#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/66/4506647.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_4506647
loop_
_publ_author_name
'Tang, Liqiu'
'Ren, Xiaoyan'
'Inge, A. Ken'
'Willhammar, Tom'
'Grüner, Daniel'
'Yu, Jihong'
'Zou, Xiaodong'
_publ_section_title
;
 A Stacking Faults-Containing Silicogermanate with 24-Ring Channels and
 UnbranchedZweierSilica Double Chains
;
_journal_issue                   7
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3714
_journal_paper_doi               10.1021/cg300519t
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'C1.46 H7.32 Ge13.54 N1.46 O40 Si4.46'
_chemical_formula_weight         1793.98
_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                 98.30(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   35.625(7)
_cell_length_b                   28.580(6)
_cell_length_c                   10.403(2)
_cell_measurement_temperature    293(2)
_cell_volume                     10481(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0914
_diffrn_reflns_av_sigmaI/netI    0.1212
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            30123
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         4.08
_exptl_absorpt_coefficient_mu    7.836
_exptl_absorpt_correction_T_max  0.1196
_exptl_absorpt_correction_T_min  0.0979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.273
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod-like
_exptl_crystal_F_000             6736
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_platon_squeeze_details
;
;
_refine_diff_density_max         2.284
_refine_diff_density_min         -2.876
_refine_diff_density_rms         0.322
_refine_ls_extinction_coef       0.00031(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     610
_refine_ls_number_reflns         9554
_refine_ls_number_restraints     71
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.1255
_refine_ls_R_factor_gt           0.0885
_refine_ls_shift/su_max          0.100
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1755P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2511
_refine_ls_wR_factor_ref         0.2785
_reflns_number_gt                5494
_reflns_number_total             9554
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             4506377
_cod_data_source_file            cg300519t_si_002.cif
_cod_data_source_block           SU-JU-14
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C1.46 H7.32 Ge13.54 N1.46 O40.00 Si4.46'
_cod_database_code               4506647
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
_atom_site_disorder_group
Ge1 Ge 0.40512(3) 0.36967(4) 0.45361(12) 0.0129(3) Uani 0.7320(0) 1 d P 1
Ge2 Ge 0.31278(3) 0.40554(4) 0.26731(11) 0.0140(3) Uani 0.7320(0) 1 d P 1
Ge3 Ge 0.31268(4) 0.40513(4) 0.54776(11) 0.0141(3) Uani 0.7320(0) 1 d P 1
Ge4 Ge 0.34803(4) 0.30795(5) 0.28114(13) 0.0193(3) Uani 0.6588(1) 1 d P 1
Si4 Si 0.34803(4) 0.30795(5) 0.28114(13) 0.0193(3) Uani 0.0731(1) 1 d P 1
Ge5 Ge 0.34818(4) 0.30761(5) 0.56898(13) 0.0190(3) Uani 0.6549(1) 1 d P 1
Si5 Si 0.34818(4) 0.30761(5) 0.56898(13) 0.0190(3) Uani 0.0770(1) 1 d P 1
Ge6 Ge 0.38724(4) 0.46081(5) 0.30041(13) 0.0194(3) Uani 0.6992(1) 1 d P 1
Si6 Si 0.38724(4) 0.46081(5) 0.30041(13) 0.0194(3) Uani 0.0328(1) 1 d P 1
Ge7 Ge 0.38721(4) 0.46045(5) 0.59126(12) 0.0191(3) Uani 0.7034(1) 1 d P 1
Si7 Si 0.38721(4) 0.46045(5) 0.59126(12) 0.0191(3) Uani 0.0286(1) 1 d P 1
Ge8 Ge 0.44134(3) 0.21680(4) -0.02915(12) 0.0107(3) Uani 0.7320(0) 1 d P 1
Ge9 Ge 0.11914(3) 0.37730(4) 0.19832(11) 0.0101(3) Uani 0.7320(0) 1 d P 1
Ge10 Ge 0.11914(3) 0.37688(4) 0.91939(11) 0.0101(3) Uani 0.7320(0) 1 d P 1
Ge11 Ge 0.36590(4) 0.22892(5) 0.07708(13) 0.0178(3) Uani 0.6625(1) 1 d P 1
Si11 Si 0.36590(4) 0.22892(5) 0.07708(13) 0.0178(3) Uani 0.0695(1) 1 d P 1
Ge12 Ge 0.36577(4) 0.22853(5) 0.79016(13) 0.0167(3) Uani 0.6506(1) 1 d P 1
Si12 Si 0.36577(4) 0.22853(5) 0.79016(13) 0.0167(3) Uani 0.0814(1) 1 d P 1
Ge13 Ge 0.46731(4) 0.12927(5) 0.12875(12) 0.0145(3) Uani 0.6557(1) 1 d P 1
Si13 Si 0.46731(4) 0.12927(5) 0.12875(12) 0.0145(3) Uani 0.0763(1) 1 d P 1
Ge14 Ge 0.46745(4) 0.12918(5) 0.83990(12) 0.0151(3) Uani 0.6574(1) 1 d P 1
Si14 Si 0.46745(4) 0.12918(5) 0.83990(12) 0.0151(3) Uani 0.0745(1) 1 d P 1
O1 O 0.4172(2) 0.4137(3) 0.3307(7) 0.019(2) Uani 0.7320(0) 1 d P 1
O2 O 0.3938(2) 0.3242(3) 0.3169(8) 0.019(2) Uani 0.7320(0) 1 d P 1
O3 O 0.3943(2) 0.3251(3) 0.5802(8) 0.020(2) Uani 0.7320(0) 1 d P 1
O4 O 0.4171(2) 0.4125(3) 0.5898(7) 0.020(2) Uani 0.7320(0) 1 d P 1
O5 O 0.4539(2) 0.3465(3) 0.4783(7) 0.0138(15) Uani 0.7320(0) 1 d PU 1
O6 O 0.3521(2) 0.3895(3) 0.4291(7) 0.0176(19) Uani 0.7320(0) 1 d P 1
O7 O 0.2863(2) 0.4188(3) 0.3955(8) 0.022(2) Uani 0.7320(0) 1 d P 1
O8 O 0.3430(3) 0.4473(3) 0.2185(8) 0.024(2) Uani 0.7320(0) 1 d P 1
O9 O 0.3175(2) 0.3487(3) 0.2090(8) 0.019(2) Uani 0.7320(0) 1 d P 1
O10 O 0.3423(3) 0.4465(3) 0.6340(8) 0.025(2) Uani 0.7320(0) 1 d P 1
O11 O 0.3170(2) 0.3485(3) 0.6117(8) 0.023(2) Uani 0.7320(0) 1 d P 1
O12 O 0.3425(2) 0.2647(3) 0.1711(8) 0.021(2) Uani 0.7320(0) 1 d PU 1
O13 O 0.3322(2) 0.2860(3) 0.4170(8) 0.021(2) Uani 0.7320(0) 1 d P 1
O14 O 0.3415(2) 0.2601(3) 0.6730(8) 0.0252(18) Uani 0.7320(0) 1 d PU 1
O15 O 0.4077(3) 0.4976(3) 0.7030(9) 0.0281(19) Uani 0.7320(0) 1 d P 1
O16 O 0.3835(3) 0.4901(3) 0.4412(8) 0.025(2) Uani 0.7320(0) 1 d P 1
O17 O 0.4710(2) 0.1885(3) 0.8561(8) 0.0171(19) Uani 0.7320(0) 1 d P 1
O18 O 0.4131(2) 0.2449(3) 0.8277(8) 0.021(2) Uani 0.7320(0) 1 d P 1
O19 O 0.4140(2) 0.2460(3) 0.0849(8) 0.022(2) Uani 0.7320(0) 1 d P 1
