#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:40:30 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179072 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/34/4303442.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_4303442
loop_
_publ_author_name
'Charlotte Bonneau'
'Junliang Sun'
'Rebeca Sanchez-Smith'
'Bing Guo'
'Daliang Zhang'
'Andrew Kentaro Inge'
'Mattias Edén'
'Xiaodong Zou'
_publ_section_title
;
Open-Framework Germanate Built from the Hexagonal Packing of Rigid Cylinders
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9962
_journal_page_last               9964
_journal_paper_doi               10.1021/ic900940s
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C18 H46 Ge33 N8 O75'
_chemical_formula_weight         3970.10
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           72
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2 2c'
_symmetry_space_group_name_H-M   'I b a m'
_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                90.00
_cell_formula_units_Z            8
_cell_length_a                   49.257(10)
_cell_length_b                   28.439(6)
_cell_length_c                   14.866(3)
_cell_measurement_reflns_used    8092
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.49
_cell_measurement_theta_min      1.21
_cell_volume                     20825(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 12.652
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device       'MARCCD, MARDTB Phi-Axis Goniometer'
_diffrn_measurement_device_type  MarDTB
_diffrn_measurement_method       'profile data'
_diffrn_orient_matrix_type
;  x  =  h UB
   coordinate system: 
     x from crystal towards source
     z vertical, towards goniometer base
     y so that x,y,z is right-handed
;
_diffrn_radiation_monochromator  'Bent silicon crystal, horizontally focusing'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Multi-pole wiggler'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.03
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1230
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            30028
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        30.99
_diffrn_reflns_theta_max         30.99
_diffrn_reflns_theta_min         5.50
_exptl_absorpt_coefficient_mu    24.782
_exptl_absorpt_correction_T_max  0.8655
_exptl_absorpt_correction_T_min  0.3704
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;  Shape and scale corrections using equivalent reflections.
   Shape function based on spherical harmonics.
   Highest even and odd order for spherical harmonics:  4  and  1
 Symmetry information for component no. 1:
   Laue group:  6/mmm
   Friedel opposites are equivalent.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.540
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             14928
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.008
_exptl_crystal_size_min          0.006
_platon_squeeze_details
;
;
_refine_diff_density_max         2.578
_refine_diff_density_min         -2.955
_refine_diff_density_rms         0.366
_refine_ls_extinction_coef       0.000049(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         5933
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      0.943
_refine_ls_R_factor_all          0.1217
_refine_ls_R_factor_gt           0.0749
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1136P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1892
_refine_ls_wR_factor_ref         0.2054
_reflns_number_gt                3120
_reflns_number_total             5933
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900940s_si_002.cif
_cod_data_source_block           ASU-21
_cod_database_code               4303442
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1, y+1, -z+1/2'
'x+1, -y+1, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'x-1/2, -y-1/2, z'
'-x-1/2, y-1/2, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'x, -y, z+1/2'
'-x, y, 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 0.13750(4) 0.26434(8) 0.40051(15) 0.0279(5) Uani 1 1 d . . .
Ge2 Ge 0.11787(4) 0.36204(7) 0.34832(16) 0.0303(6) Uani 1 1 d . . .
Ge3 Ge 0.13067(4) 0.16052(9) 0.34622(16) 0.0352(6) Uani 1 1 d . . .
Ge4 Ge 0.18637(4) 0.41226(8) 0.10009(14) 0.0244(5) Uani 1 1 d . . .
Ge5 Ge 0.12760(4) 0.39012(8) 0.15095(15) 0.0334(6) Uani 1 1 d . . .
Ge6 Ge 0.23438(4) 0.47467(8) 0.15383(15) 0.0294(5) Uani 1 1 d . . .
Ge7 Ge 0.05022(4) 0.17408(8) 0.09930(15) 0.0310(6) Uani 1 1 d D . .
Ge8 Ge 0.00932(4) 0.25112(9) 0.15054(16) 0.0313(6) Uani 1 1 d . . .
Ge9 Ge 0.10618(4) 0.13565(8) 0.15400(17) 0.0400(6) Uani 1 1 d . . .
Ge10 Ge 0.14135(5) 0.46028(11) 0.0000 0.0261(8) Uani 1 2 d S . .
Ge11 Ge 0.19681(5) 0.50239(12) 0.0000 0.0243(7) Uani 1 2 d S . .
Ge12 Ge 0.26691(6) 0.41869(13) 0.0000 0.0403(9) Uani 1 2 d S . .
Ge13 Ge 0.22045(7) 0.33915(13) 0.0000 0.0471(9) Uani 1 2 d S . .
Ge14 Ge 0.05055(5) 0.26547(11) 0.0000 0.0260(8) Uani 1 2 d S . .
Ge15 Ge 0.10005(6) 0.20543(11) 0.0000 0.0253(7) Uani 1 2 d S . .
Ge16 Ge 0.09497(9) 0.05832(14) 0.0000 0.0653(12) Uani 1 2 d S . .
Ge17 Ge 0.10717(6) 0.31458(10) 0.0000 0.0246(7) Uani 1 2 d S . .
Ge18 Ge 0.03088(9) 0.08689(14) 0.0000 0.0658(12) Uani 1 2 d S . .
Ge19 Ge 0.09759(5) 0.20317(11) 0.5000 0.0222(7) Uani 1 2 d S . .
Ge20 Ge 0.14601(6) 0.43152(13) 0.5000 0.0355(9) Uani 1 2 d S . .
Ge21 Ge 0.09064(5) 0.30703(11) 0.5000 0.0219(7) Uani 1 2 d S . .
Ge22 Ge 0.03867(5) 0.24405(13) 0.5000 0.0365(9) Uani 1 2 d S . .
Ge23 Ge 0.17543(6) 0.13970(14) 0.5000 0.0463(10) Uani 1 2 d S . .
Ge24 Ge 0.19111(6) 0.25060(15) 0.5000 0.0525(11) Uani 1 2 d S . .
OA1 O 0.1305(3) 0.3108(5) 0.5000 0.0237(9) Uiso 1 2 d S . .
