#------------------------------------------------------------------------------
#$Date: 2016-03-24 17:18:11 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179684 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/06/7000619.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_7000619
loop_
_publ_author_name
'Zhou, Binbin'
'Denning, Mark S.'
'Jones, Carl'
'Goicoechea, Jose M.'
_publ_section_title
;
 Reductive cleavage of Zn--C bonds by group 14 Zintl anions: synthesis
 and characterisation of [E9ZnR]3− (E = Ge, Sn, Pb; R = Mes,
 iPr)
;
_journal_issue                   9
_journal_name_full               'Dalton Transactions'
_journal_page_first              1571
_journal_page_last               1578
_journal_paper_doi               10.1039/b815122a
_journal_year                    2009
_chemical_formula_moiety         '3(C18 H36 K N2 O6), C9 H11 Ge9 Zn'
_chemical_formula_sum            'C63 H119 Ge9 K3 N6 O18 Zn'
_chemical_formula_weight         2084.62
_chemical_name_common            (K-(2,2,2-crypt))3(Ge9Zn(C9H11))
_chemical_name_systematic
;
[K-(2,2,2-crypt)]3[Ge9Zn(C9H11)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.0000
_cell_angle_beta                 98.0425(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   17.38970(10)
_cell_length_b                   22.46850(20)
_cell_length_c                   22.09430(20)
_cell_measurement_temperature    150(2)
_cell_volume                     8547.79(12)
_computing_cell_refinement
;
KappaCCD software "DENZO" (Otwinowski & Minor, 1996)
;
_computing_data_collection
;
KappaCCD software "Collect" (Nonius, 2000)
;
_computing_data_reduction
;
KappaCCD software "DENZO" (Otwinowski & Minor, 1996)
;
_computing_molecular_graphics    'WinGX (Farrugia, 2005)'
_computing_publication_material  'XCIF (Sheldrick, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'omega scans'
_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  0.0285
_diffrn_reflns_av_sigmaI/netI    0.0376
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            29330
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         5.11
_exptl_absorpt_coefficient_mu    3.600
_exptl_absorpt_correction_T_max  0.7616
_exptl_absorpt_correction_T_min  0.4787
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             4232
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         3.774
_refine_diff_density_min         -1.090
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     901
_refine_ls_number_reflns         14916
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0561
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0698P)²+34.7056P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1421
_refine_ls_wR_factor_ref         0.1510
_reflns_number_gt                11538
_reflns_number_total             14916
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b815122a.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        8547.789(119)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7000619
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge1 Ge 0.28709(5) 0.58800(4) 0.62168(3) 0.0542(2) Uani 1 1 d . . .
Ge2 Ge 0.21952(4) 0.66347(3) 0.68272(3) 0.04355(18) Uani 1 1 d . . .
Ge3 Ge 0.36584(4) 0.61620(3) 0.72372(3) 0.04029(17) Uani 1 1 d . . .
Ge4 Ge 0.30609(4) 0.49802(3) 0.69615(3) 0.04519(18) Uani 1 1 d . . .
Ge5 Ge 0.16001(4) 0.54902(3) 0.65521(3) 0.04411(18) Uani 1 1 d . . .
Ge6 Ge 0.27555(4) 0.65519(3) 0.79578(3) 0.03837(17) Uani 1 1 d . . .
Ge7 Ge 0.33987(4) 0.54066(3) 0.80351(3) 0.03858(17) Uani 1 1 d . . .
Ge8 Ge 0.19214(4) 0.49396(3) 0.75800(3) 0.04169(17) Uani 1 1 d . . .
Ge9 Ge 0.13225(3) 0.60832(3) 0.74901(3) 0.03629(16) Uani 1 1 d . . .
Zn1 Zn 0.21545(4) 0.56910(3) 0.84927(4) 0.04436(19) Uani 1 1 d . . .
K1 K 0.44834(7) 0.27173(6) 0.98374(6) 0.0408(3) Uani 1 1 d . . .
K2 K 0.07137(7) 0.25608(6) 1.01967(6) 0.0355(3) Uani 1 1 d . . .
K3 K 0.26112(7) 0.52773(5) 1.31645(6) 0.0356(3) Uani 1 1 d . . .
C1 C 0.1970(4) 0.5609(3) 0.9363(3) 0.0474(16) Uani 1 1 d . . .
C2 C 0.1241(4) 0.5446(3) 0.9518(3) 0.0511(17) Uani 1 1 d . . .
C3 C 0.1145(5) 0.5322(3) 1.0120(4) 0.060(2) Uani 1 1 d . . .
H3 H 0.0641 0.5231 1.0214 0.072 Uiso 1 1 calc R . .
C4 C 0.1770(5) 0.5329(3) 1.0586(4) 0.062(2) Uani 1 1 d . . .
C5 C 0.2495(5) 0.5497(3) 1.0445(3) 0.061(2) Uani 1 1 d . . .
H5 H 0.2933 0.5499 1.0754 0.074 Uiso 1 1 calc R . .
C6 C 0.2580(4) 0.5663(3) 0.9848(3) 0.0532(17) Uani 1 1 d . . .
C7 C 0.0530(5) 0.5401(4) 0.9026(4) 0.065(2) Uani 1 1 d . . .
H7A H 0.0683 0.5492 0.8625 0.097 Uiso 1 1 calc R . .
H7B H 0.0135 0.5686 0.9115 0.097 Uiso 1 1 calc R . .
H7C H 0.0318 0.4997 0.9022 0.097 Uiso 1 1 calc R . .
C8 C 0.1664(7) 0.5144(5) 1.1230(4) 0.091(3) Uani 1 1 d . . .
H8A H 0.1117 0.5048 1.1243 0.136 Uiso 1 1 calc R . .
H8B H 0.1823 0.5471 1.1514 0.136 Uiso 1 1 calc R . .
H8C H 0.1984 0.4793 1.1349 0.136 Uiso 1 1 calc R . .
C9 C 0.3367(4) 0.5902(4) 0.9734(4) 0.061(2) Uani 1 1 d . . .
H9A H 0.3343 0.6013 0.9303 0.091 Uiso 1 1 calc R . .
H9B H 0.3763 0.5594 0.9835 0.091 Uiso 1 1 calc R . .
H9C H 0.3501 0.6252 0.9991 0.091 Uiso 1 1 calc R . .
C101 C 0.4294(6) 0.3429(5) 0.8286(4) 0.085(3) Uani 1 1 d . . .
H10A H 0.4592 0.3791 0.8428 0.102 Uiso 1 1 calc R . .
H10B H 0.4028 0.3508 0.7867 0.102 Uiso 1 1 calc R . .
C102 C 0.4843(7) 0.2923(5) 0.8265(5) 0.099(4) Uani 1 1 d . . .
H10C H 0.4547 0.2551 0.8168 0.118 Uiso 1 1 calc R . .
H10D H 0.5169 0.2993 0.7938 0.118 Uiso 1 1 calc R . .
C103 C 0.5896(7) 0.2392(5) 0.8838(6) 0.101(4) Uani 1 1 d . . .
H10E H 0.6235 0.2471 0.8522 0.122 Uiso 1 1 calc R . .
H10F H 0.5631 0.2007 0.8741 0.122 Uiso 1 1 calc R . .
C104 C 0.6373(6) 0.2356(4) 0.9444(6) 0.096(4) Uani 1 1 d . . .
H10G H 0.6809 0.2076 0.9428 0.115 Uiso 1 1 calc R . .
H10H H 0.6594 0.2753 0.9562 0.115 Uiso 1 1 calc R . .
C105 C 0.6354(5) 0.2035(4) 1.0451(6) 0.091(3) Uani 1 1 d . . .
H10I H 0.6572 0.2408 1.0641 0.109 Uiso 1 1 calc R . .
H10J H 0.6790 0.1768 1.0391 0.109 Uiso 1 1 calc R . .
C106 C 0.5841(5) 0.1738(4) 1.0863(5) 0.076(3) Uani 1 1 d . . .
H10K H 0.5635 0.1363 1.0668 0.091 Uiso 1 1 calc R . .
H10L H 0.6165 0.1632 1.1253 0.091 Uiso 1 1 calc R . .
C107 C 0.3104(5) 0.2934(3) 0.8371(3) 0.058(2) Uani 1 1 d . . .
H10M H 0.3354 0.2625 0.8145 0.070 Uiso 1 1 calc R . .
