#------------------------------------------------------------------------------
#$Date: 2019-02-05 01:30:06 +0200 (Tue, 05 Feb 2019) $
#$Revision: 213486 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/05/1550549.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_1550549
loop_
_publ_author_name
'Jones, Cameron'
'Dange, Deepak'
'Gair, Andrew'
'Jones, Dafydd'
'Juckel, Martin'
'Aldridge, Simon'
_publ_section_title
;
 Acyclic 1,2-Dimagnesioethanes/-ethene Derived from Magnesium(I)
 Compounds: Multipurpose Reagents for Organometallic Synthesis
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C9SC00200F
_journal_year                    2019
_chemical_formula_sum            'C72 H100 B2 N6 Si2 Zn2'
_chemical_formula_weight         1258.11
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-01-11 deposited with the CCDC.
2019-02-04 downloaded from the CCDC.
;
_cell_angle_alpha                92.950(2)
_cell_angle_beta                 90.257(2)
_cell_angle_gamma                108.0410(10)
_cell_formula_units_Z            1
_cell_length_a                   10.9999(4)
_cell_length_b                   12.4537(5)
_cell_length_c                   13.2073(5)
_cell_measurement_reflns_used    6842
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      26.24
_cell_measurement_theta_min      3.09
_cell_volume                     1717.63(11)
_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-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker Apex X8'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22529
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.239
_diffrn_reflns_theta_min         3.090
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.778
_exptl_absorpt_correction_T_max  0.9193
_exptl_absorpt_correction_T_min  0.8910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sortav (Blessing)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_description       block
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.417
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         6842
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0365
_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)+(0.0276P)²+1.2004P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0742
_refine_ls_wR_factor_ref         0.0825
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5253
_reflns_number_total             6842
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9sc00200f2.cif
_cod_data_source_block           Cj1329
_cod_database_code               1550549
_shelx_shelxl_version_number     2016/6
_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   0.892
_shelx_estimated_absorpt_t_max   0.919
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
Zn1 Zn 0.17443(2) 0.58144(2) 0.39305(2) 0.01843(8) Uani 1 1 d . .
Si1 Si 0.45603(6) 0.71199(5) 0.40335(5) 0.01870(14) Uani 1 1 d . .
N1 N 0.31563(16) 0.67719(14) 0.33214(13) 0.0147(4) Uani 1 1 d . .
C1 C 0.0380(2) 0.48129(18) 0.46850(16) 0.0172(5) Uani 1 1 d . .
B1 B 0.3114(2) 0.6938(2) 0.22617(19) 0.0147(5) Uani 1 1 d . .
N2 N 0.37609(16) 0.79062(14) 0.16765(13) 0.0156(4) Uani 1 1 d . .
C2 C 0.0197(2) 0.35810(18) 0.45009(16) 0.0181(5) Uani 1 1 d . .
N3 N 0.24026(16) 0.61119(14) 0.14934(13) 0.0162(4) Uani 1 1 d . .
C3 C -0.0995(2) 0.28053(18) 0.42465(16) 0.0210(5) Uani 1 1 d . .
H3 H -0.172059 0.306284 0.420472 0.025 Uiso 1 1 calc R U
C4 C -0.1145(2) 0.16664(19) 0.40534(18) 0.0264(6) Uani 1 1 d . .
H4 H -0.196646 0.115409 0.387826 0.032 Uiso 1 1 calc R U
C5 C -0.0109(3) 0.1277(2) 0.41146(19) 0.0310(6) Uani 1 1 d . .
H5 H -0.021263 0.049622 0.398606 0.037 Uiso 1 1 calc R U
C6 C 0.1082(3) 0.2025(2) 0.4363(2) 0.0336(6) Uani 1 1 d . .
H6 H 0.179990 0.175777 0.441115 0.040 Uiso 1 1 calc R U
C7 C 0.1234(2) 0.31677(19) 0.45441(18) 0.0261(6) Uani 1 1 d . .
H7 H 0.206280 0.367744 0.470027 0.031 Uiso 1 1 calc R U
C8 C 0.2672(2) 0.65535(18) 0.05351(17) 0.0205(5) Uani 1 1 d . .
H8 H 0.234270 0.616200 -0.009264 0.025 Uiso 1 1 calc R U
C9 C 0.3462(2) 0.76092(18) 0.06436(16) 0.0198(5) Uani 1 1 d . .
