#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:20:53 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178895 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/24/4112474.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_4112474
loop_
_publ_author_name
'Chunming Cui'
'Marilyn M. Olmstead'
'Philip P. Power'
_publ_section_title
;
 Reactivity of Ar'GeGeAr' (Ar' = C6H3-2,6-Dipp2, Dipp = C6H3-2,6-iPr2)
 toward Alkynes: Isolation of a Stable Digermacyclobutadiene
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5062
_journal_page_last               5063
_journal_paper_doi               10.1021/ja0318481
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C84 H107.38 Ge2'
_chemical_formula_weight         1262.26
_chemical_name_common
'[Dipp*Ge(PhC=CPh)GeDipp*].1.5n-hexane.0.17methylcyclopentane'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   43.910(7)
_cell_length_b                   43.910(7)
_cell_length_c                   19.208(7)
_cell_measurement_reflns_used    49
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      40.0
_cell_measurement_theta_min      3.8
_cell_volume                     32073(14)
_computing_cell_refinement       'P3-PC (Siemens, 1994)'
_computing_data_collection       'P3-PC (Siemens, 1994)'
_computing_data_reduction        'XDISK (Siemens, 1994)'
_computing_molecular_graphics    'SHELXTL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  'nickel filter'
_diffrn_radiation_source         'Siemens rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.071
_diffrn_reflns_av_sigmaI/netI    0.0636
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -2
_diffrn_reflns_number            17298
_diffrn_reflns_theta_full        56.04
_diffrn_reflns_theta_max         56.04
_diffrn_reflns_theta_min         2.01
_diffrn_standards_decay_%        <0.1
_diffrn_standards_interval_count 198
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.347
_exptl_absorpt_correction_T_max  0.5524
_exptl_absorpt_correction_T_min  0.5192
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   XABS
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_description       block
_exptl_crystal_F_000             12157
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.50
_refine_diff_density_max         1.256
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     761
_refine_ls_number_reflns         9237
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0586
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0749P)²+328.5847P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1565
_refine_ls_wR_factor_ref         0.1705
_reflns_number_gt                7378
_reflns_number_total             9237
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ja0318481si20031219_053744.cif
_cod_data_source_block           mn1554
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4112474
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 0.135190(15) 0.449495(15) 0.41028(3) 0.02036(19) Uani 1 1 d . . .
Ge2 Ge 0.127437(15) 0.499430(15) 0.44462(3) 0.01937(19) Uani 1 1 d . . .
C1 C 0.16324(13) 0.44184(13) 0.3371(3) 0.0184(11) Uani 1 1 d . . .
C2 C 0.19582(13) 0.46753(13) 0.3107(2) 0.0187(11) Uani 1 1 d . . .
C3 C 0.21451(14) 0.45724(15) 0.2661(3) 0.0247(12) Uani 1 1 d . . .
H3 H 0.2367 0.4745 0.2482 0.030 Uiso 1 1 calc R . .
C4 C 0.20125(14) 0.42258(15) 0.2481(3) 0.0269(13) Uani 1 1 d . . .
H4 H 0.2146 0.4160 0.2195 0.032 Uiso 1 1 calc R . .
C5 C 0.16864(14) 0.39748(14) 0.2716(3) 0.0240(12) Uani 1 1 d . . .
H5 H 0.1595 0.3736 0.2587 0.029 Uiso 1 1 calc R . .
C6 C 0.14870(13) 0.40675(13) 0.3144(3) 0.0209(12) Uani 1 1 d . . .
C7 C 0.11130(14) 0.37941(13) 0.3296(3) 0.0232(12) Uani 1 1 d . . .
C8 C 0.10203(14) 0.35929(13) 0.3917(3) 0.0252(13) Uani 1 1 d . . .
C9 C 0.06671(15) 0.33348(15) 0.4010(3) 0.0332(14) Uani 1 1 d . . .
H9 H 0.0599 0.3201 0.4427 0.040 Uiso 1 1 calc R . .
C10 C 0.04174(15) 0.32713(14) 0.3515(3) 0.0343(15) Uani 1 1 d . . .
H10 H 0.0180 0.3096 0.3592 0.041 Uiso 1 1 calc R . .
C11 C 0.05109(15) 0.34621(15) 0.2904(3) 0.0332(15) Uani 1 1 d . . .
H11 H 0.0336 0.3414 0.2562 0.040 Uiso 1 1 calc R . .
