#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:51:58 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178758 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/12/4101220.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_4101220
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja058652g
_journal_year                    2006
_chemical_formula_moiety
'3(C18 H36 K N2 O6), 0.735(C2 N2 H8 Ge9 Ni2), 0.265(C2 N2 H8 Ge9 Ni), C2 H8 N2'
_chemical_formula_sum            'C58 H124 Ge9 K3 N10 Ni1.74 O18'
_chemical_formula_weight         2122.14
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 96.909(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.254(3)
_cell_length_b                   23.182(4)
_cell_length_c                   21.302(4)
_cell_measurement_temperature    100(2)
_cell_volume                     8458(3)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.666
_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_sg_symbol_H-M      'P 21/n'
_cod_database_code               4101220
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.97797(5) 0.71103(4) 0.77209(5) 0.0312(3) Uani 1 1 d . . .
Ni2 Ni 1.00578(7) 0.71917(5) 0.65984(6) 0.0264(5) Uani 0.735(4) 1 d P . .
Ge1 Ge 1.05184(18) 0.64040(10) 0.72435(13) 0.0303(5) Uani 0.735(4) 1 d P . .
Ge2 Ge 0.87857(12) 0.71776(12) 0.68432(11) 0.0304(5) Uani 0.735(4) 1 d P . .
Ge3 Ge 1.04604(14) 0.79063(9) 0.73430(11) 0.0262(4) Uani 0.735(4) 1 d P . .
Ge4 Ge 0.9065(3) 0.62182(16) 0.7493(2) 0.0303(7) Uani 0.735(4) 1 d P . .
Ge6 Ge 1.11598(14) 0.71314(11) 0.81278(10) 0.0301(5) Uani 0.735(4) 1 d P . .
Ge5 Ge 0.9056(2) 0.8007(2) 0.7705(3) 0.0306(7) Uani 0.735(4) 1 d P . .
Ge8 Ge 0.86892(11) 0.70086(13) 0.83322(12) 0.0288(5) Uani 0.735(4) 1 d P . .
Ge7 Ge 1.0050(3) 0.64314(17) 0.85802(19) 0.0226(6) Uani 0.735(4) 1 d P . .
Ge9 Ge 0.99668(13) 0.75793(12) 0.87247(13) 0.0302(5) Uani 0.735(4) 1 d P . .
Ge1A Ge 1.0332(7) 0.6435(6) 0.7221(6) 0.111(5) Uani 0.265(4) 1 d P . .
Ge2A Ge 0.9049(5) 0.7239(4) 0.6876(5) 0.080(3) Uani 0.265(4) 1 d P . .
Ge3A Ge 1.0408(4) 0.7706(3) 0.7158(4) 0.0376(16) Uani 0.265(4) 1 d P . .
Ge4A Ge 0.8965(10) 0.6263(6) 0.7552(9) 0.072(5) Uani 0.265(4) 1 d P . .
Ge6A Ge 1.1088(6) 0.7040(5) 0.8084(6) 0.134(6) Uani 0.265(4) 1 d P . .
Ge5A Ge 0.9266(8) 0.8070(8) 0.7810(9) 0.061(4) Uani 0.265(4) 1 d P . .
Ge8A Ge 0.8723(7) 0.7088(5) 0.8342(6) 0.112(5) Uani 0.265(4) 1 d P . .
Ge7A Ge 1.0101(11) 0.6365(7) 0.8509(8) 0.070(5) Uani 0.265(4) 1 d P . .
Ge9A Ge 1.0069(8) 0.7512(5) 0.8812(6) 0.114(5) Uani 0.265(4) 1 d P . .
K1 K 0.51384(9) 0.18760(6) 0.28534(8) 0.0276(4) Uani 1 1 d . . .
N11 N 0.3888(4) 0.1846(3) 0.3699(3) 0.0377(16) Uani 1 1 d . . .
N12 N 0.6386(4) 0.1925(3) 0.1991(3) 0.0354(16) Uani 1 1 d . . .
O11 O 0.5538(3) 0.2029(2) 0.4162(2) 0.0378(13) Uani 1 1 d . . .
O12 O 0.6746(3) 0.1883(2) 0.3392(2) 0.0326(12) Uani 1 1 d . . .
