#------------------------------------------------------------------------------
#$Date: 2021-07-05 20:11:42 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267127 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/29/7242931.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_7242931
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         'C19 H18 N2 O2'
_chemical_formula_sum            'C19 H18 N2 O2'
_chemical_formula_weight         306.35
_chemical_melting_point          356.5(15)
_chemical_name_systematic
;
methyl (E)-2-cyano-3-(6-(dimethylamino)-1,2-dihydroacenaphthylen-5-yl)propenoate, 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-09-19
_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                108.887(6)
_cell_angle_beta                 91.171(5)
_cell_angle_gamma                113.671(6)
_cell_formula_units_Z            2
_cell_length_a                   8.7457(5)
_cell_length_b                   9.3638(7)
_cell_length_c                   11.2739(7)
_cell_measurement_reflns_used    2776
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      30.2620
_cell_measurement_theta_min      3.6010
_cell_volume                     787.91(11)
_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      150.01(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     -7.00  88.00   1.00    7.50    --   20.20  77.00 150.00   95
  2  ω    -47.00  47.00   1.00    7.50    --   20.20 -77.00 -60.00   94
  3  ω    -47.00  -5.00   1.00    7.50    --   20.20 -77.00  30.00   42
  4  ω     -7.00  87.00   1.00    7.50    --   20.20  77.00  60.00   94
  5  ω    -18.00  57.00   1.00    7.50    --   20.20 -99.00 -90.00   75
;
_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      -0.0611398000
_diffrn_orient_matrix_UB_12      0.0109973000
_diffrn_orient_matrix_UB_13      0.0377857000
_diffrn_orient_matrix_UB_21      0.0548096000
_diffrn_orient_matrix_UB_22      0.0173495000
_diffrn_orient_matrix_UB_23      0.0551865000
_diffrn_orient_matrix_UB_31      0.0366483000
_diffrn_orient_matrix_UB_32      0.0863327000
_diffrn_orient_matrix_UB_33      0.0092538000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7276
_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         28.281
_diffrn_reflns_theta_min         3.489
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.887
_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            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_description       block
_exptl_crystal_F_000             324
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: DCM/hexane'
_exptl_crystal_size_max          0.443
_exptl_crystal_size_mid          0.371
_exptl_crystal_size_min          0.226
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.212
_refine_diff_density_rms         0.043
_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     211
_refine_ls_number_reflns         3915
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0506
_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)+(0.0577P)²+0.1400P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1229
_refine_ls_wR_factor_ref         0.1360
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2990
_reflns_number_total             3915
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00377a2.cif
_cod_data_source_block           jb425abs
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value '355-358' was changed to
'356.5(15)' -- 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_original_cell_volume        787.91(10)
_cod_database_code               7242931
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'C19 H18 N2 O2'
_chemical_oxdiff_usercomment     'Orange Block'
_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 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.22
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C14(H14A,H14B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C7(H7), C8(H8), C15(H15)
2.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C19(H19A,H19B,H19C)
;
_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 1.734
_oxdiff_exptl_absorpt_empirical_full_min 0.900
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.12950(14) 0.91260(14) 0.07881(11) 0.0390(3) Uani 1 1 d . . . . .
O2 O -0.10701(13) 0.67029(13) 0.00438(10) 0.0328(3) Uani 1 1 d . . . . .
N1 N 0.55248(16) 0.86997(17) 0.19540(12) 0.0336(3) Uani 1 1 d . . . . .
N2 N -0.15364(17) 0.43611(18) 0.18267(13) 0.0409(4) Uani 1 1 d . . . . .
C1 C 0.59320(18) 0.84320(19) 0.30720(15) 0.0306(3) Uani 1 1 d . . . . .
C2 C 0.7552(2) 0.8675(2) 0.34784(17) 0.0396(4) Uani 1 1 d . . . . .
H2 H 0.839565 0.905714 0.301837 0.048 Uiso 1 1 calc R . . . .
