#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/61/4086155.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_4086155
loop_
_publ_author_name
'Hadlington, Terrance J.'
'Li, Jiaye'
'Hermann, Markus'
'Davey, Amelia'
'Frenking, Gernot'
'Jones, Cameron'
_publ_section_title
;
 Reactivity of Amido-Digermynes, LGeGeL (L = Bulky Amide), toward Olefins
 and Related Molecules: Facile Reduction, C--H Activation, and Reversible
 Cycloaddition of Unsaturated Substrates
;
_journal_issue                   13
_journal_name_full               Organometallics
_journal_page_first              3175
_journal_paper_doi               10.1021/acs.organomet.5b00206
_journal_volume                  34
_journal_year                    2015
_chemical_formula_sum            'C99 H123 Ge2 N2 Si2'
_chemical_formula_weight         1542.35
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 99.62(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.463(5)
_cell_length_b                   17.179(3)
_cell_length_c                   22.202(4)
_cell_measurement_temperature    123(2)
_cell_volume                     8447(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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Gemini Ultra'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1975
_diffrn_reflns_av_sigmaI/netI    0.2288
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            68542
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    0.788
_exptl_absorpt_correction_T_max  0.946
_exptl_absorpt_correction_T_min  0.921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE3 ABSPACK'
_exptl_crystal_colour            purple-red
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3292
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.809
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1003
_refine_ls_number_reflns         15183
_refine_ls_number_restraints     35
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.2362
_refine_ls_R_factor_gt           0.0905
_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)+(0.1096P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1967
_refine_ls_wR_factor_ref         0.2545
_reflns_number_gt                6163
_reflns_number_total             15183
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5b00206_si_002.cif
_cod_data_source_block           compound6
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4086155
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge1 Ge 0.22370(4) 0.92489(5) 0.16430(4) 0.0434(3) Uani 1 1 d . C .
Si1 Si 0.28471(11) 0.76039(14) 0.18938(9) 0.0428(6) Uani 1 1 d . . .
N1 N 0.2335(3) 0.8309(4) 0.2085(2) 0.0362(17) Uani 1 1 d . . .
C1 C 0.1914(4) 0.8202(4) 0.2509(3) 0.033(2) Uani 1 1 d . . .
Ge2 Ge 0.26595(4) 1.06082(6) 0.16676(3) 0.0452(3) Uani 1 1 d . . .
Si2 Si 0.38753(10) 1.12999(15) 0.13626(9) 0.0412(6) Uani 1 1 d . . .
N2 N 0.3072(3) 1.1274(4) 0.1212(2) 0.0331(16) Uani 1 1 d . . .
C2 C 0.2092(3) 0.8402(4) 0.3128(3) 0.0305(19) Uani 1 1 d . . .
C3 C 0.1659(4) 0.8387(5) 0.3508(3) 0.038(2) Uani 1 1 d . . .
H3 H 0.1780 0.8525 0.3925 0.045 Uiso 1 1 calc R . .
C4 C 0.1072(4) 0.8186(5) 0.3319(3) 0.046(2) Uani 1 1 d . . .
C5 C 0.0907(4) 0.7961(5) 0.2714(4) 0.054(3) Uani 1 1 d . . .
H5 H 0.0502 0.7809 0.2571 0.065 Uiso 1 1 calc R . .
C6 C 0.1326(4) 0.7952(5) 0.2305(3) 0.042(2) Uani 1 1 d . . .
C7 C 0.0604(4) 0.8219(5) 0.3732(4) 0.052(2) Uani 1 1 d . . .
H7 H 0.0194 0.8134 0.3485 0.062 Uiso 1 1 calc R . .
C8 C 0.0618(5) 0.9024(6) 0.4068(5) 0.098(4) Uani 1 1 d . . .
H8A H 0.1032 0.9139 0.4267 0.147 Uiso 1 1 calc R . .
H8B H 0.0353 0.9002 0.4377 0.147 Uiso 1 1 calc R . .
H8C H 0.0477 0.9433 0.3771 0.147 Uiso 1 1 calc R . .
C9 C 0.0722(4) 0.7618(5) 0.4216(4) 0.059(3) Uani 1 1 d . . .
H9A H 0.0732 0.7103 0.4028 0.089 Uiso 1 1 calc R . .
H9B H 0.0401 0.7631 0.4465 0.089 Uiso 1 1 calc R . .
H9C H 0.1111 0.7721 0.4475 0.089 Uiso 1 1 calc R . .
C10 C 0.2731(3) 0.8623(4) 0.3416(3) 0.0330(19) Uani 1 1 d . . .
H10 H 0.2961 0.8696 0.3071 0.040 Uiso 1 1 calc R . .
C11 C 0.3066(4) 0.7975(5) 0.3831(3) 0.037(2) Uani 1 1 d . . .
C12 C 0.2795(4) 0.7326(5) 0.3999(3) 0.040(2) Uani 1 1 d . . .
H12 H 0.2376 0.7247 0.3860 0.048 Uiso 1 1 calc R . .
C13 C 0.3127(5) 0.6771(5) 0.4374(4) 0.053(3) Uani 1 1 d . . .
