#------------------------------------------------------------------------------
#$Date: 2021-07-05 20:11:42 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267127 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/29/7242942.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_7242942
loop_
_publ_author_name
'Bristow, Jonathan C.'
'Cliff, Stacey V. A.'
'Yang, Songjie'
'Wallis, John D.'
_publ_section_title
;
 Interaction, bond formation or reaction between a dimethylamino group and
 an adjacent alkene or aldehyde group in aromatic systems controlled by
 remote molecular constraints
;
_journal_issue                   25
_journal_name_full               CrystEngComm
_journal_page_first              4500
_journal_page_last               4512
_journal_paper_doi               10.1039/D1CE00377A
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C25 H21 N O'
_chemical_formula_sum            'C25 H21 N O'
_chemical_formula_weight         351.43
_chemical_melting_point          451.0(10)
_chemical_name_systematic
;
1-Dimethylamino-4,5-diphenylnaphthalene-8-carbaldehyde
;
_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             2019-09-26
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-03-09 deposited with the CCDC.	2021-05-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.164(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.6676(5)
_cell_length_b                   9.9541(3)
_cell_length_c                   15.1783(6)
_cell_measurement_reflns_used    6776
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      28.9130
_cell_measurement_theta_min      3.8130
_cell_volume                     1818.53(12)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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 (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9832
_diffrn_detector_type            Sapphire3
_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      0.00  84.00   1.00   22.50    --   16.24  57.00 150.00   84
  2  ω      0.00  84.00   1.00   22.50    --   16.24  57.00-120.00   84
  3  ω      0.00  84.00   1.00   22.50    --   16.24  57.00 -60.00   84
  4  ω      0.00  84.00   1.00   22.50    --   16.24  57.00  90.00   84
  5  ω    -51.00  33.00   1.00   22.50    --   16.24 -57.00 -60.00   84
  6  ω    -51.00 -26.00   1.00   22.50    --   16.24 -57.00  30.00   25
  7  ω    -51.00  33.00   1.00   22.50    --   16.24 -57.00 150.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0346187000
_diffrn_orient_matrix_UB_12      -0.0300148000
_diffrn_orient_matrix_UB_13      0.0232737000
_diffrn_orient_matrix_UB_21      -0.0403283000
_diffrn_orient_matrix_UB_22      0.0508370000
_diffrn_orient_matrix_UB_23      -0.0173527000
_diffrn_orient_matrix_UB_31      -0.0254430000
_diffrn_orient_matrix_UB_32      -0.0398594000
_diffrn_orient_matrix_UB_33      -0.0397341000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19390
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.385
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.842
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
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            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_description       block
_exptl_crystal_F_000             744
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: ethyl acetate'
_exptl_crystal_size_max          0.409
_exptl_crystal_size_mid          0.322
_exptl_crystal_size_min          0.099
_refine_diff_density_max         0.669
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         3708
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0721
_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)+(0.0896P)²+1.9864P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1891
_refine_ls_wR_factor_ref         0.1953
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3300
_reflns_number_total             3708
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00377a2.cif
_cod_data_source_block           jb_staceychoabs150k
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value '450-452' was changed to
'451.0(10)' -- the average value was taken and precision was
estimated.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7242927--7242944.cif.
;
_cod_database_code               7242942
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'C25 H21 N1 O1'
_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.
;
_reflns_odcompleteness_completeness 99.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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:
 C2(H2), C3(H3), C7(H7), C8(H8), C14(H14), C15(H15), C16(H16), C17(H17),
 C18(H18), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25)
2.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C)
;
_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 1.139
_oxdiff_exptl_absorpt_empirical_full_min 0.915
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 0.65519(15) 0.5473(2) 0.12804(13) 0.0414(5) Uani 1 1 d . . . . .
N1 N 0.68063(16) 0.6357(2) 0.32211(14) 0.0303(5) Uani 1 1 d . . . . .
C1 C 0.57582(19) 0.6414(2) 0.34132(17) 0.0292(5) Uani 1 1 d . . . . .
C2 C 0.5649(2) 0.6566(3) 0.42723(19) 0.0358(6) Uani 1 1 d . . . . .
H2 H 0.627326 0.669630 0.478516 0.043 Uiso 1 1 calc R . . . .
C3 C 0.4578(2) 0.6524(3) 0.43803(17) 0.0338(6) Uani 1 1 d . . . . .
H3 H 0.451547 0.663340 0.497055 0.041 Uiso 1 1 calc R . . . .
