#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:10:08 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180414 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/83/7208388.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_7208388
loop_
_publ_author_name
'Inge, A. Ken'
'Sun, Junliang'
'Moraga, Francisca'
'Guo, Bing'
'Zou, Xiaodong'
_publ_section_title
;
 Three low-dimensional open-germanates based on the 44 net
;
_journal_issue                   17
_journal_name_full               CrystEngComm
_journal_page_first              5465
_journal_paper_doi               10.1039/c2ce25665g
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C46.56 H154.45 Ge35.26 N23.28 O88.56'
_chemical_formula_weight         5034.09
_chemical_name_common            SU-73
_chemical_name_systematic
;
?
;
_space_group_IT_number           54
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2ac'
_symmetry_space_group_name_H-M   'P c c a'
_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            4
_cell_length_a                   54.371(11)
_cell_length_b                   8.8600(18)
_cell_length_c                   31.224(6)
_cell_measurement_temperature    100(2)
_cell_volume                     15041(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.90770
_diffrn_reflns_av_R_equivalents  0.1138
_diffrn_reflns_av_sigmaI/netI    0.0547
_diffrn_reflns_limit_h_max       64
_diffrn_reflns_limit_h_min       -65
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            180891
_diffrn_reflns_theta_full        33.48
_diffrn_reflns_theta_max         33.48
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    13.274
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9856
_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: 8 and 1
Point group: 222
Friedel opposites are not equivalent.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.155
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             9177
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_platon_squeeze_details
;
;
_refine_diff_density_max         2.878
_refine_diff_density_min         -1.529
_refine_diff_density_rms         0.233
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     727
_refine_ls_number_reflns         14057
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0535
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0987P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1360
_refine_ls_wR_factor_ref         0.1464
_reflns_number_gt                10647
_reflns_number_total             14057
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25665g.txt
_cod_data_source_block           SU-72
_cod_database_code               7208388
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z'
'-x, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'x, -y, z-1/2'
'-x-1/2, 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 0.2500 0.5000 0.11213(4) 0.0135(3) Uani 1 2 d S . .
Ge2 Ge 0.228596(19) 0.40132(11) 0.00474(3) 0.0242(2) Uani 1 1 d . . .
Ge3 Ge 0.202131(16) 0.61009(9) 0.06832(3) 0.01428(19) Uani 1 1 d . . .
Ge4 Ge 0.246891(17) 0.81354(9) 0.06928(3) 0.0185(2) Uani 1 1 d . . .
Ge5 Ge 0.133308(16) 0.50746(8) 0.20008(3) 0.01002(18) Uani 1 1 d . . .
Ge6 Ge 0.075535(16) 0.60190(9) 0.15299(3) 0.01041(18) Uani 1 1 d . . .
Ge7 Ge 0.102503(15) 0.40035(8) 0.09506(3) 0.00890(17) Uani 1 1 d . . .
Ge8 Ge 0.082459(16) 0.39851(8) 0.23112(2) 0.01084(18) Uani 1 1 d . . .
Ge9 Ge 0.147110(16) 0.61389(8) 0.10964(3) 0.01081(18) Uani 1 1 d . . .
Ge10 Ge 0.117556(16) 0.82269(8) 0.16660(3) 0.01142(18) Uani 1 1 d . . .
Ge11 Ge 0.113255(16) 0.19554(8) 0.17415(2) 0.00917(18) Uani 1 1 d . . .
Ge12 Ge 0.098449(15) 0.47586(8) -0.09470(3) 0.00850(17) Uani 1 1 d . . .
Ge13 Ge 0.035302(16) 0.37418(9) -0.11396(3) 0.01297(18) Uani 1 1 d . . .
Ge14 Ge 0.041407(16) 0.56779(9) -0.04003(3) 0.01310(19) Uani 1 1 d . . .
Ge15 Ge 0.065905(16) 0.58920(8) -0.16974(2) 0.01029(18) Uani 1 1 d . . .
Ge16 Ge 0.073151(17) 0.78877(8) -0.09174(3) 0.01128(18) Uani 1 1 d . . .
Ge17 Ge 0.075210(16) 0.16105(8) -0.08114(3) 0.01030(18) Uani 1 1 d . . .
Ge18 Ge 0.082639(16) 0.36439(8) -0.00348(2) 0.00953(18) Uani 1 1 d . . .
O1 O 0.2500 0.5000 0.1700(2) 0.0086(14) Uani 1 2 d SU . .
H1 H 0.2612 0.4461 0.1788 0.013 Uiso 0.25 1 calc PR . .
O2 O 0.2500 0.5000 0.0504(3) 0.0175(17) Uani 1 2 d S . .
O3 O 0.24518(11) 0.2919(6) 0.1132(2) 0.0223(13) Uani 1 1 d . . .
