#------------------------------------------------------------------------------
#$Date: 2025-08-21 00:01:10 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301838 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/08/4320836.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_4320836
loop_
_publ_author_name
'Yizhen Sun'
'Arthur E. Martell'
'Joseph H. Reibenspies'
'David E. Reichert'
'Michael J. Welch'
_publ_section_title
;
 Synthesis and Characterization of Racemic Mixture and Meso Isomers of
 Bis(trans-2-aminocyclohexyl)aminepentaacetic Acid and the Stabilities of
 Their Gd(III) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1480
_journal_page_last               1486
_journal_paper_doi               10.1021/ic991189m
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C42 H75 N3 O10'
_chemical_formula_weight         782.05
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.41(3)
_cell_angle_beta                 98.23(3)
_cell_angle_gamma                113.88(3)
_cell_formula_units_Z            2
_cell_length_a                   10.805(2)
_cell_length_b                   11.384(2)
_cell_length_c                   20.999(4)
_cell_measurement_temperature    296(2)
_cell_volume                     2327.8(10)
_computing_cell_refinement       'P3VAX (SIEMENS, 1990)'
_computing_data_collection       'P3VAX (SIEMENS, 1990)'
_computing_data_reduction        'XDISK (SIEMENS, 1990)'
_computing_molecular_graphics    'XP (SIEMENS, 1990)'
_computing_publication_material  'CIFTAB (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device       'Siemens R3M'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0620
_diffrn_reflns_av_sigmaI/netI    0.0319
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            8214
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.09
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.970
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.116
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.192
_refine_diff_density_min         -0.239
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       0.0008(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         7968
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1377
_refine_ls_R_factor_gt           0.0832
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1386P)²+1.5009P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2336
_refine_ls_wR_factor_ref         0.2800
_reflns_number_gt                4540
_reflns_number_total             7968
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic991189m.cif
_cod_data_source_block           am99
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        2327.8(8)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4320836
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.0327(4) 0.2034(3) 0.1001(2) 0.1070(11) Uani 1 1 d . . .
O2 O 0.2190(3) 0.1698(3) 0.08641(13) 0.0770(8) Uani 1 1 d . . .
O3 O -0.3783(3) -0.2449(3) 0.12464(18) 0.0990(10) Uani 1 1 d . . .
O4 O -0.4492(3) -0.0984(3) 0.08362(15) 0.0844(8) Uani 1 1 d . . .
O5 O -0.3246(3) -0.2998(3) 0.36551(17) 0.0964(10) Uani 1 1 d . . .
O6 O -0.5316(3) -0.4375(3) 0.31141(15) 0.0871(8) Uani 1 1 d . . .
O7 O -0.2354(4) -0.4844(3) 0.45202(16) 0.1008(10) Uani 1 1 d . . .
O8 O -0.0473(3) -0.3258(3) 0.42578(13) 0.0790(8) Uani 1 1 d . . .
O9 O 0.2466(3) 0.0256(3) 0.23763(16) 0.0963(10) Uani 1 1 d . . .
O10 O 0.2972(3) -0.0140(3) 0.34039(14) 0.0821(8) Uani 1 1 d . . .
N1 N -0.1020(3) -0.0569(3) 0.13012(14) 0.0628(8) Uani 1 1 d . . .
N2 N -0.0152(3) -0.1905(3) 0.22866(14) 0.0609(7) Uani 1 1 d . . .
N3 N -0.1944(3) -0.4150(3) 0.29415(14) 0.0626(8) Uani 1 1 d . . .
C1 C -0.0966(4) -0.1180(3) 0.24333(17) 0.0606(9) Uani 1 1 d . . .
H1A H -0.1936 -0.1781 0.2330 0.073 Uiso 1 1 calc R . .
C2 C -0.0695(4) -0.0679(4) 0.31462(17) 0.0687(10) Uani 1 1 d . . .
H2A H -0.0902 -0.1399 0.3411 0.082 Uiso 1 1 calc R . .
H2B H 0.0268 -0.0108 0.3273 0.082 Uiso 1 1 calc R . .
C3 C -0.1575(5) 0.0049(4) 0.3263(2) 0.0812(11) Uani 1 1 d . . .
H3A H -0.2539 -0.0531 0.3155 0.097 Uiso 1 1 calc R . .
H3B H -0.1384 0.0361 0.3716 0.097 Uiso 1 1 calc R . .
C4 C -0.1268(5) 0.1179(4) 0.2851(2) 0.0791(11) Uani 1 1 d . . .
