#------------------------------------------------------------------------------
#$Date: 2025-08-21 23:13:44 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301852 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/01/7060177.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_7060177
loop_
_publ_author_name
'Liu, Lixin'
'Liu, Moqi'
'Zhang, Yunan'
'Yin, Hemei'
'Su, Xin'
'Zhang, Qiang'
'Feng, Yanru'
'Guo, Yingxue'
'Zou, Dongyu'
'Liu, Yingli'
_publ_section_title
;
 The role of 3-OH in the self-assembly of pharmaceutical cocrystals of
 dihydroflavonol with 4,4′-bipyridine
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1626
_journal_page_last               1633
_journal_paper_doi               10.1039/D0NJ04113K
_journal_volume                  45
_journal_year                    2021
_chemical_absolute_configuration unk
_chemical_formula_moiety         '2(C15 H12 O7), 3(C10 H8 N2)'
_chemical_formula_sum            'C60 H48 N6 O14'
_chemical_formula_weight         1077.04
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-07-19
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2020-08-19 deposited with the CCDC.	2020-12-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.014(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.6073(4)
_cell_length_b                   8.4846(4)
_cell_length_c                   34.8953(14)
_cell_measurement_reflns_used    3722
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.8800
_cell_measurement_theta_min      3.6510
_cell_volume                     2534.4(2)
_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)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.878
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at zero, EosS2'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.878
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            17976
_diffrn_reflns_point_group_measured_fraction_full 0.849
_diffrn_reflns_point_group_measured_fraction_max 0.716
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.909
_diffrn_reflns_theta_min         3.474
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.970
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_description       block
_exptl_crystal_F_000             1124
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.161
_refine_diff_density_min         -0.154
_refine_diff_density_rms         0.034
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.8(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     750
_refine_ls_number_reflns         9567
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0901
_refine_ls_R_factor_gt           0.0565
_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)+(0.0550P)²+0.1492P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1161
_refine_ls_wR_factor_ref         0.1304
_reflns_Friedel_coverage         0.532
_reflns_Friedel_fraction_full    0.678
_reflns_Friedel_fraction_max     0.532
_reflns_number_gt                6655
_reflns_number_total             9567
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj04113k2.cif
_cod_data_source_block           tmp
_cod_depositor_comments
'Adding full bibliography for 7060176--7060177.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7060177
_shelx_shelxl_version_number     2018/3
_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   0.975
_shelx_estimated_absorpt_t_min   0.960
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.2(13)
 0.8(13)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
3. Restrained distances
 C24A-C23A \\sim C24B-C23B
 with sigma of 0.01
 C23B-C22 \\sim C23A-C22 \\sim C24A-C23A \\sim C24B-C23B
 with sigma of 0.01
 C24B-C25 \\sim C24A-C25
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
C23B \\sim C23A: within 1.7A with sigma of 0.005 and sigma for terminal atoms
of 0.01 within 1.7A
C24B \\sim C24A: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 1.7A
5. Others
 Sof(H11A)=Sof(C23A)=Sof(H23A)=Sof(C24A)=Sof(H24A)=1-FVAR(1)
 Sof(H11)=Sof(C23B)=Sof(H23B)=Sof(C24B)=Sof(H24B)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C7(H7), C8(H8A), C23B(H23B), C24B(H24B), C23A(H23A), C24A(H24A)
6.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C3(H3A), C6(H6A), C14(H14A), C41(H41), C42(H42), C44(H44), C5(H5A),
 C45(H45), C47(H47), C50(H50), C48(H48), C49(H49), C26(H26), C30(H30), C16(H16),
  C27(H27), C18(H18), C32(H32), C40(H40), C35(H35), C38(H38), C34(H34),
 C39(H39), C31(H31), C37(H37), C57(H57), C60(H60), C58(H58), C54(H54), C52(H52),
  C51(H51), C59(H59), C55(H55)
6.c Tetrahedral OH refined with riding coordinates:
 O11(H11), O11(H11A)
6.d Idealised tetrahedral OH refined as rotating group:
 O3(H3), O1(H1), O6(H6), O5(H5), O2(H2), O14(H14), O9(H9), O8(H8), O13(H13)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, 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
O7 O -0.9125(3) -0.9242(3) -0.07921(6) 0.0481(6) Uani 1 1 d . . . . .
O3 O -0.6142(3) -0.6286(4) -0.04762(7) 0.0603(8) Uani 1 1 d . . . . .
H3 H -0.629470 -0.612775 -0.025140 0.090 Uiso 1 1 calc R U . . .
C10 C -0.8043(4) -0.8097(5) -0.13378(9) 0.0454(9) Uani 1 1 d . . . . .
O4 O -0.6404(4) -0.5913(4) -0.12294(7) 0.0792(10) Uani 1 1 d . . . . .
C7 C -0.7849(4) -0.8565(5) -0.05454(9) 0.0419(8) Uani 1 1 d . . . . .
H7 H -0.691796 -0.921455 -0.056283 0.050 Uiso 1 1 calc R U . . .
C12 C -0.9752(4) -1.0377(5) -0.13979(10) 0.0529(10) Uani 1 1 d . . . . .
H12 H -1.034872 -1.113273 -0.128757 0.063 Uiso 1 1 calc R U . . .
C9 C -0.7248(5) -0.6921(5) -0.11015(9) 0.0486(9) Uani 1 1 d . . . . .
C15 C -0.7961(4) -0.8153(5) -0.17413(10) 0.0512(10) Uani 1 1 d . . . . .
C3 C -0.7404(4) -0.9588(4) 0.01302(9) 0.0398(8) Uani 1 1 d . . . . .
H3A H -0.655798 -1.014809 0.005479 0.048 Uiso 1 1 calc R U . . .
O1 O -0.9473(3) -0.8993(4) 0.09809(7) 0.0656(8) Uani 1 1 d . . . . .
H1 H -0.886392 -0.956868 0.111212 0.098 Uiso 1 1 calc R U . . .