C4 C 0.36208(19) 0.6326(2) 0.36422(16) 0.0265(5) Uani 1 1 d . . . . .
C5 C 0.37069(18) 0.6238(2) 0.27173(16) 0.0237(5) Uani 1 1 d . . . . .
C6 C 0.27934(18) 0.6110(2) 0.18704(16) 0.0244(5) Uani 1 1 d . . . . .
C7 C 0.3022(2) 0.5886(2) 0.10442(17) 0.0298(5) Uani 1 1 d . . . . .
H7 H 0.242899 0.573534 0.050989 0.036 Uiso 1 1 calc R . . . .
C8 C 0.4100(2) 0.5876(2) 0.09737(17) 0.0306(5) Uani 1 1 d . . . . .
H8 H 0.421323 0.570304 0.040768 0.037 Uiso 1 1 calc R . . . .
C9 C 0.4978(2) 0.6121(2) 0.17436(17) 0.0287(5) Uani 1 1 d . . . . .
C10 C 0.48061(19) 0.6274(2) 0.26257(17) 0.0263(5) Uani 1 1 d . . . . .
C11 C 0.7359(2) 0.5056(3) 0.3436(2) 0.0403(6) Uani 1 1 d . . . . .
H11A H 0.760608 0.492287 0.409474 0.060 Uiso 1 1 calc GR . . . .
H11B H 0.798597 0.503433 0.320836 0.060 Uiso 1 1 calc GR . . . .
H11C H 0.684736 0.435665 0.314444 0.060 Uiso 1 1 calc GR . . . .
C12 C 0.7562(2) 0.7468(3) 0.3619(3) 0.0517(8) Uani 1 1 d . . . . .
H12A H 0.717945 0.830636 0.344404 0.078 Uiso 1 1 calc GR . . . .
H12B H 0.818852 0.743515 0.339033 0.078 Uiso 1 1 calc GR . . . .
H12C H 0.781497 0.739128 0.428217 0.078 Uiso 1 1 calc GR . . . .
C13 C 0.25606(19) 0.6182(2) 0.38744(15) 0.0262(5) Uani 1 1 d . . . . .
C14 C 0.2204(2) 0.7225(2) 0.43318(17) 0.0326(6) Uani 1 1 d . . . . .
H14 H 0.264565 0.798524 0.451242 0.039 Uiso 1 1 calc R . . . .
C15 C 0.1205(2) 0.7142(3) 0.45191(18) 0.0367(6) Uani 1 1 d . . . . .
H15 H 0.096914 0.785634 0.480605 0.044 Uiso 1 1 calc R . . . .
C16 C 0.0551(2) 0.5994(3) 0.42793(18) 0.0361(6) Uani 1 1 d . . . . .
H16 H -0.012503 0.594110 0.439793 0.043 Uiso 1 1 calc R . . . .
C17 C 0.0916(2) 0.4931(3) 0.38625(18) 0.0332(6) Uani 1 1 d . . . . .
H17 H 0.049151 0.415230 0.371568 0.040 Uiso 1 1 calc R . . . .
C18 C 0.19103(19) 0.5016(2) 0.36618(16) 0.0280(5) Uani 1 1 d . . . . .
H18 H 0.214707 0.429290 0.338376 0.034 Uiso 1 1 calc R . . . .
C19 C 0.15927(18) 0.6256(2) 0.17933(15) 0.0245(5) Uani 1 1 d . . . . .
C20 C 0.11902(19) 0.7407(2) 0.21047(17) 0.0288(5) Uani 1 1 d . . . . .
H20 H 0.167807 0.809470 0.238120 0.035 Uiso 1 1 calc R . . . .
C21 C 0.0068(2) 0.7534(3) 0.20053(19) 0.0357(6) Uani 1 1 d . . . . .
H21 H -0.018826 0.829958 0.222540 0.043 Uiso 1 1 calc R . . . .
C22 C -0.0675(2) 0.6528(3) 0.15796(19) 0.0387(6) Uani 1 1 d . . . . .
H22 H -0.142560 0.661311 0.151703 0.046 Uiso 1 1 calc R . . . .
C23 C -0.0287(2) 0.5400(3) 0.12500(18) 0.0374(6) Uani 1 1 d . . . . .
H23 H -0.078327 0.472919 0.095543 0.045 Uiso 1 1 calc R . . . .
C24 C 0.0834(2) 0.5255(2) 0.13537(17) 0.0305(5) Uani 1 1 d . . . . .
H24 H 0.108324 0.448855 0.112974 0.037 Uiso 1 1 calc R . . . .
