#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:35:38 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178817 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/71/4107157.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_4107157
loop_
_publ_author_name
'Jiaye Li'
'Christian Schenk'
'Catharina Goedecke'
'Gernot Frenking'
'Cameron Jones'
_publ_section_title
;
 A Digermyne with a Ge-Ge Single Bond That Activates Dihydrogen in the
 Solid State
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              18622
_journal_page_last               18625
_journal_paper_doi               10.1021/ja209215a
_journal_volume                  133
_journal_year                    2011
_chemical_formula_sum            'C76 H86 Ge2 N2 O2 Si2'
_chemical_formula_weight         1260.83
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_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                117.252(4)
_cell_angle_beta                 99.217(3)
_cell_angle_gamma                99.726(3)
_cell_formula_units_Z            1
_cell_length_a                   10.8260(4)
_cell_length_b                   13.3018(5)
_cell_length_c                   13.9126(5)
_cell_measurement_temperature    123(2)
_cell_volume                     1689.77(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Oxford Gemini Ultra'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_av_sigmaI/netI    0.1296
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10506
_diffrn_reflns_theta_full        25.30
_diffrn_reflns_theta_max         25.30
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    0.971
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_correction_T_min  0.930
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE3 ABSPACK'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.589
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         6084
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.1041
_refine_ls_R_factor_gt           0.0582
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0210P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0888
_refine_ls_wR_factor_ref         0.1045
_reflns_number_gt                4027
_reflns_number_total             6084
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja209215a_si_005.cif
_cod_data_source_block           compound1S
_cod_original_cell_volume        1689.77(11)
_cod_database_code               4107157
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
Ge1 Ge 0.55761(4) 0.52636(4) 0.09468(3) 0.02367(14) Uani 1 1 d D . .
Si1 Si 0.47900(10) 0.76308(11) 0.22060(9) 0.0256(3) Uani 1 1 d . . .
O1 O 0.4474(6) 0.4384(6) 0.1226(5) 0.0511(18) Uani 0.50 1 d P A 1
H3A H 0.4740 0.4545 0.1895 0.061 Uiso 0.50 1 calc PR A 1
O2 O 0.9865(11) 0.5281(8) 0.5115(11) 0.053(3) Uani 0.50 1 d PD B -1
N1 N 0.5973(3) 0.6860(3) 0.1998(2) 0.0201(8) Uani 1 1 d D A .
C1 C 0.7330(3) 0.7401(3) 0.2622(3) 0.0189(9) Uani 1 1 d . . .
C2 C 0.8236(3) 0.7771(3) 0.2149(3) 0.0220(10) Uani 1 1 d . A .
C3 C 0.9549(3) 0.8268(4) 0.2767(3) 0.0237(10) Uani 1 1 d . . .
H3 H 1.0167 0.8504 0.2444 0.028 Uiso 1 1 calc R A .
C4 C 0.9970(3) 0.8424(4) 0.3823(3) 0.0243(10) Uani 1 1 d . A .
C5 C 0.9063(3) 0.8058(4) 0.4269(3) 0.0242(10) Uani 1 1 d . . .
H5 H 0.9347 0.8161 0.4999 0.029 Uiso 1 1 calc R A .
C6 C 0.7749(3) 0.7543(3) 0.3695(3) 0.0204(9) Uani 1 1 d . A .
C7 C 1.1394(3) 0.8996(4) 0.4481(3) 0.0308(11) Uani 1 1 d . . .
H7A H 1.1473 0.9711 0.5182 0.046 Uiso 1 1 calc R A .
H7B H 1.1886 0.9198 0.4031 0.046 Uiso 1 1 calc R . .
H7C H 1.1743 0.8446 0.4654 0.046 Uiso 1 1 calc R . .
C8 C 0.7836(3) 0.7676(4) 0.1006(3) 0.0225(10) Uani 1 1 d . . .
H8 H 0.7010 0.7024 0.0576 0.027 Uiso 1 1 calc R A .
C9 C 0.7524(4) 0.8770(4) 0.1068(3) 0.0255(10) Uani 1 1 d . A .
C10 C 0.6806(4) 0.8685(4) 0.0086(3) 0.0304(11) Uani 1 1 d . . .
H10 H 0.6537 0.7951 -0.0593 0.036 Uiso 1 1 calc R A .
