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#$Date: 2022-11-29 12:57:17 +0200 (Tue, 29 Nov 2022) $
#$Revision: 279626 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/62/8106296.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_8106296
loop_
_publ_author_name
'Ma, Jin-Xia'
'Li, Qing-Lin'
'Li, Peng-Peng'
'Zhao, Ji-Xing'
'Zhao, Li'
_publ_section_title
;
 Synthesis and crystal structure of
 bis{((E)-((4-((E)-1-(methoxyimino)ethyl)phenyl)imino)methyl)-2-naphtholato-κ2
 N,O}nickel(II), C40H34N4NiO4
;
_journal_issue                   5
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              789
_journal_page_last               791
_journal_paper_doi               10.1515/ncrs-2017-0400
_journal_volume                  233
_journal_year                    2018
_chemical_formula_sum            'C40 H34 N4 Ni O4'
_chemical_formula_weight         693.42
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 103.690(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.443(7)
_cell_length_b                   13.862(5)
_cell_length_c                   11.733(4)
_cell_measurement_reflns_used    5011
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.76
_cell_measurement_theta_min      2.23
_cell_volume                     3388(2)
_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-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_av_unetI/netI     0.0592
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            17636
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         1.765
_exptl_absorpt_coefficient_mu    0.621
_exptl_crystal_colour
;
;
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_description
;
;
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.220
_refine_diff_density_max         0.826
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         5967
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0484
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0748P)²+0.9609P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1228
_refine_ls_wR_factor_ref         0.1411
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4549
_reflns_number_total             5967
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2017-0400_suppl.cif
_cod_data_source_block           1_a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8106296
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.855
_shelx_estimated_absorpt_t_max   0.875
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.75995(2) 0.36359(2) 0.54960(3) 0.04258(15) Uani 1 1 d . . . . .
O2 O 0.78242(9) 0.23682(14) 0.5506(2) 0.0531(5) Uani 1 1 d . . . . .
O1 O 0.73871(11) 0.49026(15) 0.5525(2) 0.0596(6) Uani 1 1 d . . . . .
N1 N 0.82561(11) 0.38926(16) 0.4706(2) 0.0413(5) Uani 1 1 d . . . . .
N3 N 0.69320(10) 0.33773(16) 0.6266(2) 0.0408(5) Uani 1 1 d . . . . .
O4 O 0.47754(11) 0.76237(16) 0.7232(2) 0.0700(7) Uani 1 1 d . . . . .
O3 O 1.02081(13) -0.02023(18) 0.2678(3) 0.0860(9) Uani 1 1 d . . . . .
N4 N 0.51226(13) 0.68776(18) 0.6838(3) 0.0577(7) Uani 1 1 d . . . . .
C30 C 0.70183(13) 0.1618(2) 0.6308(2) 0.0418(6) Uani 1 1 d . . . . .
N2 N 0.97484(13) 0.04831(19) 0.2852(3) 0.0611(7) Uani 1 1 d . . . . .
C6 C 0.82199(14) 0.6484(2) 0.3841(3) 0.0456(7) Uani 1 1 d . . . . .
C7 C 0.80547(13) 0.5620(2) 0.4396(2) 0.0424(6) Uani 1 1 d . . . . .
C21 C 0.67527(13) 0.0723(2) 0.6617(3) 0.0459(7) Uani 1 1 d . . . . .
C31 C 0.67484(13) 0.2525(2) 0.6505(3) 0.0440(7) Uani 1 1 d . . . . .
H31 H 0.6399 0.2502 0.6847 0.053 Uiso 1 1 calc R U . . .
C12 C 0.86761(12) 0.31311(19) 0.4507(2) 0.0388(6) Uani 1 1 d . . . . .
C11 C 0.83745(13) 0.4732(2) 0.4309(2) 0.0428(6) Uani 1 1 d . . . . .
H11 H 0.8706 0.4755 0.3923 0.051 Uiso 1 1 calc R U . . .
C15 C 0.95068(13) 0.1709(2) 0.4053(2) 0.0429(6) Uani 1 1 d . . . . .