O13 O 0.4280(3) 0.0863(2) 0.2913(3) 0.0452(15) Uani 1 1 d . . .
O14 O 0.5273(3) 0.0975(2) 0.1964(3) 0.0444(14) Uani 1 1 d . . .
O15 O 0.3860(3) 0.2641(2) 0.2627(3) 0.0375(13) Uani 1 1 d . . .
O16 O 0.5148(3) 0.2826(2) 0.1948(2) 0.0348(13) Uani 1 1 d . . .
C101 C 0.4198(5) 0.2079(4) 0.4317(5) 0.055(3) Uani 1 1 d . . .
H10A H 0.3829 0.1984 0.4623 0.065 Uiso 1 1 calc R . .
H10B H 0.4216 0.2505 0.4283 0.065 Uiso 1 1 calc R . .
C102 C 0.4995(5) 0.1869(4) 0.4580(4) 0.058(3) Uani 1 1 d . . .
H10C H 0.5149 0.2041 0.5002 0.069 Uiso 1 1 calc R . .
H10D H 0.4989 0.1444 0.4627 0.069 Uiso 1 1 calc R . .
C103 C 0.6313(5) 0.1871(4) 0.4414(4) 0.042(2) Uani 1 1 d . . .
H10E H 0.6364 0.1445 0.4421 0.051 Uiso 1 1 calc R . .
H10F H 0.6427 0.2014 0.4853 0.051 Uiso 1 1 calc R . .
C104 C 0.6874(4) 0.2122(3) 0.4017(4) 0.037(2) Uani 1 1 d . . .
H10G H 0.6807 0.2546 0.3996 0.045 Uiso 1 1 calc R . .
H10H H 0.7414 0.2039 0.4208 0.045 Uiso 1 1 calc R . .
C105 C 0.7256(4) 0.2136(3) 0.2986(4) 0.045(2) Uani 1 1 d . . .
H10I H 0.7805 0.2104 0.3182 0.054 Uiso 1 1 calc R . .
H10J H 0.7129 0.2549 0.2919 0.054 Uiso 1 1 calc R . .
C106 C 0.7153(4) 0.1822(3) 0.2366(4) 0.039(2) Uani 1 1 d . . .
H10K H 0.7571 0.1944 0.2113 0.047 Uiso 1 1 calc R . .
H10L H 0.7216 0.1403 0.2446 0.047 Uiso 1 1 calc R . .
C107 C 0.3652(5) 0.1235(4) 0.3755(5) 0.053(3) Uani 1 1 d . . .
H10M H 0.4053 0.1036 0.4049 0.064 Uiso 1 1 calc R . .
H10N H 0.3155 0.1223 0.3944 0.064 Uiso 1 1 calc R . .
C108 C 0.3548(5) 0.0916(4) 0.3149(5) 0.051(2) Uani 1 1 d . . .
H10O H 0.3331 0.0528 0.3215 0.062 Uiso 1 1 calc R . .
H10P H 0.3176 0.1125 0.2839 0.062 Uiso 1 1 calc R . .
C109 C 0.4195(5) 0.0521(3) 0.2348(5) 0.051(2) Uani 1 1 d . . .
H10Q H 0.3841 0.0719 0.2016 0.062 Uiso 1 1 calc R . .
H10R H 0.3963 0.0143 0.2434 0.062 Uiso 1 1 calc R . .
C110 C 0.4973(5) 0.0434(3) 0.2126(5) 0.049(2) Uani 1 1 d . . .
H11A H 0.5334 0.0251 0.2465 0.059 Uiso 1 1 calc R . .
H11B H 0.4922 0.0176 0.1753 0.059 Uiso 1 1 calc R . .
C111 C 0.6008(5) 0.0912(4) 0.1734(4) 0.048(2) Uani 1 1 d . . .
H11C H 0.5967 0.0625 0.1388 0.057 Uiso 1 1 calc R . .
H11D H 0.6401 0.0773 0.2078 0.057 Uiso 1 1 calc R . .
C112 C 0.6261(5) 0.1487(4) 0.1493(4) 0.049(2) Uani 1 1 d . . .
H11E H 0.6751 0.1434 0.1302 0.059 Uiso 1 1 calc R . .
