#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:35:38 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178817 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/71/4107156.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_4107156
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            'C80 H96 Ge2 N2 O2 Si2'
_chemical_formula_weight         1318.95
_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                113.957(4)
_cell_angle_beta                 112.224(4)
_cell_angle_gamma                92.658(4)
_cell_formula_units_Z            1
_cell_length_a                   11.1415(5)
_cell_length_b                   13.5993(6)
_cell_length_c                   14.7247(5)
_cell_measurement_temperature    123(2)
_cell_volume                     1833.89(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0560
_diffrn_reflns_av_sigmaI/netI    0.0919
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11784
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    0.898
_exptl_absorpt_correction_T_max  0.933
_exptl_absorpt_correction_T_min  0.859
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE3 ABSPACK'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_description       block
_exptl_crystal_F_000             698
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.569
_refine_diff_density_min         -1.044
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     458
_refine_ls_number_reflns         6596
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1035
_refine_ls_R_factor_gt           0.0718
_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)+(0.0869P)²+2.7977P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1657
_refine_ls_wR_factor_ref         0.1873
_reflns_number_gt                4856
_reflns_number_total             6596
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja209215a_si_004.cif
_cod_data_source_block           compound4
_cod_original_cell_volume        1833.89(13)
_cod_database_code               4107156
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 0.03575(5) 0.95144(5) 0.05566(4) 0.0294(2) Uani 1 1 d D . .
Si1 Si -0.24898(12) 0.88840(11) 0.04237(10) 0.0241(3) Uani 1 1 d . . .
O1 O -0.4856(10) 0.5773(9) 0.1550(9) 0.084(3) Uani 0.50 1 d PD A -1
O2 O 0.4721(13) 0.9453(9) 0.4392(10) 0.111(5) Uani 0.50 1 d PD B -1
N1 N -0.0768(4) 0.9407(3) 0.1199(3) 0.0223(8) Uani 1 1 d . . .
C1 C -0.0089(4) 0.9714(4) 0.2361(4) 0.0210(10) Uani 1 1 d . . .
C2 C 0.0280(4) 0.8910(4) 0.2719(4) 0.0212(10) Uani 1 1 d . . .
C3 C 0.0987(4) 0.9233(4) 0.3840(4) 0.0235(10) Uani 1 1 d . . .
H3 H 0.1224 0.8682 0.4070 0.028 Uiso 1 1 calc R . .
C4 C 0.1358(4) 1.0321(4) 0.4631(4) 0.0230(10) Uani 1 1 d . . .
C5 C 0.0988(4) 1.1110(4) 0.4272(4) 0.0238(10) Uani 1 1 d . . .
H5 H 0.1228 1.1865 0.4803 0.029 Uiso 1 1 calc R . .
C6 C 0.0278(4) 1.0829(4) 0.3158(4) 0.0198(10) Uani 1 1 d . . .
C7 C 0.2124(5) 1.0647(4) 0.5839(4) 0.0271(11) Uani 1 1 d . . .
H7A H 0.1521 1.0448 0.6111 0.041 Uiso 1 1 calc R . .
H7B H 0.2505 1.1448 0.6249 0.041 Uiso 1 1 calc R . .
H7C H 0.2844 1.0257 0.5942 0.041 Uiso 1 1 calc R . .
C8 C -0.0034(5) 0.7697(4) 0.1874(4) 0.0262(11) Uani 1 1 d . . .
H8 H -0.0925 0.7555 0.1260 0.031 Uiso 1 1 calc R . .
C9 C -0.0196(5) 0.6882(4) 0.2320(4) 0.0266(11) Uani 1 1 d . . .
C10 C 0.0843(6) 0.6430(5) 0.2728(5) 0.0448(15) Uani 1 1 d . . .
H10 H 0.1673 0.6617 0.2725 0.054 Uiso 1 1 calc R . .
C11 C 0.0678(6) 0.5703(5) 0.3143(6) 0.0521(17) Uani 1 1 d . . .
H11 H 0.1395 0.5395 0.3419 0.063 Uiso 1 1 calc R . .
C12 C -0.0509(6) 0.5432(5) 0.3156(5) 0.0419(14) Uani 1 1 d . . .
H12 H -0.0618 0.4939 0.3442 0.050 Uiso 1 1 calc R . .
C13 C -0.1535(6) 0.5872(4) 0.2755(5) 0.0398(13) Uani 1 1 d . . .