C12 C 0.08592(14) 0.37255(14) 0.2780(3) 0.0270(13) Uani 1 1 d . . .
C13 C 0.21065(13) 0.50590(14) 0.3256(3) 0.0214(12) Uani 1 1 d . . .
C14 C 0.24214(14) 0.52538(15) 0.3642(3) 0.0287(13) Uani 1 1 d . . .
C15 C 0.25328(16) 0.56032(16) 0.3796(3) 0.0402(16) Uani 1 1 d . . .
H15 H 0.2740 0.5734 0.4065 0.048 Uiso 1 1 calc R . .
C16 C 0.23526(18) 0.57652(16) 0.3572(4) 0.0447(17) Uani 1 1 d . . .
H16 H 0.2429 0.6001 0.3701 0.054 Uiso 1 1 calc R . .
C17 C 0.20572(16) 0.55809(15) 0.3153(3) 0.0372(15) Uani 1 1 d . . .
H17 H 0.1938 0.5696 0.2983 0.045 Uiso 1 1 calc R . .
C18 C 0.19342(15) 0.52324(15) 0.2981(3) 0.0275(13) Uani 1 1 d . . .
C19 C 0.12929(15) 0.36410(15) 0.4456(3) 0.0306(14) Uani 1 1 d . . .
H19 H 0.1509 0.3872 0.4360 0.037 Uiso 1 1 calc R . .
C20 C 0.1392(2) 0.33520(19) 0.4374(4) 0.0503(18) Uani 1 1 d . . .
H20A H 0.1491 0.3367 0.3909 0.075 Uiso 1 1 calc R . .
H20B H 0.1182 0.3121 0.4434 0.075 Uiso 1 1 calc R . .
H20C H 0.1567 0.3385 0.4727 0.075 Uiso 1 1 calc R . .
C21 C 0.11815(17) 0.36519(18) 0.5201(3) 0.0411(16) Uani 1 1 d . . .
H21A H 0.1102 0.3824 0.5237 0.062 Uiso 1 1 calc R . .
H21B H 0.1382 0.3720 0.5514 0.062 Uiso 1 1 calc R . .
H21C H 0.0989 0.3419 0.5333 0.062 Uiso 1 1 calc R . .
C22 C 0.09555(16) 0.39296(16) 0.2099(3) 0.0334(14) Uani 1 1 d . . .
H22 H 0.1213 0.4104 0.2115 0.040 Uiso 1 1 calc R . .
C23 C 0.0893(3) 0.3683(2) 0.1479(4) 0.079(3) Uani 1 1 d . . .
H23A H 0.0987 0.3823 0.1054 0.119 Uiso 1 1 calc R . .
H23B H 0.0640 0.3521 0.1424 0.119 Uiso 1 1 calc R . .
H23C H 0.1012 0.3549 0.1564 0.119 Uiso 1 1 calc R . .
C24 C 0.07623(18) 0.4134(2) 0.1986(4) 0.0532(19) Uani 1 1 d . . .
H24A H 0.0828 0.4253 0.1533 0.080 Uiso 1 1 calc R . .
H24B H 0.0827 0.4310 0.2356 0.080 Uiso 1 1 calc R . .
H24C H 0.0508 0.3972 0.1997 0.080 Uiso 1 1 calc R . .
C25 C 0.26537(14) 0.51044(16) 0.3852(3) 0.0310(14) Uani 1 1 d . . .
H25A H 0.2513 0.4843 0.3802 0.037 Uiso 1 1 calc R . .
C26 C 0.27878(16) 0.51876(18) 0.4600(3) 0.0418(16) Uani 1 1 d . . .
H26A H 0.2589 0.5122 0.4917 0.063 Uiso 1 1 calc R . .
H26B H 0.2955 0.5440 0.4644 0.063 Uiso 1 1 calc R . .
H26C H 0.2905 0.5054 0.4721 0.063 Uiso 1 1 calc R . .
C27 C 0.29694(15) 0.52404(18) 0.3351(3) 0.0431(17) Uani 1 1 d . . .
H27A H 0.2884 0.5181 0.2871 0.065 Uiso 1 1 calc R . .
H27B H 0.3110 0.5130 0.3467 0.065 Uiso 1 1 calc R . .
H27C H 0.3115 0.5496 0.3397 0.065 Uiso 1 1 calc R . .