C32 C 0.65801(12) 0.4158(2) 0.6623(2) 0.0416(6) Uani 1 1 d . . . . .
C29 C 0.75625(13) 0.1608(2) 0.5844(3) 0.0427(6) Uani 1 1 d . . . . .
C5 C 0.78723(14) 0.7348(2) 0.3925(3) 0.0488(7) Uani 1 1 d . . . . .
C26 C 0.70649(14) -0.0156(2) 0.6489(3) 0.0468(7) Uani 1 1 d . . . . .
C35 C 0.58830(13) 0.5655(2) 0.7332(3) 0.0443(7) Uani 1 1 d . . . . .
C38 C 0.55037(14) 0.6450(2) 0.7690(3) 0.0478(7) Uani 1 1 d . . . . .
C27 C 0.76324(14) -0.0124(2) 0.6053(3) 0.0525(8) Uani 1 1 d . . . . .
H27 H 0.7845 -0.0697 0.5980 0.063 Uiso 1 1 calc R U . . .
C8 C 0.75690(14) 0.5642(2) 0.5009(3) 0.0472(7) Uani 1 1 d . . . . .
C36 C 0.64179(14) 0.5271(2) 0.8083(3) 0.0488(7) Uani 1 1 d . . . . .
H36 H 0.6547 0.5509 0.8843 0.059 Uiso 1 1 calc R U . . .
C18 C 0.99593(14) 0.0974(2) 0.3789(3) 0.0505(7) Uani 1 1 d . . . . .
C37 C 0.67683(14) 0.4537(2) 0.7728(3) 0.0480(7) Uani 1 1 d . . . . .
H37 H 0.7134 0.4300 0.8244 0.058 Uiso 1 1 calc R U . . .
C13 C 0.92608(14) 0.2989(2) 0.5267(3) 0.0511(7) Uani 1 1 d . . . . .
H13 H 0.9385 0.3367 0.5938 0.061 Uiso 1 1 calc R U . . .
C1 C 0.86896(16) 0.6530(2) 0.3190(3) 0.0566(8) Uani 1 1 d . . . . .
H1 H 0.8932 0.5984 0.3131 0.068 Uiso 1 1 calc R U . . .
C28 C 0.78696(15) 0.0705(2) 0.5745(3) 0.0523(8) Uani 1 1 d . . . . .
H28 H 0.8240 0.0694 0.5462 0.063 Uiso 1 1 calc R U . . .
C17 C 0.84954(15) 0.2543(2) 0.3538(3) 0.0582(8) Uani 1 1 d . . . . .
H17 H 0.8093 0.2622 0.3033 0.070 Uiso 1 1 calc R U . . .
C10 C 0.73983(15) 0.7337(2) 0.4572(3) 0.0574(8) Uani 1 1 d . . . . .
H10 H 0.7180 0.7905 0.4643 0.069 Uiso 1 1 calc R U . . .
C14 C 0.96667(14) 0.2276(2) 0.5030(3) 0.0543(8) Uani 1 1 d . . . . .
H14 H 1.0061 0.2182 0.5554 0.065 Uiso 1 1 calc R U . . .
C9 C 0.72500(16) 0.6532(2) 0.5094(3) 0.0572(8) Uani 1 1 d . . . . .
H9 H 0.6934 0.6557 0.5517 0.069 Uiso 1 1 calc R U . . .
C16 C 0.89014(15) 0.1843(3) 0.3306(3) 0.0594(9) Uani 1 1 d . . . . .
H16 H 0.8772 0.1454 0.2646 0.071 Uiso 1 1 calc R U . . .
C25 C 0.68148(16) -0.1032(2) 0.6773(3) 0.0577(8) Uani 1 1 d . . . . .
H25 H 0.7023 -0.1605 0.6680 0.069 Uiso 1 1 calc R U . . .
C4 C 0.79995(17) 0.8188(2) 0.3345(3) 0.0627(9) Uani 1 1 d . . . . .
H4 H 0.7767 0.8747 0.3397 0.075 Uiso 1 1 calc R U . . .
