#------------------------------------------------------------------------------
#$Date: 2025-08-21 12:25:49 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301846 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/70/7007082.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_7007082
loop_
_publ_author_name
'Demeshko, Serhiy'
'Leibeling, Guido'
'Dechert, Sebastian'
'Meyer, Franc'
_publ_section_title
;
 Targeted construction of azido-bridged Ni4 complexes with decisive
 effect of mu-1,3-azide torsion on the spin ground state.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3458
_journal_page_last               3465
_journal_paper_doi               10.1039/b517254c
_journal_year                    2006
_chemical_formula_moiety         'C17 H35 N11 Ni2 O6, C4 H10 O'
_chemical_formula_sum            'C21 H45 N11 Ni2 O7'
_chemical_formula_weight         681.10
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.861(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.1582(4)
_cell_length_b                   16.9656(11)
_cell_length_c                   22.3370(12)
_cell_measurement_reflns_used    20094
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      24.74
_cell_measurement_theta_min      1.84
_cell_volume                     3062.6(3)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2002)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_sigmaI/netI    0.0286
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            20094
_diffrn_reflns_theta_full        24.74
_diffrn_reflns_theta_max         24.74
_diffrn_reflns_theta_min         1.84
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.287
_exptl_absorpt_correction_T_max  0.7540
_exptl_absorpt_correction_T_min  0.6608
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-RED (Stoe & Cie, 2002)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.667
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         5203
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0317
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0476P)²+1.0866P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0778
_refine_ls_wR_factor_ref         0.0813
_reflns_number_gt                4306
_reflns_number_total             5203
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b517254c.txt
_cod_data_source_block           3
_cod_database_code               7007082
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.72153(4) 0.235280(19) 0.270660(14) 0.02327(10) Uani 1 1 d . . .
Ni2 Ni 0.80425(4) 0.343309(18) 0.413293(14) 0.02173(10) Uani 1 1 d . . .
O1 O 0.7584(2) 0.27421(11) 0.18510(8) 0.0322(4) Uani 1 1 d . . .
O2 O 0.9795(2) 0.26148(13) 0.24856(9) 0.0388(5) Uani 1 1 d . . .
O3 O 0.9950(3) 0.30800(15) 0.15861(9) 0.0496(6) Uani 1 1 d . . .
O4 O 0.5394(2) 0.38844(11) 0.40893(9) 0.0331(4) Uani 1 1 d . . .
O5 O 0.7575(2) 0.46050(10) 0.42963(8) 0.0277(4) Uani 1 1 d . . .
O6 O 0.5140(3) 0.51352(12) 0.42882(9) 0.0378(5) Uani 1 1 d . . .
N1 N 0.7502(3) 0.19026(13) 0.35097(9) 0.0269(5) Uani 1 1 d . . .
N2 N 0.7836(3) 0.23008(12) 0.40364(9) 0.0255(5) Uani 1 1 d . . .
N3 N 0.7318(3) 0.10623(13) 0.25316(10) 0.0320(5) Uani 1 1 d . . .
N4 N 0.4659(3) 0.24311(14) 0.24961(10) 0.0310(5) Uani 1 1 d . . .
N5 N 0.8123(3) 0.30029(13) 0.50849(9) 0.0294(5) Uani 1 1 d . . .
N6 N 1.0596(3) 0.36045(13) 0.42081(10) 0.0269(5) Uani 1 1 d . . .
N7 N 0.7554(3) 0.34705(13) 0.31596(9) 0.0273(5) Uani 1 1 d . . .
N8 N 0.7612(3) 0.40520(13) 0.28553(10) 0.0301(5) Uani 1 1 d . . .
N9 N 0.7682(4) 0.45977(15) 0.25498(12) 0.0464(7) Uani 1 1 d . . .
N10 N 0.9131(3) 0.28231(14) 0.19619(10) 0.0329(5) Uani 1 1 d . . .
N11 N 0.5993(3) 0.45576(13) 0.42253(9) 0.0264(5) Uani 1 1 d . . .
C1 C 0.7760(4) 0.10229(17) 0.42586(12) 0.0356(7) Uani 1 1 d . . .
