#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:35:38 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178817 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/71/4107155.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_4107155
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            'C72 H74 Ge2 N2 Si2'
_chemical_formula_weight         1168.69
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 118.219(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.5960(8)
_cell_length_b                   9.7591(2)
_cell_length_c                   24.3038(6)
_cell_measurement_temperature    123(2)
_cell_volume                     5976.4(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0282
_diffrn_reflns_av_sigmaI/netI    0.0288
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            19601
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    1.091
_exptl_absorpt_correction_T_max  0.881
_exptl_absorpt_correction_T_min  0.821
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE3 ABSPACK'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_description       block
_exptl_crystal_F_000             2448
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         5844
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0362P)²+8.1138P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0822
_refine_ls_wR_factor_ref         0.0877
_reflns_number_gt                4883
_reflns_number_total             5844
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja209215a_si_003.cif
_cod_data_source_block           compound3
_cod_database_code               4107155
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ge1 Ge 0.23005(2) 0.62067(6) 0.46204(3) 0.02157(14) Uani 0.50 1 d P
Ge1A Ge 0.23425(2) 0.68450(6) 0.45873(3) 0.01932(13) Uani 0.50 1 d PD
Si1 Si 0.12275(2) 0.82614(5) 0.40575(2) 0.01892(12) Uani 1 1 d .
N1 N 0.16017(6) 0.68041(15) 0.41054(7) 0.0168(3) Uani 1 1 d .
C1 C 0.13572(7) 0.56916(18) 0.36707(8) 0.0170(4) Uani 1 1 d .
C2 C 0.10890(7) 0.46454(19) 0.38089(8) 0.0194(4) Uani 1 1 d .
C3 C 0.08694(8) 0.35648(19) 0.33949(9) 0.0226(4) Uani 1 1 d .
H3 H 0.0690 0.2862 0.3491 0.027 Uiso 1 1 calc R
C4 C 0.09027(8) 0.34747(19) 0.28419(9) 0.0235(4) Uani 1 1 d .
C5 C 0.11532(8) 0.45309(19) 0.27051(9) 0.0228(4) Uani 1 1 d .
H5 H 0.1172 0.4496 0.2326 0.027 Uiso 1 1 calc R
C6 C 0.13790(7) 0.56446(18) 0.31028(8) 0.0186(4) Uani 1 1 d .
C7 C 0.06678(10) 0.2274(2) 0.24051(10) 0.0323(5) Uani 1 1 d .
H7A H 0.0395 0.2603 0.1998 0.049 Uiso 1 1 calc R
H7B H 0.0508 0.1636 0.2579 0.049 Uiso 1 1 calc R
H7C H 0.0948 0.1804 0.2355 0.049 Uiso 1 1 calc R
C8 C 0.10345(7) 0.47252(18) 0.44079(8) 0.0193(4) Uani 1 1 d .
H8 H 0.0971 0.5711 0.4463 0.023 Uiso 1 1 calc R
C9 C 0.15371(7) 0.43130(19) 0.49936(8) 0.0194(4) Uani 1 1 d .
C10 C 0.18336(8) 0.3174(2) 0.50094(9) 0.0254(4) Uani 1 1 d .
H10 H 0.1745 0.2689 0.4634 0.030 Uiso 1 1 calc R
C11 C 0.22567(9) 0.2731(2) 0.55643(10) 0.0300(5) Uani 1 1 d .
H11 H 0.2449 0.1933 0.5568 0.036 Uiso 1 1 calc R
C12 C 0.23987(8) 0.3446(2) 0.61100(10) 0.0286(5) Uani 1 1 d .
H12 H 0.2687 0.3143 0.6491 0.034 Uiso 1 1 calc R
C13 C 0.21186(8) 0.4604(2) 0.60989(9) 0.0289(5) Uani 1 1 d .
H13 H 0.2220 0.5112 0.6472 0.035 Uiso 1 1 calc R
C14 C 0.16901(8) 0.5031(2) 0.55474(9) 0.0235(4) Uani 1 1 d .
H14 H 0.1498 0.5825 0.5547 0.028 Uiso 1 1 calc R
C15 C 0.05568(8) 0.39354(19) 0.43649(8) 0.0204(4) Uani 1 1 d .
C16 C 0.05755(8) 0.2523(2) 0.44751(9) 0.0236(4) Uani 1 1 d .
H16 H 0.0894 0.2034 0.4581 0.028 Uiso 1 1 calc R
C17 C 0.01382(9) 0.1827(2) 0.44326(9) 0.0286(5) Uani 1 1 d .