OA2 O 0.1358(3) 0.2139(5) 0.5000 0.0237(9) Uiso 1 2 d S . .
OA3 O 0.0983(2) 0.2566(4) 0.4172(9) 0.0254(8) Uiso 1 1 d . . .
OA4 O 0.1744(2) 0.2739(4) 0.4045(9) 0.038(3) Uiso 1 1 d . . .
OA5 O 0.2242(4) 0.2769(9) 0.5000 0.068(2) Uiso 1 2 d S . .
OA6 O 0.1958(4) 0.1922(7) 0.5000 0.0559(18) Uiso 1 2 d S . .
OA7 O 0.3020(4) 0.4055(5) 0.0000 0.048(2) Uiso 1 2 d S . .
OA8 O 0.1587(2) 0.1344(4) 0.3986(8) 0.0346(11) Uiso 1 1 d . . .
OA9 O 0.1379(2) 0.2162(4) 0.3161(9) 0.0333(9) Uiso 1 1 d . . .
OA10 O 0.1218(2) 0.1226(3) 0.2515(11) 0.043(3) Uiso 1 1 d . . .
OA11 O 0.1016(2) 0.1609(4) 0.4115(9) 0.035(3) Uiso 1 1 d . . .
OA12 O 0.0604(3) 0.1916(5) 0.5000 0.0227(13) Uiso 1 2 d S . .
OA13 O 0.0218(2) 0.2319(4) 0.4039(8) 0.037(3) Uiso 1 1 d . . .
OA14 O 0.0538(3) 0.2943(6) 0.5000 0.0332(16) Uiso 1 2 d S . .
OA15 O 0.0890(2) 0.3508(4) 0.4114(9) 0.0322(9) Uiso 1 1 d . . .
OA16 O 0.10706(18) 0.3909(4) 0.2513(9) 0.0325(11) Uiso 1 1 d . . .
OA17 O 0.1408(2) 0.3992(4) 0.3945(9) 0.0314(8) Uiso 1 1 d . . .
OA18 O 0.1327(2) 0.3103(4) 0.3138(9) 0.0314(8) Uiso 1 1 d . . .
OB1 O 0.1634(3) 0.4023(5) 0.0000 0.0237(9) Uiso 1 2 d S . .
OB2 O 0.2081(2) 0.4306(5) 0.0000 0.0237(9) Uiso 1 2 d S . .
OB3 O 0.1697(2) 0.4753(4) 0.0842(9) 0.0254(8) Uiso 1 1 d . . .
OB4 O 0.2022(2) 0.3530(4) 0.0948(9) 0.031(3) Uiso 1 1 d . . .
OB5 O 0.2257(4) 0.2797(9) 0.0000 0.068(2) Uiso 1 2 d S . .
OB6 O 0.2534(4) 0.3632(7) 0.0000 0.0559(18) Uiso 1 2 d S . .
OB8 O 0.2629(2) 0.4492(4) 0.1004(9) 0.0346(11) Uiso 1 1 d . . .
OB9 O 0.2092(2) 0.4334(4) 0.1883(9) 0.0333(9) Uiso 1 1 d . . .
OB10 O 0.2497(3) 0.5000 0.2500 0.019(4) Uiso 1 2 d S . .
OB11 O 0.2201(2) 0.5222(4) -0.0891(8) 0.024(3) Uiso 1 1 d . . .
OB12 O 0.1790(3) 0.4406(5) 0.5000 0.0227(13) Uiso 1 2 d S . .
OB14 O 0.1253(3) 0.4822(6) 0.5000 0.0332(16) Uiso 1 2 d S . .
OB15 O 0.1184(2) 0.4411(4) 0.0897(9) 0.0322(9) Uiso 1 1 d . . .
OB17 O 0.1179(2) 0.3400(4) 0.0990(8) 0.0314(8) Uiso 1 1 d . . .
OB18 O 0.1608(2) 0.3928(4) 0.1830(9) 0.0314(8) Uiso 1 1 d . . .
OC1 O 0.0302(3) 0.2036(5) 0.0000 0.0237(9) Uiso 1 2 d S . .
OC2 O 0.0745(3) 0.1528(5) 0.0000 0.0237(9) Uiso 1 2 d S . .
OC3 O 0.0733(2) 0.2316(4) 0.0839(9) 0.0254(8) Uiso 1 1 d . . .
OC4 O 0.0307(3) 0.1209(5) 0.0955(10) 0.051(4) Uiso 1 1 d . . .
OC5 O 0.0064(4) 0.0434(7) 0.0000 0.068(2) Uiso 1 2 d S . .
OC6 O 0.0605(4) 0.0472(7) 0.0000 0.0559(18) Uiso 1 2 d S . .
OC7 O 0.1127(2) 0.0018(7) 0.0000 0.048(2) Uiso 1 2 d S . .
OC8 O 0.1100(2) 0.0837(4) 0.0992(8) 0.0346(11) Uiso 1 1 d . . .
OC9 O 0.0736(2) 0.1519(4) 0.1854(8) 0.0333(9) Uiso 1 1 d D . .
OC11 O 0.1197(2) 0.1768(4) 0.0911(9) 0.038(3) Uiso 1 1 d . . .
OC12 O 0.1195(3) 0.2604(5) 0.0000 0.0227(13) Uiso 1 2 d S . .
OC14 O 0.0712(3) 0.3187(6) 0.0000 0.0332(16) Uiso 1 2 d S . .
OC15 O 0.0283(2) 0.2897(4) 0.0906(9) 0.0322(9) Uiso 1 1 d . . .
OC16 O 0.0000 0.2775(5) 0.2500 0.0325(11) Uiso 1 2 d S . .
OC18 O 0.0291(2) 0.2018(4) 0.1828(9) 0.0314(8) Uiso 1 1 d . . .
N11 N 0.4505(5) 0.3626(9) 0.8374(15) 0.132(9) Uiso 1 1 d D . .
