#------------------------------------------------------------------------------
#$Date: 2024-07-05 18:34:17 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/83/7248389.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_7248389
loop_
_publ_author_name
'Sehlangia, Suman'
'Dogra, Surbhi'
'Mondal, Prosenjit'
'Pradeep, Chullikkattil P.'
_publ_section_title
;
 New 8-hydroxy quinoline-polycyclic aromatic hydrocarbon (PAH) conjugates
 and their sulfonated derivatives: effects of sulfonation and PAH size on
 their structural, supramolecular and cytotoxic properties
;
_journal_issue                   18
_journal_name_full               CrystEngComm
_journal_page_first              2361
_journal_page_last               2372
_journal_paper_doi               10.1039/D4CE00105B
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C27 H17 N O'
_chemical_formula_sum            'C27 H17 N O'
_chemical_formula_weight         371.442
_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'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     iterative
_audit_creation_date             2021-04-17
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2024-01-16 deposited with the CCDC.	2024-04-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.494(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.5838(15)
_cell_length_b                   6.6875(6)
_cell_length_c                   18.8389(19)
_cell_measurement_reflns_used    1539
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      66.3570
_cell_measurement_theta_min      4.9090
_cell_volume                     1872.5(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_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 0.9859
_diffrn_measured_fraction_theta_max 0.9859
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     57.00 118.00   1.00    1.00    --   25.57 178.00  30.00   61
  2  ω    -16.00 108.00   1.00    1.00    --   25.57  77.00   0.00  124
  3  ω     35.00 133.00   1.00    3.50    --   66.78  61.00   0.00   98
  4  ω    103.00 148.00   1.00    3.50    --   66.78 111.00-180.00   45
  5  ω    -13.00  76.00   1.00    3.50    --   66.78 -45.00-150.00   89
  6  ω     75.00 148.00   1.00    3.50    --   66.78 178.00 120.00   73
  7  ω     77.00 147.00   1.00    3.50    --   66.78 178.00 -90.00   70
  8  ω     28.00  99.00   1.00   10.00    --  108.00-104.00-180.00   71
  9  ω    100.00 134.00   1.00   10.00    --  108.00 138.00-150.00   34
 10  ω     98.00 124.00   1.00   10.00    --  108.00 -57.00-165.00   26
 11  ω     45.00  71.00   1.00   10.00    --  108.00 -57.00-165.00   26
 12  ω    109.00 137.00   1.00   10.00    --  108.00 -65.00-120.00   28
 13  ω     95.00 177.00   1.00   10.00    --  108.00 138.00-120.00   82
 14  ω     24.00 110.00   1.00   10.00    --  108.00-104.00-120.00   86
 15  ω     25.00  56.00   1.00   10.00    --  108.00 -11.00 120.00   31
 16  ω     36.00 107.00   1.00   10.00    --  108.00 -65.00-120.00   71
 17  ω     84.00 111.00   1.00   10.00    --  108.00 -11.00 120.00   27
 18  ω    128.00 178.00   1.00   10.00    --  108.00 -11.00 120.00   50
 19  ω     68.00 165.00   1.00   10.00    --  108.00  54.00   0.00   97
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0701482000
_diffrn_orient_matrix_UB_12      0.0135281000
_diffrn_orient_matrix_UB_13      -0.0425751000
_diffrn_orient_matrix_UB_21      -0.0591406000
_diffrn_orient_matrix_UB_22      0.1546947000
_diffrn_orient_matrix_UB_23      -0.0533883000
_diffrn_orient_matrix_UB_31      0.0480949000
_diffrn_orient_matrix_UB_32      0.1703778000
_diffrn_orient_matrix_UB_33      0.0517941000
_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  0.0200
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_Laue_measured_fraction_full 0.9859
_diffrn_reflns_Laue_measured_fraction_max 0.9859
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5854
_diffrn_reflns_point_group_measured_fraction_full 0.9859
_diffrn_reflns_point_group_measured_fraction_max 0.9859
_diffrn_reflns_theta_full        66.8890
_diffrn_reflns_theta_max         66.89
_diffrn_reflns_theta_min         4.92
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.623
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.566
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (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_density_diffrn    1.318
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       monoclinic
_exptl_crystal_F_000             778.300
_exptl_crystal_size_max          0.211
_exptl_crystal_size_mid          0.196
_exptl_crystal_size_min          0.111
_refine_diff_density_max         0.1510
_refine_diff_density_min         -0.1675
_refine_diff_density_rms         0.0393
_refine_ls_d_res_high            0.8382
_refine_ls_d_res_low             8.9838
_refine_ls_goodness_of_fit_ref   1.0493
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    34
_refine_ls_number_parameters     263
_refine_ls_number_reflns         3275
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0493
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.0003
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0647P)²+0.1382P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1143
_refine_ls_wR_factor_ref         0.1357
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -18
_reflns_limit_k_max              7
_reflns_limit_k_min              0
_reflns_limit_l_max              22
_reflns_limit_l_min              -11
_reflns_number_gt                2325
_reflns_number_total             3275
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4ce00105b2.cif
_cod_data_source_block           SY_Pyrene_Rt_Cu
_cod_depositor_comments
'Adding full bibliography for 7248386--7248390.cif.'