C28 C 0.16334(15) 0.50454(15) 0.2458(3) 0.0306(13) Uani 1 1 d . . .
H28 H 0.1471 0.4804 0.2640 0.037 Uiso 1 1 calc R . .
C29 C 0.17722(18) 0.50076(19) 0.1753(3) 0.0432(16) Uani 1 1 d . . .
H29A H 0.1887 0.4867 0.1807 0.065 Uiso 1 1 calc R . .
H29B H 0.1943 0.5241 0.1575 0.065 Uiso 1 1 calc R . .
H29C H 0.1576 0.4891 0.1425 0.065 Uiso 1 1 calc R . .
C30 C 0.14200(17) 0.52281(18) 0.2347(3) 0.0404(16) Uani 1 1 d . . .
H30A H 0.1334 0.5259 0.2797 0.061 Uiso 1 1 calc R . .
H30B H 0.1220 0.5084 0.2041 0.061 Uiso 1 1 calc R . .
H30C H 0.1569 0.5458 0.2132 0.061 Uiso 1 1 calc R . .
C31 C 0.08728(13) 0.50151(13) 0.4892(2) 0.0161(11) Uani 1 1 d . . .
C32 C 0.06110(13) 0.47568(12) 0.5336(2) 0.0159(11) Uani 1 1 d . . .
C33 C 0.03700(13) 0.48326(14) 0.5651(3) 0.0220(12) Uani 1 1 d . . .
H33 H 0.0193 0.4661 0.5944 0.026 Uiso 1 1 calc R . .
C34 C 0.03798(13) 0.51485(13) 0.5552(3) 0.0200(12) Uani 1 1 d . . .
H34 H 0.0221 0.5198 0.5794 0.024 Uiso 1 1 calc R . .
C35 C 0.06219(13) 0.53915(13) 0.5098(3) 0.0198(12) Uani 1 1 d . . .
H35 H 0.0625 0.5607 0.5019 0.024 Uiso 1 1 calc R . .
C36 C 0.08616(13) 0.53255(13) 0.4753(3) 0.0200(12) Uani 1 1 d . . .
C37 C 0.10863(14) 0.55801(13) 0.4195(3) 0.0196(12) Uani 1 1 d . . .
C38 C 0.14263(14) 0.58604(14) 0.4334(3) 0.0238(12) Uani 1 1 d . . .
C39 C 0.16175(15) 0.60911(14) 0.3797(3) 0.0301(14) Uani 1 1 d . . .
H39 H 0.1849 0.6279 0.3885 0.036 Uiso 1 1 calc R . .
C40 C 0.14761(16) 0.60503(15) 0.3144(3) 0.0337(14) Uani 1 1 d . . .
H40 H 0.1611 0.6208 0.2782 0.040 Uiso 1 1 calc R . .
C41 C 0.11379(16) 0.57815(15) 0.3009(3) 0.0301(14) Uani 1 1 d . . .
H41 H 0.1042 0.5759 0.2556 0.036 Uiso 1 1 calc R . .
C42 C 0.09359(14) 0.55440(14) 0.3522(3) 0.0234(12) Uani 1 1 d . . .
C43 C 0.05591(13) 0.43954(13) 0.5429(3) 0.0196(12) Uani 1 1 d . . .
C44 C 0.06288(14) 0.42867(14) 0.6068(3) 0.0229(12) Uani 1 1 d . . .
C45 C 0.05597(16) 0.39429(14) 0.6135(3) 0.0317(14) Uani 1 1 d . . .
H45 H 0.0610 0.3869 0.6563 0.038 Uiso 1 1 calc R . .
C46 C 0.04194(16) 0.37071(15) 0.5591(3) 0.0356(15) Uani 1 1 d . . .
H46 H 0.0380 0.3475 0.5642 0.043 Uiso 1 1 calc R . .
C47 C 0.03360(15) 0.38075(15) 0.4974(3) 0.0320(14) Uani 1 1 d . . .
H47 H 0.0232 0.3641 0.4609 0.038 Uiso 1 1 calc R . .
C48 C 0.04011(14) 0.41498(14) 0.4878(3) 0.0239(12) Uani 1 1 d . . .
C49 C 0.15806(14) 0.59344(14) 0.5070(3) 0.0258(13) Uani 1 1 d . . .
H49 H 0.1448 0.5713 0.5347 0.031 Uiso 1 1 calc R . .