H11F H 0.5857 0.1626 0.1158 0.059 Uiso 1 1 calc R . .
C113 C 0.3216(5) 0.2191(4) 0.3433(5) 0.047(2) Uani 1 1 d . . .
H11G H 0.2889 0.2276 0.3773 0.057 Uiso 1 1 calc R . .
H11H H 0.2898 0.1958 0.3108 0.057 Uiso 1 1 calc R . .
C114 C 0.3426(5) 0.2750(3) 0.3140(5) 0.049(2) Uani 1 1 d . . .
H11I H 0.2944 0.2965 0.2986 0.058 Uiso 1 1 calc R . .
H11J H 0.3739 0.2990 0.3460 0.058 Uiso 1 1 calc R . .
C115 C 0.3930(4) 0.3137(3) 0.2249(4) 0.041(2) Uani 1 1 d . . .
H11K H 0.4209 0.3445 0.2507 0.049 Uiso 1 1 calc R . .
H11L H 0.3405 0.3281 0.2084 0.049 Uiso 1 1 calc R . .
C116 C 0.4371(4) 0.2980(3) 0.1714(4) 0.037(2) Uani 1 1 d . . .
H11M H 0.4112 0.2652 0.1476 0.045 Uiso 1 1 calc R . .
H11N H 0.4377 0.3312 0.1422 0.045 Uiso 1 1 calc R . .
C117 C 0.5588(5) 0.2718(3) 0.1438(4) 0.040(2) Uani 1 1 d . . .
H11O H 0.5637 0.3077 0.1195 0.048 Uiso 1 1 calc R . .
H11P H 0.5317 0.2427 0.1150 0.048 Uiso 1 1 calc R . .
C118 C 0.6393(5) 0.2499(4) 0.1694(4) 0.046(2) Uani 1 1 d . . .
H11Q H 0.6720 0.2481 0.1343 0.056 Uiso 1 1 calc R . .
H11R H 0.6638 0.2778 0.2009 0.056 Uiso 1 1 calc R . .
K2 K 0.81415(8) 0.99649(6) 0.50156(7) 0.0213(3) Uani 1 1 d . . .
N21 N 0.7403(3) 0.9966(2) 0.3674(3) 0.0266(14) Uani 1 1 d . . .
N22 N 0.8927(3) 0.9845(2) 0.6360(3) 0.0238(13) Uani 1 1 d . . .
O21 O 0.8754(3) 1.07048(19) 0.4168(2) 0.0258(11) Uani 1 1 d . . .
O22 O 0.9311(2) 1.07501(18) 0.5475(2) 0.0235(11) Uani 1 1 d . . .
O23 O 0.8246(3) 0.89180(19) 0.4200(2) 0.0249(11) Uani 1 1 d . . .
O24 O 0.8517(3) 0.89154(18) 0.5506(2) 0.0241(11) Uani 1 1 d . . .
O25 O 0.6594(3) 1.0336(2) 0.4740(2) 0.0295(12) Uani 1 1 d . . .
O26 O 0.7274(3) 1.01545(19) 0.6008(2) 0.0288(12) Uani 1 1 d . . .
C201 C 0.7942(4) 1.0276(3) 0.3307(4) 0.0328(18) Uani 1 1 d . . .
H20A H 0.7666 1.0359 0.2882 0.039 Uiso 1 1 calc R . .
H20B H 0.8385 1.0018 0.3250 0.039 Uiso 1 1 calc R . .
C202 C 0.8263(4) 1.0833(3) 0.3592(4) 0.0327(18) Uani 1 1 d . . .
H20C H 0.8569 1.1033 0.3292 0.039 Uiso 1 1 calc R . .
H20D H 0.7830 1.1089 0.3680 0.039 Uiso 1 1 calc R . .
C203 C 0.9042(4) 1.1219(3) 0.4484(4) 0.0323(18) Uani 1 1 d . . .
H20E H 0.8608 1.1425 0.4652 0.039 Uiso 1 1 calc R . .
H20F H 0.9263 1.1478 0.4181 0.039 Uiso 1 1 calc R . .
C204 C 0.9647(4) 1.1073(3) 0.5005(3) 0.0302(18) Uani 1 1 d . . .
