#------------------------------------------------------------------------------
#$Date: 2023-06-15 10:38:39 +0300 (Thu, 15 Jun 2023) $
#$Revision: 284469 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/73/8107364.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_8107364
loop_
_publ_author_name
'Chen, Qing-Gang'
'Wan, Wei'
'Peng, Guo-Ying'
'Huang, Chang-gan'
_publ_section_title
;
 Crystal structure of
 S-2-(1-(5-methylpyridin-2-ylamino)octyl)-3-hydroxynaphthalene-1,4-dione,
 C24H28N2O3
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              101
_journal_page_last               103
_journal_paper_doi               10.1515/ncrs-2022-0447
_journal_volume                  238
_journal_year                    2023
_chemical_formula_sum            'C48 H56 N4 O6'
_chemical_formula_weight         784.96
_chemical_name_systematic
S-2-(1-(5-methylpyridin-2-ylamino)octyl)-3-hydroxynaphthalene-1,4-dione
_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'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 111.908(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.8878(5)
_cell_length_b                   27.5641(11)
_cell_length_c                   13.0517(6)
_cell_measurement_reflns_used    2788
_cell_measurement_temperature    180.(2)
_cell_measurement_theta_max      70.062
_cell_measurement_theta_min      3.206
_cell_volume                     4301.7(3)
_computing_cell_refinement       'APEX2, SAINT and SADABS [1]'
_computing_data_collection       'APEX2, SAINT and SADABS [1]'
_computing_data_reduction        'APEX2, SAINT and SADABS [1]'
_computing_molecular_graphics    'Diamond 4.0 [4]'
_computing_publication_material  'SHELXL-2019/1 (Sheldrick, 2019) [3]'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019) [3]'
_computing_structure_solution    'XT, VERSION 2018/2 [2]'
_diffrn_ambient_temperature      180.(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device       Bruker
_diffrn_measurement_device_type  'D8 quest'
_diffrn_measurement_method       'phi and omi'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0932
_diffrn_reflns_av_unetI/netI     0.0550
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            58214
_diffrn_reflns_theta_full        67.68
_diffrn_reflns_theta_max         70.34
_diffrn_reflns_theta_min         3.21
_exptl_absorpt_coefficient_mu    0.639
_exptl_absorpt_process_details
;
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.278
_refine_diff_density_min         -0.243
_refine_ls_extinction_coef       0.0030(2)
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         8024
_refine_ls_number_restraints     58
_refine_ls_restrained_S_all      1.188
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0576
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0771P)²+1.2688P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1490
_refine_ls_wR_factor_ref         0.1749
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5471
_reflns_number_total             8024
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_j_ncrs-2022-0447_suppl.cif
_cod_data_source_block           RS031_280_3_1
_cod_database_code               8107364
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C22 0.2529(5) 0.8192(2) 0.0948(7) 0.076(2) Uani d U P D 0.668(7) A 1
H H22A 0.221702 0.841559 0.135386 0.092000 Uiso calc U P R 0.668(7) A 1
H H22B 0.263417 0.837742 0.034403 0.092000 Uiso calc U P R 0.668(7) A 1
C C23 0.1729(4) 0.7790(2) 0.0471(4) 0.0807(18) Uani d U P D 0.668(7) A 1
H H23A 0.101759 0.792248 -0.003774 0.121000 Uiso calc U P R 0.668(7) A 1
H H23B 0.160315 0.761329 0.106642 0.121000 Uiso calc U P R 0.668(7) A 1
H H23C 0.203684 0.756818 0.007013 0.121000 Uiso calc U P R 0.668(7) A 1
C C22A 0.2469(10) 0.7972(5) 0.0771(13) 0.075(4) Uani d U P D 0.332(7) A 2
H H22C 0.251047 0.809317 0.007345 0.090000 Uiso calc U P R 0.332(7) A 2
H H22D 0.220793 0.763153 0.065988 0.090000 Uiso calc U P R 0.332(7) A 2
C C23A 0.1678(7) 0.8276(4) 0.1089(8) 0.075(3) Uani d U P D 0.332(7) A 2
H H23D 0.091155 0.821898 0.056961 0.113000 Uiso calc U P R 0.332(7) A 2
H H23E 0.186617 0.861982 0.106948 0.113000 Uiso calc U P R 0.332(7) A 2
H H23F 0.173640 0.818993 0.183717 0.113000 Uiso calc U P R 0.332(7) A 2
O O1 1.07569(15) 0.61438(7) 0.54966(15) 0.0674(5) Uani d . . . 1.000000 . .