C50 C 0.15242(16) 0.62182(15) 0.5415(3) 0.0351(15) Uani 1 1 d . . .
H50A H 0.1614 0.6257 0.5893 0.053 Uiso 1 1 calc R . .
H50B H 0.1273 0.6140 0.5422 0.053 Uiso 1 1 calc R . .
H50C H 0.1650 0.6438 0.5151 0.053 Uiso 1 1 calc R . .
C51 C 0.19664(15) 0.60403(16) 0.5089(3) 0.0364(15) Uani 1 1 d . . .
H51A H 0.2001 0.5867 0.4832 0.055 Uiso 1 1 calc R . .
H51B H 0.2040 0.6049 0.5574 0.055 Uiso 1 1 calc R . .
H51C H 0.2107 0.6272 0.4875 0.055 Uiso 1 1 calc R . .
C52 C 0.05648(14) 0.52517(15) 0.3353(3) 0.0297(13) Uani 1 1 d . . .
H52 H 0.0448 0.5141 0.3804 0.036 Uiso 1 1 calc R . .
C53 C 0.03461(17) 0.5393(2) 0.3009(3) 0.0464(17) Uani 1 1 d . . .
H53A H 0.0362 0.5587 0.3287 0.070 Uiso 1 1 calc R . .
H53B H 0.0100 0.5205 0.2980 0.070 Uiso 1 1 calc R . .
H53C H 0.0436 0.5477 0.2540 0.070 Uiso 1 1 calc R . .
C54 C 0.05594(16) 0.49642(16) 0.2902(3) 0.0391(15) Uani 1 1 d . . .
H54A H 0.0688 0.4865 0.3136 0.059 Uiso 1 1 calc R . .
H54B H 0.0671 0.5064 0.2453 0.059 Uiso 1 1 calc R . .
H54C H 0.0316 0.4778 0.2825 0.059 Uiso 1 1 calc R . .
C55 C 0.07489(14) 0.45209(14) 0.6707(3) 0.0240(12) Uani 1 1 d . . .
H55 H 0.0816 0.4765 0.6556 0.029 Uiso 1 1 calc R . .
C56 C 0.04453(15) 0.43974(16) 0.7227(3) 0.0340(14) Uani 1 1 d . . .
H56A H 0.0245 0.4398 0.7001 0.051 Uiso 1 1 calc R . .
H56B H 0.0522 0.4557 0.7628 0.051 Uiso 1 1 calc R . .
H56C H 0.0375 0.4159 0.7384 0.051 Uiso 1 1 calc R . .
C57 C 0.10664(16) 0.45374(17) 0.7076(3) 0.0389(16) Uani 1 1 d . . .
H57A H 0.1262 0.4617 0.6746 0.058 Uiso 1 1 calc R . .
H57B H 0.1003 0.4303 0.7249 0.058 Uiso 1 1 calc R . .
H57C H 0.1137 0.4702 0.7467 0.058 Uiso 1 1 calc R . .
C58 C 0.02745(15) 0.42443(15) 0.4222(3) 0.0295(13) Uani 1 1 d . . .
H58A H 0.0421 0.4504 0.4153 0.035 Uiso 1 1 calc R . .
C59 C -0.01120(17) 0.41514(19) 0.4299(4) 0.0440(17) Uani 1 1 d . . .
H59A H -0.0191 0.4209 0.3867 0.066 Uiso 1 1 calc R . .
H59B H -0.0132 0.4287 0.4684 0.066 Uiso 1 1 calc R . .
H59C H -0.0259 0.3900 0.4396 0.066 Uiso 1 1 calc R . .
C60 C 0.03090(17) 0.40638(18) 0.3571(3) 0.0404(16) Uani 1 1 d . . .
H60A H 0.0551 0.4109 0.3533 0.061 Uiso 1 1 calc R . .
H60B H 0.0251 0.4157 0.3159 0.061 Uiso 1 1 calc R . .
H60C H 0.0147 0.3810 0.3604 0.061 Uiso 1 1 calc R . .
C61 C 0.16542(13) 0.47071(14) 0.4957(3) 0.0217(12) Uani 1 1 d . . .
C62 C 0.18374(14) 0.45525(14) 0.5332(3) 0.0234(12) Uani 1 1 d . . .
C63 C 0.20246(14) 0.44200(14) 0.4975(3) 0.0251(13) Uani 1 1 d . . .
