#------------------------------------------------------------------------------
#$Date: 2025-11-29 18:37:58 +0100 (Sat 29 de Nov de 2025) $
#$Revision: 303524 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/49/7134917.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_7134917
loop_
_publ_author_name
'Dahmani, Houari'
'Poulin, Louis-Philippe'
'Fecteau, Charles-Émile'
'Harter, Lara'
'Johnson, Paul Andrew'
'Bélanger-Chabot, Guillaume'
_publ_section_title
;
 Nitro and nitritosilanes: do they and can they exist?
;
_journal_issue                   81
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              15814
_journal_page_last               15817
_journal_paper_doi               10.1039/d5cc03923a
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C18 H15 Cl0.15 N0.85 O1.699 Si'
_chemical_formula_sum            'C18 H15 Cl0.15 N0.85 O1.7 Si'
_chemical_formula_weight         303.80
_chemical_properties_physical    Air-sensitive,Moisture-sensitive,Heat-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-05-28
_audit_creation_method
;
Olex2 1.5
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7224)
;
_audit_update_record
;
2025-07-02 deposited with the CCDC.	2025-08-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.888(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4177(7)
_cell_length_b                   18.4095(11)
_cell_length_c                   9.9867(7)
_cell_measurement_reflns_used    2978
_cell_measurement_temperature    298.15
_cell_measurement_theta_max      26.4760
_cell_measurement_theta_min      2.2190
_cell_volume                     1656.8(2)
_computing_cell_refinement       'CrysAlisPro 1.171.43.125a (Rigaku OD, 2024)'
_computing_data_collection
'CrysAlisPro system (CCD 43.141a 64-bit (release 04-10-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.125a (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  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298.15
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     42.00  98.00   0.50   10.00    --   20.00  54.00-180.00  112
  2  ω    -70.00  54.00   0.50   10.00    --   20.00  54.00  90.00  248
  3  ω     82.00 109.00   0.50   10.00    --   20.00  54.00  90.00   54
  4  ω    -64.00 -39.00   0.50   10.00    --   20.00  54.00 120.00   50
  5  ω    -28.00 101.00   0.50   10.00    --   20.00  54.00 120.00  258
  6  ω     29.00  54.00   0.50   10.00    --   20.00  54.00-120.00   50
  7  ω     82.00 108.00   0.50   10.00    --   20.00  54.00-120.00   52
  8  ω    -72.00  28.00   0.50   10.00    --   20.00  54.00  60.00  200
  9  ω     85.00 110.00   0.50   10.00    --   20.00  54.00  60.00   50
 10  ω    -69.00 -27.00   0.50   10.00    --   20.00  54.00-150.00   84
 11  ω    -71.00 -18.00   0.50   10.00    --   20.00  54.00-180.00  106
;
_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      0.0538147000
_diffrn_orient_matrix_UB_12      0.0280299000
_diffrn_orient_matrix_UB_13      0.0190836000
_diffrn_orient_matrix_UB_21      -0.0570926000
_diffrn_orient_matrix_UB_22      0.0264333000
_diffrn_orient_matrix_UB_23      -0.0189535000
_diffrn_orient_matrix_UB_31      -0.0060496000
_diffrn_orient_matrix_UB_32      -0.0005338000
_diffrn_orient_matrix_UB_33      0.0691702000
_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  0.0607
_diffrn_reflns_av_unetI/netI     0.0757
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            14783
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_min         2.213
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.169
_exptl_absorpt_correction_T_max  0.968
_exptl_absorpt_correction_T_min  0.944
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.125a (Rigaku Oxford Diffraction, 2024)
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    1.218
_exptl_crystal_description       block
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.164
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         3357
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.1174
_refine_ls_R_factor_gt           0.0546
_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)+(0.0569P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1111
_refine_ls_wR_factor_ref         0.1305
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1899
_reflns_number_total             3357
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc03923a2.cif
_cod_data_source_block           hd14-22_full2_refinz
_cod_depositor_comments          'Adding full bibliography for 7134917.cif.'