C11 C 0.4549(15) 0.4134(13) 0.851(5) 0.142(10) Uiso 0.50 1 d PD . .
C12 C 0.4744(12) 0.431(2) 0.779(5) 0.142(10) Uiso 0.50 1 d PD . .
C13 C 0.4549(12) 0.4726(19) 0.768(4) 0.142(10) Uiso 0.50 1 d PD . .
C14 C 0.4624(11) 0.508(2) 0.696(5) 0.142(10) Uiso 0.50 1 d PD . .
C15 C 0.4566(14) 0.5575(18) 0.665(5) 0.142(10) Uiso 0.50 1 d PD . .
C16 C 0.4732(9) 0.6028(16) 0.678(5) 0.142(10) Uiso 0.50 1 d PD . .
N21 N 0.1596(3) 0.2673(5) 0.1520(11) 0.052(4) Uiso 1 1 d D . .
H21C H 0.1654 0.2877 0.1950 0.078 Uiso 1 1 calc . . .
H21D H 0.1433 0.2550 0.1688 0.078 Uiso 1 1 calc . . .
H21E H 0.1576 0.2828 0.0988 0.078 Uiso 1 1 calc . . .
C21 C 0.1798(5) 0.2286(10) 0.1412(18) 0.125(6) Uiso 1 1 d D . .
H21A H 0.1895 0.2321 0.0832 0.137 Uiso 1 1 calc R . .
H21B H 0.1704 0.1978 0.1412 0.137 Uiso 1 1 calc R . .
C22 C 0.2001(4) 0.2306(9) 0.219(2) 0.131(11) Uiso 1 1 d GD . .
H22A H 0.2139 0.2554 0.2078 0.144 Uiso 1 1 calc R . .
H22B H 0.1906 0.2381 0.2760 0.144 Uiso 1 1 calc R . .
C23 C 0.2138(5) 0.1827(9) 0.226(2) 0.27(3) Uiso 1 1 d GD . .
H23A H 0.2229 0.1797 0.2851 0.298 Uiso 1 1 calc R . .
H23B H 0.2000 0.1575 0.2213 0.298 Uiso 1 1 calc R . .
C24 C 0.2346(7) 0.1776(9) 0.151(3) 0.32(4) Uiso 1 1 d GD . .
H24A H 0.2484 0.2028 0.1555 0.356 Uiso 1 1 calc R . .
H24B H 0.2254 0.1806 0.0917 0.356 Uiso 1 1 calc R . .
C25 C 0.2482(6) 0.1297(11) 0.158(4) 0.34(4) Uiso 1 1 d GD . .
H25A H 0.2475 0.1183 0.2205 0.370 Uiso 1 1 calc R . .
H25B H 0.2386 0.1067 0.1191 0.370 Uiso 1 1 calc R . .
C26 C 0.2773(5) 0.1342(10) 0.128(2) 0.125(6) Uiso 1 1 d D . .
H26A H 0.2765 0.1283 0.0620 0.137 Uiso 1 1 calc R . .
H26B H 0.2812 0.1682 0.1339 0.137 Uiso 1 1 calc R . .
N22 N 0.3017(5) 0.1125(9) 0.1543(18) 0.106(8) Uiso 1 1 d D . .
H22C H 0.3100 0.1304 0.1969 0.159 Uiso 1 1 calc . . .
H22D H 0.3128 0.1094 0.1058 0.159 Uiso 1 1 calc . . .
H22E H 0.2980 0.0835 0.1774 0.159 Uiso 1 1 calc . . .
OW1 O 0.1519(4) 0.5000 0.2500 0.092(8) Uiso 1 2 d SD . .
H1A H 0.1595(4) 0.4891(7) 0.2013(14) 0.138 Uiso 1 1 d D . .
N N 0.0793(4) 0.2787(7) 0.2509(14) 0.106(7) Uiso 1 1 d R . .
H2A H 0.0749 0.2659 0.3043 0.158 Uiso 1 1 d R . .
H2B H 0.0744 0.2589 0.2063 0.158 Uiso 1 1 d R . .
H2C H 0.0705 0.3062 0.2442 0.158 Uiso 1 1 d R . .
H2D H 0.0973 0.2837 0.2487 0.158 Uiso 1 1 d R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0079 0.0037 '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 -1.5895 3.3327 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0144 0.0075 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0240 0.0136 '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
_geom_angle_publ_flag
OA4 Ge1 OA18 92.5(5) . . ?
OA4 Ge1 OA9 96.9(5) . . ?
OA18 Ge1 OA9 93.0(6) . . ?
OA4 Ge1 OA3 170.7(6) . . ?
OA18 Ge1 OA3 92.4(5) . . ?
OA9 Ge1 OA3 90.7(5) . . ?
OA4 Ge1 OA1 92.9(6) . . ?
OA18 Ge1 OA1 91.5(5) . . ?
OA9 Ge1 OA1 169.1(5) . . ?
OA3 Ge1 OA1 79.1(5) . . ?
OA4 Ge1 OA2 96.9(5) . . ?
OA18 Ge1 OA2 170.3(5) . . ?
OA9 Ge1 OA2 88.4(5) . . ?
OA3 Ge1 OA2 77.9(5) . . ?
OA1 Ge1 OA2 85.5(4) . . ?
OA17 Ge2 OA18 111.8(5) . . ?
OA17 Ge2 OA15 116.3(6) . . ?
OA18 Ge2 OA15 110.7(6) . . ?
OA17 Ge2 OA16 104.2(6) . . ?
OA18 Ge2 OA16 106.6(6) . . ?
OA15 Ge2 OA16 106.5(5) . . ?
OA9 Ge3 OA11 108.6(6) . . ?
OA9 Ge3 OA8 110.5(5) . . ?
OA11 Ge3 OA8 114.0(6) . . ?
OA9 Ge3 OA10 113.6(6) . . ?
OA11 Ge3 OA10 103.8(5) . . ?
OA8 Ge3 OA10 106.3(5) . . ?
OB9 Ge4 OB18 92.2(5) . . ?
OB9 Ge4 OB4 94.1(5) . . ?
