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#$Date: 2022-09-20 11:32:02 +0300 (Tue, 20 Sep 2022) $
#$Revision: 277994 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/49/1564974.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_1564974
loop_
_publ_author_name
'Bori, Jugal'
'Mahata, Satyajit'
'Manivannan, Vadivelu'
_publ_section_title
;
 A new route for the synthesis of
 2,4-bis(2-pyridyl)-6-(pyridyl)pyrimidines: Synthesis and characterization
 of Co(II), Ni(II) complexes of 2,4,6-tris(2-pyridyl)pyrimidine
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119506
_journal_paper_doi               10.1016/j.ica.2020.119506
_journal_volume                  506
_journal_year                    2020
_chemical_formula_sum            'C38 H26 Co N12 O6.5'
_chemical_formula_weight         1627.28
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                98.402(3)
_cell_angle_beta                 103.957(3)
_cell_angle_gamma                90.379(3)
_cell_formula_units_Z            2
_cell_length_a                   8.8536(9)
_cell_length_b                   13.6966(14)
_cell_length_c                   15.8989(16)
_cell_measurement_reflns_used    9345
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.86
_cell_measurement_theta_min      2.37
_cell_volume                     1849.2(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0694
_diffrn_reflns_av_sigmaI/netI    0.0397
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            72778
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.34
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.531
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             834
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.185
_refine_diff_density_min         -0.657
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     520
_refine_ls_number_reflns         7649
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.1036
_refine_ls_R_factor_gt           0.0767
_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)+(0.1400P)²+2.2100P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2223
_refine_ls_wR_factor_ref         0.2441
_reflns_number_gt                5398
_reflns_number_total             7649
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2020-506-119506.cif
_cod_data_source_block           compound-3
_cod_depositor_comments
;

2022-09-18
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C76 H52 Co2 N24 O13'
_cod_original_formula_weight         1627.28
_cod_original_formula_units_Z            1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1564974
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
Co1 Co 0.43228(6) 0.74705(4) 0.26288(4) 0.0501(2) Uani 1 1 d . . .
O1 O 0.1303(7) 0.7372(5) 0.4815(4) 0.142(2) Uani 1 1 d . . .
O2 O -0.0850(8) 0.7118(8) 0.5104(4) 0.189(4) Uani 1 1 d . . .
O3 O -0.0417(12) 0.8417(8) 0.4573(5) 0.206(4) Uani 1 1 d . . .
O4 O 0.1034(10) 0.5444(5) 0.0327(5) 0.168(3) Uani 1 1 d . . .
O5 O 0.125(2) 0.3714(13) 0.0708(10) 0.305(9) Uani 1 1 d . . .
O6 O 0.5000 0.0000 0.0000 0.49(3) Uani 1 2 d S . .
O7 O 0.675(5) -0.0064(16) 0.0294(9) 0.79(4) Uani 1 1 d . . .
N1 N 0.5398(4) 0.8937(3) 0.2854(2) 0.0555(9) Uani 1 1 d . . .
N2 N 0.4958(4) 0.7779(3) 0.3924(3) 0.0543(9) Uani 1 1 d . . .
N3 N 0.3559(4) 0.6166(3) 0.3044(3) 0.0589(9) Uani 1 1 d . . .
N4 N 0.6294(5) 0.8841(3) 0.5187(3) 0.0654(10) Uani 1 1 d . . .
N5 N 0.6144(6) 0.7748(4) 0.7135(3) 0.0839(13) Uani 1 1 d . . .
N6 N 0.6326(4) 0.6755(3) 0.2369(2) 0.0526(8) Uani 1 1 d . . .
N7 N 0.3817(4) 0.7209(3) 0.1332(2) 0.0498(8) Uani 1 1 d . . .
N8 N 0.1993(4) 0.7943(3) 0.2268(3) 0.0563(9) Uani 1 1 d . . .
N9 N 0.4571(5) 0.6629(3) 0.0019(3) 0.0644(10) Uani 1 1 d . . .
N10 N 0.3759(6) 0.6249(4) -0.1815(3) 0.0815(13) Uani 1 1 d . . .
N11 N 0.0051(8) 0.7601(6) 0.4855(4) 0.109(2) Uani 1 1 d . . .
N13 N 0.0816(16) 0.4282(16) 0.0455(9) 0.343(18) Uani 1 1 d . . .