O4 O 0.21512(11) 0.5269(6) 0.11268(19) 0.0165(12) Uani 1 1 d . . .
O5 O 0.21311(13) 0.3274(8) -0.0409(2) 0.0328(16) Uani 1 1 d . . .
H5 H 0.2077 0.3972 -0.0554 0.049 Uiso 1 1 calc R . .
O6 O 0.2500 0.5000 -0.0277(3) 0.031(2) Uani 1 2 d S . .
O7 O 0.20193(11) 0.4927(7) 0.0236(2) 0.0223(13) Uani 1 1 d . . .
O8 O 0.26551(11) 0.7820(6) 0.0246(2) 0.0244(14) Uani 1 1 d . . .
O9 O 0.21596(11) 0.7838(6) 0.0558(2) 0.0225(14) Uani 1 1 d . . .
O10 O 0.2500 1.0000 0.0858(4) 0.033(2) Uani 1 2 d S . .
O11 O 0.17128(11) 0.6575(6) 0.07523(19) 0.0197(13) Uani 1 1 d . . .
O12 O 0.15765(9) 0.5086(5) 0.23909(14) 0.0028(9) Uani 1 1 d U . .
H12 H 0.1540 0.4529 0.2591 0.004 Uiso 1 1 calc R . .
O13 O 0.10759(10) 0.5086(6) 0.15681(17) 0.0131(11) Uani 1 1 d . . .
O14 O 0.11020(11) 0.4807(6) 0.24407(17) 0.0154(12) Uani 1 1 d . . .
O15 O 0.15698(10) 0.5352(5) 0.15654(18) 0.0142(12) Uani 1 1 d . . .
O16 O 0.12993(11) 0.7168(6) 0.20775(16) 0.0146(12) Uani 1 1 d . . .
O17 O 0.13772(10) 0.3006(5) 0.19335(17) 0.0122(11) Uani 1 1 d . . .
O18 O 0.09451(11) 0.3124(6) 0.04538(18) 0.0175(12) Uani 1 1 d . . .
O19 O 0.04519(9) 0.6721(5) 0.14054(15) 0.0052(9) Uani 1 1 d U . .
H19 H 0.0457 0.7214 0.1183 0.008 Uiso 1 1 calc R . .
O20 O 0.07513(10) 0.5061(6) 0.10261(17) 0.0122(11) Uani 1 1 d . . .
O21 O 0.06364(11) 0.5141(6) 0.19944(18) 0.0161(12) Uani 1 1 d . . .
O22 O 0.08624(11) 0.7893(6) 0.15934(18) 0.0155(12) Uani 1 1 d . . .
O23 O 0.10708(10) 0.2245(6) 0.11991(16) 0.0124(11) Uani 1 1 d . . .
O24 O 0.12873(10) 0.4993(6) 0.07709(16) 0.0122(11) Uani 1 1 d . . .
O25 O 0.08650(10) 0.2256(6) 0.20471(17) 0.0140(11) Uani 1 1 d . . .
O26 O 0.13280(11) 0.7885(5) 0.11772(16) 0.0134(11) Uani 1 1 d . . .
O27 O 0.06499(11) 0.3599(6) 0.27660(18) 0.0169(12) Uani 1 1 d . . .
O28 O 0.13114(9) 0.4778(5) -0.10433(14) 0.0027(9) Uani 1 1 d U . .
H28 H 0.1342 0.5334 -0.1246 0.004 Uiso 1 1 calc R . .
O29 O 0.06327(10) 0.4747(5) -0.08469(17) 0.0123(11) Uani 1 1 d . . .
O30 O 0.09845(10) 0.2683(5) -0.10345(16) 0.0116(11) Uani 1 1 d . . .
O31 O 0.09939(10) 0.6821(6) -0.08516(17) 0.0137(12) Uani 1 1 d . . .
O32 O 0.10497(10) 0.4478(5) -0.03528(16) 0.0111(11) Uani 1 1 d . . .
O33 O 0.09306(10) 0.5054(6) -0.15398(17) 0.0127(11) Uani 1 1 d . . .
O34 O 0.00687(10) 0.3019(6) -0.13381(17) 0.0125(11) Uani 1 1 d U . .
H34 H 0.0003 0.2501 -0.1153 0.019 Uiso 1 1 calc R . .
O35 O 0.01678(11) 0.6341(6) -0.00583(18) 0.0186(12) Uani 1 1 d . . .
H35 H 0.0224 0.6913 0.0124 0.028 Uiso 1 1 calc R . .
O36 O 0.01955(11) 0.4631(6) -0.07114(18) 0.0174(12) Uani 1 1 d . . .
O37 O 0.04056(11) 0.4680(6) -0.16292(17) 0.0156(12) Uani 1 1 d . . .
O38 O 0.04724(11) 0.1900(6) -0.10714(17) 0.0157(12) Uani 1 1 d . . .