H13 H 0.2937 0.6316 0.4495 0.064 Uiso 1 1 calc R . .
C14 C 0.3736(5) 0.6896(7) 0.4566(4) 0.065(3) Uani 1 1 d . . .
H14 H 0.3968 0.6519 0.4817 0.078 Uiso 1 1 calc R . .
C15 C 0.4010(4) 0.7547(6) 0.4403(4) 0.058(3) Uani 1 1 d . . .
H15 H 0.4429 0.7629 0.4539 0.069 Uiso 1 1 calc R . .
C16 C 0.3673(4) 0.8085(5) 0.4040(4) 0.053(2) Uani 1 1 d . . .
H16 H 0.3862 0.8546 0.3930 0.063 Uiso 1 1 calc R . .
C17 C 0.2773(3) 0.9390(5) 0.3765(3) 0.036(2) Uani 1 1 d . . .
C18 C 0.2717(4) 0.9432(5) 0.4361(3) 0.041(2) Uani 1 1 d . . .
H18 H 0.2637 0.8970 0.4568 0.049 Uiso 1 1 calc R . .
C19 C 0.2771(4) 1.0124(5) 0.4675(4) 0.053(3) Uani 1 1 d . . .
H19 H 0.2729 1.0136 0.5094 0.063 Uiso 1 1 calc R . .
C20 C 0.2886(4) 1.0800(5) 0.4384(4) 0.060(3) Uani 1 1 d . . .
H20 H 0.2917 1.1282 0.4596 0.072 Uiso 1 1 calc R . .
C21 C 0.2955(4) 1.0767(5) 0.3780(4) 0.055(3) Uani 1 1 d . . .
H21 H 0.3043 1.1226 0.3574 0.066 Uiso 1 1 calc R . .
C22 C 0.2897(4) 1.0074(5) 0.3479(3) 0.041(2) Uani 1 1 d . . .
H22 H 0.2943 1.0059 0.3062 0.049 Uiso 1 1 calc R . .
C23 C 0.1116(4) 0.7702(5) 0.1644(3) 0.044(2) Uani 1 1 d . . .
H23 H 0.1473 0.7776 0.1433 0.053 Uiso 1 1 calc R . .
C24 C 0.0609(4) 0.8192(5) 0.1284(3) 0.040(2) Uani 1 1 d . . .
C25 C 0.0737(4) 0.8613(5) 0.0782(3) 0.050(2) Uani 1 1 d . . .
H25 H 0.1131 0.8604 0.0680 0.060 Uiso 1 1 calc R . .
C26 C 0.0286(5) 0.9042(5) 0.0435(4) 0.055(3) Uani 1 1 d . . .
H26 H 0.0372 0.9316 0.0088 0.066 Uiso 1 1 calc R . .
C27 C -0.0281(5) 0.9082(5) 0.0578(4) 0.054(3) Uani 1 1 d . . .
H27 H -0.0579 0.9398 0.0341 0.064 Uiso 1 1 calc R . .
C28 C -0.0420(4) 0.8673(6) 0.1060(4) 0.057(3) Uani 1 1 d . . .
H28 H -0.0814 0.8697 0.1161 0.069 Uiso 1 1 calc R . .
C29 C 0.0030(4) 0.8211(5) 0.1406(3) 0.051(2) Uani 1 1 d . . .
H29 H -0.0069 0.7905 0.1731 0.061 Uiso 1 1 calc R . .
C30 C 0.0956(4) 0.6831(6) 0.1576(4) 0.054(3) Uani 1 1 d . . .
C31 C 0.0916(4) 0.6497(6) 0.0986(4) 0.060(3) Uani 1 1 d . . .
H31 H 0.0971 0.6822 0.0654 0.073 Uiso 1 1 calc R . .
C32 C 0.0803(5) 0.5728(7) 0.0882(4) 0.073(3) Uani 1 1 d . . .
H32 H 0.0788 0.5517 0.0484 0.088 Uiso 1 1 calc R . .
C33 C 0.0710(5) 0.5260(7) 0.1360(6) 0.081(3) Uani 1 1 d . . .
H33 H 0.0618 0.4724 0.1293 0.097 Uiso 1 1 calc R . .
C34 C 0.0752(5) 0.5575(7) 0.1935(5) 0.081(3) Uani 1 1 d . . .
H34 H 0.0702 0.5247 0.2267 0.097 Uiso 1 1 calc R . .
C35 C 0.0862(4) 0.6350(6) 0.2038(4) 0.062(3) Uani 1 1 d . . .
H35 H 0.0874 0.6555 0.2437 0.074 Uiso 1 1 calc R . .
C36 C 0.3545(4) 0.8178(6) 0.1773(4) 0.056(3) Uani 1 1 d . . .
H36 H 0.3390 0.8604 0.1482 0.068 Uiso 1 1 calc R . .
C37 C 0.3859(4) 0.8582(6) 0.2339(4) 0.065(3) Uani 1 1 d . . .
H37A H 0.3983 0.8197 0.2661 0.098 Uiso 1 1 calc R . .
H37B H 0.3583 0.8959 0.2477 0.098 Uiso 1 1 calc R . .