O O2 0.86880(13) 0.62931(6) 0.40281(13) 0.0495(4) Uani d . . D 1.000000 . .
O O3 1.01984(13) 0.73377(6) 0.21038(14) 0.0538(4) Uani d . . . 1.000000 . .
O O4 0.47394(17) 0.46370(7) 0.37084(17) 0.0702(6) Uani d . . . 1.000000 . .
O O5 0.63427(16) 0.48746(7) 0.05020(15) 0.0610(5) Uani d . . . 1.000000 . .
O O6 0.65372(13) 0.56044(6) 0.19051(13) 0.0496(4) Uani d . . D 1.000000 . .
N N1 0.76827(15) 0.64717(7) 0.16285(15) 0.0413(4) Uani d . . . 1.000000 . .
H H1 0.721490 0.632414 0.187300 0.050000 Uiso calc U . R 1.000000 . .
N N2 0.74383(15) 0.58277(7) 0.04423(16) 0.0414(4) Uani d . . D 1.000000 . .
H H1BB 0.705(2) 0.5676(10) 0.083(2) 0.062000 Uiso d U . . 1.000000 . .
N N3 0.87973(15) 0.55218(7) 0.53027(16) 0.0447(5) Uani d . . D 1.000000 . .
H H1C 0.895(2) 0.5824(11) 0.504(2) 0.067000 Uiso d U . . 1.000000 . .
N N4 0.69499(15) 0.56853(7) 0.42702(15) 0.0457(5) Uani d . . . 1.000000 . .
H H4 0.716477 0.597475 0.414401 0.055000 Uiso calc U . R 1.000000 . .
C C1 1.14303(18) 0.70180(8) 0.3797(2) 0.0443(5) Uani d . . . 1.000000 . .
C C2 1.23243(19) 0.72779(9) 0.3729(2) 0.0513(6) Uani d . . . 1.000000 . .
H H2 1.221134 0.749379 0.312977 0.062000 Uiso calc U . R 1.000000 . .
C C3 1.3384(2) 0.72225(10) 0.4538(2) 0.0585(7) Uani d . . . 1.000000 . .
H H3 1.399483 0.740196 0.449197 0.070000 Uiso calc U . R 1.000000 . .
C C4 1.3555(2) 0.69077(10) 0.5409(2) 0.0623(7) Uani d . . . 1.000000 . .
H H4A 1.428220 0.687005 0.595817 0.075000 Uiso calc U . R 1.000000 . .
C C5 1.2672(2) 0.66484(10) 0.5482(2) 0.0596(7) Uani d . . . 1.000000 . .
H H5 1.279247 0.643128 0.608075 0.071000 Uiso calc U . R 1.000000 . .
C C6 1.16026(18) 0.67038(8) 0.46790(19) 0.0460(6) Uani d . . . 1.000000 . .
C C7 1.0643(2) 0.64363(9) 0.4759(2) 0.0489(6) Uani d . . . 1.000000 . .
C C8 0.94839(18) 0.65275(8) 0.39024(18) 0.0426(5) Uani d . . . 1.000000 . .
C C9 0.93542(17) 0.68413(8) 0.30336(18) 0.0412(5) Uani d . . . 1.000000 . .
C C10 1.02895(18) 0.70791(8) 0.29175(19) 0.0427(5) Uani d . . . 1.000000 . .