C25 C 0.6109(2) 0.6320(3) 0.16227(17) 0.0331(6) Uani 1 1 d . . . . .
H25 H 0.648120 0.712524 0.181839 0.040 Uiso 1 1 calc R . . . .
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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
15 1 -16 0.0318
-15 -1 16 0.0669
7 8 12 0.1940
-7 -8 -11 0.1578
-6 -3 -17 0.1190
6 2 17 0.1752
7 -10 10 0.1945
3 -14 -4 0.1572
-3 14 4 0.1748
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
C1 N1 C11 113.33(19) . . ?
C1 N1 C12 114.3(2) . . ?
C11 N1 C12 111.8(2) . . ?
C2 C1 N1 124.8(2) . . ?
C2 C1 C10 120.3(2) . . ?
C10 C1 N1 114.8(2) . . ?
C1 C2 H2 120.2 . . ?
C1 C2 C3 119.6(2) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 H3 118.7 . . ?
C4 C3 C2 122.6(2) . . ?
C4 C3 H3 118.7 . . ?
C3 C4 C5 118.9(2) . . ?
C3 C4 C13 116.5(2) . . ?
C5 C4 C13 124.6(2) . . ?
C6 C5 C4 126.1(2) . . ?
C10 C5 C4 117.4(2) . . ?
C10 C5 C6 116.5(2) . . ?
C5 C6 C19 125.1(2) . . ?
C7 C6 C5 118.9(2) . . ?
C7 C6 C19 116.0(2) . . ?
C6 C7 H7 118.3 . . ?
C6 C7 C8 123.5(2) . . ?
C8 C7 H7 118.3 . . ?
C7 C8 H8 120.4 . . ?
C9 C8 C7 119.2(2) . . ?
C9 C8 H8 120.4 . . ?
C8 C9 C10 120.0(2) . . ?
C8 C9 C25 118.1(2) . . ?
C10 C9 C25 121.7(2) . . ?
C1 C10 C5 121.0(2) . . ?
C1 C10 C9 117.5(2) . . ?
C9 C10 C5 121.4(2) . . ?
N1 C11 H11A 109.5 . . ?
N1 C11 H11B 109.5 . . ?
N1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1 C12 H12A 109.5 . . ?
N1 C12 H12B 109.5 . . ?
N1 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C4 119.8(2) . . ?
C14 C13 C18 118.1(2) . . ?
C18 C13 C4 122.1(2) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 C13 121.0(2) . . ?
C15 C14 H14 119.5 . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.2(2) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 120.3 . . ?
C17 C16 C15 119.4(2) . . ?
C17 C16 H16 120.3 . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.6(2) . . ?
C18 C17 H17 119.7 . . ?
C13 C18 H18 119.7 . . ?
C17 C18 C13 120.6(2) . . ?
C17 C18 H18 119.7 . . ?
C20 C19 C6 121.5(2) . . ?
C20 C19 C24 118.4(2) . . ?
C24 C19 C6 119.9(2) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.5(2) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.5(2) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 120.3 . . ?
C23 C22 C21 119.3(2) . . ?
C23 C22 H22 120.3 . . ?
C22 C23 H23 119.7 . . ?
C22 C23 C24 120.7(2) . . ?
C24 C23 H23 119.7 . . ?
C19 C24 H24 119.8 . . ?
C23 C24 C19 120.5(2) . . ?
C23 C24 H24 119.8 . . ?
O1 C25 C9 122.7(2) . . ?
O1 C25 H25 118.6 . . ?
C9 C25 H25 118.6 . . ?
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 C25 1.216(3) . ?
N1 C1 1.446(3) . ?
N1 C11 1.459(3) . ?
N1 C12 1.464(3) . ?
C1 C2 1.362(4) . ?
C1 C10 1.416(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.417(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.385(3) . ?
C4 C5 1.444(3) . ?
C4 C13 1.498(3) . ?
C5 C6 1.442(3) . ?
C5 C10 1.442(3) . ?
C6 C7 1.390(3) . ?
C6 C19 1.496(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.402(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.361(3) . ?
C9 C10 1.430(3) . ?
C9 C25 1.513(3) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.400(3) . ?
C13 C18 1.401(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.384(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.392(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.385(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.387(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.396(3) . ?
C19 C24 1.400(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.388(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.388(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.380(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.386(3) . ?
C24 H24 0.9300 . ?
C25 H25 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
N1 C1 C2 C3 -176.1(2) . . . . ?