H9 H 0.377681 0.808866 0.010385 0.024 Uiso 1 1 calc R U
C10 C 0.4320(2) 0.90810(17) 0.19799(16) 0.0162(5) Uani 1 1 d . .
C11 C 0.3526(2) 0.96786(18) 0.23911(16) 0.0189(5) Uani 1 1 d . .
C12 C 0.2098(2) 0.91258(19) 0.25177(18) 0.0234(5) Uani 1 1 d . .
H12 H 0.186637 0.834860 0.218239 0.028 Uiso 1 1 calc R U
C13 C 0.1767(2) 0.9000(2) 0.36274(19) 0.0314(6) Uani 1 1 d . .
H13C H 0.229857 0.860547 0.394833 0.047 Uiso 1 1 calc R U
H13B H 0.086293 0.856389 0.368386 0.047 Uiso 1 1 calc R U
H13A H 0.192610 0.975073 0.396751 0.047 Uiso 1 1 calc R U
C14 C 0.1297(2) 0.9761(2) 0.2005(2) 0.0363(7) Uani 1 1 d . .
H14B H 0.151407 1.053256 0.231000 0.054 Uiso 1 1 calc R U
H14C H 0.038683 0.936791 0.209738 0.054 Uiso 1 1 calc R U
H14A H 0.147686 0.978829 0.127900 0.054 Uiso 1 1 calc R U
C15 C 0.4086(2) 1.08139(19) 0.26854(17) 0.0232(5) Uani 1 1 d . .
H15 H 0.357626 1.122422 0.299598 0.028 Uiso 1 1 calc R U
C16 C 0.5364(2) 1.13588(19) 0.25380(18) 0.0255(5) Uani 1 1 d . .
H16 H 0.572616 1.213639 0.274205 0.031 Uiso 1 1 calc R U
C17 C 0.6111(2) 1.07685(19) 0.20927(18) 0.0230(5) Uani 1 1 d . .
H17 H 0.698612 1.115259 0.197545 0.028 Uiso 1 1 calc R U
C18 C 0.5614(2) 0.96227(18) 0.18108(17) 0.0197(5) Uani 1 1 d . .
C19 C 0.6467(2) 0.90080(19) 0.13202(19) 0.0269(6) Uani 1 1 d . .
H19 H 0.597521 0.818378 0.125631 0.032 Uiso 1 1 calc R U
C20 C 0.7676(2) 0.9149(2) 0.1962(3) 0.0447(8) Uani 1 1 d . .
H20B H 0.822878 0.993549 0.196439 0.067 Uiso 1 1 calc R U
H20C H 0.813550 0.864834 0.167471 0.067 Uiso 1 1 calc R U
H20A H 0.743726 0.895228 0.265887 0.067 Uiso 1 1 calc R U
C21 C 0.6819(3) 0.9405(2) 0.0257(2) 0.0463(8) Uani 1 1 d . .
H21A H 0.603884 0.925959 -0.015883 0.069 Uiso 1 1 calc R U
H21B H 0.736526 0.899358 -0.005138 0.069 Uiso 1 1 calc R U
H21C H 0.728046 1.021776 0.029711 0.069 Uiso 1 1 calc R U
C22 C 0.1570(2) 0.49871(17) 0.15958(16) 0.0171(5) Uani 1 1 d . .
C23 C 0.2055(2) 0.40791(18) 0.14421(17) 0.0204(5) Uani 1 1 d . .
C24 C 0.3451(2) 0.4248(2) 0.12266(19) 0.0274(6) Uani 1 1 d . .
H24 H 0.391335 0.507862 0.129456 0.033 Uiso 1 1 calc R U
C25 C 0.4043(3) 0.3678(3) 0.1991(3) 0.0595(10) Uani 1 1 d . .
H25B H 0.389665 0.393865 0.267910 0.089 Uiso 1 1 calc R U
H25C H 0.496478 0.387087 0.188135 0.089 Uiso 1 1 calc R U
H25A H 0.365046 0.285630 0.190659 0.089 Uiso 1 1 calc R U
C26 C 0.3621(3) 0.3830(2) 0.0138(2) 0.0463(8) Uani 1 1 d . .
