#------------------------------------------------------------------------------
#$Date: 2025-11-25 11:32:23 +0100 (Tue 25 de Nov de 2025) $
#$Revision: 303351 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/51/7135170.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_7135170
loop_
_publ_author_name
'Wang, Deliang'
'Wu, Hongzhuo'
'Lin, Songwang'
'Wang, Kangfan'
'Wang, Dong'
'Xiong, Yu'
'Tang, Ben Zhong'
_publ_section_title
;
 Manipulating RTP properties of the same organic molecule by polymorphic
 engineering.
;
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_paper_doi               10.1039/d5cc05774d
_journal_year                    2025
_chemical_formula_moiety         'C19 H13 N O2'
_chemical_formula_sum            'C19 H13 N O2'
_chemical_formula_weight         287.30
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_block_doi                 10.5517/ccdc.csd.cc2pmf81
_audit_creation_date             2017-08-08
_audit_creation_method
;
Olex2 1.2
(compiled 2017.07.20 svn.r3457 for OlexSys, GUI svn.r5370)
;
_audit_update_record
;
2025-09-25 deposited with the CCDC.	2025-11-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.846(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.5910(10)
_cell_length_b                   8.5988(4)
_cell_length_c                   12.4000(5)
_cell_measurement_reflns_used    3419
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      74.7970
_cell_measurement_theta_min      4.8830
_cell_volume                     2889.3(2)
_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, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3577
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.988
_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     58.00 133.00   1.00    2.00    --  110.57 -30.00  60.00   75
  2  ω     19.00  71.00   1.00    1.00    --   40.45 -99.00 150.00   52
  3  ω    -78.00 -17.00   1.00    1.00    --  -40.45 125.00 -90.00   61
  4  ω   -104.00   0.00   1.00    1.00    --  -40.45 -19.00  90.00  104
  5  ω     53.00 122.00   1.00    2.00    --  110.57-125.00-120.00   69
  6  ω     45.00 122.00   1.00    2.00    --  110.57 -61.00-120.00   77
  7  ω     97.00 178.00   1.00    2.00    --  110.57 125.00-120.00   81
  8  ω     46.00 133.00   1.00    2.00    --  110.57 -30.00 150.00   87
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0096578000
_diffrn_orient_matrix_UB_12      0.1720534000
_diffrn_orient_matrix_UB_13      0.0239505000
_diffrn_orient_matrix_UB_21      0.0271451000
_diffrn_orient_matrix_UB_22      0.0502642000
_diffrn_orient_matrix_UB_23      -0.0920767000
_diffrn_orient_matrix_UB_31      -0.0489912000
_diffrn_orient_matrix_UB_32      -0.0058055000
_diffrn_orient_matrix_UB_33      -0.0831832000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0470
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9020
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         67.497
_diffrn_reflns_theta_min         4.896
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           0.80
_diffrn_source_power             0.040
_diffrn_source_target            Cu
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.692
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81104
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.245
_refine_diff_density_min         -0.231
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         5141
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0464
_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)+(0.0780P)²+0.0110P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1234
_refine_ls_wR_factor_ref         0.1333
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4227
_reflns_number_total             5141
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc05774d2.cif
_cod_data_source_block           zz31cult
_cod_original_cell_volume        2889.4(2)
_cod_database_code               7135170
_shelx_shelxl_version_number     2014/7
_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.
;
_reflns_odcompleteness_completeness 98.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C23(H23),
 C24(H24), C25(H25), C26(H26), C2A(H2A), C3A(H3A), C4A(H4A), C5A(H5A), C8A(H8A),
  C9A(H9A), C10A(H10A), C11A(H11A), C23A(H23A), C24A(H24A), C25A(H25A),
 C26A(H26A)
2.b Idealised tetrahedral OH refined as rotating group:
 O1(H1), O1A(H1A)
;
_olex2_date_sample_data_collection 2017-05-25
_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 1.502
_oxdiff_exptl_absorpt_empirical_full_min 0.707
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
O1 O 0.44959(4) 0.02269(15) 0.07892(11) 0.0331(3) Uani 1 1 d . . . . .
H1 H 0.4652 -0.0446 0.0502 0.050 Uiso 1 1 calc GR . . . .