H17 H 0.0157 0.0866 0.4501 0.034 Uiso 1 1 calc R
C18 C -0.03258(9) 0.2521(2) 0.42918(9) 0.0317(5) Uani 1 1 d .
H18 H -0.0625 0.2044 0.4267 0.038 Uiso 1 1 calc R
C19 C -0.03501(9) 0.3914(2) 0.41880(10) 0.0335(5) Uani 1 1 d .
H19 H -0.0667 0.4401 0.4094 0.040 Uiso 1 1 calc R
C20 C 0.00869(8) 0.4612(2) 0.42193(9) 0.0282(5) Uani 1 1 d .
H20 H 0.0062 0.5569 0.4139 0.034 Uiso 1 1 calc R
C21 C 0.16438(7) 0.67818(18) 0.29160(8) 0.0184(4) Uani 1 1 d .
H21 H 0.1694 0.7567 0.3203 0.022 Uiso 1 1 calc R
C22 C 0.21970(8) 0.64155(19) 0.30116(9) 0.0214(4) Uani 1 1 d .
C23 C 0.24546(8) 0.5199(2) 0.32856(10) 0.0292(5) Uani 1 1 d .
H23 H 0.2276 0.4525 0.3398 0.035 Uiso 1 1 calc R
C24 C 0.29702(9) 0.4959(2) 0.33968(12) 0.0385(6) Uani 1 1 d .
H24 H 0.3143 0.4127 0.3589 0.046 Uiso 1 1 calc R
C25 C 0.32326(9) 0.5921(3) 0.32301(12) 0.0427(6) Uani 1 1 d .
H25 H 0.3586 0.5755 0.3308 0.051 Uiso 1 1 calc R
C26 C 0.29796(9) 0.7132(2) 0.29482(12) 0.0384(6) Uani 1 1 d .
H26 H 0.3158 0.7794 0.2828 0.046 Uiso 1 1 calc R
C27 C 0.24676(8) 0.7376(2) 0.28419(10) 0.0296(5) Uani 1 1 d .
H27 H 0.2297 0.8211 0.2650 0.035 Uiso 1 1 calc R
C28 C 0.12867(7) 0.73124(18) 0.22576(8) 0.0186(4) Uani 1 1 d .
C29 C 0.12898(8) 0.6749(2) 0.17339(9) 0.0233(4) Uani 1 1 d .
H29 H 0.1519 0.6002 0.1782 0.028 Uiso 1 1 calc R
C30 C 0.09629(9) 0.7264(2) 0.11426(9) 0.0292(5) Uani 1 1 d .
H30 H 0.0968 0.6864 0.0789 0.035 Uiso 1 1 calc R
C31 C 0.06307(9) 0.8352(2) 0.10642(10) 0.0295(5) Uani 1 1 d .
H31 H 0.0405 0.8696 0.0658 0.035 Uiso 1 1 calc R
C32 C 0.06274(8) 0.8942(2) 0.15799(10) 0.0276(4) Uani 1 1 d .
H32 H 0.0403 0.9702 0.1530 0.033 Uiso 1 1 calc R
C33 C 0.09526(8) 0.84208(19) 0.21695(9) 0.0231(4) Uani 1 1 d .
H33 H 0.0947 0.8829 0.2521 0.028 Uiso 1 1 calc R
C34 C 0.11960(9) 0.8586(2) 0.47987(10) 0.0313(5) Uani 1 1 d .
H34A H 0.0967 0.7899 0.4845 0.047 Uiso 1 1 calc R
H34B H 0.1051 0.9502 0.4785 0.047 Uiso 1 1 calc R
H34C H 0.1554 0.8527 0.5154 0.047 Uiso 1 1 calc R
C35 C 0.05435(8) 0.7990(2) 0.34096(10) 0.0295(5) Uani 1 1 d .
H35A H 0.0561 0.7674 0.3037 0.044 Uiso 1 1 calc R
H35B H 0.0346 0.8854 0.3316 0.044 Uiso 1 1 calc R
H35C H 0.0363 0.7299 0.3534 0.044 Uiso 1 1 calc R
C36 C 0.15187(8) 0.98321(19) 0.39017(10) 0.0271(4) Uani 1 1 d .
H36A H 0.1864 1.0023 0.4262 0.041 Uiso 1 1 calc R
H36B H 0.1281 1.0611 0.3831 0.041 Uiso 1 1 calc R
H36C H 0.1564 0.9687 0.3531 0.041 Uiso 1 1 calc R
H1 H 0.2500(18) 0.536(2) 0.476(2) 0.034(12) Uiso 0.50 1 d PD
H2 H 0.2573(15) 0.714(4) 0.4167(16) 0.023(10) Uiso 0.50 1 d PD
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'
Ge Ge 0.1547 1.8001 '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
_geom_angle_site_symmetry_3
Ge1A Ge1 N1 79.62(10) . .
