#------------------------------------------------------------------------------
#$Date: 2024-03-04 22:06:26 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290140 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/80/7248062.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_7248062
loop_
_publ_author_name
'Lutz, Nicholas'
'Bicknell, Josephine'
'Loya, Jesus Daniel'
'Reinheimer, Eric W.'
'Campillo-Alvarado, Gonzalo'
_publ_section_title
;
 Channel confinement and separation properties in an adaptive
 supramolecular framework using an adamantane tecton
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              1067
_journal_page_last               1070
_journal_paper_doi               10.1039/D4CE00037D
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C34 H28 Br4, C H Cl3'
_chemical_formula_sum            'C35 H29 Br4 Cl3'
_chemical_formula_weight         875.57
_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             2023-09-18
_audit_creation_method
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_audit_update_record
;
2024-01-15 deposited with the CCDC.	2024-01-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.643(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.7063(12)
_cell_length_b                   7.1729(5)
_cell_length_c                   25.574(2)
_cell_measurement_reflns_used    1774
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      21.2860
_cell_measurement_theta_min      2.4580
_cell_volume                     3360.9(4)
_computing_cell_refinement       'CrysAlisPro 1.171.43.81a (Rigaku OD, 2023)'
_computing_data_collection
'CrysAlisPro system (CCD 42.94a 64-bit (release 21-06-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.81a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_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_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -23.00  71.00   0.50   47.00    --   20.00  54.00-150.00  188
  2  ω    -74.00 -30.00   0.50   47.00    --   20.00  54.00 -60.00   88
  3  ω    -22.00  10.00   0.50   47.00    --   20.00  54.00 -60.00   64
  4  ω     17.00  43.00   0.50   47.00    --   20.00  54.00 -60.00   52
  5  ω     70.00  97.00   0.50   47.00    --   20.00  54.00 -60.00   54
  6  ω      4.00  44.00   0.50   47.00    --   20.00  54.00-180.00   80
  7  ω     72.00  98.00   0.50   47.00    --   20.00  54.00-180.00   52
  8  ω    -72.00  69.00   0.50   47.00    --   20.00  54.00 -90.00  282
  9  ω     -6.00  19.00   0.50   47.00    --   20.00  54.00  60.00   50
 10  ω    -63.00  25.00   0.50   47.00    --   20.00  54.00 -30.00  176
 11  ω    -66.00 -41.50   0.50   47.00    --   20.00  54.00-150.00   49
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0148810000
_diffrn_orient_matrix_UB_12      -0.0078195000
_diffrn_orient_matrix_UB_13      0.0276533000
_diffrn_orient_matrix_UB_21      0.0355592000
_diffrn_orient_matrix_UB_22      -0.0077374000
_diffrn_orient_matrix_UB_23      -0.0055536000
_diffrn_orient_matrix_UB_31      0.0039372000
_diffrn_orient_matrix_UB_32      0.0983743000
_diffrn_orient_matrix_UB_33      0.0018780000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0758
_diffrn_reflns_av_unetI/netI     0.1008
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            11599
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.120
_diffrn_reflns_theta_max         25.120
_diffrn_reflns_theta_min         2.476
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    5.053
_exptl_absorpt_correction_T_max  0.898
_exptl_absorpt_correction_T_min  0.502
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.81a (Rigaku Oxford Diffraction, 2023)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
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    1.730
_exptl_crystal_description       plate
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.194
_exptl_crystal_size_mid          0.135
_exptl_crystal_size_min          0.022
_refine_diff_density_max         1.779
_refine_diff_density_min         -1.347
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         2975
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.1150
_refine_ls_R_factor_gt           0.0672
_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)+(0.0805P)²+30.7269P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1635
_refine_ls_wR_factor_ref         0.1851
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1915
_reflns_number_total             2975
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00037d2.cif
_cod_data_source_block           nl-18cryo2
_cod_depositor_comments
'Adding full bibliography for 7248060--7248064.cif.'
_cod_database_code               7248062
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C140 H116 Br16 Cl12'
_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, All C(H,H) groups
2. Rigid body (RIGU) restrains
 Cl1, Cl2, Cl3, C19
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Others
 Fixed Sof: H15A(0.5) H15B(0.5) H18A(0.5) H18B(0.5) Cl2(0.5) Cl1(0.5) Cl3(0.5)
 C19(0.5) H19(0.5)
4.a Free rotating group:
 Cl2(Cl1,Cl3,C19)
4.b Ternary CH refined with riding coordinates:
 C19(H19)
4.c Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B)
4.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C11(H11), C12(H12)
;
_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 1.780
_oxdiff_exptl_absorpt_empirical_full_min 0.704
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
Br1 Br 0.30133(5) -0.03477(14) 0.51529(4) 0.0372(3) Uani 1 1 d . . . . .