H1 H 0.7791 0.0550 0.4471 0.080 Uiso 1 1 calc R . .
C2 C 0.7459(4) 0.11359(16) 0.36334(12) 0.0306(6) Uani 1 1 d . . .
C3 C 0.8003(3) 0.17832(16) 0.44895(11) 0.0280(6) Uani 1 1 d . . .
C4 C 0.6985(4) 0.06224(16) 0.30843(12) 0.0383(7) Uani 1 1 d . . .
H4A H 0.7625 0.0139 0.3124 0.080 Uiso 1 1 calc R . .
H4B H 0.5822 0.0486 0.3050 0.080 Uiso 1 1 calc R . .
C5 C 0.9026(4) 0.08715(18) 0.24271(14) 0.0423(8) Uani 1 1 d . . .
H5A H 0.9117 0.0315 0.2363 0.080 Uiso 1 1 calc R . .
H5B H 0.9788 0.1026 0.2773 0.080 Uiso 1 1 calc R . .
H5C H 0.9280 0.1150 0.2077 0.080 Uiso 1 1 calc R . .
C6 C 0.6159(4) 0.08136(18) 0.19906(13) 0.0389(7) Uani 1 1 d . . .
H6A H 0.6174 0.0243 0.1965 0.080 Uiso 1 1 calc R . .
H6B H 0.6559 0.1019 0.1632 0.080 Uiso 1 1 calc R . .
C7 C 0.4378(4) 0.10828(18) 0.19889(14) 0.0415(7) Uani 1 1 d . . .
H7A H 0.3701 0.0828 0.1653 0.080 Uiso 1 1 calc R . .
H7B H 0.4003 0.0894 0.2357 0.080 Uiso 1 1 calc R . .
C8 C 0.4056(4) 0.19642(18) 0.19426(13) 0.0369(7) Uani 1 1 d . . .
H8A H 0.4576 0.2169 0.1610 0.080 Uiso 1 1 calc R . .
H8B H 0.2873 0.2047 0.1844 0.080 Uiso 1 1 calc R . .
C9 C 0.4190(4) 0.32647(18) 0.23608(15) 0.0433(8) Uani 1 1 d . . .
H9A H 0.4809 0.3464 0.2058 0.080 Uiso 1 1 calc R . .
H9B H 0.4428 0.3574 0.2722 0.080 Uiso 1 1 calc R . .
H9C H 0.3028 0.3294 0.2215 0.080 Uiso 1 1 calc R . .
C10 C 0.3832(4) 0.2172(2) 0.30126(14) 0.0441(8) Uani 1 1 d . . .
H10A H 0.2655 0.2220 0.2908 0.080 Uiso 1 1 calc R . .
H10B H 0.4193 0.2497 0.3358 0.080 Uiso 1 1 calc R . .
H10C H 0.4111 0.1633 0.3107 0.080 Uiso 1 1 calc R . .
C11 C 0.8524(4) 0.21364(16) 0.51035(12) 0.0334(7) Uani 1 1 d . . .
H11A H 0.9704 0.2062 0.5220 0.080 Uiso 1 1 calc R . .
H11B H 0.7948 0.1876 0.5400 0.080 Uiso 1 1 calc R . .
C12 C 0.6459(4) 0.31013(19) 0.52631(13) 0.0391(7) Uani 1 1 d . . .
H12A H 0.6457 0.2906 0.5666 0.080 Uiso 1 1 calc R . .
H12B H 0.5669 0.2812 0.4990 0.080 Uiso 1 1 calc R . .
H12C H 0.6168 0.3650 0.5249 0.080 Uiso 1 1 calc R . .
C13 C 0.9324(4) 0.34500(17) 0.55206(12) 0.0366(7) Uani 1 1 d . . .
H13A H 0.9369 0.3206 0.5915 0.080 Uiso 1 1 calc R . .
H13B H 0.8908 0.3982 0.5552 0.080 Uiso 1 1 calc R . .
C14 C 1.1063(4) 0.34973(17) 0.53613(13) 0.0378(7) Uani 1 1 d . . .
H14A H 1.1452 0.2965 0.5310 0.080 Uiso 1 1 calc R . .