O20 O 0.4703(2) 0.1890(3) 0.1134(8) 0.020(2) Uani 0.7320(0) 1 d P 1
O21 O 0.4737(2) 0.2665(3) -0.0158(10) 0.029(2) Uani 0.7320(0) 1 d P 1
O22 O 0.0926(2) 0.3371(3) 0.0455(7) 0.0120(18) Uani 0.7320(0) 1 d P 1
O23 O 0.1345(2) 0.4070(3) 0.0676(7) 0.0165(18) Uani 0.7320(0) 1 d PU 1
O24 O 0.0744(2) 0.3901(3) 0.2441(7) 0.0156(19) Uani 0.7320(0) 1 d P 1
O25 O 0.1413(2) 0.3271(3) 0.2702(7) 0.019(2) Uani 0.7320(0) 1 d P 1
O26 O 0.0746(2) 0.3909(3) 0.8287(8) 0.023(2) Uani 0.7320(0) 1 d P 1
O27 O 0.1419(2) 0.3271(3) 0.8697(7) 0.019(2) Uani 0.7320(0) 1 d P 1
O28 O 0.3411(2) 0.2345(3) -0.0789(7) 0.020(2) Uani 0.7320(0) 1 d P 1
O29 O 0.4775(2) 0.1014(3) -0.0099(7) 0.0162(19) Uani 0.7320(0) 1 d P 1
N1 N 0.454256(19) 0.24759(2) 0.61513(6) 0.057(4) Uiso 0.7320(0) 1 d P 1
HN1A H 0.4478 0.2761 0.5851 0.085 Uiso 0.7320(0) 1 calc PR 1
HN1B H 0.4787 0.2425 0.6102 0.085 Uiso 0.7320(0) 1 calc PR 1
HN1C H 0.4504 0.2454 0.6975 0.085 Uiso 0.7320(0) 1 calc PR 1
N2 N 0.452999(19) 0.24677(2) 0.33300(6) 0.056(4) Uiso 0.7320(0) 1 d PR 1
HN2A H 0.4428 0.2743 0.3483 0.084 Uiso 0.7320(0) 1 calc PR 1
HN2B H 0.4478 0.2401 0.2487 0.084 Uiso 0.7320(0) 1 calc PR 1
HN2C H 0.4780 0.2480 0.3563 0.084 Uiso 0.7320(0) 1 calc PR 1
C1 C 0.437215(19) 0.21074(2) 0.40748(6) 0.077(7) Uiso 0.7320(0) 1 d PR 1
H1A H 0.4126 0.2034 0.3590 0.093 Uiso 0.7320(0) 1 calc PR 1
H1B H 0.4529 0.1833 0.4015 0.093 Uiso 0.7320(0) 1 calc PR 1
C2 C 0.431510(19) 0.21319(2) 0.53829(6) 0.109(9) Uiso 0.7320(0) 1 d PR 1
H2A H 0.4369 0.1827 0.5777 0.130 Uiso 0.7320(0) 1 calc PR 1
H2B H 0.4050 0.2200 0.5412 0.130 Uiso 0.7320(0) 1 calc PR 1
Ge15 Ge 0.404145(19) 0.36879(2) 0.95175(6) 0.0353(11) Uani 0.2680(0) 1 d PR 2
Ge16 Ge 0.311710(19) 0.40555(2) 0.76474(6) 0.0300(11) Uani 0.2680(0) 1 d PR 2
Ge17 Ge 0.311851(19) 0.40547(2) 1.04644(6) 0.0282(10) Uani 0.2680(0) 1 d PR 2
Ge18 Ge 0.346223(19) 0.30737(2) 0.77737(6) 0.0252(12) Uani 0.1760(1) 1 d PR 2
Si18 Si 0.346223(19) 0.30737(2) 0.77737(6) 0.0252(12) Uani 0.0920(1) 1 d PR 2
Ge19 Ge 0.346090(19) 0.30712(2) 1.06686(6) 0.0227(12) Uani 0.1592(1) 1 d PR 2
Si19 Si 0.346090(19) 0.30712(2) 1.06686(6) 0.0227(12) Uani 0.1089(1) 1 d PR 2
Ge20 Ge 0.386735(19) 0.46024(2) 0.79740(6) 0.0256(12) Uani 0.1813(1) 1 d PR 2
Si20 Si 0.386735(19) 0.46024(2) 0.79740(6) 0.0256(12) Uani 0.0868(1) 1 d PR 2
Ge21 Ge 0.386693(19) 0.45996(2) 1.09086(6) 0.0388(14) Uani 0.2193(1) 1 d PR 2
Si21 Si 0.386693(19) 0.45996(2) 1.09086(6) 0.0388(14) Uani 0.0487(1) 1 d PR 2
Ge22 Ge 0.440318(19) 0.21893(2) 0.46974(6) 0.0398(12) Uani 0.2680(0) 1 d PR 2
Ge23 Ge 0.119543(19) 0.37632(2) 0.69958(6) 0.0303(10) Uani 0.2680(0) 1 d PR 2
Ge24 Ge 0.119331(19) 0.37630(2) 1.41825(6) 0.0317(11) Uani 0.2680(0) 1 d PR 2
Ge25 Ge 0.364441(19) 0.22890(2) 0.57460(6) 0.0215(12) Uani 0.1738(1) 1 d PR 2
Si25 Si 0.364441(19) 0.22890(2) 0.57460(6) 0.0215(12) Uani 0.0942(1) 1 d PR 2
Ge26 Ge 0.364565(19) 0.22854(2) 1.28774(6) 0.0180(11) Uani 0.1623(1) 1 d PR 2
Si26 Si 0.364565(19) 0.22854(2) 1.28774(6) 0.0180(11) Uani 0.1057(1) 1 d PR 2
Ge27 Ge 0.467335(19) 0.13186(2) 0.62716(6) 0.0359(14) Uani 0.2025(1) 1 d PR 2
Si27 Si 0.467335(19) 0.13186(2) 0.62716(6) 0.0359(14) Uani 0.0655(1) 1 d PR 2
Ge28 Ge 0.467450(19) 0.13160(2) 1.33863(6) 0.0267(12) Uani 0.1916(1) 1 d PR 2
Si28 Si 0.467450(19) 0.13160(2) 1.33863(6) 0.0267(12) Uani 0.0764(1) 1 d PR 2
O30 O 0.415469(19) 0.41287(2) 0.82643(6) 0.019(2) Uani 0.2680(0) 1 d PR 2
O31 O 0.393104(19) 0.32416(2) 0.81583(6) 0.019(2) Uani 0.2680(0) 1 d PR 2
O32 O 0.393300(19) 0.32553(2) 1.08135(6) 0.020(2) Uani 0.2680(0) 1 d PR 2
O33 O 0.415841(19) 0.41170(2) 1.08570(6) 0.020(2) Uani 0.2680(0) 1 d PR 2
O34 O 0.454150(19) 0.34651(2) 0.98058(6) 0.0138(15) Uani 0.2680(0) 1 d PRU 2
O35 O 0.350809(19) 0.38939(2) 0.92337(6) 0.0176(19) Uani 0.2680(0) 1 d PR 2
O36 O 0.285525(19) 0.41689(2) 0.89292(6) 0.022(2) Uani 0.2680(0) 1 d PR 2
O37 O 0.342447(19) 0.44781(2) 0.71185(6) 0.024(2) Uani 0.2680(0) 1 d PR 2
O38 O 0.315449(19) 0.34967(2) 0.70392(6) 0.019(2) Uani 0.2680(0) 1 d PR 2
O39 O 0.342265(19) 0.44605(2) 1.13747(6) 0.025(2) Uani 0.2680(0) 1 d PR 2
O40 O 0.314906(19) 0.34811(2) 1.10651(6) 0.023(2) Uani 0.2680(0) 1 d PR 2
O41 O 0.340918(19) 0.26523(2) 0.66563(6) 0.021(2) Uani 0.2680(0) 1 d PRU 2
O42 O 0.328906(19) 0.28657(2) 0.91209(6) 0.021(2) Uani 0.2680(0) 1 d PR 2
O43 O 0.339685(19) 0.25869(2) 1.17125(6) 0.0252(18) Uani 0.2680(0) 1 d PRU 2
O44 O 0.408994(19) 0.49585(2) 1.20768(6) 0.0281(19) Uani 0.2680(0) 1 d PR 2
O45 O 0.380583(19) 0.48960(2) 0.94159(6) 0.025(2) Uani 0.2680(0) 1 d PR 2
O46 O 0.469497(19) 0.19022(2) 1.35073(6) 0.0171(19) Uani 0.2680(0) 1 d PR 2
O47 O 0.409910(19) 0.24676(2) 1.32446(6) 0.021(2) Uani 0.2680(0) 1 d PR 2
O48 O 0.410776(19) 0.24724(2) 0.58794(6) 0.022(2) Uani 0.2680(0) 1 d PR 2
O49 O 0.470436(19) 0.19122(2) 0.61330(6) 0.020(2) Uani 0.2680(0) 1 d PR 2
O50 O 0.472740(19) 0.26995(2) 0.48670(6) 0.029(2) Uani 0.2680(0) 1 d PR 2
O51 O 0.095019(19) 0.33493(2) 0.55050(6) 0.0120(18) Uani 0.2680(0) 1 d PR 2
O52 O 0.133849(19) 0.40501(2) 0.56611(6) 0.0165(18) Uani 0.2680(0) 1 d PRU 2
O53 O 0.073896(19) 0.38912(2) 0.74467(6) 0.0156(19) Uani 0.2680(0) 1 d PR 2
O54 O 0.143731(19) 0.32616(2) 0.77279(6) 0.019(2) Uani 0.2680(0) 1 d PR 2
O55 O 0.076578(19) 0.38787(2) 1.33021(6) 0.023(2) Uani 0.2680(0) 1 d PR 2
O56 O 0.142290(19) 0.32713(2) 1.36684(6) 0.019(2) Uani 0.2680(0) 1 d PR 2
O57 O 0.341443(19) 0.23605(2) 0.42068(6) 0.020(2) Uani 0.2680(0) 1 d PR 2
O58 O 0.477101(19) 0.10385(2) 0.48394(6) 0.0162(19) Uani 0.2680(0) 1 d PR 2
O59 O 0.500000(19) 0.10601(2) 0.25000(6) 0.027(2) Uani 1 2 d SR .