C3 C 0.7989(2) 0.8372(2) 0.45540(18) 0.0426(4) Uani 1 1 d . . . . .
H3 H 0.909710 0.856016 0.479450 0.051 Uiso 1 1 calc R . . . .
C4 C 0.67799(19) 0.7804(2) 0.52335(16) 0.0351(4) Uani 1 1 d . . . . .
C5 C 0.51217(18) 0.75662(18) 0.48485(14) 0.0284(3) Uani 1 1 d . . . . .
C6 C 0.4018(2) 0.69770(19) 0.56512(14) 0.0317(3) Uani 1 1 d . . . . .
C7 C 0.2352(2) 0.6650(2) 0.53980(15) 0.0334(3) Uani 1 1 d . . . . .
H7 H 0.158943 0.622521 0.589554 0.040 Uiso 1 1 calc R . . . .
C8 C 0.18190(18) 0.69726(19) 0.43677(15) 0.0308(3) Uani 1 1 d . . . . .
H8 H 0.068630 0.675939 0.420483 0.037 Uiso 1 1 calc R . . . .
C9 C 0.28845(17) 0.75906(18) 0.35788(14) 0.0267(3) Uani 1 1 d . . . . .
C10 C 0.46330(17) 0.78846(17) 0.37954(13) 0.0258(3) Uani 1 1 d . . . . .
C11 C 0.4696(2) 0.7142(2) 0.08584(16) 0.0432(4) Uani 1 1 d . . . . .
H11A H 0.548756 0.667413 0.060992 0.065 Uiso 1 1 calc GR . . . .
H11B H 0.430548 0.736108 0.016384 0.065 Uiso 1 1 calc GR . . . .
H11C H 0.374825 0.636369 0.108047 0.065 Uiso 1 1 calc GR . . . .
C12 C 0.6920(2) 0.9921(2) 0.16068(18) 0.0450(4) Uani 1 1 d . . . . .
H12A H 0.746739 1.093966 0.233353 0.067 Uiso 1 1 calc GR . . . .
H12B H 0.648464 1.014392 0.093233 0.067 Uiso 1 1 calc GR . . . .
H12C H 0.772434 0.948109 0.132663 0.067 Uiso 1 1 calc GR . . . .
C13 C 0.6818(2) 0.7332(2) 0.63918(16) 0.0419(4) Uani 1 1 d . . . . .
H13A H 0.763282 0.827154 0.710246 0.050 Uiso 1 1 calc R . . . .
H13B H 0.711762 0.640117 0.621114 0.050 Uiso 1 1 calc R . . . .
C14 C 0.5005(2) 0.6835(2) 0.66936(17) 0.0428(4) Uani 1 1 d . . . . .
H14A H 0.451626 0.570013 0.668450 0.051 Uiso 1 1 calc R . . . .
H14B H 0.500669 0.758551 0.752271 0.051 Uiso 1 1 calc R . . . .
C15 C 0.22416(18) 0.80134(19) 0.25944(14) 0.0281(3) Uani 1 1 d . . . . .
H15 H 0.297513 0.898849 0.248639 0.034 Uiso 1 1 calc R . . . .
C16 C 0.07264(18) 0.71685(19) 0.18297(14) 0.0277(3) Uani 1 1 d . . . . .
C17 C -0.05391(18) 0.56054(19) 0.18296(14) 0.0293(3) Uani 1 1 d . . . . .
C18 C 0.03745(18) 0.78010(19) 0.08497(14) 0.0279(3) Uani 1 1 d . . . . .
C19 C -0.1447(2) 0.7155(2) -0.10049(16) 0.0375(4) Uani 1 1 d . . . . .
H19A H -0.058276 0.721776 -0.152410 0.056 Uiso 1 1 calc GR . . . .
H19B H -0.147986 0.822287 -0.067531 0.056 Uiso 1 1 calc GR . . . .