C1 C 0.3465(5) 0.1084(12) 0.5749(3) 0.028(2) Uani 1 1 d . . . . .
Br2 Br 0.72516(5) 1.33357(15) 0.63404(4) 0.0488(4) Uani 1 1 d . . . . .
C2 C 0.4203(5) 0.0944(12) 0.5944(3) 0.029(2) Uani 1 1 d . . . . .
H2 H 0.4483 0.0064 0.5794 0.034 Uiso 1 1 calc R U . . .
C3 C 0.4546(5) 0.2088(12) 0.6363(3) 0.027(2) Uani 1 1 d . . . . .
H3 H 0.5058 0.1997 0.6487 0.033 Uiso 1 1 calc R U . . .
C4 C 0.4142(4) 0.3382(11) 0.6607(3) 0.0212(18) Uani 1 1 d . . . . .
C5 C 0.3394(4) 0.3464(12) 0.6406(3) 0.028(2) Uani 1 1 d . . . . .
H5 H 0.3108 0.4295 0.6568 0.033 Uiso 1 1 calc R U . . .
C6 C 0.3049(5) 0.2375(13) 0.5977(3) 0.030(2) Uani 1 1 d . . . . .
H6 H 0.2540 0.2502 0.5841 0.035 Uiso 1 1 calc R U . . .
C7 C 0.6795(5) 1.1304(13) 0.6628(4) 0.034(2) Uani 1 1 d . . . . .
C8 C 0.6848(4) 1.1162(12) 0.7175(4) 0.027(2) Uani 1 1 d . . . . .
H8 H 0.7142 1.2013 0.7410 0.033 Uiso 1 1 calc R U . . .
C9 C 0.6467(4) 0.9764(12) 0.7375(3) 0.0248(19) Uani 1 1 d . . . . .
H9 H 0.6501 0.9669 0.7749 0.030 Uiso 1 1 calc R U . . .
C10 C 0.6032(4) 0.8478(11) 0.7034(3) 0.0228(19) Uani 1 1 d . . . . .
C11 C 0.6034(4) 0.8599(12) 0.6485(3) 0.029(2) Uani 1 1 d . . . . .
H11 H 0.5778 0.7689 0.6249 0.035 Uiso 1 1 calc R U . . .
C12 C 0.6403(5) 1.0020(14) 0.6278(4) 0.035(2) Uani 1 1 d . . . . .
H12 H 0.6386 1.0107 0.5905 0.042 Uiso 1 1 calc R U . . .
C13 C 0.4553(4) 0.4618(11) 0.7051(3) 0.0217(18) Uani 1 1 d . . . . .
C14 C 0.5535(4) 0.7146(11) 0.7260(3) 0.0214(18) Uani 1 1 d . . . . .
C15 C 0.5000 0.8334(16) 0.7500 0.021(3) Uani 1 2 d S T P . .
H15A H 0.4721 0.9146 0.7218 0.025 Uiso 0.5 1 calc R U P . .
H15B H 0.5279 0.9146 0.7782 0.025 Uiso 0.5 1 calc R U P . .
C16 C 0.5970(4) 0.5873(12) 0.7707(3) 0.0221(18) Uani 1 1 d . . . . .
H16A H 0.6313 0.5082 0.7556 0.027 Uiso 1 1 calc R U . . .
H16B H 0.6261 0.6657 0.7991 0.027 Uiso 1 1 calc R U . . .
C17 C 0.5079(4) 0.5919(11) 0.6824(3) 0.0211(18) Uani 1 1 d . . . . .
H17A H 0.5411 0.5153 0.6655 0.025 Uiso 1 1 calc R U . . .
H17B H 0.4792 0.6728 0.6544 0.025 Uiso 1 1 calc R U . . .
C18 C 0.5000 0.3419(15) 0.7500 0.020(2) Uani 1 2 d S T P . .
H18A H 0.4665 0.2607 0.7651 0.023 Uiso 0.5 1 calc R U P . .
H18B H 0.5335 0.2607 0.7349 0.023 Uiso 0.5 1 calc R U P . .
Cl2 Cl 0.5977(3) 0.5481(13) 0.5217(5) 0.142(4) Uani 0.5 1 d G U P A -1
Cl1 Cl 0.4849(5) 0.2658(10) 0.4868(3) 0.113(3) Uani 0.5 1 d G U P A -1
Cl3 Cl 0.4432(4) 0.6463(14) 0.5098(6) 0.186(5) Uani 0.5 1 d G U P A -1
C19 C 0.5095(4) 0.4675(10) 0.5266(3) 0.140(4) Uani 0.5 1 d G U P A -1
H19 H 0.5112 0.4319 0.5647 0.168 Uiso 0.5 1 calc R U P A -1
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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 1 0.0426
1 2 0 0.0561
-1 0 1 0.0481
0 0 1 0.0015
0 0 -1 0.0202
1 0 0 0.0967
2 -1 0 0.1184
2 0 -1 0.1012
-2 1 -2 0.0598
-1 0 -1 0.0561
-2 -1 -1 0.0413
-2 1 1 0.0614
1 0 2 0.0467
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
C2 C1 Br1 120.4(7) . . ?
