#------------------------------------------------------------------------------
#$Date: 2025-08-21 12:25:49 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301846 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/66/7006697.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_7006697
loop_
_publ_author_name
'Hitchcock, Peter B.'
'Lappert, Michael F.'
'Wei, Xue-Hong'
_publ_section_title
;
 Synthesis and structures of some bimetallic (Li/Ca, Li/Zn, Li/Li)
 diamides derived from 1,2-bis(neopentylamino)benzene and of
 Li2[{N(SiMe2NPr(i)2)}2C6H4-1,2](thf)3.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1181
_journal_page_last               1187
_journal_paper_doi               10.1039/b513196k
_journal_year                    2006
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C32 H58 Ca1 I1 Li1 N2 O4'
_chemical_formula_sum            'C32 H58 Ca I Li N2 O4'
_chemical_formula_weight         708.72
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             2003-07-25T15:07:07-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90.538(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.5585(1)
_cell_length_b                   10.8561(1)
_cell_length_c                   28.5205(3)
_cell_measurement_reflns_used    55553
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.028
_cell_measurement_theta_min      3.705
_cell_measurement_wavelength     0.71073
_cell_volume                     3578.60(6)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.517448E-1
_diffrn_orient_matrix_UB_12      -0.25278E-1
_diffrn_orient_matrix_UB_13      0.26599E-1
_diffrn_orient_matrix_UB_21      -0.618012E-1
_diffrn_orient_matrix_UB_22      -0.560599E-1
_diffrn_orient_matrix_UB_23      0.118802E-1
_diffrn_orient_matrix_UB_31      0.314456E-1
_diffrn_orient_matrix_UB_32      -0.685807E-1
_diffrn_orient_matrix_UB_33      -0.195152E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            39655
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.75
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    1.073
_exptl_absorpt_correction_T_max  0.6848
_exptl_absorpt_correction_T_min  0.6018
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.897
_refine_diff_density_min         -1.112
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.219
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         6267
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.219
_refine_ls_R_factor_all          0.066
_refine_ls_R_factor_gt           0.0595
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+25.2462P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1378
_refine_ls_wR_factor_ref         0.1405
_reflns_number_gt                5636
_reflns_number_total             6267
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b513196k.txt
_cod_data_source_block           (1)-jul2603
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C32 H58 Ca1 I1 Li1 N2 O4'
_cod_database_code               7006697
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
Ca Ca 0.29765(9) 0.50906(10) 0.12455(4) 0.0259(3) Uani 1 1 d . . .
Li Li 0.1487(9) 0.7164(9) 0.1369(4) 0.034(2) Uani 1 1 d . . .
I I 0.02526(3) 0.48532(4) 0.130978(16) 0.03850(15) Uani 1 1 d . . .
O1 O 0.5031(3) 0.5102(4) 0.11900(15) 0.0359(10) Uani 1 1 d . . .
O2 O 0.3181(4) 0.3272(4) 0.07410(15) 0.0348(10) Uani 1 1 d . . .
O3 O 0.3151(4) 0.3472(4) 0.18316(17) 0.0453(12) Uani 1 1 d . . .
O4 O 0.0423(4) 0.8503(4) 0.13867(16) 0.0379(10) Uani 1 1 d . . .
N1 N 0.2790(4) 0.7116(4) 0.08685(16) 0.0256(10) Uani 1 1 d . . .
N2 N 0.2864(4) 0.6751(4) 0.17965(16) 0.0248(10) Uani 1 1 d . . .
C1 C 0.3586(5) 0.7824(5) 0.1122(2) 0.0254(12) Uani 1 1 d . . .
C2 C 0.3636(5) 0.7614(5) 0.1625(2) 0.0261(12) Uani 1 1 d . . .
C3 C 0.4465(5) 0.8283(6) 0.1888(2) 0.0341(14) Uani 1 1 d . . .
H3 H 0.4517 0.8152 0.2217 0.041 Uiso 1 1 calc R . .