O39 O 0.07225(10) 0.1940(6) -0.02592(17) 0.0127(11) Uani 1 1 d . . .
O40 O 0.05042(11) 0.7540(6) -0.05340(17) 0.0164(12) Uani 1 1 d . . .
O41 O 0.06057(11) 0.7602(6) -0.14292(17) 0.0140(12) Uani 1 1 d . . .
O42 O 0.12208(11) 0.0092(6) 0.18115(18) 0.0172(12) Uani 1 1 d . . .
O43 O 0.05731(11) 0.4849(6) 0.00348(17) 0.0151(12) Uani 1 1 d . . .
O44 O 0.08307(12) -0.0276(6) -0.08735(19) 0.0213(13) Uani 1 1 d . . .
N4 N 0.1312(2) -0.3098(14) -0.0037(4) 0.063(3) Uiso 1 1 d . . .
N5 N 0.1524(3) -0.0153(18) -0.0117(5) 0.086(4) Uiso 1 1 d . . .
N6 N 0.1550(3) 0.2677(19) -0.0564(5) 0.094(5) Uiso 1 1 d . . .
C7 C 0.1519(3) -0.2705(18) -0.0348(5) 0.070(4) Uiso 1 1 d . . .
C8 C 0.1690(4) -0.141(3) -0.0162(7) 0.106(7) Uiso 1 1 d . . .
C9 C 0.1336(4) -0.045(3) 0.0220(7) 0.105(7) Uiso 1 1 d . . .
C10 C 0.1157(4) -0.181(2) 0.0078(6) 0.088(5) Uiso 1 1 d . . .
C11 C 0.1676(4) 0.112(2) 0.0043(6) 0.096(6) Uiso 1 1 d . . .
C12 C 0.1566(3) 0.2552(18) -0.0091(5) 0.064(4) Uiso 1 1 d . . .
N7 N 0.02589(17) 0.8100(10) 0.0626(3) 0.036(2) Uiso 1 1 d . . .
N8 N 0.03258(16) 1.1108(9) 0.0943(3) 0.0302(18) Uiso 1 1 d . . .
N9 N 0.02670(16) 1.4205(9) 0.0805(3) 0.0295(18) Uiso 1 1 d . . .
C13 C 0.0506(2) 0.8857(13) 0.0586(4) 0.044(3) Uiso 1 1 d . . .
C14 C 0.0532(2) 0.9986(14) 0.0949(4) 0.045(3) Uiso 1 1 d . . .
C15 C 0.0084(2) 1.0379(13) 0.0978(4) 0.039(3) Uiso 1 1 d . . .
C16 C 0.0058(2) 0.9291(13) 0.0598(4) 0.039(3) Uiso 1 1 d . . .
C17 C 0.0362(2) 1.2169(12) 0.1307(3) 0.034(2) Uiso 1 1 d . . .
C18 C 0.0202(2) 1.3568(12) 0.1235(3) 0.036(2) Uiso 1 1 d . . .
N10 N 0.19027(18) 0.2959(11) 0.1567(3) 0.040(2) Uiso 1 1 d . . .
N11 N 0.1966(3) -0.009(2) 0.1818(6) 0.102(5) Uiso 1 1 d . . .
C19 C 0.2017(3) 0.2600(15) 0.1988(4) 0.052(3) Uiso 1 1 d . . .
C21 C 0.1834(5) 0.023(3) 0.1426(9) 0.129(9) Uiso 1 1 d . . .
C22 C 0.1879(4) 0.171(2) 0.1279(6) 0.086(5) Uiso 1 1 d . . .
OW1 O 0.2500 0.0000 0.1819(16) 0.28(2) Uiso 1 2 d S . .
OW2 O 0.1424(6) 0.022(4) -0.0974(10) 0.270(14) Uiso 1 1 d . . .