H13 H -0.2362 0.5685 0.2764 0.048 Uiso 1 1 calc R . .
C14 C -0.1384(5) 0.6592(4) 0.2333(4) 0.0325(12) Uani 1 1 d . . .
H14 H -0.2112 0.6887 0.2049 0.039 Uiso 1 1 calc R . .
C15 C 0.0940(5) 0.7454(4) 0.1352(4) 0.0294(11) Uani 1 1 d . . .
C16 C 0.0549(7) 0.6559(5) 0.0331(5) 0.0458(14) Uani 1 1 d . . .
H16 H -0.0326 0.6100 -0.0044 0.055 Uiso 1 1 calc R . .
C17 C 0.1424(8) 0.6319(6) -0.0157(6) 0.0597(19) Uani 1 1 d . . .
H17 H 0.1146 0.5696 -0.0857 0.072 Uiso 1 1 calc R . .
C18 C 0.2699(7) 0.6990(6) 0.0379(6) 0.0581(19) Uani 1 1 d . . .
H18 H 0.3291 0.6840 0.0041 0.070 Uiso 1 1 calc R . .
C19 C 0.3102(6) 0.7879(6) 0.1408(5) 0.0491(16) Uani 1 1 d . . .
H19 H 0.3977 0.8339 0.1782 0.059 Uiso 1 1 calc R . .
C20 C 0.2236(5) 0.8100(5) 0.1895(4) 0.0346(12) Uani 1 1 d . . .
H20 H 0.2530 0.8702 0.2611 0.041 Uiso 1 1 calc R . .
C21 C -0.0099(4) 1.1738(4) 0.2825(4) 0.0222(10) Uani 1 1 d . . .
H21 H -0.0251 1.1447 0.2039 0.027 Uiso 1 1 calc R . .
C22 C 0.1036(4) 1.2776(4) 0.3492(4) 0.0236(10) Uani 1 1 d . . .
C23 C 0.2036(5) 1.2843(4) 0.3162(5) 0.0357(12) Uani 1 1 d . . .
H23 H 0.1998 1.2244 0.2519 0.043 Uiso 1 1 calc R . .
C24 C 0.3089(5) 1.3767(5) 0.3755(5) 0.0424(14) Uani 1 1 d . . .
H24 H 0.3760 1.3801 0.3512 0.051 Uiso 1 1 calc R . .
C25 C 0.3166(5) 1.4634(5) 0.4695(5) 0.0379(13) Uani 1 1 d . . .
H25 H 0.3896 1.5263 0.5109 0.045 Uiso 1 1 calc R . .
C26 C 0.2180(5) 1.4586(5) 0.5031(4) 0.0354(12) Uani 1 1 d . . .
H26 H 0.2228 1.5185 0.5678 0.043 Uiso 1 1 calc R . .
C27 C 0.1115(5) 1.3667(4) 0.4429(4) 0.0283(11) Uani 1 1 d . . .
H27 H 0.0431 1.3648 0.4662 0.034 Uiso 1 1 calc R . .
C28 C -0.1401(4) 1.2018(4) 0.2866(4) 0.0236(10) Uani 1 1 d . . .
C29 C -0.1854(5) 1.1888(4) 0.3573(4) 0.0335(12) Uani 1 1 d . . .
H29 H -0.1355 1.1605 0.4053 0.040 Uiso 1 1 calc R . .
C30 C -0.3035(5) 1.2169(5) 0.3591(5) 0.0409(13) Uani 1 1 d . . .
H30 H -0.3334 1.2079 0.4084 0.049 Uiso 1 1 calc R . .
C31 C -0.3769(5) 1.2575(5) 0.2894(5) 0.0419(14) Uani 1 1 d . . .
H31 H -0.4581 1.2755 0.2898 0.050 Uiso 1 1 calc R . .
C32 C -0.3325(5) 1.2719(5) 0.2195(5) 0.0398(13) Uani 1 1 d . . .
H32 H -0.3824 1.3008 0.1720 0.048 Uiso 1 1 calc R . .
C33 C -0.2146(5) 1.2443(4) 0.2181(4) 0.0325(12) Uani 1 1 d . . .
H33 H -0.1845 1.2546 0.1695 0.039 Uiso 1 1 calc R . .
C34 C -0.3299(5) 0.9745(5) -0.0236(5) 0.0379(13) Uani 1 1 d . . .
H34A H -0.3069 1.0515 0.0330 0.057 Uiso 1 1 calc R . .