_cod_original_formula_sum        'C18 H15 Cl0.15 N0.85 O1.70 Si'
_cod_database_code               7134917
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         Si(C6H5)3(ONO)0.8Cl0.2
_chemical_oxdiff_usercomment     'large prism'
_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.
;
_cell_oxdiff_angle_alpha         89.923(4)
_cell_oxdiff_angle_beta          106.826(6)
_cell_oxdiff_angle_gamma         90.068(5)
_cell_oxdiff_length_a            9.4169(7)
_cell_oxdiff_length_b            18.4083(8)
_cell_oxdiff_length_c            9.9849(6)
_cell_oxdiff_measurement_reflns_used 2978
_cell_oxdiff_volume              1656.78(18)
_shelx_estimated_absorpt_t_max   0.959
_shelx_estimated_absorpt_t_min   0.923
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Sof(Cl1)=1-FVAR(1)
 Sof(O1)=Sof(N1)=Sof(O2)=FVAR(1)
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C8(H8), C9(H9)
;
_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 1.918
_oxdiff_exptl_absorpt_empirical_full_min 0.719
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
O1 O 0.5924(5) 0.4095(3) 0.3539(6) 0.0565(10) Uani 0.850(7) 1 d . . P A 1
N1 N 0.7369(8) 0.4290(2) 0.3553(4) 0.0935(14) Uani 0.850(7) 1 d . . P A 1
O2 O 0.7382(3) 0.46869(18) 0.2655(4) 0.1224(16) Uani 0.850(7) 1 d . . P A 1
Cl1 Cl 0.6410(12) 0.4233(7) 0.3369(15) 0.071(4) Uani 0.150(7) 1 d . . P A 2
Si01 Si 0.58483(8) 0.34951(4) 0.48046(7) 0.0461(2) Uani 1 1 d . . . . .
C1 C 0.6749(3) 0.26330(13) 0.4528(2) 0.0437(6) Uani 1 1 d . . . . .
C2 C 0.7434(3) 0.21769(14) 0.5643(3) 0.0561(7) Uani 1 1 d . . . . .
H2 H 0.7469 0.2316 0.6547 0.067 Uiso 1 1 calc R U . . .
C3 C 0.8062(3) 0.15255(14) 0.5438(3) 0.0612(7) Uani 1 1 d . . . . .
H3 H 0.8507 0.1229 0.6199 0.073 Uiso 1 1 calc R U . . .
C4 C 0.8032(3) 0.13153(15) 0.4118(3) 0.0577(7) Uani 1 1 d . . . . .
H4 H 0.8467 0.0879 0.3979 0.069 Uiso 1 1 calc R U . . .
C5 C 0.7358(3) 0.17509(15) 0.2994(3) 0.0620(8) Uani 1 1 d . . . . .
H5 H 0.7329 0.1606 0.2095 0.074 Uiso 1 1 calc R U . . .
C7 C 0.3816(3) 0.33975(13) 0.4467(2) 0.0465(6) Uani 1 1 d . . . . .
C6 C 0.6725(3) 0.24021(14) 0.3198(3) 0.0537(7) Uani 1 1 d . . . . .
H6 H 0.6273 0.2692 0.2429 0.064 Uiso 1 1 calc R U . . .
C10 C 0.0756(4) 0.3221(2) 0.3949(3) 0.0828(10) Uani 1 1 d . . . . .
H10 H -0.0263 0.3165 0.3776 0.099 Uiso 1 1 calc R U . . .
C11 C 0.1676(4) 0.26431(19) 0.4340(3) 0.0753(9) Uani 1 1 d . . . . .
H11 H 0.1283 0.2188 0.4430 0.090 Uiso 1 1 calc R U . . .
C12 C 0.3194(3) 0.27229(15) 0.4606(3) 0.0588(7) Uani 1 1 d . . . . .
H12 H 0.3810 0.2322 0.4881 0.071 Uiso 1 1 calc R U . . .
C13 C 0.6763(3) 0.38842(12) 0.6561(2) 0.0461(6) Uani 1 1 d . . . . .