O6 O -1.0402(4) -1.1529(5) -0.19997(8) 0.0848(11) Uani 1 1 d . . . . .
H6 H -1.017791 -1.151227 -0.222233 0.127 Uiso 1 1 calc R U . . .
O5 O -0.7129(4) -0.7064(4) -0.19114(7) 0.0781(10) Uani 1 1 d . . . . .
H5 H -0.675955 -0.642880 -0.174960 0.117 Uiso 1 1 calc R U . . .
C13 C -0.9633(5) -1.0362(6) -0.17968(10) 0.0561(11) Uani 1 1 d . . . . .
C11 C -0.8962(4) -0.9242(5) -0.11773(9) 0.0429(8) Uani 1 1 d . . . . .
C4 C -0.8292(4) -0.8665(4) -0.01386(9) 0.0368(8) Uani 1 1 d . . . . .
N3 N -0.0801(4) -0.4192(4) -0.47011(8) 0.0580(9) Uani 1 1 d . . . . .
C1 C -0.9048(4) -0.8912(4) 0.06172(9) 0.0422(8) Uani 1 1 d . . . . .
C8 C -0.7506(4) -0.6904(5) -0.06792(9) 0.0449(9) Uani 1 1 d . . . . .
H8A H -0.839242 -0.621679 -0.064174 0.054 Uiso 1 1 calc R U . . .
O2 O -0.6886(3) -1.0563(4) 0.07800(7) 0.0635(8) Uani 1 1 d . . . . .
H2 H -0.601081 -1.071041 0.071380 0.095 Uiso 1 1 calc R U . . .
C43 C -0.0462(4) -0.3376(5) -0.39219(10) 0.0479(9) Uani 1 1 d . . . . .
C2 C -0.7747(4) -0.9693(4) 0.05064(9) 0.0393(8) Uani 1 1 d . . . . .
C6 C -0.9946(4) -0.8010(5) 0.03495(10) 0.0524(10) Uani 1 1 d . . . . .
H6A H -1.081676 -0.748202 0.042152 0.063 Uiso 1 1 calc R U . . .
C14 C -0.8757(5) -0.9278(5) -0.19672(10) 0.0557(10) Uani 1 1 d . . . . .
H14A H -0.869886 -0.929984 -0.223179 0.067 Uiso 1 1 calc R U . . .
C46 C -0.0324(4) -0.2886(5) -0.35126(9) 0.0516(10) Uani 1 1 d . . . . .
N4 N -0.0090(5) -0.1920(5) -0.27438(9) 0.0747(11) Uani 1 1 d . . . . .
C41 C -0.1702(5) -0.4808(6) -0.44569(11) 0.0630(12) Uani 1 1 d . . . . .
H41 H -0.246306 -0.552913 -0.455044 0.076 Uiso 1 1 calc R U . . .
C42 C -0.1575(5) -0.4438(6) -0.40707(11) 0.0621(11) Uani 1 1 d . . . . .
H42 H -0.224046 -0.490585 -0.391051 0.075 Uiso 1 1 calc R U . . .
C44 C 0.0501(5) -0.2746(5) -0.41761(10) 0.0535(10) Uani 1 1 d . . . . .
H44 H 0.128638 -0.203832 -0.409020 0.064 Uiso 1 1 calc R U . . .
C5 C -0.9567(4) -0.7880(5) -0.00238(10) 0.0485(9) Uani 1 1 d . . . . .
H5A H -1.017737 -0.725737 -0.019971 0.058 Uiso 1 1 calc R U . . .
C45 C 0.0281(5) -0.3181(6) -0.45572(11) 0.0607(11) Uani 1 1 d . . . . .
H45 H 0.093147 -0.273817 -0.472467 0.073 Uiso 1 1 calc R U . . .
C47 C 0.1033(5) -0.2234(6) -0.33326(11) 0.0626(12) Uani 1 1 d . . . . .
H47 H 0.190367 -0.210622 -0.346649 0.075 Uiso 1 1 calc R U . . .
C50 C -0.1537(5) -0.3028(9) -0.32987(12) 0.096(2) Uani 1 1 d . . . . .
H50 H -0.247973 -0.345462 -0.340569 0.116 Uiso 1 1 calc R U . . .
C48 C 0.1083(6) -0.1773(6) -0.29499(11) 0.0700(13) Uani 1 1 d . . . . .
H48 H 0.200417 -0.133327 -0.283371 0.084 Uiso 1 1 calc R U . . .
C49 C -0.1363(6) -0.2531(9) -0.29180(13) 0.111(2) Uani 1 1 d . . . . .
H49 H -0.221497 -0.264138 -0.277695 0.133 Uiso 1 1 calc R U . . .
O12 O -0.6334(3) -0.5695(3) -0.42195(6) 0.0516(7) Uani 1 1 d . . . . .
O11 O -0.8752(4) -0.9146(4) -0.45153(7) 0.0659(8) Uani 1 1 d . . . . .
H11 H -0.885507 -0.904216 -0.475026 0.099 Uiso 0.827(10) 1 calc R U P A 1
H11A H -0.869444 -0.900761 -0.474599 0.099 Uiso 0.173(10) 1 calc R U P A 2
C20 C -0.7353(4) -0.6852(5) -0.36711(10) 0.0505(9) Uani 1 1 d . . . . .
O14 O -0.5446(4) -0.6116(4) -0.59587(7) 0.0722(9) Uani 1 1 d . . . . .
H14 H -0.602425 -0.544894 -0.606761 0.108 Uiso 1 1 calc R U . . .
C26 C -0.5195(5) -0.7515(5) -0.49784(11) 0.0542(10) Uani 1 1 d . . . . .
H26 H -0.453713 -0.815926 -0.481819 0.065 Uiso 1 1 calc R U . . .
C28 C -0.5826(4) -0.6332(5) -0.55937(10) 0.0460(9) Uani 1 1 d . . . . .