H26B H 0.308879 0.304041 0.002427 0.069 Uiso 1 1 calc R U
H26C H 0.452007 0.388755 0.003765 0.069 Uiso 1 1 calc R U
H26A H 0.336060 0.429680 -0.034203 0.069 Uiso 1 1 calc R U
C27 C 0.1203(2) 0.29860(19) 0.14847(18) 0.0269(6) Uani 1 1 d . .
H27 H 0.150728 0.235442 0.137723 0.032 Uiso 1 1 calc R U
C28 C -0.0063(2) 0.2811(2) 0.16787(18) 0.0298(6) Uani 1 1 d . .
H28 H -0.063142 0.206146 0.168928 0.036 Uiso 1 1 calc R U
C29 C -0.0519(2) 0.3717(2) 0.18591(17) 0.0273(6) Uani 1 1 d . .
H29 H -0.139709 0.357966 0.200554 0.033 Uiso 1 1 calc R U
C30 C 0.0281(2) 0.48280(19) 0.18310(16) 0.0208(5) Uani 1 1 d . .
C31 C -0.0227(2) 0.5826(2) 0.20218(18) 0.0250(5) Uani 1 1 d . .
H31 H 0.042576 0.640231 0.246014 0.030 Uiso 1 1 calc R U
C32 C -0.1480(2) 0.5541(3) 0.2589(2) 0.0398(7) Uani 1 1 d . .
H32A H -0.216955 0.504352 0.215229 0.060 Uiso 1 1 calc R U
H32B H -0.167758 0.623936 0.277661 0.060 Uiso 1 1 calc R U
H32C H -0.139868 0.515713 0.320338 0.060 Uiso 1 1 calc R U
C33 C -0.0366(2) 0.6389(2) 0.10485(19) 0.0312(6) Uani 1 1 d . .
H33C H 0.047225 0.667559 0.073732 0.047 Uiso 1 1 calc R U
H33B H -0.070392 0.701781 0.120654 0.047 Uiso 1 1 calc R U
H33A H -0.095440 0.583459 0.057593 0.047 Uiso 1 1 calc R U
C34 C 0.5810(2) 0.6698(2) 0.3315(2) 0.0311(6) Uani 1 1 d . .
H34B H 0.556357 0.587126 0.323564 0.047 Uiso 1 1 calc R U
H34C H 0.662945 0.698734 0.368708 0.047 Uiso 1 1 calc R U
H34A H 0.589378 0.701362 0.264503 0.047 Uiso 1 1 calc R U
C35 C 0.5183(2) 0.86417(19) 0.44671(19) 0.0308(6) Uani 1 1 d . .
H35A H 0.535167 0.910742 0.387653 0.046 Uiso 1 1 calc R U
H35B H 0.597807 0.877697 0.486206 0.046 Uiso 1 1 calc R U
H35C H 0.454794 0.884142 0.489090 0.046 Uiso 1 1 calc R U
C36 C 0.4270(2) 0.6292(2) 0.52051(18) 0.0264(5) Uani 1 1 d . .
H36A H 0.360986 0.648136 0.560590 0.040 Uiso 1 1 calc R U
H36C H 0.506432 0.648019 0.561023 0.040 Uiso 1 1 calc R U
H36B H 0.398466 0.548067 0.501083 0.040 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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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
N1 Zn1 C1 174.16(8) .
N1 Si1 C35 113.98(10) .
N1 Si1 C34 110.29(10) .
C35 Si1 C34 109.96(12) .
N1 Si1 C36 109.02(10) .
C35 Si1 C36 106.72(11) .
C34 Si1 C36 106.55(11) .
B1 N1 Si1 123.43(14) .
B1 N1 Zn1 119.94(14) .
Si1 N1 Zn1 114.68(9) .
C1 C1 C2 121.4(2) 2_566
C1 C1 Zn1 123.2(2) 2_566
C2 C1 Zn1 115.43(15) .
N1 B1 N3 125.9(2) .
N1 B1 N2 131.1(2) .
N3 B1 N2 102.94(18) .
C9 N2 C10 118.29(17) .
C9 N2 B1 108.56(17) .
C10 N2 B1 131.03(18) .
C7 C2 C3 117.3(2) .
C7 C2 C1 120.6(2) .
C3 C2 C1 122.08(19) .
C8 N3 C22 120.86(17) .
C8 N3 B1 109.39(17) .