OB18 Ge4 OB4 92.3(5) . . ?
OB9 Ge4 OB1 168.9(6) . . ?
OB18 Ge4 OB1 94.2(5) . . ?
OB4 Ge4 OB1 94.7(6) . . ?
OB9 Ge4 OB2 97.2(5) . . ?
OB18 Ge4 OB2 170.4(5) . . ?
OB4 Ge4 OB2 88.9(6) . . ?
OB1 Ge4 OB2 76.2(5) . . ?
OB9 Ge4 OB3 92.4(5) . . ?
OB18 Ge4 OB3 94.0(5) . . ?
OB4 Ge4 OB3 170.8(6) . . ?
OB1 Ge4 OB3 78.1(6) . . ?
OB2 Ge4 OB3 83.8(5) . . ?
OB17 Ge5 OB18 115.8(5) . . ?
OB17 Ge5 OB15 112.5(6) . . ?
OB18 Ge5 OB15 110.6(5) . . ?
OB17 Ge5 OA16 103.3(6) . . ?
OB18 Ge5 OA16 107.9(6) . . ?
OB15 Ge5 OA16 105.8(5) . . ?
OB10 Ge6 OB8 100.9(6) . . ?
OB10 Ge6 OB9 109.5(5) . . ?
OB8 Ge6 OB9 114.4(6) . . ?
OB10 Ge6 OB11 107.0(4) . 10 ?
OB8 Ge6 OB11 112.2(6) . 10 ?
OB9 Ge6 OB11 112.0(5) . 10 ?
OC4 Ge7 OC18 94.5(6) . . ?
OC4 Ge7 OC9 94.0(6) . . ?
OC18 Ge7 OC9 91.9(5) . . ?
OC4 Ge7 OC1 93.8(6) . . ?
OC18 Ge7 OC1 92.3(5) . . ?
OC9 Ge7 OC1 170.9(5) . . ?
OC4 Ge7 OC2 92.5(6) . . ?
OC18 Ge7 OC2 171.7(6) . . ?
OC9 Ge7 OC2 92.0(5) . . ?
OC1 Ge7 OC2 82.9(4) . . ?
OC4 Ge7 OC3 171.3(6) . . ?
OC18 Ge7 OC3 92.9(5) . . ?
OC9 Ge7 OC3 90.3(5) . . ?
OC1 Ge7 OC3 81.4(5) . . ?
OC2 Ge7 OC3 79.8(6) . . ?
OC15 Ge8 OC16 108.5(6) . . ?
OC15 Ge8 OC18 110.7(5) . . ?
OC16 Ge8 OC18 105.0(5) . . ?
OC15 Ge8 OA13 115.1(6) . 7_445 ?
OC16 Ge8 OA13 106.8(4) . 7_445 ?
OC18 Ge8 OA13 110.2(5) . 7_445 ?
OC11 Ge9 OA10 117.6(6) . . ?
OC11 Ge9 OC8 107.6(6) . . ?
OA10 Ge9 OC8 99.8(5) . . ?
OC11 Ge9 OC9 109.8(6) . . ?
OA10 Ge9 OC9 104.5(6) . . ?
OC8 Ge9 OC9 117.6(5) . . ?
OB14 Ge10 OB15 90.0(5) 15_564 . ?
OB14 Ge10 OB15 90.0(5) 15_564 10 ?
OB15 Ge10 OB15 93.5(8) . 10 ?
OB14 Ge10 OB3 96.7(5) 15_564 . ?
OB15 Ge10 OB3 92.3(5) . . ?
OB15 Ge10 OB3 171.2(5) 10 . ?
OB14 Ge10 OB3 96.7(5) 15_564 10 ?
OB15 Ge10 OB3 171.2(5) . 10 ?
OB15 Ge10 OB3 92.3(5) 10 10 ?
OB3 Ge10 OB3 81.2(7) . 10 ?
OB14 Ge10 OB1 172.4(7) 15_564 . ?
OB15 Ge10 OB1 95.2(5) . . ?
OB15 Ge10 OB1 95.2(5) 10 . ?
OB3 Ge10 OB1 77.6(5) . . ?
OB3 Ge10 OB1 77.6(5) 10 . ?
OB11 Ge11 OB11 92.1(7) 10 . ?
OB11 Ge11 OB12 91.5(5) 10 15_564 ?
OB11 Ge11 OB12 91.5(5) . 15_564 ?
OB11 Ge11 OB3 172.5(5) 10 10 ?
OB11 Ge11 OB3 94.8(5) . 10 ?
OB12 Ge11 OB3 91.2(5) 15_564 10 ?
OB11 Ge11 OB3 94.8(5) 10 . ?
OB11 Ge11 OB3 172.5(5) . . ?
OB12 Ge11 OB3 91.2(5) 15_564 . ?
OB3 Ge11 OB3 78.2(7) 10 . ?
OB11 Ge11 OB2 97.6(4) 10 . ?
OB11 Ge11 OB2 97.6(4) . . ?
OB12 Ge11 OB2 166.8(5) 15_564 . ?
OB3 Ge11 OB2 78.6(4) 10 . ?
OB3 Ge11 OB2 78.6(4) . . ?
OB6 Ge12 OB8 114.6(5) . . ?
OB6 Ge12 OB8 114.6(5) . 10 ?
OB8 Ge12 OB8 118.4(8) . 10 ?
OB6 Ge12 OA7 100.7(8) . . ?
OB8 Ge12 OA7 102.4(4) . . ?
OB8 Ge12 OA7 102.4(4) 10 . ?
OB5 Ge13 OB4 107.8(6) . . ?
OB5 Ge13 OB4 107.8(6) . 10 ?
OB4 Ge13 OB4 110.2(8) . 10 ?
OB5 Ge13 OB6 104.1(10) . . ?
OB4 Ge13 OB6 113.2(5) . . ?
OB4 Ge13 OB6 113.2(5) 10 . ?
OC14 Ge14 OC15 91.2(5) . . ?
