#------------------------------------------------------------------------------
#$Date: 2019-02-05 01:30:06 +0200 (Tue, 05 Feb 2019) $
#$Revision: 213486 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/05/1550551.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_1550551
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            'C76 H80 Mg2 N2 Si2'
_chemical_formula_weight         1126.22
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                90
_cell_angle_beta                 103.1710(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.10040(10)
_cell_length_b                   16.2687(3)
_cell_length_c                   18.3324(2)
_cell_measurement_reflns_used    6726
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      77.96
_cell_measurement_theta_min      3.68
_cell_volume                     3223.54(8)
_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 1.000
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'oxford gemini'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0593
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            33951
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.964
_diffrn_reflns_theta_min         3.676
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.017
_exptl_absorpt_correction_T_max  0.8707
_exptl_absorpt_correction_T_min  0.7915
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sortav (Blessing)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_description       block
_exptl_crystal_F_000             1204
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.278
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         6726
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0451
_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)+(0.0516P)²+1.2023P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1129
_refine_ls_wR_factor_ref         0.1199
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5452
_reflns_number_total             6726
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9sc00200f2.cif
_cod_data_source_block           Cj1321
_cod_database_code               1550551
_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   0.792
_shelx_estimated_absorpt_t_max   0.871
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
Si1 Si 0.47133(4) 0.76618(3) 0.07767(2) 0.02364(12) Uani 1 1 d . .
Mg1 Mg 0.54297(6) 0.95481(4) 0.06607(3) 0.03072(15) Uani 1 1 d . .
N1 N 0.55541(12) 0.84853(9) 0.12077(7) 0.0231(3) Uani 1 1 d . .
C1 C 0.62769(14) 0.83996(10) 0.19449(8) 0.0214(3) Uani 1 1 d . .
C2 C 0.58127(14) 0.86702(10) 0.25656(8) 0.0215(3) Uani 1 1 d . .
C3 C 0.65289(14) 0.85858(10) 0.32907(8) 0.0225(3) Uani 1 1 d . .
H3 H 0.619906 0.876456 0.369860 0.027 Uiso 1 1 calc R U
C4 C 0.77148(14) 0.82478(11) 0.34392(8) 0.0235(3) Uani 1 1 d . .
C5 C 0.81858(14) 0.80144(11) 0.28289(8) 0.0240(3) Uani 1 1 d . .
H5 H 0.899928 0.779531 0.291432 0.029 Uiso 1 1 calc R U
C6 C 0.74938(15) 0.80941(11) 0.20944(8) 0.0230(3) Uani 1 1 d . .
C7 C 0.80806(14) 0.79500(11) 0.14279(8) 0.0244(3) Uani 1 1 d . .
H7 H 0.739903 0.774190 0.101451 0.029 Uiso 1 1 calc R U
C8 C 0.84629(15) 0.87747(12) 0.11585(9) 0.0279(4) Uani 1 1 d . .
C9 C 0.9138(2) 0.93528(14) 0.16451(11) 0.0440(5) Uani 1 1 d . .
H9 H 0.940034 0.922775 0.216332 0.053 Uiso 1 1 calc R U
C10 C 0.9434(2) 1.01106(15) 0.13824(12) 0.0503(6) Uani 1 1 d . .
H10 H 0.990343 1.049595 0.172096 0.060 Uiso 1 1 calc R U
C11 C 0.9051(2) 1.03066(14) 0.06339(12) 0.0430(5) Uani 1 1 d . .
H11 H 0.924937 1.082653 0.045647 0.052 Uiso 1 1 calc R U
C12 C 0.83814(19) 0.97454(14) 0.01476(11) 0.0410(5) Uani 1 1 d . .
H12 H 0.811519 0.987658 -0.036905 0.049 Uiso 1 1 calc R U
C13 C 0.80913(17) 0.89869(13) 0.04073(10) 0.0334(4) Uani 1 1 d . .
H13 H 0.762790 0.860386 0.006341 0.040 Uiso 1 1 calc R U
C14 C 0.90662(15) 0.72852(12) 0.15575(8) 0.0279(4) Uani 1 1 d . .
C15 C 0.87037(17) 0.64769(12) 0.16433(10) 0.0350(4) Uani 1 1 d . .
H15 H 0.786389 0.636517 0.164386 0.042 Uiso 1 1 calc R U
C16 C 0.9541(2) 0.58333(14) 0.17276(11) 0.0449(5) Uani 1 1 d . .
H16 H 0.927283 0.528608 0.177852 0.054 Uiso 1 1 calc R U
C17 C 1.0766(2) 0.59900(17) 0.17375(11) 0.0519(6) Uani 1 1 d . .
