#------------------------------------------------------------------------------
#$Date: 2024-04-05 01:26:09 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290802 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/28/7132815.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_7132815
loop_
_publ_author_name
'Campbell, Aaron D. G.'
'Roper, Natalie J.'
'Waddell, Paul G.'
'Wills, Corinne'
'Dixon, Casey M.'
'Denton, Ross M.'
'Ermanis, Kristaps'
'Armstrong, Roly J.'
_publ_section_title
;
 Synthesis, structure and stereodynamics of atropisomeric
 N-chloroamides.
;
_journal_issue                   28
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              3818
_journal_page_last               3821
_journal_paper_doi               10.1039/d4cc00268g
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C15 H20 Cl N O'
_chemical_formula_sum            'C15 H20 Cl N O'
_chemical_formula_weight         265.77
_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             2023-01-09
_audit_creation_method
;
Olex2 1.3
(compiled 2020.12.01 svn.r5f60950 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-11-13 deposited with the CCDC.	2024-03-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.075(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.0047(5)
_cell_length_b                   6.6560(2)
_cell_length_c                   24.7570(8)
_cell_measurement_reflns_used    5924
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      76.5020
_cell_measurement_theta_min      3.5680
_cell_volume                     2800.24(15)
_computing_cell_refinement       'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.0(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -72.00  15.00   0.50    0.05    --  -49.76  93.00 -82.00  174
  2  ω   -105.00 -24.00   0.50    0.05    --  -92.01  93.00 -82.00  162
  3  ω     -5.00  24.00   0.50    0.05    --  -49.76  19.00 -90.00   58
  4  ω     74.00 119.00   0.50    0.05    --   48.76 125.00-180.00   90
  5  ω     75.00 119.00   0.50    0.05    --   48.76 125.00 -60.00   88
  6  ω     83.00 140.00   0.50    0.05    --   96.11  93.00 -82.00  114
  7  ω     98.00 130.00   0.50    0.05    --  108.00  45.00 -90.00   64
  8  ω    143.00 169.00   0.50    0.05    --   96.11  61.00   0.00   52
  9  ω    109.00 144.00   0.50    0.05    --  108.00  77.00  30.00   70
 10  ω     92.00 131.00   0.50    0.05    --   96.11  61.00   0.00   78
 11  ω     19.00  51.00   0.50    0.05    --   96.11 -45.00 -60.00   64
 12  ω     21.00  51.00   0.50    0.05    --   96.11 -45.00-150.00   60
 13  ω     44.00  69.00   0.50    0.05    --  108.00 -61.00-180.00   50
 14  ω     34.00  60.00   0.50    0.05    --  108.00 -61.00-120.00   52
 15  ω     39.00  64.00   0.50    0.05    --  108.00 -61.00 -60.00   50
 16  ω     38.00  70.00   0.50    0.05    --  108.00 -61.00  60.00   64
 17  ω     27.00 108.00   0.50    0.05    --   96.11-125.00 150.00  162
 18  ω     28.00  63.00   0.50    0.05    --   96.11 -95.00  30.00   70
 19  ω     62.00  87.00   0.50    0.05    --  108.00 -93.00 165.00   50
 20  ω     29.00  98.00   0.50    0.05    --   96.11 -93.00 165.00  138
 21  ω     -9.00  66.00   0.50    0.05    --   48.76 -93.00 165.00  150
 22  ω   -120.00 -32.00   0.50    0.05    --  -49.76 -57.00   0.00  176
 23  ω   -160.00 -65.00   0.50    0.05    --  -92.01 -77.00-120.00  190
 24  ω   -160.00 -83.00   0.50    0.05    --  -92.01 -95.00  60.00  154
 25  ω   -153.00 -66.00   0.50    0.05    --  -92.01 -77.00 120.00  174
 26  ω   -133.00 -83.00   0.50    0.05    --  -92.01 -93.00 165.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0251893000
_diffrn_orient_matrix_UB_12      0.1612047000
_diffrn_orient_matrix_UB_13      0.0417860000
_diffrn_orient_matrix_UB_21      0.0244216000
_diffrn_orient_matrix_UB_22      0.1399175000
_diffrn_orient_matrix_UB_23      -0.0460762000
_diffrn_orient_matrix_UB_31      -0.0835409000
_diffrn_orient_matrix_UB_32      0.0895847000
_diffrn_orient_matrix_UB_33      -0.0032721000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.922
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            12518
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.922
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.220
_diffrn_reflns_theta_min         3.573
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.308
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.744
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.73a (Rigaku Oxford Diffraction, 2022)
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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_description       block
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.220
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         2785
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0330
_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)+(0.0480P)²+1.3382P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0886
_refine_ls_wR_factor_ref         0.0928
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2466
_reflns_number_total             2785
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc00268g3.cif
_cod_data_source_block           rja230002_fa
_cod_depositor_comments
'Adding full bibliography for 7132810--7132818.cif.'