H10N H 0.2768 0.3177 0.8067 0.070 Uiso 1 1 calc R . .
C108 C 0.2607(4) 0.2634(3) 0.8780(3) 0.0464(16) Uani 1 1 d . . .
H10O H 0.2367 0.2936 0.9020 0.056 Uiso 1 1 calc R . .
H10P H 0.2186 0.2410 0.8531 0.056 Uiso 1 1 calc R . .
C109 C 0.2613(3) 0.1928(3) 0.9564(3) 0.0413(14) Uani 1 1 d . . .
H10Q H 0.2176 0.1726 0.9310 0.050 Uiso 1 1 calc R . .
H10R H 0.2395 0.2214 0.9836 0.050 Uiso 1 1 calc R . .
C110 C 0.3100(4) 0.1483(3) 0.9937(3) 0.0447(15) Uani 1 1 d . . .
H11A H 0.2767 0.1221 1.0150 0.054 Uiso 1 1 calc R . .
H11B H 0.3378 0.1233 0.9669 0.054 Uiso 1 1 calc R . .
C111 C 0.4107(5) 0.1376(3) 1.0765(4) 0.0577(19) Uani 1 1 d . . .
H11C H 0.4424 0.1129 1.0523 0.069 Uiso 1 1 calc R . .
H11D H 0.3767 0.1108 1.0965 0.069 Uiso 1 1 calc R . .
C112 C 0.4628(5) 0.1722(4) 1.1241(3) 0.065(2) Uani 1 1 d . . .
H11E H 0.4302 0.1975 1.1469 0.078 Uiso 1 1 calc R . .
H11F H 0.4909 0.1438 1.1536 0.078 Uiso 1 1 calc R . .
C113 C 0.3344(5) 0.3873(3) 0.8861(3) 0.064(2) Uani 1 1 d . . .
H11G H 0.2864 0.3774 0.9034 0.077 Uiso 1 1 calc R . .
H11H H 0.3193 0.4112 0.8487 0.077 Uiso 1 1 calc R . .
C114 C 0.3863(6) 0.4247(3) 0.9321(3) 0.067(2) Uani 1 1 d . . .
H11I H 0.4354 0.4339 0.9161 0.080 Uiso 1 1 calc R . .
H11J H 0.3601 0.4627 0.9391 0.080 Uiso 1 1 calc R . .
C115 C 0.4473(4) 0.4266(3) 1.0337(3) 0.0537(18) Uani 1 1 d . . .
H11K H 0.4227 0.4660 1.0367 0.064 Uiso 1 1 calc R . .
H11L H 0.4997 0.4330 1.0223 0.064 Uiso 1 1 calc R . .
C116 C 0.4540(5) 0.3970(3) 1.0922(4) 0.0589(19) Uani 1 1 d . . .
H11M H 0.4885 0.4204 1.1228 0.071 Uiso 1 1 calc R . .
H11N H 0.4022 0.3949 1.1058 0.071 Uiso 1 1 calc R . .
C117 C 0.4916(5) 0.3075(4) 1.1475(4) 0.075(3) Uani 1 1 d . . .
H11O H 0.4403 0.2923 1.1549 0.090 Uiso 1 1 calc R . .
H11P H 0.5112 0.3348 1.1814 0.090 Uiso 1 1 calc R . .
C118 C 0.5472(5) 0.2565(4) 1.1454(4) 0.072(3) Uani 1 1 d . . .
H11Q H 0.5972 0.2724 1.1357 0.086 Uiso 1 1 calc R . .
H11R H 0.5571 0.2380 1.1864 0.086 Uiso 1 1 calc R . .
C201 C 0.1960(5) 0.1602(4) 1.1330(3) 0.066(2) Uani 1 1 d . . .
H20A H 0.2153 0.1431 1.1736 0.079 Uiso 1 1 calc R . .
H20B H 0.2417 0.1677 1.1119 0.079 Uiso 1 1 calc R . .
C202 C 0.1450(5) 0.1150(3) 1.0969(4) 0.066(2) Uani 1 1 d . . .
H20C H 0.1736 0.0770 1.0957 0.079 Uiso 1 1 calc R . .
H20D H 0.0985 0.1075 1.1170 0.079 Uiso 1 1 calc R . .
C203 C 0.0683(4) 0.0972(3) 1.0024(4) 0.066(2) Uani 1 1 d . . .
H20E H 0.0173 0.1007 1.0172 0.079 Uiso 1 1 calc R . .
H20F H 0.0864 0.0556 1.0088 0.079 Uiso 1 1 calc R . .
C204 C 0.0597(5) 0.1112(4) 0.9382(5) 0.076(3) Uani 1 1 d . . .
H20G H 0.1095 0.1042 0.9223 0.091 Uiso 1 1 calc R . .
H20H H 0.0198 0.0851 0.9155 0.091 Uiso 1 1 calc R . .
C205 C 0.0277(4) 0.1931(4) 0.8665(3) 0.072(3) Uani 1 1 d . . .
H20I H 0.0089 0.1605 0.8381 0.086 Uiso 1 1 calc R . .
H20J H 0.0782 0.2071 0.8561 0.086 Uiso 1 1 calc R . .
C206 C -0.0303(4) 0.2439(4) 0.8598(3) 0.069(2) Uani 1 1 d . . .
H20K H -0.0396 0.2561 0.8163 0.083 Uiso 1 1 calc R . .
H20L H -0.0802 0.2292 0.8709 0.083 Uiso 1 1 calc R . .
C207 C 0.2170(4) 0.2612(4) 1.1651(3) 0.064(2) Uani 1 1 d . . .
H20M H 0.2559 0.2424 1.1963 0.077 Uiso 1 1 calc R . .
H20N H 0.1912 0.2933 1.1854 0.077 Uiso 1 1 calc R . .
C208 C 0.2580(4) 0.2881(4) 1.1166(3) 0.0530(18) Uani 1 1 d . . .
H20O H 0.2995 0.3153 1.1353 0.064 Uiso 1 1 calc R . .
H20P H 0.2819 0.2565 1.0942 0.064 Uiso 1 1 calc R . .
C209 C 0.2384(4) 0.3611(3) 1.0409(4) 0.0567(19) Uani 1 1 d . . .
H20Q H 0.2749 0.3401 1.0177 0.068 Uiso 1 1 calc R . .
H20R H 0.2682 0.3906 1.0680 0.068 Uiso 1 1 calc R . .
C210 C 0.1774(4) 0.3921(3) 0.9975(4) 0.062(2) Uani 1 1 d . . .
H21A H 0.1385 0.4106 1.0203 0.074 Uiso 1 1 calc R . .
H21B H 0.2013 0.4237 0.9751 0.074 Uiso 1 1 calc R . .
C211 C 0.0913(4) 0.3779(4) 0.9078(4) 0.073(3) Uani 1 1 d . . .
H21C H 0.1224 0.4032 0.8838 0.087 Uiso 1 1 calc R . .
H21D H 0.0540 0.4036 0.9256 0.087 Uiso 1 1 calc R . .
C212 C 0.0489(4) 0.3325(5) 0.8678(4) 0.073(3) Uani 1 1 d . . .
H21E H 0.0873 0.3056 0.8528 0.088 Uiso 1 1 calc R . .
H21F H 0.0201 0.3527 0.8318 0.088 Uiso 1 1 calc R . .
C213 C 0.1009(5) 0.2116(4) 1.1850(3) 0.064(2) Uani 1 1 d . . .
H21G H 0.1285 0.2120 1.2273 0.077 Uiso 1 1 calc R . .
H21H H 0.0736 0.1730 1.1784 0.077 Uiso 1 1 calc R . .
C214 C 0.0422(5) 0.2605(4) 1.1781(3) 0.063(2) Uani 1 1 d . . .
H21I H 0.0117 0.2597 1.2128 0.075 Uiso 1 1 calc R . .
H21J H 0.0687 0.2995 1.1782 0.075 Uiso 1 1 calc R . .
C215 C -0.0727(5) 0.2927(3) 1.1162(4) 0.066(2) Uani 1 1 d . . .
H21K H -0.0535 0.3341 1.1208 0.079 Uiso 1 1 calc R . .
H21L H -0.1046 0.2848 1.1491 0.079 Uiso 1 1 calc R . .
C216 C -0.1213(4) 0.2860(3) 1.0563(4) 0.062(2) Uani 1 1 d . . .