H14B H 1.1768 0.3727 0.5702 0.080 Uiso 1 1 calc R . .
C15 C 1.1287(3) 0.39662(16) 0.47999(12) 0.0319(6) Uani 1 1 d . . .
H15A H 1.0776 0.4478 0.4829 0.080 Uiso 1 1 calc R . .
H15B H 1.2462 0.4053 0.4799 0.080 Uiso 1 1 calc R . .
C16 C 1.0951(4) 0.41674(18) 0.37326(13) 0.0358(7) Uani 1 1 d . . .
H16A H 1.2102 0.4306 0.3797 0.080 Uiso 1 1 calc R . .
H16B H 1.0292 0.4633 0.3751 0.080 Uiso 1 1 calc R . .
H16C H 1.0687 0.3926 0.3343 0.080 Uiso 1 1 calc R . .
C17 C 1.1473(4) 0.28597(18) 0.41158(14) 0.0369(7) Uani 1 1 d . . .
H17A H 1.2638 0.2961 0.4140 0.080 Uiso 1 1 calc R . .
H17B H 1.1067 0.2648 0.3725 0.080 Uiso 1 1 calc R . .
H17C H 1.1283 0.2488 0.4423 0.080 Uiso 1 1 calc R . .
O7A O 0.7293(6) 0.5565(3) 0.01649(19) 0.0528(18) Uiso 0.563(11) 1 d PD A 1
C18A C 0.8448(10) 0.4855(4) 0.1010(4) 0.0483(19) Uiso 0.563(11) 1 d PD A 1
H18A H 0.8543 0.4792 0.1440 0.080 Uiso 0.563(11) 1 calc PR A 1
H18B H 0.9525 0.4941 0.0895 0.080 Uiso 0.563(11) 1 calc PR A 1
H18C H 0.7972 0.4388 0.0815 0.080 Uiso 0.563(11) 1 calc PR A 1
C19A C 0.7413(14) 0.5514(7) 0.0830(4) 0.080(3) Uiso 0.563(11) 1 d PD A 1
H19A H 0.7890 0.5993 0.1016 0.080 Uiso 0.563(11) 1 calc PR A 1
H19B H 0.6325 0.5440 0.0950 0.080 Uiso 0.563(11) 1 calc PR A 1
C20A C 0.611(2) 0.6102(13) -0.0088(7) 0.156(9) Uiso 0.563(11) 1 d PD A 1
H20A H 0.6338 0.6611 0.0104 0.080 Uiso 0.563(11) 1 calc PR A 1
H20B H 0.5031 0.5931 -0.0004 0.080 Uiso 0.563(11) 1 calc PR A 1
C21A C 0.6066(11) 0.6191(5) -0.0737(3) 0.0430(19) Uiso 0.563(11) 1 d PD A 1
H21A H 0.5122 0.6502 -0.0895 0.080 Uiso 0.563(11) 1 calc PR A 1
H21B H 0.5990 0.5681 -0.0925 0.080 Uiso 0.563(11) 1 calc PR A 1
H21C H 0.7058 0.6450 -0.0820 0.080 Uiso 0.563(11) 1 calc PR A 1
O7B O 0.7804(11) 0.6003(7) 0.0186(4) 0.092(3) Uiso 0.437(11) 1 d PD A 2
C18B C 0.822(4) 0.4899(11) 0.0842(12) 0.197(13) Uiso 0.437(11) 1 d PD A 2
H18D H 0.8257 0.4710 0.1249 0.080 Uiso 0.437(11) 1 calc PR A 2
H18E H 0.9264 0.4809 0.0704 0.080 Uiso 0.437(11) 1 calc PR A 2
H18F H 0.7364 0.4625 0.0584 0.080 Uiso 0.437(11) 1 calc PR A 2
C19B C 0.7871(19) 0.5710(8) 0.0825(5) 0.076(4) Uiso 0.437(11) 1 d PD A 2
H19C H 0.8725 0.5990 0.1087 0.080 Uiso 0.437(11) 1 calc PR A 2
H19D H 0.6819 0.5806 0.0969 0.080 Uiso 0.437(11) 1 calc PR A 2
C20B C 0.6184(10) 0.6092(5) -0.0092(3) 0.032(2) Uiso 0.437(11) 1 d PD A 2
H20C H 0.5652 0.6544 0.0064 0.080 Uiso 0.437(11) 1 calc PR A 2
H20D H 0.5529 0.5623 -0.0048 0.080 Uiso 0.437(11) 1 calc PR A 2
C21B C 0.646(3) 0.6214(16) -0.0729(7) 0.146(10) Uiso 0.437(11) 1 d PD A 2
H21D H 0.5425 0.6319 -0.0974 0.080 Uiso 0.437(11) 1 calc PR A 2
H21E H 0.6949 0.5748 -0.0875 0.080 Uiso 0.437(11) 1 calc PR A 2
H21F H 0.7194 0.6653 -0.0751 0.080 Uiso 0.437(11) 1 calc PR 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'
Ni Ni 0.3393 1.1124 '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
N1 Ni1 N4 103.03(10) . . ?