H17 H 1.134605 0.555190 0.179695 0.062 Uiso 1 1 calc R U
C18 C 1.11404(19) 0.67808(18) 0.16610(12) 0.0522(6) Uani 1 1 d . .
H18 H 1.198520 0.688794 0.167065 0.063 Uiso 1 1 calc R U
C19 C 1.03037(17) 0.74303(15) 0.15693(11) 0.0394(5) Uani 1 1 d . .
H19 H 1.057966 0.797471 0.151449 0.047 Uiso 1 1 calc R U
C20 C 0.45975(15) 0.91365(11) 0.23924(9) 0.0235(3) Uani 1 1 d . .
H20 H 0.404497 0.883870 0.196754 0.028 Uiso 1 1 calc R U
C21 C 0.39151(15) 0.91534(11) 0.30258(9) 0.0257(3) Uani 1 1 d . .
C22 C 0.41701(17) 0.97307(12) 0.36009(10) 0.0310(4) Uani 1 1 d . .
H22 H 0.479870 1.012928 0.360978 0.037 Uiso 1 1 calc R U
C23 C 0.35119(19) 0.97293(13) 0.41640(10) 0.0383(5) Uani 1 1 d . .
H23 H 0.369552 1.012614 0.455382 0.046 Uiso 1 1 calc R U
C24 C 0.25962(19) 0.91558(15) 0.41586(11) 0.0439(5) Uani 1 1 d . .
H24 H 0.214436 0.915745 0.454074 0.053 Uiso 1 1 calc R U
C25 C 0.23420(18) 0.85777(15) 0.35911(12) 0.0450(5) Uani 1 1 d . .
H25 H 0.171670 0.817755 0.358536 0.054 Uiso 1 1 calc R U
C26 C 0.29955(16) 0.85796(13) 0.30308(10) 0.0341(4) Uani 1 1 d . .
H26 H 0.280927 0.818028 0.264335 0.041 Uiso 1 1 calc R U
C27 C 0.47822(16) 1.00020(11) 0.21000(8) 0.0261(3) Uani 1 1 d . .
C28 C 0.37556(18) 1.05097(12) 0.18547(9) 0.0326(4) Uani 1 1 d . .
H28 H 0.295237 1.031364 0.186235 0.039 Uiso 1 1 calc R U
C29 C 0.3901(2) 1.13015(13) 0.15990(10) 0.0398(5) Uani 1 1 d . .
H29 H 0.319655 1.164437 0.144296 0.048 Uiso 1 1 calc R U
C30 C 0.5055(2) 1.15939(12) 0.15694(10) 0.0398(5) Uani 1 1 d . .
H30 H 0.514638 1.213595 0.139674 0.048 Uiso 1 1 calc R U
C31 C 0.6078(2) 1.10927(12) 0.17926(9) 0.0362(4) Uani 1 1 d . .
H31 H 0.687322 1.128463 0.176186 0.043 Uiso 1 1 calc R U
C32 C 0.59423(17) 1.03060(11) 0.20628(9) 0.0284(4) Uani 1 1 d . .
H32 H 0.665286 0.996995 0.222481 0.034 Uiso 1 1 calc R U
C33 C 0.84622(15) 0.81895(12) 0.42469(9) 0.0287(4) Uani 1 1 d . .
H33 H 0.787417 0.803308 0.456338 0.034 Uiso 1 1 calc R U
C34 C 0.9003(2) 0.90264(15) 0.45207(11) 0.0521(6) Uani 1 1 d . .
H34A H 0.957880 0.920273 0.421784 0.078 Uiso 1 1 calc R U
H34B H 0.944534 0.898467 0.504701 0.078 Uiso 1 1 calc R U
H34C H 0.833335 0.942906 0.447323 0.078 Uiso 1 1 calc R U
C35 C 0.94713(17) 0.75376(15) 0.43657(10) 0.0393(5) Uani 1 1 d . .
H35A H 0.911346 0.701107 0.416480 0.059 Uiso 1 1 calc R U
H35B H 0.983695 0.747989 0.490259 0.059 Uiso 1 1 calc R U
H35C H 1.011323 0.770196 0.410603 0.059 Uiso 1 1 calc R U
C36 C 0.44570(17) 0.68952(12) 0.14834(10) 0.0332(4) Uani 1 1 d . .
H36A H 0.524945 0.664695 0.173039 0.050 Uiso 1 1 calc R U
H36B H 0.389275 0.646567 0.123280 0.050 Uiso 1 1 calc R U
H36C H 0.409413 0.717027 0.185805 0.050 Uiso 1 1 calc R U
C37 C 0.54659(17) 0.70812(13) 0.01121(10) 0.0331(4) Uani 1 1 d . .