C1 C 0.5574(6) 0.9492(4) 0.2242(3) 0.0640(12) Uani 1 1 d . . .
H1 H 0.5122 0.9264 0.1654 0.077 Uiso 1 1 calc R . .
C2 C 0.6398(7) 1.0381(4) 0.2466(4) 0.0755(15) Uani 1 1 d . . .
H2 H 0.6503 1.0749 0.2035 0.091 Uiso 1 1 calc R . .
C3 C 0.7061(8) 1.0717(4) 0.3325(4) 0.0809(16) Uani 1 1 d . . .
H3 H 0.7646 1.1311 0.3487 0.097 Uiso 1 1 calc R . .
C4 C 0.6855(7) 1.0168(4) 0.3958(4) 0.0727(14) Uani 1 1 d . . .
H4 H 0.7272 1.0396 0.4550 0.087 Uiso 1 1 calc R . .
C5 C 0.6022(5) 0.9277(3) 0.3694(3) 0.0548(10) Uani 1 1 d . . .
C6 C 0.5771(5) 0.8617(3) 0.4318(3) 0.0549(10) Uani 1 1 d . . .
C7 C 0.6012(5) 0.8160(3) 0.5689(3) 0.0566(11) Uani 1 1 d . . .
C8 C 0.5175(5) 0.7302(3) 0.5314(3) 0.0534(10) Uani 1 1 d . . .
H8 H 0.4966 0.6849 0.5658 0.064 Uiso 1 1 calc R . .
C9 C 0.4654(5) 0.7121(3) 0.4427(3) 0.0574(11) Uani 1 1 d . . .
C10 C 0.3800(5) 0.6217(3) 0.3916(3) 0.0581(11) Uani 1 1 d . . .
C11 C 0.3296(6) 0.5459(4) 0.4292(4) 0.0727(14) Uani 1 1 d . . .
H11 H 0.3473 0.5505 0.4897 0.087 Uiso 1 1 calc R . .
C12 C 0.2520(7) 0.4631(4) 0.3737(5) 0.0887(19) Uani 1 1 d . . .
H12 H 0.2150 0.4118 0.3968 0.106 Uiso 1 1 calc R . .
C13 C 0.2308(6) 0.4578(4) 0.2856(5) 0.0802(16) Uani 1 1 d . . .
H13 H 0.1814 0.4023 0.2478 0.096 Uiso 1 1 calc R . .
C14 C 0.2831(6) 0.5349(4) 0.2534(4) 0.0717(14) Uani 1 1 d . . .
H14 H 0.2675 0.5307 0.1930 0.086 Uiso 1 1 calc R . .
C15 C 0.6650(6) 0.8359(3) 0.6650(3) 0.0624(12) Uani 1 1 d . . .
C16 C 0.7665(8) 0.9124(4) 0.7000(4) 0.0861(18) Uani 1 1 d . . .
H16 H 0.8001 0.9520 0.6648 0.103 Uiso 1 1 calc R . .
C17 C 0.8193(10) 0.9304(5) 0.7894(4) 0.111(3) Uani 1 1 d . . .
H17 H 0.8884 0.9839 0.8154 0.133 Uiso 1 1 calc R . .
C18 C 0.7723(9) 0.8713(5) 0.8407(4) 0.095(2) Uani 1 1 d . . .
H18 H 0.8085 0.8837 0.9014 0.113 Uiso 1 1 calc R . .
C19 C 0.6704(9) 0.7929(5) 0.8010(4) 0.0942(19) Uani 1 1 d . . .
H19 H 0.6393 0.7511 0.8354 0.113 Uiso 1 1 calc R . .
C20 C 0.7570(5) 0.6518(4) 0.2960(3) 0.0609(11) Uani 1 1 d . . .
H20 H 0.7611 0.6686 0.3554 0.073 Uiso 1 1 calc R . .
C21 C 0.8806(6) 0.6025(4) 0.2711(4) 0.0724(14) Uani 1 1 d . . .
H21 H 0.9662 0.5877 0.3135 0.087 Uiso 1 1 calc R . .
C22 C 0.8752(6) 0.5761(4) 0.1842(4) 0.0762(15) Uani 1 1 d . . .
H22 H 0.9560 0.5426 0.1665 0.091 Uiso 1 1 calc R . .
