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#$Date: 2025-08-18 17:20:24 +0300 (Mon, 18 Aug 2025) $
#$Revision: 301776 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/51/46/1514623.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_1514623
loop_
_publ_author_name
'Lalrempuia, Ralte'
'Stasch, Andreas'
'Jones, Cameron'
_publ_section_title
;
 The reductive disproportionation of CO2 using a magnesium(i) complex:
 analogies with low valent f-block chemistry
;
_journal_issue                   12
_journal_name_full               'Chemical Science'
_journal_page_first              4383
_journal_paper_doi               10.1039/c3sc52242c
_journal_volume                  4
_journal_year                    2013
_chemical_formula_sum            'C72 H104 Mg2 N4 O3'
_chemical_formula_weight         1122.21
_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                98.046(11)
_cell_angle_beta                 111.433(12)
_cell_angle_gamma                109.680(10)
_cell_formula_units_Z            1
_cell_length_a                   12.1680(13)
_cell_length_b                   12.6241(14)
_cell_length_c                   13.176(2)
_cell_measurement_temperature    123(2)
_cell_volume                     1692.2(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enhance (Mo) X-ray Source'
_diffrn_measurement_method       'Oxford Gemini Ultra'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_sigmaI/netI    0.0357
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15548
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.959
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE3 ABSPACK'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.101
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.35
_refine_diff_density_max         1.041
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     377
_refine_ls_number_reflns         8169
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0448
_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)+(0.0544P)²+0.6949P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1120
_refine_ls_wR_factor_ref         0.1230
_reflns_number_gt                6647
_reflns_number_total             8169
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3sc52242c.txt
_cod_data_source_block           compound3
_cod_original_cell_volume        1692.2(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1514623
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
Mg1 Mg 0.43082(4) 0.46921(4) 0.34643(3) 0.01588(11) Uani 1 1 d .
O1 O 0.5000 0.5000 0.5000 0.0277(3) Uani 1 2 d S
N1 N 0.23939(10) 0.36276(9) 0.22060(9) 0.0169(2) Uani 1 1 d .
C1 C 0.09621(14) 0.25017(13) 0.01599(11) 0.0263(3) Uani 1 1 d .
H1A H 0.1087 0.1776 0.0177 0.039 Uiso 1 1 calc R
H1B H 0.0853 0.2638 -0.0578 0.039 Uiso 1 1 calc R
H1C H 0.0184 0.2424 0.0264 0.039 Uiso 1 1 calc R
O2 O 0.52648(9) 0.37623(9) 0.29899(8) 0.0224(2) Uani 1 1 d .
N2 N 0.44962(10) 0.59024(9) 0.25283(9) 0.0169(2) Uani 1 1 d .
C2 C 0.21459(12) 0.35373(11) 0.11174(10) 0.0184(2) Uani 1 1 d .
C3 C 0.29221(13) 0.43544(12) 0.07567(10) 0.0193(3) Uani 1 1 d .
H3 H 0.2739 0.4104 -0.0024 0.023 Uiso 1 1 calc R
C4 C 0.39287(12) 0.54873(11) 0.13899(10) 0.0176(2) Uani 1 1 d .
C5 C 0.43440(15) 0.62496(13) 0.06841(11) 0.0257(3) Uani 1 1 d .
H5A H 0.4288 0.7000 0.0891 0.039 Uiso 1 1 calc R
H5B H 0.3769 0.5839 -0.0130 0.039 Uiso 1 1 calc R
H5C H 0.5243 0.6402 0.0836 0.039 Uiso 1 1 calc R
C6 C 0.13903(12) 0.28323(11) 0.24154(10) 0.0183(2) Uani 1 1 d .
C7 C 0.13644(13) 0.17318(12) 0.25244(11) 0.0205(3) Uani 1 1 d .
C8 C 0.03567(14) 0.09733(13) 0.26998(13) 0.0276(3) Uani 1 1 d .