C C11 0.81984(17) 0.69279(8) 0.21659(19) 0.0424(5) Uani d . . . 1.000000 . .
H H11 0.828751 0.714137 0.158464 0.051000 Uiso calc U . R 1.000000 . .
C C12 0.78837(17) 0.62684(8) 0.07902(18) 0.0395(5) Uani d . . . 1.000000 . .
C C13 0.75449(19) 0.55941(9) -0.0425(2) 0.0487(6) Uani d . . . 1.000000 . .
H H13 0.720947 0.528412 -0.063140 0.058000 Uiso calc U . R 1.000000 . .
C C14 0.8118(2) 0.57914(10) -0.1007(2) 0.0557(6) Uani d . . . 1.000000 . .
C C15 0.8617(2) 0.62435(10) -0.0643(2) 0.0568(7) Uani d . . . 1.000000 . .
H H15 0.904020 0.639008 -0.102018 0.068000 Uiso calc U . R 1.000000 . .
C C16 0.85175(19) 0.64814(9) 0.0235(2) 0.0481(6) Uani d . . . 1.000000 . .
H H16 0.887128 0.678626 0.046738 0.058000 Uiso calc U . R 1.000000 . .
C C17 0.74135(18) 0.71869(9) 0.2622(2) 0.0465(6) Uani d . . . 1.000000 . .
H H17A 0.732401 0.698412 0.320931 0.056000 Uiso calc U . R 1.000000 . .
H H17B 0.776142 0.749697 0.296192 0.056000 Uiso calc U . R 1.000000 . .
C C18 0.62632(19) 0.72917(10) 0.1751(2) 0.0518(6) Uani d . . . 1.000000 . .
H H18A 0.635749 0.746513 0.112723 0.062000 Uiso calc U . R 1.000000 . .
H H18B 0.588559 0.697977 0.146521 0.062000 Uiso calc U . R 1.000000 . .
C C19 0.5523(2) 0.75897(11) 0.2166(2) 0.0610(7) Uani d . . . 1.000000 . .
H H19A 0.589935 0.790279 0.244465 0.073000 Uiso calc U . R 1.000000 . .
H H19B 0.543993 0.741800 0.279739 0.073000 Uiso calc U . R 1.000000 . .
C C20 0.4370(2) 0.76923(10) 0.1315(2) 0.0591(7) Uani d . . . 1.000000 . .
H H20A 0.445320 0.785493 0.067314 0.071000 Uiso calc U . R 1.000000 . .
H H20B 0.398445 0.737953 0.105366 0.071000 Uiso calc U . R 1.000000 . .
C C21 0.3648(2) 0.80028(14) 0.1724(3) 0.0769(9) Uani d U . D 1.000000 . .
H H21A 0.358(3) 0.7835(15) 0.238(3) 0.115000 Uiso d U . . 1.000000 B 1
H H21B 0.408(3) 0.8310(15) 0.202(3) 0.115000 Uiso d U . . 1.000000 C 2
C C24 0.8202(3) 0.55325(13) -0.1988(3) 0.0824(10) Uani d . . . 1.000000 . .
H H24A 0.894955 0.539059 -0.178374 0.124000 Uiso calc U . R 1.000000 . .
H H24B 0.807228 0.576365 -0.259354 0.124000 Uiso calc U . R 1.000000 . .
H H24C 0.763894 0.527456 -0.222509 0.124000 Uiso calc U . R 1.000000 . .
C C25 0.77112(18) 0.53869(8) 0.49711(18) 0.0426(5) Uani d . . . 1.000000 . .
C C26 0.96399(19) 0.52646(9) 0.60520(19) 0.0480(6) Uani d . . . 1.000000 . .
H H26 1.038583 0.538007 0.626869 0.058000 Uiso calc U . R 1.000000 . .
C C27 0.9442(2) 0.48454(9) 0.64998(19) 0.0482(6) Uani d . . . 1.000000 . .
C C28 0.8319(2) 0.46896(9) 0.6120(2) 0.0517(6) Uani d . . . 1.000000 . .
