#------------------------------------------------------------------------------
#$Date: 2024-07-05 18:01:19 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292902 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/16/1571691.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_1571691
loop_
_publ_author_name
'Sui, Xianwei'
'Dang, Hang T.'
'Porey, Arka'
'Trevino, Ramon'
'Das, Arko'
'Fremin, Seth O.'
'Hughes, William B.'
'Thompson, William T.'
'Dhakal, Shree Krishna'
'Arman, Hadi D.'
'Larionov, Oleg V.'
_publ_section_title
;
 Acridine photocatalysis enables tricomponent direct decarboxylative amine
 construction.
;
_journal_issue                   25
_journal_name_full               'Chemical science'
_journal_page_first              9582
_journal_page_last               9590
_journal_paper_doi               10.1039/d4sc02356k
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C18 H21 N O'
_chemical_formula_sum            'C18 H21 N O'
_chemical_formula_weight         267.36
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-02-02
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2024-03-14 deposited with the CCDC.	2024-05-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.75307(9)
_cell_length_b                   16.23315(13)
_cell_length_c                   18.76027(18)
_cell_measurement_reflns_used    11784
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.8720
_cell_measurement_theta_min      3.5980
_cell_volume                     2970.18(5)
_computing_cell_refinement       'CrysAlisPro 1.171.40.63a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.63a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.63a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (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_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -164.00 -74.00   0.50    0.34    --  -88.50 -26.00 -99.00  180
  2  ω    -82.00 -15.00   0.50    0.34    --  -88.50 109.00 160.00  134
  3  ω    105.00 178.00   0.50    0.34    --  106.69 106.00-104.00  146
  4  ω    -34.00  29.00   0.50    0.09    --  -46.75  26.00  64.00  126
  5  ω   -119.00 -88.00   0.50    0.09    --  -46.75-125.00-180.00   62
  6  ω   -119.00 -88.00   0.50    0.09    --  -46.75-125.00  30.00   62
  7  ω   -119.00 -83.00   0.50    0.09    --  -46.75 -57.00 -30.00   72
  8  ω    -30.00  29.00   0.50    0.09    --  -46.75  19.00-150.00  118
  9  ω    -51.00 -16.00   0.50    0.34    --  -88.50  45.00 -60.00   70
 10  ω    -51.00 -16.00   0.50    0.34    --  -88.50  45.00  60.00   70
 11  ω     34.00  71.00   0.50    0.34    --  106.69 -61.00   0.00   74
 12  ω     34.00 111.00   0.50    0.34    --  106.69-125.00 150.00  154
 13  ω     34.00  71.00   0.50    0.34    --  106.69 -61.00  30.00   74
 14  ω     34.00 105.00   0.50    0.34    --  106.69 -94.00  90.00  142
 15  ω     34.00  71.00   0.50    0.34    --  106.69 -61.00  60.00   74
 16  ω     34.00  71.00   0.50    0.34    --  106.69 -61.00 -30.00   74
 17  ω   -119.00 -94.00   0.50    0.09    --  -46.75 -57.00  60.00   50
 18  ω   -121.00 -32.00   0.50    0.09    --  -46.75 -37.00  90.00  178
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1375237000
_diffrn_orient_matrix_UB_12      -0.0302686000
_diffrn_orient_matrix_UB_13      0.0305408000
_diffrn_orient_matrix_UB_21      0.0666532000
_diffrn_orient_matrix_UB_22      0.0096482000
_diffrn_orient_matrix_UB_23      -0.0740077000
_diffrn_orient_matrix_UB_31      0.0394839000
_diffrn_orient_matrix_UB_32      0.0894914000
_diffrn_orient_matrix_UB_33      0.0182925000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18036
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.115
_diffrn_reflns_theta_min         4.714
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.568
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.547
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.63a (Rigaku Oxford Diffraction, 2019)
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            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_description       plank
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.212
_exptl_crystal_size_mid          0.077
_exptl_crystal_size_min          0.074
_refine_diff_density_max         0.307
_refine_diff_density_min         -0.179
_refine_diff_density_rms         0.036
_refine_ls_extinction_coef       0.00061(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         3000
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0348
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0464P)²+1.0061P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.0928
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2725
_reflns_number_total             3000
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc02356k2.cif
_cod_data_source_block           hpd289
_cod_depositor_comments
'Adding full bibliography for 1571691--1571695.cif.'