C2 C 0.87998(17) 0.7364(2) 0.2636(3) 0.0657(9) Uani 1 1 d . . . . .
H2 H 0.9111 0.7369 0.2203 0.079 Uiso 1 1 calc R U . . .
C34 C 0.57124(16) 0.5282(3) 0.6206(3) 0.0736(11) Uani 1 1 d . . . . .
H34 H 0.5359 0.5536 0.5673 0.088 Uiso 1 1 calc R U . . .
C3 C 0.84538(18) 0.8203(2) 0.2710(3) 0.0676(9) Uani 1 1 d . . . . .
H3 H 0.8532 0.8764 0.2331 0.081 Uiso 1 1 calc R U . . .
C24 C 0.62695(19) -0.1062(3) 0.7183(3) 0.0719(10) Uani 1 1 d . . . . .
H24 H 0.6107 -0.1649 0.7365 0.086 Uiso 1 1 calc R U . . .
C22 C 0.61934(16) 0.0666(2) 0.7051(3) 0.0663(9) Uani 1 1 d . . . . .
H22 H 0.5977 0.1229 0.7154 0.080 Uiso 1 1 calc R U . . .
C33 C 0.60539(16) 0.4542(3) 0.5860(3) 0.0735(11) Uani 1 1 d . . . . .
H33 H 0.5927 0.4300 0.5100 0.088 Uiso 1 1 calc R U . . .
C23 C 0.59627(18) -0.0209(3) 0.7325(4) 0.0785(11) Uani 1 1 d . . . . .
H23 H 0.5594 -0.0226 0.7611 0.094 Uiso 1 1 calc R U . . .
C39 C 0.55765(19) 0.6702(3) 0.8949(3) 0.0805(12) Uani 1 1 d . . . . .
H39A H 0.5211 0.7069 0.9036 0.121 Uiso 1 1 calc R U . . .
H39B H 0.5959 0.7078 0.9217 0.121 Uiso 1 1 calc R U . . .
H39C H 0.5606 0.6122 0.9405 0.121 Uiso 1 1 calc R U . . .
C19 C 1.06072(17) 0.0852(3) 0.4577(4) 0.0764(11) Uani 1 1 d . . . . .
H19A H 1.0832 0.0347 0.4281 0.115 Uiso 1 1 calc R U . . .
H19B H 1.0566 0.0686 0.5350 0.115 Uiso 1 1 calc R U . . .
H19C H 1.0843 0.1444 0.4609 0.115 Uiso 1 1 calc R U . . .
C20 C 0.9945(2) -0.0744(3) 0.1680(5) 0.1120(19) Uani 1 1 d . . . . .
H20A H 0.9511 -0.0914 0.1678 0.168 Uiso 1 1 calc R U . . .
H20B H 1.0193 -0.1321 0.1681 0.168 Uiso 1 1 calc R U . . .
H20C H 0.9950 -0.0371 0.0992 0.168 Uiso 1 1 calc R U . . .
C40 C 0.4389(2) 0.8086(3) 0.6232(4) 0.1030(16) Uani 1 1 d . . . . .
H40A H 0.4653 0.8291 0.5722 0.154 Uiso 1 1 calc R U . . .
H40B H 0.4182 0.8636 0.6476 0.154 Uiso 1 1 calc R U . . .
H40C H 0.4070 0.7642 0.5822 0.154 Uiso 1 1 calc R U . . .
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'
Ni Ni 0.3393 1.1124 '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 Ni1 O2 178.54(11) . .
O1 Ni1 N1 92.64(9) . .
O2 Ni1 N1 87.61(9) . .
O1 Ni1 N3 87.31(10) . .
O2 Ni1 N3 92.46(9) . .
N1 Ni1 N3 179.13(10) . .
C29 O2 Ni1 130.68(18) . .
C8 O1 Ni1 130.63(18) . .
C11 N1 C12 114.5(2) . .
C11 N1 Ni1 125.06(18) . .
C12 N1 Ni1 120.45(18) . .
C31 N3 C32 114.6(2) . .