H20G H 1.0062 1.0843 0.4841 0.036 Uiso 1 1 calc R . .
H20H H 0.9886 1.1431 0.5194 0.036 Uiso 1 1 calc R . .
C205 C 0.9882(4) 1.0504(3) 0.5929(4) 0.0306(18) Uani 1 1 d . . .
H20I H 1.0293 1.0792 0.6063 0.037 Uiso 1 1 calc R . .
H20J H 1.0130 1.0170 0.5744 0.037 Uiso 1 1 calc R . .
C206 C 0.9496(4) 1.0313(3) 0.6491(4) 0.0328(18) Uani 1 1 d . . .
H20K H 0.9905 1.0186 0.6828 0.039 Uiso 1 1 calc R . .
H20L H 0.9228 1.0649 0.6655 0.039 Uiso 1 1 calc R . .
C207 C 0.7265(4) 0.9375(3) 0.3431(4) 0.0317(18) Uani 1 1 d . . .
H20M H 0.7112 0.9395 0.2968 0.038 Uiso 1 1 calc R . .
H20N H 0.6820 0.9208 0.3622 0.038 Uiso 1 1 calc R . .
C208 C 0.7943(4) 0.8981(3) 0.3556(3) 0.0299(17) Uani 1 1 d . . .
H20O H 0.7788 0.8595 0.3386 0.036 Uiso 1 1 calc R . .
H20P H 0.8366 0.9123 0.3321 0.036 Uiso 1 1 calc R . .
C209 C 0.7766(4) 0.8589(3) 0.4568(4) 0.0340(19) Uani 1 1 d . . .
H20Q H 0.7564 0.8245 0.4327 0.041 Uiso 1 1 calc R . .
H20R H 0.7316 0.8825 0.4662 0.041 Uiso 1 1 calc R . .
C210 C 0.8237(4) 0.8408(3) 0.5171(4) 0.0307(18) Uani 1 1 d . . .
H21A H 0.7910 0.8179 0.5430 0.037 Uiso 1 1 calc R . .
H21B H 0.8682 0.8166 0.5078 0.037 Uiso 1 1 calc R . .
C211 C 0.8848(4) 0.8791(3) 0.6149(3) 0.0259(16) Uani 1 1 d . . .
H21C H 0.9176 0.8440 0.6156 0.031 Uiso 1 1 calc R . .
H21D H 0.8423 0.8719 0.6413 0.031 Uiso 1 1 calc R . .
C212 C 0.9326(4) 0.9283(3) 0.6409(3) 0.0292(17) Uani 1 1 d . . .
H21E H 0.9503 0.9205 0.6861 0.035 Uiso 1 1 calc R . .
H21F H 0.9796 0.9307 0.6186 0.035 Uiso 1 1 calc R . .
C213 C 0.6639(4) 1.0275(3) 0.3633(4) 0.0321(18) Uani 1 1 d . . .
H21G H 0.6737 1.0696 0.3633 0.039 Uiso 1 1 calc R . .
H21H H 0.6328 1.0176 0.3226 0.039 Uiso 1 1 calc R . .
C214 C 0.6176(4) 1.0137(3) 0.4154(4) 0.0357(19) Uani 1 1 d . . .
H21I H 0.5660 1.0329 0.4080 0.043 Uiso 1 1 calc R . .
H21J H 0.6090 0.9716 0.4173 0.043 Uiso 1 1 calc R . .
C215 C 0.6150(4) 1.0283(3) 0.5265(4) 0.0356(19) Uani 1 1 d . . .
H21K H 0.6019 0.9873 0.5329 0.043 Uiso 1 1 calc R . .
H21L H 0.5656 1.0502 0.5178 0.043 Uiso 1 1 calc R . .
C216 C 0.6615(4) 1.0513(4) 0.5843(4) 0.040(2) Uani 1 1 d . . .
H21M H 0.6789 1.0911 0.5765 0.049 Uiso 1 1 calc R . .
H21N H 0.6290 1.0524 0.6195 0.049 Uiso 1 1 calc R . .
C217 C 0.7722(4) 1.0338(3) 0.6590(4) 0.0317(18) Uani 1 1 d . . .
