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#$Date: 2022-05-04 10:26:03 +0200 (Wed 04 de May de 2022) $
#$Revision: 274877 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/51/8105134.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_8105134
loop_
_publ_author_name
'Lv, Liangjun'
'Lin, Long'
'Wu, Wei-Na'
_publ_section_title
;
 Crystal structure of
 bis-[N-(3-ethyl-1-pyrazin-2-yl-ethylidene)-3-bromo-benzoic
 acid-hydrazonato-κ3 O,N,N′)]-cadmium(II), C30H28N8O2Br2Cd
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              441
_journal_page_last               443
_journal_paper_doi               10.1515/ncrs-2019-0744
_journal_volume                  235
_journal_year                    2020
_chemical_formula_sum            'C30 H28 Br2 Cd N8 O2'
_chemical_formula_weight         804.82
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                95.757(14)
_cell_angle_beta                 90.593(16)
_cell_angle_gamma                106.961(15)
_cell_formula_units_Z            2
_cell_length_a                   8.359(7)
_cell_length_b                   12.394(10)
_cell_length_c                   15.189(12)
_cell_measurement_reflns_used    1516
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.27
_cell_measurement_theta_min      2.30
_cell_volume                     1496(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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0325
_diffrn_reflns_av_unetI/netI     0.0797
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7614
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.349
_exptl_absorpt_coefficient_mu    3.444
_exptl_absorpt_correction_T_max  0.721
_exptl_absorpt_correction_T_min  0.630
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.786
_exptl_crystal_description       block
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.909
_refine_diff_density_min         -0.847
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         5213
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_gt           0.0467
_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)+(0.0337P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0862
_refine_ls_wR_factor_ref         0.0998
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3308
_reflns_number_total             5213
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2019-0744_suppl.cif
_cod_data_source_block           1
_cod_database_code               8105134
_shelx_shelxl_version_number     2014/7
_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   0.626
_shelx_estimated_absorpt_t_max   0.725
loop_
_space_group_symop_operation_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_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
Cd1 Cd 0.22922(6) 0.64530(4) 0.32449(3) 0.04415(15) Uani 1 1 d . . . . .
Br1 Br -0.21776(11) 1.02511(6) 0.04826(5) 0.0779(3) Uani 1 1 d . . . . .
Br2 Br 0.61586(16) 0.79207(9) 0.83608(5) 0.1362(5) Uani 1 1 d . . . . .
O1 O 0.0265(5) 0.7240(3) 0.3084(2) 0.0532(11) Uani 1 1 d . . . . .
O2 O 0.4052(5) 0.7623(3) 0.4270(2) 0.0562(11) Uani 1 1 d . . . . .
N1 N 0.4289(6) 0.5930(4) 0.2364(3) 0.0460(12) Uani 1 1 d . . . . .
N2 N 0.6812(6) 0.5528(4) 0.1419(3) 0.0562(14) Uani 1 1 d . . . . .
N3 N 0.2450(6) 0.7135(3) 0.1912(3) 0.0364(11) Uani 1 1 d . . . . .
N4 N 0.1311(6) 0.7698(4) 0.1727(3) 0.0390(11) Uani 1 1 d . . . . .
N5 N 0.0695(6) 0.4508(4) 0.3031(3) 0.0455(12) Uani 1 1 d . . . . .
N6 N -0.0956(9) 0.2275(5) 0.2794(5) 0.090(2) Uani 1 1 d . . . . .
N7 N 0.2447(6) 0.5549(4) 0.4452(3) 0.0454(12) Uani 1 1 d . . . . .
N8 N 0.3385(6) 0.6172(4) 0.5168(3) 0.0453(12) Uani 1 1 d . . . . .
C1 C 0.5246(8) 0.5371(5) 0.2680(4) 0.0589(18) Uani 1 1 d . . . . .
H1 H 0.5068 0.5117 0.3237 0.071 Uiso 1 1 calc R U . . .