_cod_original_sg_symbol_Hall     '-P 2ybc (x-z,y,z)'
_cod_database_code               7248389
_chemical_oxdiff_formula         'C108  H68  N4  O4  '
_reflns_odcompleteness_completeness 98.14
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C2(H2), C13(H13), C24(H24), C23(H23), C3(H3), C14(H14),
 C21(H21), C19(H19), C20(H20), C17(H17), C5(H5), C16(H16), C6(H6), C7(H7)
2.b Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_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 1.331
_oxdiff_exptl_absorpt_empirical_full_min 0.870
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 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_refinement_flags_posn
N1 N 0.28075(10) 0.3168(2) 0.40510(9) 0.0591(4) Uani 1.000000 .
O1 O 0.16112(12) 0.3231(3) 0.48040(11) 0.0900(5) Uani 1.000000 .
H1 H 0.1993(16) 0.403(2) 0.4766(17) 0.1350(8) Uiso 1.000000 GR
C25 C 0.53655(11) 0.8347(3) 0.30541(10) 0.0533(4) Uani 1.000000 .
C27 C 0.60973(11) 1.1297(3) 0.26852(11) 0.0563(4) Uani 1.000000 .
C26 C 0.58615(10) 1.0164(3) 0.32386(10) 0.0535(4) Uani 1.000000 .
C12 C 0.51191(12) 0.7291(3) 0.36101(11) 0.0575(4) Uani 1.000000 .
C15 C 0.61214(12) 1.0881(3) 0.39871(11) 0.0601(5) Uani 1.000000 .
C9 C 0.22986(12) 0.1501(3) 0.40130(10) 0.0575(4) Uani 1.000000 .
C22 C 0.58509(11) 1.0594(3) 0.19403(11) 0.0613(5) Uani 1.000000 .
C1 C 0.34274(12) 0.3166(3) 0.36960(10) 0.0577(4) Uani 1.000000 .
C10 C 0.39751(13) 0.4969(3) 0.37912(12) 0.0623(5) Uani 1.000000 .
H10 H 0.38934(13) 0.5894(3) 0.41339(12) 0.0748(6) Uiso 1.000000 R
C11 C 0.45786(12) 0.5456(3) 0.34480(11) 0.0612(5) Uani 1.000000 .
H11 H 0.46617(12) 0.4590(3) 0.30878(11) 0.0734(6) Uiso 1.000000 R
C2 C 0.35464(13) 0.1499(3) 0.32742(11) 0.0630(5) Uani 1.000000 .
H2 H 0.39847(13) 0.1534(3) 0.30311(11) 0.0757(6) Uiso 1.000000 R
C4 C 0.23714(12) -0.0233(3) 0.36041(11) 0.0610(5) Uani 1.000000 .
C18 C 0.65815(12) 1.3115(3) 0.28748(13) 0.0644(5) Uani 1.000000 .
C13 C 0.53915(13) 0.8036(3) 0.43336(11) 0.0655(5) Uani 1.000000 .
H13 H 0.52406(13) 0.7331(3) 0.47045(11) 0.0786(6) Uiso 1.000000 R
C24 C 0.51173(13) 0.7718(3) 0.22903(11) 0.0622(5) Uani 1.000000 .