C11 C 0.6484(4) 0.9638(4) 0.0085(4) 0.0348(11) Uani 1 1 d . A .
H11 H 0.5993 0.9555 -0.0590 0.042 Uiso 1 1 calc R . .
C12 C 0.6867(4) 1.0714(4) 0.1058(4) 0.0374(12) Uani 1 1 d . . .
H12 H 0.6641 1.1375 0.1059 0.045 Uiso 1 1 calc R A .
C13 C 0.7582(4) 1.0819(4) 0.2029(4) 0.0406(12) Uani 1 1 d . A .
H13 H 0.7856 1.1559 0.2703 0.049 Uiso 1 1 calc R . .
C14 C 0.7903(4) 0.9863(4) 0.2032(3) 0.0326(11) Uani 1 1 d . . .
H14 H 0.8396 0.9954 0.2710 0.039 Uiso 1 1 calc R A .
C15 C 0.8826(4) 0.7311(4) 0.0340(3) 0.0264(10) Uani 1 1 d . A .
C16 C 0.9691(4) 0.8103(4) 0.0210(3) 0.0381(12) Uani 1 1 d . . .
H16 H 0.9668 0.8900 0.0530 0.046 Uiso 1 1 calc R A .
C17 C 1.0592(4) 0.7735(6) -0.0387(4) 0.0511(15) Uani 1 1 d . A .
H17 H 1.1193 0.8287 -0.0462 0.061 Uiso 1 1 calc R . .
C18 C 1.0624(4) 0.6590(6) -0.0865(4) 0.0519(16) Uani 1 1 d . . .
H18 H 1.1243 0.6349 -0.1273 0.062 Uiso 1 1 calc R A .
C19 C 0.9763(4) 0.5784(5) -0.0760(4) 0.0504(14) Uani 1 1 d . A .
H19 H 0.9774 0.4983 -0.1096 0.061 Uiso 1 1 calc R . .
C20 C 0.8876(4) 0.6169(5) -0.0150(4) 0.0413(13) Uani 1 1 d . . .
H20 H 0.8282 0.5616 -0.0071 0.050 Uiso 1 1 calc R A .
C21 C 0.6791(4) 0.7095(4) 0.4201(3) 0.0248(10) Uani 1 1 d . . .
H21 H 0.5964 0.7278 0.3992 0.030 Uiso 1 1 calc R A .
C22 C 0.7214(4) 0.7725(4) 0.5485(3) 0.0240(10) Uani 1 1 d . A .
C23 C 0.8109(4) 0.7415(4) 0.6048(3) 0.0398(13) Uani 1 1 d . . .
H23 H 0.8456 0.6792 0.5627 0.048 Uiso 1 1 calc R A .
C24 C 0.8512(5) 0.7989(5) 0.7212(4) 0.0550(16) Uani 1 1 d . A .
H24 H 0.9140 0.7772 0.7583 0.066 Uiso 1 1 calc R . .
C25 C 0.7992(6) 0.8882(5) 0.7826(4) 0.066(2) Uani 1 1 d . . .
H25 H 0.8258 0.9281 0.8623 0.079 Uiso 1 1 calc R A .
C26 C 0.7095(6) 0.9187(5) 0.7283(4) 0.0651(18) Uani 1 1 d . A .
H26 H 0.6732 0.9798 0.7702 0.078 Uiso 1 1 calc R . .
C27 C 0.6711(5) 0.8604(4) 0.6113(4) 0.0444(13) Uani 1 1 d . . .
H27 H 0.6084 0.8824 0.5745 0.053 Uiso 1 1 calc R A .
C28 C 0.6444(4) 0.5770(4) 0.3722(3) 0.0250(10) Uani 1 1 d . A .
C29 C 0.7261(4) 0.5094(4) 0.3237(3) 0.0302(11) Uani 1 1 d . . .
H29 H 0.8053 0.5459 0.3173 0.036 Uiso 1 1 calc R A .
C30 C 0.6927(5) 0.3906(4) 0.2852(4) 0.0434(13) Uani 1 1 d . A .
H30 H 0.7497 0.3459 0.2532 0.052 Uiso 1 1 calc R . .
C31 C 0.5770(5) 0.3348(4) 0.2924(4) 0.0505(14) Uani 1 1 d . . .