C2 C1 C6 119.8(8) . . ?
C6 C1 Br1 119.7(6) . . ?
C1 C2 H2 119.8 . . ?
C1 C2 C3 120.5(8) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.2(7) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 C13 118.4(7) . . ?
C5 C4 C3 116.8(7) . . ?
C5 C4 C13 124.7(7) . . ?
C4 C5 H5 118.7 . . ?
C4 C5 C6 122.6(8) . . ?
C6 C5 H5 118.7 . . ?
C1 C6 H6 120.5 . . ?
C5 C6 C1 119.1(8) . . ?
C5 C6 H6 120.5 . . ?
C8 C7 Br2 119.9(7) . . ?
C8 C7 C12 121.6(8) . . ?
C12 C7 Br2 118.5(7) . . ?
C7 C8 H8 120.4 . . ?
C7 C8 C9 119.2(8) . . ?
C9 C8 H8 120.4 . . ?
C8 C9 H9 119.3 . . ?
C8 C9 C10 121.4(8) . . ?
C10 C9 H9 119.3 . . ?
C9 C10 C14 119.7(7) . . ?
C11 C10 C9 117.3(7) . . ?
C11 C10 C14 122.8(7) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 C10 121.7(9) . . ?
C12 C11 H11 119.2 . . ?
C7 C12 C11 118.6(8) . . ?
C7 C12 H12 120.7 . . ?
C11 C12 H12 120.7 . . ?
C4 C13 C16 111.9(6) . 2_656 ?
C4 C13 C17 109.6(6) . . ?
C4 C13 C18 110.4(7) . . ?
C16 C13 C17 107.5(6) 2_656 . ?
C18 C13 C16 108.5(6) . 2_656 ?
C18 C13 C17 108.9(6) . . ?
C10 C14 C15 107.5(7) . . ?
C10 C14 C16 112.2(6) . . ?
C10 C14 C17 112.0(6) . . ?
C15 C14 C16 108.6(6) . . ?
C15 C14 C17 107.3(6) . . ?
C17 C14 C16 109.2(7) . . ?
C14 C15 C14 112.6(9) . 2_656 ?
C14 C15 H15A 109.1 . . ?
C14 C15 H15A 109.1 2_656 . ?
C14 C15 H15B 109.1 2_656 . ?
C14 C15 H15B 109.1 . . ?
H15A C15 H15B 107.8 . . ?
C13 C16 C14 110.9(6) 2_656 . ?
C13 C16 H16A 109.5 2_656 . ?
C13 C16 H16B 109.5 2_656 . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
C13 C17 H17A 109.2 . . ?
C13 C17 H17B 109.2 . . ?
C14 C17 C13 112.0(6) . . ?
C14 C17 H17A 109.2 . . ?
C14 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
C13 C18 C13 112.1(9) 2_656 . ?
C13 C18 H18A 109.2 2_656 . ?
C13 C18 H18A 109.2 . . ?
C13 C18 H18B 109.2 2_656 . ?
C13 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
Cl2 C19 Cl1 111.2 . . ?
Cl2 C19 Cl3 111.2 . . ?
Cl2 C19 H19 107.7 . . ?
Cl1 C19 Cl3 111.2 . . ?
Cl1 C19 H19 107.7 . . ?
Cl3 C19 H19 107.7 . . ?
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
Br1 C1 1.891(8) . ?
C1 C2 1.373(12) . ?
C1 C6 1.410(12) . ?
Br2 C7 1.910(9) . ?
C2 H2 0.9500 . ?
C2 C3 1.398(11) . ?
C3 H3 0.9500 . ?
C3 C4 1.418(11) . ?
C4 C5 1.390(11) . ?
C4 C13 1.521(11) . ?
C5 H5 0.9500 . ?
C5 C6 1.394(11) . ?
C6 H6 0.9500 . ?
C7 C8 1.385(12) . ?
C7 C12 1.387(13) . ?
C8 H8 0.9500 . ?
C8 C9 1.386(11) . ?
C9 H9 0.9500 . ?
C9 C10 1.409(12) . ?
C10 C11 1.408(11) . ?
C10 C14 1.525(11) . ?
C11 H11 0.9500 . ?
C11 C12 1.393(12) . ?
C12 H12 0.9500 . ?
C13 C16 1.548(10) 2_656 ?
