#------------------------------------------------------------------------------
#$Date: 2020-08-18 01:12:44 +0300 (Tue, 18 Aug 2020) $
#$Revision: 255408 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/79/4517960.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_4517960
loop_
_publ_author_name
'Kumar, Inder'
'Gupta, Shiv Shankar'
'Kumar, Rakesh'
'Kumar, Rohit'
'Agrawal, Prakhar'
'Sahal, Dinkar'
'Sharma, Upendra'
_publ_section_title
;
 Photocatalytic Unsymmetrical Coupling of 2-Substituted Quinolines:
 Synthesis and Evaluation of the Antiplasmodial Potential of
 β-Norbenzomorphan Frameworks
;
_journal_name_full               'ACS Sustainable Chemistry & Engineering'
_journal_paper_doi               10.1021/acssuschemeng.0c03415
_journal_year                    2020
_chemical_formula_moiety         'C20 H18 N2'
_chemical_formula_sum            'C20 H18 N2'
_chemical_formula_weight         286.36
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2017-11-28
_audit_creation_method
;
Olex2 1.2-ac21
(compiled 2015.09.16 svn.r134, GUI svn.r4998)
;
_cell_angle_alpha                98.579(9)
_cell_angle_beta                 100.505(8)
_cell_angle_gamma                112.749(9)
_cell_formula_units_Z            2
_cell_length_a                   7.6889(7)
_cell_length_b                   9.7991(11)
_cell_length_c                   11.4575(12)
_cell_measurement_reflns_used    1295
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      66.8050
_cell_measurement_theta_min      5.0370
_cell_volume                     759.44(15)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9974
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω     -9.00  91.00   1.00    1.00    --   25.57  57.00 -60.00  100
  2  ω    104.00 148.00   1.00    1.00    --   66.78 111.00 -90.00   44
  3  ω    149.00 178.00   1.00    3.50    --  108.00 104.00-180.00   29
  4  ω    104.00 140.00   1.00    3.50    --  108.00 104.00-180.00   36
  5  ω    102.00 178.00   1.00    3.50    --  108.00 104.00-150.00   76
  6  ω    123.00 149.00   1.00    1.00    --   66.78 111.00  60.00   26
  7  ω    127.00 165.00   1.00    3.50    --  108.00 104.00  60.00   38
  8  ω    121.00 168.00   1.00    3.50    --  108.00 104.00 150.00   47
  9  ω    135.00 178.00   1.00    3.50    --  108.00  43.00  90.00   43
 10  ω    122.00 147.00   1.00    3.50    --  108.00 -54.00 120.00   25
 11  ω     93.00 119.00   1.00    3.50    --  108.00 -54.00 120.00   26
 12  ω     84.00 152.00   1.00    3.50    --  108.00 -43.00  90.00   68
 13  ω     71.00 176.00   1.00    3.50    --  108.00  11.00 150.00  105
 14  ω    104.00 170.00   1.00    3.50    --  108.00 138.00  90.00   66
 15  ω     65.00  91.00   1.00    3.50    --  108.00  43.00  90.00   26
 16  ω     29.00  56.00   1.00    3.50    --  108.00 -43.00  90.00   27
 17  ω     42.00  70.00   1.00    3.50    --  108.00 -54.00 120.00   28
 18  ω     24.00 113.00   1.00    3.50    --  108.00-104.00  30.00   89
 19  ω     29.00 119.00   1.00    3.50    --  108.00-130.00 -37.00   90
 20  ω     35.00  94.00   1.00    1.00    --   66.78 -94.00-150.00   59
 21  ω     13.00 110.00   1.00    1.00    --   66.78-111.00  30.00   97
 22  ω     22.00 146.00   1.00    3.50    --  108.00 -89.00 120.00  124
 23  ω     35.00  88.00   1.00    1.00    --   25.57  57.00  60.00   53
 24  ω     15.00 149.00   1.00    1.00    --   66.78  30.00 -30.00  134
 25  ω     68.00 155.00   1.00    3.50    --  108.00  54.00-180.00   87
 26  ω     57.00  95.00   1.00    1.00    --   25.57  57.00-180.00   38
 27  ω     27.00 145.00   1.00    1.00    --   66.78  45.00-120.00  118
 28  ω     -4.00  31.00   1.00    1.00    --   25.57  57.00  60.00   35