Ge1A Ge1 Ge1A 49.04(10) . 7_566
N1 Ge1 Ge1A 101.04(5) . 7_566
Ge1A Ge1 H1 139(3) . .
N1 Ge1 H1 139(3) . .
Ge1A Ge1 H1 115(3) 7_566 .
Ge1A Ge1 H2 45.6(12) . .
N1 Ge1 H2 93.7(12) . .
Ge1A Ge1 H2 87.2(12) 7_566 .
H1 Ge1 H2 106(3) . .
Ge1 Ge1A N1 80.55(10) . .
Ge1 Ge1A Ge1A 118.04(11) . 7_566
N1 Ge1A Ge1A 116.11(6) . 7_566
Ge1 Ge1A Ge1 130.96(10) . 7_566
N1 Ge1A Ge1 114.71(5) . 7_566
Ge1A Ge1A Ge1 12.929(19) 7_566 7_566
Ge1 Ge1A H1 25.0(17) . .
N1 Ge1A H1 104.6(17) . .
Ge1A Ge1A H1 111.8(17) 7_566 .
Ge1 Ge1A H1 123.2(17) 7_566 .
Ge1 Ge1A H2 116.3(15) . .
N1 Ge1A H2 108.3(16) . .
Ge1A Ge1A H2 113.2(16) 7_566 .
Ge1 Ge1A H2 103.0(15) 7_566 .
H1 Ge1A H2 101(2) . .
N1 Si1 C35 107.80(9) . .
N1 Si1 C36 111.31(8) . .
C35 Si1 C36 109.66(9) . .
N1 Si1 C34 112.29(8) . .
C35 Si1 C34 109.18(10) . .
C36 Si1 C34 106.57(9) . .
C1 N1 Si1 119.54(12) . .
C1 N1 Ge1A 119.09(11) . .
Si1 N1 Ge1A 119.93(8) . .
C1 N1 Ge1 104.38(11) . .
Si1 N1 Ge1 136.07(9) . .
Ge1A N1 Ge1 19.83(2) . .
C2 C1 C6 119.34(16) . .
C2 C1 N1 120.00(15) . .
C6 C1 N1 120.66(15) . .
C3 C2 C1 119.27(16) . .
C3 C2 C8 120.79(16) . .
C1 C2 C8 119.93(16) . .
C2 C3 C4 122.25(17) . .
C2 C3 H3 118.9 . .
C4 C3 H3 118.9 . .
C5 C4 C3 117.65(17) . .
C5 C4 C7 121.23(17) . .
C3 C4 C7 121.11(17) . .
C4 C5 C6 122.51(17) . .
C4 C5 H5 118.7 . .
C6 C5 H5 118.7 . .
C5 C6 C1 118.90(16) . .
C5 C6 C21 119.50(15) . .
C1 C6 C21 121.60(16) . .
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 C15 110.40(14) . .
C9 C8 C2 113.48(15) . .
C15 C8 C2 113.40(15) . .
C9 C8 H8 106.3 . .
C15 C8 H8 106.3 . .
C2 C8 H8 106.3 . .
C10 C9 C14 117.91(18) . .
C10 C9 C8 122.12(16) . .
C14 C9 C8 119.82(17) . .
C9 C10 C11 121.12(18) . .
C9 C10 H10 119.4 . .
C11 C10 H10 119.4 . .
C12 C11 C10 120.11(19) . .
C12 C11 H11 119.9 . .
C10 C11 H11 119.9 . .
C13 C12 C11 119.5(2) . .
C13 C12 H12 120.3 . .
C11 C12 H12 120.3 . .
C12 C13 C14 120.37(19) . .
C12 C13 H13 119.8 . .
C14 C13 H13 119.8 . .
C13 C14 C9 120.95(19) . .
C13 C14 H14 119.5 . .
C9 C14 H14 119.5 . .
C20 C15 C16 117.57(18) . .
C20 C15 C8 120.33(17) . .
C16 C15 C8 122.09(17) . .
C17 C16 C15 121.17(19) . .
C17 C16 H16 119.4 . .
C15 C16 H16 119.4 . .
C18 C17 C16 120.4(2) . .
C18 C17 H17 119.8 . .
C16 C17 H17 119.8 . .
C19 C18 C17 119.2(2) . .
C19 C18 H18 120.4 . .
C17 C18 H18 120.4 . .
C18 C19 C20 120.4(2) . .
C18 C19 H19 119.8 . .