N1 N 0.11314(17) 0.2616(10) -0.2034(3) 0.027(2) Uiso 0.88 1 d P A 1
N2 N 0.1253(2) -0.0423(14) -0.1891(4) 0.052(3) Uiso 0.88 1 d P A 1
N3 N 0.1518(5) -0.419(3) -0.1782(9) 0.146(11) Uiso 0.88 1 d P A 1
C1 C 0.0947(4) 0.150(2) -0.2012(6) 0.072(5) Uiso 0.88 1 d P A 1
C2 C 0.1018(3) -0.0096(18) -0.2063(5) 0.055(4) Uiso 0.88 1 d P A 1
C3 C 0.1438(4) 0.060(2) -0.2002(7) 0.080(5) Uiso 0.88 1 d P A 1
C4 C 0.1384(3) 0.2234(16) -0.1862(4) 0.045(3) Uiso 0.88 1 d P A 1
C5 C 0.1317(4) -0.198(2) -0.1947(7) 0.086(6) Uiso 0.88 1 d P A 1
C6 C 0.1531(4) -0.250(2) -0.1709(7) 0.081(6) Uiso 0.88 1 d P A 1
Ge19 Ge 0.19561(12) 0.5367(7) -0.1510(2) 0.0102(13) Uiso 0.13 1 d P B 2
O45 O 0.1839(9) 0.393(5) -0.1235(14) 0.019(4) Uiso 0.13 1 d P B 2
O46 O 0.2005(9) 0.416(5) -0.1966(15) 0.019(4) Uiso 0.13 1 d P B 2
O47 O 0.2261(9) 0.486(5) -0.1330(14) 0.019(4) Uiso 0.13 1 d P B 2
O48 O 0.2094(9) 0.666(5) -0.1877(15) 0.019(4) Uiso 0.13 1 d P B 2
O49 O 0.1925(9) 0.619(5) -0.0981(15) 0.019(4) Uiso 0.13 1 d P B 2
O50 O 0.1622(10) 0.590(6) -0.1715(16) 0.019(4) Uiso 0.13 1 d P B 2
N12A N 0.2271(6) 0.745(3) 0.2075(9) 0.105(8) Uiso 0.61(2) 1 d P . 3
C23A C 0.1877(14) 0.818(9) 0.181(2) 0.22(3) Uiso 0.61(2) 1 d P . 3
C20A C 0.1920(5) -0.115(3) -0.2824(9) 0.070(8) Uiso 0.61(2) 1 d P . 3
C24A C 0.2034(5) 0.262(3) -0.2978(8) 0.060(6) Uiso 0.61(2) 1 d P . 3
N12B N 0.2034(9) 0.616(6) 0.2080(15) 0.105(8) Uiso 0.39 1 d P . 4
C23B C 0.1876(7) 0.140(4) -0.2803(12) 0.053(9) Uiso 0.39(2) 1 d P . 4
C20B C 0.2157(15) 0.111(9) 0.194(2) 0.15(3) Uiso 0.39(2) 1 d P . 4
C24B C 0.1982(7) 0.242(5) -0.2717(13) 0.060(6) Uiso 0.39 1 d P . 4
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0059 0.0028 '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 0.0110 0.0057 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0186 0.0104 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge -0.5103 2.7209 '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
O1 Ge1 O3 89.0(2) . .
O1 Ge1 O3 89.0(2) . 2_565
O3 Ge1 O3 177.9(4) . 2_565
O1 Ge1 O4 89.48(18) . .
O3 Ge1 O4 89.0(2) . .
O3 Ge1 O4 90.9(2) 2_565 .
O1 Ge1 O4 89.48(18) . 2_565
O3 Ge1 O4 90.9(2) . 2_565
O3 Ge1 O4 89.0(2) 2_565 2_565
O4 Ge1 O4 179.0(4) . 2_565
O1 Ge1 O2 180.0 . .
O3 Ge1 O2 91.0(2) . .
O3 Ge1 O2 91.0(2) 2_565 .
O4 Ge1 O2 90.52(18) . .
O4 Ge1 O2 90.52(18) 2_565 .
O7 Ge2 O8 117.0(3) . 2_565
O7 Ge2 O6 120.3(2) . .
O8 Ge2 O6 122.3(2) 2_565 .
O7 Ge2 O5 92.8(3) . .
O8 Ge2 O5 91.7(3) 2_565 .
O6 Ge2 O5 91.9(3) . .
O7 Ge2 O2 92.2(2) . .
O8 Ge2 O2 92.6(2) 2_565 .
O6 Ge2 O2 79.3(3) . .
O5 Ge2 O2 171.2(3) . .
O7 Ge2 Ge2 112.44(19) . 2_565
O8 Ge2 Ge2 114.0(2) 2_565 2_565
O6 Ge2 Ge2 34.9(3) . 2_565
O5 Ge2 Ge2 126.8(2) . 2_565
O2 Ge2 Ge2 44.41(17) . 2_565
O4 Ge3 O7 113.1(3) . .
O4 Ge3 O11 113.5(3) . .
O7 Ge3 O11 103.7(3) . .
O4 Ge3 O9 112.3(3) . .
O7 Ge3 O9 110.4(3) . .
O11 Ge3 O9 103.2(3) . .
O3 Ge4 O10 104.8(4) 2_565 .
O3 Ge4 O8 114.0(3) 2_565 .
O10 Ge4 O8 109.4(3) . .
O3 Ge4 O9 110.6(3) 2_565 .
O10 Ge4 O9 107.9(2) . .
O8 Ge4 O9 109.9(3) . .
O12 Ge5 O17 89.3(2) . .
O12 Ge5 O14 89.9(2) . .
O17 Ge5 O14 92.5(2) . .