 29  ω    -13.00 111.00   1.00    1.00    --   66.78 -45.00   0.00  124
 30  ω     -5.00  49.00   1.00    1.00    --   25.57  57.00-180.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0603886000
_diffrn_orient_matrix_UB_12      0.0219867000
_diffrn_orient_matrix_UB_13      -0.1193306000
_diffrn_orient_matrix_UB_21      0.0501063000
_diffrn_orient_matrix_UB_22      0.1712009000
_diffrn_orient_matrix_UB_23      0.0379456000
_diffrn_orient_matrix_UB_31      0.2110874000
_diffrn_orient_matrix_UB_32      0.0328721000
_diffrn_orient_matrix_UB_33      0.0647065000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4219
_diffrn_reflns_theta_full        66.91
_diffrn_reflns_theta_max         66.91
_diffrn_reflns_theta_min         5.04
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.568
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.552
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
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_density_diffrn    1.252
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       triclinic
_exptl_crystal_F_000             304
_exptl_crystal_size_max          0.341
_exptl_crystal_size_mid          0.107
_exptl_crystal_size_min          0.089
_refine_diff_density_max         0.227
_refine_diff_density_min         -0.193
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         2668
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0486
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0853P)²+0.0416P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1305
_refine_ls_wR_factor_ref         0.1495
_reflns_number_gt                2005
_reflns_number_total             2668
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            sc0c03415_si_002.cif
_cod_data_source_block           usinb4_75_1
_cod_original_cell_volume        759.45(13)
_cod_database_code               4517960
_chemical_oxdiff_formula         'C40 H36 N4'
_reflns_odcompleteness_completeness 98.38
_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, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Riding coordinates:
 N14(H14)
2.b Ternary CH refined with riding coordinates:
 C13(H13)
2.c Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B)
2.d Aromatic/amide H refined with riding coordinates:
 C6(H6), C17(H17), C20(H20), C3(H3), C18(H18), C4(H4), C19(H19), C5(H5)
2.e Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C15(H15A,H15B,H15C)
;
_olex2_date_sample_data_collection 2017-11-28
_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 1.263
_oxdiff_exptl_absorpt_empirical_full_min 0.840
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
N1 N 0.0620(2) 0.13924(15) 0.86154(14) 0.0493(4) Uani 1 d . . .
C7 C 0.0309(3) -0.0452(2) 0.68069(16) 0.0454(4) Uani 1 d . . .
N14 N -0.3538(2) -0.33951(16) 0.85181(14) 0.0515(4) Uani 1 d . . .
H14 H -0.2963 -0.2961 0.9279 0.062 Uiso 1 d . . R
C21 C -0.2532(3) -0.41477(18) 0.80062(16) 0.0467(4) Uani 1 d . . .
C2 C 0.1328(3) 0.09671(19) 0.76836(17) 0.0484(4) Uani 1 d . . .
C10 C -0.1088(3) 0.04493(18) 0.87223(16) 0.0440(4) Uani 1 d . . .
C16 C -0.2246(3) -0.40729(18) 0.68388(15) 0.0452(4) Uani 1 d . . .
C8 C -0.1527(3) -0.14218(18) 0.69332(15) 0.0428(4) Uani 1 d . . .
C11 C -0.4083(3) -0.2353(2) 0.78831(17) 0.0482(4) Uani 1 d . . .
C9 C -0.2213(2) -0.09964(18) 0.78823(16) 0.0422(4) Uani 1 d . . .
C13 C -0.2910(3) -0.3034(2) 0.62161(16) 0.0479(4) Uani 1 d . . .
H13 H -0.2994 -0.3212 0.5339 0.057 Uiso 1 calc . . R
C6 C 0.1155(3) -0.0803(2) 0.58793(18) 0.0572(5) Uani 1 d . . .
H6 H 0.0504 -0.1737 0.5307 0.069 Uiso 1 calc . . R
C17 C -0.1306(3) -0.4869(2) 0.63362(18) 0.0555(5) Uani 1 d . . .