H37C H 0.4216 0.8855 0.2246 0.098 Uiso 1 1 calc R . .
C38 C 0.3997(4) 0.7705(6) 0.1451(4) 0.079(3) Uani 1 1 d . . .
H38A H 0.4307 0.8056 0.1345 0.118 Uiso 1 1 calc R . .
H38B H 0.3778 0.7464 0.1079 0.118 Uiso 1 1 calc R . .
H38C H 0.4188 0.7299 0.1728 0.118 Uiso 1 1 calc R . .
C39 C 0.2515(4) 0.7083(6) 0.1177(3) 0.062(3) Uani 1 1 d . . .
H39 H 0.2113 0.6896 0.1255 0.074 Uiso 1 1 calc R . .
C40 C 0.2368(4) 0.7579(5) 0.0600(3) 0.064(3) Uani 1 1 d . . .
H40A H 0.2744 0.7773 0.0486 0.096 Uiso 1 1 calc R . .
H40B H 0.2115 0.8021 0.0678 0.096 Uiso 1 1 calc R . .
H40C H 0.2152 0.7263 0.0267 0.096 Uiso 1 1 calc R . .
C41 C 0.2844(5) 0.6353(6) 0.1047(4) 0.093(4) Uani 1 1 d . . .
H41A H 0.2605 0.6073 0.0705 0.139 Uiso 1 1 calc R . .
H41B H 0.2903 0.6019 0.1410 0.139 Uiso 1 1 calc R . .
H41C H 0.3237 0.6492 0.0942 0.139 Uiso 1 1 calc R . .
C42 C 0.3018(4) 0.6926(5) 0.2553(4) 0.054(3) Uani 1 1 d . . .
H42 H 0.3024 0.7256 0.2925 0.064 Uiso 1 1 calc R . .
C43 C 0.3634(4) 0.6521(5) 0.2641(4) 0.072(3) Uani 1 1 d . . .
H43A H 0.3691 0.6221 0.3022 0.107 Uiso 1 1 calc R . .
H43B H 0.3954 0.6912 0.2660 0.107 Uiso 1 1 calc R . .
H43C H 0.3651 0.6169 0.2296 0.107 Uiso 1 1 calc R . .
C44 C 0.2504(4) 0.6297(5) 0.2577(4) 0.058(3) Uani 1 1 d . . .
H44A H 0.2420 0.6020 0.2186 0.087 Uiso 1 1 calc R . .
H44B H 0.2136 0.6558 0.2654 0.087 Uiso 1 1 calc R . .
H44C H 0.2639 0.5925 0.2907 0.087 Uiso 1 1 calc R . .
C45 C 0.2678(3) 1.1796(4) 0.0811(3) 0.0274(18) Uani 1 1 d . . .
C46 C 0.2457(3) 1.2485(5) 0.1046(3) 0.036(2) Uani 1 1 d . . .
C47 C 0.2011(4) 1.2899(5) 0.0684(3) 0.043(2) Uani 1 1 d . . .
H47 H 0.1867 1.3362 0.0843 0.052 Uiso 1 1 calc R . .
C48 C 0.1761(3) 1.2670(5) 0.0094(3) 0.036(2) Uani 1 1 d . . .
C49 C 0.1997(3) 1.2037(5) -0.0142(3) 0.0322(19) Uani 1 1 d . . .
H49 H 0.1842 1.1887 -0.0550 0.039 Uiso 1 1 calc R . .
C50 C 0.2457(3) 1.1597(4) 0.0193(3) 0.0308(19) Uani 1 1 d . . .
C51 C 0.1221(4) 1.3107(5) -0.0271(4) 0.049(2) Uani 1 1 d . . .
H51 H 0.1127 1.2852 -0.0681 0.059 Uiso 1 1 calc R . .
C52 C 0.1333(5) 1.3923(6) -0.0376(5) 0.094(4) Uani 1 1 d . . .
H52A H 0.1018 1.4123 -0.0698 0.141 Uiso 1 1 calc R . .
H52B H 0.1728 1.3980 -0.0503 0.141 Uiso 1 1 calc R . .
H52C H 0.1329 1.4216 0.0001 0.141 Uiso 1 1 calc R . .
C53 C 0.0675(4) 1.3022(6) 0.0025(4) 0.070(3) Uani 1 1 d . . .
H53A H 0.0758 1.3240 0.0438 0.105 Uiso 1 1 calc R . .
H53B H 0.0574 1.2469 0.0047 0.105 Uiso 1 1 calc R . .
H53C H 0.0336 1.3299 -0.0217 0.105 Uiso 1 1 calc R . .
C54 C 0.2714(4) 1.2783(5) 0.1688(3) 0.045(2) Uani 1 1 d . . .
H54 H 0.3008 1.2376 0.1870 0.054 Uiso 1 1 calc R . .
C55 C 0.3079(4) 1.3520(5) 0.1690(4) 0.052(2) Uani 1 1 d . . .
C56 C 0.3357(5) 1.3825(6) 0.2250(4) 0.068(3) Uani 1 1 d . . .
H56 H 0.3274 1.3604 0.2619 0.082 Uiso 1 1 calc R . .