H63 H 0.2056 0.4452 0.4486 0.030 Uiso 1 1 calc R . .
C64 C 0.21648(15) 0.42434(16) 0.5329(3) 0.0336(14) Uani 1 1 d . . .
H64 H 0.2292 0.4157 0.5078 0.040 Uiso 1 1 calc R . .
C65 C 0.21233(15) 0.41911(16) 0.6036(3) 0.0337(14) Uani 1 1 d . . .
H65 H 0.2216 0.4064 0.6271 0.040 Uiso 1 1 calc R . .
C66 C 0.19466(18) 0.43244(17) 0.6397(3) 0.0395(16) Uani 1 1 d . . .
H66 H 0.1918 0.4292 0.6887 0.047 Uiso 1 1 calc R . .
C67 C 0.18099(17) 0.45059(17) 0.6056(3) 0.0387(16) Uani 1 1 d . . .
H67 H 0.1694 0.4602 0.6318 0.046 Uiso 1 1 calc R . .
C68 C 0.15948(13) 0.49688(14) 0.5175(3) 0.0220(12) Uani 1 1 d . . .
C69 C 0.17687(14) 0.52101(13) 0.5772(3) 0.0225(12) Uani 1 1 d . . .
C70 C 0.21295(15) 0.53576(15) 0.5887(3) 0.0313(14) Uani 1 1 d . . .
H70 H 0.2264 0.5300 0.5585 0.038 Uiso 1 1 calc R . .
C71 C 0.22929(16) 0.55865(15) 0.6436(3) 0.0343(15) Uani 1 1 d . . .
H71 H 0.2538 0.5682 0.6509 0.041 Uiso 1 1 calc R . .
C72 C 0.21014(16) 0.56771(15) 0.6880(3) 0.0316(14) Uani 1 1 d . . .
H72 H 0.2213 0.5831 0.7262 0.038 Uiso 1 1 calc R . .
C73 C 0.17461(15) 0.55406(14) 0.6759(3) 0.0283(13) Uani 1 1 d . . .
H73 H 0.1613 0.5604 0.7056 0.034 Uiso 1 1 calc R . .
C74 C 0.15815(14) 0.53128(13) 0.6207(3) 0.0216(12) Uani 1 1 d . . .
H74 H 0.1338 0.5225 0.6124 0.026 Uiso 1 1 calc R . .
C75 C 0.3730(2) 0.4203(2) 0.4007(4) 0.065(2) Uiso 1 1 d D . .
C76 C 0.36562(18) 0.44941(18) 0.4259(4) 0.0510(18) Uiso 1 1 d D A .
C77 C 0.3308(3) 0.4452(3) 0.4098(6) 0.111(4) Uiso 1 1 d D . .
C78A C 0.2979(3) 0.4163(4) 0.4140(8) 0.070(5) Uiso 0.50 1 d PD A 1
C78B C 0.3128(3) 0.4339(4) 0.3458(7) 0.051(4) Uiso 0.50 1 d PD A 2
C79 C 0.2717(3) 0.4216(3) 0.3585(6) 0.100(3) Uiso 1 1 d D . .
C80 C 0.2436(3) 0.3873(3) 0.3833(6) 0.109(4) Uiso 1 1 d D A .
C81 C 0.3115(6) 0.5979(6) 0.2094(12) 0.116(8) Uiso 0.50 1 d PD . .
C82 C 0.2763(3) 0.5671(3) 0.1748(7) 0.123(4) Uiso 1 1 d D . .
C83 C 0.2657(7) 0.5925(6) 0.1344(13) 0.126(9) Uiso 0.50 1 d PD . .
C84 C 0.2848(6) 0.6269(6) 0.1948(14) 0.122(8) Uiso 0.50 1 d PD . .
C85 C 0.2748(5) 0.6526(6) 0.1589(17) 0.138(10) Uiso 0.50 1 d PD . .
C86 C 0.3333 0.6667 0.3750(15) 0.076(9) Uiso 0.50 3 d SPD . .
C87 C 0.3333 0.6667 0.4535(17) 0.139(17) Uiso 0.50 3 d SPD . .
C88 C 0.3425(10) 0.6440(9) 0.4958(16) 0.116(12) Uiso 0.33 1 d PD . .