_cod_database_code               7132815
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C15 H30 Cl1 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.
;
_shelx_estimated_absorpt_t_max   0.802
_shelx_estimated_absorpt_t_min   0.668
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 Ternary CH refined with riding coordinates:
 C2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B)
2.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C11(H11)
2.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C)
;
_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 1.224
_oxdiff_exptl_absorpt_empirical_full_min 0.865
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
Cl1 Cl 0.77236(2) -0.04092(5) 0.36723(2) 0.03418(13) Uani 1 1 d . . . . .
O1 O 0.61882(6) 0.10794(17) 0.38092(5) 0.0424(3) Uani 1 1 d . . . . .
N1 N 0.74464(6) 0.20823(16) 0.36933(5) 0.0261(3) Uani 1 1 d . . . . .
C1 C 0.66458(8) 0.2423(2) 0.37137(6) 0.0292(3) Uani 1 1 d . . . . .
C2 C 0.63845(8) 0.4565(2) 0.36178(6) 0.0292(3) Uani 1 1 d . . . . .
H2 H 0.684118 0.551100 0.361580 0.035 Uiso 1 1 calc R U . . .
C3 C 0.57194(9) 0.5358(2) 0.39707(6) 0.0363(4) Uani 1 1 d . . . . .
H3A H 0.540180 0.428505 0.413334 0.044 Uiso 1 1 calc R U . . .
H3B H 0.589884 0.634970 0.424667 0.044 Uiso 1 1 calc R U . . .
C4 C 0.53289(9) 0.6309(3) 0.34620(7) 0.0402(4) Uani 1 1 d . . . . .
H4A H 0.545756 0.774677 0.341371 0.048 Uiso 1 1 calc R U . . .
H4B H 0.475431 0.607803 0.342580 0.048 Uiso 1 1 calc R U . . .
C5 C 0.58196(9) 0.4874(2) 0.31190(6) 0.0358(3) Uani 1 1 d . . . . .
H5A H 0.606804 0.553400 0.281005 0.043 Uiso 1 1 calc R U . . .
H5B H 0.553492 0.364188 0.300233 0.043 Uiso 1 1 calc R U . . .
C6 C 0.80063(7) 0.34365(19) 0.34594(5) 0.0227(3) Uani 1 1 d . . . . .
C7 C 0.85207(7) 0.46147(18) 0.37846(5) 0.0217(3) Uani 1 1 d . . . . .
C8 C 0.90309(8) 0.5839(2) 0.34991(6) 0.0293(3) Uani 1 1 d . . . . .
H8 H 0.938710 0.668339 0.369759 0.035 Uiso 1 1 calc R U . . .
C9 C 0.90387(8) 0.5873(2) 0.29408(6) 0.0348(3) Uani 1 1 d . . . . .
H9 H 0.939752 0.672993 0.276663 0.042 Uiso 1 1 calc R U . . .
C10 C 0.85335(9) 0.4681(2) 0.26335(6) 0.0327(3) Uani 1 1 d . . . . .
H10 H 0.854326 0.469444 0.225008 0.039 Uiso 1 1 calc R U . . .
C11 C 0.80123(8) 0.3467(2) 0.28979(5) 0.0287(3) Uani 1 1 d . . . . .