C14 C 0.8299(3) 0.38951(15) 0.7116(3) 0.0656(8) Uani 1 1 d . . . . .
H14 H 0.8881 0.3710 0.6587 0.079 Uiso 1 1 calc R U . . .
C15 C 0.8986(3) 0.41724(16) 0.8427(3) 0.0768(9) Uani 1 1 d . . . . .
H15 H 1.0015 0.4169 0.8775 0.092 Uiso 1 1 calc R U . . .
C16 C 0.8141(4) 0.44538(16) 0.9216(3) 0.0778(9) Uani 1 1 d . . . . .
H16 H 0.8597 0.4643 1.0101 0.093 Uiso 1 1 calc R U . . .
C17 C 0.6624(4) 0.44554(15) 0.8696(3) 0.0757(9) Uani 1 1 d . . . . .
H17 H 0.6052 0.4648 0.9228 0.091 Uiso 1 1 calc R U . . .
C18 C 0.5942(3) 0.41721(14) 0.7385(3) 0.0589(7) Uani 1 1 d . . . . .
H18 H 0.4912 0.4174 0.7049 0.071 Uiso 1 1 calc R U . . .
C8 C 0.2841(3) 0.39800(16) 0.4064(3) 0.0648(8) Uani 1 1 d . . . . .
H8 H 0.3215 0.4438 0.3965 0.078 Uiso 1 1 calc R U . . .
C9 C 0.1339(4) 0.3890(2) 0.3810(3) 0.0860(10) Uani 1 1 d . . . . .
H9 H 0.0710 0.4287 0.3541 0.103 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 0.0033 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'
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'
Si Si 0.0817 0.0704 '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
-1 2 0 0.2219
1 -2 0 0.2282
2 -1 -2 0.1687
-2 1 2 0.1497
-1 1 0 0.2237
-2 2 -1 0.2242
-1 2 -2 0.1945
1 0 -2 0.1684
0 0 -1 0.1678
-2 1 -2 0.2135
0 0 1 0.1546
-1 0 2 0.1353
-2 0 1 0.1643
1 0 -1 0.1608
1 1 0 0.2222
-1 -1 0 0.1973
-2 -2 1 0.1596
0 1 2 0.1657
2 2 -1 0.1963
1 2 0 0.2176
-1 -2 0 0.1818
-1 -1 2 0.1314
1 2 -1 0.1397
0 1 1 0.1982
-1 -2 1 0.1453
0 -1 -1 0.2081
0 -2 -1 0.2090
1 2 -2 0.1117
0 2 1 0.2322
-1 -2 2 0.1381
0 -1 0 0.1395
0 1 0 0.2201
0 -1 2 0.1338
1 -2 1 0.1879
0 1 -2 0.1470
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
N1 O1 Si01 114.2(4) . . ?
O2 N1 O1 112.5(5) . . ?
O1 Si01 C1 109.00(19) . . ?
O1 Si01 C7 101.08(17) . . ?
O1 Si01 C13 110.1(2) . . ?
C1 Si01 Cl1 103.3(3) . . ?
C1 Si01 C13 111.31(11) . . ?
C7 Si01 Cl1 112.4(3) . . ?
C7 Si01 C1 112.46(11) . . ?
C7 Si01 C13 112.35(11) . . ?
C13 Si01 Cl1 104.5(4) . . ?
C2 C1 Si01 121.40(18) . . ?
C6 C1 Si01 121.51(19) . . ?
C6 C1 C2 117.1(2) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 C1 121.6(2) . . ?
C3 C2 H2 119.2 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0(2) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.8(2) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.2(2) . . ?
C6 C5 H5 119.9 . . ?
C12 C7 Si01 120.56(19) . . ?
C8 C7 Si01 122.5(2) . . ?
C8 C7 C12 117.0(2) . . ?
C1 C6 H6 119.4 . . ?
C5 C6 C1 121.3(2) . . ?
C5 C6 H6 119.4 . . ?
C11 C10 H10 120.3 . . ?
C11 C10 C9 119.5(3) . . ?