H34B H -0.4269 0.9461 -0.0601 0.057 Uiso 1 1 calc R . .
H34C H -0.2983 0.9712 -0.0782 0.057 Uiso 1 1 calc R . .
C35 C -0.2820(5) 0.7468(5) -0.0713(5) 0.0451(14) Uani 1 1 d . . .
H35A H -0.2212 0.7470 -0.1050 0.068 Uiso 1 1 calc R . .
H35B H -0.3745 0.7255 -0.1272 0.068 Uiso 1 1 calc R . .
H35C H -0.2676 0.6937 -0.0412 0.068 Uiso 1 1 calc R . .
C36 C -0.3275(5) 0.8828(5) 0.1318(4) 0.0322(12) Uani 1 1 d . . .
H36A H -0.2882 0.8364 0.1660 0.048 Uiso 1 1 calc R . .
H36B H -0.4237 0.8513 0.0871 0.048 Uiso 1 1 calc R . .
H36C H -0.3119 0.9578 0.1895 0.048 Uiso 1 1 calc R . .
C37 C -0.5014(14) 0.6614(11) 0.3360(9) 0.069(4) Uani 0.50 1 d PD A -1
H37A H -0.4080 0.6701 0.3840 0.104 Uiso 0.50 1 calc PR A -1
H37B H -0.5581 0.6502 0.3698 0.104 Uiso 0.50 1 calc PR A -1
H37C H -0.5114 0.7281 0.3262 0.104 Uiso 0.50 1 calc PR A -1
C38 C -0.5428(16) 0.5618(11) 0.2246(11) 0.094(6) Uani 0.50 1 d PD A -1
H38A H -0.5163 0.4981 0.2368 0.113 Uiso 0.50 1 calc PR A -1
H38B H -0.6413 0.5426 0.1840 0.113 Uiso 0.50 1 calc PR A -1
C39 C -0.530(4) 0.494(2) 0.0412(16) 0.152(18) Uani 0.50 1 d PDU A -1
H39A H -0.6282 0.4815 0.0031 0.182 Uiso 0.50 1 calc PR A -1
H39B H -0.5120 0.4233 0.0423 0.182 Uiso 0.50 1 calc PR A -1
C40 C -0.4714(19) 0.5144(15) -0.0285(12) 0.079(9) Uani 0.50 1 d PD A -1
H40A H -0.4931 0.5809 -0.0352 0.119 Uiso 0.50 1 calc PR A -1
H40B H -0.5087 0.4506 -0.1020 0.119 Uiso 0.50 1 calc PR A -1
H40C H -0.3743 0.5252 0.0067 0.119 Uiso 0.50 1 calc PR A -1
C41 C 0.4243(15) 1.1062(13) 0.3979(14) 0.093(6) Uani 0.50 1 d PD B -1
H41A H 0.4655 1.0886 0.3468 0.139 Uiso 0.50 1 calc PR B -1
H41B H 0.4371 1.1866 0.4371 0.139 Uiso 0.50 1 calc PR B -1
H41C H 0.3286 1.0711 0.3565 0.139 Uiso 0.50 1 calc PR B -1
C42 C 0.4885(15) 1.0631(10) 0.4803(10) 0.068(5) Uani 0.50 1 d PD B -1
H42A H 0.5854 1.0975 0.5190 0.082 Uiso 0.50 1 calc PR B -1
H42B H 0.4531 1.0895 0.5361 0.082 Uiso 0.50 1 calc PR B -1
C43 C 0.514(3) 0.8880(13) 0.5060(14) 0.141(11) Uani 0.50 1 d PDU B -1
H43A H 0.4647 0.9032 0.5523 0.169 Uiso 0.50 1 calc PR B -1
H43B H 0.6097 0.9198 0.5563 0.169 Uiso 0.50 1 calc PR B -1
C44 C 0.492(2) 0.7628(12) 0.4429(18) 0.110(7) Uani 0.50 1 d PD B -1
H44A H 0.3981 0.7272 0.4149 0.165 Uiso 0.50 1 calc PR B -1
H44B H 0.5488 0.7356 0.4924 0.165 Uiso 0.50 1 calc PR B -1
H44C H 0.5147 0.7451 0.3808 0.165 Uiso 0.50 1 calc PR B -1
H1 H 0.149(3) 1.039(3) 0.146(3) 0.049(16) Uiso 1 1 d D . .
H2 H 0.046(4) 0.8475(17) -0.023(2) 0.011(10) 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'
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'
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
N1 Ge1 Ge1 112.92(11) . 2_575
N1 Ge1 H1 103(2) . .