H24 H 0.47829(13) 0.6553(3) 0.21514(11) 0.0746(6) Uiso 1.000000 R
C23 C 0.53568(13) 0.8773(3) 0.17687(11) 0.0666(5) Uani 1.000000 .
H23 H 0.51943(13) 0.8296(3) 0.12826(11) 0.0799(6) Uiso 1.000000 R
C3 C 0.30233(14) -0.0156(3) 0.32219(12) 0.0659(5) Uani 1.000000 .
H3 H 0.30952(14) -0.1237(3) 0.29343(12) 0.0790(6) Uiso 1.000000 R
C14 C 0.58764(14) 0.9779(3) 0.45188(11) 0.0677(5) Uani 1.000000 .
H14 H 0.60426(14) 1.0225(3) 0.50089(11) 0.0812(6) Uiso 1.000000 R
C8 C 0.16731(14) 0.1536(3) 0.44260(12) 0.0685(5) Uani 1.000000 .
C21 C 0.61016(14) 1.1709(4) 0.14082(13) 0.0733(6) Uani 1.000000 .
H21 H 0.59530(14) 1.1252(4) 0.09200(13) 0.0879(7) Uiso 1.000000 R
C19 C 0.67980(14) 1.4185(4) 0.23185(15) 0.0763(6) Uani 1.000000 .
H19 H 0.71030(14) 1.5394(4) 0.24354(15) 0.0915(7) Uiso 1.000000 R
C20 C 0.65692(15) 1.3488(4) 0.15997(15) 0.0803(7) Uani 1.000000 .
H20 H 0.67297(15) 1.4216(4) 0.12387(15) 0.0963(8) Uiso 1.000000 R
C17 C 0.68307(14) 1.3771(3) 0.36325(14) 0.0745(6) Uani 1.000000 .
H17 H 0.71498(14) 1.4958(3) 0.37632(14) 0.0894(7) Uiso 1.000000 R
C5 C 0.18309(14) -0.1905(3) 0.36336(13) 0.0749(6) Uani 1.000000 .
H5 H 0.18739(14) -0.3064(3) 0.33737(13) 0.0899(7) Uiso 1.000000 R
C16 C 0.66151(14) 1.2714(4) 0.41569(13) 0.0731(6) Uani 1.000000 .
H16 H 0.67905(14) 1.3181(4) 0.46443(13) 0.0878(7) Uiso 1.000000 R
C6 C 0.12447(16) -0.1815(4) 0.40448(15) 0.0832(7) Uani 1.000000 .
H6 H 0.08936(16) -0.2928(4) 0.40625(15) 0.0999(8) Uiso 1.000000 R
C7 C 0.11583(15) -0.0106(4) 0.44377(14) 0.0811(6) Uani 1.000000 .
H7 H 0.07487(15) -0.0082(4) 0.47090(14) 0.0973(8) Uiso 1.000000 R
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -4 0 0.1003
3 0 10 0.1075
10 0 -7 0.0738
0 -4 -3 0.1009
-6 0 -7 0.0993
-1 4 3 0.0850
6 -1 7 0.0900
-6 -1 11 0.0493
3 -2 8 0.0682
6 -3 -8 0.0732
10 -1 -5 0.0608
6 2 -10 0.0691
3 -1 -12 0.0735
-8 0 9 0.0445
7 1 -11 0.0575
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 C9 118.29(17) . . ?
C8 O1 H1 109.5 . . ?
C12 C25 C26 119.65(17) . . ?
C24 C25 C26 117.21(16) . . ?
C24 C25 C12 123.11(17) . . ?
C22 C27 C26 119.69(17) . . ?
C18 C27 C26 120.43(18) . . ?
C18 C27 C22 119.88(18) . . ?
C27 C26 C25 121.02(17) . . ?
C15 C26 C25 119.93(17) . . ?
C15 C26 C27 119.05(17) . . ?
C11 C12 C25 122.14(17) . . ?
C13 C12 C25 118.53(18) . . ?
C13 C12 C11 119.33(17) . . ?
C14 C15 C26 118.49(18) . . ?
C16 C15 C26 118.81(19) . . ?
C16 C15 C14 122.69(19) . . ?
C4 C9 N1 124.07(17) . . ?