C9 C10 H10 120.3 . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.7(3) . . ?
C12 C11 H11 119.7 . . ?
C7 C12 H12 119.5 . . ?
C11 C12 C7 121.0(3) . . ?
C11 C12 H12 119.5 . . ?
C14 C13 Si01 121.66(19) . . ?
C18 C13 Si01 121.45(19) . . ?
C18 C13 C14 116.9(2) . . ?
C13 C14 H14 119.0 . . ?
C15 C14 C13 122.0(3) . . ?
C15 C14 H14 119.0 . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.7(3) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.8(3) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.3(3) . . ?
C18 C17 H17 119.8 . . ?
C13 C18 H18 119.3 . . ?
C17 C18 C13 121.3(3) . . ?
C17 C18 H18 119.3 . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.2(3) . . ?
C9 C8 H8 119.4 . . ?
C10 C9 C8 120.7(3) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
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
O1 N1 1.404(8) . ?
O1 Si01 1.695(5) . ?
N1 O2 1.160(4) . ?
Cl1 Si01 2.149(11) . ?
Si01 C1 1.858(2) . ?
Si01 C7 1.853(3) . ?
Si01 C13 1.859(2) . ?
C1 C2 1.395(3) . ?
C1 C6 1.389(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.378(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.367(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.375(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.380(3) . ?
C7 C12 1.397(3) . ?
C7 C8 1.393(3) . ?
C6 H6 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.357(4) . ?
C10 C9 1.372(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.384(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.391(3) . ?
C13 C18 1.388(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.378(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.373(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.371(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.382(3) . ?
C18 H18 0.9300 . ?
C8 H8 0.9300 . ?
C8 C9 1.373(4) . ?
C9 H9 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
O1 Si01 C1 C2 151.3(3) . . . . ?
O1 Si01 C1 C6 -30.9(3) . . . . ?
O1 Si01 C7 C12 141.9(3) . . . . ?
O1 Si01 C7 C8 -37.9(3) . . . . ?
O1 Si01 C13 C14 -78.7(3) . . . . ?
O1 Si01 C13 C18 101.9(3) . . . . ?
N1 O1 Si01 C1 -62.6(5) . . . . ?
N1 O1 Si01 C7 178.7(4) . . . . ?
N1 O1 Si01 C13 59.8(5) . . . . ?
Cl1 Si01 C1 C2 141.2(4) . . . . ?
Cl1 Si01 C1 C6 -41.1(4) . . . . ?
Cl1 Si01 C7 C12 141.8(4) . . . . ?
Cl1 Si01 C7 C8 -38.0(5) . . . . ?
Cl1 Si01 C13 C14 -68.4(4) . . . . ?
Cl1 Si01 C13 C18 112.2(4) . . . . ?
Si01 O1 N1 O2 178.3(3) . . . . ?
Si01 C1 C2 C3 177.89(19) . . . . ?
Si01 C1 C6 C5 -178.10(19) . . . . ?
Si01 C7 C12 C11 -179.2(2) . . . . ?
Si01 C7 C8 C9 179.5(2) . . . . ?
Si01 C13 C14 C15 -179.0(2) . . . . ?
Si01 C13 C18 C17 179.4(2) . . . . ?
C1 Si01 C7 C12 25.8(2) . . . . ?
C1 Si01 C7 C8 -154.0(2) . . . . ?
C1 Si01 C13 C14 42.4(2) . . . . ?
C1 Si01 C13 C18 -137.1(2) . . . . ?
C1 C2 C3 C4 0.5(4) . . . . ?
C2 C1 C6 C5 -0.3(4) . . . . ?
C2 C3 C4 C5 -0.8(4) . . . . ?
C3 C4 C5 C6 0.6(4) . . . . ?
C4 C5 C6 C1 -0.1(4) . . . . ?
C7 Si01 C1 C2 -97.4(2) . . . . ?
C7 Si01 C1 C6 80.3(2) . . . . ?
C7 Si01 C13 C14 169.5(2) . . . . ?
C7 Si01 C13 C18 -9.9(2) . . . . ?