OC14 Ge14 OC15 91.2(5) . 10 ?
OC15 Ge14 OC15 92.2(8) . 10 ?
OC14 Ge14 OC3 95.2(5) . . ?
OC15 Ge14 OC3 93.4(5) . . ?
OC15 Ge14 OC3 171.4(5) 10 . ?
OC14 Ge14 OC3 95.2(5) . 10 ?
OC15 Ge14 OC3 171.4(5) . 10 ?
OC15 Ge14 OC3 93.4(5) 10 10 ?
OC3 Ge14 OC3 80.3(7) . 10 ?
OC14 Ge14 OC1 175.8(6) . . ?
OC15 Ge14 OC1 91.7(5) . . ?
OC15 Ge14 OC1 91.7(5) 10 . ?
OC3 Ge14 OC1 81.6(5) . . ?
OC3 Ge14 OC1 81.6(5) 10 . ?
OC12 Ge15 OC11 95.9(5) . . ?
OC12 Ge15 OC11 95.9(5) . 10 ?
OC11 Ge15 OC11 94.0(8) . 10 ?
OC12 Ge15 OC2 171.5(6) . . ?
OC11 Ge15 OC2 89.9(5) . . ?
OC11 Ge15 OC2 89.9(5) 10 . ?
OC12 Ge15 OC3 91.6(5) . 10 ?
OC11 Ge15 OC3 169.2(5) . 10 ?
OC11 Ge15 OC3 93.0(5) 10 10 ?
OC2 Ge15 OC3 81.9(5) . 10 ?
OC12 Ge15 OC3 91.6(5) . . ?
OC11 Ge15 OC3 93.0(5) . . ?
OC11 Ge15 OC3 169.2(5) 10 . ?
OC2 Ge15 OC3 81.9(5) . . ?
OC3 Ge15 OC3 79.0(7) 10 . ?
OC6 Ge16 OC8 118.6(4) . . ?
OC6 Ge16 OC8 118.6(4) . 10 ?
OC8 Ge16 OC8 109.8(7) . 10 ?
OC6 Ge16 OC7 107.9(8) . . ?
OC8 Ge16 OC7 99.0(5) . . ?
OC8 Ge16 OC7 99.0(5) 10 . ?
OC12 Ge17 OB17 106.1(4) . . ?
OC12 Ge17 OB17 106.1(4) . 10 ?
OB17 Ge17 OB17 117.4(7) . 10 ?
OC12 Ge17 OC14 115.3(7) . . ?
OB17 Ge17 OC14 106.2(4) . . ?
OB17 Ge17 OC14 106.2(4) 10 . ?
OC4 Ge18 OC4 111.4(10) . 10 ?
OC4 Ge18 OC5 113.5(5) . . ?
OC4 Ge18 OC5 113.5(5) 10 . ?
OC4 Ge18 OC6 110.5(5) . . ?
OC4 Ge18 OC6 110.5(5) 10 . ?
OC5 Ge18 OC6 96.5(9) . . ?
OA11 Ge19 OA11 94.4(8) 10_556 . ?
OA11 Ge19 OA12 89.4(5) 10_556 . ?
OA11 Ge19 OA12 89.4(5) . . ?
OA11 Ge19 OA2 89.9(5) 10_556 . ?
OA11 Ge19 OA2 89.9(5) . . ?
OA12 Ge19 OA2 179.0(6) . . ?
OA11 Ge19 OA3 93.3(5) 10_556 10_556 ?
OA11 Ge19 OA3 168.8(5) . 10_556 ?
OA12 Ge19 OA3 98.9(5) . 10_556 ?
OA2 Ge19 OA3 81.9(5) . 10_556 ?
OA11 Ge19 OA3 168.8(5) 10_556 . ?
OA11 Ge19 OA3 93.3(5) . . ?
OA12 Ge19 OA3 98.9(5) . . ?
OA2 Ge19 OA3 81.9(5) . . ?
OA3 Ge19 OA3 78.0(7) 10_556 . ?
OB12 Ge20 OB14 116.3(7) . . ?
OB12 Ge20 OA17 102.5(4) . . ?
OB14 Ge20 OA17 109.1(4) . . ?
OB12 Ge20 OA17 102.5(4) . 10_556 ?
OB14 Ge20 OA17 109.1(4) . 10_556 ?
OA17 Ge20 OA17 117.3(8) . 10_556 ?
OA15 Ge21 OA15 93.1(8) 10_556 . ?
OA15 Ge21 OA14 95.2(5) 10_556 . ?
OA15 Ge21 OA14 95.2(5) . . ?
OA15 Ge21 OA3 93.2(5) 10_556 10_556 ?
OA15 Ge21 OA3 169.4(5) . 10_556 ?
OA14 Ge21 OA3 92.6(5) . 10_556 ?
OA15 Ge21 OA3 169.4(5) 10_556 . ?
OA15 Ge21 OA3 93.2(5) . . ?
OA14 Ge21 OA3 92.6(5) . . ?
OA3 Ge21 OA3 79.4(7) 10_556 . ?
OA15 Ge21 OA1 90.4(5) 10_556 . ?
OA15 Ge21 OA1 90.4(5) . . ?
OA14 Ge21 OA1 171.8(7) . . ?
OA3 Ge21 OA1 81.1(4) 10_556 . ?
OA3 Ge21 OA1 81.1(4) . . ?
OA14 Ge22 OA13 114.1(5) . 10_556 ?
OA14 Ge22 OA13 114.1(5) . . ?
OA13 Ge22 OA13 115.5(8) 10_556 . ?
OA14 Ge22 OA12 116.8(7) . . ?
OA13 Ge22 OA12 97.0(4) 10_556 . ?
OA13 Ge22 OA12 97.0(4) . . ?
OA7 Ge23 OA8 104.2(4) 13 . ?
OA7 Ge23 OA8 104.2(4) 13 10_556 ?
OA8 Ge23 OA8 121.9(7) . 10_556 ?
OA7 Ge23 OA6 105.3(8) 13 . ?