H21M H -0.1389 0.2442 1.0505 0.075 Uiso 1 1 calc R . .
H21N H -0.1677 0.3118 1.0542 0.075 Uiso 1 1 calc R . .
C217 C -0.1230(4) 0.3042(4) 0.9513(4) 0.063(2) Uani 1 1 d . . .
H21O H -0.1699 0.3286 0.9534 0.076 Uiso 1 1 calc R . .
H21P H -0.1396 0.2635 0.9383 0.076 Uiso 1 1 calc R . .
C218 C -0.0748(4) 0.3314(4) 0.9057(4) 0.062(2) Uani 1 1 d . . .
H21Q H -0.1081 0.3359 0.8658 0.075 Uiso 1 1 calc R . .
H21R H -0.0575 0.3716 0.9201 0.075 Uiso 1 1 calc R . .
C301 C 0.0445(4) 0.5558(3) 1.3185(3) 0.0496(16) Uani 1 1 d . . .
H30A H -0.0022 0.5806 1.3066 0.059 Uiso 1 1 calc R . .
H30B H 0.0375 0.5344 1.3565 0.059 Uiso 1 1 calc R . .
C302 C 0.0512(4) 0.5111(3) 1.2690(4) 0.0512(17) Uani 1 1 d . . .
H30C H 0.0031 0.4870 1.2611 0.061 Uiso 1 1 calc R . .
H30D H 0.0589 0.5317 1.2307 0.061 Uiso 1 1 calc R . .
C303 C 0.1138(4) 0.4188(3) 1.2577(3) 0.0468(16) Uani 1 1 d . . .
H30E H 0.1143 0.4259 1.2135 0.056 Uiso 1 1 calc R . .
H30F H 0.0656 0.3971 1.2628 0.056 Uiso 1 1 calc R . .
C304 C 0.1829(4) 0.3833(3) 1.2834(3) 0.0475(16) Uani 1 1 d . . .
H30G H 0.1872 0.3823 1.3285 0.057 Uiso 1 1 calc R . .
H30H H 0.1774 0.3419 1.2680 0.057 Uiso 1 1 calc R . .
C305 C 0.3182(4) 0.3746(3) 1.2827(3) 0.0443(15) Uani 1 1 d . . .
H30I H 0.3122 0.3357 1.2615 0.053 Uiso 1 1 calc R . .
H30J H 0.3246 0.3672 1.3273 0.053 Uiso 1 1 calc R . .
C306 C 0.3883(4) 0.4058(3) 1.2665(3) 0.0456(15) Uani 1 1 d . . .
H30K H 0.4327 0.3778 1.2711 0.055 Uiso 1 1 calc R . .
H30L H 0.3783 0.4182 1.2231 0.055 Uiso 1 1 calc R . .
C307 C 0.1207(4) 0.6176(3) 1.3934(3) 0.0490(16) Uani 1 1 d . . .
H30M H 0.0695 0.6323 1.4017 0.059 Uiso 1 1 calc R . .
H30N H 0.1568 0.6519 1.3970 0.059 Uiso 1 1 calc R . .
C308 C 0.1499(4) 0.5725(3) 1.4411(3) 0.0523(17) Uani 1 1 d . . .
H30O H 0.1495 0.5894 1.4824 0.063 Uiso 1 1 calc R . .
H30P H 0.1160 0.5369 1.4369 0.063 Uiso 1 1 calc R . .
C309 C 0.2573(4) 0.5124(3) 1.4756(3) 0.0509(17) Uani 1 1 d . . .
H30Q H 0.2339 0.4732 1.4638 0.061 Uiso 1 1 calc R . .
H30R H 0.2452 0.5226 1.5169 0.061 Uiso 1 1 calc R . .
C310 C 0.3440(4) 0.5100(3) 1.4760(3) 0.0492(17) Uani 1 1 d . . .
H31A H 0.3661 0.5507 1.4804 0.059 Uiso 1 1 calc R . .
H31B H 0.3683 0.4857 1.5109 0.059 Uiso 1 1 calc R . .
C311 C 0.4394(4) 0.4815(3) 1.4158(4) 0.0572(19) Uani 1 1 d . . .
H31C H 0.4687 0.4677 1.4549 0.069 Uiso 1 1 calc R . .
H31D H 0.4590 0.5213 1.4064 0.069 Uiso 1 1 calc R . .
C312 C 0.4503(4) 0.4384(3) 1.3653(4) 0.0547(18) Uani 1 1 d . . .
H31E H 0.5064 0.4344 1.3626 0.066 Uiso 1 1 calc R . .
H31F H 0.4306 0.3988 1.3752 0.066 Uiso 1 1 calc R . .
C313 C 0.1060(4) 0.6444(3) 1.2876(3) 0.0481(16) Uani 1 1 d . . .
H31G H 0.0700 0.6742 1.3010 0.058 Uiso 1 1 calc R . .
H31H H 0.0824 0.6294 1.2470 0.058 Uiso 1 1 calc R . .
C314 C 0.1809(4) 0.6747(3) 1.2806(3) 0.0467(16) Uani 1 1 d . . .
H31I H 0.1708 0.7105 1.2546 0.056 Uiso 1 1 calc R . .
H31J H 0.2077 0.6873 1.3211 0.056 Uiso 1 1 calc R . .
C315 C 0.2909(3) 0.6630(3) 1.2292(3) 0.0431(15) Uani 1 1 d . . .
H31K H 0.3247 0.6838 1.2624 0.052 Uiso 1 1 calc R . .
H31L H 0.2702 0.6928 1.1981 0.052 Uiso 1 1 calc R . .
C316 C 0.3359(4) 0.6172(3) 1.2013(3) 0.0524(17) Uani 1 1 d . . .
H31M H 0.3009 0.5939 1.1709 0.063 Uiso 1 1 calc R . .
H31N H 0.3759 0.6364 1.1801 0.063 Uiso 1 1 calc R . .
C317 C 0.4206(5) 0.5349(3) 1.2243(4) 0.066(2) Uani 1 1 d . . .
H31O H 0.4593 0.5552 1.2026 0.080 Uiso 1 1 calc R . .
H31P H 0.3883 0.5089 1.1947 0.080 Uiso 1 1 calc R . .
C318 C 0.4614(4) 0.4981(3) 1.2762(4) 0.065(2) Uani 1 1 d . . .
H31Q H 0.5016 0.4735 1.2606 0.078 Uiso 1 1 calc R . .
H31R H 0.4881 0.5251 1.3077 0.078 Uiso 1 1 calc R . .
N11 N 0.3708(4) 0.3315(2) 0.8692(2) 0.0500(14) Uani 1 1 d . . .
N12 N 0.5194(3) 0.2097(3) 1.0997(3) 0.0539(15) Uani 1 1 d . . .
N21 N 0.1587(3) 0.2165(3) 1.1418(2) 0.0500(14) Uani 1 1 d . . .
N22 N -0.0064(3) 0.2960(3) 0.8969(3) 0.0534(15) Uani 1 1 d . . .
N31 N 0.1127(3) 0.5948(2) 1.3308(2) 0.0398(12) Uani 1 1 d . . .
N32 N 0.4088(3) 0.4584(2) 1.3050(3) 0.0431(12) Uani 1 1 d . . .
O11 O 0.5320(4) 0.2864(3) 0.8830(3) 0.0775(18) Uani 1 1 d . . .
O12 O 0.5908(3) 0.2159(2) 0.9885(3) 0.0760(18) Uani 1 1 d . . .
O13 O 0.3072(2) 0.22372(18) 0.91828(18) 0.0371(9) Uani 1 1 d . . .
O14 O 0.3646(2) 0.17832(18) 1.03733(19) 0.0409(10) Uani 1 1 d . . .
O15 O 0.4024(3) 0.39244(19) 0.9881(2) 0.0508(12) Uani 1 1 d . . .
O16 O 0.4838(3) 0.3398(2) 1.0889(2) 0.0672(15) Uani 1 1 d . . .
O21 O 0.1220(3) 0.1357(2) 1.0365(2) 0.0526(12) Uani 1 1 d . . .
O22 O 0.0376(3) 0.1713(3) 0.9296(3) 0.0771(18) Uani 1 1 d . . .
O23 O 0.2024(2) 0.3199(2) 1.0762(2) 0.0476(11) Uani 1 1 d . . .
O24 O 0.1411(3) 0.34857(19) 0.9555(2) 0.0493(11) Uani 1 1 d . . .