C22 N3 B1 129.71(18) .
C4 C3 C2 121.4(2) .
C4 C3 H3 119.3 .
C2 C3 H3 119.3 .
C5 C4 C3 120.1(2) .
C5 C4 H4 119.9 .
C3 C4 H4 119.9 .
C4 C5 C6 119.7(2) .
C4 C5 H5 120.1 .
C6 C5 H5 120.1 .
C5 C6 C7 120.1(2) .
C5 C6 H6 120.0 .
C7 C6 H6 120.0 .
C6 C7 C2 121.3(2) .
C6 C7 H7 119.4 .
C2 C7 H7 119.4 .
C9 C8 N3 109.27(19) .
C9 C8 H8 125.4 .
N3 C8 H8 125.4 .
C8 C9 N2 109.77(19) .
C8 C9 H9 125.1 .
N2 C9 H9 125.1 .
C18 C10 C11 121.35(19) .
C18 C10 N2 119.91(18) .
C11 C10 N2 118.64(18) .
C15 C11 C10 117.8(2) .
C15 C11 C12 119.9(2) .
C10 C11 C12 122.32(19) .
C13 C12 C11 111.2(2) .
C13 C12 C14 110.40(19) .
C11 C12 C14 112.44(19) .
C13 C12 H12 107.5 .
C11 C12 H12 107.5 .
C14 C12 H12 107.5 .
C12 C13 H13C 109.5 .
C12 C13 H13B 109.5 .
H13C C13 H13B 109.5 .
C12 C13 H13A 109.5 .
H13C C13 H13A 109.5 .
H13B C13 H13A 109.5 .
C12 C14 H14B 109.5 .
C12 C14 H14C 109.5 .
H14B C14 H14C 109.5 .
C12 C14 H14A 109.5 .
H14B C14 H14A 109.5 .
H14C C14 H14A 109.5 .
C16 C15 C11 121.6(2) .
C16 C15 H15 119.2 .
C11 C15 H15 119.2 .
C17 C16 C15 119.6(2) .
C17 C16 H16 120.2 .
C15 C16 H16 120.2 .
C16 C17 C18 121.4(2) .
C16 C17 H17 119.3 .
C18 C17 H17 119.3 .
C17 C18 C10 118.1(2) .
C17 C18 C19 119.7(2) .
C10 C18 C19 122.12(19) .
C18 C19 C21 110.6(2) .
C18 C19 C20 112.0(2) .
C21 C19 C20 110.4(2) .
C18 C19 H19 107.9 .
C21 C19 H19 107.9 .
C20 C19 H19 107.9 .
C19 C20 H20B 109.5 .
C19 C20 H20C 109.5 .
H20B C20 H20C 109.5 .
C19 C20 H20A 109.5 .
H20B C20 H20A 109.5 .
H20C C20 H20A 109.5 .
C19 C21 H21A 109.5 .
C19 C21 H21B 109.5 .
H21A C21 H21B 109.5 .
C19 C21 H21C 109.5 .
H21A C21 H21C 109.5 .
H21B C21 H21C 109.5 .
C23 C22 C30 122.1(2) .
C23 C22 N3 119.03(19) .
C30 C22 N3 118.87(19) .
C27 C23 C22 117.8(2) .
C27 C23 C24 119.9(2) .
C22 C23 C24 122.24(19) .
C23 C24 C25 111.2(2) .
C23 C24 C26 111.1(2) .
C25 C24 C26 111.1(2) .
C23 C24 H24 107.8 .
C25 C24 H24 107.8 .
C26 C24 H24 107.8 .
C24 C25 H25B 109.5 .
C24 C25 H25C 109.5 .
H25B C25 H25C 109.5 .
C24 C25 H25A 109.5 .
H25B C25 H25A 109.5 .
H25C C25 H25A 109.5 .
C24 C26 H26B 109.5 .
C24 C26 H26C 109.5 .
H26B C26 H26C 109.5 .
C24 C26 H26A 109.5 .
H26B C26 H26A 109.5 .
H26C C26 H26A 109.5 .
C28 C27 C23 121.0(2) .
C28 C27 H27 119.5 .
C23 C27 H27 119.5 .
C27 C28 C29 120.4(2) .
C27 C28 H28 119.8 .
C29 C28 H28 119.8 .