O12 Ge5 O16 88.8(2) . .
O17 Ge5 O16 178.0(3) . .
O14 Ge5 O16 88.1(2) . .
O12 Ge5 O15 89.2(2) . .
O17 Ge5 O15 87.6(2) . .
O14 Ge5 O15 179.0(2) . .
O16 Ge5 O15 91.7(2) . .
O12 Ge5 O13 178.5(2) . .
O17 Ge5 O13 91.1(2) . .
O14 Ge5 O13 91.6(2) . .
O16 Ge5 O13 90.7(2) . .
O15 Ge5 O13 89.4(2) . .
O21 Ge6 O22 116.2(3) . .
O21 Ge6 O20 120.5(2) . .
O22 Ge6 O20 123.2(3) . .
O21 Ge6 O19 89.7(2) . .
O22 Ge6 O19 90.1(2) . .
O20 Ge6 O19 87.9(2) . .
O21 Ge6 O13 95.2(2) . .
O22 Ge6 O13 95.6(2) . .
O20 Ge6 O13 82.1(2) . .
O19 Ge6 O13 170.0(2) . .
O21 Ge6 Ge7 114.87(18) . .
O22 Ge6 Ge7 118.38(19) . .
O20 Ge6 Ge7 34.38(17) . .
O19 Ge6 Ge7 122.24(15) . .
O13 Ge6 Ge7 47.72(16) . .
O23 Ge7 O24 117.8(3) . .
O23 Ge7 O20 121.9(2) . .
O24 Ge7 O20 117.2(2) . .
O23 Ge7 O18 91.8(2) . .
O24 Ge7 O18 97.9(3) . .
O20 Ge7 O18 98.1(3) . .
O23 Ge7 O13 89.0(2) . .
O24 Ge7 O13 87.7(2) . .
O20 Ge7 O13 75.8(2) . .
O18 Ge7 O13 173.3(2) . .
O23 Ge7 Ge6 109.75(17) . .
O24 Ge7 Ge6 107.29(17) . .
O20 Ge7 Ge6 34.67(17) . .
O18 Ge7 Ge6 132.69(19) . .
O13 Ge7 Ge6 41.18(15) . .
O14 Ge8 O27 111.6(3) . .
O14 Ge8 O25 111.7(3) . .
O27 Ge8 O25 106.3(2) . .
O14 Ge8 O21 113.4(3) . .
O27 Ge8 O21 104.8(3) . .
O25 Ge8 O21 108.5(3) . .
O15 Ge9 O11 112.5(3) . .
O15 Ge9 O24 116.1(2) . .
O11 Ge9 O24 101.6(3) . .
O15 Ge9 O26 112.1(2) . .
O11 Ge9 O26 103.2(3) . .
O24 Ge9 O26 110.0(3) . .
O16 Ge10 O42 105.5(3) . 1_565
O16 Ge10 O22 112.7(3) . .
O42 Ge10 O22 109.6(3) 1_565 .
O16 Ge10 O26 111.6(3) . .
O42 Ge10 O26 108.9(3) 1_565 .
O22 Ge10 O26 108.5(3) . .
O17 Ge11 O42 104.8(3) . .
O17 Ge11 O23 113.9(3) . .
O42 Ge11 O23 108.4(2) . .
O17 Ge11 O25 111.5(2) . .
O42 Ge11 O25 107.7(3) . .
O23 Ge11 O25 110.2(3) . .
O28 Ge12 O31 89.4(2) . .
O28 Ge12 O30 89.1(2) . .
O31 Ge12 O30 178.2(3) . .
O28 Ge12 O33 89.3(2) . .
O31 Ge12 O33 91.4(2) . .
O30 Ge12 O33 89.6(2) . .
O28 Ge12 O32 88.9(2) . .
O31 Ge12 O32 88.1(2) . .
O30 Ge12 O32 90.8(2) . .
O33 Ge12 O32 178.1(2) . .
O28 Ge12 O29 179.6(2) . .
O31 Ge12 O29 90.4(2) . .
O30 Ge12 O29 91.0(2) . .
O33 Ge12 O29 90.3(2) . .
O32 Ge12 O29 91.5(2) . .
O37 Ge13 O38 118.7(3) . .
O37 Ge13 O36 121.5(3) . .
O38 Ge13 O36 119.8(3) . .
O37 Ge13 O34 90.5(3) . .
O38 Ge13 O34 91.6(2) . .
O36 Ge13 O34 90.2(3) . .
O37 Ge13 O29 93.6(2) . .
O38 Ge13 O29 94.4(2) . .
O36 Ge13 O29 79.8(2) . .
O34 Ge13 O29 169.9(2) . .
O37 Ge13 Ge14 113.16(17) . .
O38 Ge13 Ge14 114.11(18) . .
O36 Ge13 Ge14 35.95(19) . .