O25 O -0.0081(3) 0.2526(2) 1.1221(2) 0.0481(11) Uani 1 1 d . . .
O26 O -0.0766(3) 0.3023(2) 1.0096(2) 0.0526(12) Uani 1 1 d . . .
O31 O 0.1165(2) 0.47370(19) 1.2894(2) 0.0465(11) Uani 1 1 d . . .
O32 O 0.2513(2) 0.40985(18) 1.26540(19) 0.0409(10) Uani 1 1 d . . .
O33 O 0.2271(3) 0.5563(2) 1.43296(19) 0.0464(11) Uani 1 1 d . . .
O34 O 0.3588(2) 0.4847(2) 1.4206(2) 0.0481(11) Uani 1 1 d . . .
O35 O 0.2285(2) 0.63383(18) 1.2531(2) 0.0410(10) Uani 1 1 d . . .
O36 O 0.3724(3) 0.5784(2) 1.2486(2) 0.0485(11) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Ge3 Ge1 Ge2 66.28(3) . . ?
Ge3 Ge1 Ge5 101.90(4) . . ?
Ge2 Ge1 Ge5 66.29(3) . . ?
Ge3 Ge1 Ge4 68.18(3) . . ?
Ge2 Ge1 Ge4 102.09(4) . . ?
Ge5 Ge1 Ge4 65.94(3) . . ?
Ge1 Ge2 Ge6 109.09(4) . . ?
Ge1 Ge2 Ge9 109.45(4) . . ?
Ge6 Ge2 Ge9 65.35(3) . . ?
Ge1 Ge2 Ge3 56.79(3) . . ?
Ge6 Ge2 Ge3 56.60(3) . . ?
Ge9 Ge2 Ge3 102.47(3) . . ?
Ge1 Ge2 Ge5 57.32(3) . . ?
Ge6 Ge2 Ge5 102.91(3) . . ?
Ge9 Ge2 Ge5 56.80(3) . . ?
Ge3 Ge2 Ge5 90.77(3) . . ?
Ge7 Ge3 Ge6 67.00(3) . . ?
Ge7 Ge3 Ge1 108.85(4) . . ?
Ge6 Ge3 Ge1 109.69(4) . . ?
Ge7 Ge3 Ge2 103.76(3) . . ?
Ge6 Ge3 Ge2 57.11(3) . . ?
Ge1 Ge3 Ge2 56.93(3) . . ?
Ge7 Ge3 Ge4 55.68(3) . . ?
Ge6 Ge3 Ge4 102.33(3) . . ?
Ge1 Ge3 Ge4 56.73(3) . . ?
Ge2 Ge3 Ge4 89.81(3) . . ?
Ge7 Ge4 Ge8 67.15(3) . . ?
Ge7 Ge4 Ge1 106.80(3) . . ?
Ge8 Ge4 Ge1 109.04(3) . . ?
Ge7 Ge4 Ge5 103.05(4) . . ?
Ge8 Ge4 Ge5 57.03(3) . . ?
Ge1 Ge4 Ge5 56.72(3) . . ?
Ge7 Ge4 Ge3 55.14(3) . . ?
Ge8 Ge4 Ge3 101.70(3) . . ?
Ge1 Ge4 Ge3 55.09(3) . . ?
Ge5 Ge4 Ge3 88.59(3) . . ?
Ge9 Ge5 Ge8 65.15(3) . . ?
Ge9 Ge5 Ge1 108.73(4) . . ?
Ge8 Ge5 Ge1 109.09(4) . . ?
Ge9 Ge5 Ge2 56.95(3) . . ?
Ge8 Ge5 Ge2 102.77(3) . . ?
Ge1 Ge5 Ge2 56.39(3) . . ?
Ge9 Ge5 Ge4 102.41(4) . . ?
Ge8 Ge5 Ge4 56.46(3) . . ?
Ge1 Ge5 Ge4 57.34(3) . . ?
Ge2 Ge5 Ge4 90.84(3) . . ?
Ge3 Ge6 Ge2 66.29(3) . . ?
Ge3 Ge6 Zn1 110.84(4) . . ?
Ge2 Ge6 Zn1 112.39(3) . . ?
Ge3 Ge6 Ge9 103.75(3) . . ?
Ge2 Ge6 Ge9 57.54(3) . . ?
Zn1 Ge6 Ge9 58.77(3) . . ?
Ge3 Ge6 Ge7 56.32(2) . . ?
Ge2 Ge6 Ge7 102.74(3) . . ?
Zn1 Ge6 Ge7 57.59(3) . . ?
Ge9 Ge6 Ge7 90.24(3) . . ?
Ge3 Ge7 Ge4 69.18(3) . . ?
Ge3 Ge7 Zn1 110.25(4) . . ?
Ge4 Ge7 Zn1 111.05(4) . . ?
Ge3 Ge7 Ge6 56.68(3) . . ?
Ge4 Ge7 Ge6 104.51(3) . . ?
Zn1 Ge7 Ge6 56.61(2) . . ?
Ge3 Ge7 Ge8 104.06(4) . . ?
Ge4 Ge7 Ge8 56.62(3) . . ?
Zn1 Ge7 Ge8 57.57(3) . . ?
Ge6 Ge7 Ge8 89.09(3) . . ?
Ge4 Ge8 Ge5 66.51(3) . . ?
Ge4 Ge8 Zn1 109.88(4) . . ?
Ge5 Ge8 Zn1 111.12(4) . . ?
Ge4 Ge8 Ge9 103.89(3) . . ?
Ge5 Ge8 Ge9 57.22(3) . . ?
Zn1 Ge8 Ge9 58.19(3) . . ?
Ge4 Ge8 Ge7 56.23(3) . . ?
Ge5 Ge8 Ge7 102.09(4) . . ?
Zn1 Ge8 Ge7 56.73(3) . . ?
Ge9 Ge8 Ge7 89.71(3) . . ?
Ge5 Ge9 Ge2 66.24(3) . . ?
Ge5 Ge9 Zn1 111.33(3) . . ?
Ge2 Ge9 Zn1 110.08(3) . . ?
Ge5 Ge9 Ge6 103.75(3) . . ?
Ge2 Ge9 Ge6 57.11(3) . . ?
Zn1 Ge9 Ge6 56.72(3) . . ?
Ge5 Ge9 Ge8 57.64(3) . . ?
Ge2 Ge9 Ge8 104.01(3) . . ?
Zn1 Ge9 Ge8 58.01(3) . . ?
Ge6 Ge9 Ge8 90.93(3) . . ?
C1 Zn1 Ge6 129.98(19) . . ?
C1 Zn1 Ge7 127.3(2) . . ?
Ge6 Zn1 Ge7 65.80(3) . . ?
C1 Zn1 Ge8 130.72(19) . . ?
Ge6 Zn1 Ge8 99.24(4) . . ?
Ge7 Zn1 Ge8 65.69(3) . . ?
C1 Zn1 Ge9 134.3(2) . . ?
Ge6 Zn1 Ge9 64.50(3) . . ?
Ge7 Zn1 Ge9 98.35(4) . . ?
Ge8 Zn1 Ge9 63.80(3) . . ?
O12 K1 O16 97.19(17) . . ?
O12 K1 O15 133.49(15) . . ?
O16 K1 O15 58.33(14) . . ?
O12 K1 O11 61.9(2) . . ?
O16 K1 O11 120.84(19) . . ?
O15 K1 O11 95.34(16) . . ?
O12 K1 O13 123.03(15) . . ?
O16 K1 O13 134.48(15) . . ?
O15 K1 O13 98.72(13) . . ?
O11 K1 O13 98.26(16) . . ?
O12 K1 O14 98.91(16) . . ?
O16 K1 O14 97.03(16) . . ?
O15 K1 O14 121.25(13) . . ?
O11 K1 O14 138.14(15) . . ?
O13 K1 O14 59.49(12) . . ?
O12 K1 N11 121.8(2) . . ?
O16 K1 N11 118.57(15) . . ?
O15 K1 N11 60.43(14) . . ?
O11 K1 N11 60.54(19) . . ?
O13 K1 N11 59.67(13) . . ?
O14 K1 N11 118.32(14) . . ?
O12 K1 N12 60.09(19) . . ?
O16 K1 N12 61.86(15) . . ?
O15 K1 N12 119.73(14) . . ?
O11 K1 N12 121.56(19) . . ?
