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#$Date: 2025-08-20 17:12:52 +0300 (Wed, 20 Aug 2025) $
#$Revision: 301832 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/70/4107088.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_4107088
loop_
_publ_author_name
'Elliott B. Hulley'
'Peter T. Wolczanski'
'Emil B. Lobkovsky'
_publ_section_title
;
 Carbon-Carbon Bond Formation from Azaallyl and Imine Couplings about
 Metal-Metal Bonds
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              18058
_journal_page_last               18061
_journal_paper_doi               10.1021/ja207638h
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety         'C34 H36 Cr2 N8, 2(C6 H6)'
_chemical_formula_sum            'C46 H48 Cr2 N8'
_chemical_formula_weight         816.92
_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                93.287(2)
_cell_angle_beta                 95.883(2)
_cell_angle_gamma                110.272(2)
_cell_formula_units_Z            2
_cell_length_a                   10.3554(5)
_cell_length_b                   12.1250(6)
_cell_length_c                   18.9776(9)
_cell_measurement_reflns_used    9902
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.47
_cell_measurement_theta_min      2.44
_cell_volume                     2212.41(19)
_computing_cell_refinement       'Bruker SAINT+'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT+'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker X8 APEX II diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0336
_diffrn_reflns_av_sigmaI/netI    0.0392
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            34998
_diffrn_reflns_theta_full        28.74
_diffrn_reflns_theta_max         28.74
_diffrn_reflns_theta_min         2.01
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.531
_exptl_absorpt_correction_T_max  0.9488
_exptl_absorpt_correction_T_min  0.8156
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_description       plate
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         11136
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0600P)²+0.2306P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1088
_refine_ls_wR_factor_ref         0.1168
_reflns_number_gt                8601
_reflns_number_total             11136
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja207638h_si_002_1.cif
_cod_data_source_block           eh12
_cod_database_code               4107088
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
Cr1 Cr 0.58886(2) 0.455210(18) 0.306215(11) 0.02454(5) Uani 1 1 d .
Cr2 Cr 0.40390(2) 0.409615(18) 0.198165(11) 0.02506(5) Uani 1 1 d .
N1 N 0.47582(12) 0.39704(10) 0.39141(6) 0.0302(3) Uani 1 1 d .
N2 N 0.54936(10) 0.59471(9) 0.33456(6) 0.0243(2) Uani 1 1 d .
N3 N 0.71788(10) 0.53209(9) 0.24124(6) 0.0240(2) Uani 1 1 d .
N4 N 0.66212(11) 0.32434(10) 0.28028(6) 0.0311(3) Uani 1 1 d .
N5 N 0.27863(11) 0.42400(10) 0.26495(6) 0.0280(3) Uani 1 1 d .
N6 N 0.30857(12) 0.23691(10) 0.21322(6) 0.0319(3) Uani 1 1 d .
N7 N 0.50987(11) 0.40509(10) 0.10954(6) 0.0267(3) Uani 1 1 d .
N8 N 0.46522(10) 0.57425(10) 0.18116(6) 0.0249(2) Uani 1 1 d .
C1 C 0.46508(17) 0.30415(13) 0.42955(8) 0.0384(4) Uani 1 1 d .
H1A H 0.5190 0.2569 0.4200 0.046 Uiso 1 1 calc R
C2 C 0.37940(18) 0.27536(15) 0.48152(8) 0.0465(5) Uani 1 1 d .
H2A H 0.3740 0.2092 0.5072 0.056 Uiso 1 1 calc R
C3 C 0.30102(17) 0.34396(16) 0.49602(8) 0.0464(5) Uani 1 1 d .
H3A H 0.2399 0.3251 0.5312 0.056 Uiso 1 1 calc R
C4 C 0.31321(15) 0.43965(15) 0.45863(7) 0.0372(4) Uani 1 1 d .
H4A H 0.2609 0.4883 0.4679 0.045 Uiso 1 1 calc R
C5 C 0.40210(13) 0.46508(13) 0.40724(7) 0.0291(3) Uani 1 1 d .
C6 C 0.41954(13) 0.56682(12) 0.36376(7) 0.0280(3) Uani 1 1 d .
H6A H 0.4227 0.6369 0.3953 0.034 Uiso 1 1 calc R
C7 C 0.57522(13) 0.69701(12) 0.29410(7) 0.0257(3) Uani 1 1 d .