C89 C 0.3308(13) 0.6450(6) 0.5701(18) 0.137(15) Uiso 0.33 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 0.0181 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'
Ge Ge -1.0885 0.8855 '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
C1 Ge1 C61 109.2(2) . .
C1 Ge1 Ge2 134.81(15) . .
C61 Ge1 Ge2 74.00(15) . .
C31 Ge2 C68 111.0(2) . .
C31 Ge2 Ge1 132.04(14) . .
C68 Ge2 Ge1 74.22(15) . .
C2 C1 C6 119.3(5) . .
C2 C1 Ge1 125.8(4) . .
C6 C1 Ge1 114.8(4) . .
C1 C2 C3 119.1(5) . .
C1 C2 C13 122.0(4) . .
C3 C2 C13 118.8(5) . .
C4 C3 C2 121.1(5) . .
C3 C4 C5 120.0(5) . .
C4 C5 C6 120.7(5) . .
C5 C6 C1 119.5(5) . .
C5 C6 C7 118.4(5) . .
C1 C6 C7 122.0(4) . .
C12 C7 C8 120.6(5) . .
C12 C7 C6 117.8(5) . .
C8 C7 C6 121.4(5) . .
C9 C8 C7 118.0(5) . .
C9 C8 C19 120.1(5) . .
C7 C8 C19 121.8(5) . .
C10 C9 C8 121.6(6) . .
C9 C10 C11 120.1(5) . .
C10 C11 C12 121.1(6) . .
C11 C12 C7 118.5(5) . .
C11 C12 C22 120.0(5) . .
C7 C12 C22 121.5(5) . .
C18 C13 C14 119.5(5) . .
C18 C13 C2 118.9(5) . .
C14 C13 C2 121.5(5) . .
C15 C14 C13 118.4(5) . .
C15 C14 C25 118.7(5) . .
C13 C14 C25 122.8(5) . .
C16 C15 C14 122.0(6) . .
C15 C16 C17 119.5(6) . .
C18 C17 C16 121.1(6) . .
C17 C18 C13 119.1(5) . .
C17 C18 C28 120.4(5) . .
C13 C18 C28 120.4(5) . .
C8 C19 C21 113.8(5) . .
C8 C19 C20 110.1(5) . .
C21 C19 C20 110.5(5) . .
C12 C22 C24 113.3(5) . .
C12 C22 C23 110.7(6) . .
C24 C22 C23 110.3(6) . .
C14 C25 C26 114.1(5) . .
C14 C25 C27 109.6(5) . .
C26 C25 C27 109.3(5) . .
C30 C28 C29 108.5(5) . .
C30 C28 C18 113.7(5) . .
C29 C28 C18 110.8(5) . .
C36 C31 C32 118.5(4) . .
C36 C31 Ge2 114.8(4) . .
C32 C31 Ge2 126.7(4) . .
C33 C32 C31 118.4(4) . .
C33 C32 C43 118.0(4) . .
C31 C32 C43 123.3(4) . .
C34 C33 C32 122.2(5) . .
C35 C34 C33 119.4(5) . .
C34 C35 C36 120.8(5) . .
C35 C36 C31 120.4(5) . .
C35 C36 C37 117.8(4) . .
C31 C36 C37 121.6(4) . .
C38 C37 C42 120.0(5) . .
C38 C37 C36 122.0(5) . .
C42 C37 C36 117.9(5) . .
C39 C38 C37 119.1(5) . .
C39 C38 C49 119.1(5) . .
C37 C38 C49 121.6(5) . .
C40 C39 C38 120.9(5) . .
C39 C40 C41 120.4(5) . .
C40 C41 C42 121.2(5) . .
C41 C42 C37 118.4(5) . .
C41 C42 C52 119.7(5) . .
C37 C42 C52 121.9(5) . .
C44 C43 C48 120.0(5) . .
C44 C43 C32 121.3(5) . .
C48 C43 C32 118.3(4) . .
C45 C44 C43 118.9(5) . .
C45 C44 C55 118.4(5) . .
C43 C44 C55 122.5(5) . .
C46 C45 C44 121.2(5) . .
C47 C46 C45 120.1(5) . .
C46 C47 C48 121.1(5) . .
C47 C48 C43 118.5(5) . .
C47 C48 C58 120.0(5) . .
C43 C48 C58 121.2(5) . .
C51 C49 C38 113.4(5) . .
C51 C49 C50 110.4(5) . .