C4 C 0.5216(5) 0.9138(6) 0.1678(2) 0.0381(15) Uani 1 1 d . . .
H4 H 0.5777 0.9557 0.1865 0.046 Uiso 1 1 calc R . .
C5 C 0.5141(5) 0.9365(6) 0.1213(2) 0.0388(15) Uani 1 1 d . . .
H5 H 0.5633 0.9959 0.1073 0.047 Uiso 1 1 calc R . .
C6 C 0.4331(5) 0.8715(5) 0.0937(2) 0.0328(13) Uani 1 1 d . . .
H6 H 0.4287 0.8887 0.061 0.039 Uiso 1 1 calc R . .
C7 C 0.2776(5) 0.7466(6) 0.0371(2) 0.0325(13) Uani 1 1 d . . .
H7A H 0.3549 0.7282 0.0242 0.039 Uiso 1 1 calc R . .
H7B H 0.2667 0.8369 0.0353 0.039 Uiso 1 1 calc R . .
C8 C 0.1869(5) 0.6863(6) 0.0053(2) 0.0331(14) Uani 1 1 d . . .
C9 C 0.0640(5) 0.7284(7) 0.0178(2) 0.0450(17) Uani 1 1 d . . .
H9A H 0.0079 0.688 -0.0031 0.068 Uiso 1 1 calc R . .
H9B H 0.0581 0.8179 0.0141 0.068 Uiso 1 1 calc R . .
H9C H 0.0478 0.7061 0.0504 0.068 Uiso 1 1 calc R . .
C10 C 0.1938(6) 0.5458(6) 0.0076(2) 0.0425(16) Uani 1 1 d . . .
H10A H 0.1348 0.51 -0.0132 0.064 Uiso 1 1 calc R . .
H10B H 0.1804 0.5185 0.0398 0.064 Uiso 1 1 calc R . .
H10C H 0.2706 0.5187 -0.0024 0.064 Uiso 1 1 calc R . .
C11 C 0.2136(6) 0.7277(7) -0.0450(2) 0.0438(16) Uani 1 1 d . . .
H11A H 0.1574 0.6906 -0.0668 0.066 Uiso 1 1 calc R . .
H11B H 0.2918 0.7013 -0.0534 0.066 Uiso 1 1 calc R . .
H11C H 0.2084 0.8177 -0.047 0.066 Uiso 1 1 calc R . .
C12 C 0.2902(5) 0.6507(6) 0.2299(2) 0.0311(13) Uani 1 1 d . . .
H12A H 0.3696 0.6683 0.2413 0.037 Uiso 1 1 calc R . .
H12B H 0.2764 0.5615 0.2346 0.037 Uiso 1 1 calc R . .
C13 C 0.2047(5) 0.7220(6) 0.2616(2) 0.0333(14) Uani 1 1 d . . .
C14 C 0.0810(6) 0.6792(7) 0.2528(3) 0.0488(18) Uani 1 1 d . . .
H14A H 0.0593 0.6959 0.2201 0.073 Uiso 1 1 calc R . .
H14B H 0.0287 0.7236 0.2736 0.073 Uiso 1 1 calc R . .
H14C H 0.0755 0.5906 0.2588 0.073 Uiso 1 1 calc R . .
C15 C 0.2084(6) 0.8610(6) 0.2532(2) 0.0410(15) Uani 1 1 d . . .
H15A H 0.2872 0.8913 0.2588 0.062 Uiso 1 1 calc R . .
H15B H 0.1551 0.9021 0.2747 0.062 Uiso 1 1 calc R . .
H15C H 0.1853 0.8786 0.2208 0.062 Uiso 1 1 calc R . .
C16 C 0.2380(6) 0.6949(7) 0.3128(2) 0.0470(17) Uani 1 1 d . . .
H16A H 0.3175 0.7225 0.3188 0.071 Uiso 1 1 calc R . .