C2 C 0.6472(9) 0.5170(6) 0.2196(5) 0.066(2) Uani 1 1 d . . . . .
H2 H 0.7116 0.4756 0.2423 0.080 Uiso 1 1 calc R U . . .
C3 C 0.5884(7) 0.6121(4) 0.1101(4) 0.0424(14) Uani 1 1 d . . . . .
C4 C 0.4569(7) 0.6315(4) 0.1575(3) 0.0366(13) Uani 1 1 d . . . . .
C5 C 0.6414(7) 0.6551(5) 0.0233(4) 0.0475(15) Uani 1 1 d . . . . .
H5A H 0.6535 0.7357 0.0281 0.057 Uiso 1 1 calc R U . . .
H5B H 0.5537 0.6178 -0.0214 0.057 Uiso 1 1 calc R U . . .
C6 C 0.8026(9) 0.6363(6) -0.0068(4) 0.074(2) Uani 1 1 d . . . . .
H6A H 0.8349 0.6729 -0.0594 0.110 Uiso 1 1 calc R U . . .
H6B H 0.7875 0.5564 -0.0194 0.110 Uiso 1 1 calc R U . . .
H6C H 0.8883 0.6677 0.0389 0.110 Uiso 1 1 calc R U . . .
C7 C 0.3371(7) 0.6922(4) 0.1309(3) 0.0351(13) Uani 1 1 d . . . . .
C8 C 0.3253(9) 0.7252(6) 0.0403(4) 0.072(2) Uani 1 1 d . . . . .
H8A H 0.2175 0.7357 0.0302 0.109 Uiso 1 1 calc R U . . .
H8B H 0.3396 0.6665 -0.0024 0.109 Uiso 1 1 calc R U . . .
H8C H 0.4112 0.7948 0.0345 0.109 Uiso 1 1 calc R U . . .
C9 C 0.0299(7) 0.7701(4) 0.2384(3) 0.0365(13) Uani 1 1 d . . . . .
C10 C -0.0930(7) 0.8334(4) 0.2272(3) 0.0354(13) Uani 1 1 d . . . . .
C11 C -0.0931(7) 0.8931(4) 0.1561(3) 0.0402(14) Uani 1 1 d . . . . .
H11 H -0.0126 0.8969 0.1137 0.048 Uiso 1 1 calc R U . . .
C12 C -0.2131(8) 0.9471(5) 0.1481(4) 0.0467(15) Uani 1 1 d . . . . .
C13 C -0.3309(8) 0.9448(5) 0.2091(4) 0.0572(17) Uani 1 1 d . . . . .
H13 H -0.4114 0.9821 0.2023 0.069 Uiso 1 1 calc R U . . .
C14 C -0.3290(8) 0.8871(5) 0.2803(4) 0.0559(17) Uani 1 1 d . . . . .
H14 H -0.4084 0.8853 0.3230 0.067 Uiso 1 1 calc R U . . .
C15 C -0.2112(7) 0.8313(5) 0.2898(4) 0.0470(15) Uani 1 1 d . . . . .
H15 H -0.2112 0.7919 0.3388 0.056 Uiso 1 1 calc R U . . .
C16 C -0.0144(9) 0.4041(6) 0.2289(4) 0.0609(18) Uani 1 1 d . . . . .
H16 H -0.0158 0.4483 0.1830 0.073 Uiso 1 1 calc R U . . .
C17 C -0.0991(10) 0.2922(7) 0.2182(5) 0.082(2) Uani 1 1 d . . . . .
H17 H -0.1611 0.2612 0.1658 0.098 Uiso 1 1 calc R U . . .
C18 C -0.0091(11) 0.2742(6) 0.3549(5) 0.087(3) Uani 1 1 d . . . . .
C19 C 0.0749(7) 0.3883(5) 0.3684(4) 0.0460(15) Uani 1 1 d . . . . .