C31 N3 Ni1 125.20(18) . .
C32 N3 Ni1 120.24(18) . .
N4 O4 C40 108.0(3) . .
C20 O3 N2 109.0(3) . .
C38 N4 O4 111.9(3) . .
C29 C30 C31 118.7(3) . .
C29 C30 C21 120.1(2) . .
C31 C30 C21 121.1(2) . .
C18 N2 O3 111.3(3) . .
C1 C6 C5 117.0(3) . .
C1 C6 C7 124.5(3) . .
C5 C6 C7 118.5(3) . .
C8 C7 C11 119.1(3) . .
C8 C7 C6 120.2(2) . .
C11 C7 C6 120.6(2) . .
C22 C21 C26 116.9(3) . .
C22 C21 C30 123.8(3) . .
C26 C21 C30 119.2(2) . .
N3 C31 C30 127.8(2) . .
N3 C31 H31 116.1 . .
C30 C31 H31 116.1 . .
C13 C12 C17 119.1(3) . .
C13 C12 N1 120.7(2) . .
C17 C12 N1 120.1(2) . .
N1 C11 C7 127.5(2) . .
N1 C11 H11 116.3 . .
C7 C11 H11 116.3 . .
C14 C15 C16 117.5(3) . .
C14 C15 C18 121.5(3) . .
C16 C15 C18 121.0(3) . .
C37 C32 C33 118.8(3) . .
C37 C32 N3 120.5(2) . .
C33 C32 N3 120.6(3) . .
O2 C29 C30 124.8(3) . .
O2 C29 C28 116.4(3) . .
C30 C29 C28 118.9(3) . .
C10 C5 C4 121.2(3) . .
C10 C5 C6 118.9(3) . .
C4 C5 C6 119.8(3) . .
C25 C26 C21 120.3(3) . .
C25 C26 C27 121.3(3) . .
C21 C26 C27 118.4(3) . .
C36 C35 C34 117.2(3) . .
C36 C35 C38 122.2(3) . .
C34 C35 C38 120.5(3) . .
N4 C38 C35 114.4(3) . .
N4 C38 C39 124.4(3) . .
C35 C38 C39 121.2(3) . .
C28 C27 C26 122.2(3) . .
C28 C27 H27 118.9 . .
C26 C27 H27 118.9 . .
O1 C8 C7 124.4(3) . .
O1 C8 C9 116.7(3) . .
C7 C8 C9 118.9(3) . .
C35 C36 C37 121.3(3) . .
C35 C36 H36 119.3 . .
C37 C36 H36 119.3 . .
N2 C18 C19 124.2(3) . .
N2 C18 C15 115.3(3) . .
C19 C18 C15 120.5(3) . .
C32 C37 C36 120.5(3) . .
C32 C37 H37 119.8 . .
C36 C37 H37 119.8 . .
C12 C13 C14 119.5(3) . .
C12 C13 H13 120.2 . .
C14 C13 H13 120.2 . .
C2 C1 C6 121.5(3) . .
C2 C1 H1 119.3 . .
C6 C1 H1 119.3 . .
C27 C28 C29 121.1(3) . .
C27 C28 H28 119.5 . .
C29 C28 H28 119.5 . .
C16 C17 C12 120.9(3) . .
C16 C17 H17 119.5 . .
C12 C17 H17 119.5 . .
C9 C10 C5 122.3(3) . .
C9 C10 H10 118.9 . .
C5 C10 H10 118.9 . .
C15 C14 C13 122.2(3) . .
C15 C14 H14 118.9 . .
C13 C14 H14 118.9 . .
C10 C9 C8 121.1(3) . .
C10 C9 H9 119.5 . .
C8 C9 H9 119.5 . .
C17 C16 C15 120.5(3) . .
C17 C16 H16 119.7 . .
C15 C16 H16 119.7 . .
C24 C25 C26 121.2(3) . .
C24 C25 H25 119.4 . .
C26 C25 H25 119.4 . .
C3 C4 C5 121.5(3) . .
C3 C4 H4 119.2 . .
C5 C4 H4 119.2 . .