OA8 Ge23 OA6 109.8(5) . . ?
OA8 Ge23 OA6 109.8(5) 10_556 . ?
OA6 Ge24 OA4 115.7(5) . . ?
OA6 Ge24 OA4 115.7(5) . 10_556 ?
OA4 Ge24 OA4 106.8(8) . 10_556 ?
OA6 Ge24 OA5 106.7(10) . . ?
OA4 Ge24 OA5 105.5(6) . . ?
OA4 Ge24 OA5 105.5(6) 10_556 . ?
Ge21 OA1 Ge1 97.9(5) . 10_556 ?
Ge21 OA1 Ge1 97.9(5) . . ?
Ge1 OA1 Ge1 94.6(6) 10_556 . ?
Ge19 OA2 Ge1 98.8(5) . 10_556 ?
Ge19 OA2 Ge1 98.8(5) . . ?
Ge1 OA2 Ge1 91.7(6) 10_556 . ?
Ge21 OA3 Ge19 99.9(6) . . ?
Ge21 OA3 Ge1 100.9(5) . . ?
Ge19 OA3 Ge1 100.6(5) . . ?
Ge24 OA4 Ge1 115.5(7) . . ?
Ge24 OA6 Ge23 138.2(12) . . ?
Ge23 OA7 Ge12 143.0(8) 13 . ?
Ge23 OA8 Ge3 136.7(7) . . ?
Ge3 OA9 Ge1 120.8(8) . . ?
Ge9 OA10 Ge3 130.0(6) . . ?
Ge3 OA11 Ge19 120.4(6) . . ?
Ge22 OA12 Ge19 115.5(7) . . ?
Ge22 OA13 Ge8 137.0(7) . 7_445 ?
Ge22 OA14 Ge21 128.8(10) . . ?
Ge2 OA15 Ge21 118.9(7) . . ?
Ge2 OA16 Ge5 120.5(4) . . ?
Ge2 OA17 Ge20 138.9(7) . . ?
Ge2 OA18 Ge1 116.7(7) . . ?
Ge4 OB1 Ge4 103.9(7) . 10 ?
Ge4 OB1 Ge10 101.8(5) . . ?
Ge4 OB1 Ge10 101.8(5) 10 . ?
Ge4 OB2 Ge4 102.7(6) 10 . ?
Ge4 OB2 Ge11 96.7(5) 10 . ?
Ge4 OB2 Ge11 96.7(5) . . ?
Ge10 OB3 Ge11 99.5(6) . . ?
Ge10 OB3 Ge4 100.2(5) . . ?
Ge11 OB3 Ge4 98.5(5) . . ?
Ge13 OB4 Ge4 117.5(7) . . ?
Ge12 OB6 Ge13 135.7(12) . . ?
Ge12 OB8 Ge6 132.7(7) . . ?
Ge6 OB9 Ge4 116.0(7) . . ?
Ge6 OB10 Ge6 129.4(8) . 8_455 ?
Ge6 OB11 Ge11 113.5(6) 10 . ?
Ge20 OB12 Ge11 127.4(8) . 15_565 ?
Ge20 OB14 Ge10 118.9(9) . 15_565 ?
Ge5 OB15 Ge10 117.5(6) . . ?
Ge5 OB17 Ge17 146.2(7) . . ?
Ge5 OB18 Ge4 118.7(7) . . ?
Ge7 OC1 Ge7 97.5(6) . 10 ?
Ge7 OC1 Ge14 97.0(5) . . ?
Ge7 OC1 Ge14 97.0(5) 10 . ?
Ge15 OC2 Ge7 98.8(6) . . ?
Ge15 OC2 Ge7 98.8(6) . 10 ?
Ge7 OC2 Ge7 95.4(6) . 10 ?
Ge14 OC3 Ge15 99.7(6) . . ?
Ge14 OC3 Ge7 98.7(5) . . ?
Ge15 OC3 Ge7 98.3(5) . . ?
Ge18 OC4 Ge7 119.8(8) . . ?
Ge16 OC6 Ge18 131.7(11) . . ?
Ge9 OC8 Ge16 134.1(7) . . ?
Ge9 OC9 Ge7 119.0(7) . . ?
Ge9 OC11 Ge15 121.3(7) . . ?
Ge17 OC12 Ge15 127.0(8) . . ?
Ge17 OC14 Ge14 120.1(9) . . ?
Ge8 OC15 Ge14 117.6(6) . . ?
Ge8 OC16 Ge8 128.4(9) 7_445 . ?
Ge8 OC18 Ge7 118.5(7) . . ?
C11 N11 C16 43(3) . 8_456 ?
C15 C11 C16 102(7) 8_456 8_456 ?
C15 C11 N11 156(10) 8_456 . ?
C16 C11 N11 70(2) 8_456 . ?
C15 C11 C12 56(6) 8_456 . ?
C16 C11 C12 49(4) 8_456 . ?
N11 C11 C12 108(4) . . ?
C16 C12 C15 79(5) 8_456 8_456 ?
C16 C12 C11 46(4) 8_456 . ?
C15 C12 C11 35(3) 8_456 . ?
C16 C12 C13 132(6) 8_456 . ?
C15 C12 C13 55(4) 8_456 . ?
C11 C12 C13 86(4) . . ?
C14 C13 C15 85(7) 8_456 8_456 ?
C14 C13 C14 85(9) 8_456 . ?
C15 C13 C14 162(7) 8_456 . ?
C14 C13 C12 100(7) 8_456 . ?
C15 C13 C12 51(4) 8_456 . ?
C14 C13 C12 116(5) . . ?
C14 C13 C13 65(6) 8_456 8_456 ?
C15 C13 C13 149(7) 8_456 8_456 ?
C14 C13 C13 31(4) . 8_456 ?
C12 C13 C13 140(3) . 8_456 ?
C13 C14 C13 83(8) 8_456 . ?
C13 C14 C15 60(6) 8_456 . ?
C13 C14 C15 142(7) . . ?
C11 C15 C12 90(6) 8_456 8_456 ?