H8 H 0.0337 0.0232 0.2781 0.033 Uiso 1 1 calc R
C9 C -0.06120(14) 0.12801(14) 0.27569(14) 0.0313(3) Uani 1 1 d .
H9 H -0.1305 0.0745 0.2853 0.038 Uiso 1 1 calc R
C10 C -0.05637(14) 0.23741(14) 0.26731(13) 0.0298(3) Uani 1 1 d .
H10 H -0.1222 0.2588 0.2727 0.036 Uiso 1 1 calc R
C11 C 0.04313(13) 0.31704(13) 0.25105(12) 0.0233(3) Uani 1 1 d .
C12 C 0.24217(13) 0.13737(12) 0.24869(12) 0.0228(3) Uani 1 1 d .
H12 H 0.2960 0.1957 0.2226 0.027 Uiso 1 1 calc R
C13 C 0.33070(16) 0.14384(17) 0.36893(14) 0.0378(4) Uani 1 1 d .
H13A H 0.3688 0.2242 0.4199 0.057 Uiso 1 1 calc R
H13B H 0.4004 0.1227 0.3667 0.057 Uiso 1 1 calc R
H13C H 0.2797 0.0888 0.3974 0.057 Uiso 1 1 calc R
C14 C 0.18785(18) 0.01474(15) 0.16503(16) 0.0405(4) Uani 1 1 d .
H14A H 0.1382 -0.0447 0.1909 0.061 Uiso 1 1 calc R
H14B H 0.2599 -0.0018 0.1620 0.061 Uiso 1 1 calc R
H14C H 0.1307 0.0123 0.0888 0.061 Uiso 1 1 calc R
C15 C 0.04401(14) 0.43615(14) 0.24166(14) 0.0295(3) Uani 1 1 d .
H15 H 0.1300 0.4859 0.2456 0.035 Uiso 1 1 calc R
C16 C 0.02982(17) 0.50044(16) 0.34045(15) 0.0405(4) Uani 1 1 d .
H16A H -0.0556 0.4553 0.3365 0.061 Uiso 1 1 calc R
H16B H 0.0376 0.5790 0.3348 0.061 Uiso 1 1 calc R
H16C H 0.0983 0.5082 0.4133 0.061 Uiso 1 1 calc R
C17 C -0.06240(19) 0.42275(18) 0.12653(15) 0.0433(4) Uani 1 1 d .
H17A H -0.0444 0.3925 0.0645 0.065 Uiso 1 1 calc R
H17B H -0.0636 0.4997 0.1247 0.065 Uiso 1 1 calc R
H17C H -0.1471 0.3675 0.1168 0.065 Uiso 1 1 calc R
C18 C 0.53088(13) 0.71499(11) 0.30284(10) 0.0183(2) Uani 1 1 d .
C19 C 0.66367(13) 0.76140(12) 0.32865(11) 0.0210(3) Uani 1 1 d .
C20 C 0.73608(14) 0.88408(12) 0.37272(12) 0.0251(3) Uani 1 1 d .
H20 H 0.8260 0.9168 0.3909 0.030 Uiso 1 1 calc R
C21 C 0.67887(15) 0.95837(12) 0.39027(12) 0.0267(3) Uani 1 1 d .
H21 H 0.7283 1.0414 0.4167 0.032 Uiso 1 1 calc R
C22 C 0.54895(14) 0.91104(12) 0.36911(12) 0.0246(3) Uani 1 1 d .
H22 H 0.5107 0.9623 0.3833 0.030 Uiso 1 1 calc R
C23 C 0.47359(13) 0.78927(11) 0.32735(11) 0.0202(3) Uani 1 1 d .
C24 C 0.73083(14) 0.68246(13) 0.31404(12) 0.0244(3) Uani 1 1 d .
H24 H 0.6617 0.6020 0.2651 0.029 Uiso 1 1 calc R
C25 C 0.80851(19) 0.67232(17) 0.43022(15) 0.0419(4) Uani 1 1 d .