C20 C 0.0387(17) 0.1811(14) 0.4016(9) 0.076(5) Uani 0.61(2) 1 d . . P A 1
H20A H 0.0648 0.1261 0.3585 0.092 Uiso 0.61(2) 1 calc R U P A 1
H20B H 0.1347 0.2144 0.4422 0.092 Uiso 0.61(2) 1 calc R U P A 1
C21 C -0.106(2) 0.129(2) 0.4483(12) 0.095(7) Uani 0.61(2) 1 d . . P A 1
H21A H -0.1988 0.0945 0.4068 0.143 Uiso 0.61(2) 1 calc R U P A 1
H21B H -0.1328 0.1853 0.4887 0.143 Uiso 0.61(2) 1 calc R U P A 1
H21C H -0.0842 0.0718 0.4808 0.143 Uiso 0.61(2) 1 calc R U P A 1
C20A C -0.085(3) 0.2066(15) 0.4393(14) 0.064(7) Uani 0.39(2) 1 d D . P A 2
H20C H -0.0440 0.2528 0.4950 0.077 Uiso 0.39(2) 1 calc R U P A 2
H20D H -0.2062 0.1837 0.4367 0.077 Uiso 0.39(2) 1 calc R U P A 2
C21A C -0.019(5) 0.106(2) 0.428(2) 0.117(13) Uani 0.39(2) 1 d D . P A 2
H21D H -0.0599 0.0624 0.3721 0.176 Uiso 0.39(2) 1 calc R U P A 2
H21E H -0.0569 0.0591 0.4750 0.176 Uiso 0.39(2) 1 calc R U P A 2
H21F H 0.1009 0.1310 0.4299 0.176 Uiso 0.39(2) 1 calc R U P A 2
C22 C 0.1733(7) 0.4498(5) 0.4475(4) 0.0418(14) Uani 1 1 d . . . . .
C23 C 0.1946(11) 0.3969(5) 0.5277(5) 0.095(3) Uani 1 1 d . . . . .
H23A H 0.2945 0.3736 0.5243 0.142 Uiso 1 1 calc R U . . .
H23B H 0.0997 0.3319 0.5321 0.142 Uiso 1 1 calc R U . . .
H23C H 0.2035 0.4507 0.5789 0.142 Uiso 1 1 calc R U . . .
C24 C 0.4112(7) 0.7227(5) 0.4996(4) 0.0415(14) Uani 1 1 d . . . . .
C25 C 0.5086(7) 0.7986(5) 0.5744(3) 0.0393(14) Uani 1 1 d . . . . .
C26 C 0.5185(8) 0.7647(5) 0.6554(4) 0.0536(17) Uani 1 1 d . . . . .
H26 H 0.4670 0.6895 0.6644 0.064 Uiso 1 1 calc R U . . .
C27 C 0.6024(9) 0.8389(6) 0.7240(4) 0.0601(18) Uani 1 1 d . . . . .
C28 C 0.6800(8) 0.9513(5) 0.7139(4) 0.0575(17) Uani 1 1 d . . . . .
H28 H 0.7370 1.0018 0.7613 0.069 Uiso 1 1 calc R U . . .
C29 C 0.6702(8) 0.9852(5) 0.6328(4) 0.0580(17) Uani 1 1 d . . . . .
H29 H 0.7221 1.0605 0.6242 0.070 Uiso 1 1 calc R U . . .
C30 C 0.5857(8) 0.9114(5) 0.5627(4) 0.0509(16) Uani 1 1 d . . . . .
H30 H 0.5801 0.9368 0.5075 0.061 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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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 Cd1 O2 104.69(16) . .
O1 Cd1 N3 70.62(14) . .
O2 Cd1 N3 112.93(15) . .
O1 Cd1 N7 120.30(15) . .
O2 Cd1 N7 69.98(16) . .
N3 Cd1 N7 168.29(16) . .
O1 Cd1 N1 137.71(14) . .
O2 Cd1 N1 97.77(17) . .