C11 C15 C13 146(10) 8_456 8_456 ?
C12 C15 C13 74(5) 8_456 8_456 ?
C11 C15 C14 175(9) 8_456 . ?
C12 C15 C14 86(6) 8_456 . ?
C13 C15 C14 35(4) 8_456 . ?
C11 C15 C16 44(5) 8_456 . ?
C12 C15 C16 47(4) 8_456 . ?
C13 C15 C16 119(6) 8_456 . ?
C14 C15 C16 131(5) . . ?
C11 C16 C12 85(5) 8_456 8_456 ?
C11 C16 N11 67(2) 8_456 8_456 ?
C12 C16 N11 131(7) 8_456 8_456 ?
C11 C16 C15 33(3) 8_456 . ?
C12 C16 C15 53(5) 8_456 . ?
N11 C16 C15 98(4) 8_456 . ?
C21 N21 H21C 109.5 . . ?
C21 N21 H21D 109.5 . . ?
H21C N21 H21D 109.5 . . ?
C21 N21 H21E 109.5 . . ?
H21C N21 H21E 109.5 . . ?
H21D N21 H21E 109.5 . . ?
N21 C21 C22 109.1(13) . . ?
N21 C21 H21A 109.9 . . ?
C22 C21 H21A 109.9 . . ?
N21 C21 H21B 109.9 . . ?
C22 C21 H21B 109.9 . . ?
H21A C21 H21B 108.3 . . ?
C23 C22 C21 107.8(12) . . ?
C23 C22 H22A 110.1 . . ?
C21 C22 H22A 110.1 . . ?
C23 C22 H22B 110.1 . . ?
C21 C22 H22B 110.1 . . ?
H22A C22 H22B 108.5 . . ?
C24 C23 C22 109.4 . . ?
C24 C23 H23A 109.8 . . ?
C22 C23 H23A 109.8 . . ?
C24 C23 H23B 109.8 . . ?
C22 C23 H23B 109.8 . . ?
H23A C23 H23B 108.2 . . ?
C23 C24 C25 109.4 . . ?
C23 C24 H24A 109.8 . . ?
C25 C24 H24A 109.8 . . ?
C23 C24 H24B 109.8 . . ?
C25 C24 H24B 109.8 . . ?
H24A C24 H24B 108.2 . . ?
C26 C25 C24 109.0(13) . . ?
C26 C25 H25A 109.9 . . ?
C24 C25 H25A 109.9 . . ?
C26 C25 H25B 109.9 . . ?
C24 C25 H25B 109.9 . . ?
H25A C25 H25B 108.3 . . ?
N22 C26 C25 134(3) . . ?
N22 C26 H26A 103.8 . . ?
C25 C26 H26A 103.8 . . ?
N22 C26 H26B 103.8 . . ?
C25 C26 H26B 103.8 . . ?
H26A C26 H26B 105.4 . . ?
C26 N22 H22C 109.5 . . ?
C26 N22 H22D 109.5 . . ?
H22C N22 H22D 109.5 . . ?
C26 N22 H22E 109.5 . . ?
H22C N22 H22E 109.5 . . ?
H22D N22 H22E 109.5 . . ?
H2A N H2B 109.5 . . ?
H2A N H2C 109.5 . . ?
H2B N H2C 109.5 . . ?
H2A N H2D 109.5 . . ?
H2B N H2D 109.5 . . ?
H2C N H2D 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ge1 OA4 1.838(11) . ?
Ge1 OA18 1.852(12) . ?
Ge1 OA9 1.856(13) . ?
Ge1 OA3 1.960(10) . ?
Ge1 OA1 2.013(10) . ?
Ge1 OA2 2.062(10) . ?
Ge2 OA17 1.691(12) . ?
Ge2 OA18 1.721(12) . ?
Ge2 OA15 1.732(12) . ?
Ge2 OA16 1.743(13) . ?
Ge3 OA9 1.684(12) . ?
Ge3 OA11 1.730(12) . ?
Ge3 OA8 1.751(11) . ?
Ge3 OA10 1.827(14) . ?
Ge4 OB9 1.828(12) . ?
Ge4 OB18 1.846(12) . ?
Ge4 OB4 1.857(12) . ?
Ge4 OB1 1.889(9) . ?
Ge4 OB2 1.905(8) . ?
Ge4 OB3 1.986(11) . ?
Ge5 OB17 1.691(12) . ?
Ge5 OB18 1.707(11) . ?
Ge5 OB15 1.771(12) . ?
Ge5 OA16 1.803(13) . ?
Ge6 OB10 1.771(6) . ?
Ge6 OB8 1.771(12) . ?
Ge6 OB9 1.784(11) . ?
Ge6 OB11 1.803(12) 10 ?
Ge7 OC4 1.793(13) . ?
Ge7 OC18 1.802(12) . ?
Ge7 OC9 1.834(11) . ?
Ge7 OC1 1.964(9) . ?
Ge7 OC2 1.995(10) . ?
Ge7 OC3 2.004(11) . ?
Ge8 OC15 1.693(12) . ?
Ge8 OC16 1.720(7) . ?
Ge8 OC18 1.773(11) . ?
Ge8 OA13 1.816(11) 7_445 ?
Ge9 OC11 1.639(13) . ?
Ge9 OA10 1.682(15) . ?
Ge9 OC8 1.697(11) . ?
Ge9 OC9 1.734(11) . ?
Ge10 OB14 1.817(17) 15_564 ?
Ge10 OB15 1.830(12) . ?
Ge10 OB15 1.830(12) 10 ?
Ge10 OB3 1.924(12) . ?
Ge10 OB3 1.924(12) 10 ?
Ge10 OB1 1.975(15) . ?
Ge11 OB11 1.840(11) 10 ?
Ge11 OB11 1.840(11) . ?
Ge11 OB12 1.845(15) 15_564 ?
Ge11 OB3 1.985(11) 10 ?
Ge11 OB3 1.985(11) . ?
Ge11 OB2 2.115(14) . ?
Ge12 OB6 1.71(2) . ?