C38 C49 C50 109.7(4) . .
C54 C52 C42 112.8(5) . .
C54 C52 C53 109.7(5) . .
C42 C52 C53 112.0(5) . .
C44 C55 C56 110.0(4) . .
C44 C55 C57 113.9(5) . .
C56 C55 C57 109.0(5) . .
C48 C58 C60 113.1(5) . .
C48 C58 C59 110.7(5) . .
C60 C58 C59 108.8(5) . .
C68 C61 C62 128.0(5) . .
C68 C61 Ge1 106.2(4) . .
C62 C61 Ge1 124.6(4) . .
C63 C62 C67 116.8(5) . .
C63 C62 C61 121.4(5) . .
C67 C62 C61 121.6(5) . .
C64 C63 C62 120.6(5) . .
C65 C64 C63 121.3(5) . .
C66 C65 C64 119.0(5) . .
C65 C66 C67 120.5(6) . .
C66 C67 C62 121.7(6) . .
C61 C68 C69 126.2(5) . .
C61 C68 Ge2 105.4(4) . .
C69 C68 Ge2 128.1(4) . .
C74 C69 C70 118.0(5) . .
C74 C69 C68 121.1(5) . .
C70 C69 C68 120.8(5) . .
C71 C70 C69 120.9(5) . .
C70 C71 C72 120.5(6) . .
C73 C72 C71 119.0(5) . .
C72 C73 C74 120.6(5) . .
C73 C74 C69 120.8(5) . .
C77 C76 C75 117.6(7) . .
C78A C77 C78B 65.0(10) . .
C78A C77 C76 130.5(11) . .
C78B C77 C76 126.1(10) . .
C77 C78A C79 108.4(11) . .
C77 C78B C79 108.7(10) . .
C80 C79 C78B 127.8(10) . .
C80 C79 C78A 86.2(8) . .
C78B C79 C78A 54.0(8) . .
C83 C81 C85 138(3) 15 15
C83 C81 C84 76(2) 15 15
C85 C81 C84 62.2(13) 15 15
C83 C81 C82 120(2) 15 .
C85 C81 C82 63.1(10) 15 .
C84 C81 C82 92.5(14) 15 .
C83 C81 C85 44.1(15) 15 2_665
C85 C81 C85 96.1(18) 15 2_665
C84 C81 C85 35.6(11) 15 2_665
C82 C81 C85 119.6(18) . 2_665
C85 C82 C81 53.7(11) 15 .
C85 C82 C83 43.2(12) 15 .
C81 C82 C83 96.0(12) . .
C85 C83 C81 89(2) 15 14_455
C85 C83 C82 67.9(12) 15 .
C81 C83 C82 156(2) 14_455 .
C85 C83 C84 33.6(11) 15 .
C81 C83 C84 60.5(17) 14_455 .
C82 C83 C84 95.6(14) . .
C85 C84 C85 131(2) 15 .
C85 C84 C81 79(2) 15 14_455
C85 C84 C81 55.0(12) . 14_455
C85 C84 C83 40.5(17) 15 .
C85 C84 C83 98.3(14) . .
C81 C84 C83 43.3(11) 14_455 .
C84 C85 C83 106(2) 14_455 14_455
C84 C85 C81 120(3) 14_455 14_455
C83 C85 C81 130(2) 14_455 14_455
C84 C85 C84 120(3) 14_455 .
C83 C85 C84 109(3) 14_455 .
C81 C85 C84 62.8(14) 14_455 .
C84 C85 C82 145(3) 14_455 14_455
C83 C85 C82 68.9(13) 14_455 14_455
C81 C85 C82 63.3(11) 14_455 14_455
C84 C85 C82 92.9(14) . 14_455
C84 C85 C81 65.2(19) 14_455 3_565
C83 C85 C81 46.8(14) 14_455 3_565
C81 C85 C81 173(2) 14_455 3_565
C84 C85 C81 110.9(19) . 3_565
C82 C85 C81 115.3(19) 14_455 3_565
C88 C87 C88 93(2) 3_565 2_665
C88 C87 C88 93(2) 3_565 .
C88 C87 C88 93(2) 2_665 .
C88 C87 C86 123.1(17) 3_565 .
C88 C87 C86 123.1(18) 2_665 .
C88 C87 C86 123.1(17) . .
C87 C88 C89 106(3) . .