H H28 0.815023 0.439178 0.638949 0.062000 Uiso calc U . R 1.000000 . .
C C29 0.7467(2) 0.49496(9) 0.53803(19) 0.0479(6) Uani d . . . 1.000000 . .
H H29 0.671803 0.483581 0.514633 0.057000 Uiso calc U . R 1.000000 . .
C C30 0.57654(18) 0.55452(9) 0.37034(19) 0.0454(5) Uani d . . . 1.000000 . .
H H30 0.548498 0.541787 0.426997 0.054000 Uiso calc U . R 1.000000 . .
C C31 0.56625(17) 0.51467(8) 0.28782(19) 0.0433(5) Uani d . . . 1.000000 . .
C C32 0.5143(2) 0.46969(9) 0.2992(2) 0.0511(6) Uani d . . . 1.000000 . .
C C33 0.5100(2) 0.42870(9) 0.2229(2) 0.0527(6) Uani d . . . 1.000000 . .
C C34 0.55041(19) 0.43416(9) 0.1379(2) 0.0516(6) Uani d . . . 1.000000 . .
C C35 0.59870(19) 0.48094(9) 0.1243(2) 0.0478(6) Uani d . . . 1.000000 . .
C C36 0.60727(18) 0.52147(8) 0.20470(19) 0.0433(5) Uani d . . . 1.000000 . .
C C37 1.0375(2) 0.45776(10) 0.7383(2) 0.0624(7) Uani d . . . 1.000000 . .
H H37A 1.021715 0.422866 0.731849 0.094000 Uiso calc U . R 1.000000 . .
H H37B 1.042824 0.469074 0.811303 0.094000 Uiso calc U . R 1.000000 . .
H H37C 1.108328 0.463965 0.729056 0.094000 Uiso calc U . R 1.000000 . .
C C38 0.5099(2) 0.60023(9) 0.3193(2) 0.0517(6) Uani d . . . 1.000000 . .
H H38A 0.518645 0.624137 0.378518 0.062000 Uiso calc U . R 1.000000 . .
H H38B 0.541149 0.614790 0.267601 0.062000 Uiso calc U . R 1.000000 . .
C C39 0.3863(2) 0.59017(11) 0.2577(2) 0.0653(8) Uani d . . . 1.000000 . .
H H39A 0.355790 0.574794 0.308997 0.078000 Uiso calc U . R 1.000000 . .
H H39B 0.377779 0.566794 0.197452 0.078000 Uiso calc U . R 1.000000 . .
C C40 0.3182(2) 0.63538(12) 0.2086(2) 0.0719(9) Uani d . . . 1.000000 . .
H H40A 0.348026 0.650364 0.156252 0.086000 Uiso calc U . R 1.000000 . .
H H40B 0.328256 0.659001 0.268685 0.086000 Uiso calc U . R 1.000000 . .
C C41 0.1936(2) 0.62596(14) 0.1484(3) 0.0844(11) Uani d . . . 1.000000 . .
H H41A 0.153811 0.657459 0.134352 0.101000 Uiso calc U . R 1.000000 . .
H H41B 0.166185 0.606840 0.197430 0.101000 Uiso calc U . R 1.000000 . .
C C42 0.1633(2) 0.59899(12) 0.0386(3) 0.0779(10) Uani d . . . 1.000000 . .
H H42A 0.214979 0.571209 0.049023 0.094000 Uiso calc U . R 1.000000 . .
H H42B 0.086632 0.585843 0.016895 0.094000 Uiso calc U . R 1.000000 . .
C C43 0.1691(3) 0.63039(12) -0.0534(3) 0.0769(9) Uani d . . . 1.000000 . .
H H43A 0.245719 0.643690 -0.031616 0.092000 Uiso calc U . R 1.000000 . .
H H43B 0.117121 0.658059 -0.064244 0.092000 Uiso calc U . R 1.000000 . .