Ge12 OB8 1.737(13) . ?
Ge12 OB8 1.737(13) 10 ?
Ge12 OA7 1.77(2) . ?
Ge13 OB5 1.71(2) . ?
Ge13 OB4 1.719(13) . ?
Ge13 OB4 1.719(13) 10 ?
Ge13 OB6 1.76(2) . ?
Ge14 OC14 1.825(16) . ?
Ge14 OC15 1.870(12) . ?
Ge14 OC15 1.870(12) 10 ?
Ge14 OC3 1.934(12) . ?
Ge14 OC3 1.934(12) 10 ?
Ge14 OC1 2.027(15) . ?
Ge15 OC12 1.832(15) . ?
Ge15 OC11 1.852(13) . ?
Ge15 OC11 1.852(13) 10 ?
Ge15 OC2 1.955(15) . ?
Ge15 OC3 1.961(12) 10 ?
Ge15 OC3 1.961(12) . ?
Ge16 OC6 1.728(18) . ?
Ge16 OC8 1.801(12) . ?
Ge16 OC8 1.801(12) 10 ?
Ge16 OC7 1.829(19) . ?
Ge17 OC12 1.657(15) . ?
Ge17 OB17 1.723(12) . ?
Ge17 OB17 1.723(12) 10 ?
Ge17 OC14 1.776(15) . ?
Ge18 OC4 1.718(15) . ?
Ge18 OC4 1.718(15) 10 ?
Ge18 OC5 1.728(19) . ?
Ge18 OC6 1.844(19) . ?
Ge19 OA11 1.794(13) 10_556 ?
Ge19 OA11 1.794(13) . ?
Ge19 OA12 1.859(13) . ?
Ge19 OA2 1.905(14) . ?
Ge19 OA3 1.956(12) 10_556 ?
Ge19 OA3 1.956(12) . ?
Ge20 OB12 1.645(14) . ?
Ge20 OB14 1.767(16) . ?
Ge20 OA17 1.836(13) . ?
Ge20 OA17 1.836(13) 10_556 ?
Ge21 OA15 1.815(13) 10_556 ?
Ge21 OA15 1.815(13) . ?
Ge21 OA14 1.850(16) . ?
Ge21 OA3 1.928(12) 10_556 ?
Ge21 OA3 1.928(12) . ?
Ge21 OA1 1.964(14) . ?
Ge22 OA14 1.613(17) . ?
Ge22 OA13 1.689(12) 10_556 ?
Ge22 OA13 1.689(12) . ?
Ge22 OA12 1.837(14) . ?
Ge23 OA7 1.70(2) 13 ?
Ge23 OA8 1.725(12) . ?
Ge23 OA8 1.725(12) 10_556 ?
Ge23 OA6 1.80(2) . ?
Ge24 OA6 1.68(2) . ?
Ge24 OA4 1.770(13) . ?
Ge24 OA4 1.770(13) 10_556 ?
Ge24 OA5 1.80(2) . ?
OA1 Ge1 2.013(10) 10_556 ?
OA2 Ge1 2.062(10) 10_556 ?
OA7 Ge23 1.70(2) 13 ?
OA13 Ge8 1.816(11) 7_445 ?
OB1 Ge4 1.889(9) 10 ?
OB2 Ge4 1.905(8) 10 ?
OB10 Ge6 1.771(6) 8_455 ?
OB11 Ge6 1.803(12) 10 ?
OB12 Ge11 1.845(15) 15_565 ?
OB14 Ge10 1.817(17) 15_565 ?
OC1 Ge7 1.964(9) 10 ?
OC2 Ge7 1.995(10) 10 ?
OC16 Ge8 1.720(7) 7_445 ?
N11 C11 1.47(2) . ?
N11 C16 1.51(2) 8_456 ?
C11 C15 0.87(6) 8_456 ?
C11 C16 1.10(8) 8_456 ?
C11 C12 1.52(2) . ?
C12 C16 1.15(7) 8_456 ?
C12 C15 1.25(9) 8_456 ?
C12 C13 1.54(2) . ?
C13 C14 0.87(8) 8_456 ?
C13 C15 1.32(10) 8_456 ?
C13 C14 1.51(2) . ?
C13 C13 1.64(10) 8_456 ?
C14 C13 0.87(8) 8_456 ?
C14 C15 1.52(2) . ?
C15 C11 0.87(6) 8_456 ?
C15 C12 1.25(9) 8_456 ?
C15 C13 1.32(10) 8_456 ?
C15 C16 1.54(2) . ?
C16 C11 1.10(8) 8_456 ?
C16 C12 1.15(7) 8_456 ?
C16 N11 1.51(2) 8_456 ?
N21 C21 1.494(17) . ?
N21 H21C 0.9100 . ?
N21 H21D 0.9100 . ?
N21 H21E 0.9100 . ?
C21 C22 1.532(19) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.524(13) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.523(13) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.524(13) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.506(19) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 N22 1.407(17) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
N22 H22C 0.9100 . ?
N22 H22D 0.9100 . ?
N22 H22E 0.9100 . ?
OW1 H1A 0.871(10) . ?
N H2A 0.9006 . ?
N H2B 0.9006 . ?
N H2C 0.9006 . ?
N H2D 0.9006 . ?
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 0.169 0.000 0.213 502 33 ' '
2 0.500 0.000 0.226 1244 47 ' '
3 0.830 0.000 0.138 502 32 ' '
4 0.083 0.083 0.500 7 7 ' '
5 0.917 0.083 0.000 7 8 ' '
6 0.000 0.500 0.361 1244 47 ' '
7 0.331 0.500 0.490 502 32 ' '
8 0.670 0.500 -0.010 502 33 ' '
9 0.417 0.417 0.000 7 7 ' '
10 0.583 0.417 0.500 7 6 ' '
11 0.417 0.583 0.500 7 8 ' '
12 0.583 0.583 0.000 7 7 ' '
13 0.083 0.917 0.000 7 6 ' '
14 0.917 0.917 0.500 7 7 ' '