H4A H -0.1821 0.1640 0.2932 0.095 Uiso 1 1 calc R . .
H4B H -0.0309 0.1770 0.2966 0.095 Uiso 1 1 calc R . .
C5 C -0.1583(5) 0.0700(4) 0.2141(2) 0.0760(11) Uani 1 1 d . . .
H5A H -0.1363 0.1431 0.1884 0.091 Uiso 1 1 calc R . .
H5B H -0.2556 0.0157 0.2023 0.091 Uiso 1 1 calc R . .
C6 C -0.0758(4) -0.0071(3) 0.19937(17) 0.0618(9) Uani 1 1 d . . .
H6A H 0.0214 0.0524 0.2096 0.074 Uiso 1 1 calc R . .
C7 C 0.0248(4) -0.0111(4) 0.1028(2) 0.0717(10) Uani 1 1 d . . .
H7A H 0.0054 -0.0559 0.0602 0.086 Uiso 1 1 calc R . .
H7B H 0.0909 -0.0343 0.1296 0.086 Uiso 1 1 calc R . .
C8 C 0.0900(4) 0.1333(4) 0.0968(2) 0.0745(11) Uani 1 1 d . . .
C9 C 0.3087(5) 0.3079(4) 0.0843(2) 0.0857(13) Uani 1 1 d . . .
C10 C 0.4457(5) 0.3023(6) 0.0768(3) 0.131(2) Uani 1 1 d . . .
H10A H 0.4786 0.2705 0.1145 0.197 Uiso 1 1 calc R . .
H10B H 0.5118 0.3872 0.0720 0.197 Uiso 1 1 calc R . .
H10C H 0.4324 0.2458 0.0393 0.197 Uiso 1 1 calc R . .
C11 C 0.2544(6) 0.3573(5) 0.0249(2) 0.1072(17) Uani 1 1 d . . .
H11A H 0.1681 0.3589 0.0298 0.161 Uiso 1 1 calc R . .
H11B H 0.2419 0.3013 -0.0127 0.161 Uiso 1 1 calc R . .
H11C H 0.3190 0.4429 0.0200 0.161 Uiso 1 1 calc R . .
C12 C 0.3224(7) 0.3819(6) 0.1465(3) 0.128(2) Uani 1 1 d . . .
H12A H 0.2350 0.3811 0.1512 0.193 Uiso 1 1 calc R . .
H12B H 0.3880 0.4693 0.1466 0.193 Uiso 1 1 calc R . .
H12C H 0.3529 0.3427 0.1818 0.193 Uiso 1 1 calc R . .
C13 C -0.2184(4) -0.0513(4) 0.08770(19) 0.0720(10) Uani 1 1 d . . .
H13A H -0.2122 -0.0703 0.0433 0.086 Uiso 1 1 calc R . .
H13B H -0.2132 0.0357 0.0920 0.086 Uiso 1 1 calc R . .
C14 C -0.3563(4) -0.1447(4) 0.1020(2) 0.0714(10) Uani 1 1 d . . .
C15 C -0.5943(4) -0.1629(5) 0.0933(2) 0.0888(13) Uani 1 1 d . . .
C16 C -0.6518(7) -0.0684(8) 0.0710(5) 0.192(4) Uani 1 1 d . . .
H16A H -0.7472 -0.1017 0.0749 0.287 Uiso 1 1 calc R . .
H16B H -0.6424 -0.0551 0.0267 0.287 Uiso 1 1 calc R . .
H16C H -0.6027 0.0121 0.0971 0.287 Uiso 1 1 calc R . .
C17 C -0.6642(6) -0.2906(7) 0.0539(4) 0.145(3) Uani 1 1 d . . .
H17A H -0.6240 -0.3476 0.0701 0.218 Uiso 1 1 calc R . .
H17B H -0.6534 -0.2789 0.0096 0.218 Uiso 1 1 calc R . .
H17C H -0.7602 -0.3272 0.0568 0.218 Uiso 1 1 calc R . .
C18 C -0.5963(7) -0.1770(9) 0.1648(3) 0.161(3) Uani 1 1 d . . .
H18A H -0.5558 -0.2352 0.1786 0.241 Uiso 1 1 calc R . .
H18B H -0.6895 -0.2105 0.1724 0.241 Uiso 1 1 calc R . .
H18C H -0.5450 -0.0942 0.1887 0.241 Uiso 1 1 calc R . .
C19 C -0.0925(4) -0.3205(3) 0.19587(18) 0.0622(9) Uani 1 1 d . . .