N1 Ni1 O1 164.16(9) . . ?
N4 Ni1 O1 92.22(8) . . ?
N1 Ni1 N7 85.43(9) . . ?
N4 Ni1 N7 96.34(9) . . ?
O1 Ni1 N7 97.29(8) . . ?
N1 Ni1 N3 76.82(8) . . ?
N4 Ni1 N3 94.81(9) . . ?
O1 Ni1 N3 97.88(8) . . ?
N7 Ni1 N3 160.77(8) . . ?
N1 Ni1 O2 106.31(8) . . ?
N4 Ni1 O2 150.41(9) . . ?
O1 Ni1 O2 58.91(7) . . ?
N7 Ni1 O2 82.32(8) . . ?
N3 Ni1 O2 95.51(9) . . ?
N2 Ni2 O5 163.35(9) . . ?
N2 Ni2 N6 102.58(9) . . ?
O5 Ni2 N6 93.34(8) . . ?
N2 Ni2 N7 85.16(9) . . ?
O5 Ni2 N7 97.85(8) . . ?
N6 Ni2 N7 97.00(9) . . ?
N2 Ni2 N5 76.91(8) . . ?
O5 Ni2 N5 97.35(8) . . ?
N6 Ni2 N5 93.99(9) . . ?
N7 Ni2 N5 160.65(8) . . ?
N2 Ni2 O4 105.08(8) . . ?
O5 Ni2 O4 59.20(7) . . ?
N6 Ni2 O4 152.32(8) . . ?
N7 Ni2 O4 84.47(8) . . ?
N5 Ni2 O4 93.13(8) . . ?
N10 O1 Ni1 96.94(14) . . ?
N10 O2 Ni1 87.89(15) . . ?
N11 O4 Ni2 87.71(14) . . ?
N11 O5 Ni2 97.19(14) . . ?
C2 N1 N2 108.4(2) . . ?
C2 N1 Ni1 125.11(17) . . ?
N2 N1 Ni1 126.47(17) . . ?
C3 N2 N1 108.6(2) . . ?
C3 N2 Ni2 124.77(17) . . ?
N1 N2 Ni2 126.61(17) . . ?
C5 N3 C6 108.5(2) . . ?
C5 N3 C4 107.5(2) . . ?
C6 N3 C4 111.1(2) . . ?
C5 N3 Ni1 107.55(18) . . ?
C6 N3 Ni1 112.69(17) . . ?
C4 N3 Ni1 109.24(16) . . ?
C10 N4 C9 108.0(2) . . ?
C10 N4 C8 110.7(2) . . ?
C9 N4 C8 106.9(2) . . ?
C10 N4 Ni1 110.79(18) . . ?
C9 N4 Ni1 109.24(18) . . ?
C8 N4 Ni1 111.09(17) . . ?
C12 N5 C13 108.2(2) . . ?
C12 N5 C11 107.9(2) . . ?
C13 N5 C11 111.0(2) . . ?
C12 N5 Ni2 108.09(17) . . ?
C13 N5 Ni2 112.67(17) . . ?
C11 N5 Ni2 108.80(15) . . ?