O2 O 0.49577(5) 0.18553(16) 0.00065(11) 0.0360(3) Uani 1 1 d . . . . .
N1 N 0.37259(5) 0.15836(18) 0.15704(12) 0.0264(3) Uani 1 1 d . . . . .
C1 C 0.33722(5) 0.1284(2) 0.06384(14) 0.0257(4) Uani 1 1 d . . . . .
C2 C 0.32584(6) 0.2147(2) -0.03249(14) 0.0300(4) Uani 1 1 d . . . . .
H2 H 0.3435 0.3066 -0.0429 0.036 Uiso 1 1 calc R . . . .
C3 C 0.28766(6) 0.1612(2) -0.11260(15) 0.0319(4) Uani 1 1 d . . . . .
H3 H 0.2791 0.2174 -0.1794 0.038 Uiso 1 1 calc R . . . .
C4 C 0.26144(6) 0.0270(2) -0.09785(15) 0.0326(4) Uani 1 1 d . . . . .
H4 H 0.2355 -0.0068 -0.1545 0.039 Uiso 1 1 calc R . . . .
C5 C 0.27286(6) -0.0580(2) -0.00119(15) 0.0306(4) Uani 1 1 d . . . . .
H5 H 0.2548 -0.1495 0.0085 0.037 Uiso 1 1 calc R . . . .
C6 C 0.31124(6) -0.0073(2) 0.08177(15) 0.0270(4) Uani 1 1 d . . . . .
C7 C 0.33181(6) -0.0614(2) 0.19103(15) 0.0273(4) Uani 1 1 d . . . . .
C8 C 0.32105(6) -0.1834(2) 0.25610(15) 0.0310(4) Uani 1 1 d . . . . .
H8 H 0.2954 -0.2546 0.2287 0.037 Uiso 1 1 calc R . . . .
C9 C 0.34819(6) -0.1999(2) 0.36125(16) 0.0329(4) Uani 1 1 d . . . . .
H9 H 0.3411 -0.2832 0.4061 0.039 Uiso 1 1 calc R . . . .
C10 C 0.38611(6) -0.0950(2) 0.40221(15) 0.0307(4) Uani 1 1 d . . . . .
H10 H 0.4044 -0.1088 0.4746 0.037 Uiso 1 1 calc R . . . .
C11 C 0.39758(6) 0.0284(2) 0.33956(14) 0.0287(4) Uani 1 1 d . . . . .
H11 H 0.4235 0.0989 0.3672 0.034 Uiso 1 1 calc R . . . .
C12 C 0.36955(5) 0.0446(2) 0.23450(14) 0.0258(4) Uani 1 1 d . . . . .
C20 C 0.46567(6) 0.1616(2) 0.06002(14) 0.0268(4) Uani 1 1 d . . . . .
C21 C 0.44717(5) 0.2926(2) 0.11987(13) 0.0256(4) Uani 1 1 d . . . . .
C22 C 0.40540(5) 0.2884(2) 0.16922(13) 0.0261(4) Uani 1 1 d . . . . .
C23 C 0.39391(6) 0.4159(2) 0.22781(15) 0.0330(4) Uani 1 1 d . . . . .
H23 H 0.3657 0.4127 0.2616 0.040 Uiso 1 1 calc R . . . .
C24 C 0.42318(7) 0.5485(2) 0.23774(16) 0.0350(4) Uani 1 1 d . . . . .
H24 H 0.4151 0.6351 0.2786 0.042 Uiso 1 1 calc R . . . .
C25 C 0.46407(6) 0.5545(2) 0.18815(15) 0.0312(4) Uani 1 1 d . . . . .
H25 H 0.4840 0.6454 0.1941 0.037 Uiso 1 1 calc R . . . .
C26 C 0.47576(6) 0.4276(2) 0.13003(14) 0.0285(4) Uani 1 1 d . . . . .
H26 H 0.5039 0.4322 0.0962 0.034 Uiso 1 1 calc R . . . .
O1A O 0.04272(4) 0.38703(15) 0.09575(10) 0.0301(3) Uani 1 1 d . . . . .