H7A H 0.5716 0.7644 0.3258 0.031 Uiso 1 1 calc R
C8 C 0.71964(13) 0.73467(11) 0.26819(7) 0.0274(3) Uani 1 1 d .
C9 C 0.72278(13) 0.64073(11) 0.21095(7) 0.0248(3) Uani 1 1 d .
H9A H 0.8102 0.6724 0.1888 0.030 Uiso 1 1 calc R
C10 C 0.79727(13) 0.47429(12) 0.21879(7) 0.0292(3) Uani 1 1 d .
H10A H 0.8689 0.5093 0.1907 0.035 Uiso 1 1 calc R
C11 C 0.77028(13) 0.36086(12) 0.23834(8) 0.0318(3) Uani 1 1 d .
C12 C 0.83665(15) 0.28307(15) 0.21696(10) 0.0465(4) Uani 1 1 d .
H12A H 0.9136 0.3106 0.1911 0.056 Uiso 1 1 calc R
C13 C 0.79217(18) 0.17018(15) 0.23282(12) 0.0573(5) Uani 1 1 d .
H13A H 0.8373 0.1181 0.2184 0.069 Uiso 1 1 calc R
C14 C 0.67782(18) 0.13057(15) 0.27098(12) 0.0576(5) Uani 1 1 d .
H14A H 0.6423 0.0506 0.2813 0.069 Uiso 1 1 calc R
C15 C 0.61877(16) 0.20948(14) 0.29298(9) 0.0426(4) Uani 1 1 d .
H15A H 0.5420 0.1815 0.3190 0.051 Uiso 1 1 calc R
C16 C 0.18701(14) 0.32290(14) 0.28159(7) 0.0343(4) Uani 1 1 d .
H16A H 0.1165 0.3224 0.3100 0.041 Uiso 1 1 calc R
C17 C 0.20091(14) 0.21921(14) 0.25507(8) 0.0358(4) Uani 1 1 d .
C18 C 0.12071(17) 0.10340(16) 0.26894(10) 0.0489(5) Uani 1 1 d .
H18A H 0.0443 0.0918 0.2951 0.059 Uiso 1 1 calc R
C19 C 0.15171(19) 0.00915(16) 0.24538(11) 0.0572(5) Uani 1 1 d .
H19A H 0.0979 -0.0683 0.2549 0.069 Uiso 1 1 calc R
C20 C 0.26465(19) 0.02783(15) 0.20668(10) 0.0511(5) Uani 1 1 d .
H20A H 0.2899 -0.0365 0.1904 0.061 Uiso 1 1 calc R
C21 C 0.33756(16) 0.14005(13) 0.19281(9) 0.0398(4) Uani 1 1 d .
H21A H 0.4142 0.1511 0.1670 0.048 Uiso 1 1 calc R
C22 C 0.50394(15) 0.31405(13) 0.06341(8) 0.0341(3) Uani 1 1 d .
H22A H 0.4443 0.2369 0.0701 0.041 Uiso 1 1 calc R
C23 C 0.57996(16) 0.32764(14) 0.00739(8) 0.0375(4) Uani 1 1 d .
H23A H 0.5732 0.2612 -0.0238 0.045 Uiso 1 1 calc R
C24 C 0.66635(15) 0.43928(14) -0.00289(8) 0.0350(3) Uani 1 1 d .
H24A H 0.7201 0.4511 -0.0414 0.042 Uiso 1 1 calc R
C25 C 0.67353(13) 0.53337(12) 0.04353(7) 0.0288(3) Uani 1 1 d .
H25A H 0.7326 0.6111 0.0375 0.035 Uiso 1 1 calc R
C26 C 0.59408(13) 0.51391(11) 0.09902(7) 0.0245(3) Uani 1 1 d .
C27 C 0.59506(13) 0.61125(11) 0.15182(7) 0.0238(3) Uani 1 1 d .
H27A H 0.6037 0.6832 0.1267 0.029 Uiso 1 1 calc R
C28 C 0.45781(13) 0.66857(12) 0.23022(7) 0.0261(3) Uani 1 1 d .
H28A H 0.4740 0.7409 0.2045 0.031 Uiso 1 1 calc R
C29 C 0.31378(14) 0.63570(13) 0.25609(7) 0.0315(3) Uani 1 1 d .