H16B H 0.2324 0.6062 0.3186 0.071 Uiso 1 1 calc R . .
H16C H 0.1852 0.7389 0.3337 0.071 Uiso 1 1 calc R . .
C17 C 0.5745(6) 0.5198(8) 0.1608(3) 0.0520(19) Uani 1 1 d . . .
H17A H 0.591 0.437 0.1739 0.062 Uiso 1 1 calc R . .
H17B H 0.5351 0.5694 0.185 0.062 Uiso 1 1 calc R . .
C18 C 0.6813(7) 0.5796(13) 0.1465(4) 0.102(4) Uani 1 1 d . . .
H18A H 0.6994 0.6485 0.1681 0.122 Uiso 1 1 calc R . .
H18B H 0.746 0.5199 0.1481 0.122 Uiso 1 1 calc R . .
C19 C 0.6698(7) 0.6245(9) 0.1006(3) 0.064(2) Uani 1 1 d . . .
H19A H 0.738 0.6012 0.0818 0.077 Uiso 1 1 calc R . .
H19B H 0.6633 0.7155 0.1008 0.077 Uiso 1 1 calc R . .
C20 C 0.5619(6) 0.5678(6) 0.0803(2) 0.0403(15) Uani 1 1 d . . .
H20A H 0.5123 0.6317 0.0657 0.048 Uiso 1 1 calc R . .
H20B H 0.5816 0.5058 0.0562 0.048 Uiso 1 1 calc R . .
C21 C 0.4130(6) 0.2887(7) 0.0454(3) 0.0456(17) Uani 1 1 d . . .
H21A H 0.4822 0.2723 0.0651 0.055 Uiso 1 1 calc R . .
H21B H 0.4324 0.354 0.0225 0.055 Uiso 1 1 calc R . .
C22 C 0.3771(8) 0.1742(7) 0.0202(3) 0.061(2) Uani 1 1 d . . .
H22A H 0.4148 0.1009 0.0342 0.073 Uiso 1 1 calc R . .
H22B H 0.3974 0.1788 -0.0134 0.073 Uiso 1 1 calc R . .
C23 C 0.2487(8) 0.1691(9) 0.0262(3) 0.075(3) Uani 1 1 d . . .
H23A H 0.2084 0.2109 -0.0001 0.091 Uiso 1 1 calc R . .
H23B H 0.2215 0.0827 0.0279 0.091 Uiso 1 1 calc R . .
C24 C 0.2282(7) 0.2339(8) 0.0707(3) 0.060(2) Uani 1 1 d . . .
H24A H 0.1506 0.2725 0.0705 0.072 Uiso 1 1 calc R . .
H24B H 0.2335 0.176 0.0974 0.072 Uiso 1 1 calc R . .
C25 C 0.3990(6) 0.2501(7) 0.1834(3) 0.0465(17) Uani 1 1 d . . .
H25A H 0.4713 0.2775 0.1991 0.056 Uiso 1 1 calc R . .
H25B H 0.4172 0.2248 0.151 0.056 Uiso 1 1 calc R . .
C26 C 0.3455(7) 0.1446(8) 0.2099(4) 0.073(3) Uani 1 1 d . . .
H26A H 0.336 0.0715 0.1895 0.088 Uiso 1 1 calc R . .
H26B H 0.3936 0.1219 0.2375 0.088 Uiso 1 1 calc R . .
C27 C 0.2301(9) 0.1944(9) 0.2248(5) 0.113(5) Uani 1 1 d . . .
H27A H 0.1673 0.1564 0.2058 0.136 Uiso 1 1 calc R . .
H27B H 0.2165 0.1752 0.2582 0.136 Uiso 1 1 calc R . .
C28 C 0.2312(9) 0.3152(8) 0.2183(4) 0.088(4) Uani 1 1 d . . .
H28A H 0.251 0.357 0.2482 0.106 Uiso 1 1 calc R . .