H17 H -0.1131 -0.4823 0.5559 0.067 Uiso 1 calc . . R
C20 C -0.1831(3) -0.5025(2) 0.86406(19) 0.0589(5) Uani 1 d . . .
H20 H -0.2005 -0.5086 0.9416 0.071 Uiso 1 calc . . R
C22 C -0.1800(3) 0.1015(2) 0.97412(18) 0.0562(5) Uani 1 d . . .
H22A H -0.0759 0.1926 1.0280 0.084 Uiso 1 calc . . GR
H22B H -0.2223 0.0247 1.0189 0.084 Uiso 1 calc . . GR
H22C H -0.2875 0.1234 0.9407 0.084 Uiso 1 calc . . GR
C3 C 0.3152(3) 0.1993(2) 0.7584(2) 0.0656(6) Uani 1 d . . .
H3 H 0.3830 0.2934 0.8145 0.079 Uiso 1 calc . . R
C18 C -0.0622(3) -0.5731(2) 0.6976(2) 0.0649(6) Uani 1 d . . .
H18 H 0.0008 -0.6262 0.6632 0.078 Uiso 1 calc . . R
C4 C 0.3929(3) 0.1624(3) 0.6679(2) 0.0737(6) Uani 1 d . . .
H4 H 0.5139 0.2311 0.6634 0.088 Uiso 1 calc . . R
C19 C -0.0886(3) -0.5795(2) 0.8128(2) 0.0657(6) Uani 1 d . . .
H19 H -0.0420 -0.6367 0.8564 0.079 Uiso 1 calc . . R
C15 C -0.5621(3) -0.2056(3) 0.8388(2) 0.0719(7) Uani 1 d . . .
H15A H -0.6807 -0.2977 0.8160 0.108 Uiso 1 calc . . GR
H15B H -0.5863 -0.1280 0.8061 0.108 Uiso 1 calc . . GR
H15C H -0.5168 -0.1721 0.9264 0.108 Uiso 1 calc . . GR
C5 C 0.2932(4) 0.0224(3) 0.5815(2) 0.0709(6) Uani 1 d . . .
H5 H 0.3476 -0.0012 0.5195 0.085 Uiso 1 calc . . R
C12 C -0.4816(3) -0.3154(2) 0.65137(18) 0.0544(5) Uani 1 d . . .
H12A H -0.5746 -0.4208 0.6370 0.065 Uiso 1 calc . . R
H12B H -0.5410 -0.2628 0.6042 0.065 Uiso 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 0.0181 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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
3 2 1 0.0614
-3 6 -2 0.1698
1 3 -7 0.0545
-1 -3 7 0.0545
2 3 2 0.0394
4 -2 2 0.1000
1 0 6 0.0557
-1 1 7 0.0441
-2 -2 7 0.0447
-3 -1 -2 0.0543
-3 -2 -3 0.0492
2 -5 -4 0.1165
-1 0 -7 0.0332
2 -1 -7 0.0590
2 3 -7 0.0377
1 5 2 0.0660
-3 -3 4 0.0478
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
C10 N1 C2 119.36(15) . . ?
C8 C7 C2 116.21(16) . . ?
C6 C7 C2 119.27(17) . . ?
C6 C7 C8 124.52(17) . . ?
C21 N14 H14 110.8 . . ?
C21 N14 C11 119.09(15) . . ?
C11 N14 H14 110.8 . . ?
N14 C21 C16 121.01(17) . . ?
C20 C21 N14 120.49(17) . . ?
C20 C21 C16 118.48(18) . . ?
N1 C2 C7 123.04(16) . . ?
N1 C2 C3 118.44(18) . . ?
C3 C2 C7 118.52(18) . . ?
N1 C10 C9 121.43(16) . . ?
N1 C10 C22 116.33(15) . . ?
C9 C10 C22 122.20(16) . . ?
C21 C16 C13 116.89(16) . . ?
C17 C16 C21 119.89(18) . . ?
C17 C16 C13 123.14(17) . . ?
C7 C8 C13 129.60(16) . . ?
C9 C8 C7 120.38(16) . . ?
C9 C8 C13 109.77(15) . . ?
N14 C11 C9 108.98(14) . . ?
N14 C11 C15 108.72(17) . . ?