O13 K1 N12 118.14(15) . . ?
O14 K1 N12 59.33(14) . . ?
N11 K1 N12 177.54(17) . . ?
O26 K2 O22 95.74(16) . . ?
O26 K2 O25 61.16(15) . . ?
O22 K2 O25 118.83(18) . . ?
O26 K2 O23 121.98(15) . . ?
O22 K2 O23 138.19(16) . . ?
O25 K2 O23 96.57(14) . . ?
O26 K2 O21 129.48(14) . . ?
O22 K2 O21 57.97(16) . . ?
O25 K2 O21 92.62(14) . . ?
O23 K2 O21 102.02(14) . . ?
O26 K2 O24 98.09(14) . . ?
O22 K2 O24 101.84(18) . . ?
O25 K2 O24 134.82(14) . . ?
O23 K2 O24 58.88(14) . . ?
O21 K2 O24 127.27(14) . . ?
O26 K2 N22 61.02(15) . . ?
O22 K2 N22 61.93(18) . . ?
O25 K2 N22 121.82(15) . . ?
O23 K2 N22 118.82(16) . . ?
O21 K2 N22 119.59(16) . . ?
O24 K2 N22 60.36(15) . . ?
O26 K2 N21 121.83(16) . . ?
O22 K2 N21 117.92(18) . . ?
O25 K2 N21 61.17(15) . . ?
O23 K2 N21 58.97(15) . . ?
O21 K2 N21 60.01(15) . . ?
O24 K2 N21 117.14(14) . . ?
N22 K2 N21 176.90(16) . . ?
O31 K3 O35 98.69(13) . . ?
O31 K3 O33 89.79(14) . . ?
O35 K3 O33 102.23(13) . . ?
O31 K3 O34 116.55(15) . . ?
O35 K3 O34 139.33(14) . . ?
O33 K3 O34 60.72(13) . . ?
O31 K3 O36 136.27(15) . . ?
O35 K3 O36 59.89(13) . . ?
O33 K3 O36 129.82(15) . . ?
O34 K3 O36 100.93(14) . . ?
O31 K3 O32 60.73(12) . . ?
O35 K3 O32 126.52(13) . . ?
O33 K3 O32 124.36(13) . . ?
O34 K3 O32 90.00(13) . . ?
O36 K3 O32 99.75(13) . . ?
O31 K3 N31 58.94(13) . . ?
O35 K3 N31 60.77(13) . . ?
O33 K3 N31 59.89(14) . . ?
O34 K3 N31 120.38(14) . . ?
O36 K3 N31 120.38(14) . . ?
O32 K3 N31 119.50(14) . . ?
O31 K3 N32 120.48(14) . . ?
O35 K3 N32 120.75(14) . . ?
O33 K3 N32 118.95(15) . . ?
O34 K3 N32 58.38(14) . . ?
O36 K3 N32 61.09(14) . . ?
O32 K3 N32 60.06(13) . . ?
N31 K3 N32 178.46(15) . . ?
C6 C1 C2 116.5(6) . . ?
C6 C1 Zn1 121.4(5) . . ?
C2 C1 Zn1 121.9(5) . . ?
C3 C2 C1 121.2(7) . . ?
C3 C2 C7 118.2(7) . . ?
C1 C2 C7 120.6(7) . . ?
C4 C3 C2 121.3(7) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C3 C4 C5 118.4(7) . . ?
C3 C4 C8 120.4(8) . . ?
C5 C4 C8 121.1(8) . . ?
C4 C5 C6 120.1(8) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C5 C6 C1 122.0(7) . . ?
C5 C6 C9 117.7(7) . . ?
C1 C6 C9 120.3(7) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N11 C101 C102 112.8(7) . . ?
N11 C101 H10A 109.0 . . ?
C102 C101 H10A 109.0 . . ?
N11 C101 H10B 109.0 . . ?
C102 C101 H10B 109.0 . . ?
H10A C101 H10B 107.8 . . ?
O11 C102 C101 110.2(7) . . ?
O11 C102 H10C 109.6 . . ?
C101 C102 H10C 109.6 . . ?
O11 C102 H10D 109.6 . . ?
C101 C102 H10D 109.6 . . ?
H10C C102 H10D 108.1 . . ?
O11 C103 C104 110.4(8) . . ?
O11 C103 H10E 109.6 . . ?
C104 C103 H10E 109.6 . . ?
O11 C103 H10F 109.6 . . ?
C104 C103 H10F 109.6 . . ?
H10E C103 H10F 108.1 . . ?
O12 C104 C103 109.7(8) . . ?
O12 C104 H10G 109.7 . . ?
C103 C104 H10G 109.7 . . ?
O12 C104 H10H 109.7 . . ?
C103 C104 H10H 109.7 . . ?
H10G C104 H10H 108.2 . . ?
O12 C105 C106 109.0(7) . . ?
O12 C105 H10I 109.9 . . ?
C106 C105 H10I 109.9 . . ?
O12 C105 H10J 109.9 . . ?
C106 C105 H10J 109.9 . . ?
H10I C105 H10J 108.3 . . ?
N12 C106 C105 114.6(7) . . ?
N12 C106 H10K 108.6 . . ?
C105 C106 H10K 108.6 . . ?
N12 C106 H10L 108.6 . . ?
C105 C106 H10L 108.6 . . ?
H10K C106 H10L 107.6 . . ?
N11 C107 C108 114.1(5) . . ?
N11 C107 H10M 108.7 . . ?
C108 C107 H10M 108.7 . . ?
N11 C107 H10N 108.7 . . ?
C108 C107 H10N 108.7 . . ?
H10M C107 H10N 107.6 . . ?
O13 C108 C107 109.4(6) . . ?
O13 C108 H10O 109.8 . . ?
C107 C108 H10O 109.8 . . ?
O13 C108 H10P 109.8 . . ?
C107 C108 H10P 109.8 . . ?
H10O C108 H10P 108.2 . . ?
O13 C109 C110 109.5(5) . . ?
O13 C109 H10Q 109.8 . . ?
C110 C109 H10Q 109.8 . . ?
O13 C109 H10R 109.8 . . ?
C110 C109 H10R 109.8 . . ?
H10Q C109 H10R 108.2 . . ?
O14 C110 C109 109.3(5) . . ?
O14 C110 H11A 109.8 . . ?
C109 C110 H11A 109.8 . . ?
O14 C110 H11B 109.8 . . ?
C109 C110 H11B 109.8 . . ?
H11A C110 H11B 108.3 . . ?
O14 C111 C112 109.0(6) . . ?
O14 C111 H11C 109.9 . . ?
C112 C111 H11C 109.9 . . ?
O14 C111 H11D 109.9 . . ?
C112 C111 H11D 109.9 . . ?
H11C C111 H11D 108.3 . . ?
N12 C112 C111 114.4(7) . . ?
N12 C112 H11E 108.7 . . ?
C111 C112 H11E 108.7 . . ?
N12 C112 H11F 108.7 . . ?
C111 C112 H11F 108.7 . . ?
H11E C112 H11F 107.6 . . ?
N11 C113 C114 113.9(7) . . ?
N11 C113 H11G 108.8 . . ?
C114 C113 H11G 108.8 . . ?
N11 C113 H11H 108.8 . . ?
C114 C113 H11H 108.8 . . ?
H11G C113 H11H 107.7 . . ?
O15 C114 C113 109.0(5) . . ?
O15 C114 H11I 109.9 . . ?
C113 C114 H11I 109.9 . . ?
O15 C114 H11J 109.9 . . ?
C113 C114 H11J 109.9 . . ?
H11I C114 H11J 108.3 . . ?
O15 C115 C116 110.8(6) . . ?
O15 C115 H11K 109.5 . . ?
C116 C115 H11K 109.5 . . ?
O15 C115 H11L 109.5 . . ?
C116 C115 H11L 109.5 . . ?
H11K C115 H11L 108.1 . . ?
O16 C116 C115 111.2(6) . . ?
O16 C116 H11M 109.4 . . ?
C115 C116 H11M 109.4 . . ?
O16 C116 H11N 109.4 . . ?
C115 C116 H11N 109.4 . . ?
H11M C116 H11N 108.0 . . ?
O16 C117 C118 109.0(7) . . ?
O16 C117 H11O 109.9 . . ?
C118 C117 H11O 109.9 . . ?
O16 C117 H11P 109.9 . . ?