C23 C 0.7461(6) 0.6004(4) 0.1227(3) 0.0665(12) Uani 1 1 d . . .
H23 H 0.7396 0.5835 0.0631 0.080 Uiso 1 1 calc R . .
C24 C 0.6272(5) 0.6499(3) 0.1509(3) 0.0520(9) Uani 1 1 d . . .
C25 C 0.4850(5) 0.6784(3) 0.0914(3) 0.0499(9) Uani 1 1 d . . .
C26 C 0.3181(5) 0.6957(3) -0.0434(3) 0.0530(10) Uani 1 1 d . . .
C27 C 0.2126(5) 0.7388(3) -0.0022(3) 0.0480(9) Uani 1 1 d . . .
H27 H 0.1197 0.7606 -0.0336 0.058 Uiso 1 1 calc R . .
C28 C 0.2472(5) 0.7487(3) 0.0856(3) 0.0534(10) Uani 1 1 d . . .
C29 C 0.1399(5) 0.7890(3) 0.1402(3) 0.0520(9) Uani 1 1 d . . .
C30 C -0.0107(5) 0.8158(4) 0.1045(4) 0.0666(12) Uani 1 1 d . . .
H30 H -0.0487 0.8112 0.0441 0.080 Uiso 1 1 calc R . .
C31 C -0.1018(6) 0.8493(4) 0.1605(4) 0.0782(15) Uani 1 1 d . . .
H31 H -0.2027 0.8680 0.1383 0.094 Uiso 1 1 calc R . .
C32 C -0.0430(6) 0.8550(4) 0.2493(4) 0.0772(15) Uani 1 1 d . . .
H32 H -0.1036 0.8775 0.2879 0.093 Uiso 1 1 calc R . .
C33 C 0.1081(6) 0.8268(4) 0.2808(4) 0.0663(12) Uani 1 1 d . . .
H33 H 0.1474 0.8304 0.3410 0.080 Uiso 1 1 calc R . .
C34 C 0.2808(6) 0.6804(4) -0.1414(3) 0.0594(11) Uani 1 1 d . . .
C35 C 0.1533(6) 0.7210(4) -0.1860(3) 0.0666(12) Uani 1 1 d . . .
H35 H 0.0902 0.7590 -0.1563 0.080 Uiso 1 1 calc R . .
C36 C 0.1186(7) 0.7051(5) -0.2759(4) 0.0849(17) Uani 1 1 d . . .
H36 H 0.0309 0.7322 -0.3077 0.102 Uiso 1 1 calc R . .
C37 C 0.2115(7) 0.6501(5) -0.3185(4) 0.0815(16) Uani 1 1 d . . .
H37 H 0.1887 0.6399 -0.3794 0.098 Uiso 1 1 calc R . .
C38 C 0.3393(8) 0.6096(5) -0.2711(4) 0.0866(17) Uani 1 1 d . . .
H38 H 0.4022 0.5710 -0.3005 0.104 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'
Co Co 0.3494 0.9721 '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
N7 Co1 N2 176.20(14) . .
N7 Co1 N6 77.26(14) . .
N2 Co1 N6 100.56(14) . .
N7 Co1 N8 77.03(14) . .
N2 Co1 N8 105.38(14) . .
N6 Co1 N8 153.83(15) . .
N7 Co1 N3 106.28(15) . .
N2 Co1 N3 76.74(15) . .
N6 Co1 N3 90.84(14) . .
N8 Co1 N3 91.75(14) . .
N7 Co1 N1 99.96(14) . .
N2 Co1 N1 77.00(14) . .
N6 Co1 N1 94.13(13) . .
N8 Co1 N1 94.97(14) . .
N3 Co1 N1 153.74(16) . .
C5 N1 C1 118.7(4) . .
C5 N1 Co1 113.8(3) . .
C1 N1 Co1 127.3(3) . .
C6 N2 C9 118.7(4) . .
C6 N2 Co1 120.6(3) . .
C9 N2 Co1 120.6(3) . .
C14 N3 C10 118.0(4) . .
C14 N3 Co1 127.4(4) . .
C10 N3 Co1 114.5(3) . .
C6 N4 C7 117.7(4) . .
C19 N5 C15 117.6(5) . .
C20 N6 C24 118.5(4) . .
C20 N6 Co1 127.0(3) . .