N3 Cd1 N1 67.71(15) . .
N7 Cd1 N1 100.86(16) . .
O1 Cd1 N5 99.38(17) . .
O2 Cd1 N5 137.77(14) . .
N3 Cd1 N5 107.58(16) . .
N7 Cd1 N5 67.95(17) . .
N1 Cd1 N5 86.59(16) . .
C9 O1 Cd1 114.4(3) . .
C24 O2 Cd1 114.6(3) . .
C1 N1 C4 120.1(5) . .
C1 N1 Cd1 120.6(4) . .
C4 N1 Cd1 118.8(3) . .
C2 N2 C3 117.9(5) . .
C7 N3 N4 119.0(4) . .
C7 N3 Cd1 124.1(3) . .
N4 N3 Cd1 116.4(3) . .
C9 N4 N3 110.7(4) . .
C16 N5 C19 120.3(5) . .
C16 N5 Cd1 122.4(4) . .
C19 N5 Cd1 117.3(4) . .
C17 N6 C18 118.4(7) . .
C22 N7 N8 119.7(5) . .
C22 N7 Cd1 122.8(4) . .
N8 N7 Cd1 117.5(3) . .
C24 N8 N7 110.7(4) . .
N1 C1 C2 119.6(6) . .
N1 C1 H1 120.2 . .
C2 C1 H1 120.2 . .
N2 C2 C1 123.2(6) . .
N2 C2 H2 118.4 . .
C1 C2 H2 118.4 . .
N2 C3 C4 120.3(5) . .
N2 C3 C5 114.5(5) . .
C4 C3 C5 125.2(5) . .
N1 C4 C3 118.8(5) . .
N1 C4 C7 113.6(5) . .
C3 C4 C7 127.6(5) . .
C3 C5 C6 114.0(5) . .
C3 C5 H5A 108.8 . .
C6 C5 H5A 108.8 . .
C3 C5 H5B 108.8 . .
C6 C5 H5B 108.8 . .
H5A C5 H5B 107.7 . .
C5 C6 H6A 109.5 . .
C5 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C5 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
N3 C7 C8 121.9(5) . .
N3 C7 C4 115.0(4) . .
C8 C7 C4 123.1(5) . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
O1 C9 N4 127.7(5) . .
O1 C9 C10 117.2(5) . .
N4 C9 C10 115.1(4) . .
C11 C10 C15 119.2(5) . .
C11 C10 C9 122.0(5) . .
C15 C10 C9 118.8(5) . .
C10 C11 C12 119.2(5) . .
C10 C11 H11 120.4 . .
C12 C11 H11 120.4 . .
C13 C12 C11 122.1(5) . .
C13 C12 Br1 118.7(4) . .
C11 C12 Br1 119.2(5) . .
C12 C13 C14 118.6(6) . .
C12 C13 H13 120.7 . .
C14 C13 H13 120.7 . .
C13 C14 C15 120.7(6) . .
C13 C14 H14 119.7 . .
C15 C14 H14 119.7 . .
C14 C15 C10 120.2(5) . .
C14 C15 H15 119.9 . .
C10 C15 H15 119.9 . .
N5 C16 C17 120.6(6) . .
N5 C16 H16 119.7 . .
C17 C16 H16 119.7 . .
N6 C17 C16 121.4(7) . .
N6 C17 H17 119.3 . .
C16 C17 H17 119.3 . .
N6 C18 C19 121.5(7) . .
N6 C18 C20 109.4(8) . .
C19 C18 C20 124.7(8) . .
N6 C18 C20A 112.4(10) . .
C19 C18 C20A 119.5(9) . .
N5 C19 C18 117.9(6) . .
N5 C19 C22 115.2(5) . .
C18 C19 C22 127.0(6) . .
C21 C20 C18 104.8(15) . .
C21 C20 H20A 110.8 . .
C18 C20 H20A 110.8 . .
C21 C20 H20B 110.8 . .