H19A H -0.1798 -0.3237 0.1732 0.075 Uiso 1 1 calc R . .
C20 C 0.1037(4) -0.1742(3) 0.2762(2) 0.0670(10) Uani 1 1 d . . .
H20A H 0.1357 -0.2393 0.2656 0.080 Uiso 1 1 calc R . .
H20B H 0.0758 -0.1886 0.3183 0.080 Uiso 1 1 calc R . .
C21 C -0.0159(5) -0.3448(4) 0.1443(2) 0.0777(11) Uani 1 1 d . . .
H21A H -0.0010 -0.2785 0.1145 0.093 Uiso 1 1 calc R . .
H21B H 0.0734 -0.3374 0.1652 0.093 Uiso 1 1 calc R . .
C22 C 0.2216(4) -0.0426(4) 0.2806(2) 0.0709(10) Uani 1 1 d . . .
C23 C -0.0926(5) -0.4771(4) 0.1061(2) 0.0849(12) Uani 1 1 d . . .
H23A H -0.1784 -0.4824 0.0819 0.102 Uiso 1 1 calc R . .
H23B H -0.0378 -0.4879 0.0755 0.102 Uiso 1 1 calc R . .
C24 C 0.4212(5) 0.1096(4) 0.3574(3) 0.0938(14) Uani 1 1 d . . .
C25 C -0.1216(5) -0.5839(4) 0.1512(2) 0.0812(12) Uani 1 1 d . . .
H25A H -0.0358 -0.5828 0.1732 0.097 Uiso 1 1 calc R . .
H25B H -0.1732 -0.6671 0.1265 0.097 Uiso 1 1 calc R . .
C26 C 0.4700(7) 0.0965(7) 0.4275(3) 0.156(3) Uani 1 1 d . . .
H26A H 0.4986 0.0268 0.4293 0.235 Uiso 1 1 calc R . .
H26B H 0.3964 0.0791 0.4516 0.235 Uiso 1 1 calc R . .
H26C H 0.5460 0.1753 0.4457 0.235 Uiso 1 1 calc R . .
C27 C -0.2035(4) -0.5643(4) 0.2003(2) 0.0759(11) Uani 1 1 d . . .
H27A H -0.2209 -0.6319 0.2294 0.091 Uiso 1 1 calc R . .
H27B H -0.2915 -0.5707 0.1780 0.091 Uiso 1 1 calc R . .
C28 C 0.3795(6) 0.2212(5) 0.3520(4) 0.132(2) Uani 1 1 d . . .
H28A H 0.3503 0.2277 0.3073 0.199 Uiso 1 1 calc R . .
H28B H 0.4564 0.2998 0.3697 0.199 Uiso 1 1 calc R . .
H28C H 0.3055 0.2071 0.3755 0.199 Uiso 1 1 calc R . .
C29 C -0.1272(4) -0.4324(3) 0.23959(17) 0.0598(8) Uani 1 1 d . . .
H29A H -0.0386 -0.4304 0.2597 0.072 Uiso 1 1 calc R . .
C30 C 0.5255(5) 0.1160(5) 0.3158(3) 0.119(2) Uani 1 1 d . . .
H30A H 0.5509 0.0451 0.3226 0.178 Uiso 1 1 calc R . .
H30B H 0.6053 0.1958 0.3271 0.178 Uiso 1 1 calc R . .
H30C H 0.4868 0.1112 0.2712 0.178 Uiso 1 1 calc R . .
C31 C -0.3381(4) -0.4384(4) 0.2736(2) 0.0748(11) Uani 1 1 d . . .
H31A H -0.3932 -0.5307 0.2662 0.090 Uiso 1 1 calc R . .
H31B H -0.3469 -0.4015 0.2329 0.090 Uiso 1 1 calc R . .
C32 C -0.3931(4) -0.3817(4) 0.3223(2) 0.0739(11) Uani 1 1 d . . .
C33 C -0.6135(5) -0.4021(5) 0.3525(2) 0.0891(13) Uani 1 1 d . . .
C34 C -0.5824(7) -0.2594(6) 0.3508(3) 0.128(2) Uani 1 1 d . . .
H34A H -0.4895 -0.2087 0.3713 0.192 Uiso 1 1 calc R . .
H34B H -0.6441 -0.2396 0.3732 0.192 Uiso 1 1 calc R . .
H34C H -0.5941 -0.2398 0.3067 0.192 Uiso 1 1 calc R . .
C35 C -0.7607(6) -0.4887(7) 0.3207(4) 0.151(3) Uani 1 1 d . . .