H11 H 0.765452 0.264417 0.269408 0.034 Uiso 1 1 calc R U . . .
C12 C 0.85684(8) 0.45847(19) 0.44080(5) 0.0250(3) Uani 1 1 d . . . . .
C13 C 0.88753(8) 0.2528(2) 0.46044(5) 0.0295(3) Uani 1 1 d . . . . .
H13A H 0.849933 0.147981 0.449176 0.044 Uiso 1 1 calc R U . . .
H13B H 0.893715 0.253659 0.499946 0.044 Uiso 1 1 calc R U . . .
H13C H 0.938520 0.225687 0.444703 0.044 Uiso 1 1 calc R U . . .
C14 C 0.77685(9) 0.5013(2) 0.46553(6) 0.0318(3) Uani 1 1 d . . . . .
H14A H 0.755894 0.628740 0.451357 0.048 Uiso 1 1 calc R U . . .
H14B H 0.783636 0.510019 0.504935 0.048 Uiso 1 1 calc R U . . .
H14C H 0.740078 0.392474 0.456041 0.048 Uiso 1 1 calc R U . . .
C15 C 0.91424(9) 0.6183(2) 0.46325(6) 0.0367(3) Uani 1 1 d . . . . .
H15A H 0.966782 0.593037 0.449725 0.055 Uiso 1 1 calc R U . . .
H15B H 0.916364 0.612136 0.502826 0.055 Uiso 1 1 calc R U . . .
H15C H 0.896226 0.751726 0.451541 0.055 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 0.0181 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'
Cl Cl 0.3639 0.7018 '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
0 0 -1 0.0500
0 0 1 0.0480
-1 0 0 0.0782
1 0 0 0.0782
0 1 -1 0.0802
0 -1 1 0.0742
-1 -1 1 0.0670
1 -1 -1 0.0958
1 1 1 0.0961
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 Cl1 115.43(9) . . ?
C1 N1 C6 125.11(11) . . ?
C6 N1 Cl1 113.72(8) . . ?
O1 C1 N1 121.65(13) . . ?
O1 C1 C2 122.63(13) . . ?
N1 C1 C2 115.72(11) . . ?
C1 C2 H2 111.8 . . ?
C1 C2 C3 116.80(12) . . ?
C1 C2 C5 114.90(12) . . ?
C3 C2 H2 111.8 . . ?
C3 C2 C5 87.70(11) . . ?
C5 C2 H2 111.8 . . ?
C2 C3 H3A 113.8 . . ?
C2 C3 H3B 113.8 . . ?
H3A C3 H3B 111.1 . . ?
C4 C3 C2 88.90(11) . . ?
C4 C3 H3A 113.8 . . ?
C4 C3 H3B 113.8 . . ?
C3 C4 H4A 113.9 . . ?
C3 C4 H4B 113.9 . . ?
C3 C4 C5 88.28(11) . . ?
H4A C4 H4B 111.1 . . ?
C5 C4 H4A 113.9 . . ?
C5 C4 H4B 113.9 . . ?
C2 C5 H5A 113.9 . . ?
C2 C5 H5B 113.9 . . ?
C4 C5 C2 88.61(11) . . ?
C4 C5 H5A 113.9 . . ?
C4 C5 H5B 113.9 . . ?
H5A C5 H5B 111.1 . . ?
C7 C6 N1 121.54(11) . . ?
C11 C6 N1 115.96(11) . . ?
C11 C6 C7 122.49(12) . . ?
C6 C7 C12 125.07(11) . . ?
C8 C7 C6 114.82(12) . . ?
C8 C7 C12 120.09(12) . . ?
C7 C8 H8 118.6 . . ?
C9 C8 C7 122.85(13) . . ?
C9 C8 H8 118.6 . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 120.94(13) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 H10 120.9 . . ?
C9 C10 C11 118.22(13) . . ?
C11 C10 H10 120.9 . . ?
C6 C11 H11 119.7 . . ?
C10 C11 C6 120.67(13) . . ?