H31 H 0.5542 0.2524 0.2648 0.061 Uiso 1 1 calc R A .
C32 C 0.4957(5) 0.4003(5) 0.3398(4) 0.0496(14) Uani 1 1 d . A .
H32 H 0.4162 0.3632 0.3455 0.059 Uiso 1 1 calc R . .
C33 C 0.5294(4) 0.5200(4) 0.3793(3) 0.0381(12) Uani 1 1 d . . .
H33 H 0.4725 0.5644 0.4121 0.046 Uiso 1 1 calc R A .
C34 C 0.3415(4) 0.6831(4) 0.2469(4) 0.0473(13) Uani 1 1 d . A .
H34A H 0.3152 0.5995 0.1897 0.071 Uiso 1 1 calc R . .
H34B H 0.2676 0.7161 0.2434 0.071 Uiso 1 1 calc R . .
H34C H 0.3693 0.6916 0.3215 0.071 Uiso 1 1 calc R . .
C35 C 0.5505(4) 0.9137(4) 0.3431(3) 0.0323(11) Uani 1 1 d . A .
H35A H 0.5933 0.9091 0.4080 0.048 Uiso 1 1 calc R . .
H35B H 0.4814 0.9525 0.3608 0.048 Uiso 1 1 calc R . .
H35C H 0.6146 0.9591 0.3250 0.048 Uiso 1 1 calc R . .
C36 C 0.4110(4) 0.7780(4) 0.0975(3) 0.0426(13) Uani 1 1 d . A .
H36A H 0.4766 0.8340 0.0917 0.064 Uiso 1 1 calc R . .
H36B H 0.3337 0.8067 0.1072 0.064 Uiso 1 1 calc R . .
H36C H 0.3869 0.7012 0.0288 0.064 Uiso 1 1 calc R . .
C37 C 0.8333(13) 0.4492(14) 0.5833(11) 0.081(4) Uani 0.50 1 d PD B -1
H37A H 0.8731 0.5251 0.6523 0.122 Uiso 0.50 1 calc PR B -1
H37B H 0.8130 0.3871 0.6024 0.122 Uiso 0.50 1 calc PR B -1
H37C H 0.7531 0.4521 0.5418 0.122 Uiso 0.50 1 calc PR B -1
C38 C 0.9268(11) 0.4235(12) 0.5115(11) 0.047(4) Uani 0.50 1 d PD B -1
H38A H 0.9945 0.3957 0.5413 0.056 Uiso 0.50 1 calc PR B -1
H38B H 0.8797 0.3607 0.4337 0.056 Uiso 0.50 1 calc PR B -1
C39 C 1.0666(11) 0.5067(11) 0.4357(11) 0.050(4) Uani 0.50 1 d PD B -1
H39A H 1.0139 0.4449 0.3592 0.060 Uiso 0.50 1 calc PR B -1
H39B H 1.1378 0.4778 0.4590 0.060 Uiso 0.50 1 calc PR B -1
C40 C 1.1239(12) 0.6165(11) 0.4336(13) 0.065(4) Uani 0.50 1 d PD B -1
H40A H 1.0537 0.6456 0.4112 0.098 Uiso 0.50 1 calc PR B -1
H40B H 1.1765 0.5988 0.3798 0.098 Uiso 0.50 1 calc PR B -1
H40C H 1.1791 0.6767 0.5086 0.098 Uiso 0.50 1 calc PR B -1
H2A H 0.510(5) 0.4647(11) 0.150(2) 0.098 Uiso 0.50 1 d PD C 2
H1A H 0.682(2) 0.499(4) 0.093(4) 0.098 Uiso 1 1 d D . .
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'
Ge Ge 0.1547 1.8001 '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'
Si Si 0.0817 0.0704 '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
O1 Ge1 N1 112.8(2) . .
O1 Ge1 Ge1 101.1(2) . 2_665
N1 Ge1 Ge1 114.36(10) . 2_665
O1 Ge1 H2A 21.7(19) . .
N1 Ge1 H2A 105.5(6) . .
Ge1 Ge1 H2A 121.7(16) 2_665 .
O1 Ge1 H1A 114.2(19) . .
N1 Ge1 H1A 106(2) . .