H1A H 0.0285 0.3953 0.0299 0.045 Uiso 1 1 calc GR . . . .
O2A O 0.00210(4) 0.60775(15) 0.11057(10) 0.0312(3) Uani 1 1 d . . . . .
N1A N 0.12335(5) 0.33720(18) 0.25565(11) 0.0264(3) Uani 1 1 d . . . . .
C1A C 0.15332(5) 0.4043(2) 0.18938(13) 0.0250(4) Uani 1 1 d . . . . .
C2A C 0.15401(6) 0.5555(2) 0.15240(15) 0.0299(4) Uani 1 1 d . . . . .
H2A H 0.1310 0.6303 0.1683 0.036 Uiso 1 1 calc R . . . .
C3A C 0.18943(6) 0.5943(2) 0.09130(16) 0.0337(4) Uani 1 1 d . . . . .
H3A H 0.1911 0.6982 0.0662 0.040 Uiso 1 1 calc R . . . .
C4A C 0.22277(6) 0.4837(3) 0.06577(16) 0.0357(4) Uani 1 1 d . . . . .
H4A H 0.2466 0.5133 0.0235 0.043 Uiso 1 1 calc R . . . .
C5A C 0.22137(6) 0.3324(2) 0.10132(14) 0.0320(4) Uani 1 1 d . . . . .
H5A H 0.2436 0.2571 0.0827 0.038 Uiso 1 1 calc R . . . .
C6A C 0.18672(5) 0.2910(2) 0.16520(14) 0.0268(4) Uani 1 1 d . . . . .
C7A C 0.17659(6) 0.1494(2) 0.21989(14) 0.0281(4) Uani 1 1 d . . . . .
C8A C 0.19728(6) 0.0018(2) 0.22857(15) 0.0325(4) Uani 1 1 d . . . . .
H8A H 0.2245 -0.0216 0.1944 0.039 Uiso 1 1 calc R . . . .
C9A C 0.17782(7) -0.1107(2) 0.28764(16) 0.0344(4) Uani 1 1 d . . . . .
H9A H 0.1922 -0.2114 0.2954 0.041 Uiso 1 1 calc R . . . .
C10A C 0.13699(7) -0.0775(2) 0.33637(16) 0.0356(4) Uani 1 1 d . . . . .
H10A H 0.1233 -0.1578 0.3738 0.043 Uiso 1 1 calc R . . . .
C11A C 0.11635(6) 0.0687(2) 0.33115(15) 0.0315(4) Uani 1 1 d . . . . .
H11A H 0.0890 0.0911 0.3650 0.038 Uiso 1 1 calc R . . . .
C12A C 0.13721(6) 0.1824(2) 0.27427(14) 0.0261(4) Uani 1 1 d . . . . .
C20A C 0.03084(5) 0.5049(2) 0.15174(14) 0.0250(4) Uani 1 1 d . . . . .
C21A C 0.05249(6) 0.5069(2) 0.27059(14) 0.0267(4) Uani 1 1 d . . . . .
C22A C 0.09462(6) 0.4222(2) 0.31898(14) 0.0262(4) Uani 1 1 d . . . . .
C23A C 0.11046(6) 0.4267(2) 0.43241(15) 0.0334(4) Uani 1 1 d . . . . .
H23A H 0.1390 0.3698 0.4651 0.040 Uiso 1 1 calc R . . . .
C24A C 0.08525(7) 0.5131(2) 0.49806(16) 0.0366(4) Uani 1 1 d . . . . .
H24A H 0.0960 0.5135 0.5755 0.044 Uiso 1 1 calc R . . . .
C25A C 0.04427(6) 0.5990(2) 0.45071(15) 0.0347(4) Uani 1 1 d . . . . .
H25A H 0.0272 0.6595 0.4956 0.042 Uiso 1 1 calc R . . . .
C26A C 0.02831(6) 0.5967(2) 0.33865(15) 0.0300(4) Uani 1 1 d . . . . .
H26A H 0.0004 0.6570 0.3069 0.036 Uiso 1 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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 C22 124.39(15) . . ?
C12 N1 C1 108.76(14) . . ?
C12 N1 C22 126.83(14) . . ?
N1 C1 C2 128.71(16) . . ?