O60 O 0.500000(19) 0.10672(2) 0.75000(6) 0.030(2) Uani 1 2 d SR .
O61 O 0.143322(19) 0.41756(2) 0.32137(6) 0.0218(16) Uani 1 1 d R .
O62 O 0.273307(19) 0.41652(2) 0.63550(6) 0.0240(15) Uani 1 1 d RU .
O63 O 0.274389(19) 0.41768(2) 0.13472(6) 0.0253(17) Uani 1 1 d R .
O64 O 0.144061(19) 0.41575(2) 0.82176(6) 0.0186(15) Uani 1 1 d R .
O65 O 0.207716(19) 0.42840(2) 0.47965(6) 0.035(2) Uani 1 1 d R .
O66 O 0.209011(19) 0.42912(2) 0.22956(6) 0.036(2) Uani 1 1 d R .
O67 O 0.175518(19) 0.49982(2) 0.33630(6) 0.046(2) Uani 1 1 d R .
O68 O 0.209538(19) 0.42793(2) -0.27119(6) 0.037(2) Uani 1 1 d R .
O69 O 0.210635(19) 0.42832(2) -0.02153(6) 0.0300(19) Uani 1 1 d R .
O70 O 0.240369(19) 0.50023(2) 0.12060(6) 0.045(2) Uani 1 1 d R .
Ge29 Ge 0.184396(19) 0.44315(2) -0.15720(6) 0.0090(4) Uani 0.222(2) 1 d PR .
Si29 Si 0.184396(19) 0.44315(2) -0.15720(6) 0.0090(4) Uani 0.78 1 d PR .
Ge30 Ge 0.183811(19) 0.44380(2) 0.33985(6) 0.0100(5) Uani 0.212(2) 1 d PR .
Si30 Si 0.183811(19) 0.44380(2) 0.33985(6) 0.0100(5) Uani 0.79 1 d PR .
Ge31 Ge 0.234546(19) 0.44416(2) 0.11799(6) 0.0089(5) Uani 0.130(2) 1 d PR .
Si31 Si 0.234546(19) 0.44416(2) 0.11799(6) 0.0089(5) Uani 0.87 1 d PR .
Ge32 Ge 0.233840(19) 0.44383(2) 0.61480(6) 0.0116(5) Uani 0.167(3) 1 d PR .
Si32 Si 0.233840(19) 0.44383(2) 0.61480(6) 0.0116(5) Uani 0.83 1 d PR .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
O O 0.0106 0.0060 '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'
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'
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
O5 Ge1 O4 91.3(4) . .
O5 Ge1 O1 91.8(3) . .
O4 Ge1 O1 91.5(3) . .
O5 Ge1 O3 86.8(3) . .
O4 Ge1 O3 87.8(4) . .
O1 Ge1 O3 178.4(3) . .
O5 Ge1 O2 87.3(3) . .
O4 Ge1 O2 178.2(3) . .
O1 Ge1 O2 89.6(3) . .
O3 Ge1 O2 91.0(4) . .
O5 Ge1 O6 175.7(3) . .
O4 Ge1 O6 91.1(3) . .
O1 Ge1 O6 91.7(3) . .
O3 Ge1 O6 89.7(3) . .
O2 Ge1 O6 90.2(3) . .
O8 Ge2 O9 116.3(4) . .
O8 Ge2 O7 119.4(4) . .
O9 Ge2 O7 123.0(4) . .
O8 Ge2 O63 94.4(3) . .
O9 Ge2 O63 90.8(3) . .
O7 Ge2 O63 96.1(3) . .
O8 Ge2 O6 90.9(4) . .
O9 Ge2 O6 89.3(3) . .
O7 Ge2 O6 78.9(3) . .
O63 Ge2 O6 174.0(2) . .
O8 Ge2 Ge3 112.7(3) . .
O9 Ge2 Ge3 110.9(3) . .
O7 Ge2 Ge3 34.4(3) . .
O63 Ge2 Ge3 130.22(7) . .
O6 Ge2 Ge3 44.6(2) . .
O10 Ge3 O11 114.8(4) . .
O10 Ge3 O7 121.0(4) . .
O11 Ge3 O7 123.5(4) . .
O10 Ge3 O62 94.2(3) . .
O11 Ge3 O62 90.3(3) . .
O7 Ge3 O62 93.6(3) . .
O10 Ge3 O6 92.4(4) . .
O11 Ge3 O6 89.9(4) . .
O7 Ge3 O6 80.1(3) . .
O62 Ge3 O6 172.6(2) . .
O10 Ge3 Ge2 115.1(3) . .
O11 Ge3 Ge2 111.8(3) . .
O7 Ge3 Ge2 34.8(3) . .
O62 Ge3 Ge2 128.05(7) . .
O6 Ge3 Ge2 45.4(2) . .
O12 Ge4 O2 111.7(4) . .
O12 Ge4 O9 101.5(4) . .
O2 Ge4 O9 116.5(4) . .
O12 Ge4 O13 105.8(4) . .
O2 Ge4 O13 110.0(4) . .
O9 Ge4 O13 110.5(4) . .
O3 Ge5 O11 115.9(4) . .
O3 Ge5 O13 110.9(4) . .
O11 Ge5 O13 110.0(4) . .
O3 Ge5 O14 113.3(4) . .
O11 Ge5 O14 102.4(4) . .
O13 Ge5 O14 103.3(4) . .
O16 Ge6 O1 110.4(4) . .
O16 Ge6 O8 110.7(4) . .
O1 Ge6 O8 114.6(4) . .
O16 Ge6 O15 104.4(4) . 6_565
O1 Ge6 O15 109.4(4) . 6_565
O8 Ge6 O15 106.7(4) . 6_565
O15 Ge7 O4 107.5(4) . .
O15 Ge7 O16 106.4(4) . .