C88 C89 C89 89(2) . 2_665
C88 C89 C89 107.4(12) . 3_565
C89 C89 C89 60.000(12) 2_665 3_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ge1 C1 2.004(5) .
Ge1 C61 2.022(5) .
Ge1 Ge2 2.4708(9) .
Ge2 C31 2.003(5) .
Ge2 C68 2.027(5) .
C1 C2 1.401(7) .
C1 C6 1.411(7) .
C2 C3 1.407(7) .
C2 C13 1.499(7) .
C3 C4 1.374(8) .
C4 C5 1.375(8) .
C5 C6 1.401(7) .
C6 C7 1.501(7) .
C7 C12 1.407(8) .
C7 C8 1.417(8) .
C8 C9 1.401(8) .
C8 C19 1.516(8) .
C9 C10 1.371(8) .
C10 C11 1.379(9) .
C11 C12 1.402(8) .
C12 C22 1.522(8) .
C13 C18 1.417(8) .
C13 C14 1.418(8) .
C14 C15 1.389(8) .
C14 C25 1.518(8) .
C15 C16 1.371(9) .
C16 C17 1.391(9) .
C17 C18 1.385(8) .
C18 C28 1.530(8) .
C19 C21 1.521(8) .
C19 C20 1.542(8) .
C22 C24 1.530(9) .
C22 C23 1.538(9) .
C25 C26 1.528(8) .
C25 C27 1.541(8) .
C28 C30 1.523(8) .
C28 C29 1.528(8) .
C31 C36 1.413(7) .
C31 C32 1.425(7) .
C32 C33 1.396(7) .
C32 C43 1.497(7) .
C33 C34 1.380(7) .
C34 C35 1.376(7) .
C35 C36 1.392(7) .
C36 C37 1.506(7) .
C37 C38 1.406(8) .
C37 C42 1.424(7) .
C38 C39 1.394(8) .
C38 C49 1.530(8) .
C39 C40 1.371(8) .
C40 C41 1.383(8) .
C41 C42 1.386(8) .
C42 C52 1.522(8) .
C43 C44 1.406(7) .
C43 C48 1.420(7) .
C44 C45 1.389(8) .
C44 C55 1.516(8) .
C45 C46 1.381(8) .
C46 C47 1.376(8) .
C47 C48 1.395(8) .
C48 C58 1.515(8) .
C49 C51 1.517(8) .
C49 C50 1.538(8) .
C52 C54 1.522(8) .
C52 C53 1.529(8) .
C55 C56 1.531(7) .
C55 C57 1.533(8) .
C58 C60 1.528(8) .
C58 C59 1.542(8) .
C61 C68 1.365(7) .
C61 C62 1.474(7) .
C62 C63 1.401(7) .
C62 C67 1.401(8) .
C63 C64 1.386(8) .
C64 C65 1.374(8) .
C65 C66 1.371(8) .
C66 C67 1.380(8) .
C68 C69 1.487(7) .
C69 C74 1.396(7) .
C69 C70 1.397(8) .
C70 C71 1.384(8) .
C71 C72 1.389(8) .
C72 C73 1.383(8) .
C73 C74 1.387(8) .
C75 C76 1.546(9) .
C76 C77 1.477(10) .
C77 C78A 1.368(14) .
C77 C78B 1.411(13) .
C78A C79 1.669(14) .
C78B C79 1.624(13) .
C79 C80 1.470(12) .
C81 C83 1.24(3) 15
C81 C85 1.45(3) 15
C81 C84 1.57(3) 15
C81 C82 1.602(16) .
C81 C85 1.70(3) 2_665
C82 C85 1.600(18) 15
C82 C83 1.610(17) .
C83 C85 1.18(3) 15
C83 C81 1.24(3) 14_455
C83 C84 1.75(3) .
C84 C85 1.01(2) 15
C84 C85 1.561(18) .
C84 C81 1.57(3) 14_455
C85 C84 1.01(2) 14_455
C85 C83 1.18(3) 14_455
C85 C81 1.45(3) 14_455
C85 C82 1.600(18) 14_455
C85 C81 1.70(3) 3_565
C86 C87 1.51(2) .
C87 C88 1.486(19) 3_565
C87 C88 1.486(19) 2_665
C87 C88 1.486(19) .
C88 C89 1.52(2) .
C89 C89 1.56(2) 2_665
C89 C89 1.56(2) 3_565