O9 O -0.5170(4) -0.3284(5) -0.30217(8) 0.0867(11) Uani 1 1 d . . . . .
H9 H -0.534480 -0.334913 -0.279573 0.130 Uiso 1 1 calc R U . . .
O8 O -0.8194(5) -0.7924(5) -0.30943(8) 0.0915(12) Uani 1 1 d . . . . .
H8 H -0.869635 -0.845972 -0.325908 0.137 Uiso 1 1 calc R U . . .
O10 O -0.8993(4) -0.9045(5) -0.37779(8) 0.0959(13) Uani 1 1 d . . . . .
C30 C -0.7434(4) -0.5898(4) -0.50845(10) 0.0463(9) Uani 1 1 d . . . . .
H30 H -0.830499 -0.543230 -0.499472 0.056 Uiso 1 1 calc R U . . .
O13 O -0.8017(4) -0.4713(4) -0.57159(8) 0.0704(9) Uani 1 1 d . . . . .
H13 H -0.889808 -0.462568 -0.564877 0.106 Uiso 1 1 calc R U . . .
C16 C -0.5750(5) -0.4509(5) -0.36176(10) 0.0573(11) Uani 1 1 d . . . . .
H16 H -0.519550 -0.373088 -0.373251 0.069 Uiso 1 1 calc R U . . .
C27 C -0.4877(5) -0.7263(6) -0.53515(11) 0.0582(11) Uani 1 1 d . . . . .
H27 H -0.400519 -0.773255 -0.543971 0.070 Uiso 1 1 calc R U . . .
C29 C -0.7137(4) -0.5641(4) -0.54604(10) 0.0413(8) Uani 1 1 d . . . . .
C21 C -0.6467(4) -0.5698(5) -0.38330(9) 0.0478(9) Uani 1 1 d . . . . .
C22 C -0.8228(5) -0.7982(6) -0.39088(11) 0.0630(12) Uani 1 1 d D . . . .
C18 C -0.6687(5) -0.5646(6) -0.30481(10) 0.0592(11) Uani 1 1 d . . . . .
H18 H -0.673646 -0.563018 -0.278314 0.071 Uiso 1 1 calc R U . . .
C36 C -0.7523(5) -0.2010(6) -0.76588(11) 0.0595(11) Uani 1 1 d . . . . .
C25 C -0.6467(4) -0.6832(5) -0.48384(10) 0.0451(9) Uani 1 1 d D . . . .
N2 N -0.8202(5) -0.0619(5) -0.83855(10) 0.0778(12) Uani 1 1 d . . . . .
C23B C -0.8296(6) -0.7717(7) -0.43437(11) 0.0462(15) Uani 0.827(10) 1 d D U P A
1
H23B H -0.906757 -0.690004 -0.442387 0.055 Uiso 0.827(10) 1 calc R U P A 1
C17 C -0.5867(5) -0.4485(6) -0.32220(11) 0.0601(12) Uani 1 1 d . . . . .
C32 C -0.8065(7) -0.2480(8) -0.69793(15) 0.107(2) Uani 1 1 d . . . . .
H32 H -0.892393 -0.181098 -0.701646 0.129 Uiso 1 1 calc R U . . .
C19 C -0.7414(5) -0.6798(6) -0.32658(10) 0.0590(11) Uani 1 1 d . . . . .
C24B C -0.6668(6) -0.7164(7) -0.44168(11) 0.0393(13) Uani 0.827(10) 1 d D U P A
1
H24B H -0.589938 -0.795337 -0.431683 0.047 Uiso 0.827(10) 1 calc R U P A 1
C40 C -0.8815(6) -0.1101(7) -0.77498(13) 0.0850(16) Uani 1 1 d . . . . .
H40 H -0.950519 -0.092497 -0.756634 0.102 Uiso 1 1 calc R U . . .
N1 N -0.6540(6) -0.4172(6) -0.65485(11) 0.0812(12) Uani 1 1 d . . . . .
C33 C -0.7177(5) -0.2747(6) -0.72744(12) 0.0626(12) Uani 1 1 d . . . . .
C35 C -0.5669(7) -0.4394(8) -0.68257(15) 0.0939(18) Uani 1 1 d . . . . .
H35 H -0.480135 -0.504410 -0.677634 0.113 Uiso 1 1 calc R U . . .
C38 C -0.6988(8) -0.1490(10) -0.83033(16) 0.118(3) Uani 1 1 d . . . . .
H38 H -0.632999 -0.165727 -0.849443 0.142 Uiso 1 1 calc R U . . .
C34 C -0.5936(6) -0.3738(8) -0.71867(14) 0.0917(17) Uani 1 1 d . . . . .
H34 H -0.526914 -0.396860 -0.737233 0.110 Uiso 1 1 calc R U . . .
C39 C -0.9111(6) -0.0435(7) -0.81131(13) 0.0850(16) Uani 1 1 d . . . . .
H39 H -1.000601 0.017527 -0.816496 0.102 Uiso 1 1 calc R U . . .
C31 C -0.7701(8) -0.3190(9) -0.66274(16) 0.112(2) Uani 1 1 d . . . . .
H31 H -0.832167 -0.295717 -0.643224 0.134 Uiso 1 1 calc R U . . .
C37 C -0.6596(7) -0.2200(9) -0.79443(16) 0.120(3) Uani 1 1 d . . . . .
H37 H -0.569395 -0.280505 -0.790226 0.144 Uiso 1 1 calc R U . . .
N6 N -0.4141(4) -0.0969(4) -0.03031(8) 0.0583(9) Uani 1 1 d . . . . .
C56 C -0.4795(4) -0.1578(5) -0.10872(10) 0.0508(10) Uani 1 1 d . . . . .
C53 C -0.5062(5) -0.1995(6) -0.15015(10) 0.0574(11) Uani 1 1 d . . . . .
N5 N -0.5484(5) -0.2880(6) -0.22752(9) 0.0805(12) Uani 1 1 d . . . . .