C13 C17 1.552(11) . ?
C13 C18 1.540(10) . ?
C14 C15 1.534(10) . ?
C14 C16 1.558(11) . ?
C14 C17 1.537(11) . ?
C15 C14 1.534(10) 2_656 ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C13 1.548(11) 2_656 ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C13 1.540(10) 2_656 ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
Cl2 C19 1.7757 . ?
Cl1 C19 1.7759 . ?
Cl3 C19 1.7764 . ?
C19 H19 1.0000 . ?
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
Br1 C1 C2 C3 175.9(6) . . . . ?
Br1 C1 C6 C5 -178.0(6) . . . . ?
C1 C2 C3 C4 1.7(14) . . . . ?
Br2 C7 C8 C9 175.0(6) . . . . ?
Br2 C7 C12 C11 -176.3(6) . . . . ?
C2 C1 C6 C5 -1.3(13) . . . . ?
C2 C3 C4 C5 -0.5(12) . . . . ?
C2 C3 C4 C13 -178.4(7) . . . . ?
C3 C4 C5 C6 -1.6(12) . . . . ?
C3 C4 C13 C16 -177.0(7) . . . 2_656 ?
C3 C4 C13 C17 63.9(9) . . . . ?
C3 C4 C13 C18 -56.1(9) . . . . ?
C4 C5 C6 C1 2.5(13) . . . . ?
C4 C13 C17 C14 -177.5(6) . . . . ?
C4 C13 C18 C13 178.0(7) . . . 2_656 ?
C5 C4 C13 C16 5.3(11) . . . 2_656 ?
C5 C4 C13 C17 -113.8(9) . . . . ?
C5 C4 C13 C18 126.3(8) . . . . ?
C6 C1 C2 C3 -0.8(13) . . . . ?
C7 C8 C9 C10 0.4(12) . . . . ?
C8 C7 C12 C11 2.3(13) . . . . ?
C8 C9 C10 C11 3.8(12) . . . . ?
C8 C9 C10 C14 -171.0(7) . . . . ?
C9 C10 C11 C12 -5.1(12) . . . . ?
C9 C10 C14 C15 59.8(9) . . . . ?
C9 C10 C14 C16 -59.5(10) . . . . ?
C9 C10 C14 C17 177.4(7) . . . . ?
C10 C11 C12 C7 2.2(13) . . . . ?
C10 C14 C15 C14 179.7(7) . . . 2_656 ?
C10 C14 C16 C13 176.8(6) . . . 2_656 ?
C10 C14 C17 C13 -177.8(6) . . . . ?
C11 C10 C14 C15 -114.8(8) . . . . ?
C11 C10 C14 C16 125.9(8) . . . . ?
C11 C10 C14 C17 2.8(11) . . . . ?
C12 C7 C8 C9 -3.6(13) . . . . ?
C13 C4 C5 C6 176.1(8) . . . . ?
C14 C10 C11 C12 169.6(7) . . . . ?
C15 C14 C16 C13 58.2(9) . . . 2_656 ?
C15 C14 C17 C13 -60.1(8) . . . . ?
C16 C13 C17 C14 60.7(8) 2_656 . . . ?
C16 C13 C18 C13 -59.1(5) 2_656 . . 2_656 ?
C16 C14 C15 C14 -58.7(5) . . . 2_656 ?
C16 C14 C17 C13 57.3(8) . . . . ?
C17 C13 C18 C13 57.6(5) . . . 2_656 ?
C17 C14 C15 C14 59.1(5) . . . 2_656 ?
C17 C14 C16 C13 -58.5(8) . . . 2_656 ?
C18 C13 C17 C14 -56.7(8) . . . . ?
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
-1.9980 -1.0009 0.9975 0.0057 -0.0688 -0.1045
0.9993 2.0009 0.0116 -0.0005 0.0200 0.2008
-0.9989 -0.0001 1.0027 0.0129 -0.0411 -0.0021
0.0000 0.0007 1.0015 0.0277 -0.0056 0.0020
-0.0000 -0.0007 -1.0015 -0.0277 0.0056 -0.0020
0.9989 0.0008 -0.0012 0.0148 0.0355 0.0040
1.9977 -0.9985 -0.0087 0.0373 0.0788 -0.0904
1.9979 0.0009 -1.0039 0.0020 0.0766 0.0061
-1.9978 0.9970 -1.9943 -0.0927 -0.0677 0.0865
-0.9990 -0.0015 -1.0003 -0.0425 -0.0300 -0.0060
-1.9981 -1.0024 -1.0056 -0.0497 -0.0577 -0.1084
-1.9977 0.9992 1.0103 -0.0096 -0.0844 0.0923
0.9990 0.0022 2.0019 0.0702 0.0244 0.0079