_cod_database_code               1571691
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H N O'
_chemical_oxdiff_usercomment     129-7
_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   0.959
_shelx_estimated_absorpt_t_min   0.889
_reflns_odcompleteness_completeness 99.97
_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
2.a Ternary CH refined with riding coordinates:
 C2(H2), C1(H1A)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C3(H3A,H3B), C5(H5A,H5B), C4(H4A,H4B)
2.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C8(H8), C12(H12), C10(H10), C18(H18), C14(H14), C11(H11), C17(H17),
 C15(H15), C16(H16)
;
_olex2_exptl_crystal_mounting_method 'nylon loop'
_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 1.210
_oxdiff_exptl_absorpt_empirical_full_min 0.868
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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 0.57436(9) 0.54742(4) 0.40781(4) 0.0281(2) Uani 1 1 d . . . . .
N1 N 0.50570(9) 0.28889(5) 0.51402(4) 0.0194(2) Uani 1 1 d . . . . .
C7 C 0.49973(10) 0.22540(6) 0.39408(5) 0.0166(2) Uani 1 1 d . . . . .
C13 C 0.50885(10) 0.22541(6) 0.56317(5) 0.0178(2) Uani 1 1 d . . . . .
C2 C 0.59090(10) 0.36875(6) 0.41124(5) 0.0179(2) Uani 1 1 d . . . . .
H2 H 0.632274 0.359949 0.363067 0.021 Uiso 1 1 calc R U . . .
C1 C 0.57404(10) 0.28290(6) 0.44542(5) 0.0169(2) Uani 1 1 d . . . . .
H1A H 0.667778 0.259893 0.453793 0.020 Uiso 1 1 calc R U . . .
C9 C 0.50975(11) 0.13166(6) 0.29404(6) 0.0220(2) Uani 1 1 d . . . . .
H9 H 0.562442 0.101586 0.260322 0.026 Uiso 1 1 calc R U . . .
C8 C 0.57504(10) 0.18163(6) 0.34367(5) 0.0195(2) Uani 1 1 d . . . . .
H8 H 0.672172 0.185975 0.343204 0.023 Uiso 1 1 calc R U . . .
C12 C 0.35756(11) 0.21821(6) 0.39382(6) 0.0212(2) Uani 1 1 d . . . . .
H12 H 0.304812 0.246949 0.428374 0.025 Uiso 1 1 calc R U . . .
C10 C 0.36785(11) 0.12555(6) 0.29354(6) 0.0223(2) Uani 1 1 d . . . . .
H10 H 0.322989 0.091748 0.259412 0.027 Uiso 1 1 calc R U . . .
C6 C 0.45561(11) 0.41458(6) 0.39971(6) 0.0210(2) Uani 1 1 d . . . . .
H6A H 0.395321 0.381875 0.368066 0.025 Uiso 1 1 calc R U . . .
H6B H 0.408223 0.421793 0.445956 0.025 Uiso 1 1 calc R U . . .
C18 C 0.56087(11) 0.14709(6) 0.54678(6) 0.0215(2) Uani 1 1 d . . . . .
H18 H 0.595917 0.136272 0.500465 0.026 Uiso 1 1 calc R U . . .
C14 C 0.45742(11) 0.23914(7) 0.63212(6) 0.0217(2) Uani 1 1 d . . . . .
H14 H 0.421557 0.291716 0.644237 0.026 Uiso 1 1 calc R U . . .
C11 C 0.29213(11) 0.16933(6) 0.34344(6) 0.0242(2) Uani 1 1 d . . . . .
H11 H 0.194900 0.165843 0.343131 0.029 Uiso 1 1 calc R U . . .
C3 C 0.68981(11) 0.42403(6) 0.45280(6) 0.0224(2) Uani 1 1 d . . . . .
H3A H 0.654882 0.432364 0.501816 0.027 Uiso 1 1 calc R U . . .
H3B H 0.780675 0.397100 0.456016 0.027 Uiso 1 1 calc R U . . .
C17 C 0.56132(12) 0.08521(7) 0.59807(6) 0.0275(3) Uani 1 1 d . . . . .
H17 H 0.597070 0.032459 0.586434 0.033 Uiso 1 1 calc R U . . .
C5 C 0.48269(13) 0.49838(7) 0.36634(6) 0.0266(3) Uani 1 1 d . . . . .
H5A H 0.522027 0.490472 0.318177 0.032 Uiso 1 1 calc R U . . .