C57 C 0.3750(5) 1.4438(7) 0.2272(5) 0.084(4) Uani 1 1 d . . .
H57 H 0.3937 1.4637 0.2657 0.101 Uiso 1 1 calc R . .
C58 C 0.3876(4) 1.4767(6) 0.1752(5) 0.071(3) Uani 1 1 d . . .
H58 H 0.4156 1.5184 0.1774 0.085 Uiso 1 1 calc R . .
C59 C 0.3600(5) 1.4499(6) 0.1200(4) 0.066(3) Uani 1 1 d . . .
H59 H 0.3683 1.4735 0.0836 0.079 Uiso 1 1 calc R . .
C60 C 0.3202(4) 1.3886(5) 0.1166(4) 0.057(3) Uani 1 1 d . . .
H60 H 0.3006 1.3710 0.0778 0.068 Uiso 1 1 calc R . .
C61 C 0.2252(4) 1.2832(5) 0.2109(3) 0.041(2) Uani 1 1 d . . .
C62 C 0.2273(4) 1.2311(6) 0.2577(4) 0.055(3) Uani 1 1 d . . .
H62 H 0.2579 1.1923 0.2625 0.066 Uiso 1 1 calc R . .
C63 C 0.1870(5) 1.2321(6) 0.2985(4) 0.063(3) Uani 1 1 d . . .
H63 H 0.1907 1.1955 0.3310 0.076 Uiso 1 1 calc R . .
C64 C 0.1423(5) 1.2855(7) 0.2916(5) 0.073(3) Uani 1 1 d . . .
H64 H 0.1136 1.2853 0.3185 0.088 Uiso 1 1 calc R . .
C65 C 0.1381(5) 1.3401(6) 0.2457(5) 0.072(3) Uani 1 1 d . . .
H65 H 0.1065 1.3775 0.2408 0.086 Uiso 1 1 calc R . .
C66 C 0.1808(4) 1.3401(6) 0.2065(4) 0.060(3) Uani 1 1 d . . .
H66 H 0.1793 1.3795 0.1763 0.072 Uiso 1 1 calc R . .
C67 C 0.2709(4) 1.0920(5) -0.0124(3) 0.040(2) Uani 1 1 d . . .
H67 H 0.2940 1.0590 0.0206 0.048 Uiso 1 1 calc R . .
C68 C 0.3166(4) 1.1192(6) -0.0529(3) 0.044(2) Uani 1 1 d . . .
C69 C 0.3234(4) 1.1935(5) -0.0709(3) 0.042(2) Uani 1 1 d . . .
H69 H 0.2971 1.2326 -0.0603 0.051 Uiso 1 1 calc R . .
C70 C 0.3674(4) 1.2138(6) -0.1041(4) 0.061(3) Uani 1 1 d . . .
H70 H 0.3714 1.2666 -0.1154 0.074 Uiso 1 1 calc R . .
C71 C 0.4050(5) 1.1598(7) -0.1210(4) 0.070(3) Uani 1 1 d . . .
H71 H 0.4356 1.1745 -0.1436 0.084 Uiso 1 1 calc R . .
C72 C 0.3985(5) 1.0850(8) -0.1056(4) 0.082(4) Uani 1 1 d . . .
H72 H 0.4240 1.0466 -0.1186 0.098 Uiso 1 1 calc R . .
C73 C 0.3553(5) 1.0629(5) -0.0710(4) 0.060(3) Uani 1 1 d . . .
H73 H 0.3519 1.0100 -0.0596 0.072 Uiso 1 1 calc R . .
C74 C 0.2233(4) 1.0394(5) -0.0486(3) 0.041(2) Uani 1 1 d . . .
C75 C 0.2046(4) 1.0487(5) -0.1102(4) 0.057(3) Uani 1 1 d . . .
H75 H 0.2199 1.0908 -0.1308 0.068 Uiso 1 1 calc R . .
C76 C 0.1638(5) 0.9978(6) -0.1427(4) 0.069(3) Uani 1 1 d . . .
H76 H 0.1516 1.0049 -0.1854 0.083 Uiso 1 1 calc R . .
C77 C 0.1411(4) 0.9378(5) -0.1143(4) 0.055(3) Uani 1 1 d . . .
H77 H 0.1129 0.9029 -0.1367 0.066 Uiso 1 1 calc R . .
C78 C 0.1596(4) 0.9278(5) -0.0513(4) 0.053(2) Uani 1 1 d . . .
H78 H 0.1441 0.8859 -0.0307 0.064 Uiso 1 1 calc R . .
C79 C 0.1993(4) 0.9774(5) -0.0202(3) 0.043(2) Uani 1 1 d . . .
H79 H 0.2114 0.9701 0.0225 0.052 Uiso 1 1 calc R . .
C80 C 0.4190(4) 1.0714(6) 0.0815(4) 0.065(3) Uani 1 1 d . . .
H80 H 0.3966 1.0883 0.0409 0.078 Uiso 1 1 calc R . .
C81 C 0.4841(4) 1.0807(6) 0.0764(4) 0.073(3) Uani 1 1 d . . .