C17 N6 C16 107.7(2) . . ?
C17 N6 C15 110.0(2) . . ?
C16 N6 C15 106.3(2) . . ?
C17 N6 Ni2 111.46(17) . . ?
C16 N6 Ni2 108.78(16) . . ?
C15 N6 Ni2 112.32(17) . . ?
N8 N7 Ni1 118.04(17) . . ?
N8 N7 Ni2 125.28(17) . . ?
Ni1 N7 Ni2 116.28(10) . . ?
N9 N8 N7 178.0(3) . . ?
O3 N10 O1 122.0(2) . . ?
O3 N10 O2 121.8(2) . . ?
O1 N10 O2 116.1(2) . . ?
O6 N11 O4 123.1(2) . . ?
O6 N11 O5 121.0(2) . . ?
O4 N11 O5 115.9(2) . . ?
C3 C1 C2 103.9(2) . . ?
N1 C2 C1 109.6(2) . . ?
N1 C2 C4 113.9(2) . . ?
C1 C2 C4 136.3(3) . . ?
N2 C3 C1 109.5(2) . . ?
N2 C3 C11 114.6(2) . . ?
C1 C3 C11 135.6(2) . . ?
N3 C4 C2 109.1(2) . . ?
N3 C6 C7 114.6(2) . . ?
C8 C7 C6 116.8(3) . . ?
N4 C8 C7 115.6(2) . . ?
C3 C11 N5 109.3(2) . . ?
N5 C13 C14 115.3(2) . . ?
C13 C14 C15 116.5(2) . . ?
N6 C15 C14 116.2(2) . . ?
C20A O7A C19A 113.2(8) . . ?
C18A C19A O7A 106.5(7) . . ?
O7A C20A C21A 113.2(12) . . ?
C20B O7B C19B 111.7(8) . . ?
C18B C19B O7B 109.2(12) . . ?
O7B C20B C21B 100.5(10) . . ?
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
Ni1 N1 1.934(2) . ?
Ni1 N4 2.079(2) . ?
Ni1 O1 2.0824(19) . ?
Ni1 N7 2.149(2) . ?
Ni1 N3 2.228(2) . ?
Ni1 O2 2.270(2) . ?
Ni2 N2 1.938(2) . ?
Ni2 O5 2.0664(18) . ?
Ni2 N6 2.087(2) . ?
Ni2 N7 2.157(2) . ?
Ni2 N5 2.241(2) . ?
Ni2 O4 2.2821(19) . ?
Ni1 Ni2 3.6575(5) . ?
O1 N10 1.259(3) . ?
O2 N10 1.270(3) . ?
O3 N10 1.223(3) . ?
O4 N11 1.263(3) . ?
O5 N11 1.281(3) . ?
O6 N11 1.221(3) . ?
N1 C2 1.331(3) . ?
N1 N2 1.352(3) . ?
N2 C3 1.333(3) . ?
N3 C5 1.480(4) . ?
N3 C6 1.490(3) . ?
N3 C4 1.499(4) . ?
N4 C10 1.480(4) . ?
N4 C9 1.485(4) . ?
N4 C8 1.494(3) . ?
N5 C12 1.475(4) . ?
N5 C13 1.490(3) . ?
N5 C11 1.505(3) . ?
N6 C17 1.480(4) . ?
N6 C16 1.486(4) . ?
N6 C15 1.496(3) . ?
N7 N8 1.203(3) . ?
N8 N9 1.156(3) . ?
C1 C3 1.393(4) . ?
C1 C2 1.398(4) . ?
C2 C4 1.511(4) . ?
C3 C11 1.504(4) . ?
C6 C7 1.522(4) . ?
C7 C8 1.519(4) . ?
C13 C14 1.511(5) . ?
C14 C15 1.517(4) . ?
O7A C20A 1.390(13) . ?
O7A C19A 1.478(9) . ?
C18A C19A 1.425(10) . ?
C20A C21A 1.454(13) . ?
O7B C20B 1.390(10) . ?
O7B C19B 1.505(11) . ?
C18B C19B 1.403(15) . ?
C20B C21B 1.486(14) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168347341