H21O H 0.7375 1.0388 0.6924 0.038 Uiso 1 1 calc R . .
H21P H 0.7979 1.0711 0.6526 0.038 Uiso 1 1 calc R . .
C218 C 0.8318(4) 0.9889(3) 0.6781(3) 0.0312(18) Uani 1 1 d . . .
H21Q H 0.8568 0.9976 0.7214 0.037 Uiso 1 1 calc R . .
H21R H 0.8054 0.9511 0.6795 0.037 Uiso 1 1 calc R . .
K3 K 0.68864(9) 0.49051(7) 0.46685(8) 0.0291(4) Uani 1 1 d . . .
N31 N 0.6024(5) 0.4160(4) 0.3672(4) 0.057(2) Uani 1 1 d . . .
N32 N 0.7760(5) 0.5655(5) 0.5659(4) 0.076(3) Uani 1 1 d . . .
O31 O 0.7719(4) 0.4213(3) 0.3903(4) 0.068(2) Uani 1 1 d . . .
O32 O 0.8476(3) 0.4724(3) 0.5029(3) 0.0613(19) Uani 1 1 d . . .
O33 O 0.6009(3) 0.5430(2) 0.3645(3) 0.0441(14) Uani 1 1 d . . .
O34 O 0.7105(3) 0.6085(2) 0.4442(3) 0.0468(15) Uani 1 1 d . . .
O35 O 0.5810(4) 0.4087(2) 0.4990(3) 0.0559(18) Uani 1 1 d . . .
O36 O 0.6388(4) 0.4946(3) 0.5890(3) 0.0607(18) Uani 1 1 d . . .
C301 C 0.6581(7) 0.3955(5) 0.3247(5) 0.081(4) Uani 1 1 d . . .
H30A H 0.6339 0.3630 0.2992 0.097 Uiso 1 1 calc R . .
H30B H 0.6674 0.4270 0.2952 0.097 Uiso 1 1 calc R . .
C302 C 0.7337(7) 0.3763(6) 0.3568(7) 0.102(5) Uani 1 1 d . . .
H30C H 0.7255 0.3443 0.3862 0.122 Uiso 1 1 calc R . .
H30D H 0.7664 0.3616 0.3252 0.122 Uiso 1 1 calc R . .
C303 C 0.8476(7) 0.4030(6) 0.4241(7) 0.092(4) Uani 1 1 d . . .
H30E H 0.8388 0.3727 0.4553 0.110 Uiso 1 1 calc R . .
H30F H 0.8803 0.3863 0.3936 0.110 Uiso 1 1 calc R . .
C304 C 0.8888(7) 0.4518(5) 0.4570(7) 0.092(4) Uani 1 1 d . . .
H30G H 0.9412 0.4392 0.4762 0.111 Uiso 1 1 calc R . .
H30H H 0.8958 0.4828 0.4262 0.111 Uiso 1 1 calc R . .
C305 C 0.8905(6) 0.5121(6) 0.5408(7) 0.094(4) Uani 1 1 d . . .
H30I H 0.9055 0.5442 0.5141 0.113 Uiso 1 1 calc R . .
H30J H 0.9390 0.4934 0.5605 0.113 Uiso 1 1 calc R . .
C306 C 0.8475(7) 0.5362(7) 0.5918(6) 0.101(5) Uani 1 1 d . . .
H30K H 0.8345 0.5045 0.6199 0.122 Uiso 1 1 calc R . .
H30L H 0.8817 0.5638 0.6176 0.122 Uiso 1 1 calc R . .
C307 C 0.5401(6) 0.4510(5) 0.3355(4) 0.068(3) Uani 1 1 d . . .
H30M H 0.5006 0.4574 0.3648 0.082 Uiso 1 1 calc R . .
H30N H 0.5146 0.4292 0.2987 0.082 Uiso 1 1 calc R . .
C308 C 0.5653(6) 0.5099(6) 0.3122(4) 0.077(4) Uani 1 1 d . . .
H30O H 0.6029 0.5045 0.2810 0.093 Uiso 1 1 calc R . .
H30P H 0.5193 0.5308 0.2911 0.093 Uiso 1 1 calc R . .
C309 C 0.6356(6) 0.5938(4) 0.3446(5) 0.062(3) Uani 1 1 d . . .