H28B H 0.1535 0.3434 0.2081 0.106 Uiso 1 1 calc R . .
C29 C 0.0777(7) 0.9685(7) 0.1227(3) 0.060(2) Uani 1 1 d . . .
H29A H 0.1021 1.0197 0.1497 0.072 Uiso 1 1 calc R . .
H29B H 0.1445 0.9597 0.1015 0.072 Uiso 1 1 calc R . .
C30 C -0.0141(7) 1.0262(7) 0.0987(3) 0.059(2) Uani 1 1 d . . .
H30A H 0.006 1.0402 0.0655 0.07 Uiso 1 1 calc R . .
H30B H -0.0322 1.1066 0.1133 0.07 Uiso 1 1 calc R . .
C31 C -0.1186(7) 0.9379(8) 0.1024(3) 0.061(2) Uani 1 1 d . . .
H31A H -0.1902 0.9832 0.1102 0.073 Uiso 1 1 calc R . .
H31B H -0.131 0.8918 0.0728 0.073 Uiso 1 1 calc R . .
C32 C -0.0818(6) 0.8519(7) 0.1423(3) 0.0512(19) Uani 1 1 d . . .
H32A H -0.1063 0.8845 0.1731 0.061 Uiso 1 1 calc R . .
H32B H -0.1146 0.7684 0.1379 0.061 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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 '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 0.006 '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
O1 Ca N2 95.74(15) . . ?
O1 Ca O3 88.45(15) . . ?
N2 Ca O3 95.60(16) . . ?
O1 Ca O2 82.16(15) . . ?
N2 Ca O2 174.49(15) . . ?
O3 Ca O2 79.28(16) . . ?
O1 Ca N1 92.86(15) . . ?
N2 Ca N1 66.95(15) . . ?
O3 Ca N1 162.55(17) . . ?
O2 Ca N1 118.15(15) . . ?
O1 Ca C2 76.83(15) . . ?
O1 Ca I 175.60(11) . . ?
N2 Ca I 87.89(11) . . ?
O3 Ca I 88.71(12) . . ?
O2 Ca I 94.00(10) . . ?
N1 Ca I 90.85(11) . . ?
C2 Ca I 107.39(11) . . ?
C1 Ca I 108.35(10) . . ?
O4 Li N2 130.6(6) . . ?
O4 Li N1 120.5(5) . . ?
N2 Li N1 80.8(4) . . ?
O4 Li I 110.2(4) . . ?
N2 Li I 103.0(4) . . ?
N1 Li I 107.3(4) . . ?
C2 Li I 129.9(4) . . ?
C1 Li I 132.6(4) . . ?
Li I Ca 56.08(19) . . ?
C20 O1 C17 109.2(5) . . ?
C20 O1 Ca 122.0(4) . . ?
C17 O1 Ca 120.5(4) . . ?
C21 O2 C24 107.9(5) . . ?
C21 O2 Ca 130.3(4) . . ?
C24 O2 Ca 121.8(4) . . ?
C25 O3 C28 106.2(5) . . ?
C25 O3 Ca 126.0(4) . . ?
C28 O3 Ca 126.8(4) . . ?
C29 O4 C32 107.6(5) . . ?
C29 O4 Li 119.5(5) . . ?
C32 O4 Li 130.9(5) . . ?
C1 N1 C7 111.0(5) . . ?
C1 N1 Li 96.2(4) . . ?
C7 N1 Li 130.8(5) . . ?
C1 N1 Ca 102.2(3) . . ?
C7 N1 Ca 130.9(4) . . ?
Li N1 Ca 77.5(3) . . ?
C2 N2 C12 117.1(5) . . ?
C2 N2 Li 98.2(4) . . ?
C12 N2 Li 129.9(5) . . ?
C2 N2 Ca 103.8(3) . . ?
C12 N2 Ca 120.4(4) . . ?
Li N2 Ca 79.7(3) . . ?
N1 C1 C6 126.1(5) . . ?