C57 C -0.5544(5) -0.2387(5) -0.08177(10) 0.0532(10) Uani 1 1 d . . . . .
H57 H -0.629003 -0.314892 -0.089389 0.064 Uiso 1 1 calc R U . . .
C60 C -0.3745(5) -0.0431(7) -0.09511(11) 0.0719(13) Uani 1 1 d . . . . .
H60 H -0.323966 0.016774 -0.112370 0.086 Uiso 1 1 calc R U . . .
C58 C -0.5169(5) -0.2048(5) -0.04354(11) 0.0574(11) Uani 1 1 d . . . . .
H58 H -0.567208 -0.261539 -0.025663 0.069 Uiso 1 1 calc R U . . .
C54 C -0.3912(6) -0.1777(10) -0.17405(13) 0.111(3) Uani 1 1 d . . . . .
H54 H -0.296085 -0.133048 -0.164705 0.134 Uiso 1 1 calc R U . . .
C52 C -0.6427(5) -0.2649(6) -0.16639(11) 0.0626(12) Uani 1 1 d . . . . .
H52 H -0.725046 -0.280647 -0.151568 0.075 Uiso 1 1 calc R U . . .
C51 C -0.6582(6) -0.3074(6) -0.20452(12) 0.0687(12) Uani 1 1 d . . . . .
H51 H -0.752026 -0.352618 -0.214681 0.082 Uiso 1 1 calc R U . . .
C59 C -0.3441(5) -0.0165(7) -0.05609(12) 0.0691(13) Uani 1 1 d . . . . .
H59 H -0.271759 0.060589 -0.047576 0.083 Uiso 1 1 calc R U . . .
C55 C -0.4185(6) -0.2228(11) -0.21195(14) 0.128(3) Uani 1 1 d . . . . .
H55 H -0.339381 -0.205939 -0.227699 0.153 Uiso 1 1 calc R U . . .
C23A C -0.764(3) -0.824(2) -0.4304(5) 0.046(4) Uani 0.173(10) 1 d D U P A 2
H23A H -0.667158 -0.885060 -0.426597 0.055 Uiso 0.173(10) 1 calc R U P A 2
C24A C -0.725(3) -0.663(2) -0.4467(5) 0.038(5) Uani 0.173(10) 1 d D U P A 2
H24A H -0.823573 -0.607426 -0.453365 0.046 Uiso 0.173(10) 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
C11 O7 C7 115.9(3) . . ?
C8 O3 H3 109.5 . . ?
C15 C10 C9 121.9(3) . . ?
C11 C10 C9 120.6(3) . . ?
C11 C10 C15 117.5(3) . . ?
O7 C7 H7 108.4 . . ?
O7 C7 C4 106.7(3) . . ?
O7 C7 C8 110.2(3) . . ?
C4 C7 H7 108.4 . . ?
C4 C7 C8 114.6(3) . . ?
C8 C7 H7 108.4 . . ?
C13 C12 H12 121.1 . . ?
C11 C12 H12 121.1 . . ?
C11 C12 C13 117.9(4) . . ?
C10 C9 C8 117.4(3) . . ?
O4 C9 C10 122.8(3) . . ?
O4 C9 C8 119.8(3) . . ?
O5 C15 C10 120.0(4) . . ?
O5 C15 C14 118.7(3) . . ?
C14 C15 C10 121.3(4) . . ?
C4 C3 H3A 119.3 . . ?
C2 C3 H3A 119.3 . . ?
C2 C3 C4 121.4(3) . . ?
C1 O1 H1 109.5 . . ?
C13 O6 H6 109.5 . . ?
C15 O5 H5 109.5 . . ?
O6 C13 C12 115.5(4) . . ?
O6 C13 C14 121.9(3) . . ?
C14 C13 C12 122.5(4) . . ?
O7 C11 C10 120.8(3) . . ?
O7 C11 C12 117.2(3) . . ?
C12 C11 C10 122.0(3) . . ?
C3 C4 C7 119.4(3) . . ?
C5 C4 C7 122.2(3) . . ?
C5 C4 C3 118.4(3) . . ?
C41 N3 C45 116.7(3) . . ?
O1 C1 C2 122.6(3) . . ?
O1 C1 C6 118.3(3) . . ?
C6 C1 C2 119.1(3) . . ?
O3 C8 C7 111.7(3) . . ?
O3 C8 C9 107.1(3) . . ?
O3 C8 H8A 109.3 . . ?
C7 C8 H8A 109.3 . . ?
C9 C8 C7 110.1(3) . . ?
C9 C8 H8A 109.3 . . ?
C2 O2 H2 109.5 . . ?
C42 C43 C46 122.0(4) . . ?
C42 C43 C44 116.8(3) . . ?
C44 C43 C46 121.1(4) . . ?
C3 C2 C1 119.6(3) . . ?
O2 C2 C3 123.1(3) . . ?
O2 C2 C1 117.3(3) . . ?
C1 C6 H6A 119.6 . . ?
C1 C6 C5 120.8(3) . . ?
C5 C6 H6A 119.6 . . ?
C15 C14 H14A 120.6 . . ?
C13 C14 C15 118.9(3) . . ?
C13 C14 H14A 120.6 . . ?
C47 C46 C43 122.0(3) . . ?
C50 C46 C43 121.3(4) . . ?
C50 C46 C47 116.7(4) . . ?
C49 N4 C48 116.2(4) . . ?
N3 C41 H41 118.3 . . ?
N3 C41 C42 123.4(4) . . ?
C42 C41 H41 118.3 . . ?
C43 C42 C41 119.9(4) . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C43 C44 H44 120.5 . . ?
C45 C44 C43 119.1(4) . . ?
C45 C44 H44 120.5 . . ?
C4 C5 C6 120.7(3) . . ?
C4 C5 H5A 119.7 . . ?
C6 C5 H5A 119.7 . . ?
N3 C45 C44 124.1(4) . . ?
N3 C45 H45 117.9 . . ?