C1 C2 C3 121.3(3) . .
C1 C2 H2 119.4 . .
C3 C2 H2 119.4 . .
C33 C34 C35 121.4(3) . .
C33 C34 H34 119.3 . .
C35 C34 H34 119.3 . .
C4 C3 C2 118.9(3) . .
C4 C3 H3 120.6 . .
C2 C3 H3 120.6 . .
C25 C24 C23 119.2(3) . .
C25 C24 H24 120.4 . .
C23 C24 H24 120.4 . .
C23 C22 C21 121.1(3) . .
C23 C22 H22 119.4 . .
C21 C22 H22 119.4 . .
C32 C33 C34 120.6(3) . .
C32 C33 H33 119.7 . .
C34 C33 H33 119.7 . .
C22 C23 C24 121.2(3) . .
C22 C23 H23 119.4 . .
C24 C23 H23 119.4 . .
C38 C39 H39A 109.5 . .
C38 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C38 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C18 C19 H19A 109.5 . .
C18 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C18 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
O3 C20 H20A 109.5 . .
O3 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
O3 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
O4 C40 H40A 109.5 . .
O4 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
O4 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O1 1.816(2) .
Ni1 O2 1.821(2) .
Ni1 N1 1.894(2) .
Ni1 N3 1.899(2) .
O2 C29 1.299(3) .
O1 C8 1.297(4) .
N1 C11 1.301(3) .
N1 C12 1.442(3) .
N3 C31 1.298(4) .
N3 C32 1.437(3) .
O4 N4 1.414(3) .
O4 C40 1.418(5) .
O3 C20 1.394(6) .
O3 N2 1.418(3) .
N4 C38 1.278(4) .
C30 C29 1.400(4) .
C30 C31 1.425(4) .
C30 C21 1.447(4) .
N2 C18 1.280(4) .
C6 C1 1.403(4) .
C6 C5 1.426(4) .
C6 C7 1.447(4) .
C7 C8 1.399(4) .
C7 C11 1.424(4) .
C21 C22 1.412(4) .
C21 C26 1.416(4) .
C31 H31 0.9300 .
C12 C13 1.370(4) .
C12 C17 1.378(4) .
C11 H11 0.9300 .
C15 C14 1.365(4) .
C15 C16 1.396(4) .
C15 C18 1.490(4) .
C32 C37 1.368(4) .
C32 C33 1.372(4) .
C29 C28 1.431(4) .
C5 C10 1.406(4) .
C5 C4 1.408(4) .
C26 C25 1.399(4) .
C26 C27 1.428(4) .
C35 C36 1.377(4) .
C35 C34 1.385(4) .
C35 C38 1.488(4) .
C38 C39 1.489(5) .
C27 C28 1.340(4) .
C27 H27 0.9300 .
C8 C9 1.425(4) .
C36 C37 1.386(4) .
C36 H36 0.9300 .
C18 C19 1.485(5) .
C37 H37 0.9300 .
C13 C14 1.387(4) .
C13 H13 0.9300 .
C1 C2 1.374(4) .
C1 H1 0.9300 .
C28 H28 0.9300 .
C17 C16 1.374(4) .
C17 H17 0.9300 .
C10 C9 1.346(4) .
C10 H10 0.9300 .
C14 H14 0.9300 .
C9 H9 0.9300 .
C16 H16 0.9300 .
C25 C24 1.367(5) .
C25 H25 0.9300 .
C4 C3 1.359(5) .
C4 H4 0.9300 .
C2 C3 1.394(5) .
C2 H2 0.9300 .
C34 C33 1.376(4) .
C34 H34 0.9300 .
C3 H3 0.9300 .
C24 C23 1.383(5) .
C24 H24 0.9300 .
C22 C23 1.376(5) .
C22 H22 0.9300 .
C33 H33 0.9300 .
C23 H23 0.9300 .
C39 H39A 0.9600 .
C39 H39B 0.9600 .
C39 H39C 0.9600 .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C40 H40A 0.9600 .
C40 H40B 0.9600 .
C40 H40C 0.9600 .