Ge1 Ge1 H1 96(2) 2_575 .
N1 Ge1 H2 116.7(15) . .
Ge1 Ge1 H2 101.8(15) 2_575 .
H1 Ge1 H2 124(3) . .
N1 Si1 C36 110.1(2) . .
N1 Si1 C34 112.5(2) . .
C36 Si1 C34 107.9(2) . .
N1 Si1 C35 108.8(2) . .
C36 Si1 C35 110.3(3) . .
C34 Si1 C35 107.1(3) . .
C39 O1 C38 120.3(8) . .
C42 O2 C43 125.8(9) . .
C1 N1 Si1 123.3(3) . .
C1 N1 Ge1 114.6(3) . .
Si1 N1 Ge1 122.0(2) . .
C6 C1 C2 118.6(4) . .
C6 C1 N1 120.7(4) . .
C2 C1 N1 120.7(4) . .
C3 C2 C1 119.6(4) . .
C3 C2 C8 120.2(4) . .
C1 C2 C8 120.0(4) . .
C4 C3 C2 122.5(4) . .
C4 C3 H3 118.7 . .
C2 C3 H3 118.7 . .
C3 C4 C5 117.5(4) . .
C3 C4 C7 121.4(4) . .
C5 C4 C7 121.2(4) . .
C4 C5 C6 122.2(4) . .
C4 C5 H5 118.9 . .
C6 C5 H5 118.9 . .
C5 C6 C1 119.6(4) . .
C5 C6 C21 119.3(4) . .
C1 C6 C21 121.1(4) . .
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 . .
C15 C8 C2 113.4(4) . .
C15 C8 C9 111.6(4) . .
C2 C8 C9 113.1(4) . .
C15 C8 H8 106.0 . .
C2 C8 H8 106.0 . .
C9 C8 H8 106.0 . .
C14 C9 C10 118.3(4) . .
C14 C9 C8 120.2(4) . .
C10 C9 C8 121.5(4) . .
C9 C10 C11 120.4(5) . .
C9 C10 H10 119.8 . .
C11 C10 H10 119.8 . .
C12 C11 C10 120.4(5) . .
C12 C11 H11 119.8 . .
C10 C11 H11 119.8 . .
C13 C12 C11 119.5(5) . .
C13 C12 H12 120.2 . .
C11 C12 H12 120.2 . .
C12 C13 C14 120.5(5) . .
C12 C13 H13 119.7 . .
C14 C13 H13 119.7 . .
C9 C14 C13 120.8(5) . .
C9 C14 H14 119.6 . .
C13 C14 H14 119.6 . .
C16 C15 C20 118.6(5) . .
C16 C15 C8 119.9(5) . .
C20 C15 C8 121.6(5) . .
C15 C16 C17 120.8(6) . .
C15 C16 H16 119.6 . .
C17 C16 H16 119.6 . .
C18 C17 C16 120.0(6) . .
C18 C17 H17 120.0 . .
C16 C17 H17 120.0 . .
C19 C18 C17 119.5(5) . .
C19 C18 H18 120.3 . .
C17 C18 H18 120.3 . .
C18 C19 C20 120.2(6) . .
C18 C19 H19 119.9 . .
C20 C19 H19 119.9 . .
C19 C20 C15 121.0(6) . .
C19 C20 H20 119.5 . .
C15 C20 H20 119.5 . .
C22 C21 C6 111.9(4) . .
C22 C21 C28 111.1(4) . .
C6 C21 C28 113.3(3) . .
C22 C21 H21 106.7 . .
C6 C21 H21 106.7 . .
C28 C21 H21 106.7 . .
C23 C22 C27 118.0(4) . .
C23 C22 C21 119.6(4) . .
C27 C22 C21 122.4(4) . .
C24 C23 C22 121.1(5) . .
C24 C23 H23 119.4 . .
C22 C23 H23 119.4 . .
C25 C24 C23 120.1(5) . .
C25 C24 H24 119.9 . .
C23 C24 H24 119.9 . .
C26 C25 C24 119.6(5) . .
C26 C25 H25 120.2 . .
C24 C25 H25 120.2 . .
C25 C26 C27 120.3(5) . .
C25 C26 H26 119.8 . .
C27 C26 H26 119.8 . .
C22 C27 C26 120.8(4) . .
C22 C27 H27 119.6 . .
C26 C27 H27 119.6 . .