H37A H 0.578075 0.747113 -0.020718 0.050 Uiso 1 1 calc R U
H37B H 0.485640 0.671758 -0.020106 0.050 Uiso 1 1 calc R U
H37C H 0.615278 0.675246 0.039840 0.050 Uiso 1 1 calc R U
C38 C 0.31827(17) 0.80404(13) 0.02217(11) 0.0365(4) Uani 1 1 d . .
H38A H 0.273490 0.831116 0.055783 0.055 Uiso 1 1 calc R U
H38B H 0.269577 0.757463 -0.002576 0.055 Uiso 1 1 calc R U
H38C H 0.331726 0.843331 -0.015706 0.055 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 '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
N1 Si1 C36 110.77(7) . .
N1 Si1 C38 108.87(8) . .
C36 Si1 C38 109.49(9) . .
N1 Si1 C37 114.48(8) . .
C36 Si1 C37 105.93(9) . .
C38 Si1 C37 107.15(9) . .
N1 Si1 Mg1 33.18(4) . .
C36 Si1 Mg1 140.27(6) . .
C38 Si1 Mg1 81.75(7) . .
C37 Si1 Mg1 106.60(6) . .
N1 Mg1 C32 86.76(6) . .
N1 Mg1 Mg1 149.48(5) . 3_675
C32 Mg1 Mg1 121.41(5) . 3_675
N1 Mg1 Si1 28.25(4) . .
C32 Mg1 Si1 111.43(4) . .
Mg1 Mg1 Si1 121.36(3) 3_675 .
C1 N1 Si1 119.56(11) . .
C1 N1 Mg1 121.84(11) . .
Si1 N1 Mg1 118.56(7) . .
C6 C1 N1 122.15(14) . .
C6 C1 C2 117.43(13) . .
N1 C1 C2 120.32(14) . .
C3 C2 C1 120.11(14) . .
C3 C2 C20 122.44(14) . .
C1 C2 C20 117.04(13) . .
C2 C3 C4 122.25(14) . .
C2 C3 H3 118.9 . .
C4 C3 H3 118.9 . .
C5 C4 C3 117.49(14) . .
C5 C4 C33 122.84(14) . .
C3 C4 C33 119.60(14) . .
C4 C5 C6 121.69(15) . .
C4 C5 H5 119.2 . .
C6 C5 H5 119.2 . .
C5 C6 C1 120.91(14) . .
C5 C6 C7 121.06(14) . .
C1 C6 C7 117.64(13) . .
C14 C7 C8 115.74(14) . .
C14 C7 C6 114.04(13) . .
C8 C7 C6 108.98(14) . .
C14 C7 H7 105.7 . .
C8 C7 H7 105.7 . .
C6 C7 H7 105.7 . .
C13 C8 C9 117.57(18) . .
C13 C8 C7 119.93(16) . .
C9 C8 C7 122.45(15) . .
C10 C9 C8 120.82(18) . .
C10 C9 H9 119.6 . .
C8 C9 H9 119.6 . .
C11 C10 C9 120.4(2) . .
C11 C10 H10 119.8 . .
C9 C10 H10 119.8 . .
C12 C11 C10 119.5(2) . .
C12 C11 H11 120.3 . .
C10 C11 H11 120.3 . .
C11 C12 C13 120.22(18) . .
C11 C12 H12 119.9 . .
C13 C12 H12 119.9 . .
C12 C13 C8 121.47(18) . .
C12 C13 H13 119.3 . .
C8 C13 H13 119.3 . .
C19 C14 C15 117.91(18) . .
C19 C14 C7 123.80(18) . .
C15 C14 C7 118.25(15) . .
C16 C15 C14 121.46(19) . .
C16 C15 H15 119.3 . .
C14 C15 H15 119.3 . .
C17 C16 C15 119.7(2) . .
C17 C16 H16 120.1 . .
C15 C16 H16 120.1 . .
C18 C17 C16 119.6(2) . .
C18 C17 H17 120.2 . .
C16 C17 H17 120.2 . .
C17 C18 C19 121.1(2) . .
C17 C18 H18 119.5 . .
C19 C18 H18 119.5 . .
C14 C19 C18 120.2(2) . .
C14 C19 H19 119.9 . .
C18 C19 H19 119.9 . .
C2 C20 C21 114.98(13) . .
C2 C20 C27 110.38(13) . .
C21 C20 C27 112.22(14) . .
C2 C20 H20 106.2 . .
C21 C20 H20 106.2 . .
C27 C20 H20 106.2 . .
C26 C21 C22 118.21(16) . .
C26 C21 C20 119.21(16) . .