C8 C9 N1 116.40(18) . . ?
C8 C9 C4 119.52(18) . . ?
C23 C22 C27 118.33(17) . . ?
C21 C22 C27 118.8(2) . . ?
C21 C22 C23 122.8(2) . . ?
C10 C1 N1 115.12(18) . . ?
C2 C1 N1 121.43(18) . . ?
C2 C1 C10 123.44(17) . . ?
H10 C10 C1 116.00(11) . . ?
C11 C10 C1 128.0(2) . . ?
C11 C10 H10 116.00(13) . . ?
C10 C11 C12 123.2(2) . . ?
H11 C11 C12 118.38(11) . . ?
H11 C11 C10 118.38(13) . . ?
H2 C2 C1 119.82(11) . . ?
C3 C2 C1 120.36(18) . . ?
C3 C2 H2 119.82(12) . . ?
C3 C4 C9 115.81(18) . . ?
C5 C4 C9 118.78(19) . . ?
C5 C4 C3 125.3(2) . . ?
C19 C18 C27 118.8(2) . . ?
C17 C18 C27 118.55(19) . . ?
C17 C18 C19 122.6(2) . . ?
H13 C13 C12 118.87(12) . . ?
C14 C13 C12 122.27(19) . . ?
C14 C13 H13 118.87(12) . . ?
H24 C24 C25 119.14(11) . . ?
C23 C24 C25 121.72(19) . . ?
C23 C24 H24 119.14(13) . . ?
C24 C23 C22 122.0(2) . . ?
H23 C23 C22 118.99(11) . . ?
H23 C23 C24 118.99(13) . . ?
C4 C3 C2 120.00(19) . . ?
H3 C3 C2 120.00(12) . . ?
H3 C3 C4 120.00(12) . . ?
C13 C14 C15 121.11(19) . . ?
H14 C14 C15 119.44(12) . . ?
H14 C14 C13 119.44(12) . . ?
C9 C8 O1 118.05(18) . . ?
C7 C8 O1 121.9(2) . . ?
C7 C8 C9 120.0(2) . . ?
H21 C21 C22 119.65(14) . . ?
C20 C21 C22 120.7(2) . . ?
C20 C21 H21 119.65(14) . . ?
H19 C19 C18 119.40(14) . . ?
C20 C19 C18 121.2(2) . . ?
C20 C19 H19 119.40(14) . . ?
C19 C20 C21 120.6(2) . . ?
H20 C20 C21 119.72(14) . . ?
H20 C20 C19 119.72(14) . . ?
H17 C17 C18 119.27(12) . . ?
C16 C17 C18 121.5(2) . . ?
C16 C17 H17 119.27(14) . . ?
H5 C5 C4 120.11(13) . . ?
C6 C5 C4 119.8(2) . . ?
C6 C5 H5 120.11(14) . . ?
C17 C16 C15 121.7(2) . . ?
H16 C16 C15 119.16(13) . . ?
H16 C16 C17 119.16(14) . . ?
H6 C6 C5 119.10(14) . . ?
C7 C6 C5 121.8(2) . . ?
C7 C6 H6 119.10(13) . . ?
C6 C7 C8 120.1(2) . . ?
H7 C7 C8 119.95(14) . . ?
H7 C7 C6 119.95(13) . . ?
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 C9 1.357(2) . ?
N1 C1 1.330(2) . ?
O1 H1 0.8200 . ?
O1 C8 1.358(3) . ?
C25 C26 1.426(3) . ?
C25 C12 1.409(3) . ?
C25 C24 1.436(3) . ?
C27 C26 1.424(3) . ?
C27 C22 1.419(3) . ?
C27 C18 1.419(3) . ?
C26 C15 1.428(3) . ?
C12 C11 1.468(3) . ?
C12 C13 1.392(3) . ?
C15 C14 1.386(3) . ?
C15 C16 1.431(3) . ?
C9 C4 1.415(3) . ?
C9 C8 1.418(3) . ?
C22 C23 1.426(3) . ?
C22 C21 1.396(3) . ?
C1 C10 1.457(3) . ?
C1 C2 1.413(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.332(3) . ?
C11 H11 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.360(3) . ?
C4 C3 1.412(3) . ?