H81A H 0.5092 1.0687 0.1158 0.110 Uiso 1 1 calc R . .
H81B H 0.4916 1.1344 0.0648 0.110 Uiso 1 1 calc R . .
H81C H 0.4943 1.0451 0.0451 0.110 Uiso 1 1 calc R . .
C82 C 0.4001(4) 0.9799(5) 0.0873(4) 0.063(3) Uani 1 1 d . . .
H82A H 0.4158 0.9492 0.0561 0.095 Uiso 1 1 calc R . .
H82B H 0.3561 0.9754 0.0812 0.095 Uiso 1 1 calc R . .
H82C H 0.4173 0.9603 0.1279 0.095 Uiso 1 1 calc R . .
C83 C 0.4151(4) 1.2364(6) 0.1306(4) 0.066(3) Uani 1 1 d . . .
H83 H 0.3875 1.2706 0.1498 0.080 Uiso 1 1 calc R . .
C84 C 0.4086(4) 1.2598(5) 0.0629(3) 0.056(3) Uani 1 1 d . . .
H84A H 0.4230 1.3132 0.0599 0.084 Uiso 1 1 calc R . .
H84B H 0.3660 1.2566 0.0439 0.084 Uiso 1 1 calc R . .
H84C H 0.4326 1.2244 0.0419 0.084 Uiso 1 1 calc R . .
C85 C 0.4800(4) 1.2514(7) 0.1642(5) 0.085(3) Uani 1 1 d . . .
H85A H 0.5090 1.2312 0.1396 0.128 Uiso 1 1 calc R . .
H85B H 0.4860 1.2249 0.2039 0.128 Uiso 1 1 calc R . .
H85C H 0.4863 1.3074 0.1705 0.128 Uiso 1 1 calc R . .
C86 C 0.4101(4) 1.0957(7) 0.2173(4) 0.070(3) Uani 1 1 d . . .
H86 H 0.3845 1.0486 0.2201 0.084 Uiso 1 1 calc R . .
C87 C 0.4758(4) 1.0651(7) 0.2325(4) 0.092(4) Uani 1 1 d . . .
H87A H 0.5040 1.1081 0.2303 0.138 Uiso 1 1 calc R . .
H87B H 0.4821 1.0247 0.2029 0.138 Uiso 1 1 calc R . .
H87C H 0.4828 1.0430 0.2737 0.138 Uiso 1 1 calc R . .
C88 C 0.3961(4) 1.1474(5) 0.2659(3) 0.058(3) Uani 1 1 d . . .
H88A H 0.4088 1.1226 0.3057 0.087 Uiso 1 1 calc R . .
H88B H 0.3526 1.1573 0.2598 0.087 Uiso 1 1 calc R . .
H88C H 0.4177 1.1968 0.2645 0.087 Uiso 1 1 calc R . .
C89 C 0.1625(4) 0.9961(5) 0.1872(5) 0.072(3) Uani 1 1 d D . .
H89 H 0.1862 1.0116 0.2276 0.086 Uiso 1 1 calc R A 1
C90 C 0.1783(4) 1.0666(5) 0.1527(5) 0.073(4) Uani 1 1 d D C .
H90 H 0.1701 1.1108 0.1794 0.088 Uiso 1 1 calc R B 1
C91 C 0.1326(6) 1.0774(11) 0.0975(6) 0.046(5) Uani 0.479(8) 1 d PD C 1
H91A H 0.1285 1.0282 0.0740 0.055 Uiso 0.479(8) 1 calc PR C 1
H91B H 0.1470 1.1178 0.0716 0.055 Uiso 0.479(8) 1 calc PR C 1
C92 C 0.0708(7) 1.1011(13) 0.1105(9) 0.027(7) Uani 0.479(8) 1 d PDU C 1
H92A H 0.0505 1.1304 0.0745 0.032 Uiso 0.479(8) 1 calc PR C 1
H92B H 0.0473 1.0527 0.1126 0.032 Uiso 0.479(8) 1 calc PR C 1
C93 C 0.0644(7) 1.1490(10) 0.1666(7) 0.056(6) Uani 0.479(8) 1 d PD C 1
H93 H 0.0596 1.2035 0.1604 0.067 Uiso 0.479(8) 1 calc PR C 1
C94 C 0.0647(7) 1.1237(9) 0.2239(8) 0.046(5) Uani 0.479(8) 1 d PD C 1
H94 H 0.0583 1.1614 0.2534 0.055 Uiso 0.479(8) 1 calc PR C 1
C95 C 0.0744(11) 1.0401(9) 0.2458(9) 0.041(7) Uani 0.479(8) 1 d PDU C 1
H95A H 0.0986 1.0422 0.2873 0.049 Uiso 0.479(8) 1 calc PR C 1
H95B H 0.0343 1.0192 0.2502 0.049 Uiso 0.479(8) 1 calc PR C 1
C96 C 0.1039(6) 0.9805(8) 0.2102(8) 0.043(5) Uani 0.479(8) 1 d PD C 1
H96A H 0.0737 0.9664 0.1741 0.051 Uiso 0.479(8) 1 calc PR C 1
H96B H 0.1105 0.9333 0.2361 0.051 Uiso 0.479(8) 1 calc PR C 1
C97 C 0.4874(7) 0.6273(8) 0.0794(7) 0.147(6) Uiso 1 1 d D . .