C22 C21 C20 122.58(16) . .
C21 C22 C23 120.63(18) . .
C21 C22 H22 119.7 . .
C23 C22 H22 119.7 . .
C24 C23 C22 120.39(19) . .
C24 C23 H23 119.8 . .
C22 C23 H23 119.8 . .
C23 C24 C25 119.31(18) . .
C23 C24 H24 120.3 . .
C25 C24 H24 120.3 . .
C24 C25 C26 120.3(2) . .
C24 C25 H25 119.9 . .
C26 C25 H25 119.9 . .
C21 C26 C25 121.17(19) . .
C21 C26 H26 119.4 . .
C25 C26 H26 119.4 . .
C32 C27 C28 117.98(17) . .
C32 C27 C20 122.65(15) . .
C28 C27 C20 119.36(16) . .
C29 C28 C27 120.45(19) . .
C29 C28 H28 119.8 . .
C27 C28 H28 119.8 . .
C30 C29 C28 120.81(19) . .
C30 C29 H29 119.6 . .
C28 C29 H29 119.6 . .
C29 C30 C31 119.52(19) . .
C29 C30 H30 120.2 . .
C31 C30 H30 120.2 . .
C30 C31 C32 119.96(19) . .
C30 C31 H31 120.0 . .
C32 C31 H31 120.0 . .
C31 C32 C27 121.25(18) . .
C31 C32 Mg1 95.42(10) . .
C27 C32 Mg1 83.78(10) . .
C31 C32 H32 119.4 . .
C27 C32 H32 119.4 . .
Mg1 C32 H32 90.8 . .
C35 C33 C34 110.67(17) . .
C35 C33 C4 113.69(15) . .
C34 C33 C4 110.48(15) . .
C35 C33 H33 107.2 . .
C34 C33 H33 107.2 . .
C4 C33 H33 107.2 . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C33 C35 H35A 109.5 . .
C33 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C33 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
Si1 C36 H36A 109.5 . .
Si1 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
Si1 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
Si1 C37 H37A 109.5 . .
Si1 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
Si1 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
Si1 C38 H38A 109.5 . .
Si1 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
Si1 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Si1 N1 1.7188(15) .
Si1 C36 1.8662(19) .
Si1 C38 1.8744(18) .
Si1 C37 1.8810(19) .
Si1 Mg1 3.1894(8) .
Mg1 N1 1.9876(15) .
Mg1 C32 2.7900(17) .
Mg1 Mg1 2.8085(11) 3_675
N1 C1 1.4127(19) .
C1 C6 1.407(2) .
C1 C2 1.422(2) .
C2 C3 1.392(2) .
C2 C20 1.517(2) .
C3 C4 1.395(2) .
C3 H3 0.9500 .
C4 C5 1.391(2) .
C4 C33 1.527(2) .
C5 C6 1.396(2) .
C5 H5 0.9500 .
C6 C7 1.528(2) .
C7 C14 1.518(2) .
C7 C8 1.523(3) .
C7 H7 1.0000 .
C8 C13 1.388(2) .
C8 C9 1.392(3) .
C9 C10 1.390(3) .
C9 H9 0.9500 .
C10 C11 1.378(3) .
C10 H10 0.9500 .
C11 C12 1.371(3) .
C11 H11 0.9500 .
C12 C13 1.387(3) .
C12 H12 0.9500 .
C13 H13 0.9500 .
C14 C19 1.389(2) .
C14 C15 1.395(3) .
C15 C16 1.385(3) .
C15 H15 0.9500 .
C16 C17 1.379(3) .
C16 H16 0.9500 .
C17 C18 1.369(4) .
C17 H17 0.9500 .
C18 C19 1.391(3) .
C18 H18 0.9500 .
C19 H19 0.9500 .
C20 C21 1.524(2) .
C20 C27 1.537(2) .
C20 H20 1.0000 .
C21 C26 1.385(3) .
C21 C22 1.392(3) .
C22 C23 1.394(3) .
C22 H22 0.9500 .
C23 C24 1.378(3) .
C23 H23 0.9500 .
C24 C25 1.383(3) .
C24 H24 0.9500 .
C25 C26 1.386(3) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C27 C32 1.395(2) .
C27 C28 1.396(2) .
C28 C29 1.393(3) .
C28 H28 0.9500 .
C29 C30 1.379(3) .
C29 H29 0.9500 .
C30 C31 1.382(3) .
C30 H30 0.9500 .
C31 C32 1.393(3) .
C31 H31 0.9500 .
C32 H32 0.9500 .
C33 C35 1.522(3) .
C33 C34 1.526(3) .
C33 H33 1.0000 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