H5B H 0.394648 0.528086 0.360965 0.032 Uiso 1 1 calc R U . . .
C4 C 0.70409(13) 0.50682(7) 0.41567(6) 0.0286(3) Uani 1 1 d . . . . .
H4A H 0.766596 0.542395 0.443614 0.034 Uiso 1 1 calc R U . . .
H4B H 0.745411 0.498434 0.368016 0.034 Uiso 1 1 calc R U . . .
C15 C 0.45841(13) 0.17697(7) 0.68258(6) 0.0294(3) Uani 1 1 d . . . . .
H15 H 0.423373 0.187271 0.728982 0.035 Uiso 1 1 calc R U . . .
C16 C 0.51034(14) 0.09946(7) 0.66590(7) 0.0328(3) Uani 1 1 d . . . . .
H16 H 0.510827 0.056838 0.700598 0.039 Uiso 1 1 calc R U . . .
H1 H 0.4891(16) 0.3386(10) 0.5307(8) 0.039 Uiso 1 1 d . 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'
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 10 1 0.0787
-5 3 -5 0.0243
-1 -10 -2 0.1214
6 -1 5 0.0304
2 10 -1 0.0964
2 -2 -11 0.0432
-3 -9 4 0.0965
-2 3 11 0.0278
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
C5 O1 C4 110.62(8) . . ?
C13 N1 C1 122.05(8) . . ?
C13 N1 H1 116.7(10) . . ?
C1 N1 H1 117.4(10) . . ?
C8 C7 C1 119.39(9) . . ?
C12 C7 C1 121.83(9) . . ?
C12 C7 C8 118.71(9) . . ?
N1 C13 C18 122.48(9) . . ?
N1 C13 C14 119.19(9) . . ?
C18 C13 C14 118.33(9) . . ?
C1 C2 H2 106.8 . . ?
C6 C2 H2 106.8 . . ?
C6 C2 C1 113.96(8) . . ?
C6 C2 C3 109.29(8) . . ?
C3 C2 H2 106.8 . . ?
C3 C2 C1 112.64(8) . . ?
N1 C1 C7 112.49(8) . . ?
N1 C1 C2 110.89(8) . . ?
N1 C1 H1A 107.8 . . ?
C7 C1 C2 109.95(8) . . ?
C7 C1 H1A 107.8 . . ?
C2 C1 H1A 107.8 . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C10 C9 C8 120.22(9) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.75(10) . . ?
C9 C8 H8 119.6 . . ?
C7 C12 H12 119.7 . . ?
C11 C12 C7 120.53(9) . . ?
C11 C12 H12 119.7 . . ?
C9 C10 H10 120.3 . . ?
C9 C10 C11 119.31(9) . . ?
C11 C10 H10 120.3 . . ?
C2 C6 H6A 109.6 . . ?
C2 C6 H6B 109.6 . . ?
H6A C6 H6B 108.2 . . ?
C5 C6 C2 110.09(9) . . ?
C5 C6 H6A 109.6 . . ?
C5 C6 H6B 109.6 . . ?
C13 C18 H18 119.9 . . ?
C17 C18 C13 120.26(10) . . ?
C17 C18 H18 119.9 . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.77(10) . . ?
C15 C14 H14 119.6 . . ?
C12 C11 H11 119.8 . . ?
C10 C11 C12 120.45(10) . . ?
C10 C11 H11 119.8 . . ?
C2 C3 H3A 109.7 . . ?
C2 C3 H3B 109.7 . . ?
H3A C3 H3B 108.2 . . ?
C4 C3 C2 110.04(9) . . ?
C4 C3 H3A 109.7 . . ?
C4 C3 H3B 109.7 . . ?
C18 C17 H17 119.5 . . ?
C16 C17 C18 120.91(11) . . ?
C16 C17 H17 119.5 . . ?
O1 C5 C6 112.54(9) . . ?
O1 C5 H5A 109.1 . . ?
O1 C5 H5B 109.1 . . ?
C6 C5 H5A 109.1 . . ?
C6 C5 H5B 109.1 . . ?
H5A C5 H5B 107.8 . . ?
O1 C4 C3 111.87(9) . . ?
O1 C4 H4A 109.2 . . ?
O1 C4 H4B 109.2 . . ?
C3 C4 H4A 109.2 . . ?
C3 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.53(11) . . ?
C16 C15 H15 119.7 . . ?