C24 N6 Co1 114.5(3) . .
C28 N7 C25 118.8(4) . .
C28 N7 Co1 120.8(3) . .
C25 N7 Co1 120.4(3) . .
C29 N8 C33 118.1(4) . .
C29 N8 Co1 114.6(3) . .
C33 N8 Co1 127.3(3) . .
C25 N9 C26 116.4(4) . .
C34 N10 C38 117.7(5) . .
O1 N11 O2 124.9(9) . .
O1 N11 O3 116.9(9) . .
O2 N11 O3 118.1(9) . .
O5 N13 O4 148.6(18) . .
N1 C1 C2 121.9(5) . .
N1 C1 H1 119.1 . .
C2 C1 H1 119.1 . .
C3 C2 C1 119.2(5) . .
C3 C2 H2 120.4 . .
C1 C2 H2 120.4 . .
C2 C3 C4 119.4(5) . .
C2 C3 H3 120.3 . .
C4 C3 H3 120.3 . .
C5 C4 C3 118.8(5) . .
C5 C4 H4 120.6 . .
C3 C4 H4 120.6 . .
N1 C5 C4 121.9(4) . .
N1 C5 C6 115.0(4) . .
C4 C5 C6 123.1(5) . .
N4 C6 N2 123.1(4) . .
N4 C6 C5 123.4(4) . .
N2 C6 C5 113.4(4) . .
C8 C7 N4 120.9(4) . .
C8 C7 C15 119.9(4) . .
N4 C7 C15 119.1(4) . .
C9 C8 C7 118.7(4) . .
C9 C8 H8 120.7 . .
C7 C8 H8 120.7 . .
N2 C9 C8 120.8(4) . .
N2 C9 C10 113.5(4) . .
C8 C9 C10 125.7(4) . .
N3 C10 C11 121.8(5) . .
N3 C10 C9 114.5(4) . .
C11 C10 C9 123.7(5) . .
C10 C11 C12 118.3(6) . .
C10 C11 H11 120.8 . .
C12 C11 H11 120.8 . .
C13 C12 C11 119.4(5) . .
C13 C12 H12 120.3 . .
C11 C12 H12 120.3 . .
C12 C13 C14 119.0(6) . .
C12 C13 H13 120.5 . .
C14 C13 H13 120.5 . .
N3 C14 C13 123.4(6) . .
N3 C14 H14 118.3 . .
C13 C14 H14 118.3 . .
C16 C15 N5 123.3(5) . .
C16 C15 C7 119.6(5) . .
N5 C15 C7 117.1(5) . .
C15 C16 C17 117.9(6) . .
C15 C16 H16 121.1 . .
C17 C16 H16 121.1 . .
C18 C17 C16 121.0(6) . .
C18 C17 H17 119.5 . .
C16 C17 H17 119.5 . .
C17 C18 C19 118.5(6) . .
C17 C18 H18 120.8 . .
C19 C18 H18 120.8 . .
N5 C19 C18 121.7(6) . .
N5 C19 H19 119.2 . .
C18 C19 H19 119.2 . .
N6 C20 C21 121.9(4) . .
N6 C20 H20 119.0 . .
C21 C20 H20 119.0 . .
C22 C21 C20 119.7(5) . .
C22 C21 H21 120.1 . .
C20 C21 H21 120.1 . .
C21 C22 C23 118.5(4) . .
C21 C22 H22 120.8 . .
C23 C22 H22 120.8 . .
C24 C23 C22 119.5(5) . .
C24 C23 H23 120.2 . .
C22 C23 H23 120.2 . .
N6 C24 C23 121.8(4) . .
N6 C24 C25 114.3(4) . .
C23 C24 C25 123.9(4) . .
N7 C25 N9 122.1(4) . .
N7 C25 C24 113.6(4) . .
N9 C25 C24 124.3(4) . .
C27 C26 N9 122.2(4) . .
C27 C26 C34 119.0(4) . .
N9 C26 C34 118.8(4) . .
C28 C27 C26 117.6(4) . .
C28 C27 H27 121.2 . .
C26 C27 H27 121.2 . .
N7 C28 C27 122.9(4) . .
N7 C28 C29 113.0(4) . .
C27 C28 C29 124.1(4) . .
N8 C29 C30 122.7(4) . .
N8 C29 C28 114.2(4) . .