C20 C19 H19 119.8 . .
C15 C20 C19 121.2(2) . .
C15 C20 H20 119.4 . .
C19 C20 H20 119.4 . .
C28 C21 C6 112.23(15) . .
C28 C21 C22 111.73(14) . .
C6 C21 C22 114.04(15) . .
C28 C21 H21 106.0 . .
C6 C21 H21 106.0 . .
C22 C21 H21 106.0 . .
C23 C22 C27 118.24(19) . .
C23 C22 C21 123.26(17) . .
C27 C22 C21 118.44(17) . .
C24 C23 C22 120.8(2) . .
C24 C23 H23 119.6 . .
C22 C23 H23 119.6 . .
C25 C24 C23 120.3(2) . .
C25 C24 H24 119.9 . .
C23 C24 H24 119.9 . .
C24 C25 C26 119.8(2) . .
C24 C25 H25 120.1 . .
C26 C25 H25 120.1 . .
C27 C26 C25 119.9(2) . .
C27 C26 H26 120.0 . .
C25 C26 H26 120.0 . .
C26 C27 C22 121.0(2) . .
C26 C27 H27 119.5 . .
C22 C27 H27 119.5 . .
C29 C28 C33 117.88(17) . .
C29 C28 C21 122.37(17) . .
C33 C28 C21 119.74(16) . .
C30 C29 C28 120.85(19) . .
C30 C29 H29 119.6 . .
C28 C29 H29 119.6 . .
C31 C30 C29 120.40(19) . .
C31 C30 H30 119.8 . .
C29 C30 H30 119.8 . .
C30 C31 C32 119.71(19) . .
C30 C31 H31 120.1 . .
C32 C31 H31 120.1 . .
C31 C32 C33 119.72(19) . .
C31 C32 H32 120.1 . .
C33 C32 H32 120.1 . .
C32 C33 C28 121.43(18) . .
C32 C33 H33 119.3 . .
C28 C33 H33 119.3 . .
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 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ge1 Ge1A 0.6466(5) .
Ge1 N1 1.8802(16) .
Ge1 Ge1A 2.5507(8) 7_566
Ge1 H1 0.97(2) .
Ge1 H2 1.86(2) .
Ge1A N1 1.8748(16) .
Ge1A Ge1A 2.1821(11) 7_566
Ge1A Ge1 2.5507(8) 7_566
Ge1A H1 1.515(19) .
Ge1A H2 1.482(18) .
Si1 N1 1.7502(15) .
Si1 C35 1.861(2) .
Si1 C36 1.867(2) .
Si1 C34 1.873(2) .
N1 C1 1.444(2) .
C1 C2 1.410(3) .
C1 C6 1.412(2) .
C2 C3 1.386(3) .
C2 C8 1.538(2) .
C3 C4 1.394(3) .
C3 H3 0.9500 .
C4 C5 1.383(3) .
C4 C7 1.509(3) .
C5 C6 1.394(3) .
C5 H5 0.9500 .
C6 C21 1.528(3) .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 C9 1.523(3) .
C8 C15 1.529(3) .
C8 H8 1.0000 .
C9 C10 1.388(3) .
C9 C14 1.392(3) .
C10 C11 1.388(3) .
C10 H10 0.9500 .
C11 C12 1.379(3) .
C11 H11 0.9500 .
C12 C13 1.378(3) .
C12 H12 0.9500 .
C13 C14 1.385(3) .
C13 H13 0.9500 .
C14 H14 0.9500 .
C15 C20 1.384(3) .
C15 C16 1.400(3) .
C16 C17 1.383(3) .
C16 H16 0.9500 .
C17 C18 1.381(3) .
C17 H17 0.9500 .
C18 C19 1.378(3) .
C18 H18 0.9500 .
C19 C20 1.393(3) .
C19 H19 0.9500 .
C20 H20 0.9500 .
C21 C28 1.525(3) .
C21 C22 1.529(3) .
C21 H21 1.0000 .
C22 C23 1.390(3) .
C22 C27 1.396(3) .
C23 C24 1.388(3) .
C23 H23 0.9500 .
C24 C25 1.377(3) .
C24 H24 0.9500 .
C25 C26 1.386(4) .
C25 H25 0.9500 .
C26 C27 1.382(3) .
C26 H26 0.9500 .
C27 H27 0.9500 .
C28 C29 1.390(3) .
C28 C33 1.391(3) .
C29 C30 1.386(3) .
C29 H29 0.9500 .
C30 C31 1.377(3) .
C30 H30 0.9500 .
C31 C32 1.383(3) .
C31 H31 0.9500 .
C32 C33 1.384(3) .
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 .