C28 C29 C30 121.4(2) .
C28 C29 H29 119.3 .
C30 C29 H29 119.3 .
C29 C30 C22 117.1(2) .
C29 C30 C31 121.3(2) .
C22 C30 C31 121.5(2) .
C30 C31 C32 114.1(2) .
C30 C31 C33 112.35(19) .
C32 C31 C33 109.5(2) .
C30 C31 H31 106.8 .
C32 C31 H31 106.8 .
C33 C31 H31 106.8 .
C31 C32 H32A 109.5 .
C31 C32 H32B 109.5 .
H32A C32 H32B 109.5 .
C31 C32 H32C 109.5 .
H32A C32 H32C 109.5 .
H32B C32 H32C 109.5 .
C31 C33 H33C 109.5 .
C31 C33 H33B 109.5 .
H33C C33 H33B 109.5 .
C31 C33 H33A 109.5 .
H33C C33 H33A 109.5 .
H33B C33 H33A 109.5 .
Si1 C34 H34B 109.5 .
Si1 C34 H34C 109.5 .
H34B C34 H34C 109.5 .
Si1 C34 H34A 109.5 .
H34B C34 H34A 109.5 .
H34C C34 H34A 109.5 .
Si1 C35 H35A 109.5 .
Si1 C35 H35B 109.5 .
H35A C35 H35B 109.5 .
Si1 C35 H35C 109.5 .
H35A C35 H35C 109.5 .
H35B C35 H35C 109.5 .
Si1 C36 H36A 109.5 .
Si1 C36 H36C 109.5 .
H36A C36 H36C 109.5 .
Si1 C36 H36B 109.5 .
H36A C36 H36B 109.5 .
H36C C36 H36B 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N1 1.8559(17) .
Zn1 C1 1.945(2) .
Si1 N1 1.7285(18) .
Si1 C35 1.863(2) .
Si1 C34 1.864(2) .
Si1 C36 1.878(2) .
N1 B1 1.428(3) .
C1 C1 1.348(4) 2_566
C1 C2 1.491(3) .
B1 N3 1.445(3) .
B1 N2 1.458(3) .
N2 C9 1.405(3) .
N2 C10 1.435(3) .
C2 C7 1.391(3) .
C2 C3 1.394(3) .
N3 C8 1.402(3) .
N3 C22 1.430(3) .
C3 C4 1.386(3) .
C3 H3 0.9500 .
C4 C5 1.373(3) .
C4 H4 0.9500 .
C5 C6 1.379(4) .
C5 H5 0.9500 .
C6 C7 1.388(3) .
C6 H6 0.9500 .
C7 H7 0.9500 .
C8 C9 1.333(3) .
C8 H8 0.9500 .
C9 H9 0.9500 .
C10 C18 1.398(3) .
C10 C11 1.406(3) .
C11 C15 1.390(3) .
C11 C12 1.521(3) .
C12 C13 1.516(3) .
C12 C14 1.531(3) .
C12 H12 1.0000 .
C13 H13C 0.9800 .
C13 H13B 0.9800 .
C13 H13A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C14 H14A 0.9800 .
C15 C16 1.378(3) .
C15 H15 0.9500 .
C16 C17 1.377(3) .
C16 H16 0.9500 .
C17 C18 1.391(3) .
C17 H17 0.9500 .
C18 C19 1.512(3) .
C19 C21 1.525(3) .
C19 C20 1.533(4) .
C19 H19 1.0000 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C20 H20A 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 C23 1.399(3) .
C22 C30 1.408(3) .
C23 C27 1.398(3) .
C23 C24 1.514(3) .
C24 C25 1.517(4) .
C24 C26 1.535(4) .
C24 H24 1.0000 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C25 H25A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C26 H26A 0.9800 .
C27 C28 1.369(3) .
C27 H27 0.9500 .
C28 C29 1.380(3) .
C28 H28 0.9500 .
C29 C30 1.394(3) .
C29 H29 0.9500 .
C30 C31 1.522(3) .
C31 C32 1.524(3) .
C31 C33 1.525(3) .
C31 H31 1.0000 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 H33C 0.9800 .
C33 H33B 0.9800 .
C33 H33A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C34 H34A 0.9800 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 H36A 0.9800 .
C36 H36C 0.9800 .
C36 H36B 0.9800 .