C44 C45 H45 117.9 . . ?
C46 C47 H47 120.3 . . ?
C46 C47 C48 119.3(4) . . ?
C48 C47 H47 120.3 . . ?
C46 C50 H50 120.3 . . ?
C46 C50 C49 119.3(5) . . ?
C49 C50 H50 120.3 . . ?
N4 C48 C47 123.7(4) . . ?
N4 C48 H48 118.1 . . ?
C47 C48 H48 118.1 . . ?
N4 C49 C50 124.7(4) . . ?
N4 C49 H49 117.7 . . ?
C50 C49 H49 117.7 . . ?
C21 O12 C24B 116.0(3) . . ?
C24A O12 C21 121.5(6) . . ?
C23B O11 H11 109.5 . . ?
C23A O11 H11A 109.5 . . ?
C21 C20 C22 120.8(3) . . ?
C21 C20 C19 117.3(4) . . ?
C19 C20 C22 121.8(4) . . ?
C28 O14 H14 109.5 . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C25 C26 C27 121.1(4) . . ?
O14 C28 C27 118.1(3) . . ?
O14 C28 C29 122.5(3) . . ?
C27 C28 C29 119.3(3) . . ?
C17 O9 H9 109.5 . . ?
C19 O8 H8 109.5 . . ?
C29 C30 H30 119.3 . . ?
C29 C30 C25 121.4(3) . . ?
C25 C30 H30 119.3 . . ?
C29 O13 H13 109.5 . . ?
C21 C16 H16 120.6 . . ?
C21 C16 C17 118.7(4) . . ?
C17 C16 H16 120.6 . . ?
C26 C27 H27 119.6 . . ?
C28 C27 C26 120.7(4) . . ?
C28 C27 H27 119.6 . . ?
C30 C29 C28 119.2(3) . . ?
O13 C29 C28 116.1(3) . . ?
O13 C29 C30 124.7(3) . . ?
O12 C21 C20 120.5(3) . . ?
O12 C21 C16 117.5(3) . . ?
C16 C21 C20 122.0(3) . . ?
C20 C22 C23B 116.1(4) . . ?
C20 C22 C23A 114.4(10) . . ?
O10 C22 C20 123.0(3) . . ?
O10 C22 C23B 120.6(4) . . ?
O10 C22 C23A 118.0(9) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C19 C18 C17 119.6(3) . . ?
C40 C36 C33 122.1(4) . . ?
C37 C36 C40 115.2(4) . . ?
C37 C36 C33 122.7(4) . . ?
C26 C25 C30 118.2(3) . . ?
C26 C25 C24B 116.2(4) . . ?
C26 C25 C24A 141.7(10) . . ?
C30 C25 C24B 125.6(4) . . ?
C30 C25 C24A 100.0(10) . . ?
C38 N2 C39 116.2(4) . . ?
O11 C23B C22 106.2(4) . . ?
O11 C23B H23B 110.0 . . ?
O11 C23B C24B 114.8(5) . . ?
C22 C23B H23B 110.0 . . ?
C24B C23B C22 105.7(4) . . ?
C24B C23B H23B 110.0 . . ?
O9 C17 C16 116.9(4) . . ?
O9 C17 C18 122.1(3) . . ?
C18 C17 C16 121.0(4) . . ?
C33 C32 H32 119.7 . . ?
C33 C32 C31 120.5(5) . . ?
C31 C32 H32 119.7 . . ?
O8 C19 C20 119.5(4) . . ?
O8 C19 C18 119.2(3) . . ?
C18 C19 C20 121.3(4) . . ?
O12 C24B C25 105.4(4) . . ?
O12 C24B C23B 109.1(5) . . ?
O12 C24B H24B 109.2 . . ?
C25 C24B H24B 109.2 . . ?
C23B C24B C25 114.7(4) . . ?
C23B C24B H24B 109.2 . . ?
C36 C40 H40 119.6 . . ?
C36 C40 C39 120.7(4) . . ?
C39 C40 H40 119.6 . . ?
C35 N1 C31 115.0(4) . . ?
C32 C33 C36 122.5(4) . . ?
C32 C33 C34 114.8(4) . . ?
C34 C33 C36 122.7(4) . . ?
N1 C35 H35 117.6 . . ?
N1 C35 C34 124.8(5) . . ?
C34 C35 H35 117.6 . . ?
N2 C38 H38 118.0 . . ?
N2 C38 C37 124.1(5) . . ?
C37 C38 H38 118.0 . . ?
C33 C34 C35 120.3(5) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
N2 C39 C40 123.5(5) . . ?
N2 C39 H39 118.3 . . ?
C40 C39 H39 118.3 . . ?
C32 C31 H31 117.8 . . ?
N1 C31 C32 124.4(5) . . ?
N1 C31 H31 117.8 . . ?
C36 C37 C38 120.3(5) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
C58 N6 C59 117.1(3) . . ?
C57 C56 C53 120.7(4) . . ?
C60 C56 C53 122.3(4) . . ?
C60 C56 C57 117.0(4) . . ?
C54 C53 C56 120.8(4) . . ?
C52 C53 C56 122.7(4) . . ?
C52 C53 C54 116.5(4) . . ?
C55 N5 C51 115.9(4) . . ?
C56 C57 H57 120.6 . . ?
C58 C57 C56 118.7(4) . . ?
C58 C57 H57 120.6 . . ?
C56 C60 H60 119.8 . . ?
C56 C60 C59 120.4(4) . . ?
C59 C60 H60 119.8 . . ?
N6 C58 C57 124.5(4) . . ?
N6 C58 H58 117.8 . . ?
C57 C58 H58 117.8 . . ?
C53 C54 H54 120.4 . . ?
C53 C54 C55 119.1(5) . . ?
C55 C54 H54 120.4 . . ?
C53 C52 H52 120.0 . . ?
C53 C52 C51 120.1(4) . . ?
C51 C52 H52 120.0 . . ?
N5 C51 C52 123.8(4) . . ?