Ge1 Ge1 H1A 109.0(18) 2_665 .
H2A Ge1 H1A 98.5(7) . .
N1 Si1 C35 109.85(17) . .
N1 Si1 C36 113.15(16) . .
C35 Si1 C36 107.4(2) . .
N1 Si1 C34 108.97(19) . .
C35 Si1 C34 109.63(19) . .
C36 Si1 C34 107.7(2) . .
Ge1 O1 H3A 109.5 . .
Ge1 O1 H2A 53.5(15) . .
H3A O1 H2A 59.9 . .
C39 O2 C38 112.2(6) . .
C1 N1 Si1 123.1(2) . .
C1 N1 Ge1 114.6(2) . .
Si1 N1 Ge1 122.32(16) . .
C6 C1 C2 119.8(3) . .
C6 C1 N1 120.0(3) . .
C2 C1 N1 120.1(3) . .
C3 C2 C1 118.6(3) . .
C3 C2 C8 119.0(3) . .
C1 C2 C8 122.3(3) . .
C4 C3 C2 122.1(3) . .
C4 C3 H3 118.9 . .
C2 C3 H3 118.9 . .
C3 C4 C5 118.1(3) . .
C3 C4 C7 120.7(3) . .
C5 C4 C7 121.2(3) . .
C4 C5 C6 122.8(3) . .
C4 C5 H5 118.6 . .
C6 C5 H5 118.6 . .
C5 C6 C1 118.5(3) . .
C5 C6 C21 120.8(3) . .
C1 C6 C21 120.6(3) . .
C4 C7 H7A 109.5 . .
C4 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C4 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C9 C8 C2 113.2(3) . .
C9 C8 C15 112.0(3) . .
C2 C8 C15 111.8(3) . .
C9 C8 H8 106.4 . .
C2 C8 H8 106.4 . .
C15 C8 H8 106.4 . .
C14 C9 C10 116.9(4) . .
C14 C9 C8 124.5(4) . .
C10 C9 C8 118.5(4) . .
C11 C10 C9 121.5(4) . .
C11 C10 H10 119.2 . .
C9 C10 H10 119.2 . .
C10 C11 C12 120.4(4) . .
C10 C11 H11 119.8 . .
C12 C11 H11 119.8 . .
C11 C12 C13 119.0(5) . .
C11 C12 H12 120.5 . .
C13 C12 H12 120.5 . .
C14 C13 C12 120.6(4) . .
C14 C13 H13 119.7 . .
C12 C13 H13 119.7 . .
C13 C14 C9 121.5(4) . .
C13 C14 H14 119.3 . .
C9 C14 H14 119.3 . .
C20 C15 C16 118.1(4) . .
C20 C15 C8 119.8(4) . .
C16 C15 C8 122.1(4) . .
C15 C16 C17 120.1(5) . .
C15 C16 H16 119.9 . .
C17 C16 H16 119.9 . .
C18 C17 C16 120.6(5) . .
C18 C17 H17 119.7 . .
C16 C17 H17 119.7 . .
C17 C18 C19 120.3(4) . .
C17 C18 H18 119.9 . .
C19 C18 H18 119.9 . .
C18 C19 C20 118.4(5) . .
C18 C19 H19 120.8 . .
C20 C19 H19 120.8 . .
C15 C20 C19 122.5(4) . .
C15 C20 H20 118.7 . .
C19 C20 H20 118.7 . .
C28 C21 C6 113.9(3) . .
C28 C21 C22 110.0(3) . .
C6 C21 C22 113.7(3) . .
C28 C21 H21 106.2 . .
C6 C21 H21 106.2 . .
C22 C21 H21 106.2 . .
C27 C22 C23 117.7(4) . .
C27 C22 C21 121.1(4) . .
C23 C22 C21 121.2(4) . .
C22 C23 C24 121.7(5) . .
C22 C23 H23 119.1 . .
C24 C23 H23 119.1 . .
C25 C24 C23 119.2(5) . .
C25 C24 H24 120.4 . .
C23 C24 H24 120.4 . .
C26 C25 C24 119.8(5) . .
C26 C25 H25 120.1 . .
C24 C25 H25 120.1 . .
C25 C26 C27 120.0(5) . .
C25 C26 H26 120.0 . .
C27 C26 H26 120.0 . .