N14 C11 C12 106.14(15) . . ?
C9 C11 C12 99.85(14) . . ?
C15 C11 C9 119.23(16) . . ?
C15 C11 C12 112.99(17) . . ?
C10 C9 C11 131.64(16) . . ?
C8 C9 C10 119.56(16) . . ?
C8 C9 C11 108.47(14) . . ?
C16 C13 C8 105.96(13) . . ?
C16 C13 H13 113.7 . . ?
C16 C13 C12 108.01(15) . . ?
C8 C13 H13 113.7 . . ?
C8 C13 C12 100.76(14) . . ?
C12 C13 H13 113.7 . . ?
C7 C6 H6 119.8 . . ?
C5 C6 C7 120.4(2) . . ?
C5 C6 H6 119.8 . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.9(2) . . ?
C18 C17 H17 119.6 . . ?
C21 C20 H20 119.7 . . ?
C19 C20 C21 120.6(2) . . ?
C19 C20 H20 119.7 . . ?
C10 C22 H22A 109.5 . . ?
C10 C22 H22B 109.5 . . ?
C10 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.9(2) . . ?
C4 C3 H3 119.6 . . ?
C17 C18 H18 120.3 . . ?
C19 C18 C17 119.3(2) . . ?
C19 C18 H18 120.3 . . ?
C3 C4 H4 119.6 . . ?
C3 C4 C5 120.8(2) . . ?
C5 C4 H4 119.6 . . ?
C20 C19 C18 120.8(2) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C6 C5 C4 120.1(2) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C11 C12 H12A 111.5 . . ?
C11 C12 H12B 111.5 . . ?
C13 C12 C11 101.24(14) . . ?
C13 C12 H12A 111.5 . . ?
C13 C12 H12B 111.5 . . ?
H12A C12 H12B 109.3 . . ?
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
N1 C2 1.365(2) . ?
N1 C10 1.322(2) . ?
C7 C2 1.418(3) . ?
C7 C8 1.412(2) . ?
C7 C6 1.410(3) . ?
N14 H14 0.8599 . ?
N14 C21 1.401(2) . ?
N14 C11 1.479(2) . ?
C21 C16 1.402(2) . ?
C21 C20 1.400(3) . ?
C2 C3 1.412(3) . ?
C10 C9 1.422(2) . ?
C10 C22 1.498(2) . ?
C16 C13 1.514(2) . ?
C16 C17 1.385(3) . ?
C8 C9 1.371(2) . ?
C8 C13 1.516(2) . ?
C11 C9 1.535(2) . ?
C11 C15 1.511(2) . ?
C11 C12 1.537(3) . ?
C13 H13 0.9800 . ?
C13 C12 1.530(3) . ?
C6 H6 0.9300 . ?
C6 C5 1.371(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.384(3) . ?
C20 H20 0.9300 . ?
C20 C19 1.375(3) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C3 H3 0.9300 . ?
C3 C4 1.358(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.378(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.399(4) . ?
C19 H19 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C5 H5 0.9300 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
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 C2 C3 C4 179.61(19) . . . . ?
N1 C10 C9 C8 -0.6(3) . . . . ?
N1 C10 C9 C11 171.91(17) . . . . ?
C7 C2 C3 C4 -0.8(3) . . . . ?
C7 C8 C9 C10 1.8(3) . . . . ?
C7 C8 C9 C11 -172.33(15) . . . . ?
C7 C8 C13 C16 86.4(2) . . . . ?
C7 C8 C13 C12 -161.17(18) . . . . ?
C7 C6 C5 C4 0.6(3) . . . . ?
N14 C21 C16 C13 5.3(2) . . . . ?
N14 C21 C16 C17 -177.82(15) . . . . ?
N14 C21 C20 C19 178.37(17) . . . . ?
N14 C11 C9 C10 -90.5(2) . . . . ?
N14 C11 C9 C8 82.64(17) . . . . ?
N14 C11 C12 C13 -70.95(17) . . . . ?
C21 N14 C11 C9 -64.90(19) . . . . ?
C21 N14 C11 C15 163.66(15) . . . . ?
C21 N14 C11 C12 41.8(2) . . . . ?
C21 C16 C13 C8 69.26(19) . . . . ?