C30 C 0.29192(13) 0.53463(13) 0.30412(7) 0.0297(3) Uani 1 1 d .
H30A H 0.2060 0.5236 0.3269 0.036 Uiso 1 1 calc R
C31 C 0.83397(14) 0.75196(13) 0.33029(8) 0.0329(3) Uani 1 1 d .
H31A H 0.9243 0.7751 0.3126 0.049 Uiso 1 1 calc R
H31B H 0.8168 0.6778 0.3522 0.049 Uiso 1 1 calc R
H31C H 0.8339 0.8140 0.3657 0.049 Uiso 1 1 calc R
C32 C 0.75142(16) 0.85363(12) 0.23686(8) 0.0356(4) Uani 1 1 d .
H32A H 0.7608 0.9155 0.2747 0.053 Uiso 1 1 calc R
H32B H 0.6755 0.8486 0.2000 0.053 Uiso 1 1 calc R
H32C H 0.8383 0.8728 0.2159 0.053 Uiso 1 1 calc R
C33 C 0.30187(16) 0.74352(15) 0.29769(9) 0.0430(4) Uani 1 1 d .
H33A H 0.3214 0.8095 0.2680 0.065 Uiso 1 1 calc R
H33B H 0.3689 0.7663 0.3411 0.065 Uiso 1 1 calc R
H33C H 0.2077 0.7236 0.3105 0.065 Uiso 1 1 calc R
C34 C 0.19976(15) 0.59923(16) 0.19213(8) 0.0425(4) Uani 1 1 d .
H34A H 0.2164 0.6633 0.1611 0.064 Uiso 1 1 calc R
H34B H 0.1092 0.5830 0.2089 0.064 Uiso 1 1 calc R
H34C H 0.2007 0.5280 0.1654 0.064 Uiso 1 1 calc R
C1S C 0.06885(19) 0.2563(2) 0.07146(11) 0.0614(6) Uani 1 1 d .
H1SA H 0.0976 0.2697 0.1214 0.074 Uiso 1 1 calc R
C2S C 0.00083(19) 0.3217(2) 0.03973(10) 0.0580(5) Uani 1 1 d .
H2SA H -0.0189 0.3799 0.0678 0.070 Uiso 1 1 calc R
C3S C -0.03936(18) 0.30486(19) -0.03179(10) 0.0577(5) Uani 1 1 d .
H3SA H -0.0861 0.3521 -0.0529 0.069 Uiso 1 1 calc R
C4S C -0.0145(2) 0.22312(19) -0.07312(11) 0.0603(6) Uani 1 1 d .
H4SA H -0.0433 0.2126 -0.1230 0.072 Uiso 1 1 calc R
C5S C 0.0541(2) 0.15371(19) -0.04239(14) 0.0758(7) Uani 1 1 d .
H5SA H 0.0725 0.0952 -0.0709 0.091 Uiso 1 1 calc R
C6S C 0.0959(2) 0.17160(19) 0.03199(13) 0.0702(6) Uani 1 1 d .
H6SA H 0.1424 0.1250 0.0541 0.084 Uiso 1 1 calc R
C7S C 0.3839(2) -0.03003(19) 0.03354(15) 0.0786(7) Uani 1 1 d .
H7SA H 0.3030 -0.0507 0.0568 0.094 Uiso 1 1 calc R
C8S C 0.5125(2) 0.00232(19) 0.07257(15) 0.0750(7) Uani 1 1 d .
H8SA H 0.5210 0.0036 0.1230 0.090 Uiso 1 1 calc R
C9S C 0.6274(2) 0.03248(19) 0.03912(16) 0.0773(7) Uani 1 1 d .
H9SA H 0.7165 0.0555 0.0662 0.093 Uiso 1 1 calc R
C10S C 1.0383(2) 0.6053(2) 0.47188(13) 0.0684(6) Uani 1 1 d .
H10B H 1.0658 0.6794 0.4528 0.082 Uiso 1 1 calc R
C12S C 0.9213(2) 0.4004(2) 0.45708(12) 0.0667(6) Uani 1 1 d .
H12B H 0.8664 0.3304 0.4277 0.080 Uiso 1 1 calc R
C13S C 0.9600(2) 0.5062(2) 0.42933(11) 0.0634(5) Uani 1 1 d .