O34 Ge13 Ge14 126.08(18) . .
O29 Ge13 Ge14 43.89(16) . .
O43 Ge14 O40 115.6(3) . .
O43 Ge14 O36 121.7(3) . .
O40 Ge14 O36 122.5(3) . .
O43 Ge14 O35 92.5(3) . .
O40 Ge14 O35 92.4(3) . .
O36 Ge14 O35 89.8(3) . .
O43 Ge14 O29 94.2(2) . .
O40 Ge14 O29 93.2(2) . .
O36 Ge14 O29 78.7(2) . .
O35 Ge14 O29 168.5(3) . .
O43 Ge14 Ge13 114.97(17) . .
O40 Ge14 Ge13 113.32(18) . .
O36 Ge14 Ge13 35.48(18) . .
O35 Ge14 Ge13 125.3(2) . .
O29 Ge14 Ge13 43.22(16) . .
O33 Ge15 O27 114.3(3) . 7_565
O33 Ge15 O41 112.2(3) . .
O27 Ge15 O41 103.4(2) 7_565 .
O33 Ge15 O37 111.9(3) . .
O27 Ge15 O37 104.6(3) 7_565 .
O41 Ge15 O37 109.8(3) . .
O44 Ge16 O31 104.5(3) 1_565 .
O44 Ge16 O40 109.5(3) 1_565 .
O31 Ge16 O40 114.0(3) . .
O44 Ge16 O41 109.3(3) 1_565 .
O31 Ge16 O41 110.6(2) . .
O40 Ge16 O41 108.8(3) . .
O30 Ge17 O44 107.7(3) . .
O30 Ge17 O38 111.7(2) . .
O44 Ge17 O38 107.7(3) . .
O30 Ge17 O39 111.8(2) . .
O44 Ge17 O39 107.0(3) . .
O38 Ge17 O39 110.7(3) . .
O18 Ge18 O32 111.1(3) . .
O18 Ge18 O43 110.3(3) . .
O32 Ge18 O43 111.2(2) . .
O18 Ge18 O39 104.1(3) . .
O32 Ge18 O39 111.3(2) . .
O43 Ge18 O39 108.6(3) . .
Ge1 O2 Ge2 134.41(17) . .
Ge1 O2 Ge2 134.41(17) . 2_565
Ge2 O2 Ge2 91.2(3) . 2_565
Ge4 O3 Ge1 119.3(3) 2_565 .
Ge3 O4 Ge1 116.9(3) . .
Ge2 O6 Ge2 110.3(5) . 2_565
Ge3 O7 Ge2 122.6(3) . .
Ge4 O8 Ge2 122.2(3) . 2_565
Ge4 O9 Ge3 119.2(3) . .
Ge4 O10 Ge4 145.4(7) . 2_575
Ge9 O11 Ge3 138.6(3) . .
Ge6 O13 Ge5 133.9(3) . .
Ge6 O13 Ge7 91.1(2) . .
Ge5 O13 Ge7 134.9(3) . .
Ge8 O14 Ge5 117.9(3) . .
Ge9 O15 Ge5 117.1(3) . .
Ge10 O16 Ge5 118.6(3) . .
Ge11 O17 Ge5 118.0(3) . .
Ge18 O18 Ge7 138.0(3) . .
Ge7 O20 Ge6 111.0(3) . .
Ge8 O21 Ge6 120.4(3) . .
Ge10 O22 Ge6 119.7(3) . .
Ge11 O23 Ge7 125.8(3) . .
Ge9 O24 Ge7 124.4(3) . .
Ge8 O25 Ge11 119.4(3) . .
Ge9 O26 Ge10 119.1(3) . .
Ge15 O27 Ge8 136.1(3) 7_566 .
Ge12 O29 Ge13 133.2(3) . .
Ge12 O29 Ge14 133.9(3) . .
Ge13 O29 Ge14 92.9(2) . .
Ge17 O30 Ge12 119.0(3) . .
Ge16 O31 Ge12 119.9(3) . .
Ge18 O32 Ge12 118.9(3) . .
Ge15 O33 Ge12 118.1(3) . .
Ge13 O36 Ge14 108.6(3) . .
Ge15 O37 Ge13 121.3(3) . .
Ge17 O38 Ge13 120.8(3) . .
Ge17 O39 Ge18 120.3(3) . .
Ge16 O40 Ge14 121.4(3) . .
Ge15 O41 Ge16 119.6(3) . .
Ge10 O42 Ge11 146.8(4) 1_545 .
Ge18 O43 Ge14 122.7(3) . .
Ge16 O44 Ge17 147.4(4) 1_545 .
C10 N4 C7 113.8(13) . .
C8 N5 C11 105.6(16) . .
C8 N5 C9 111.3(17) . .
C11 N5 C9 106.2(16) . .