C21 C16 C13 C12 -38.02(19) . . . . ?
C21 C16 C17 C18 -0.6(3) . . . . ?
C21 C20 C19 C18 -0.5(3) . . . . ?
C2 N1 C10 C9 -0.4(3) . . . . ?
C2 N1 C10 C22 -178.04(16) . . . . ?
C2 C7 C8 C9 -1.8(2) . . . . ?
C2 C7 C8 C13 -175.47(17) . . . . ?
C2 C7 C6 C5 -0.8(3) . . . . ?
C2 C3 C4 C5 0.7(4) . . . . ?
C10 N1 C2 C7 0.3(3) . . . . ?
C10 N1 C2 C3 179.80(17) . . . . ?
C16 C21 C20 C19 -0.1(3) . . . . ?
C16 C13 C12 C11 69.72(17) . . . . ?
C16 C17 C18 C19 0.0(3) . . . . ?
C8 C7 C2 N1 0.9(3) . . . . ?
C8 C7 C2 C3 -178.68(17) . . . . ?
C8 C7 C6 C5 178.72(19) . . . . ?
C8 C13 C12 C11 -41.13(17) . . . . ?
C11 N14 C21 C16 -7.7(2) . . . . ?
C11 N14 C21 C20 173.83(16) . . . . ?
C9 C8 C13 C16 -87.75(17) . . . . ?
C9 C8 C13 C12 24.68(19) . . . . ?
C9 C11 C12 C13 42.25(17) . . . . ?
C13 C16 C17 C18 176.03(17) . . . . ?
C13 C8 C9 C10 176.54(15) . . . . ?
C13 C8 C9 C11 2.45(19) . . . . ?
C6 C7 C2 N1 -179.55(16) . . . . ?
C6 C7 C2 C3 0.9(3) . . . . ?
C6 C7 C8 C9 178.57(17) . . . . ?
C6 C7 C8 C13 5.0(3) . . . . ?
C17 C16 C13 C8 -107.48(18) . . . . ?
C17 C16 C13 C12 145.24(17) . . . . ?
C17 C18 C19 C20 0.5(3) . . . . ?
C20 C21 C16 C13 -176.21(15) . . . . ?
C20 C21 C16 C17 0.6(2) . . . . ?
C22 C10 C9 C8 176.88(16) . . . . ?
C22 C10 C9 C11 -10.6(3) . . . . ?
C3 C4 C5 C6 -0.6(4) . . . . ?
C15 C11 C9 C10 35.1(3) . . . . ?
C15 C11 C9 C8 -151.81(19) . . . . ?
C15 C11 C12 C13 169.98(16) . . . . ?
C12 C11 C9 C10 158.54(18) . . . . ?
C12 C11 C9 C8 -28.34(18) . . . . ?
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
2.9990 2.0004 0.9960 0.1062 0.5305 0.7633
-2.9994 6.0006 -2.0005 0.1895 0.8011 -0.5653
1.0011 3.0018 -7.0042 0.9623 0.2983 -0.1432
-1.0011 -3.0018 7.0042 -0.9623 -0.2983 0.1432
1.9989 3.0002 1.9967 -0.0516 0.6896 0.6498
3.9989 -2.0001 1.9973 -0.0408 -0.0663 0.9076
0.9985 -0.0010 6.0002 -0.6557 0.2775 0.5990
-1.0014 0.9986 7.0020 -0.8741 0.3865 0.2745
-2.0009 -2.0018 7.0047 -1.0007 -0.1772 -0.0349
-2.9988 -1.0001 -1.9967 0.0352 -0.3972 -0.7951
-2.9986 -2.0000 -2.9964 0.1325 -0.6064 -0.8926
2.0008 -4.9995 -4.0002 0.4883 -0.9075 -0.0008
-0.9983 0.0012 -7.0004 0.7751 -0.3154 -0.6637
2.0011 -0.9985 -7.0031 0.9346 -0.3364 -0.0636
2.0008 3.0019 -7.0052 1.0228 0.3484 0.0677
0.9990 5.0003 1.9967 -0.0680 0.9819 0.5044
-3.0000 -3.0015 4.0057 -0.7252 -0.5122 -0.4727