C22 C27 C26 121.6(5) . .
C22 C27 H27 119.2 . .
C26 C27 H27 119.2 . .
C33 C28 C29 117.9(4) . .
C33 C28 C21 119.5(4) . .
C29 C28 C21 122.6(3) . .
C30 C29 C28 120.5(4) . .
C30 C29 H29 119.8 . .
C28 C29 H29 119.8 . .
C29 C30 C31 121.0(4) . .
C29 C30 H30 119.5 . .
C31 C30 H30 119.5 . .
C32 C31 C30 119.1(5) . .
C32 C31 H31 120.4 . .
C30 C31 H31 120.4 . .
C31 C32 C33 120.0(4) . .
C31 C32 H32 120.0 . .
C33 C32 H32 120.0 . .
C32 C33 C28 121.6(4) . .
C32 C33 H33 119.2 . .
C28 C33 H33 119.2 . .
Si1 C34 H34A 109.5 . .
Si1 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
Si1 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 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 H36B 109.5 . .
H36A C36 H36B 109.5 . .
Si1 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
O2 C38 C37 109.4(13) . .
O2 C38 H38A 109.8 . .
C37 C38 H38A 109.8 . .
O2 C38 H38B 109.8 . .
C37 C38 H38B 109.8 . .
H38A C38 H38B 108.2 . .
O2 C39 C40 111.2(13) . .
O2 C39 H39A 109.4 . .
C40 C39 H39A 109.4 . .
O2 C39 H39B 109.4 . .
C40 C39 H39B 109.4 . .
H39A C39 H39B 108.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ge1 O1 1.742(6) .
Ge1 N1 1.865(3) .
Ge1 Ge1 2.4389(8) 2_665
Ge1 H2A 1.448(8) .
Ge1 H1A 1.456(8) .
Si1 N1 1.752(3) .
Si1 C35 1.856(4) .
Si1 C36 1.863(4) .
Si1 C34 1.866(4) .
O1 H3A 0.8400 .
O1 H2A 0.67(5) .
O2 C39 1.430(7) .
O2 C38 1.432(7) .
N1 C1 1.446(4) .
C1 C6 1.402(5) .
C1 C2 1.407(5) .
C2 C3 1.403(5) .
C2 C8 1.519(5) .
C3 C4 1.372(5) .
C3 H3 0.9500 .
C4 C5 1.377(5) .
C4 C7 1.520(5) .
C5 C6 1.392(5) .
C5 H5 0.9500 .
C6 C21 1.527(5) .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 C9 1.516(6) .
C8 C15 1.525(5) .
C8 H8 1.0000 .
C9 C14 1.385(6) .
C9 C10 1.404(5) .
C10 C11 1.370(6) .
C10 H10 0.9500 .
C11 C12 1.378(6) .
C11 H11 0.9500 .
C12 C13 1.379(6) .
C12 H12 0.9500 .
C13 C14 1.376(6) .
C13 H13 0.9500 .
C14 H14 0.9500 .
C15 C20 1.366(6) .
C15 C16 1.383(6) .
C16 C17 1.389(6) .
C16 H16 0.9500 .
C17 C18 1.364(7) .
C17 H17 0.9500 .
C18 C19 1.375(7) .
C18 H18 0.9500 .
C19 C20 1.390(6) .
C19 H19 0.9500 .
C20 H20 0.9500 .
C21 C28 1.521(6) .
C21 C22 1.531(5) .
C21 H21 1.0000 .
C22 C27 1.363(6) .
C22 C23 1.382(6) .
C23 C24 1.387(6) .
C23 H23 0.9500 .
C24 C25 1.381(8) .
C24 H24 0.9500 .
C25 C26 1.363(8) .
C25 H25 0.9500 .
C26 C27 1.393(6) .
C26 H26 0.9500 .
C27 H27 0.9500 .
C28 C33 1.387(5) .
C28 C29 1.396(6) .
C29 C30 1.373(6) .
C29 H29 0.9500 .
C30 C31 1.387(6) .
C30 H30 0.9500 .
C31 C32 1.374(6) .
C31 H31 0.9500 .
C32 C33 1.382(6) .
C32 H32 0.9500 .
C33 H33 0.9500 .
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 C38 1.506(7) .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 C40 1.502(7) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