N5 C51 H51 118.1 . . ?
C52 C51 H51 118.1 . . ?
N6 C59 C60 122.3(5) . . ?
N6 C59 H59 118.8 . . ?
C60 C59 H59 118.8 . . ?
N5 C55 C54 124.6(5) . . ?
N5 C55 H55 117.7 . . ?
C54 C55 H55 117.7 . . ?
O11 C23A C22 106.4(14) . . ?
O11 C23A H23A 107.9 . . ?
O11 C23A C24A 118(2) . . ?
C22 C23A H23A 107.9 . . ?
C24A C23A C22 108.4(11) . . ?
C24A C23A H23A 107.9 . . ?
O12 C24A C25 109.1(14) . . ?
O12 C24A C23A 115(2) . . ?
O12 C24A H24A 107.4 . . ?
C25 C24A H24A 107.4 . . ?
C23A C24A C25 110.4(11) . . ?
C23A C24A H24A 107.4 . . ?
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
O7 C7 1.442(4) . ?
O7 C11 1.366(4) . ?
O3 H3 0.8200 . ?
O3 C8 1.408(4) . ?
C10 C9 1.424(5) . ?
C10 C15 1.418(5) . ?
C10 C11 1.405(5) . ?
O4 C9 1.235(4) . ?
C7 H7 0.9800 . ?
C7 C4 1.511(4) . ?
C7 C8 1.523(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.407(5) . ?
C12 C11 1.369(5) . ?
C9 C8 1.513(5) . ?
C15 O5 1.345(5) . ?
C15 C14 1.374(5) . ?
C3 H3A 0.9300 . ?
C3 C4 1.389(4) . ?
C3 C2 1.378(4) . ?
O1 H1 0.8200 . ?
O1 C1 1.359(4) . ?
O6 H6 0.8200 . ?
O6 C13 1.349(5) . ?
O5 H5 0.8200 . ?
C13 C14 1.365(6) . ?
C4 C5 1.378(5) . ?
N3 C41 1.319(5) . ?
N3 C45 1.325(5) . ?
C1 C2 1.390(5) . ?
C1 C6 1.380(5) . ?
C8 H8A 0.9800 . ?
O2 H2 0.8200 . ?
O2 C2 1.363(4) . ?
C43 C46 1.480(5) . ?
C43 C42 1.377(6) . ?
C43 C44 1.383(5) . ?
C6 H6A 0.9300 . ?
C6 C5 1.380(5) . ?
C14 H14A 0.9300 . ?
C46 C47 1.382(5) . ?
C46 C50 1.351(6) . ?
N4 C48 1.305(5) . ?
N4 C49 1.304(6) . ?
C41 H41 0.9300 . ?
C41 C42 1.377(5) . ?
C42 H42 0.9300 . ?
C44 H44 0.9300 . ?
C44 C45 1.374(5) . ?
C5 H5A 0.9300 . ?
C45 H45 0.9300 . ?
C47 H47 0.9300 . ?
C47 C48 1.388(5) . ?
C50 H50 0.9300 . ?
C50 C49 1.387(6) . ?
C48 H48 0.9300 . ?
C49 H49 0.9300 . ?
O12 C21 1.365(4) . ?
O12 C24B 1.438(6) . ?
O12 C24A 1.36(3) . ?
O11 H11 0.8200 . ?
O11 H11A 0.8200 . ?
O11 C23B 1.390(6) . ?
O11 C23A 1.38(3) . ?
C20 C21 1.396(5) . ?
C20 C22 1.430(6) . ?
C20 C19 1.422(5) . ?
O14 H14 0.8200 . ?
O14 C28 1.360(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.375(5) . ?
C26 C25 1.373(5) . ?
C28 C27 1.364(5) . ?
C28 C29 1.394(5) . ?
O9 H9 0.8200 . ?
O9 C17 1.340(5) . ?
O8 H8 0.8200 . ?
O8 C19 1.343(5) . ?
O10 C22 1.233(5) . ?
C30 H30 0.9300 . ?
C30 C29 1.380(4) . ?
C30 C25 1.382(5) . ?
O13 H13 0.8200 . ?
O13 C29 1.359(4) . ?
C16 H16 0.9300 . ?
C16 C21 1.366(5) . ?
C16 C17 1.395(5) . ?
C27 H27 0.9300 . ?
C22 C23B 1.529(5) . ?
C22 C23A 1.535(11) . ?
C18 H18 0.9300 . ?
C18 C17 1.388(6) . ?
C18 C19 1.351(6) . ?
C36 C40 1.363(6) . ?
C36 C33 1.482(5) . ?
C36 C37 1.349(6) . ?
C25 C24B 1.526(5) . ?
C25 C24A 1.532(12) . ?
N2 C38 1.288(7) . ?
N2 C39 1.302(6) . ?
C23B H23B 0.9800 . ?
C23B C24B 1.524(6) . ?
C32 H32 0.9300 . ?
C32 C33 1.365(6) . ?
C32 C31 1.374(7) . ?
C24B H24B 0.9800 . ?
C40 H40 0.9300 . ?
C40 C39 1.387(6) . ?
N1 C35 1.298(6) . ?
N1 C31 1.308(7) . ?
C33 C34 1.369(7) . ?
C35 H35 0.9300 . ?
C35 C34 1.374(6) . ?
C38 H38 0.9300 . ?
C38 C37 1.399(7) . ?
C34 H34 0.9300 . ?
C39 H39 0.9300 . ?
C31 H31 0.9300 . ?
C37 H37 0.9300 . ?
N6 C58 1.323(5) . ?
N6 C59 1.323(5) . ?
C56 C53 1.482(5) . ?
C56 C57 1.378(5) . ?
C56 C60 1.378(6) . ?
C53 C54 1.372(6) . ?
C53 C52 1.368(6) . ?
N5 C51 1.313(5) . ?
N5 C55 1.313(7) . ?
C57 H57 0.9300 . ?