O4 Ge7 O16 109.8(4) . .
O15 Ge7 O10 106.9(4) . .
O4 Ge7 O10 113.8(4) . .
O16 Ge7 O10 112.1(4) . .
O21 Ge8 O19 89.1(4) . .
O21 Ge8 O18 89.4(4) . 1_554
O19 Ge8 O18 92.6(4) . 1_554
O21 Ge8 O20 90.0(4) . .
O19 Ge8 O20 88.0(4) . .
O18 Ge8 O20 179.1(4) 1_554 .
O21 Ge8 O17 88.7(4) . 1_554
O19 Ge8 O17 177.7(4) . 1_554
O18 Ge8 O17 88.1(3) 1_554 1_554
O20 Ge8 O17 91.4(4) . 1_554
O21 Ge8 O22 178.8(4) . 7
O19 Ge8 O22 92.1(3) . 7
O18 Ge8 O22 90.8(3) 1_554 7
O20 Ge8 O22 89.9(3) . 7
O17 Ge8 O22 90.2(3) 1_554 7
O25 Ge9 O23 123.7(4) . .
O25 Ge9 O24 115.1(4) . .
O23 Ge9 O24 120.2(4) . .
O25 Ge9 O61 94.5(3) . .
O23 Ge9 O61 94.0(2) . .
O24 Ge9 O61 91.9(2) . .
O25 Ge9 O22 90.1(3) . .
O23 Ge9 O22 80.3(3) . .
O24 Ge9 O22 89.6(3) . .
O61 Ge9 O22 174.1(2) . .
O25 Ge9 Ge10 111.0(3) . 1_554
O23 Ge9 Ge10 35.2(2) . 1_554
O24 Ge9 Ge10 113.6(2) . 1_554
O61 Ge9 Ge10 129.10(6) . 1_554
O22 Ge9 Ge10 45.4(2) . 1_554
O27 Ge10 O26 116.3(4) . .
O27 Ge10 O23 123.4(4) . 1_556
O26 Ge10 O23 119.4(4) . 1_556
O27 Ge10 O64 92.7(3) . .
O26 Ge10 O64 92.1(3) . .
O23 Ge10 O64 94.3(3) 1_556 .
O27 Ge10 O22 90.8(3) . 1_556
O26 Ge10 O22 90.3(3) . 1_556
O23 Ge10 O22 80.1(3) 1_556 1_556
O64 Ge10 O22 174.3(2) . 1_556
O27 Ge10 Ge9 111.4(3) . 1_556
O26 Ge10 Ge9 113.7(3) . 1_556
O23 Ge10 Ge9 34.6(3) 1_556 1_556
O64 Ge10 Ge9 128.74(6) . 1_556
O22 Ge10 Ge9 45.7(2) 1_556 1_556
O12 Ge11 O27 104.8(4) . 7_556
O12 Ge11 O28 104.7(4) . .
O27 Ge11 O28 107.4(4) 7_556 .
O12 Ge11 O19 110.9(4) . .
O27 Ge11 O19 116.1(4) 7_556 .
O28 Ge11 O19 112.1(4) . .
O14 Ge12 O25 101.6(4) . 7_556
O14 Ge12 O28 104.7(4) . 1_556
O25 Ge12 O28 108.3(4) 7_556 1_556
O14 Ge12 O18 113.9(4) . .
O25 Ge12 O18 114.7(4) 7_556 .
O28 Ge12 O18 112.5(4) 1_556 .
O26 Ge13 O20 115.1(4) 7_556 .
O26 Ge13 O59 101.7(3) 7_556 .
O20 Ge13 O59 114.0(3) . .
O26 Ge13 O29 110.9(4) 7_556 .
O20 Ge13 O29 110.8(4) . .
O59 Ge13 O29 103.4(3) . .
O17 Ge14 O24 114.7(4) . 7_556
O17 Ge14 O60 112.3(3) . .
O24 Ge14 O60 102.1(3) 7_556 .
O17 Ge14 O29 111.2(4) . 1_556
O24 Ge14 O29 111.3(4) 7_556 1_556
O60 Ge14 O29 104.5(3) . 1_556
Ge6 O1 Ge1 116.7(5) . .
Ge4 O2 Ge1 116.3(4) . .
Ge5 O3 Ge1 115.9(4) . .
Ge7 O4 Ge1 116.7(4) . .
Ge1 O6 Ge3 135.9(4) . .
Ge1 O6 Ge2 134.0(4) . .
Ge3 O6 Ge2 90.0(3) . .
Ge3 O7 Ge2 110.8(4) . .
Ge6 O8 Ge2 124.9(5) . .
Ge4 O9 Ge2 125.0(5) . .
Ge3 O10 Ge7 121.7(5) . .
Ge5 O11 Ge3 123.8(5) . .
Ge4 O12 Ge11 144.1(5) . .
Ge4 O13 Ge5 121.5(5) . .
Ge12 O14 Ge5 139.8(6) . .
Ge7 O15 Si6 130.3(6) . 6_566
Ge7 O15 Ge6 130.3(6) . 6_566
Si6 O15 Ge6 0.00(10) 6_566 6_566
Ge6 O16 Ge7 121.3(5) . .
Ge14 O17 Ge8 116.6(4) . 1_556
Ge12 O18 Ge8 117.4(5) . 1_556
Ge11 O19 Ge8 116.3(4) . .
Ge13 O20 Ge8 117.6(4) . .
Ge8 O22 Ge10 135.6(4) 7 1_554
Ge8 O22 Ge9 135.4(4) 7 .
Ge10 O22 Ge9 89.0(3) 1_554 .
Ge9 O23 Ge10 110.2(4) . 1_554
Si14 O24 Ge14 0.00(10) 7_556 7_556
Si14 O24 Ge9 123.4(4) 7_556 .
Ge14 O24 Ge9 123.4(4) 7_556 .
Si12 O25 Ge12 0.00(10) 7_556 7_556
Si12 O25 Ge9 124.7(5) 7_556 .
Ge12 O25 Ge9 124.7(5) 7_556 .
Si13 O26 Ge13 0.00(9) 7_556 7_556
Si13 O26 Ge10 122.2(5) 7_556 .
Ge13 O26 Ge10 122.2(5) 7_556 .
Si11 O27 Ge11 0.00(10) 7_556 7_556
Si11 O27 Ge10 123.7(5) 7_556 .
Ge11 O27 Ge10 123.7(5) 7_556 .
Si12 O28 Ge12 0.00(12) 1_554 1_554
Si12 O28 Ge11 118.4(5) 1_554 .
Ge12 O28 Ge11 118.4(5) 1_554 .
Ge13 O29 Si14 119.8(4) . 1_554
Ge13 O29 Ge14 119.8(4) . 1_554
Si14 O29 Ge14 0.00(11) 1_554 1_554
C2 C1 N2 127.1 . .
C1 C2 N1 115.0 . .
O33 Ge15 O34 90.0 . .
O33 Ge15 O30 91.7 . .
O34 Ge15 O30 92.5 . .
O33 Ge15 O31 178.8 . .
O34 Ge15 O31 88.9 . .
O30 Ge15 O31 88.6 . .
O33 Ge15 O32 86.8 . .
O34 Ge15 O32 87.2 . .
O30 Ge15 O32 178.5 . .
O31 Ge15 O32 92.8 . .
O33 Ge15 O35 91.3 . .
O34 Ge15 O35 177.4 . .
O30 Ge15 O35 89.7 . .
O31 Ge15 O35 89.9 . .
O32 Ge15 O35 90.6 . .
O38 Ge16 O36 121.5 . .
O38 Ge16 O37 115.6 . .
O36 Ge16 O37 121.9 . .
O38 Ge16 O62 88.7 . .
O36 Ge16 O62 96.0 . .
O37 Ge16 O62 95.0 . .
O38 Ge16 O35 90.4 . .
O36 Ge16 O35 78.8 . .
O37 Ge16 O35 91.4 . .
O62 Ge16 O35 173.3 . .