N1 C1 C2 116.4(5) . . ?
C6 C1 C2 117.5(5) . . ?
N2 C2 C3 126.6(5) . . ?
N2 C2 C1 115.8(5) . . ?
C3 C2 C1 117.6(5) . . ?
C4 C3 C2 122.2(6) . . ?
C5 C4 C3 120.2(6) . . ?
C4 C5 C6 119.6(6) . . ?
C1 C6 C5 122.8(6) . . ?
N1 C7 C8 117.7(5) . . ?
C10 C8 C7 111.5(5) . . ?
C10 C8 C11 108.8(5) . . ?
C7 C8 C11 106.7(5) . . ?
C10 C8 C9 109.5(6) . . ?
C7 C8 C9 111.3(5) . . ?
C11 C8 C9 108.9(5) . . ?
N2 C12 C13 117.9(5) . . ?
C14 C13 C15 107.6(6) . . ?
C14 C13 C16 109.0(5) . . ?
C15 C13 C16 109.3(5) . . ?
C14 C13 C12 110.7(5) . . ?
C15 C13 C12 112.5(5) . . ?
C16 C13 C12 107.7(5) . . ?
O1 C17 C18 106.2(6) . . ?
C19 C18 C17 110.1(7) . . ?
C18 C19 C20 106.8(7) . . ?
O1 C20 C19 106.1(5) . . ?
O2 C21 C22 107.8(6) . . ?
C21 C22 C23 104.4(6) . . ?
C24 C23 C22 104.3(7) . . ?
O2 C24 C23 105.7(6) . . ?
O3 C25 C26 106.3(5) . . ?
C27 C26 C25 103.7(6) . . ?
C28 C27 C26 107.8(8) . . ?
C27 C28 O3 110.0(7) . . ?
C30 C29 O4 109.9(6) . . ?
C29 C30 C31 106.1(6) . . ?
C32 C31 C30 102.5(6) . . ?
O4 C32 C31 103.0(6) . . ?
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
Ca O1 2.381(4) . ?
Ca N2 2.396(5) . ?
Ca O3 2.433(4) . ?
Ca O2 2.455(4) . ?
Ca N1 2.456(5) . ?
Ca I 3.1660(11) . ?
Li O4 1.905(11) . ?
Li N2 2.046(11) . ?
Li N1 2.085(11) . ?
Li I 2.891(10) . ?
O1 C20 1.445(8) . ?
O1 C17 1.448(8) . ?
O2 C21 1.438(8) . ?
O2 C24 1.454(8) . ?
O3 C25 1.432(8) . ?
O3 C28 1.443(9) . ?
O4 C29 1.423(8) . ?
O4 C32 1.439(8) . ?
N1 C1 1.396(7) . ?
N1 C7 1.468(7) . ?
N2 C2 1.386(7) . ?
N2 C12 1.458(7) . ?
C1 C6 1.401(8) . ?
C1 C2 1.454(8) . ?
C2 C3 1.411(8) . ?
C3 C4 1.408(9) . ?
C4 C5 1.352(10) . ?
C5 C6 1.408(9) . ?
C7 C8 1.529(8) . ?
C8 C10 1.529(9) . ?
C8 C11 1.537(8) . ?
C8 C9 1.538(9) . ?
C12 C13 1.552(8) . ?
C13 C14 1.522(9) . ?
C13 C15 1.528(9) . ?
C13 C16 1.534(9) . ?
C17 C18 1.457(10) . ?
C18 C19 1.401(12) . ?
C19 C20 1.503(10) . ?
C21 C22 1.491(10) . ?
C22 C23 1.497(12) . ?
C23 C24 1.472(11) . ?
C25 C26 1.508(10) . ?
C26 C27 1.504(12) . ?
C27 C28 1.325(12) . ?
C29 C30 1.404(11) . ?
C30 C31 1.546(11) . ?
C31 C32 1.530(11) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139152321