C10 C11 H11 119.7 . . ?
C13 C12 C7 109.44(10) . . ?
C13 C12 C14 109.52(11) . . ?
C14 C12 C7 112.37(11) . . ?
C15 C12 C7 111.30(11) . . ?
C15 C12 C13 107.36(11) . . ?
C15 C12 C14 106.70(12) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 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
Cl1 N1 1.7253(11) . ?
O1 C1 1.2145(17) . ?
N1 C1 1.3828(17) . ?
N1 C6 1.4470(16) . ?
C1 C2 1.5091(19) . ?
C2 H2 1.0000 . ?
C2 C3 1.5470(19) . ?
C2 C5 1.550(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.538(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.543(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.4061(18) . ?
C6 C11 1.3906(18) . ?
C7 C8 1.4003(18) . ?
C7 C12 1.5427(18) . ?
C8 H8 0.9500 . ?
C8 C9 1.383(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.378(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.382(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.5377(18) . ?
C12 C14 1.5383(19) . ?
C12 C15 1.5342(19) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
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
Cl1 N1 C1 O1 12.82(18) . . . . ?
Cl1 N1 C1 C2 -168.00(10) . . . . ?
Cl1 N1 C6 C7 -103.18(12) . . . . ?
Cl1 N1 C6 C11 75.64(13) . . . . ?
O1 C1 C2 C3 38.5(2) . . . . ?
O1 C1 C2 C5 -62.14(19) . . . . ?
N1 C1 C2 C3 -140.65(13) . . . . ?
N1 C1 C2 C5 118.70(13) . . . . ?
N1 C6 C7 C8 179.60(11) . . . . ?
N1 C6 C7 C12 1.48(19) . . . . ?
N1 C6 C11 C10 -178.89(12) . . . . ?
C1 N1 C6 C7 104.92(15) . . . . ?
C1 N1 C6 C11 -76.26(16) . . . . ?
C1 C2 C3 C4 -135.97(13) . . . . ?
C1 C2 C5 C4 137.66(12) . . . . ?
C2 C3 C4 C5 19.20(12) . . . . ?
C3 C2 C5 C4 19.06(12) . . . . ?
C3 C4 C5 C2 -19.16(12) . . . . ?
C5 C2 C3 C4 -19.11(12) . . . . ?
C6 N1 C1 O1 164.30(13) . . . . ?
C6 N1 C1 C2 -16.53(19) . . . . ?
C6 C7 C8 C9 -0.9(2) . . . . ?
C6 C7 C12 C13 66.34(16) . . . . ?
C6 C7 C12 C14 -55.56(16) . . . . ?
C6 C7 C12 C15 -175.15(12) . . . . ?
C7 C6 C11 C10 -0.1(2) . . . . ?
C7 C8 C9 C10 0.1(2) . . . . ?
C8 C7 C12 C13 -111.68(14) . . . . ?
C8 C7 C12 C14 126.42(13) . . . . ?
C8 C7 C12 C15 6.83(17) . . . . ?
C8 C9 C10 C11 0.7(2) . . . . ?
C9 C10 C11 C6 -0.7(2) . . . . ?
C11 C6 C7 C8 0.85(18) . . . . ?
C11 C6 C7 C12 -177.26(12) . . . . ?
C12 C7 C8 C9 177.35(13) . . . . ?
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
-0.0000 -0.0000 -1.0000 -0.0418 0.0461 0.0033
0.0000 0.0000 1.0000 0.0418 -0.0461 -0.0033
-1.0000 0.0000 -0.0000 -0.0252 -0.0244 0.0835
1.0000 -0.0000 0.0000 0.0252 0.0244 -0.0835
-0.0000 1.0000 -1.0000 0.1194 0.1860 0.0929
0.0000 -1.0000 1.0000 -0.1194 -0.1860 -0.0929
-1.0000 -1.0000 1.0000 -0.1446 -0.2104 -0.0093
1.0000 -1.0000 -1.0000 -0.1778 -0.0694 -0.1699
1.0000 1.0000 1.0000 0.2282 0.1183 0.0028