C118 C117 H11P 109.9 . . ?
H11O C117 H11P 108.3 . . ?
N12 C118 C117 114.2(6) . . ?
N12 C118 H11Q 108.7 . . ?
C117 C118 H11Q 108.7 . . ?
N12 C118 H11R 108.7 . . ?
C117 C118 H11R 108.7 . . ?
H11Q C118 H11R 107.6 . . ?
N21 C201 C202 114.9(7) . . ?
N21 C201 H20A 108.6 . . ?
C202 C201 H20A 108.6 . . ?
N21 C201 H20B 108.6 . . ?
C202 C201 H20B 108.6 . . ?
H20A C201 H20B 107.5 . . ?
O21 C202 C201 110.2(6) . . ?
O21 C202 H20C 109.6 . . ?
C201 C202 H20C 109.6 . . ?
O21 C202 H20D 109.6 . . ?
C201 C202 H20D 109.6 . . ?
H20C C202 H20D 108.1 . . ?
O21 C203 C204 111.2(6) . . ?
O21 C203 H20E 109.4 . . ?
C204 C203 H20E 109.4 . . ?
O21 C203 H20F 109.4 . . ?
C204 C203 H20F 109.4 . . ?
H20E C203 H20F 108.0 . . ?
O22 C204 C203 109.3(6) . . ?
O22 C204 H20G 109.8 . . ?
C203 C204 H20G 109.8 . . ?
O22 C204 H20H 109.8 . . ?
C203 C204 H20H 109.8 . . ?
H20G C204 H20H 108.3 . . ?
O22 C205 C206 109.5(6) . . ?
O22 C205 H20I 109.8 . . ?
C206 C205 H20I 109.8 . . ?
O22 C205 H20J 109.8 . . ?
C206 C205 H20J 109.8 . . ?
H20I C205 H20J 108.2 . . ?
N22 C206 C205 114.5(6) . . ?
N22 C206 H20K 108.6 . . ?
C205 C206 H20K 108.6 . . ?
N22 C206 H20L 108.6 . . ?
C205 C206 H20L 108.6 . . ?
H20K C206 H20L 107.6 . . ?
N21 C207 C208 113.6(5) . . ?
N21 C207 H20M 108.8 . . ?
C208 C207 H20M 108.8 . . ?
N21 C207 H20N 108.8 . . ?
C208 C207 H20N 108.8 . . ?
H20M C207 H20N 107.7 . . ?
O23 C208 C207 107.7(6) . . ?
O23 C208 H20O 110.2 . . ?
C207 C208 H20O 110.2 . . ?
O23 C208 H20P 110.2 . . ?
C207 C208 H20P 110.2 . . ?
H20O C208 H20P 108.5 . . ?
O23 C209 C210 109.2(6) . . ?
O23 C209 H20Q 109.8 . . ?
C210 C209 H20Q 109.8 . . ?
O23 C209 H20R 109.8 . . ?
C210 C209 H20R 109.8 . . ?
H20Q C209 H20R 108.3 . . ?
O24 C210 C209 107.8(6) . . ?
O24 C210 H21A 110.1 . . ?
C209 C210 H21A 110.1 . . ?
O24 C210 H21B 110.1 . . ?
C209 C210 H21B 110.1 . . ?
H21A C210 H21B 108.5 . . ?
O24 C211 C212 108.9(7) . . ?
O24 C211 H21C 109.9 . . ?
C212 C211 H21C 109.9 . . ?
O24 C211 H21D 109.9 . . ?
C212 C211 H21D 109.9 . . ?
H21C C211 H21D 108.3 . . ?
C211 C212 N22 115.0(7) . . ?
C211 C212 H21E 108.5 . . ?
N22 C212 H21E 108.5 . . ?
C211 C212 H21F 108.5 . . ?
N22 C212 H21F 108.5 . . ?
H21E C212 H21F 107.5 . . ?
N21 C213 C214 113.3(6) . . ?
N21 C213 H21G 108.9 . . ?
C214 C213 H21G 108.9 . . ?
N21 C213 H21H 108.9 . . ?
C214 C213 H21H 108.9 . . ?
H21G C213 H21H 107.7 . . ?
O25 C214 C213 108.9(6) . . ?
O25 C214 H21I 109.9 . . ?
C213 C214 H21I 109.9 . . ?
O25 C214 H21J 109.9 . . ?
C213 C214 H21J 109.9 . . ?
H21I C214 H21J 108.3 . . ?
O25 C215 C216 111.2(6) . . ?
O25 C215 H21K 109.4 . . ?
C216 C215 H21K 109.4 . . ?
O25 C215 H21L 109.4 . . ?
C216 C215 H21L 109.4 . . ?
H21K C215 H21L 108.0 . . ?
O26 C216 C215 108.7(6) . . ?
O26 C216 H21M 109.9 . . ?
C215 C216 H21M 109.9 . . ?
O26 C216 H21N 109.9 . . ?
C215 C216 H21N 109.9 . . ?
H21M C216 H21N 108.3 . . ?
O26 C217 C218 108.4(6) . . ?
O26 C217 H21O 110.0 . . ?
C218 C217 H21O 110.0 . . ?
O26 C217 H21P 110.0 . . ?
C218 C217 H21P 110.0 . . ?
H21O C217 H21P 108.4 . . ?
N22 C218 C217 113.7(6) . . ?
N22 C218 H21Q 108.8 . . ?
C217 C218 H21Q 108.8 . . ?
N22 C218 H21R 108.8 . . ?
C217 C218 H21R 108.8 . . ?
H21Q C218 H21R 107.7 . . ?
N31 C301 C302 113.0(5) . . ?
N31 C301 H30A 109.0 . . ?
C302 C301 H30A 109.0 . . ?
N31 C301 H30B 109.0 . . ?
C302 C301 H30B 109.0 . . ?
H30A C301 H30B 107.8 . . ?
O31 C302 C301 107.5(6) . . ?
O31 C302 H30C 110.2 . . ?
C301 C302 H30C 110.2 . . ?
O31 C302 H30D 110.2 . . ?
C301 C302 H30D 110.2 . . ?
H30C C302 H30D 108.5 . . ?
O31 C303 C304 108.1(5) . . ?
O31 C303 H30E 110.1 . . ?
C304 C303 H30E 110.1 . . ?
O31 C303 H30F 110.1 . . ?
C304 C303 H30F 110.1 . . ?
H30E C303 H30F 108.4 . . ?
O32 C304 C303 109.2(5) . . ?
O32 C304 H30G 109.8 . . ?
C303 C304 H30G 109.8 . . ?
O32 C304 H30H 109.8 . . ?
C303 C304 H30H 109.8 . . ?
H30G C304 H30H 108.3 . . ?
O32 C305 C306 109.9(5) . . ?
O32 C305 H30I 109.7 . . ?
C306 C305 H30I 109.7 . . ?
O32 C305 H30J 109.7 . . ?
C306 C305 H30J 109.7 . . ?
H30I C305 H30J 108.2 . . ?
N32 C306 C305 112.3(5) . . ?
N32 C306 H30K 109.1 . . ?
C305 C306 H30K 109.1 . . ?
N32 C306 H30L 109.1 . . ?
C305 C306 H30L 109.1 . . ?
H30K C306 H30L 107.9 . . ?
N31 C307 C308 113.9(5) . . ?
N31 C307 H30M 108.8 . . ?
C308 C307 H30M 108.8 . . ?
N31 C307 H30N 108.8 . . ?
C308 C307 H30N 108.8 . . ?
H30M C307 H30N 107.7 . . ?
O33 C308 C307 108.5(5) . . ?
O33 C308 H30O 110.0 . . ?
C307 C308 H30O 110.0 . . ?
O33 C308 H30P 110.0 . . ?
C307 C308 H30P 110.0 . . ?
H30O C308 H30P 108.4 . . ?
O33 C309 C310 107.8(6) . . ?
O33 C309 H30Q 110.1 . . ?
C310 C309 H30Q 110.1 . . ?
O33 C309 H30R 110.1 . . ?
C310 C309 H30R 110.1 . . ?
H30Q C309 H30R 108.5 . . ?
O34 C310 C309 108.3(5) . . ?
O34 C310 H31A 110.0 . . ?
C309 C310 H31A 110.0 . . ?
O34 C310 H31B 110.0 . . ?
C309 C310 H31B 110.0 . . ?
H31A C310 H31B 108.4 . . ?