C4 C5 1.411(3) . ?
C18 C19 1.391(3) . ?
C18 C17 1.431(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.376(3) . ?
C24 H24 0.9300 . ?
C24 C23 1.350(3) . ?
C23 H23 0.9300 . ?
C3 H3 0.9300 . ?
C14 H14 0.9300 . ?
C8 C7 1.364(3) . ?
C21 H21 0.9300 . ?
C21 C20 1.385(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.374(3) . ?
C20 H20 0.9300 . ?
C17 H17 0.9300 . ?
C17 C16 1.337(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.365(3) . ?
C16 H16 0.9300 . ?
C6 H6 0.9300 . ?
C6 C7 1.390(4) . ?
C7 H7 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 C9 C4 C3 0.1(2) . . . . ?
N1 C9 C4 C5 177.31(19) . . . . ?
N1 C9 C8 O1 2.0(2) . . . . ?
N1 C9 C8 C7 -177.75(19) . . . . ?
N1 C1 C10 C11 -172.91(17) . . . . ?
N1 C1 C2 C3 0.0(2) . . . . ?
O1 C8 C9 C4 -179.12(19) . . . . ?
O1 C8 C7 C6 -179.8(2) . . . . ?
C25 C26 C27 C22 -1.20(19) . . . . ?
C25 C26 C27 C18 179.22(16) . . . . ?
C25 C26 C15 C14 -0.32(19) . . . . ?
C25 C26 C15 C16 -179.69(17) . . . . ?
C25 C12 C11 C10 -145.24(19) . . . . ?
C25 C12 C13 C14 1.2(2) . . . . ?
C25 C24 C23 C22 -1.5(2) . . . . ?
C27 C26 C15 C14 179.07(17) . . . . ?
C27 C26 C15 C16 -0.31(19) . . . . ?
C27 C22 C23 C24 0.3(2) . . . . ?
C27 C22 C21 C20 -1.1(2) . . . . ?
C27 C18 C19 C20 -1.5(2) . . . . ?
C27 C18 C17 C16 -0.2(2) . . . . ?
C26 C15 C14 C13 -0.2(2) . . . . ?
C26 C15 C16 C17 0.5(2) . . . . ?
C12 C11 C10 C1 -177.60(17) . . . . ?
C12 C13 C14 C15 -0.3(2) . . . . ?
C15 C16 C17 C18 -0.3(3) . . . . ?
C9 C4 C3 C2 1.4(2) . . . . ?
C9 C4 C5 C6 0.8(2) . . . . ?
C9 C8 C7 C6 -0.0(3) . . . . ?
C22 C21 C20 C19 0.2(2) . . . . ?
C1 C2 C3 C4 -1.5(2) . . . . ?
C2 C3 C4 C5 -175.63(19) . . . . ?
C4 C5 C6 C7 0.3(3) . . . . ?
C18 C19 C20 C21 1.1(2) . . . . ?
C8 C7 C6 C5 -0.7(3) . . . . ?
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
-1.0051 -4.0029 0.0008 -0.1247 -0.5598 -0.7303
2.9967 -0.0069 10.0070 -0.2159 -0.7126 0.6612
9.9954 -0.0041 -6.9964 0.9990 -0.2182 0.1177
-0.0052 -4.0022 -3.0000 0.0732 -0.4587 -0.8375
-5.9954 0.0077 -7.0076 -0.1221 0.7299 -0.6500
-0.9942 4.0030 2.9993 -0.1433 0.5179 0.7895
5.9940 -1.0087 7.0080 0.1085 -0.8847 0.4794
-5.9997 -1.0017 11.0016 -0.9028 -0.3875 0.1106
2.9941 -2.0078 8.0068 -0.1580 -0.9151 0.2166
5.9935 -3.0034 -7.9986 0.7203 -0.3920 -0.6377
9.9936 -1.0059 -4.9951 0.9001 -0.4800 0.0505
6.0010 2.0021 -10.0014 0.8739 0.4888 0.1117
2.9988 -0.9974 -12.0034 0.7079 0.3092 -0.6474
-7.9969 0.0016 8.9988 -0.9441 -0.0072 0.0818
6.9992 1.0010 -11.0009 0.9729 0.3282 -0.0626