H19C H -0.252613 0.632447 -0.150886 0.056 Uiso 1 1 calc GR . . . .
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
1 0 15 0.0960
-1 2 -15 0.1016
0 -12 7 0.1805
0 12 -6 0.3023
-11 0 3 0.1921
-10 11 -1 0.1551
4 -13 3 0.1534
10 0 -9 0.1254
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
C18 O2 C19 115.29(11) . . ?
C1 N1 C11 112.33(12) . . ?
C1 N1 C12 115.94(13) . . ?
C11 N1 C12 109.86(13) . . ?
N1 C1 C10 119.53(12) . . ?
C2 C1 N1 121.76(13) . . ?
C2 C1 C10 118.70(14) . . ?
C1 C2 H2 118.3 . . ?
C1 C2 C3 123.35(15) . . ?
C3 C2 H2 118.3 . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.37(14) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 C5 118.41(15) . . ?
C3 C4 C13 132.46(14) . . ?
C5 C4 C13 109.12(14) . . ?
C6 C5 C4 111.47(13) . . ?
C6 C5 C10 124.29(13) . . ?
C10 C5 C4 124.24(14) . . ?
C5 C6 C14 109.14(13) . . ?
C7 C6 C5 119.05(13) . . ?
C7 C6 C14 131.80(14) . . ?
C6 C7 H7 120.8 . . ?
C6 C7 C8 118.41(13) . . ?
C8 C7 H7 120.8 . . ?
C7 C8 H8 118.1 . . ?
C9 C8 C7 123.83(13) . . ?
C9 C8 H8 118.1 . . ?
C8 C9 C10 118.85(12) . . ?
C8 C9 C15 119.72(12) . . ?
C10 C9 C15 121.36(12) . . ?
C1 C10 C9 128.62(13) . . ?
C5 C10 C1 115.87(12) . . ?
C5 C10 C9 115.50(12) . . ?
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 . . ?
C4 C13 H13A 110.7 . . ?
C4 C13 H13B 110.7 . . ?
C4 C13 C14 105.16(12) . . ?
H13A C13 H13B 108.8 . . ?
C14 C13 H13A 110.7 . . ?
C14 C13 H13B 110.7 . . ?
C6 C14 C13 105.04(13) . . ?
C6 C14 H14A 110.7 . . ?
C6 C14 H14B 110.7 . . ?
C13 C14 H14A 110.7 . . ?
C13 C14 H14B 110.7 . . ?
H14A C14 H14B 108.8 . . ?
C9 C15 H15 116.0 . . ?
C16 C15 C9 127.99(13) . . ?
C16 C15 H15 116.0 . . ?
C15 C16 C17 123.63(12) . . ?
C15 C16 C18 118.60(13) . . ?
C17 C16 C18 117.58(13) . . ?
N2 C17 C16 179.58(19) . . ?
O1 C18 O2 124.62(12) . . ?
O1 C18 C16 123.89(14) . . ?
O2 C18 C16 111.48(12) . . ?
O2 C19 H19A 109.5 . . ?
O2 C19 H19B 109.5 . . ?
O2 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
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 C18 1.2034(17) . ?
O2 C18 1.3357(18) . ?
O2 C19 1.4511(16) . ?
N1 C1 1.4269(19) . ?
N1 C11 1.459(2) . ?
N1 C12 1.4625(19) . ?
N2 C17 1.1401(19) . ?
C1 C2 1.385(2) . ?
C1 C10 1.435(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.410(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.354(2) . ?
C4 C5 1.412(2) . ?
C4 C13 1.512(2) . ?
C5 C6 1.409(2) . ?
C5 C10 1.4113(18) . ?
C6 C7 1.366(2) . ?
C6 C14 1.515(2) . ?
C7 H7 0.9300 . ?
C7 C8 1.405(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.389(2) . ?
C9 C10 1.4412(19) . ?
C9 C15 1.4637(19) . ?
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 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.542(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15 0.9300 . ?