C17 C16 C15 119.20(10) . . ?
C17 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
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 C5 1.4277(14) . ?
O1 C4 1.4343(15) . ?
N1 C13 1.3832(13) . ?
N1 C1 1.4526(13) . ?
N1 H1 0.881(16) . ?
C7 C1 1.5244(13) . ?
C7 C8 1.3925(14) . ?
C7 C12 1.3915(14) . ?
C13 C18 1.4031(14) . ?
C13 C14 1.4051(15) . ?
C2 H2 1.0000 . ?
C2 C1 1.5427(13) . ?
C2 C6 1.5302(14) . ?
C2 C3 1.5309(14) . ?
C1 H1A 1.0000 . ?
C9 H9 0.9500 . ?
C9 C8 1.3893(14) . ?
C9 C10 1.3876(15) . ?
C8 H8 0.9500 . ?
C12 H12 0.9500 . ?
C12 C11 1.3894(15) . ?
C10 H10 0.9500 . ?
C10 C11 1.3880(15) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C5 1.5205(14) . ?
C18 H18 0.9500 . ?
C18 C17 1.3910(15) . ?
C14 H14 0.9500 . ?
C14 C15 1.3837(15) . ?
C11 H11 0.9500 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.5201(15) . ?
C17 H17 0.9500 . ?
C17 C16 1.3856(18) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C15 H15 0.9500 . ?
C15 C16 1.3920(18) . ?
C16 H16 0.9500 . ?
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 C13 C18 C17 -179.79(10) . . . . ?
N1 C13 C14 C15 179.74(10) . . . . ?
C7 C12 C11 C10 1.38(16) . . . . ?
C13 N1 C1 C7 73.12(12) . . . . ?
C13 N1 C1 C2 -163.29(9) . . . . ?
C13 C18 C17 C16 0.21(17) . . . . ?
C13 C14 C15 C16 -0.08(17) . . . . ?
C2 C6 C5 O1 -56.60(12) . . . . ?
C2 C3 C4 O1 57.65(11) . . . . ?
C1 N1 C13 C18 -9.24(15) . . . . ?
C1 N1 C13 C14 171.19(9) . . . . ?
C1 C7 C8 C9 -177.03(9) . . . . ?
C1 C7 C12 C11 175.87(9) . . . . ?
C1 C2 C6 C5 179.67(8) . . . . ?
C1 C2 C3 C4 178.87(8) . . . . ?
C9 C10 C11 C12 -0.59(16) . . . . ?
C8 C7 C1 N1 -149.03(9) . . . . ?
C8 C7 C1 C2 86.85(11) . . . . ?
C8 C7 C12 C11 -1.05(15) . . . . ?
C8 C9 C10 C11 -0.49(16) . . . . ?
C12 C7 C1 N1 34.07(13) . . . . ?
C12 C7 C1 C2 -90.04(11) . . . . ?
C12 C7 C8 C9 -0.03(15) . . . . ?
C10 C9 C8 C7 0.80(15) . . . . ?
C6 C2 C1 N1 -58.37(11) . . . . ?
C6 C2 C1 C7 66.67(10) . . . . ?
C6 C2 C3 C4 -53.38(11) . . . . ?
C18 C13 C14 C15 0.15(15) . . . . ?
C18 C17 C16 C15 -0.14(18) . . . . ?
C14 C13 C18 C17 -0.21(15) . . . . ?
C14 C15 C16 C17 0.08(19) . . . . ?
C3 C2 C1 N1 66.88(11) . . . . ?
C3 C2 C1 C7 -168.08(8) . . . . ?
C3 C2 C6 C5 52.66(11) . . . . ?
C5 O1 C4 C3 -60.19(11) . . . . ?
C4 O1 C5 C6 59.78(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
-0.2262 10.4873 1.0179 -0.3175 0.0108 0.9482
-5.4644 3.3020 -4.8516 -0.9996 0.0267 -0.0090
-0.5902 -10.3696 -1.7870 0.1781 -0.0071 -0.9840
5.6542 -1.4111 5.2563 0.9808 -0.0258 0.1931
2.4082 9.7066 -0.8720 0.0107 0.3187 0.9478
2.1798 -2.1648 -11.1537 0.0247 0.9499 -0.3117
-2.9457 -8.5884 4.1755 -0.0176 -0.5882 -0.8085
-2.0948 2.5035 11.1193 -0.0243 -0.9384 0.3447