H25A H 0.8767 0.7503 0.4803 0.063 Uiso 1 1 calc R
H25B H 0.8485 0.6185 0.4202 0.063 Uiso 1 1 calc R
H25C H 0.7502 0.6416 0.4647 0.063 Uiso 1 1 calc R
C26 C 0.81821(18) 0.72440(16) 0.25509(16) 0.0392(4) Uani 1 1 d .
H26A H 0.7686 0.7367 0.1838 0.059 Uiso 1 1 calc R
H26B H 0.8487 0.6646 0.2380 0.059 Uiso 1 1 calc R
H26C H 0.8932 0.7987 0.3058 0.059 Uiso 1 1 calc R
C27 C 0.33328(14) 0.73754(12) 0.31061(11) 0.0228(3) Uani 1 1 d .
H27 H 0.3159 0.6598 0.3263 0.027 Uiso 1 1 calc R
C28 C 0.30880(15) 0.81341(13) 0.39421(13) 0.0295(3) Uani 1 1 d .
H28A H 0.3748 0.8323 0.4724 0.044 Uiso 1 1 calc R
H28B H 0.2222 0.7698 0.3886 0.044 Uiso 1 1 calc R
H28C H 0.3137 0.8866 0.3750 0.044 Uiso 1 1 calc R
C29 C 0.23474(15) 0.71347(14) 0.18768(13) 0.0312(3) Uani 1 1 d .
H29A H 0.2536 0.7868 0.1668 0.047 Uiso 1 1 calc R
H29B H 0.1466 0.6834 0.1821 0.047 Uiso 1 1 calc R
H29C H 0.2411 0.6548 0.1356 0.047 Uiso 1 1 calc R
C30 C 0.51658(14) 0.32716(14) 0.18768(12) 0.0268(3) Uani 1 1 d .
H30A H 0.5210 0.3859 0.1451 0.032 Uiso 1 1 calc R
H30B H 0.4334 0.2564 0.1420 0.032 Uiso 1 1 calc R
C31 C 0.63030(17) 0.29527(17) 0.21132(15) 0.0367(4) Uani 1 1 d .
H31A H 0.7085 0.3627 0.2211 0.044 Uiso 1 1 calc R
H31B H 0.6094 0.2269 0.1493 0.044 Uiso 1 1 calc R
C32 C 0.6496(2) 0.26454(18) 0.32284(15) 0.0414(4) Uani 1 1 d .
H32A H 0.5870 0.1834 0.3085 0.050 Uiso 1 1 calc R
H32B H 0.7393 0.2722 0.3651 0.050 Uiso 1 1 calc R
C33 C 0.62412(15) 0.35522(14) 0.38722(13) 0.0290(3) Uani 1 1 d .
H33A H 0.5910 0.3247 0.4404 0.035 Uiso 1 1 calc R
H33B H 0.7046 0.4288 0.4314 0.035 Uiso 1 1 calc R
C34 C 0.62417(17) 1.01550(17) 0.01683(15) 0.0396(4) Uani 1 1 d .
H34 H 0.7094 1.0261 0.0281 0.048 Uiso 1 1 calc R
C35 C 0.57384(17) 0.96736(16) 0.08699(14) 0.0376(4) Uani 1 1 d .
H35 H 0.6245 0.9451 0.1467 0.045 Uiso 1 1 calc R
C36 C 0.45018(18) 0.95189(16) 0.06987(14) 0.0390(4) Uani 1 1 d .
H36 H 0.4156 0.9186 0.1178 0.047 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'
Mg Mg 0.0486 0.0363 '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
O1 Mg1 O2 103.20(3) . .
O1 Mg1 N2 127.83(4) . .
O2 Mg1 N2 99.93(4) . .
O1 Mg1 N1 130.08(4) . .