C18 C20 H20B 110.8 . .
H20A C20 H20B 108.9 . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C21A C20A C18 102.3(19) . .
C21A C20A H20C 111.3 . .
C18 C20A H20C 111.3 . .
C21A C20A H20D 111.3 . .
C18 C20A H20D 111.3 . .
H20C C20A H20D 109.2 . .
C20A C21A H21D 109.5 . .
C20A C21A H21E 109.5 . .
H21D C21A H21E 109.5 . .
C20A C21A H21F 109.5 . .
H21D C21A H21F 109.5 . .
H21E C21A H21F 109.5 . .
N7 C22 C19 116.8(5) . .
N7 C22 C23 119.2(5) . .
C19 C22 C23 124.0(5) . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
O2 C24 N8 126.7(5) . .
O2 C24 C25 118.3(5) . .
N8 C24 C25 114.9(5) . .
C26 C25 C30 118.6(5) . .
C26 C25 C24 122.6(5) . .
C30 C25 C24 118.7(5) . .
C25 C26 C27 120.8(5) . .
C25 C26 H26 119.6 . .
C27 C26 H26 119.6 . .
C26 C27 C28 121.6(6) . .
C26 C27 Br2 120.8(5) . .
C28 C27 Br2 117.5(5) . .
C29 C28 C27 117.5(6) . .
C29 C28 H28 121.2 . .
C27 C28 H28 121.2 . .
C28 C29 C30 121.7(6) . .
C28 C29 H29 119.2 . .
C30 C29 H29 119.2 . .
C29 C30 C25 119.8(6) . .
C29 C30 H30 120.1 . .
C25 C30 H30 120.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.210(4) .
Cd1 O2 2.224(4) .
Cd1 N3 2.262(4) .
Cd1 N7 2.264(4) .
Cd1 N1 2.345(5) .
Cd1 N5 2.378(5) .
Br1 C12 1.884(5) .
Br2 C27 1.865(6) .
O1 C9 1.254(6) .
O2 C24 1.258(6) .
N1 C1 1.316(6) .
N1 C4 1.332(6) .
N2 C2 1.307(7) .
N2 C3 1.331(6) .
N3 C7 1.259(6) .
N3 N4 1.376(5) .
N4 C9 1.315(6) .
N5 C16 1.310(8) .
N5 C19 1.325(6) .
N6 C17 1.292(8) .
N6 C18 1.334(9) .
N7 C22 1.269(6) .
N7 N8 1.362(6) .
N8 C24 1.325(6) .
C1 C2 1.334(8) .
C1 H1 0.9300 .
C2 H2 0.9300 .
C3 C4 1.386(7) .
C3 C5 1.494(7) .
C4 C7 1.492(7) .
C5 C6 1.501(8) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
C7 C8 1.485(7) .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 C10 1.481(7) .
C10 C11 1.368(6) .
C10 C15 1.375(7) .
C11 C12 1.369(7) .
C11 H11 0.9300 .
C12 C13 1.355(8) .
C13 C14 1.358(8) .
C13 H13 0.9300 .
C14 C15 1.373(7) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 C17 1.353(9) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C18 C19 1.376(9) .
C18 C20 1.556(18) .
C18 C20A 1.63(2) .
C19 C22 1.460(8) .
C20 C21 1.43(2) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C20A C21A 1.501(10) .
C20A H20C 0.9700 .
C20A H20D 0.9700 .
C21A H21D 0.9600 .
C21A H21E 0.9600 .
C21A H21F 0.9600 .
C22 C23 1.472(7) .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C24 C25 1.469(7) .
C25 C26 1.349(7) .
C25 C30 1.388(7) .
C26 C27 1.356(8) .
C26 H26 0.9300 .
C27 C28 1.379(8) .
C28 C29 1.351(8) .
C28 H28 0.9300 .
C29 C30 1.372(8) .
C29 H29 0.9300 .
C30 H30 0.9300 .