O34 C311 C312 108.3(6) . . ?
O34 C311 H31C 110.0 . . ?
C312 C311 H31C 110.0 . . ?
O34 C311 H31D 110.0 . . ?
C312 C311 H31D 110.0 . . ?
H31C C311 H31D 108.4 . . ?
N32 C312 C311 111.8(6) . . ?
N32 C312 H31E 109.3 . . ?
C311 C312 H31E 109.3 . . ?
N32 C312 H31F 109.3 . . ?
C311 C312 H31F 109.3 . . ?
H31E C312 H31F 107.9 . . ?
N31 C313 C314 114.9(5) . . ?
N31 C313 H31G 108.5 . . ?
C314 C313 H31G 108.5 . . ?
N31 C313 H31H 108.5 . . ?
C314 C313 H31H 108.5 . . ?
H31G C313 H31H 107.5 . . ?
O35 C314 C313 108.4(5) . . ?
O35 C314 H31I 110.0 . . ?
C313 C314 H31I 110.0 . . ?
O35 C314 H31J 110.0 . . ?
C313 C314 H31J 110.0 . . ?
H31I C314 H31J 108.4 . . ?
O35 C315 C316 107.9(5) . . ?
O35 C315 H31K 110.1 . . ?
C316 C315 H31K 110.1 . . ?
O35 C315 H31L 110.1 . . ?
C316 C315 H31L 110.1 . . ?
H31K C315 H31L 108.4 . . ?
O36 C316 C315 108.9(6) . . ?
O36 C316 H31M 109.9 . . ?
C315 C316 H31M 109.9 . . ?
O36 C316 H31N 109.9 . . ?
C315 C316 H31N 109.9 . . ?
H31M C316 H31N 108.3 . . ?
O36 C317 C318 109.0(7) . . ?
O36 C317 H31O 109.9 . . ?
C318 C317 H31O 109.9 . . ?
O36 C317 H31P 109.9 . . ?
C318 C317 H31P 109.9 . . ?
H31O C317 H31P 108.3 . . ?
N32 C318 C317 113.8(6) . . ?
N32 C318 H31Q 108.8 . . ?
C317 C318 H31Q 108.8 . . ?
N32 C318 H31R 108.8 . . ?
C317 C318 H31R 108.8 . . ?
H31Q C318 H31R 107.7 . . ?
C107 N11 C101 108.6(6) . . ?
C107 N11 C113 108.5(6) . . ?
C101 N11 C113 111.5(6) . . ?
C107 N11 K1 110.6(4) . . ?
C101 N11 K1 108.8(5) . . ?
C113 N11 K1 108.8(4) . . ?
C106 N12 C112 109.7(6) . . ?
C106 N12 C118 110.1(6) . . ?
C112 N12 C118 109.3(7) . . ?
C106 N12 K1 108.7(5) . . ?
C112 N12 K1 111.3(4) . . ?
C118 N12 K1 107.6(4) . . ?
C201 N21 C207 110.2(6) . . ?
C201 N21 C213 112.2(6) . . ?
C207 N21 C213 108.8(5) . . ?
C201 N21 K2 108.3(4) . . ?
C207 N21 K2 110.3(4) . . ?
C213 N21 K2 107.1(4) . . ?
C206 N22 C218 109.7(6) . . ?
C206 N22 C212 110.6(6) . . ?
C218 N22 C212 110.2(6) . . ?
C206 N22 K2 109.1(5) . . ?
C218 N22 K2 108.3(4) . . ?
C212 N22 K2 108.8(4) . . ?
C313 N31 C307 109.9(5) . . ?
C313 N31 C301 110.2(5) . . ?
C307 N31 C301 110.5(5) . . ?
C313 N31 K3 107.6(4) . . ?
C307 N31 K3 107.6(4) . . ?
C301 N31 K3 111.1(4) . . ?
C306 N32 C318 110.4(6) . . ?
C306 N32 C312 108.8(5) . . ?
C318 N32 C312 108.3(6) . . ?
C306 N32 K3 108.6(4) . . ?
C318 N32 K3 107.9(4) . . ?
C312 N32 K3 112.8(4) . . ?
C102 O11 C103 113.5(8) . . ?
C102 O11 K1 113.8(5) . . ?
C103 O11 K1 109.4(6) . . ?
C105 O12 C104 112.0(8) . . ?
C105 O12 K1 120.3(5) . . ?
C104 O12 K1 115.2(6) . . ?
C109 O13 C108 111.0(5) . . ?
C109 O13 K1 113.3(3) . . ?
C108 O13 K1 116.6(3) . . ?
C110 O14 C111 111.8(5) . . ?
C110 O14 K1 113.0(3) . . ?
C111 O14 K1 116.1(4) . . ?
C115 O15 C114 111.4(5) . . ?
C115 O15 K1 114.5(4) . . ?
C114 O15 K1 118.6(4) . . ?
C116 O16 C117 113.3(6) . . ?
C116 O16 K1 120.8(4) . . ?
C117 O16 K1 116.6(4) . . ?
C203 O21 C202 112.3(6) . . ?
C203 O21 K2 110.1(4) . . ?
C202 O21 K2 118.4(4) . . ?
C204 O22 C205 116.3(6) . . ?
C204 O22 K2 122.5(5) . . ?
C205 O22 K2 116.1(5) . . ?
C209 O23 C208 111.3(5) . . ?
C209 O23 K2 118.6(4) . . ?
C208 O23 K2 117.4(4) . . ?
C211 O24 C210 109.3(6) . . ?
C211 O24 K2 116.3(4) . . ?
C210 O24 K2 110.6(4) . . ?
C214 O25 C215 112.3(6) . . ?
C214 O25 K2 112.7(4) . . ?
C215 O25 K2 112.1(4) . . ?
C217 O26 C216 111.4(6) . . ?
C217 O26 K2 119.4(4) . . ?
C216 O26 K2 116.3(4) . . ?
C303 O31 C302 112.7(5) . . ?
C303 O31 K3 116.9(3) . . ?
C302 O31 K3 117.7(4) . . ?
C305 O32 C304 112.0(5) . . ?
C305 O32 K3 114.1(3) . . ?
C304 O32 K3 106.3(3) . . ?
C309 O33 C308 111.3(5) . . ?
C309 O33 K3 110.3(4) . . ?
C308 O33 K3 119.9(4) . . ?
C310 O34 C311 112.8(5) . . ?
C310 O34 K3 114.0(3) . . ?
C311 O34 K3 116.2(4) . . ?
C314 O35 C315 112.2(5) . . ?
C314 O35 K3 115.2(3) . . ?
C315 O35 K3 117.8(3) . . ?
C317 O36 C316 111.1(6) . . ?
C317 O36 K3 113.6(4) . . ?
C316 O36 K3 111.2(4) . . ?
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 Ge3 2.5486(12) . ?
Ge1 Ge2 2.5529(11) . ?
Ge1 Ge5 2.5801(12) . ?
Ge1 Ge4 2.5984(12) . ?
Ge2 Ge6 2.5579(12) . ?
Ge2 Ge9 2.5703(11) . ?
Ge2 Ge3 2.7889(11) . ?
Ge2 Ge5 2.8066(11) . ?
Ge3 Ge7 2.5327(10) . ?
Ge3 Ge6 2.5431(11) . ?
Ge3 Ge4 2.8852(11) . ?
Ge4 Ge7 2.5495(11) . ?
Ge4 Ge8 2.5613(12) . ?
Ge4 Ge5 2.8181(11) . ?
Ge5 Ge9 2.5659(10) . ?
Ge5 Ge8 2.5780(11) . ?
Ge6 Zn1 2.5644(11) . ?
Ge6 Ge9 2.7687(11) . ?
Ge6 Ge7 2.8015(10) . ?
Ge7 Zn1 2.5930(12) . ?
Ge7 Ge8 2.8264(11) . ?
Ge8 Zn1 2.6177(11) . ?
Ge8 Ge9 2.7693(10) . ?
Ge9 Zn1 2.6230(12) . ?
Zn1 C1 2.001(7) . ?
K1 O12 2.765(5) . ?
K1 O16 2.777(5) . ?
K1 O15 2.833(5) . ?
K1 O11 2.844(6) . ?
K1 O13 2.878(4) . ?
K1 O14 2.900(4) . ?
K1 N11 3.013(6) . ?
K1 N12 3.025(6) . ?
K2 O26 2.755(5) . ?