C7 C8 C9 C10 0.1(5) . . . . ?
C6 C1 C2 C3 0.1(4) . . . . ?
C10 C11 C12 C7 -0.6(4) . . . . ?
C11 C10 C9 C8 -0.1(5) . . . . ?
C12 C7 C8 C9 -0.3(4) . . . . ?
C13 Si01 C1 C2 29.6(2) . . . . ?
C13 Si01 C1 C6 -152.6(2) . . . . ?
C13 Si01 C7 C12 -100.7(2) . . . . ?
C13 Si01 C7 C8 79.5(2) . . . . ?
C13 C14 C15 C16 -0.5(5) . . . . ?
C14 C13 C18 C17 0.0(4) . . . . ?
C14 C15 C16 C17 0.1(5) . . . . ?
C15 C16 C17 C18 0.3(5) . . . . ?
C16 C17 C18 C13 -0.4(4) . . . . ?
C18 C13 C14 C15 0.5(4) . . . . ?
C8 C7 C12 C11 0.6(4) . . . . ?
C9 C10 C11 C12 0.3(5) . . . . ?
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
-0.9983 2.0074 -0.0003 0.0025 0.1101 0.0049
0.9983 -2.0074 0.0003 -0.0025 -0.1101 -0.0049
1.9969 -0.9967 -2.0025 0.0413 -0.1024 -0.1501
-1.9969 0.9967 2.0025 -0.0413 0.1024 0.1501
-0.9987 1.0046 -0.0005 -0.0256 0.0836 0.0055
-1.9979 2.0141 -1.0028 -0.0702 0.1863 -0.0584
-0.9992 2.0171 -2.0040 -0.0355 0.1483 -0.1336
0.9982 0.0079 -2.0030 0.0157 -0.0188 -0.1446
-0.0005 0.0049 -1.0018 -0.0190 0.0191 -0.0693
-1.9988 1.0162 -2.0048 -0.1173 0.1790 -0.1271
0.0005 -0.0049 1.0018 0.0190 -0.0191 0.0693
-0.9982 -0.0079 2.0030 -0.0157 0.0188 0.1446
-1.9978 -0.0012 1.0005 -0.0884 0.0951 0.0813
0.9987 0.0030 -1.0012 0.0347 -0.0380 -0.0753
0.9995 1.0009 0.0008 0.0819 -0.0306 -0.0065
-0.9995 -1.0009 -0.0008 -0.0819 0.0306 0.0065
-1.9986 -2.0067 1.0002 -0.1447 0.0421 0.0823
0.0014 0.9930 2.0038 0.0661 -0.0118 0.1381
1.9986 2.0067 -1.0002 0.1447 -0.0421 -0.0823
1.0000 2.0037 0.0010 0.1100 -0.0041 -0.0071
-1.0000 -2.0037 -0.0010 -0.1100 0.0041 0.0071
-0.9986 -1.0106 2.0028 -0.0438 -0.0077 0.1451
0.9995 2.0085 -1.0008 0.0910 0.0150 -0.0763
0.0009 0.9979 1.0020 0.0471 0.0073 0.0688
-0.9995 -2.0085 1.0008 -0.0910 -0.0150 0.0763
-0.0009 -0.9979 -1.0020 -0.0471 -0.0073 -0.0688
-0.0013 -2.0006 -1.0021 -0.0753 -0.0338 -0.0682
0.9990 2.0134 -2.0027 0.0720 0.0341 -0.1456
0.0013 2.0006 1.0021 0.0753 0.0338 0.0682
-0.9990 -2.0134 2.0027 -0.0720 -0.0341 0.1456
-0.0004 -1.0028 -0.0002 -0.0281 -0.0265 0.0005
0.0004 1.0028 0.0002 0.0281 0.0265 -0.0005
0.0005 -1.0125 2.0035 0.0099 -0.0648 0.1391
0.9987 -2.0122 1.0022 0.0165 -0.1292 0.0644
-0.0005 1.0125 -2.0035 -0.0099 0.0648 -0.1391