H13B H 0.9325 0.5106 0.3806 0.076 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'
Cr Cr 0.3209 0.6236 '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
N2 Cr1 N3 94.86(5) . .
N2 Cr1 N4 171.10(4) . .
N3 Cr1 N4 79.71(5) . .
N2 Cr1 N1 79.54(5) . .
N3 Cr1 N1 168.96(4) . .
N4 Cr1 N1 104.58(5) . .
N2 Cr1 Cr2 89.71(3) . .
N3 Cr1 Cr2 84.94(3) . .
N4 Cr1 Cr2 96.78(3) . .
N1 Cr1 Cr2 104.41(3) . .
N8 Cr2 N5 94.47(5) . .
N8 Cr2 N6 170.96(5) . .
N5 Cr2 N6 79.64(5) . .
N8 Cr2 N7 79.81(5) . .
N5 Cr2 N7 167.17(5) . .
N6 Cr2 N7 104.52(5) . .
N8 Cr2 Cr1 90.96(3) . .
N5 Cr2 Cr1 86.46(3) . .
N6 Cr2 Cr1 95.48(3) . .
N7 Cr2 Cr1 104.99(3) . .
C5 N1 C1 117.79(13) . .
C5 N1 Cr1 111.65(9) . .
C1 N1 Cr1 130.55(11) . .
C6 N2 C7 111.50(10) . .
C6 N2 Cr1 112.52(8) . .
C7 N2 Cr1 124.23(9) . .
C10 N3 C9 118.93(11) . .
C10 N3 Cr1 116.63(9) . .
C9 N3 Cr1 124.15(9) . .
C15 N4 C11 116.18(13) . .
C15 N4 Cr1 131.10(11) . .
C11 N4 Cr1 112.57(9) . .
C16 N5 C30 119.00(12) . .
C16 N5 Cr2 116.72(10) . .
C30 N5 Cr2 123.71(8) . .
C21 N6 C17 116.38(12) . .
C21 N6 Cr2 130.61(10) . .
C17 N6 Cr2 112.90(10) . .
C26 N7 C22 117.68(12) . .
C26 N7 Cr2 111.39(9) . .
C22 N7 Cr2 130.91(9) . .
C27 N8 C28 110.82(10) . .
C27 N8 Cr2 112.20(8) . .
C28 N8 Cr2 124.23(8) . .
N1 C1 C2 122.63(17) . .
C1 C2 C3 119.11(16) . .
C4 C3 C2 118.71(15) . .
C3 C4 C5 119.70(16) . .
N1 C5 C4 122.02(14) . .
N1 C5 C6 115.18(12) . .
C4 C5 C6 122.77(14) . .
N2 C6 C5 108.96(11) . .
N2 C6 C30 112.12(11) . .
C5 C6 C30 109.28(11) . .
N2 C7 C8 112.06(11) . .
N2 C7 C28 109.05(10) . .
C8 C7 C28 110.97(11) . .
C31 C8 C32 106.87(11) . .
C31 C8 C9 109.77(11) . .
C32 C8 C9 109.37(11) . .
C31 C8 C7 110.90(11) . .
C32 C8 C7 109.91(12) . .
C9 C8 C7 109.96(10) . .
N3 C9 C8 111.41(11) . .
N3 C9 C27 108.35(9) . .
C8 C9 C27 110.02(11) . .
N3 C10 C11 116.90(12) . .
C10 C11 N4 113.62(12) . .
C10 C11 C12 125.72(14) . .
N4 C11 C12 120.58(13) . .
C13 C12 C11 120.76(16) . .
C12 C13 C14 118.99(16) . .
C15 C14 C13 118.71(16) . .
N4 C15 C14 124.54(16) . .
N5 C16 C17 116.38(13) . .
C16 C17 N6 113.84(13) . .
C16 C17 C18 125.93(15) . .
N6 C17 C18 120.20(15) . .
C19 C18 C17 120.77(16) . .
C18 C19 C20 118.89(16) . .
C21 C20 C19 118.82(18) . .
N6 C21 C20 124.74(16) . .
N7 C22 C23 123.11(13) . .
C22 C23 C24 118.88(14) . .
C25 C24 C23 118.86(14) . .