C29 C28 C33 118.3(4) . .
C29 C28 C21 122.9(4) . .
C33 C28 C21 118.8(4) . .
C28 C29 C30 120.9(5) . .
C28 C29 H29 119.6 . .
C30 C29 H29 119.6 . .
C31 C30 C29 120.0(5) . .
C31 C30 H30 120.0 . .
C29 C30 H30 120.0 . .
C32 C31 C30 119.9(5) . .
C32 C31 H31 120.1 . .
C30 C31 H31 120.1 . .
C31 C32 C33 120.1(5) . .
C31 C32 H32 119.9 . .
C33 C32 H32 119.9 . .
C28 C33 C32 120.9(5) . .
C28 C33 H33 119.5 . .
C32 C33 H33 119.5 . .
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 . .
O1 C38 C37 115.0(8) . .
O1 C38 H38A 108.5 . .
C37 C38 H38A 108.5 . .
O1 C38 H38B 108.5 . .
C37 C38 H38B 108.5 . .
H38A C38 H38B 107.5 . .
O1 C39 C40 118.5(10) . .
O1 C39 H39A 107.7 . .
C40 C39 H39A 107.7 . .
O1 C39 H39B 107.7 . .
C40 C39 H39B 107.7 . .
H39A C39 H39B 107.1 . .
O2 C42 C41 117.8(9) . .
O2 C42 H42A 107.9 . .
C41 C42 H42A 107.9 . .
O2 C42 H42B 107.9 . .
C41 C42 H42B 107.9 . .
H42A C42 H42B 107.2 . .
O2 C43 C44 116.0(9) . .
O2 C43 H43A 108.3 . .
C44 C43 H43A 108.3 . .
O2 C43 H43B 108.3 . .
C44 C43 H43B 108.3 . .
H43A C43 H43B 107.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ge1 N1 1.866(4) .
Ge1 Ge1 2.4360(9) 2_575
Ge1 H1 1.445(8) .
Ge1 H2 1.461(8) .
Si1 N1 1.745(4) .
Si1 C36 1.857(5) .
Si1 C34 1.867(5) .
Si1 C35 1.870(6) .
O1 C39 1.456(8) .
O1 C38 1.469(7) .
O2 C42 1.438(7) .
O2 C43 1.449(8) .
N1 C1 1.445(5) .
C1 C6 1.405(7) .
C1 C2 1.411(6) .
C2 C3 1.391(6) .
C2 C8 1.530(7) .
C3 C4 1.377(7) .
C3 H3 0.9500 .
C4 C5 1.391(6) .
C4 C7 1.505(6) .
C5 C6 1.394(6) .
C5 H5 0.9500 .
C6 C21 1.527(6) .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 C15 1.528(6) .
C8 C9 1.535(6) .
C8 H8 1.0000 .
C9 C14 1.373(7) .
C9 C10 1.385(7) .
C10 C11 1.394(7) .
C10 H10 0.9500 .
C11 C12 1.365(8) .
C11 H11 0.9500 .
C12 C13 1.362(8) .
C12 H12 0.9500 .
C13 C14 1.391(7) .
C13 H13 0.9500 .
C14 H14 0.9500 .
C15 C16 1.378(8) .
C15 C20 1.391(7) .
C16 C17 1.394(8) .
C16 H16 0.9500 .
C17 C18 1.386(10) .
C17 H17 0.9500 .
C18 C19 1.380(9) .
C18 H18 0.9500 .
C19 C20 1.383(7) .
C19 H19 0.9500 .
C20 H20 0.9500 .
C21 C22 1.524(6) .
C21 C28 1.534(6) .
C21 H21 1.0000 .
C22 C23 1.385(7) .
C22 C27 1.386(7) .
C23 C24 1.384(8) .
C23 H23 0.9500 .
C24 C25 1.375(8) .
C24 H24 0.9500 .
C25 C26 1.373(7) .
C25 H25 0.9500 .
C26 C27 1.387(7) .
C26 H26 0.9500 .
C27 H27 0.9500 .
C28 C29 1.382(7) .
C28 C33 1.387(6) .
C29 C30 1.393(7) .
C29 H29 0.9500 .
C30 C31 1.376(8) .
C30 H30 0.9500 .
C31 C32 1.373(8) .
C31 H31 0.9500 .
C32 C33 1.388(7) .
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 1.518(7) .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 C40 1.512(8) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 C42 1.511(7) .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 C44 1.526(8) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