O2 Mg1 N1 99.27(4) . .
N2 Mg1 N1 90.36(5) . .
O1 Mg1 Mg1 0.0 . 2_666
O2 Mg1 Mg1 103.20(3) . 2_666
N2 Mg1 Mg1 127.83(4) . 2_666
N1 Mg1 Mg1 130.08(4) . 2_666
Mg1 O1 Mg1 180.000(1) 2_666 .
C2 N1 C6 116.91(11) . .
C2 N1 Mg1 117.81(9) . .
C6 N1 Mg1 124.37(8) . .
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C30 O2 C33 109.65(10) . .
C30 O2 Mg1 131.13(8) . .
C33 O2 Mg1 119.20(8) . .
C4 N2 C18 116.84(10) . .
C4 N2 Mg1 118.39(9) . .
C18 N2 Mg1 124.45(8) . .
N1 C2 C3 124.39(12) . .
N1 C2 C1 120.46(12) . .
C3 C2 C1 115.15(11) . .
C4 C3 C2 129.18(12) . .
C4 C3 H3 115.4 . .
C2 C3 H3 115.4 . .
N2 C4 C3 124.16(11) . .
N2 C4 C5 120.53(12) . .
C3 C4 C5 115.31(11) . .
C4 C5 H5A 109.5 . .
C4 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C4 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C7 C6 C11 120.30(12) . .
C7 C6 N1 120.61(11) . .
C11 C6 N1 119.09(12) . .
C8 C7 C6 118.87(13) . .
C8 C7 C12 119.77(12) . .
C6 C7 C12 121.34(12) . .
C9 C8 C7 121.29(14) . .
C9 C8 H8 119.4 . .
C7 C8 H8 119.4 . .
C8 C9 C10 119.44(13) . .
C8 C9 H9 120.3 . .
C10 C9 H9 120.3 . .
C9 C10 C11 121.50(14) . .
C9 C10 H10 119.2 . .
C11 C10 H10 119.2 . .
C10 C11 C6 118.55(13) . .
C10 C11 C15 119.64(13) . .
C6 C11 C15 121.80(12) . .
C7 C12 C13 109.56(12) . .
C7 C12 C14 112.81(12) . .
C13 C12 C14 110.83(13) . .
C7 C12 H12 107.8 . .
C13 C12 H12 107.8 . .
C14 C12 H12 107.8 . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C12 C14 H14A 109.5 . .
C12 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C12 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C11 C15 C16 111.88(13) . .
C11 C15 C17 111.07(13) . .
C16 C15 C17 110.46(13) . .
C11 C15 H15 107.7 . .
C16 C15 H15 107.7 . .
C17 C15 H15 107.7 . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C15 C17 H17A 109.5 . .
C15 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C15 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C19 C18 C23 120.80(12) . .
C19 C18 N2 121.28(11) . .
C23 C18 N2 117.90(11) . .
C20 C19 C18 118.42(13) . .
C20 C19 C24 119.66(12) . .
C18 C19 C24 121.88(12) . .
C21 C20 C19 121.19(13) . .
C21 C20 H20 119.4 . .
C19 C20 H20 119.4 . .
C20 C21 C22 119.75(13) . .
C20 C21 H21 120.1 . .
C22 C21 H21 120.1 . .
C21 C22 C23 121.06(13) . .
C21 C22 H22 119.5 . .
C23 C22 H22 119.5 . .
C22 C23 C18 118.54(13) . .
C22 C23 C27 120.79(12) . .
C18 C23 C27 120.65(12) . .
C19 C24 C25 109.57(12) . .
C19 C24 C26 113.10(12) . .
C25 C24 C26 110.71(14) . .
C19 C24 H24 107.8 . .
C25 C24 H24 107.8 . .
C26 C24 H24 107.8 . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C24 C26 H26A 109.5 . .
C24 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C24 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C23 C27 C29 112.64(12) . .