H97A H 0.5074 0.6708 0.0625 0.220 Uiso 1 1 calc R . .
H97B H 0.4892 0.6350 0.1234 0.220 Uiso 1 1 calc R . .
H97C H 0.4451 0.6248 0.0595 0.220 Uiso 1 1 calc R . .
C98 C 0.5189(8) 0.5518(9) 0.0684(8) 0.199(8) Uiso 1 1 d D . .
H98A H 0.5133 0.5108 0.0983 0.239 Uiso 1 1 calc R . .
H98B H 0.5625 0.5592 0.0674 0.239 Uiso 1 1 calc R . .
C99 C 0.4824(10) 0.5362(10) 0.0052(10) 0.286(13) Uiso 1 1 d D . .
H99A H 0.4393 0.5255 0.0062 0.344 Uiso 1 1 calc R . .
H99B H 0.4864 0.5781 -0.0245 0.344 Uiso 1 1 calc R . .
C91A C 0.1345(5) 1.1335(8) 0.1385(7) 0.059(6) Uani 0.521(8) 1 d PD C 2
H91C H 0.1515 1.1658 0.1086 0.070 Uiso 0.521(8) 1 calc PR C 2
H91D H 0.1394 1.1645 0.1766 0.070 Uiso 0.521(8) 1 calc PR C 2
C92A C 0.0672(6) 1.1324(12) 0.1155(10) 0.053(7) Uani 0.521(8) 1 d PD C 2
H92C H 0.0610 1.1236 0.0708 0.063 Uiso 0.521(8) 1 calc PR C 2
H92D H 0.0512 1.1848 0.1221 0.063 Uiso 0.521(8) 1 calc PR C 2
C93A C 0.0289(7) 1.0735(10) 0.1428(7) 0.053(5) Uani 0.521(8) 1 d PD C 2
H93A H -0.0063 1.0561 0.1165 0.064 Uiso 0.521(8) 1 calc PR C 2
C94A C 0.0383(7) 1.0427(11) 0.1994(6) 0.065(6) Uani 0.521(8) 1 d PD C 2
H94A H 0.0096 1.0059 0.2085 0.077 Uiso 0.521(8) 1 calc PR C 2
C95A C 0.0908(7) 1.0615(13) 0.2499(9) 0.056(8) Uani 0.521(8) 1 d PDU C 2
H95C H 0.0990 1.1180 0.2485 0.068 Uiso 0.521(8) 1 calc PR C 2
H95D H 0.0780 1.0506 0.2896 0.068 Uiso 0.521(8) 1 calc PR C 2
C96A C 0.1494(7) 1.0185(10) 0.2484(6) 0.056(5) Uani 0.521(8) 1 d PD C 2
H96C H 0.1831 1.0515 0.2686 0.067 Uiso 0.521(8) 1 calc PR C 2
H96D H 0.1493 0.9705 0.2731 0.067 Uiso 0.521(8) 1 calc PR C 2
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'
Si Si 0.0817 0.0704 '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'
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 Ge1 C89 115.1(3) .
N1 Ge1 Ge2 140.65(19) .
C89 Ge1 Ge2 72.2(2) .
N1 Si1 C42 107.3(3) .
N1 Si1 C39 110.4(4) .
C42 Si1 C39 111.8(4) .
N1 Si1 C36 105.2(4) .
C42 Si1 C36 111.6(4) .
C39 Si1 C36 110.4(4) .
C1 N1 Si1 126.0(5) .
C1 N1 Ge1 114.4(5) .
Si1 N1 Ge1 119.1(3) .
C6 C1 C2 119.4(7) .
C6 C1 N1 121.0(6) .
C2 C1 N1 119.5(7) .
N2 Ge2 C90 117.5(3) .
N2 Ge2 Ge1 140.68(18) .
C90 Ge2 Ge1 71.1(2) .
N2 Si2 C80 110.9(4) .
N2 Si2 C86 105.9(4) .
C80 Si2 C86 113.3(5) .
N2 Si2 C83 109.6(4) .
C80 Si2 C83 108.4(4) .
C86 Si2 C83 108.6(5) .
C45 N2 Si2 126.5(5) .
C45 N2 Ge2 113.6(4) .
Si2 N2 Ge2 119.5(3) .
C3 C2 C1 118.3(7) .
C3 C2 C10 117.2(6) .
C1 C2 C10 124.4(7) .
C4 C3 C2 124.0(7) .
C3 C4 C5 117.2(7) .
C3 C4 C7 122.9(7) .
C5 C4 C7 119.9(8) .
C4 C5 C6 121.9(8) .
C1 C6 C5 119.1(7) .
C1 C6 C23 121.5(7) .
C5 C6 C23 119.4(7) .
C9 C7 C4 110.9(7) .
C9 C7 C8 106.4(7) .
C4 C7 C8 111.2(7) .
C2 C10 C17 113.9(6) .
C2 C10 C11 113.5(6) .