C24 C25 C26 119.51(13) . .
N7 C26 C25 121.96(12) . .
N7 C26 C27 115.00(11) . .
C25 C26 C27 123.04(11) . .
N8 C27 C26 108.63(10) . .
N8 C27 C9 111.93(10) . .
C26 C27 C9 109.48(11) . .
N8 C28 C29 111.62(10) . .
N8 C28 C7 109.32(10) . .
C29 C28 C7 111.14(11) . .
C34 C29 C33 106.89(12) . .
C34 C29 C30 110.21(12) . .
C33 C29 C30 109.48(12) . .
C34 C29 C28 109.99(11) . .
C33 C29 C28 110.14(12) . .
C30 C29 C28 110.08(11) . .
N5 C30 C29 112.32(11) . .
N5 C30 C6 107.71(11) . .
C29 C30 C6 109.56(11) . .
C2S C1S C6S 120.1(2) . .
C1S C2S C3S 120.7(2) . .
C4S C3S C2S 121.5(2) . .
C3S C4S C5S 119.4(2) . .
C4S C5S C6S 119.0(2) . .
C1S C6S C5S 119.3(2) . .
C9S C7S C8S 119.7(2) 2_655 .
C9S C8S C7S 119.8(3) . .
C8S C9S C7S 120.5(2) . 2_655
C13S C10S C12S 120.6(2) . 2_766
C13S C12S C10S 120.0(2) . 2_766
C12S C13S C10S 119.3(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cr1 N2 1.9334(11) .
Cr1 N3 1.9445(11) .
Cr1 N4 2.0388(12) .
Cr1 N1 2.1044(12) .
Cr1 Cr2 2.5515(3) .
Cr2 N8 1.9312(11) .
Cr2 N5 1.9463(12) .
Cr2 N6 2.0336(12) .
Cr2 N7 2.1085(12) .
N1 C5 1.345(2) .
N1 C1 1.3521(19) .
N2 C6 1.4450(17) .
N2 C7 1.4563(17) .
N3 C10 1.3361(18) .
N3 C9 1.4542(17) .
N4 C15 1.3515(19) .
N4 C11 1.4014(18) .
N5 C16 1.3425(18) .
N5 C30 1.4517(19) .
N6 C21 1.355(2) .
N6 C17 1.3982(19) .
N7 C26 1.3453(16) .
N7 C22 1.3489(18) .
N8 C27 1.4434(16) .
N8 C28 1.4608(17) .
C1 C2 1.373(2) .
C2 C3 1.383(3) .
C3 C4 1.370(2) .
C4 C5 1.384(2) .
C5 C6 1.493(2) .
C6 C30 1.5701(18) .
C7 C8 1.5460(18) .
C7 C28 1.5576(17) .
C8 C31 1.5324(19) .
C8 C32 1.5336(19) .
C8 C9 1.5392(19) .
C9 C27 1.5679(17) .
C10 C11 1.386(2) .
C11 C12 1.410(2) .
C12 C13 1.347(2) .
C13 C14 1.407(3) .
C14 C15 1.369(2) .
C16 C17 1.387(2) .
C17 C18 1.418(2) .
C18 C19 1.354(3) .
C19 C20 1.404(3) .
C20 C21 1.364(2) .
C22 C23 1.371(2) .
C23 C24 1.378(2) .
C24 C25 1.377(2) .
C25 C26 1.3831(19) .
C26 C27 1.5004(18) .
C28 C29 1.5443(19) .
C29 C34 1.5316(19) .
C29 C33 1.537(2) .
C29 C30 1.537(2) .
C1S C2S 1.358(3) .
C1S C6S 1.359(3) .
C2S C3S 1.360(3) .
C3S C4S 1.339(3) .
C4S C5S 1.392(3) .
C5S C6S 1.415(3) .
C7S C9S 1.370(4) 2_655
C7S C8S 1.371(3) .
C8S C9S 1.353(3) .
C9S C7S 1.370(4) 2_655
C10S C13S 1.353(3) .
C10S C12S 1.383(3) 2_766
C12S C13S 1.360(3) .
C12S C10S 1.383(3) 2_766
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.005 0.000 0.500 338 52 ' '
2 0.114 0.975 0.865 8 0 ' '
3 0.885 0.025 0.135 8 0 ' '
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139116748