C15 C16 1.340(2) . ?
C16 C17 1.437(2) . ?
C16 C18 1.4908(18) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
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 -177.91(16) . . . . ?
N1 C1 C10 C5 176.81(13) . . . . ?
N1 C1 C10 C9 -2.1(2) . . . . ?
C1 C2 C3 C4 0.4(3) . . . . ?
C2 C1 C10 C5 -2.7(2) . . . . ?
C2 C1 C10 C9 178.33(15) . . . . ?
C2 C3 C4 C5 -1.2(3) . . . . ?
C2 C3 C4 C13 178.57(17) . . . . ?
C3 C4 C5 C6 -179.88(15) . . . . ?
C3 C4 C5 C10 -0.1(2) . . . . ?
C3 C4 C13 C14 178.38(19) . . . . ?
C4 C5 C6 C7 -178.82(14) . . . . ?
C4 C5 C6 C14 1.42(19) . . . . ?
C4 C5 C10 C1 2.1(2) . . . . ?
C4 C5 C10 C9 -178.83(14) . . . . ?
C4 C13 C14 C6 2.57(18) . . . . ?
C5 C4 C13 C14 -1.85(18) . . . . ?
C5 C6 C7 C8 -2.2(2) . . . . ?
C5 C6 C14 C13 -2.49(18) . . . . ?
C6 C5 C10 C1 -178.18(14) . . . . ?
C6 C5 C10 C9 0.9(2) . . . . ?
C6 C7 C8 C9 0.7(2) . . . . ?
C7 C6 C14 C13 177.80(17) . . . . ?
C7 C8 C9 C10 1.7(2) . . . . ?
C7 C8 C9 C15 -175.05(15) . . . . ?
C8 C9 C10 C1 176.58(15) . . . . ?
C8 C9 C10 C5 -2.4(2) . . . . ?
C8 C9 C15 C16 -40.8(2) . . . . ?
C9 C15 C16 C17 -2.5(3) . . . . ?
C9 C15 C16 C18 -177.30(14) . . . . ?
C10 C1 C2 C3 1.6(3) . . . . ?
C10 C5 C6 C7 1.4(2) . . . . ?
C10 C5 C6 C14 -178.34(14) . . . . ?
C10 C9 C15 C16 142.51(16) . . . . ?
C11 N1 C1 C2 99.97(18) . . . . ?
C11 N1 C1 C10 -79.56(17) . . . . ?
C12 N1 C1 C2 -27.5(2) . . . . ?
C12 N1 C1 C10 152.97(14) . . . . ?
C13 C4 C5 C6 0.31(19) . . . . ?
C13 C4 C5 C10 -179.93(14) . . . . ?
C14 C6 C7 C8 177.51(16) . . . . ?
C15 C9 C10 C1 -6.7(2) . . . . ?
C15 C9 C10 C5 174.33(13) . . . . ?
C15 C16 C18 O1 -8.4(2) . . . . ?
C15 C16 C18 O2 170.59(14) . . . . ?
C17 C16 C18 O1 176.43(15) . . . . ?
C17 C16 C18 O2 -4.55(18) . . . . ?
C19 O2 C18 O1 3.7(2) . . . . ?
C19 O2 C18 C16 -175.27(12) . . . . ?
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
1.0000 -0.0000 15.0000 0.5056 0.8826 0.1755
-1.0000 2.0000 -15.0000 -0.4837 -0.8479 -0.0028
0.0000 -12.0000 7.0000 0.1325 0.1781 -0.9712
-0.0000 12.0000 -6.0000 -0.0947 -0.1229 0.9805
-11.0000 -0.0000 3.0000 0.7859 -0.4373 -0.3754
-10.0000 11.0000 -1.0000 0.6946 -0.4124 0.5739
4.0000 -13.0000 3.0000 -0.2742 0.1593 -0.9480
10.0000 0.0000 -9.0000 -0.9515 0.0514 0.2832