N1 C1 C10 C5 176.64(19) . . . . ?
N1 C1 C10 C9 -1.1(3) . . . . ?
C1 C2 C3 C4 0.3(4) . . . . ?
C2 C1 C10 C5 -2.4(3) . . . . ?
C2 C1 C10 C9 179.9(2) . . . . ?
C2 C3 C4 C5 -3.7(4) . . . . ?
C2 C3 C4 C13 174.6(2) . . . . ?
C3 C4 C5 C6 -176.3(2) . . . . ?
C3 C4 C5 C10 4.0(3) . . . . ?
C3 C4 C13 C14 59.7(3) . . . . ?
C3 C4 C13 C18 -119.3(2) . . . . ?
C4 C5 C6 C7 -172.9(2) . . . . ?
C4 C5 C6 C19 9.8(3) . . . . ?
C4 C5 C10 C1 -1.1(3) . . . . ?
C4 C5 C10 C9 176.62(19) . . . . ?
C4 C13 C14 C15 177.2(2) . . . . ?
C4 C13 C18 C17 -178.1(2) . . . . ?
C5 C4 C13 C14 -122.0(2) . . . . ?
C5 C4 C13 C18 59.0(3) . . . . ?
C5 C6 C7 C8 -4.9(3) . . . . ?
C5 C6 C19 C20 55.1(3) . . . . ?
C5 C6 C19 C24 -128.5(2) . . . . ?
C6 C5 C10 C1 179.21(19) . . . . ?
C6 C5 C10 C9 -3.1(3) . . . . ?
C6 C7 C8 C9 -1.3(4) . . . . ?
C6 C19 C20 C21 178.4(2) . . . . ?
C6 C19 C24 C23 -177.8(2) . . . . ?
C7 C6 C19 C20 -122.3(2) . . . . ?
C7 C6 C19 C24 54.1(3) . . . . ?
C7 C8 C9 C10 5.2(3) . . . . ?
C7 C8 C9 C25 -170.5(2) . . . . ?
C8 C9 C10 C1 174.8(2) . . . . ?
C8 C9 C10 C5 -3.0(3) . . . . ?
C8 C9 C25 O1 -58.9(3) . . . . ?
C10 C1 C2 C3 2.8(4) . . . . ?
C10 C5 C6 C7 6.8(3) . . . . ?
C10 C5 C6 C19 -170.51(19) . . . . ?
C10 C9 C25 O1 125.4(3) . . . . ?
C11 N1 C1 C2 78.0(3) . . . . ?
C11 N1 C1 C10 -100.9(2) . . . . ?
C12 N1 C1 C2 -51.6(3) . . . . ?
C12 N1 C1 C10 129.4(3) . . . . ?
C13 C4 C5 C6 5.4(3) . . . . ?
C13 C4 C5 C10 -174.26(19) . . . . ?
C13 C14 C15 C16 2.0(4) . . . . ?
C14 C13 C18 C17 2.9(3) . . . . ?
C14 C15 C16 C17 0.8(4) . . . . ?
C15 C16 C17 C18 -1.7(4) . . . . ?
C16 C17 C18 C13 -0.2(4) . . . . ?
C18 C13 C14 C15 -3.8(4) . . . . ?
C19 C6 C7 C8 172.6(2) . . . . ?
C19 C20 C21 C22 -1.1(4) . . . . ?
C20 C19 C24 C23 -1.3(3) . . . . ?
C20 C21 C22 C23 -0.4(4) . . . . ?
C21 C22 C23 C24 1.0(4) . . . . ?
C22 C23 C24 C19 -0.2(4) . . . . ?
C24 C19 C20 C21 2.0(3) . . . . ?
C25 C9 C10 C1 -9.6(3) . . . . ?
C25 C9 C10 C5 172.6(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
15.0000 1.0000 -16.0000 -0.9217 -0.2764 0.2142
-15.0000 -1.0000 16.0000 0.9217 0.2764 -0.2142
7.0000 8.0000 12.0000 -0.2032 -0.0838 -0.9738
-7.0000 -8.0000 -11.0000 0.2264 0.0665 0.9341
-6.0000 -3.0000 -17.0000 -0.0979 0.3845 0.9477
6.0000 2.0000 17.0000 0.1279 -0.4353 -0.9079
7.0000 -10.0000 10.0000 0.2906 -0.9642 -0.1768
3.0000 -14.0000 -4.0000 0.2233 -0.7633 0.6406
-3.0000 14.0000 4.0000 -0.2233 0.7633 -0.6406