N4 C7 C8 111.5(14) . .
N5 C8 C7 103.1(17) . .
N5 C9 C10 110.8(17) . .
N4 C10 C9 107.6(16) . .
C12 C11 N5 109.5(16) . .
C11 C12 N6 111.9(15) . .
C13 N7 C16 109.0(9) . .
C15 N8 C17 109.8(8) . .
C15 N8 C14 112.1(8) . .
C17 N8 C14 108.0(8) . .
N7 C13 C14 108.4(10) . .
N8 C14 C13 110.8(10) . .
N8 C15 C16 107.6(9) . .
N7 C16 C15 108.8(9) . .
N8 C17 C18 108.9(8) . .
N9 C18 C17 107.4(8) . .
C22 N10 C19 115.3(11) . .
C21 N11 C20B 114(3) . .
C21 N11 C20A 112.3(19) . 7_556
C20B N11 C20A 57(3) . 7_556
C21 N11 C23A 92(3) . 1_545
C20B N11 C23A 150(4) . 1_545
C20A N11 C23A 128(3) 7_556 1_545
C21 N11 C23B 125(2) . 7_556
C20B N11 C23B 119(3) . 7_556
C20A N11 C23B 86.5(18) 7_556 7_556
C23A N11 C23B 44(3) 1_545 7_556
N10 C19 C20A 112.3(14) . 7_556
N10 C19 C20B 108(3) . .
C20A C19 C20B 58(3) 7_556 .
C22 C21 N11 112(2) . .
C21 C22 N10 121.9(19) . .
C1 N1 C4 118.1(11) . .
C3 N2 C2 115.0(14) . .
C3 N2 C5 114.6(16) . .
C2 N2 C5 111.8(14) . .
N1 C1 C2 118.7(15) . .
N2 C2 C1 113.1(14) . .
N2 C3 C4 113.6(16) . .
N1 C4 C3 106.4(12) . .
N2 C5 C6 115.9(18) . .
C5 C6 N3 101.5(19) . .
O45 Ge19 O48 170(2) . .
O45 Ge19 O46 91(2) . .
O48 Ge19 O46 79(2) . .
O45 Ge19 O47 90(2) . .
O48 Ge19 O47 88(2) . .
O46 Ge19 O47 88(2) . .
O45 Ge19 O49 79(2) . .
O48 Ge19 O49 111(2) . .
O46 Ge19 O49 167(2) . .
O47 Ge19 O49 84(2) . .
O45 Ge19 O50 90(2) . .
O48 Ge19 O50 91(2) . .
O46 Ge19 O50 91(2) . .
O47 Ge19 O50 179(2) . .
O49 Ge19 O50 96(2) . .
C24A C23A N11 109(5) 7_566 1_565
C19 C20A N11 105.1(19) 7 7
C23A C24A N12A 134(4) 7_565 7_565
C24B C23B N11 125(4) . 7
N11 C20B C19 107(5) . .
C23B C24B N12B 136(4) . 7_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ge1 O1 1.807(7) .
Ge1 O3 1.863(6) .
Ge1 O3 1.863(6) 2_565
Ge1 O4 1.911(6) .
Ge1 O4 1.911(6) 2_565
Ge1 O2 1.927(8) .
Ge2 O7 1.762(6) .
Ge2 O8 1.768(6) 2_565
Ge2 O6 1.774(6) .
Ge2 O5 1.781(7) .
Ge2 O2 2.038(6) .
Ge2 Ge2 2.911(2) 2_565
Ge3 O4 1.721(6) .
Ge3 O7 1.740(6) .
Ge3 O11 1.743(6) .
Ge3 O9 1.757(5) .
Ge4 O3 1.715(6) 2_565
Ge4 O10 1.739(3) .
Ge4 O8 1.746(7) .
Ge4 O9 1.754(6) .
Ge5 O12 1.799(5) .
Ge5 O17 1.860(5) .
Ge5 O14 1.877(6) .
Ge5 O16 1.879(5) .
Ge5 O15 1.888(6) .
Ge5 O13 1.944(6) .
Ge6 O21 1.768(6) .
Ge6 O22 1.771(5) .
Ge6 O20 1.788(5) .
Ge6 O19 1.806(5) .
Ge6 O13 1.932(6) .
Ge6 Ge7 2.9345(12) .
Ge7 O23 1.758(5) .
Ge7 O24 1.766(5) .
Ge7 O20 1.774(5) .
Ge7 O18 1.790(6) .
Ge7 O13 2.171(5) .
Ge8 O14 1.723(6) .
Ge8 O27 1.742(6) .
Ge8 O25 1.754(5) .
Ge8 O21 1.754(5) .
Ge9 O15 1.709(6) .
Ge9 O11 1.741(6) .
Ge9 O24 1.750(5) .
Ge9 O26 1.750(5) .
