C8 C 0.7816(4) 1.0567(5) 0.750000 0.070(3) Uani 1 2 d S T P . .
C9 C 0.8376(4) 1.0684(4) 0.750000 0.051(2) Uani 1 2 d S T P . .
C10 C 0.8645(3) 1.0721(4) 0.9292(14) 0.075(2) Uani 1 1 d . . . . .
H10 H 0.848090 1.069139 1.046073 0.090 Uiso 1 1 calc R U . . .
C11 C 0.9172(3) 1.0807(4) 0.9100(12) 0.091(3) Uani 1 1 d . . . . .
H11 H 0.936419 1.084049 1.020565 0.109 Uiso 1 1 calc R U . . .
C12 C 0.9416(4) 1.0843(5) 0.750000 0.058(3) Uani 1 2 d S T P . .
C13 C 0.9905(4) 1.0436(6) 0.750000 0.067(3) Uani 1 2 d S T P . .
C14 C 1.0466(6) 1.0538(6) 0.750000 0.086(5) Uani 1 2 d S T P . .
H14 H 1.076312 1.088902 0.750000 0.103 Uiso 1 2 calc R U P . .
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'
In In 0.0822 5.0449 '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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 1 0 0.0209
2 -1 0 0.0084
-9 14 -3 0.0182
7 6 -4 0.0198
-7 -6 3 0.0302
-12 18 0 0.0169
13 -18 0 0.0037
0 16 0 0.0156
0 -17 0 0.0109
-4 8 4 0.0298
-7 -12 0 0.0139
8 10 -1 0.0114
12 0 3 0.0253
-9 1 -4 0.0175
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
O2 In1 O2 89.4(3) 8_676 . ?
O2 In1 O3 177.6(2) . . ?
O2 In1 O3 93.0(2) . 8_676 ?
O2 In1 O3 177.6(3) 8_676 8_676 ?
O2 In1 O3 93.0(2) 8_676 . ?
O3 In1 O3 84.7(4) . 8_676 ?
O5 In1 O2 89.1(2) 8_676 . ?
O5 In1 O2 91.1(2) . . ?
O5 In1 O2 89.1(2) . 8_676 ?
O5 In1 O2 91.0(2) 8_676 8_676 ?
O5 In1 O3 90.9(2) . 8_676 ?
O5 In1 O3 88.9(3) . . ?
O5 In1 O3 90.9(2) 8_676 . ?
O5 In1 O3 88.9(3) 8_676 8_676 ?
O5 In1 O5 179.7(4) 8_676 . ?
C3 O1 C2 114.6(10) . . ?
C7 O2 In1 136.4(5) . . ?
C8 O3 In1 132.7(6) . . ?
C12 O4 C13 113.4(8) . . ?
In1 O5 In1 121.1(4) 4 . ?
In1 O5 H5A 107.1 . . ?
In1 O5 H5A 107.1 4 . ?
In1 O5 H5B 107.1 4 . ?
In1 O5 H5B 107.1 . . ?
H5A O5 H5B 106.8 . . ?
C2 C1 H1 116.6 . . ?
C2 C1 H1 116.6 3_565 . ?
C2 C1 C2 126.8(12) . 3_565 ?
C1 C2 O1 126.1(11) . . ?
C1 C2 O1 120.7(9) 2_665 . ?
C1 C2 C1 113.2(12) . 2_665 ?
C4 C3 O1 121.6(8) 4 . ?
C4 C3 O1 121.6(8) . . ?
C4 C3 C4 116.1(17) . 4 ?
C3 C4 H4 119.4 . . ?
C5 C4 C3 121.3(14) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 H5 118.9 . . ?
C4 C5 C6 122.2(12) . . ?
C6 C5 H5 118.9 . . ?
C5 C6 C5 116.8(14) . 4 ?
C5 C6 C7 121.6(7) 4 . ?
C5 C6 C7 121.6(7) . . ?
O2 C7 O2 125.9(9) 4 . ?
O2 C7 C6 117.0(5) . . ?
O2 C7 C6 117.0(5) 4 . ?
O3 C8 O3 124.8(10) 4_556 . ?
O3 C8 C9 117.6(5) . . ?
O3 C8 C9 117.6(5) 4_556 . ?
C8 C9 C10 119.4(4) . . ?
C8 C9 C10 119.4(4) . 4_556 ?
C10 C9 C10 121.0(8) 4_556 . ?
C9 C10 H10 123.0 . . ?
C11 C10 C9 113.9(8) . . ?
C11 C10 H10 123.0 . . ?
C10 C11 H11 117.3 . . ?
C12 C11 C10 125.4(8) . . ?
C12 C11 H11 117.3 . . ?
O4 C12 C11 119.8(5) . . ?
O4 C12 C11 119.8(5) . 4_556 ?
C11 C12 C11 120.4(10) . 4_556 ?
O4 C13 C14 111.3(9) . . ?
C14 C13 O4 125.6(12) 2_765 . ?
C14 C13 C14 123.0(15) 2_765 . ?
C13 C14 C13 117.0(15) 3_675 . ?