N1 C1 C6 108.71(15) . . ?
C2 C1 C6 122.55(16) . . ?
C3 C2 C1 117.21(17) . . ?
C2 C3 C4 121.72(17) . . ?
C5 C4 C3 120.71(17) . . ?
C4 C5 C6 119.18(17) . . ?
C1 C6 C7 107.03(15) . . ?
C5 C6 C1 118.63(17) . . ?
C5 C6 C7 134.32(17) . . ?
C8 C7 C6 134.34(17) . . ?
C8 C7 C12 119.24(16) . . ?
C12 C7 C6 106.38(16) . . ?
C9 C8 C7 119.23(17) . . ?
C8 C9 C10 120.64(18) . . ?
C11 C10 C9 121.54(17) . . ?
C10 C11 C12 117.12(16) . . ?
N1 C12 C7 109.13(15) . . ?
N1 C12 C11 128.67(16) . . ?
C11 C12 C7 122.20(17) . . ?
O1 C20 C21 116.14(14) . . ?
O2 C20 O1 123.43(17) . . ?
O2 C20 C21 120.36(16) . . ?
C22 C21 C20 125.68(16) . . ?
C26 C21 C20 115.65(14) . . ?
C26 C21 C22 118.61(16) . . ?
C21 C22 N1 122.04(16) . . ?
C23 C22 N1 118.18(14) . . ?
C23 C22 C21 119.72(16) . . ?
C22 C23 C24 120.66(16) . . ?
C25 C24 C23 119.99(18) . . ?
C26 C25 C24 119.59(17) . . ?
C25 C26 C21 121.41(15) . . ?
C1A N1A C22A 124.58(15) . . ?
C12A N1A C1A 108.56(14) . . ?
C12A N1A C22A 124.42(15) . . ?
N1A C1A C6A 108.82(15) . . ?
C2A C1A N1A 129.21(16) . . ?
C2A C1A C6A 121.94(15) . . ?
C1A C2A C3A 117.65(17) . . ?
C2A C3A C4A 121.40(18) . . ?
C5A C4A C3A 120.69(17) . . ?
C4A C5A C6A 119.04(17) . . ?
C1A C6A C7A 106.86(14) . . ?
C5A C6A C1A 119.25(18) . . ?
C5A C6A C7A 133.86(17) . . ?
C8A C7A C6A 133.91(16) . . ?
C8A C7A C12A 119.32(17) . . ?
C12A C7A C6A 106.76(15) . . ?
C9A C8A C7A 119.10(16) . . ?
C8A C9A C10A 120.60(18) . . ?
C11A C10A C9A 121.59(18) . . ?
C10A C11A C12A 117.28(16) . . ?
N1A C12A C7A 109.00(15) . . ?
C11A C12A N1A 128.96(15) . . ?
C11A C12A C7A 121.98(17) . . ?
O1A C20A C21A 116.30(15) . . ?
O2A C20A O1A 122.92(16) . . ?
O2A C20A C21A 120.75(16) . . ?
C22A C21A C20A 124.35(16) . . ?
C26A C21A C20A 117.15(15) . . ?
C26A C21A C22A 118.49(16) . . ?
C21A C22A N1A 122.23(15) . . ?
C23A C22A N1A 118.15(15) . . ?
C23A C22A C21A 119.54(16) . . ?
C24A C23A C22A 120.87(16) . . ?
C23A C24A C25A 119.85(18) . . ?
C26A C25A C24A 120.05(17) . . ?
C25A C26A C21A 121.16(16) . . ?
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 C20 1.310(2) . ?
O2 C20 1.227(2) . ?
N1 C1 1.389(2) . ?
N1 C12 1.384(2) . ?
N1 C22 1.428(2) . ?
C1 C2 1.391(3) . ?
C1 C6 1.409(2) . ?
C2 C3 1.384(2) . ?
C3 C4 1.392(3) . ?
C4 C5 1.388(3) . ?
C5 C6 1.400(2) . ?
C6 C7 1.444(3) . ?
C7 C8 1.389(3) . ?
C7 C12 1.412(2) . ?
C8 C9 1.383(3) . ?
C9 C10 1.402(3) . ?