C C44 0.1399(3) 0.60346(17) -0.1613(3) 0.1117(15) Uani d . . . 1.000000 . .
H H44A 0.154559 0.624307 -0.215191 0.168000 Uiso calc U . R 1.000000 . .
H H44B 0.060522 0.594567 -0.189274 0.168000 Uiso calc U . R 1.000000 . .
H H44C 0.185522 0.574027 -0.149429 0.168000 Uiso calc U . R 1.000000 . .
C C45 0.4658(2) 0.38444(10) 0.2370(2) 0.0654(8) Uani d . . . 1.000000 . .
H H45 0.437030 0.380671 0.293829 0.078000 Uiso calc U . R 1.000000 . .
C C46 0.4634(3) 0.34583(11) 0.1686(3) 0.0774(10) Uani d . . . 1.000000 . .
H H46 0.434166 0.315446 0.179328 0.093000 Uiso calc U . R 1.000000 . .
C C47 0.5033(3) 0.35125(10) 0.0850(3) 0.0776(10) Uani d . . . 1.000000 . .
H H47 0.501544 0.324458 0.038567 0.093000 Uiso calc U . R 1.000000 . .
C C48 0.5461(2) 0.39533(10) 0.0676(2) 0.0644(8) Uani d . . . 1.000000 . .
H H48 0.572039 0.399054 0.008867 0.077000 Uiso calc U . R 1.000000 . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
C23 C22 C21 . . 111.3(5)
C23A C22A C21 . . 108.0(10)
C12 N1 C11 . . 123.83(19)
C12 N2 C13 . . 123.2(2)
C25 N3 C26 . . 122.7(2)
C25 N4 C30 . . 122.4(2)
C2 C1 C6 . . 119.6(2)
C2 C1 C10 . . 119.6(2)
C6 C1 C10 . . 120.8(2)
C1 C2 C3 . . 120.0(3)
C4 C3 C2 . . 120.3(2)
C5 C4 C3 . . 120.1(2)
C4 C5 C6 . . 120.1(3)
C1 C6 C5 . . 119.9(2)
C1 C6 C7 . . 119.4(2)
C5 C6 C7 . . 120.8(2)
O1 C7 C6 . . 121.8(2)
O1 C7 C8 . . 119.1(2)
C6 C7 C8 . . 119.1(2)
O2 C8 C9 . . 124.40(19)
O2 C8 C7 . . 116.1(2)
C9 C8 C7 . . 119.5(2)
C8 C9 C10 . . 121.60(19)
C8 C9 C11 . . 119.6(2)
C10 C9 C11 . . 118.8(2)
O3 C10 C9 . . 122.5(2)
O3 C10 C1 . . 118.0(2)
C9 C10 C1 . . 119.5(2)
N1 C11 C9 . . 111.38(17)
N1 C11 C17 . . 109.74(18)
C9 C11 C17 . . 113.03(19)
N1 C12 N2 . . 117.7(2)
N1 C12 C16 . . 125.0(2)
N2 C12 C16 . . 117.3(2)
N2 C13 C14 . . 121.6(2)
C13 C14 C15 . . 116.4(2)
C13 C14 C24 . . 120.9(3)
C15 C14 C24 . . 122.7(3)
C16 C15 C14 . . 122.4(3)
C15 C16 C12 . . 119.1(2)
C18 C17 C11 . . 113.58(19)
C19 C18 C17 . . 114.0(2)
C18 C19 C20 . . 114.7(2)
C21 C20 C19 . . 114.5(3)
C20 C21 C22 . . 121.4(4)
C20 C21 C22A . . 103.5(5)
N4 C25 N3 . . 117.0(2)
N4 C25 C29 . . 125.1(2)
N3 C25 C29 . . 117.9(2)
N3 C26 C27 . . 121.6(2)