K2 O22 2.759(5) . ?
K2 O25 2.813(4) . ?
K2 O23 2.830(4) . ?
K2 O21 2.852(5) . ?
K2 O24 2.877(5) . ?
K2 N22 2.993(6) . ?
K2 N21 3.038(6) . ?
K3 O31 2.782(4) . ?
K3 O35 2.783(4) . ?
K3 O33 2.796(4) . ?
K3 O34 2.832(5) . ?
K3 O36 2.845(5) . ?
K3 O32 2.874(4) . ?
K3 N31 3.043(5) . ?
K3 N32 3.044(5) . ?
C1 C6 1.403(10) . ?
C1 C2 1.408(10) . ?
C2 C3 1.392(11) . ?
C2 C7 1.531(11) . ?
C3 C4 1.389(12) . ?
C3 H3 0.9500 . ?
C4 C5 1.393(11) . ?
C4 C8 1.518(12) . ?
C5 C6 1.397(11) . ?
C5 H5 0.9500 . ?
C6 C9 1.524(10) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C101 N11 1.471(10) . ?
C101 C102 1.490(15) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C102 O11 1.405(13) . ?
C102 H10C 0.9900 . ?
C102 H10D 0.9900 . ?
C103 O11 1.458(12) . ?
C103 C104 1.475(16) . ?
C103 H10E 0.9900 . ?
C103 H10F 0.9900 . ?
C104 O12 1.421(11) . ?
C104 H10G 0.9900 . ?
C104 H10H 0.9900 . ?
C105 O12 1.405(12) . ?
C105 C106 1.515(14) . ?
C105 H10I 0.9900 . ?
C105 H10J 0.9900 . ?
C106 N12 1.448(10) . ?
C106 H10K 0.9900 . ?
C106 H10L 0.9900 . ?
C107 N11 1.460(8) . ?
C107 C108 1.495(10) . ?
C107 H10M 0.9900 . ?
C107 H10N 0.9900 . ?
C108 O13 1.429(8) . ?
C108 H10O 0.9900 . ?
C108 H10P 0.9900 . ?
C109 O13 1.421(7) . ?
C109 C110 1.483(9) . ?
C109 H10Q 0.9900 . ?
C109 H10R 0.9900 . ?
C110 O14 1.424(7) . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C111 O14 1.427(8) . ?
C111 C112 1.505(10) . ?
C111 H11C 0.9900 . ?
C111 H11D 0.9900 . ?
C112 N12 1.456(10) . ?
C112 H11E 0.9900 . ?
C112 H11F 0.9900 . ?
C113 N11 1.476(10) . ?
C113 C114 1.514(10) . ?
C113 H11G 0.9900 . ?
C113 H11H 0.9900 . ?
C114 O15 1.429(8) . ?
C114 H11I 0.9900 . ?
C114 H11J 0.9900 . ?
C115 O15 1.412(7) . ?
C115 C116 1.443(11) . ?
C115 H11K 0.9900 . ?
C115 H11L 0.9900 . ?
C116 O16 1.394(9) . ?
C116 H11M 0.9900 . ?
C116 H11N 0.9900 . ?
C117 O16 1.475(10) . ?
C117 C118 1.505(10) . ?
C117 H11O 0.9900 . ?
C117 H11P 0.9900 . ?
C118 N12 1.490(9) . ?
C118 H11Q 0.9900 . ?
C118 H11R 0.9900 . ?
C201 N21 1.448(10) . ?
C201 C202 1.502(12) . ?
C201 H20A 0.9900 . ?
C201 H20B 0.9900 . ?
C202 O21 1.418(9) . ?
C202 H20C 0.9900 . ?
C202 H20D 0.9900 . ?
C203 O21 1.410(9) . ?
C203 C204 1.441(13) . ?
C203 H20E 0.9900 . ?
C203 H20F 0.9900 . ?
C204 O22 1.410(11) . ?
C204 H20G 0.9900 . ?
C204 H20H 0.9900 . ?
C205 O22 1.465(10) . ?
C205 C206 1.516(12) . ?
C205 H20I 0.9900 . ?
C205 H20J 0.9900 . ?
C206 N22 1.455(10) . ?
C206 H20K 0.9900 . ?
C206 H20L 0.9900 . ?
C207 N21 1.468(9) . ?
C207 C208 1.494(10) . ?
C207 H20M 0.9900 . ?
C207 H20N 0.9900 . ?
C208 O23 1.415(9) . ?
C208 H20O 0.9900 . ?
C208 H20P 0.9900 . ?
C209 O23 1.413(8) . ?
C209 C210 1.497(11) . ?
C209 H20Q 0.9900 . ?
C209 H20R 0.9900 . ?
C210 O24 1.433(9) . ?
C210 H21A 0.9900 . ?
C210 H21B 0.9900 . ?
C211 O24 1.427(9) . ?
C211 C212 1.478(13) . ?
C211 H21C 0.9900 . ?
C211 H21D 0.9900 . ?
C212 N22 1.478(10) . ?
C212 H21E 0.9900 . ?
C212 H21F 0.9900 . ?
C213 N21 1.484(9) . ?
C213 C214 1.492(12) . ?
C213 H21G 0.9900 . ?
C213 H21H 0.9900 . ?
C214 O25 1.423(9) . ?
C214 H21I 0.9900 . ?
C214 H21J 0.9900 . ?
C215 O25 1.433(9) . ?
C215 C216 1.475(12) . ?
C215 H21K 0.9900 . ?
C215 H21L 0.9900 . ?
C216 O26 1.424(8) . ?
C216 H21M 0.9900 . ?
C216 H21N 0.9900 . ?
C217 O26 1.420(9) . ?
C217 C218 1.526(11) . ?
C217 H21O 0.9900 . ?
C217 H21P 0.9900 . ?
C218 N22 1.466(9) . ?
C218 H21Q 0.9900 . ?
C218 H21R 0.9900 . ?
C301 N31 1.470(8) . ?
C301 C302 1.502(10) . ?
C301 H30A 0.9900 . ?
C301 H30B 0.9900 . ?
C302 O31 1.434(8) . ?
C302 H30C 0.9900 . ?
C302 H30D 0.9900 . ?
C303 O31 1.416(8) . ?
C303 C304 1.487(10) . ?
C303 H30E 0.9900 . ?
C303 H30F 0.9900 . ?
C304 O32 1.435(7) . ?
C304 H30G 0.9900 . ?
C304 H30H 0.9900 . ?
C305 O32 1.417(8) . ?
C305 C306 1.492(9) . ?
C305 H30I 0.9900 . ?
C305 H30J 0.9900 . ?
C306 N32 1.472(8) . ?
C306 H30K 0.9900 . ?
C306 H30L 0.9900 . ?
C307 N31 1.464(9) . ?
C307 C308 1.499(9) . ?
C307 H30M 0.9900 . ?
C307 H30N 0.9900 . ?
C308 O33 1.425(8) . ?
C308 H30O 0.9900 . ?
C308 H30P 0.9900 . ?
C309 O33 1.415(8) . ?
C309 C310 1.506(10) . ?
C309 H30Q 0.9900 . ?
C309 H30R 0.9900 . ?
C310 O34 1.408(8) . ?
C310 H31A 0.9900 . ?
C310 H31B 0.9900 . ?
C311 O34 1.422(8) . ?
C311 C312 1.508(10) . ?
C311 H31C 0.9900 . ?
C311 H31D 0.9900 . ?
C312 N32 1.494(9) . ?
C312 H31E 0.9900 . ?
C312 H31F 0.9900 . ?
C313 N31 1.461(8) . ?
C313 C314 1.498(9) . ?
C313 H31G 0.9900 . ?
C313 H31H 0.9900 . ?
C314 O35 1.428(8) . ?
C314 H31I 0.9900 . ?
C314 H31J 0.9900 . ?
C315 O35 1.431(7) . ?
C315 C316 1.478(10) . ?
C315 H31K 0.9900 . ?
C315 H31L 0.9900 . ?
C316 O36 1.439(8) . ?
C316 H31M 0.9900 . ?
C316 H31N 0.9900 . ?
C317 O36 1.439(8) . ?
C317 C318 1.509(12) . ?
C317 H31O 0.9900 . ?
C317 H31P 0.9900 . ?
C318 N32 1.482(9) . ?
C318 H31Q 0.9900 . ?
C318 H31R 0.9900 . ?