Ge10 O16 1.728(5) .
Ge10 O42 1.731(5) 1_565
Ge10 O22 1.743(6) .
Ge10 O26 1.763(5) .
Ge11 O17 1.731(5) .
Ge11 O42 1.733(5) .
Ge11 O23 1.746(5) .
Ge11 O25 1.760(6) .
Ge12 O28 1.803(5) .
Ge12 O31 1.852(5) .
Ge12 O30 1.859(5) .
Ge12 O33 1.892(5) .
Ge12 O32 1.905(5) .
Ge12 O29 1.938(6) .
Ge13 O37 1.763(5) .
Ge13 O38 1.769(5) .
Ge13 O36 1.773(6) .
Ge13 O34 1.785(5) .
Ge13 O29 1.985(6) .
Ge13 Ge14 2.8950(12) .
Ge14 O43 1.770(6) .
Ge14 O40 1.771(5) .
Ge14 O36 1.793(6) .
Ge14 O35 1.811(6) .
Ge14 O29 2.010(5) .
Ge15 O33 1.724(5) .
Ge15 O27 1.736(6) 7_565
Ge15 O41 1.755(5) .
Ge15 O37 1.760(6) .
Ge16 O44 1.720(6) 1_565
Ge16 O31 1.723(6) .
Ge16 O40 1.748(6) .
Ge16 O41 1.757(5) .
Ge17 O30 1.728(5) .
Ge17 O44 1.736(5) .
Ge17 O38 1.743(6) .
Ge17 O39 1.756(5) .
Ge18 O18 1.719(6) .
Ge18 O32 1.734(5) .
Ge18 O43 1.756(6) .
Ge18 O39 1.757(5) .
O2 Ge2 2.038(6) 2_565
O3 Ge4 1.715(6) 2_565
O6 Ge2 1.774(6) 2_565
O8 Ge2 1.768(6) 2_565
O10 Ge4 1.739(3) 2_575
O27 Ge15 1.736(6) 7_566
O42 Ge10 1.731(5) 1_545
O44 Ge16 1.720(6) 1_545
N4 C10 1.46(2) .
N4 C7 1.528(19) .
N5 C8 1.44(3) .
N5 C11 1.49(2) .
N5 C9 1.49(2) .
N6 C12 1.48(2) .
C7 C8 1.59(3) .
C9 C10 1.61(3) .
C11 C12 1.46(2) .
N7 C13 1.505(15) .
N7 C16 1.523(14) .
N8 C15 1.467(14) .
N8 C17 1.488(13) .
N8 C14 1.499(15) .
N9 C18 1.500(13) .
C13 C14 1.520(16) .
C15 C16 1.536(15) .
C17 C18 1.534(15) .
N10 C22 1.44(2) .
N10 C19 1.488(16) .
N11 C21 1.45(3) .
N11 C20B 1.53(8) .
N11 C20A 1.59(3) 7_556
N11 C23A 1.61(8) 1_545
N11 C23B 1.73(4) 7_556
C19 C20A 1.51(3) 7_556
C19 C20B 1.53(8) .
C21 C22 1.40(3) .
N1 C1 1.41(2) .
N1 C4 1.512(17) .
N2 C3 1.40(2) .
N2 C2 1.41(2) .
N2 C5 1.44(2) .
N3 C6 1.52(3) .
C1 C2 1.48(2) .
C3 C4 1.54(2) .
C5 C6 1.45(3) .
Ge19 O45 1.66(5) .
Ge19 O48 1.78(5) .
Ge19 O46 1.80(5) .
Ge19 O47 1.81(5) .
Ge19 O49 1.81(5) .
Ge19 O50 1.99(6) .
N12A C24A 1.30(4) 7_566
C23A C24A 1.28(8) 7_566
C23A N11 1.61(8) 1_565
C20A C19 1.51(3) 7
C20A N11 1.59(3) 7
C24A C23A 1.28(8) 7_565
C24A N12A 1.30(4) 7_565
N12B C24B 1.43(6) 7_566
C23B C24B 1.11(5) .
C23B N11 1.73(4) 7
C24B N12B 1.43(6) 7_565
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 0.750 1.000 0.122 236 8 ' '
2 0.500 0.982 0.250 262 18 ' '
3 1.000 -0.013 0.250 262 18 ' '
4 0.750 0.500 0.218 9 3 ' '
5 0.250 1.000 0.378 236 7 ' '
6 0.250 0.500 0.282 9 2 ' '
7 0.750 0.000 0.622 236 12 ' '
8 0.500 0.017 0.750 262 18 ' '
9 1.000 0.009 0.750 262 17 ' '
10 0.750 0.500 0.718 9 2 ' '
11 0.250 0.000 0.878 236 12 ' '
12 0.250 0.500 0.782 9 1 ' '