H30Q H 0.5995 0.6131 0.3114 0.075 Uiso 1 1 calc R . .
H30R H 0.6842 0.5842 0.3266 0.075 Uiso 1 1 calc R . .
C310 C 0.6534(5) 0.6333(4) 0.3998(6) 0.062(3) Uani 1 1 d . . .
H31A H 0.6724 0.6708 0.3854 0.074 Uiso 1 1 calc R . .
H31B H 0.6053 0.6405 0.4198 0.074 Uiso 1 1 calc R . .
C311 C 0.7283(7) 0.6450(5) 0.4955(6) 0.084(4) Uani 1 1 d . . .
H31C H 0.6824 0.6485 0.5191 0.100 Uiso 1 1 calc R . .
H31D H 0.7412 0.6838 0.4805 0.100 Uiso 1 1 calc R . .
C312 C 0.7953(7) 0.6218(6) 0.5377(6) 0.090(4) Uani 1 1 d . . .
H31E H 0.8107 0.6499 0.5719 0.109 Uiso 1 1 calc R . .
H31F H 0.8402 0.6166 0.5133 0.109 Uiso 1 1 calc R . .
C313 C 0.5669(6) 0.3672(4) 0.3981(6) 0.072(3) Uani 1 1 d . . .
H31G H 0.6082 0.3387 0.4118 0.086 Uiso 1 1 calc R . .
H31H H 0.5283 0.3482 0.3667 0.086 Uiso 1 1 calc R . .
C314 C 0.5270(6) 0.3839(4) 0.4544(6) 0.072(3) Uani 1 1 d . . .
H31I H 0.4844 0.4116 0.4414 0.087 Uiso 1 1 calc R . .
H31J H 0.5041 0.3494 0.4723 0.087 Uiso 1 1 calc R . .
C315 C 0.5490(6) 0.4190(4) 0.5578(6) 0.069(3) Uani 1 1 d . . .
H31K H 0.5279 0.3826 0.5731 0.083 Uiso 1 1 calc R . .
H31L H 0.5058 0.4472 0.5508 0.083 Uiso 1 1 calc R . .
C316 C 0.6124(7) 0.4421(5) 0.6068(6) 0.080(4) Uani 1 1 d . . .
H31M H 0.5914 0.4460 0.6479 0.096 Uiso 1 1 calc R . .
H31N H 0.6564 0.4145 0.6124 0.096 Uiso 1 1 calc R . .
C317 C 0.6923(6) 0.5212(6) 0.6389(5) 0.091(4) Uani 1 1 d . . .
H31O H 0.7336 0.4933 0.6544 0.110 Uiso 1 1 calc R . .
H31P H 0.6636 0.5318 0.6747 0.110 Uiso 1 1 calc R . .
C318 C 0.7283(7) 0.5734(6) 0.6147(5) 0.092(4) Uani 1 1 d . . .
H31Q H 0.6859 0.6004 0.5992 0.111 Uiso 1 1 calc R . .
H31R H 0.7601 0.5923 0.6507 0.111 Uiso 1 1 calc R . .
N1A N 0.2000(6) 0.2001(4) 0.0375(4) 0.083(3) Uani 1 1 d . . .
H1A1 H 0.1819 0.2286 0.0102 0.124 Uiso 0.67 1 calc PR . .
H1A2 H 0.1735 0.2009 0.0720 0.124 Uiso 0.67 1 calc PR . .
H1A3 H 0.1929 0.1653 0.0180 0.124 Uiso 0.67 1 calc PR . .
C1A C 0.2793(6) 0.2087(5) 0.0566(5) 0.064(3) Uani 1 1 d . . .
H1A4 H 0.2867 0.2469 0.0771 0.077 Uiso 1 1 calc R . .
H1A5 H 0.3075 0.2089 0.0188 0.077 Uiso 1 1 calc R . .
C2A C 0.3147(6) 0.1623(4) 0.1026(5) 0.063(3) Uani 1 1 d . . .
H2A1 H 0.3022 0.1239 0.0836 0.075 Uiso 1 1 calc R . .
H2A2 H 0.3722 0.1666 0.1078 0.075 Uiso 1 1 calc R . .