C57 C58 1.370(5) . ?
C60 H60 0.9300 . ?
C60 C59 1.378(5) . ?
C58 H58 0.9300 . ?
C54 H54 0.9300 . ?
C54 C55 1.373(6) . ?
C52 H52 0.9300 . ?
C52 C51 1.371(6) . ?
C51 H51 0.9300 . ?
C59 H59 0.9300 . ?
C55 H55 0.9300 . ?
C23A H23A 0.9800 . ?
C23A C24A 1.526(11) . ?
C24A H24A 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
O7 C7 C4 C3 116.2(3) . . . . ?
O7 C7 C4 C5 -63.1(4) . . . . ?
O7 C7 C8 O3 -172.4(3) . . . . ?
O7 C7 C8 C9 -53.6(4) . . . . ?
C10 C9 C8 O3 151.0(3) . . . . ?
C10 C9 C8 C7 29.5(5) . . . . ?
C10 C15 C14 C13 -0.3(6) . . . . ?
O4 C9 C8 O3 -30.6(5) . . . . ?
O4 C9 C8 C7 -152.2(4) . . . . ?
C7 O7 C11 C10 -27.3(5) . . . . ?
C7 O7 C11 C12 154.0(3) . . . . ?
C7 C4 C5 C6 179.4(4) . . . . ?
C12 C13 C14 C15 -0.1(7) . . . . ?
C9 C10 C15 O5 -0.7(6) . . . . ?
C9 C10 C15 C14 -178.8(4) . . . . ?
C9 C10 C11 O7 0.6(6) . . . . ?
C9 C10 C11 C12 179.3(4) . . . . ?
C15 C10 C9 O4 -2.4(6) . . . . ?
C15 C10 C9 C8 175.9(4) . . . . ?
C15 C10 C11 O7 -178.5(3) . . . . ?
C15 C10 C11 C12 0.1(6) . . . . ?
C3 C4 C5 C6 0.1(6) . . . . ?
O1 C1 C2 C3 178.5(4) . . . . ?
O1 C1 C2 O2 -0.1(5) . . . . ?
O1 C1 C6 C5 179.8(4) . . . . ?
O6 C13 C14 C15 -177.8(4) . . . . ?
O5 C15 C14 C13 -178.4(4) . . . . ?
C13 C12 C11 O7 178.1(4) . . . . ?
C13 C12 C11 C10 -0.6(6) . . . . ?
C11 O7 C7 C4 179.0(3) . . . . ?
C11 O7 C7 C8 54.0(4) . . . . ?
C11 C10 C9 O4 178.5(4) . . . . ?
C11 C10 C9 C8 -3.2(6) . . . . ?
C11 C10 C15 O5 178.4(4) . . . . ?
C11 C10 C15 C14 0.3(6) . . . . ?
C11 C12 C13 O6 178.4(4) . . . . ?
C11 C12 C13 C14 0.6(7) . . . . ?
C4 C7 C8 O3 67.3(4) . . . . ?
C4 C7 C8 C9 -173.9(3) . . . . ?
C4 C3 C2 C1 2.7(5) . . . . ?
C4 C3 C2 O2 -178.8(3) . . . . ?
N3 C41 C42 C43 0.0(7) . . . . ?
C1 C6 C5 C4 0.7(6) . . . . ?
C8 C7 C4 C3 -121.5(4) . . . . ?
C8 C7 C4 C5 59.2(4) . . . . ?
C43 C46 C47 C48 178.9(4) . . . . ?
C43 C46 C50 C49 -179.0(6) . . . . ?
C43 C44 C45 N3 -0.7(6) . . . . ?
C2 C3 C4 C7 178.8(3) . . . . ?
C2 C3 C4 C5 -1.8(5) . . . . ?
C2 C1 C6 C5 0.1(6) . . . . ?
C6 C1 C2 C3 -1.8(5) . . . . ?
C6 C1 C2 O2 179.6(4) . . . . ?
C46 C43 C42 C41 177.3(4) . . . . ?
C46 C43 C44 C45 -177.0(4) . . . . ?
C46 C47 C48 N4 0.2(8) . . . . ?
C46 C50 C49 N4 0.0(12) . . . . ?
C41 N3 C45 C44 -0.3(6) . . . . ?
C42 C43 C46 C47 159.6(4) . . . . ?
C42 C43 C46 C50 -21.8(7) . . . . ?
C42 C43 C44 C45 1.2(6) . . . . ?
C44 C43 C46 C47 -22.3(6) . . . . ?
C44 C43 C46 C50 156.3(5) . . . . ?
C44 C43 C42 C41 -0.9(6) . . . . ?
C45 N3 C41 C42 0.7(7) . . . . ?
C47 C46 C50 C49 -0.3(9) . . . . ?
C50 C46 C47 C48 0.2(7) . . . . ?
C48 N4 C49 C50 0.4(11) . . . . ?
C49 N4 C48 C47 -0.5(8) . . . . ?
O11 C23B C24B O12 -179.1(3) . . . . ?
O11 C23B C24B C25 63.0(7) . . . . ?
O11 C23A C24A O12 170.1(12) . . . . ?
O11 C23A C24A C25 -66(3) . . . . ?
C20 C22 C23B O11 161.9(4) . . . . ?
C20 C22 C23B C24B 39.5(7) . . . . ?
C20 C22 C23A O11 -170.4(10) . . . . ?
C20 C22 C23A C24A -43(3) . . . . ?
O14 C28 C27 C26 179.5(4) . . . . ?
O14 C28 C29 C30 -179.1(4) . . . . ?
O14 C28 C29 O13 -0.7(6) . . . . ?
C26 C25 C24B O12 109.7(4) . . . . ?
C26 C25 C24B C23B -130.2(6) . . . . ?
C26 C25 C24A O12 68.6(17) . . . . ?
C26 C25 C24A C23A -59(3) . . . . ?
O10 C22 C23B O11 -23.4(7) . . . . ?