O38 Ge16 Ge17 112.1 . .
O36 Ge16 Ge17 33.8 . .
O37 Ge16 Ge17 113.6 . .
O62 Ge16 Ge17 129.6 . .
O35 Ge16 Ge17 45.0 . .
O40 Ge17 O63 90.7 . 1_556
O40 Ge17 O36 119.6 . .
O63 Ge17 O36 95.3 1_556 .
O40 Ge17 O39 114.9 . .
O63 Ge17 O39 92.4 1_556 .
O36 Ge17 O39 124.7 . .
O40 Ge17 O35 90.0 . .
O63 Ge17 O35 172.9 1_556 .
O36 Ge17 O35 78.3 . .
O39 Ge17 O35 93.6 . .
O40 Ge17 Ge16 110.4 . .
O63 Ge17 Ge16 129.0 1_556 .
O36 Ge17 Ge16 33.8 . .
O39 Ge17 Ge16 116.6 . .
O35 Ge17 Ge16 44.5 . .
O41 Ge18 O42 107.5 . .
O41 Ge18 O31 111.8 . .
O42 Ge18 O31 110.9 . .
O41 Ge18 O38 101.3 . .
O42 Ge18 O38 108.8 . .
O31 Ge18 O38 115.9 . .
O41 Si18 O42 107.5 . .
O41 Si18 O31 111.8 . .
O42 Si18 O31 110.9 . .
O41 Si18 O38 101.3 . .
O42 Si18 O38 108.8 . .
O31 Si18 O38 115.9 . .
O40 Ge19 O42 107.5 . .
O40 Ge19 O32 115.1 . .
O42 Ge19 O32 112.8 . .
O40 Ge19 O43 103.8 . .
O42 Ge19 O43 104.0 . .
O32 Ge19 O43 112.6 . .
O40 Si19 O42 107.5 . .
O40 Si19 O32 115.1 . .
O42 Si19 O32 112.8 . .
O40 Si19 O43 103.8 . .
O42 Si19 O43 104.0 . .
O32 Si19 O43 112.6 . .
O30 Ge20 O37 114.1 . .
O30 Ge20 O45 112.0 . .
O37 Ge20 O45 108.6 . .
O30 Ge20 O44 110.3 . 6_565
O37 Ge20 O44 108.1 . 6_565
O45 Ge20 O44 103.1 . 6_565
O30 Si20 O37 114.1 . .
O30 Si20 O45 112.0 . .
O37 Si20 O45 108.6 . .
O30 Si20 O44 110.3 . 6_565
O37 Si20 O44 108.1 . 6_565
O45 Si20 O44 103.1 . 6_565
O44 Ge21 O33 106.4 . .
O44 Ge21 O45 109.1 . .
O33 Ge21 O45 110.8 . .
O44 Ge21 O39 106.5 . .
O33 Ge21 O39 113.2 . .
O45 Ge21 O39 110.5 . .
O44 Si21 O33 106.4 . .
O44 Si21 O45 109.1 . .
O33 Si21 O45 110.8 . .
O44 Si21 O39 106.5 . .
O33 Si21 O39 113.2 . .
O45 Si21 O39 110.5 . .
O50 Ge22 O49 88.8 . .
O50 Ge22 O47 91.3 . 1_554
O49 Ge22 O47 179.8 . 1_554
O50 Ge22 O48 90.0 . .
O49 Ge22 O48 88.4 . .
O47 Ge22 O48 91.8 1_554 .
O50 Ge22 O46 90.6 . 1_554
O49 Ge22 O46 91.9 . 1_554
O47 Ge22 O46 88.0 1_554 1_554
O48 Ge22 O46 179.5 . 1_554
O50 Ge22 O51 179.0 . 7_556
O49 Ge22 O51 92.2 . 7_556
O47 Ge22 O51 87.7 1_554 7_556
O48 Ge22 O51 89.8 . 7_556
O46 Ge22 O51 89.7 1_554 7_556
O52 Ge23 O54 122.5 . .
O52 Ge23 O53 119.4 . .
O54 Ge23 O53 116.9 . .
O52 Ge23 O64 95.6 . .
O54 Ge23 O64 92.6 . .
O53 Ge23 O64 93.0 . .
O52 Ge23 O51 79.1 . .
O54 Ge23 O51 89.2 . .
O53 Ge23 O51 90.7 . .
O64 Ge23 O51 174.6 . .
O52 Ge23 Ge24 33.4 . 1_554
O54 Ge23 Ge24 111.0 . 1_554
O53 Ge23 Ge24 113.0 . 1_554
O64 Ge23 Ge24 129.0 . 1_554
O51 Ge23 Ge24 45.7 . 1_554
O55 Ge24 O56 114.6 . .
O55 Ge24 O52 120.8 . 1_556
O56 Ge24 O52 123.5 . 1_556
O55 Ge24 O61 91.8 . 1_556
O56 Ge24 O61 94.2 . 1_556
O52 Ge24 O61 94.5 1_556 1_556
O55 Ge24 O51 92.3 . 1_556
O56 Ge24 O51 90.2 . 1_556
O52 Ge24 O51 77.6 1_556 1_556
O61 Ge24 O51 172.2 1_556 1_556
O55 Ge24 Ge23 114.4 . 1_556
O56 Ge24 Ge23 111.9 . 1_556
O52 Ge24 Ge23 33.4 1_556 1_556
O61 Ge24 Ge23 127.8 1_556 1_556
O51 Ge24 Ge23 44.3 1_556 1_556
O57 Ge25 O41 103.9 . .
O57 Ge25 O48 111.4 . .
O41 Ge25 O48 108.2 . .
O57 Ge25 O56 111.6 . 7_557
O41 Ge25 O56 105.2 . 7_557
O48 Ge25 O56 115.5 . 7_557
O57 Si25 O41 103.9 . .
O57 Si25 O48 111.4 . .
O41 Si25 O48 108.2 . .
O57 Si25 O56 111.6 . 7_557
O41 Si25 O56 105.2 . 7_557
O48 Si25 O56 115.5 . 7_557
O43 Ge26 O47 113.8 . .
O43 Ge26 O54 99.4 . 7_557
O47 Ge26 O54 118.6 . 7_557
O43 Ge26 O57 104.9 . 1_556
O47 Ge26 O57 109.4 . 1_556
O54 Ge26 O57 109.6 7_557 1_556
O43 Si26 O47 113.8 . .
O43 Si26 O54 99.4 . 7_557
O47 Si26 O54 118.6 . 7_557
O43 Si26 O57 104.9 . 1_556
O47 Si26 O57 109.4 . 1_556
O54 Si26 O57 109.6 7_557 1_556
O49 Ge27 O60 115.1 . .
O49 Ge27 O58 110.8 . .
O60 Ge27 O58 103.8 . .
O49 Ge27 O55 114.0 . 7_557
O60 Ge27 O55 101.7 . 7_557
O58 Ge27 O55 110.7 . 7_557
O49 Si27 O60 115.1 . .
O49 Si27 O58 110.8 . .
O60 Si27 O58 103.8 . .
O49 Si27 O55 114.0 . 7_557
O60 Si27 O55 101.7 . 7_557
O58 Si27 O55 110.7 . 7_557
O46 Ge28 O58 113.4 . 1_556
O46 Ge28 O53 114.2 . 7_557
O58 Ge28 O53 109.9 1_556 7_557
O46 Ge28 O59 115.6 . 1_556
O58 Ge28 O59 102.1 1_556 1_556
O53 Ge28 O59 100.2 7_557 1_556
O46 Si28 O58 113.4 . 1_556
O46 Si28 O53 114.2 . 7_557
O58 Si28 O53 109.9 1_556 7_557
O46 Si28 O59 115.6 . 1_556
O58 Si28 O59 102.1 1_556 1_556
O53 Si28 O59 100.2 7_557 1_556
Si20 O30 Ge20 0.0 . .
Si20 O30 Ge15 118.0 . .