C13 C14 H14 121.5 . . ?
C13 C14 H14 121.5 3_675 . ?
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
In1 O2 2.136(5) 8_676 ?
In1 O2 2.136(5) . ?
In1 O3 2.164(4) 8_676 ?
In1 O3 2.164(4) . ?
In1 O5 2.071(4) . ?
In1 O5 2.071(4) 8_676 ?
O1 C2 1.421(14) . ?
O1 C3 1.400(17) . ?
O2 C7 1.230(6) . ?
O3 C8 1.263(7) . ?
O4 C12 1.297(12) . ?
O4 C13 1.399(18) . ?
O5 H5A 0.9900 . ?
O5 H5B 0.9900 . ?
C1 H1 0.9500 . ?
C1 C2 1.392(15) 3_565 ?
C1 C2 1.261(14) . ?
C3 C4 1.3499(14) 4 ?
C3 C4 1.3498(14) . ?
C4 H4 0.9500 . ?
C4 C5 1.305(13) . ?
C5 H5 0.9500 . ?
C5 C6 1.326(11) . ?
C6 C7 1.518(15) . ?
C8 C9 1.484(13) . ?
C9 C10 1.485(11) . ?
C9 C10 1.485(11) 4_556 ?
C10 H10 0.9500 . ?
C10 C11 1.429(12) . ?
C11 H11 0.9500 . ?
C11 C12 1.330(11) . ?
C13 C14 1.388(15) 2_765 ?
C13 C14 1.504(17) . ?
C14 H14 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
In1 O2 C7 O2 -2(2) . . . 4 ?
In1 O2 C7 C6 177.9(7) . . . . ?
In1 O3 C8 O3 -33.4(18) . . . 4_556 ?
In1 O3 C8 C9 144.2(7) . . . . ?
O1 C3 C4 C5 171.9(13) . . . . ?
O3 C8 C9 C10 -1.2(15) . . . 4_556 ?
O3 C8 C9 C10 -176.6(9) . . . . ?
O3 C8 C9 C10 1.2(15) 4_556 . . . ?
O3 C8 C9 C10 176.6(9) 4_556 . . 4_556 ?
O4 C13 C14 C13 180.0 . . . 3_675 ?
C2 O1 C3 C4 -94.9(14) . . . 4 ?
C2 O1 C3 C4 94.9(14) . . . . ?
C2 C1 C2 O1 180.0 3_565 . . . ?
C2 C1 C2 C1 0.0 3_565 . . 2_665 ?
C3 O1 C2 C1 0.0 . . . . ?
C3 O1 C2 C1 180.0 . . . 2_665 ?
C3 C4 C5 C6 1(2) . . . . ?
C4 C3 C4 C5 1(3) 4 . . . ?
C4 C5 C6 C5 -4(2) . . . 4 ?
C4 C5 C6 C7 173.0(12) . . . . ?
C5 C6 C7 O2 178.3(11) 4 . . 4 ?
C5 C6 C7 O2 -1.8(18) 4 . . . ?
C5 C6 C7 O2 -178.3(11) . . . . ?
C5 C6 C7 O2 1.8(18) . . . 4 ?
C8 C9 C10 C11 176.8(10) . . . . ?
C9 C10 C11 C12 -1.1(15) . . . . ?
C10 C9 C10 C11 1.4(15) 4_556 . . . ?
C10 C11 C12 O4 -178.8(10) . . . . ?
C10 C11 C12 C11 1(2) . . . 4_556 ?
C12 O4 C13 C14 0.0 . . . 2_765 ?
C12 O4 C13 C14 180.0 . . . . ?
C13 O4 C12 C11 89.9(10) . . . . ?
C13 O4 C12 C11 -89.9(10) . . . 4_556 ?
C14 C13 C14 C13 0.0 2_765 . . 3_675 ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.75(2)
2 0.25(2)
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.9978 1.0001 0.0003 0.0267 0.0890 -0.0513
1.9978 -1.0001 -0.0003 -0.0267 -0.0890 0.0513
-8.5579 13.5405 -3.2142 0.1908 0.8068 0.5591
6.5207 5.9770 -3.5017 0.0317 0.1470 0.9886
-6.8291 -5.7497 3.4811 -0.0276 -0.1301 -0.9911
-12.3183 18.4762 0.1989 -0.3835 0.9224 0.0463
12.8380 -18.2768 -0.3817 0.3837 -0.9234 0.0092
-0.0550 16.3362 -0.0977 -0.6729 0.5130 0.5329
0.3901 -16.5038 -0.0206 0.6857 -0.5228 -0.5065
-4.1453 8.2998 4.2045 -0.8178 0.1971 -0.5407
-6.7991 -11.8109 0.0437 0.7262 -0.1713 -0.6657
7.9967 10.3451 -1.0072 -0.5658 0.1325 0.8138
11.9673 0.1581 3.1575 -0.8779 -0.4780 0.0277
-8.7367 1.0225 -4.0367 0.8444 0.4588 0.2766
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 0.495 0.001 -0.382 3232.6 1034.3 '18 C4H9NO,6 H2O'