H35A H -0.7778 -0.4649 0.2779 0.226 Uiso 1 1 calc R . .
H35B H -0.8237 -0.4783 0.3458 0.226 Uiso 1 1 calc R . .
H35C H -0.7727 -0.5771 0.3185 0.226 Uiso 1 1 calc R . .
C36 C -0.5825(6) -0.4346(6) 0.4208(3) 0.1189(19) Uani 1 1 d . . .
H36A H -0.4893 -0.3797 0.4392 0.178 Uiso 1 1 calc R . .
H36B H -0.5951 -0.5231 0.4200 0.178 Uiso 1 1 calc R . .
H36C H -0.6435 -0.4215 0.4463 0.178 Uiso 1 1 calc R . .
C37 C -0.1824(5) -0.4956(4) 0.34660(19) 0.0744(11) Uani 1 1 d . . .
H37A H -0.1057 -0.5177 0.3431 0.089 Uiso 1 1 calc R . .
H37B H -0.2649 -0.5752 0.3404 0.089 Uiso 1 1 calc R . .
C38 C -0.1619(5) -0.4338(4) 0.4136(2) 0.0746(11) Uani 1 1 d . . .
C39 C -0.0004(5) -0.2492(4) 0.4899(2) 0.0798(11) Uani 1 1 d . . .
C40 C 0.1282(6) -0.1367(5) 0.4779(3) 0.1104(17) Uani 1 1 d . . .
H40A H 0.1041 -0.0904 0.4443 0.166 Uiso 1 1 calc R . .
H40B H 0.1914 -0.1687 0.4650 0.166 Uiso 1 1 calc R . .
H40C H 0.1704 -0.0800 0.5168 0.166 Uiso 1 1 calc R . .
C41 C 0.0325(7) -0.3277(5) 0.5417(2) 0.1135(18) Uani 1 1 d . . .
H41A H -0.0508 -0.3972 0.5484 0.170 Uiso 1 1 calc R . .
H41B H 0.0759 -0.2733 0.5813 0.170 Uiso 1 1 calc R . .
H41C H 0.0932 -0.3622 0.5282 0.170 Uiso 1 1 calc R . .
C42 C -0.1082(6) -0.2043(5) 0.5050(3) 0.1073(16) Uani 1 1 d . . .
H42A H -0.1220 -0.1507 0.4725 0.161 Uiso 1 1 calc R . .
H42B H -0.0780 -0.1558 0.5465 0.161 Uiso 1 1 calc R . .
H42C H -0.1930 -0.2778 0.5053 0.161 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 0.0033 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
C8 O2 C9 120.7(3) . . ?
C14 O4 C15 123.1(3) . . ?
C32 O6 C33 122.2(4) . . ?
C38 O8 C39 122.0(3) . . ?
C22 O10 C24 120.9(3) . . ?
C13 N1 C7 113.9(3) . . ?
C13 N1 C6 118.1(3) . . ?
C7 N1 C6 111.5(3) . . ?
C20 N2 C19 115.6(3) . . ?
C20 N2 C1 117.1(3) . . ?
C19 N2 C1 116.5(3) . . ?
C31 N3 C37 110.2(3) . . ?
C31 N3 C29 112.8(3) . . ?
C37 N3 C29 111.9(3) . . ?
N2 C1 C2 113.8(3) . . ?
N2 C1 C6 110.9(3) . . ?
C2 C1 C6 110.8(3) . . ?
C3 C2 C1 111.0(3) . . ?
C4 C3 C2 110.2(3) . . ?
C5 C4 C3 110.0(3) . . ?
C4 C5 C6 111.5(3) . . ?
N1 C6 C5 114.1(3) . . ?
N1 C6 C1 110.4(3) . . ?
C5 C6 C1 111.7(3) . . ?
N1 C7 C8 115.0(3) . . ?
O1 C8 O2 125.2(4) . . ?
O1 C8 C7 124.6(4) . . ?
O2 C8 C7 110.2(3) . . ?
O2 C9 C12 109.9(4) . . ?
O2 C9 C11 109.3(4) . . ?
C12 C9 C11 114.3(5) . . ?
O2 C9 C10 101.7(4) . . ?
C12 C9 C10 110.6(5) . . ?
C11 C9 C10 110.3(4) . . ?
N1 C13 C14 113.3(3) . . ?
O3 C14 O4 125.6(4) . . ?
O3 C14 C13 125.5(4) . . ?
O4 C14 C13 108.9(3) . . ?
O4 C15 C17 110.2(4) . . ?