Ge20 O30 Ge15 118.0 . .
Si18 O31 Ge18 0.0 . .
Si18 O31 Ge15 116.6 . .
Ge18 O31 Ge15 116.6 . .
Si19 O32 Ge19 0.00(6) . .
Si19 O32 Ge15 115.1 . .
Ge19 O32 Ge15 115.1 . .
Si21 O33 Ge21 0.00(5) . .
Si21 O33 Ge15 118.6 . .
Ge21 O33 Ge15 118.6 . .
Ge15 O35 Ge16 135.7 . .
Ge15 O35 Ge17 133.7 . .
Ge16 O35 Ge17 90.5 . .
Ge17 O36 Ge16 112.4 . .
Si20 O37 Ge20 0.00(6) . .
Si20 O37 Ge16 122.6 . .
Ge20 O37 Ge16 122.6 . .
Ge16 O38 Si18 124.0 . .
Ge16 O38 Ge18 124.0 . .
Si18 O38 Ge18 0.00(7) . .
Si21 O39 Ge21 0.00(6) . .
Si21 O39 Ge17 120.3 . .
Ge21 O39 Ge17 120.3 . .
Si19 O40 Ge19 0.00(6) . .
Si19 O40 Ge17 124.4 . .
Ge19 O40 Ge17 124.4 . .
Si18 O41 Ge18 0.0 . .
Si18 O41 Si25 144.4 . .
Ge18 O41 Si25 144.4 . .
Si18 O41 Ge25 144.4 . .
Ge18 O41 Ge25 144.4 . .
Si25 O41 Ge25 0.00(6) . .
Si18 O42 Ge18 0.00(6) . .
Si18 O42 Si19 121.2 . .
Ge18 O42 Si19 121.2 . .
Si18 O42 Ge19 121.2 . .
Ge18 O42 Ge19 121.2 . .
Si19 O42 Ge19 0.0 . .
Si26 O43 Ge26 0.00(5) . .
Si26 O43 Ge19 138.6 . .
Ge26 O43 Ge19 138.6 . .
Si26 O43 Si19 138.6 . .
Ge26 O43 Si19 138.6 . .
Ge19 O43 Si19 0.0 . .
Si21 O44 Ge21 0.00(6) . .
Si21 O44 Si20 126.3 . 6_566
Ge21 O44 Si20 126.3 . 6_566
Si21 O44 Ge20 126.3 . 6_566
Ge21 O44 Ge20 126.3 . 6_566
Si20 O44 Ge20 0.0 6_566 6_566
Si21 O45 Ge21 0.0 . .
Si21 O45 Ge20 120.6 . .
Ge21 O45 Ge20 120.6 . .
Si21 O45 Si20 120.6 . .
Ge21 O45 Si20 120.6 . .
Ge20 O45 Si20 0.0 . .
Si28 O46 Ge28 0.0 . .
Si28 O46 Ge22 117.0 . 1_556
Ge28 O46 Ge22 117.0 . 1_556
Si26 O47 Ge26 0.0 . .
Si26 O47 Ge22 117.9 . 1_556
Ge26 O47 Ge22 117.9 . 1_556
Si25 O48 Ge25 0.00(6) . .
Si25 O48 Ge22 115.5 . .
Ge25 O48 Ge22 115.5 . .
Si27 O49 Ge27 0.00(6) . .
Si27 O49 Ge22 116.6 . .
Ge27 O49 Ge22 116.6 . .
Ge22 O51 Ge23 136.6 7_556 .
Ge22 O51 Ge24 133.3 7_556 1_554
Ge23 O51 Ge24 90.0 . 1_554
Ge23 O52 Ge24 113.2 . 1_554
Si28 O53 Ge28 0.0 7_557 7_557
Si28 O53 Ge23 123.1 7_557 .
Ge28 O53 Ge23 123.1 7_557 .
Si26 O54 Ge26 0.0 7_557 7_557
Si26 O54 Ge23 122.3 7_557 .
Ge26 O54 Ge23 122.3 7_557 .
Ge24 O55 Si27 123.9 . 7_557
Ge24 O55 Ge27 123.9 . 7_557
Si27 O55 Ge27 0.0 7_557 7_557
Si25 O56 Ge25 0.0 7_557 7_557
Si25 O56 Ge24 122.5 7_557 .
Ge25 O56 Ge24 122.5 7_557 .
Si25 O57 Ge25 0.00(7) . .
Si25 O57 Si26 121.3 . 1_554
Ge25 O57 Si26 121.3 . 1_554
Si25 O57 Ge26 121.3 . 1_554
Ge25 O57 Ge26 121.3 . 1_554
Si26 O57 Ge26 0.00(6) 1_554 1_554
Si28 O58 Ge28 0.00(7) 1_554 1_554
Si28 O58 Ge27 120.0 1_554 .
Ge28 O58 Ge27 120.0 1_554 .
Si28 O58 Si27 120.0 1_554 .
Ge28 O58 Si27 120.0 1_554 .
Ge27 O58 Si27 0.00(6) . .
Si13 O59 Ge13 0.00(13) 2_655 2_655
Si13 O59 Ge13 134.59(10) 2_655 .
Ge13 O59 Ge13 134.59(10) 2_655 .
Si13 O59 Si28 78.13(6) 2_655 2_656
Ge13 O59 Si28 78.13(6) 2_655 2_656
Ge13 O59 Si28 83.21(6) . 2_656
Si13 O59 Ge28 78.13(6) 2_655 2_656
Ge13 O59 Ge28 78.13(6) 2_655 2_656
Ge13 O59 Ge28 83.21(6) . 2_656
Si28 O59 Ge28 0.00(6) 2_656 2_656
Si13 O59 Ge28 83.21(5) 2_655 1_554
Ge13 O59 Ge28 83.21(5) 2_655 1_554
Ge13 O59 Ge28 78.1 . 1_554
Si28 O59 Ge28 130.4 2_656 1_554
Ge28 O59 Ge28 130.4 2_656 1_554
Si13 O59 Si28 83.21(5) 2_655 1_554
Ge13 O59 Si28 83.21(5) 2_655 1_554
Ge13 O59 Si28 78.1 . 1_554
Si28 O59 Si28 130.4 2_656 1_554
Ge28 O59 Si28 130.4 2_656 1_554
Ge28 O59 Si28 0.0 1_554 1_554
Si14 O60 Ge14 0.00(12) 2_656 2_656
Si14 O60 Ge14 136.07(10) 2_656 .
Ge14 O60 Ge14 136.07(10) 2_656 .
Si14 O60 Si27 79.30(6) 2_656 2_656
Ge14 O60 Si27 79.30(6) 2_656 2_656
Ge14 O60 Si27 83.06(6) . 2_656
Si14 O60 Ge27 79.30(6) 2_656 2_656
Ge14 O60 Ge27 79.30(6) 2_656 2_656
Ge14 O60 Ge27 83.06(6) . 2_656
Si27 O60 Ge27 0.00(6) 2_656 2_656
Si14 O60 Si27 83.1 2_656 .
Ge14 O60 Si27 83.1 2_656 .
Ge14 O60 Si27 79.3 . .
Si27 O60 Si27 131.6 2_656 .
Ge27 O60 Si27 131.6 2_656 .
Si14 O60 Ge27 83.1 2_656 .
Ge14 O60 Ge27 83.1 2_656 .
Ge14 O60 Ge27 79.3 . .
Si27 O60 Ge27 131.6 2_656 .
Ge27 O60 Ge27 131.6 2_656 .
Si27 O60 Ge27 0.00(5) . .
Si30 O61 Ge30 0.0 . .
Si30 O61 Ge24 135.3 . 1_554
Ge30 O61 Ge24 135.3 . 1_554
Si30 O61 Ge9 134.0 . .
Ge30 O61 Ge9 134.0 . .
Ge24 O61 Ge9 76.8 1_554 .
Si32 O62 Ge32 0.0 . .
Si32 O62 Ge16 138.2 . .
Ge32 O62 Ge16 138.2 . .