O10 C22 C23B C24B -145.8(5) . . . . ?
O10 C22 C23A O11 33(2) . . . . ?
O10 C22 C23A C24A 160.6(19) . . . . ?
C30 C25 C24B O12 -69.3(5) . . . . ?
C30 C25 C24B C23B 50.7(7) . . . . ?
C30 C25 C24A O12 -107.0(14) . . . . ?
C30 C25 C24A C23A 126(2) . . . . ?
C27 C26 C25 C30 0.8(6) . . . . ?
C27 C26 C25 C24B -178.3(4) . . . . ?
C27 C26 C25 C24A -174.3(14) . . . . ?
C27 C28 C29 C30 0.8(6) . . . . ?
C27 C28 C29 O13 179.2(4) . . . . ?
C29 C28 C27 C26 -0.4(6) . . . . ?
C29 C30 C25 C26 -0.4(5) . . . . ?
C29 C30 C25 C24B 178.6(4) . . . . ?
C29 C30 C25 C24A 176.5(9) . . . . ?
C21 O12 C24B C25 179.0(3) . . . . ?
C21 O12 C24B C23B 55.3(6) . . . . ?
C21 O12 C24A C25 -159.6(7) . . . . ?
C21 O12 C24A C23A -35(2) . . . . ?
C21 C20 C22 O10 178.0(5) . . . . ?
C21 C20 C22 C23B -7.5(7) . . . . ?
C21 C20 C22 C23A 22.5(12) . . . . ?
C21 C20 C19 O8 -177.1(4) . . . . ?
C21 C20 C19 C18 2.2(6) . . . . ?
C21 C16 C17 O9 -178.9(4) . . . . ?
C21 C16 C17 C18 0.3(7) . . . . ?
C22 C20 C21 O12 -4.6(6) . . . . ?
C22 C20 C21 C16 173.2(4) . . . . ?
C22 C20 C19 O8 6.4(7) . . . . ?
C22 C20 C19 C18 -174.4(4) . . . . ?
C22 C23B C24B O12 -62.4(6) . . . . ?
C22 C23B C24B C25 179.7(4) . . . . ?
C22 C23A C24A O12 49(3) . . . . ?
C22 C23A C24A C25 173.1(13) . . . . ?
C36 C40 C39 N2 -0.2(9) . . . . ?
C36 C33 C34 C35 -179.8(5) . . . . ?
C25 C26 C27 C28 -0.4(7) . . . . ?
C25 C30 C29 C28 -0.4(5) . . . . ?
C25 C30 C29 O13 -178.6(4) . . . . ?
N2 C38 C37 C36 0.8(12) . . . . ?
C17 C16 C21 O12 -180.0(4) . . . . ?
C17 C16 C21 C20 2.2(6) . . . . ?
C17 C18 C19 C20 0.2(7) . . . . ?
C17 C18 C19 O8 179.4(4) . . . . ?
C32 C33 C34 C35 0.7(8) . . . . ?
C19 C20 C21 O12 178.8(4) . . . . ?
C19 C20 C21 C16 -3.4(6) . . . . ?
C19 C20 C22 O10 -5.5(8) . . . . ?
C19 C20 C22 C23B 169.0(5) . . . . ?
C19 C20 C22 C23A -161.0(11) . . . . ?
C19 C18 C17 O9 177.6(4) . . . . ?
C19 C18 C17 C16 -1.5(7) . . . . ?
C24B O12 C21 C20 -20.4(5) . . . . ?
C24B O12 C21 C16 161.7(4) . . . . ?
C40 C36 C33 C32 -4.6(8) . . . . ?
C40 C36 C33 C34 176.0(6) . . . . ?
C40 C36 C37 C38 -0.1(10) . . . . ?
N1 C35 C34 C33 1.2(10) . . . . ?
C33 C36 C40 C39 -179.6(5) . . . . ?
C33 C36 C37 C38 179.3(6) . . . . ?
C33 C32 C31 N1 -1.5(11) . . . . ?
C35 N1 C31 C32 3.2(10) . . . . ?
C38 N2 C39 C40 0.9(9) . . . . ?
C39 N2 C38 C37 -1.2(11) . . . . ?
C31 C32 C33 C36 180.0(6) . . . . ?
C31 C32 C33 C34 -0.6(9) . . . . ?
C31 N1 C35 C34 -3.1(9) . . . . ?
C37 C36 C40 C39 -0.2(8) . . . . ?
C37 C36 C33 C32 176.1(7) . . . . ?
C37 C36 C33 C34 -3.3(8) . . . . ?
C56 C53 C54 C55 177.8(7) . . . . ?
C56 C53 C52 C51 -177.1(4) . . . . ?
C56 C57 C58 N6 1.0(6) . . . . ?
C56 C60 C59 N6 -0.8(8) . . . . ?
C53 C56 C57 C58 174.8(4) . . . . ?
C53 C56 C60 C59 -174.9(4) . . . . ?
C53 C54 C55 N5 -0.7(14) . . . . ?
C53 C52 C51 N5 -0.6(8) . . . . ?
C57 C56 C53 C54 -150.0(6) . . . . ?
C57 C56 C53 C52 28.1(6) . . . . ?
C57 C56 C60 C59 2.1(7) . . . . ?
C60 C56 C53 C54 26.9(7) . . . . ?
C60 C56 C53 C52 -155.0(5) . . . . ?
C60 C56 C57 C58 -2.2(6) . . . . ?
C58 N6 C59 C60 -0.4(7) . . . . ?
C54 C53 C52 C51 1.0(8) . . . . ?
C52 C53 C54 C55 -0.4(11) . . . . ?
C51 N5 C55 C54 1.1(12) . . . . ?
C59 N6 C58 C57 0.4(6) . . . . ?
C55 N5 C51 C52 -0.4(9) . . . . ?
C24A O12 C21 C20 11.0(13) . . . . ?
C24A O12 C21 C16 -166.8(12) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.2(13)
2 0.8(13)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168350021