O4 C15 C16 102.7(4) . . ?
C17 C15 C16 112.6(6) . . ?
O4 C15 C18 108.5(4) . . ?
C17 C15 C18 111.8(6) . . ?
C16 C15 C18 110.7(6) . . ?
N2 C19 C21 110.1(3) . . ?
N2 C19 C29 116.2(3) . . ?
C21 C19 C29 108.8(3) . . ?
N2 C20 C22 114.0(3) . . ?
C23 C21 C19 113.4(3) . . ?
O9 C22 O10 124.4(4) . . ?
O9 C22 C20 125.7(4) . . ?
O10 C22 C20 109.8(3) . . ?
C25 C23 C21 110.7(4) . . ?
O10 C24 C30 109.8(4) . . ?
O10 C24 C28 109.4(4) . . ?
C30 C24 C28 113.1(5) . . ?
O10 C24 C26 101.3(4) . . ?
C30 C24 C26 111.2(5) . . ?
C28 C24 C26 111.3(5) . . ?
C23 C25 C27 109.4(3) . . ?
C25 C27 C29 111.6(3) . . ?
N3 C29 C27 113.8(3) . . ?
N3 C29 C19 113.5(3) . . ?
C27 C29 C19 111.9(3) . . ?
N3 C31 C32 112.8(4) . . ?
O5 C32 O6 124.2(4) . . ?
O5 C32 C31 125.5(4) . . ?
O6 C32 C31 110.3(4) . . ?
O6 C33 C36 109.3(4) . . ?
O6 C33 C34 110.1(4) . . ?
C36 C33 C34 111.2(5) . . ?
O6 C33 C35 102.3(4) . . ?
C36 C33 C35 111.3(5) . . ?
C34 C33 C35 112.2(5) . . ?
N3 C37 C38 114.9(3) . . ?
O7 C38 O8 125.8(4) . . ?
O7 C38 C37 122.5(4) . . ?
O8 C38 C37 111.4(3) . . ?
O8 C39 C42 109.8(4) . . ?
O8 C39 C41 110.3(3) . . ?
C42 C39 C41 112.1(4) . . ?
O8 C39 C40 101.2(3) . . ?
C42 C39 C40 111.3(4) . . ?
C41 C39 C40 111.6(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
O1 C8 1.197(5) . ?
O2 C8 1.337(5) . ?
O2 C9 1.481(5) . ?
O3 C14 1.193(5) . ?
O4 C14 1.327(5) . ?
O4 C15 1.485(5) . ?
O5 C32 1.204(5) . ?
O6 C32 1.350(5) . ?
O6 C33 1.475(5) . ?
O7 C38 1.203(5) . ?
O8 C38 1.331(5) . ?
O8 C39 1.490(5) . ?
O9 C22 1.193(5) . ?
O10 C22 1.350(5) . ?
O10 C24 1.488(5) . ?
N1 C13 1.458(5) . ?
N1 C7 1.463(5) . ?
N1 C6 1.492(5) . ?
N2 C20 1.453(5) . ?
N2 C19 1.465(5) . ?
N2 C1 1.485(4) . ?
N3 C31 1.462(5) . ?
N3 C37 1.475(5) . ?
N3 C29 1.490(4) . ?
C1 C2 1.533(5) . ?
C1 C6 1.544(5) . ?
C2 C3 1.532(5) . ?
C3 C4 1.517(6) . ?
C4 C5 1.516(6) . ?
C5 C6 1.536(5) . ?
C7 C8 1.521(5) . ?
C9 C12 1.493(7) . ?
C9 C11 1.519(6) . ?
C9 C10 1.537(7) . ?
C13 C14 1.517(6) . ?
C15 C17 1.497(7) . ?
C15 C16 1.498(7) . ?
C15 C18 1.516(8) . ?
C19 C21 1.537(5) . ?
C19 C29 1.541(5) . ?
C20 C22 1.513(5) . ?
C21 C23 1.529(6) . ?
C23 C25 1.519(6) . ?
C24 C30 1.502(7) . ?
C24 C28 1.513(7) . ?
C24 C26 1.522(8) . ?
C25 C27 1.519(6) . ?
C27 C29 1.536(5) . ?
C31 C32 1.506(6) . ?
C33 C36 1.514(7) . ?
C33 C34 1.523(7) . ?
C33 C35 1.529(8) . ?
C37 C38 1.504(6) . ?
C39 C42 1.516(6) . ?
C39 C41 1.517(6) . ?
C39 C40 1.520(7) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 54539679