Si32 O62 Ge3 138.8 . .
Ge32 O62 Ge3 138.8 . .
Ge16 O62 Ge3 77.6 . .
Si31 O63 Ge31 0.00(7) . .
Si31 O63 Ge17 140.0 . 1_554
Ge31 O63 Ge17 140.0 . 1_554
Si31 O63 Ge2 136.7 . .
Ge31 O63 Ge2 136.7 . .
Ge17 O63 Ge2 79.4 1_554 .
Si29 O64 Ge29 0.0 1_556 1_556
Si29 O64 Ge10 135.4 1_556 .
Ge29 O64 Ge10 135.4 1_556 .
Si29 O64 Ge23 135.8 1_556 .
Ge29 O64 Ge23 135.8 1_556 .
Ge10 O64 Ge23 77.8 . .
Si32 O65 Ge32 0.00(7) . .
Si32 O65 Ge30 148.5 . .
Ge32 O65 Ge30 148.5 . .
Si32 O65 Si30 148.5 . .
Ge32 O65 Si30 148.5 . .
Ge30 O65 Si30 0.00(6) . .
Si30 O66 Ge30 0.00(6) . .
Si30 O66 Si31 149.6 . .
Ge30 O66 Si31 149.6 . .
Si30 O66 Ge31 149.6 . .
Ge30 O66 Ge31 149.6 . .
Si31 O66 Ge31 0.00(6) . .
Si30 O67 Ge30 0.0 . .
Si30 O67 Si29 158.8 . 6_566
Ge30 O67 Si29 158.8 . 6_566
Si30 O67 Ge29 158.8 . 6_566
Ge30 O67 Ge29 158.8 . 6_566
Si29 O67 Ge29 0.0 6_566 6_566
Si32 O68 Ge32 0.00(6) 1_554 1_554
Si32 O68 Ge29 148.5 1_554 .
Ge32 O68 Ge29 148.5 1_554 .
Si32 O68 Si29 148.5 1_554 .
Ge32 O68 Si29 148.5 1_554 .
Ge29 O68 Si29 0.00(6) . .
Si29 O69 Ge29 0.00(6) . .
Si29 O69 Si31 148.7 . .
Ge29 O69 Si31 148.7 . .
Si29 O69 Ge31 148.7 . .
Ge29 O69 Ge31 148.7 . .
Si31 O69 Ge31 0.00(7) . .
Si32 O70 Ge32 0.0 6_565 6_565
Si32 O70 Ge31 164.5 6_565 .
Ge32 O70 Ge31 164.5 6_565 .
Si32 O70 Si31 164.5 6_565 .
Ge32 O70 Si31 164.5 6_565 .
Ge31 O70 Si31 0.00(6) . .
O64 Ge29 O69 112.1 1_554 .
O64 Ge29 O68 109.8 1_554 .
O69 Ge29 O68 104.6 . .
O64 Ge29 O67 108.0 1_554 6_565
O69 Ge29 O67 111.8 . 6_565
O68 Ge29 O67 110.5 . 6_565
O64 Si29 O69 112.1 1_554 .
O64 Si29 O68 109.8 1_554 .
O69 Si29 O68 104.6 . .
O64 Si29 O67 108.0 1_554 6_565
O69 Si29 O67 111.8 . 6_565
O68 Si29 O67 110.5 . 6_565
O66 Ge30 O61 112.0 . .
O66 Ge30 O67 111.0 . .
O61 Ge30 O67 107.4 . .
O66 Ge30 O65 106.9 . .
O61 Ge30 O65 108.8 . .
O67 Ge30 O65 110.7 . .
O66 Si30 O61 112.0 . .
O66 Si30 O67 111.0 . .
O61 Si30 O67 107.4 . .
O66 Si30 O65 106.9 . .
O61 Si30 O65 108.8 . .
O67 Si30 O65 110.7 . .
O63 Ge31 O70 111.0 . .
O63 Ge31 O66 112.1 . .
O70 Ge31 O66 109.4 . .
O63 Ge31 O69 107.8 . .
O70 Ge31 O69 109.8 . .
O66 Ge31 O69 106.6 . .
O63 Si31 O70 111.0 . .
O63 Si31 O66 112.1 . .
O70 Si31 O66 109.4 . .
O63 Si31 O69 107.8 . .
O70 Si31 O69 109.8 . .
O66 Si31 O69 106.6 . .
O62 Ge32 O70 111.1 . 6_566
O62 Ge32 O68 108.4 . 1_556
O70 Ge32 O68 109.7 6_566 1_556
O62 Ge32 O65 111.5 . .
O70 Ge32 O65 111.2 6_566 .
O68 Ge32 O65 104.8 1_556 .
O62 Si32 O70 111.1 . 6_566
O62 Si32 O68 108.4 . 1_556
O70 Si32 O68 109.7 6_566 1_556
O62 Si32 O65 111.5 . .
O70 Si32 O65 111.2 6_566 .
O68 Si32 O65 104.8 1_556 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ge1 O5 1.841(8) .
Ge1 O4 1.874(8) .
Ge1 O1 1.888(8) .
Ge1 O3 1.911(8) .
Ge1 O2 1.925(8) .
Ge1 O6 1.954(8) .
Ge2 O8 1.732(9) .
Ge2 O9 1.750(8) .
Ge2 O7 1.781(8) .
Ge2 O63 1.8300(15) .
Ge2 O6 2.079(8) .
Ge2 Ge3 2.9182(18) .
Ge3 O10 1.745(8) .
Ge3 O11 1.748(8) .
Ge3 O7 1.764(8) .
Ge3 O62 1.8102(15) .
Ge3 O6 2.048(8) .
Ge4 O12 1.677(8) .
Ge4 O2 1.684(8) .
Ge4 O9 1.693(8) .
Ge4 O13 1.714(8) .
Ge5 O3 1.705(8) .
Ge5 O11 1.716(8) .
Ge5 O13 1.717(8) .
Ge5 O14 1.774(9) .
Ge6 O16 1.708(9) .
Ge6 O1 1.719(8) .
Ge6 O8 1.723(9) .
Ge6 O15 1.786(9) 6_565
Ge7 O15 1.663(9) .
Ge7 O4 1.736(8) .
Ge7 O16 1.764(9) .
Ge7 O10 1.767(9) .
Ge8 O21 1.822(8) .
Ge8 O19 1.840(9) .
Ge8 O18 1.856(8) 1_554
Ge8 O20 1.858(8) .
Ge8 O17 1.887(8) 1_554
Ge8 O22 1.951(8) 7
Ge9 O25 1.754(8) .
Ge9 O23 1.756(8) .
Ge9 O24 1.767(8) .
Ge9 O61 1.8403(13) .
Ge9 O22 2.075(7) .
Ge9 Ge10 2.9018(17) 1_554
Ge10 O27 1.752(8) .
Ge10 O26 1.770(8) .
Ge10 O23 1.781(7) 1_556
Ge10 O64 1.8205(14) .
Ge10 O22 2.065(8) 1_556
Ge10 Ge9 2.9018(17) 1_556
Ge11 O12 1.713(8) .
Ge11 O27 1.730(8) 7_556
Ge11 O28 1.740(8) .
Ge11 O19 1.773(9) .
Ge12 O14 1.656(8) .
Ge12 O25 1.714(8) 7_556
Ge12 O28 1.734(8) 1_556
Ge12 O18 1.738(9) .
Ge13 O26 1.717(9) 7_556
Ge13 O20 1.720(8) .
Ge13 O59 1.7218(15) .
Ge13 O29 1.732(8) .
Ge14 O17 1.706(8) .
Ge14 O24 1.707(8) 7_556
Ge14 O60 1.7160(15) .