C17 C10 C11 109.6(6) .
C12 C11 C16 119.1(8) .
C12 C11 C10 123.9(7) .
C16 C11 C10 117.0(8) .
C11 C12 C13 120.6(8) .
C14 C13 C12 118.6(9) .
C15 C14 C13 121.1(9) .
C14 C15 C16 118.9(9) .
C15 C16 C11 121.6(9) .
C18 C17 C22 117.5(7) .
C18 C17 C10 122.4(7) .
C22 C17 C10 120.1(6) .
C17 C18 C19 121.9(8) .
C18 C19 C20 119.9(8) .
C19 C20 C21 119.0(8) .
C22 C21 C20 119.8(8) .
C21 C22 C17 121.8(7) .
C6 C23 C24 115.5(7) .
C6 C23 C30 113.4(6) .
C24 C23 C30 110.0(6) .
C29 C24 C25 118.2(8) .
C29 C24 C23 123.9(7) .
C25 C24 C23 117.8(8) .
C26 C25 C24 119.5(9) .
C27 C26 C25 121.6(8) .
C28 C27 C26 120.2(8) .
C27 C28 C29 118.9(9) .
C24 C29 C28 121.5(8) .
C35 C30 C31 117.2(9) .
C35 C30 C23 125.4(8) .
C31 C30 C23 117.4(8) .
C32 C31 C30 122.2(9) .
C31 C32 C33 119.0(10) .
C32 C33 C34 119.3(10) .
C35 C34 C33 121.4(10) .
C30 C35 C34 120.8(9) .
C37 C36 C38 111.8(8) .
C37 C36 Si1 113.9(6) .
C38 C36 Si1 114.0(7) .
C41 C39 C40 110.3(7) .
C41 C39 Si1 115.0(6) .
C40 C39 Si1 116.5(7) .
C43 C42 C44 109.4(7) .
C43 C42 Si1 116.6(6) .
C44 C42 Si1 113.4(6) .
C46 C45 C50 118.0(7) .
C46 C45 N2 120.4(6) .
C50 C45 N2 121.4(6) .
C47 C46 C45 118.9(7) .
C47 C46 C54 119.8(7) .
C45 C46 C54 121.3(7) .
C46 C47 C48 123.0(7) .
C49 C48 C47 118.0(7) .
C49 C48 C51 120.9(7) .
C47 C48 C51 121.1(7) .
C48 C49 C50 122.2(7) .
C49 C50 C45 119.6(7) .
C49 C50 C67 118.1(6) .
C45 C50 C67 122.4(7) .
C52 C51 C53 110.1(8) .
C52 C51 C48 114.5(8) .
C53 C51 C48 110.7(7) .
C55 C54 C61 112.3(7) .
C55 C54 C46 113.8(7) .
C61 C54 C46 113.8(7) .
C60 C55 C56 116.9(9) .
C60 C55 C54 124.1(7) .
C56 C55 C54 118.7(8) .
C57 C56 C55 120.7(9) .
C58 C57 C56 120.9(9) .
C57 C58 C59 119.9(10) .
C58 C59 C60 120.2(9) .
C59 C60 C55 121.3(8) .
C62 C61 C66 116.6(8) .
C62 C61 C54 119.7(8) .
C66 C61 C54 123.7(8) .
C61 C62 C63 123.1(9) .
C64 C63 C62 119.3(10) .
C63 C64 C65 120.4(10) .
C64 C65 C66 119.4(10) .
C61 C66 C65 121.0(9) .
C50 C67 C74 114.6(7) .
C50 C67 C68 111.9(7) .
C74 C67 C68 110.4(6) .
C69 C68 C73 117.3(9) .
C69 C68 C67 125.2(8) .
C73 C68 C67 117.5(8) .
C68 C69 C70 121.7(9) .
C71 C70 C69 121.0(10) .
C72 C71 C70 119.2(10) .
C71 C72 C73 121.2(9) .
C72 C73 C68 119.6(9) .
C75 C74 C79 117.7(8) .
C75 C74 C67 121.9(8) .
C79 C74 C67 120.4(7) .
C74 C75 C76 120.9(9) .
C77 C76 C75 120.5(8) .
C76 C77 C78 119.1(8) .
C79 C78 C77 119.9(8) .
C78 C79 C74 121.8(7) .
C81 C80 C82 112.2(8) .
C81 C80 Si2 119.3(7) .
C82 C80 Si2 110.2(6) .
C84 C83 C85 110.8(8) .
C84 C83 Si2 109.3(6) .
C85 C83 Si2 114.3(7) .
C88 C86 C87 110.9(8) .
C88 C86 Si2 117.2(7) .
C87 C86 Si2 114.1(7) .
C96A C89 C90 110.9(10) .
C96A C89 C96 54.7(9) .
C90 C89 C96 127.3(9) .
C96A C89 Ge1 130.5(9) .
C90 C89 Ge1 97.7(5) .
C96 C89 Ge1 131.4(7) .
C91 C90 C89 109.5(10) .
C91 C90 C91A 52.5(9) .
C89 C90 C91A 121.1(8) .
C91 C90 Ge2 133.4(8) .