C10 C11 1.387(3) . ?
C11 C12 1.391(3) . ?
C20 C21 1.491(2) . ?
C21 C22 1.403(2) . ?
C21 C26 1.396(2) . ?
C22 C23 1.385(3) . ?
C23 C24 1.389(3) . ?
C24 C25 1.384(2) . ?
C25 C26 1.378(3) . ?
O1A C20A 1.305(2) . ?
O2A C20A 1.232(2) . ?
N1A C1A 1.396(2) . ?
N1A C12A 1.392(2) . ?
N1A C22A 1.419(2) . ?
C1A C2A 1.380(3) . ?
C1A C6A 1.411(2) . ?
C2A C3A 1.385(2) . ?
C3A C4A 1.401(3) . ?
C4A C5A 1.376(3) . ?
C5A C6A 1.397(2) . ?
C6A C7A 1.447(3) . ?
C7A C8A 1.387(3) . ?
C7A C12A 1.411(2) . ?
C8A C9A 1.381(3) . ?
C9A C10A 1.404(3) . ?
C10A C11A 1.376(3) . ?
C11A C12A 1.392(3) . ?
C20A C21A 1.482(2) . ?
C21A C22A 1.407(2) . ?
C21A C26A 1.402(2) . ?
C22A C23A 1.393(3) . ?
C23A C24A 1.382(3) . ?
C24A C25A 1.385(3) . ?
C25A C26A 1.377(3) . ?
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
O1 C20 C21 C22 -18.3(2) . . . . ?
O1 C20 C21 C26 159.04(15) . . . . ?
O2 C20 C21 C22 164.60(16) . . . . ?
O2 C20 C21 C26 -18.1(2) . . . . ?
N1 C1 C2 C3 -178.25(16) . . . . ?
N1 C1 C6 C5 178.74(14) . . . . ?
N1 C1 C6 C7 0.21(18) . . . . ?
N1 C22 C23 C24 -176.85(17) . . . . ?
C1 N1 C12 C7 0.26(18) . . . . ?
C1 N1 C12 C11 -179.83(16) . . . . ?
C1 N1 C22 C21 -77.5(2) . . . . ?
C1 N1 C22 C23 99.7(2) . . . . ?
C1 C2 C3 C4 0.2(2) . . . . ?
C1 C6 C7 C8 177.37(18) . . . . ?
C1 C6 C7 C12 -0.05(18) . . . . ?
C2 C1 C6 C5 0.7(2) . . . . ?
C2 C1 C6 C7 -177.81(15) . . . . ?
C2 C3 C4 C5 0.1(3) . . . . ?
C3 C4 C5 C6 0.0(3) . . . . ?
C4 C5 C6 C1 -0.4(2) . . . . ?
C4 C5 C6 C7 177.68(18) . . . . ?
C5 C6 C7 C8 -0.8(3) . . . . ?
C5 C6 C7 C12 -178.25(18) . . . . ?
C6 C1 C2 C3 -0.7(2) . . . . ?
C6 C7 C8 C9 -178.37(18) . . . . ?
C6 C7 C12 N1 -0.12(18) . . . . ?
C6 C7 C12 C11 179.96(15) . . . . ?
C7 C8 C9 C10 0.1(3) . . . . ?
C8 C7 C12 N1 -178.01(14) . . . . ?
C8 C7 C12 C11 2.1(2) . . . . ?
C8 C9 C10 C11 0.2(3) . . . . ?
C9 C10 C11 C12 0.6(2) . . . . ?
C10 C11 C12 N1 178.38(15) . . . . ?
C10 C11 C12 C7 -1.7(2) . . . . ?
C12 N1 C1 C2 177.57(16) . . . . ?
C12 N1 C1 C6 -0.29(18) . . . . ?
C12 N1 C22 C21 104.1(2) . . . . ?
C12 N1 C22 C23 -78.8(2) . . . . ?
C12 C7 C8 C9 -1.2(2) . . . . ?
C20 C21 C22 N1 -6.6(3) . . . . ?
C20 C21 C22 C23 176.30(16) . . . . ?
C20 C21 C26 C25 -176.76(16) . . . . ?