Ge14 O29 1.743(8) 1_556
O15 Si6 1.786(9) 6_566
O15 Ge6 1.786(9) 6_566
O17 Ge8 1.887(8) 1_556
O18 Ge8 1.856(8) 1_556
O22 Ge8 1.951(8) 7
O22 Ge10 2.065(8) 1_554
O23 Ge10 1.781(7) 1_554
O24 Si14 1.707(8) 7_556
O24 Ge14 1.707(8) 7_556
O25 Si12 1.714(8) 7_556
O25 Ge12 1.714(8) 7_556
O26 Si13 1.717(9) 7_556
O26 Ge13 1.717(9) 7_556
O27 Si11 1.730(8) 7_556
O27 Ge11 1.730(8) 7_556
O28 Si12 1.734(8) 1_554
O28 Ge12 1.734(8) 1_554
O29 Si14 1.743(8) 1_554
O29 Ge14 1.743(8) 1_554
N1 C2 1.4406 .
N2 C1 1.4502 .
C1 C2 1.4064 .
Ge15 O33 1.8580 .
Ge15 O34 1.8747 .
Ge15 O30 1.8978 .
Ge15 O31 1.9027 .
Ge15 O32 1.9094 .
Ge15 O35 1.9703 .
Ge16 O38 1.7299 .
Ge16 O36 1.7643 .
Ge16 O37 1.7705 .
Ge16 O62 1.8018 .
Ge16 O35 2.0526 .
Ge16 Ge17 2.9299 .
Ge17 O40 1.7519 .
Ge17 O63 1.7608 1_556
Ge17 O36 1.7619 .
Ge17 O39 1.7663 .
Ge17 O35 2.0711 .
Ge18 O41 1.6655 .
Ge18 O42 1.7170 .
Ge18 O31 1.7281 .
Ge18 O38 1.7335 .
Si18 O41 1.6655 .
Si18 O42 1.7170 .
Si18 O31 1.7281 .
Si18 O38 1.7335 .
Ge19 O40 1.7057 .
Ge19 O42 1.7399 .
Ge19 O32 1.7479 .
Ge19 O43 1.7939 .
Si19 O40 1.7057 .
Si19 O42 1.7399 .
Si19 O32 1.7479 .
Si19 O43 1.7939 .
Ge20 O30 1.6979 .
Ge20 O37 1.7327 .
Ge20 O45 1.7598 .
Ge20 O44 1.8133 6_565
Si20 O30 1.6979 .
Si20 O37 1.7327 .
Si20 O45 1.7598 .
Si20 O44 1.8133 6_565
Ge21 O44 1.6975 .
Ge21 O33 1.7318 .
Ge21 O45 1.7546 .
Ge21 O39 1.7663 .
Si21 O44 1.6975 .
Si21 O33 1.7318 .
Si21 O45 1.7546 .
Si21 O39 1.7663 .
Ge22 O50 1.8527 .
Ge22 O49 1.8831 .
Ge22 O47 1.9020 1_554
Ge22 O48 1.9099 .
Ge22 O46 1.9126 1_554
Ge22 O51 1.9805(14) 7_556
Ge23 O52 1.7506 .
Ge23 O54 1.7855 .
Ge23 O53 1.7940 .
Ge23 O64 1.8242 .
Ge23 O51 2.0435 .
Ge23 Ge24 2.9256 1_554
Ge24 O55 1.6926 .
Ge24 O56 1.7484 .
Ge24 O52 1.7541 1_556
Ge24 O61 1.8400 1_556
Ge24 O51 2.0940 1_556
Ge24 Ge23 2.9256 1_556
Ge25 O57 1.7024 .
Ge25 O41 1.7048 .
Ge25 O48 1.7183 .
Ge25 O56 1.7421(13) 7_557
Si25 O57 1.7024 .
Si25 O41 1.7048 .
Si25 O48 1.7183 .
Si25 O56 1.7421(13) 7_557
Ge26 O43 1.6391 .
Ge26 O47 1.6877 .
Ge26 O54 1.6953(13) 7_557
Ge26 O57 1.7223 1_556
Si26 O43 1.6391 .
Si26 O47 1.6877 .
Si26 O54 1.6953(13) 7_557
Si26 O57 1.7223 1_556
Ge27 O49 1.7076 .
Ge27 O60 1.7533 .
Ge27 O58 1.7696 .
Ge27 O55 1.7782(14) 7_557
Si27 O49 1.7076 .
Si27 O60 1.7533 .
Si27 O58 1.7696 .
Si27 O55 1.7782(14) 7_557
Ge28 O46 1.6808 .
Ge28 O58 1.6976 1_556
Ge28 O53 1.7037(14) 7_557
Ge28 O59 1.7431 1_556
Si28 O46 1.6808 .
Si28 O58 1.6976 1_556
Si28 O53 1.7037(14) 7_557
Si28 O59 1.7431 1_556
O44 Si20 1.8133 6_566
O44 Ge20 1.8133 6_566
O46 Ge22 1.9127 1_556
O47 Ge22 1.9020 1_556
O51 Ge22 1.9805(14) 7_556
O51 Ge24 2.0940 1_554
O52 Ge24 1.7541 1_554
O53 Si28 1.7037(14) 7_557
O53 Ge28 1.7037(14) 7_557
O54 Si26 1.6953(13) 7_557
O54 Ge26 1.6953(13) 7_557
O55 Si27 1.7782(14) 7_557
O55 Ge27 1.7782(14) 7_557
O56 Si25 1.7421(13) 7_557
O56 Ge25 1.7421(13) 7_557
O57 Si26 1.7223 1_554
O57 Ge26 1.7223 1_554
O58 Si28 1.6976 1_554
O58 Ge28 1.6976 1_554
O59 Si13 1.7218(15) 2_655
O59 Ge13 1.7218(15) 2_655
O59 Si28 1.7431(13) 2_656
O59 Ge28 1.7431(13) 2_656
O59 Ge28 1.7431 1_554
O59 Si28 1.7431 1_554
O60 Si14 1.7160(15) 2_656
O60 Ge14 1.7160(15) 2_656
O60 Si27 1.7533(13) 2_656
O60 Ge27 1.7533(13) 2_656
O61 Si30 1.6123 .
O61 Ge30 1.6123 .
O61 Ge24 1.8400 1_554
O62 Si32 1.5953 .
O62 Ge32 1.5953 .
O63 Si31 1.5958 .
O63 Ge31 1.5958 .
O63 Ge17 1.7608 1_554
O64 Si29 1.6234 1_556
O64 Ge29 1.6234 1_556
O65 Si32 1.6308 .
O65 Ge32 1.6308 .
O65 Ge30 1.6359 .
O65 Si30 1.6359 .
O66 Si30 1.6111 .
O66 Ge30 1.6111 .
O66 Si31 1.6323 .
O66 Ge31 1.6323 .
O67 Si30 1.6276 .
O67 Ge30 1.6276 .
O67 Si29 1.6598(13) 6_566
O67 Ge29 1.6598(13) 6_566
O68 Si32 1.6307 1_554
O68 Ge32 1.6307 1_554
O68 Ge29 1.6446 .
O68 Si29 1.6446 .
O69 Si29 1.6323 .
O69 Ge29 1.6323 .
O69 Si31 1.6372 .
O69 Ge31 1.6372 .
O70 Si32 1.6154(13) 6_565
O70 Ge32 1.6154(13) 6_565
O70 Ge31 1.6155 .
O70 Si31 1.6155 .
Ge29 O64 1.6234 1_554
Ge29 O67 1.6598(13) 6_565
Si29 O64 1.6234 1_554
Si29 O67 1.6598(13) 6_565
Ge32 O70 1.6154(13) 6_566
Ge32 O68 1.6307 1_556
Si32 O70 1.6154(13) 6_566
Si32 O68 1.6307 1_556
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.005 333 123 ' '
2 0.500 -0.001 0.066 325 108 ' '
3 0.250 0.250 0.055 250 75 ' '
4 0.750 0.250 0.353 250 75 ' '
5 0.500 0.500 0.751 333 123 ' '
6 0.000 0.499 0.402 325 108 ' '
7 0.250 0.750 0.353 250 75 ' '
8 0.750 0.750 0.055 250 75 ' '