C26 C27 C28 . . 116.1(2)
C26 C27 C37 . . 121.2(2)
C28 C27 C37 . . 122.6(2)
C29 C28 C27 . . 122.6(2)
C28 C29 C25 . . 119.0(2)
N4 C30 C31 . . 110.28(18)
N4 C30 C38 . . 108.05(19)
C31 C30 C38 . . 113.75(19)
C36 C31 C32 . . 121.6(2)
C36 C31 C30 . . 120.2(2)
C32 C31 C30 . . 118.2(2)
O4 C32 C31 . . 122.2(2)
O4 C32 C33 . . 118.7(2)
C31 C32 C33 . . 119.0(2)
C45 C33 C34 . . 119.5(3)
C45 C33 C32 . . 119.5(3)
C34 C33 C32 . . 121.0(2)
C48 C34 C33 . . 120.2(2)
C48 C34 C35 . . 120.5(3)
C33 C34 C35 . . 119.3(2)
O5 C35 C34 . . 121.5(2)
O5 C35 C36 . . 119.2(2)
C34 C35 C36 . . 119.3(2)
O6 C36 C31 . . 124.3(2)
O6 C36 C35 . . 116.0(2)
C31 C36 C35 . . 119.6(2)
C39 C38 C30 . . 112.8(2)
C38 C39 C40 . . 113.6(3)
C39 C40 C41 . . 114.1(3)
C40 C41 C42 . . 114.6(3)
C43 C42 C41 . . 113.4(3)
C42 C43 C44 . . 113.1(3)
C46 C45 C33 . . 120.1(3)
C47 C46 C45 . . 120.2(3)
C46 C47 C48 . . 120.8(3)
C47 C48 C34 . . 119.0(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
C22 C23 . 1.484(8)
C22 C21 . 1.513(7)
C22A C23A . 1.493(13)
C22A C21 . 1.566(12)
O1 C7 . 1.222(3)
O2 C8 . 1.274(3)
O3 C10 . 1.248(3)
O4 C32 . 1.240(3)
O5 C35 . 1.228(3)
O6 C36 . 1.276(3)
N1 C12 . 1.338(3)
N1 C11 . 1.472(3)
N2 C12 . 1.348(3)
N2 C13 . 1.353(3)
N3 C25 . 1.354(3)
N3 C26 . 1.359(3)
N4 C25 . 1.344(3)
N4 C30 . 1.478(3)
C1 C2 . 1.387(3)
C1 C6 . 1.391(3)
C1 C10 . 1.499(3)
C2 C3 . 1.388(3)
C3 C4 . 1.381(4)
C4 C5 . 1.376(4)
C5 C6 . 1.394(3)
C6 C7 . 1.476(3)
C7 C8 . 1.516(3)
C8 C9 . 1.386(3)
C9 C10 . 1.429(3)
C9 C11 . 1.516(3)
C11 C17 . 1.528(3)
C12 C16 . 1.406(3)
C13 C14 . 1.355(4)
C14 C15 . 1.402(4)
C14 C24 . 1.504(4)
C15 C16 . 1.368(4)
C17 C18 . 1.522(3)
C18 C19 . 1.504(4)
C19 C20 . 1.513(3)
C20 C21 . 1.503(4)
C25 C29 . 1.401(3)
C26 C27 . 1.361(3)
C27 C28 . 1.409(3)
C27 C37 . 1.512(3)
C28 C29 . 1.364(3)
C30 C31 . 1.509(3)
C30 C38 . 1.530(3)
C31 C36 . 1.385(3)
C31 C32 . 1.443(3)
C32 C33 . 1.493(4)
C33 C45 . 1.388(4)
C33 C34 . 1.399(4)
C34 C48 . 1.396(4)
C34 C35 . 1.471(4)
C35 C36 . 1.508(3)
C38 C39 . 1.518(3)
C39 C40 . 1.521(4)
C40 C41 . 1.525(4)
C41 C42 . 1.530(5)
C42 C43 . 1.504(4)
C43 C44 . 1.510(5)
C45 C46 . 1.382(4)
C46 C47 . 1.378(5)
C47 C48 . 1.387(4)