C89 C90 Ge2 101.3(6) .
C91A C90 Ge2 132.7(7) .
C90 C91 C92 114.1(13) .
C93 C92 C91 121.0(16) .
C94 C93 C92 127.9(17) .
C93 C94 C95 125.9(17) .
C96 C95 C94 121.7(15) .
C95 C96 C89 122.5(14) .
C97 C98 C99 96.0(11) .
C99 C99 C98 94.0(15) 3_665
C90 C91A C92A 129.7(14) .
C91A C92A C93A 118.4(14) .
C94A C93A C92A 128.5(17) .
C93A C94A C95A 125.9(18) .
C96A C95A C94A 116.7(15) .
C89 C96A C95A 116.8(13) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ge1 N1 1.883(6) .
Ge1 C89 1.969(8) .
Ge1 Ge2 2.5177(14) .
Si1 N1 1.769(6) .
Si1 C42 1.860(8) .
Si1 C39 1.869(8) .
Si1 C36 1.907(9) .
N1 C1 1.453(9) .
C1 C6 1.392(10) .
C1 C2 1.409(9) .
Ge2 N2 1.872(6) .
Ge2 C90 1.944(9) .
Si2 N2 1.779(6) .
Si2 C80 1.810(9) .
Si2 C86 1.880(9) .
Si2 C83 1.940(10) .
N2 C45 1.455(8) .
C2 C3 1.390(9) .
C2 C10 1.518(10) .
C3 C4 1.359(10) .
C4 C5 1.387(10) .
C4 C7 1.506(10) .
C5 C6 1.413(11) .
C6 C23 1.527(10) .
C7 C9 1.482(11) .
C7 C8 1.570(13) .
C10 C17 1.524(10) .
C10 C11 1.557(10) .
C11 C12 1.351(10) .
C11 C16 1.378(11) .
C12 C13 1.397(11) .
C13 C14 1.382(12) .
C14 C15 1.354(13) .
C15 C16 1.369(11) .
C17 C18 1.353(10) .
C17 C22 1.385(10) .
C18 C19 1.374(10) .
C19 C20 1.374(11) .
C20 C21 1.377(11) .
C21 C22 1.360(11) .
C23 C24 1.531(10) .
C23 C30 1.541(12) .
C24 C29 1.371(11) .
C24 C25 1.399(10) .
C25 C26 1.378(11) .
C26 C27 1.365(12) .
C27 C28 1.359(11) .
C28 C29 1.407(11) .
C30 C35 1.361(11) .
C30 C31 1.418(11) .
C31 C32 1.357(12) .
C32 C33 1.376(13) .
C33 C34 1.376(14) .
C34 C35 1.366(13) .
C36 C37 1.504(11) .
C36 C38 1.564(12) .
C39 C41 1.509(12) .
C39 C40 1.527(11) .
C42 C43 1.532(11) .
C42 C44 1.590(11) .
C45 C46 1.417(10) .
C45 C50 1.422(9) .
C46 C47 1.372(10) .
C46 C54 1.534(10) .
C47 C48 1.393(10) .
C48 C49 1.352(10) .
C48 C51 1.539(10) .
C49 C50 1.391(10) .
C50 C67 1.517(10) .
C51 C52 1.448(12) .
C51 C53 1.492(11) .
C54 C55 1.508(12) .
C54 C61 1.510(11) .
C55 C60 1.391(12) .
C55 C56 1.396(11) .
C56 C57 1.370(13) .
C57 C58 1.356(13) .
C58 C59 1.359(12) .
C59 C60 1.375(12) .
C61 C62 1.366(11) .
C61 C66 1.389(11) .
C62 C63 1.383(11) .
C63 C64 1.348(13) .
C64 C65 1.376(13) .
C65 C66 1.399(12) .
C67 C74 1.523(11) .
C67 C68 1.545(11) .
C68 C69 1.354(11) .
C68 C73 1.403(11) .
C69 C70 1.373(11) .
C70 C71 1.348(12) .
C71 C72 1.344(14) .
C72 C73 1.388(14) .
C74 C75 1.370(10) .
C74 C79 1.393(11) .
C75 C76 1.381(11) .
C76 C77 1.352(12) .
C77 C78 1.401(11) .
C78 C79 1.338(10) .
C80 C81 1.495(12) .
C80 C82 1.639(12) .
C83 C84 1.539(11) .
C83 C85 1.546(12) .
C86 C88 1.471(12) .
C86 C87 1.550(13) .
C89 C96A 1.487(8) .
C89 C90 1.506(11) .
C89 C96 1.513(8) .
C90 C91 1.472(8) .
C90 C91A 1.511(8) .
C91 C92 1.520(8) .
C92 C93 1.519(8) .
C93 C94 1.343(8) .
C94 C95 1.519(8) .
C95 C96 1.512(8) .
C97 C98 1.519(8) .
C98 C99 1.525(8) .
C99 C99 1.511(8) 3_665
C91A C92A 1.513(8) .
C92A C93A 1.517(8) .
C93A C94A 1.347(8) .
C94A C95A 1.520(8) .
C95A C96A 1.515(8) .