C23 C27 C28 113.12(12) . .
C29 C27 C28 109.65(12) . .
C23 C27 H27 107.0 . .
C29 C27 H27 107.0 . .
C28 C27 H27 107.0 . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C27 C29 H29A 109.5 . .
C27 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C27 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
O2 C30 C31 105.83(12) . .
O2 C30 H30A 110.6 . .
C31 C30 H30A 110.6 . .
O2 C30 H30B 110.6 . .
C31 C30 H30B 110.6 . .
H30A C30 H30B 108.7 . .
C30 C31 C32 102.07(12) . .
C30 C31 H31A 111.4 . .
C32 C31 H31A 111.4 . .
C30 C31 H31B 111.4 . .
C32 C31 H31B 111.4 . .
H31A C31 H31B 109.2 . .
C33 C32 C31 102.59(12) . .
C33 C32 H32A 111.2 . .
C31 C32 H32A 111.2 . .
C33 C32 H32B 111.2 . .
C31 C32 H32B 111.2 . .
H32A C32 H32B 109.2 . .
O2 C33 C32 104.80(12) . .
O2 C33 H33A 110.8 . .
C32 C33 H33A 110.8 . .
O2 C33 H33B 110.8 . .
C32 C33 H33B 110.8 . .
H33A C33 H33B 108.9 . .
C35 C34 C36 119.75(16) . 2_675
C35 C34 H34 120.1 . .
C36 C34 H34 120.1 2_675 .
C36 C35 C34 119.79(15) . .
C36 C35 H35 120.1 . .
C34 C35 H35 120.1 . .
C35 C36 C34 120.46(15) . 2_675
C35 C36 H36 119.8 . .
C34 C36 H36 119.8 2_675 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg1 O1 1.8080(5) .
Mg1 O2 2.0905(10) .
Mg1 N2 2.0990(11) .
Mg1 N1 2.1039(12) .
Mg1 Mg1 3.6160(11) 2_666
O1 Mg1 1.8080(5) 2_666
N1 C2 1.3328(16) .
N1 C6 1.4399(16) .
C1 C2 1.5224(18) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
O2 C30 1.4545(16) .
O2 C33 1.4570(16) .
N2 C4 1.3345(16) .
N2 C18 1.4410(16) .
C2 C3 1.4110(18) .
C3 C4 1.4075(18) .
C3 H3 0.9500 .
C4 C5 1.5207(17) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 C7 1.4076(18) .
C6 C11 1.4095(18) .
C7 C8 1.3972(19) .
C7 C12 1.5145(18) .
C8 C9 1.382(2) .
C8 H8 0.9500 .
C9 C10 1.384(2) .
C9 H9 0.9500 .
C10 C11 1.397(2) .
C10 H10 0.9500 .
C11 C15 1.523(2) .
C12 C13 1.528(2) .
C12 C14 1.533(2) .
C12 H12 1.0000 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 C16 1.532(2) .
C15 C17 1.533(2) .
C15 H15 1.0000 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 C19 1.4052(19) .
C18 C23 1.4105(18) .
C19 C20 1.4027(19) .
C19 C24 1.5191(19) .
C20 C21 1.384(2) .
C20 H20 0.9500 .
C21 C22 1.389(2) .
C21 H21 0.9500 .
C22 C23 1.3971(19) .
C22 H22 0.9500 .
C23 C27 1.524(2) .
C24 C25 1.527(2) .
C24 C26 1.534(2) .
C24 H24 1.0000 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 C29 1.5334(19) .
C27 C28 1.5350(19) .
C27 H27 1.0000 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 C31 1.506(2) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 C32 1.528(2) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 C33 1.512(2) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C35 1.385(2) .
C34 C36 1.386(2) 2_675
C34 H34 0.9500 .
C35 C36 1.376(2) .
C35 H35 0.9500 .
C36 C34 1.386(2) 2_675
C36 H36 0.9500 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168302390