C30 C29 C28 123.0(4) . .
C31 C30 C29 118.4(5) . .
C31 C30 H30 120.8 . .
C29 C30 H30 120.8 . .
C32 C31 C30 119.6(5) . .
C32 C31 H31 120.2 . .
C30 C31 H31 120.2 . .
C31 C32 C33 119.2(5) . .
C31 C32 H32 120.4 . .
C33 C32 H32 120.4 . .
N8 C33 C32 122.0(5) . .
N8 C33 H33 119.0 . .
C32 C33 H33 119.0 . .
N10 C34 C35 122.8(5) . .
N10 C34 C26 118.0(4) . .
C35 C34 C26 119.2(5) . .
C34 C35 C36 118.8(5) . .
C34 C35 H35 120.6 . .
C36 C35 H35 120.6 . .
C37 C36 C35 120.2(6) . .
C37 C36 H36 119.9 . .
C35 C36 H36 119.9 . .
C36 C37 C38 119.4(5) . .
C36 C37 H37 120.3 . .
C38 C37 H37 120.3 . .
N10 C38 C37 121.1(6) . .
N10 C38 H38 119.4 . .
C37 C38 H38 119.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N7 1.978(4) .
Co1 N2 1.980(4) .
Co1 N6 2.130(3) .
Co1 N8 2.135(4) .
Co1 N3 2.152(4) .
Co1 N1 2.161(4) .
O1 N11 1.169(7) .
O2 N11 1.205(9) .
O3 N11 1.298(10) .
O4 N13 1.65(2) .
O5 N13 0.97(3) .
O6 O7 1.51(4) 2_655
N1 C5 1.329(6) .
N1 C1 1.355(6) .
N2 C6 1.338(6) .
N2 C9 1.355(6) .
N3 C14 1.341(6) .
N3 C10 1.342(6) .
N4 C6 1.335(6) .
N4 C7 1.371(6) .
N5 C19 1.344(8) .
N5 C15 1.359(7) .
N6 C20 1.340(6) .
N6 C24 1.351(5) .
N7 C28 1.339(5) .
N7 C25 1.344(5) .
N8 C29 1.341(6) .
N8 C33 1.347(6) .
N9 C25 1.368(6) .
N9 C26 1.382(6) .
N10 C34 1.348(7) .
N10 C38 1.367(7) .
C1 C2 1.370(8) .
C1 H1 0.9300 .
C2 C3 1.361(8) .
C2 H2 0.9300 .
C3 C4 1.385(8) .
C3 H3 0.9300 .
C4 C5 1.378(7) .
C4 H4 0.9300 .
C5 C6 1.489(6) .
C7 C8 1.362(7) .
C7 C15 1.479(7) .
C8 C9 1.358(6) .
C8 H8 0.9300 .
C9 C10 1.470(7) .
C10 C11 1.392(7) .
C11 C12 1.394(9) .
C11 H11 0.9300 .
C12 C13 1.358(9) .
C12 H12 0.9300 .
C13 C14 1.363(8) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C15 C16 1.338(8) .
C16 C17 1.370(8) .
C16 H16 0.9300 .
C17 C18 1.358(9) .
C17 H17 0.9300 .
C18 C19 1.372(9) .
C18 H18 0.9300 .
C19 H19 0.9300 .
C20 C21 1.397(7) .
C20 H20 0.9300 .
C21 C22 1.365(7) .
C21 H21 0.9300 .
C22 C23 1.391(7) .
C22 H22 0.9300 .
C23 C24 1.384(6) .
C23 H23 0.9300 .
C24 C25 1.474(6) .
C26 C27 1.357(6) .
C26 C34 1.495(6) .
C27 C28 1.341(6) .
C27 H27 0.9300 .
C28 C29 1.491(6) .
C29 C30 1.392(6) .
C30 C31 1.373(7) .
C30 H30 0.9300 .
C31 C32 1.373(8) .
C31 H31 0.9300 .
C32 C33 1.389(8) .
C32 H32 0.9300 .
C33 H33 0.9300 .
C34 C35 1.351(7) .
C35 C36 1.371(7) .
C35 H35 0.9300 .
C36 C37 1.353(9) .
C36 H36 0.9300 .
C37 C38 1.369(9) .
C37 H37 0.9300 .
C38 H38 0.9300 .