C21 C22 C23 C24 0.4(3) . . . . ?
C22 N1 C1 C2 -1.1(3) . . . . ?
C22 N1 C1 C6 -178.97(14) . . . . ?
C22 N1 C12 C7 178.90(14) . . . . ?
C22 N1 C12 C11 -1.2(3) . . . . ?
C22 C21 C26 C25 0.8(3) . . . . ?
C22 C23 C24 C25 0.5(3) . . . . ?
C23 C24 C25 C26 -0.7(3) . . . . ?
C24 C25 C26 C21 0.0(3) . . . . ?
C26 C21 C22 N1 176.13(15) . . . . ?
C26 C21 C22 C23 -1.0(2) . . . . ?
O1A C20A C21A C22A 20.0(2) . . . . ?
O1A C20A C21A C26A -158.38(15) . . . . ?
O2A C20A C21A C22A -162.11(16) . . . . ?
O2A C20A C21A C26A 19.5(2) . . . . ?
N1A C1A C2A C3A 176.90(16) . . . . ?
N1A C1A C6A C5A -178.70(14) . . . . ?
N1A C1A C6A C7A -0.30(18) . . . . ?
N1A C22A C23A C24A 177.16(18) . . . . ?
C1A N1A C12A C7A 0.21(18) . . . . ?
C1A N1A C12A C11A -176.75(17) . . . . ?
C1A N1A C22A C21A 70.3(2) . . . . ?
C1A N1A C22A C23A -106.6(2) . . . . ?
C1A C2A C3A C4A 1.3(3) . . . . ?
C1A C6A C7A C8A -178.59(18) . . . . ?
C1A C6A C7A C12A 0.42(18) . . . . ?
C2A C1A C6A C5A -0.5(2) . . . . ?
C2A C1A C6A C7A 177.95(15) . . . . ?
C2A C3A C4A C5A -0.3(3) . . . . ?
C3A C4A C5A C6A -1.2(3) . . . . ?
C4A C5A C6A C1A 1.5(2) . . . . ?
C4A C5A C6A C7A -176.35(18) . . . . ?
C5A C6A C7A C8A -0.5(3) . . . . ?
C5A C6A C7A C12A 178.48(18) . . . . ?
C6A C1A C2A C3A -1.0(3) . . . . ?
C6A C7A C8A C9A -179.16(18) . . . . ?
C6A C7A C12A N1A -0.39(18) . . . . ?
C6A C7A C12A C11A 176.82(15) . . . . ?
C7A C8A C9A C10A 1.3(3) . . . . ?
C8A C7A C12A N1A 178.79(15) . . . . ?
C8A C7A C12A C11A -4.0(3) . . . . ?
C8A C9A C10A C11A -2.8(3) . . . . ?
C9A C10A C11A C12A 0.8(3) . . . . ?
C10A C11A C12A N1A 179.20(17) . . . . ?
C10A C11A C12A C7A 2.6(3) . . . . ?
C12A N1A C1A C2A -178.02(17) . . . . ?
C12A N1A C1A C6A 0.06(18) . . . . ?
C12A N1A C22A C21A -129.46(18) . . . . ?
C12A N1A C22A C23A 53.6(2) . . . . ?
C12A C7A C8A C9A 1.9(3) . . . . ?
C20A C21A C22A N1A 6.2(3) . . . . ?
C20A C21A C22A C23A -176.96(17) . . . . ?
C20A C21A C26A C25A 176.59(17) . . . . ?
C21A C22A C23A C24A 0.2(3) . . . . ?
C22A N1A C1A C2A -15.1(3) . . . . ?
C22A N1A C1A C6A 162.93(14) . . . . ?
C22A N1A C12A C7A -162.70(14) . . . . ?
C22A N1A C12A C11A 20.3(3) . . . . ?
C22A C21A C26A C25A -1.9(3) . . . . ?
C22A C23A C24A C25A -1.3(3) . . . . ?
C23A C24A C25A C26A 0.9(3) . . . . ?
C24A C25A C26A C21A 0.8(3) . . . . ?
C26A C21A C22A N1A -175.44(16) . . . . ?
C26A C21A C22A C23A 1.4(3) . . . . ?