N2A N 0.2878(4) 0.1638(3) 0.1652(4) 0.055(2) Uani 1 1 d . . .
H2A3 H 0.3115 0.1352 0.1897 0.082 Uiso 0.67 1 calc PR . .
H2A4 H 0.2352 0.1587 0.1612 0.082 Uiso 0.67 1 calc PR . .
H2A5 H 0.3000 0.1986 0.1837 0.082 Uiso 0.67 1 calc PR . .
N1 N 1.0468(19) 0.7312(15) 0.5727(17) 0.46(2) Uani 1 1 d D . .
H1A H 1.0534 0.7694 0.5631 0.551 Uiso 1 1 calc R . .
H1B H 1.0917 0.7107 0.5688 0.551 Uiso 1 1 calc R . .
C1 C 0.9834(19) 0.7079(18) 0.540(2) 0.46(2) Uani 1 1 d D . .
H1C H 0.9488 0.7012 0.5733 0.551 Uiso 1 1 calc R . .
H1D H 0.9599 0.7409 0.5153 0.551 Uiso 1 1 calc R . .
C2 C 0.9675(17) 0.6642(17) 0.5020(18) 0.46(2) Uani 1 1 d D . .
H2A H 0.9200 0.6741 0.4732 0.551 Uiso 1 1 calc R . .
H2B H 0.9541 0.6310 0.5278 0.551 Uiso 1 1 calc R . .
N2 N 1.0298(19) 0.6440(14) 0.4611(14) 0.46(2) Uani 1 1 d D . .
H2C H 1.0074 0.6203 0.4299 0.689 Uiso 0.67 1 calc PR . .
H2D H 1.0680 0.6244 0.4856 0.689 Uiso 0.67 1 calc PR . .
H2E H 1.0510 0.6751 0.4435 0.689 Uiso 0.67 1 calc PR . .
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
Ni1 Ge2A 2.090(9) . ?
Ni1 Ge1A 2.175(13) . ?
Ni1 Ge3A 2.198(7) . ?
Ni1 Ge6A 2.303(10) . ?
Ni1 Ge1 2.377(3) . ?
Ni1 Ge8A 2.379(11) . ?
Ni1 Ge3 2.379(3) . ?
Ni1 Ge2 2.385(3) . ?
Ni1 Ge9 2.386(3) . ?
Ni1 Ge5A 2.410(19) . ?
Ni1 Ge7 2.417(4) . ?
Ni1 Ge4A 2.418(16) . ?
Ni1 Ge5 2.423(6) . ?
Ni1 Ge8 2.425(3) . ?
Ni1 Ge4 2.427(5) . ?
Ni1 Ge7A 2.427(17) . ?
Ni1 Ge6 2.435(3) . ?
Ni1 Ge9A 2.499(12) . ?
Ni1 Ni2 2.5018(16) . ?
Ni2 Ge3A 1.743(8) . ?
Ni2 Ge2A 1.908(11) . ?
Ni2 N1 2.08(4) . ?
Ni2 Ge1A 2.215(13) . ?
Ni2 Ge2 2.316(2) . ?
Ni2 Ge3 2.340(2) . ?
Ni2 Ge1 2.365(3) . ?
Ge1 Ge6A 2.433(13) . ?
Ge1 Ge4 2.660(6) . ?
Ge1 Ge6 2.667(3) . ?
Ge1 Ge4A 2.855(18) . ?
Ge1 Ge7A 2.875(17) . ?
Ge1 Ge3A 3.029(7) . ?
Ge1 Ge7 3.052(5) . ?
Ge1 Ge2A 3.210(11) . ?
Ge1 Ge3 3.491(3) . ?
Ge1 Ge2 3.502(4) . ?
Ge2 Ge4A 2.600(15) . ?
Ge2 Ge4 2.633(4) . ?
Ge2 Ge5 2.660(6) . ?
Ge2 Ge5A 2.965(17) . ?
Ge2 Ge3A 3.055(8) . ?
Ge2 Ge1A 3.195(13) . ?
Ge2 Ge8A 3.215(12) . ?
Ge2 Ge8 3.220(4) . ?
Ge2 Ge3 3.405(3) . ?
Ge3 Ge3A 0.608(6) . ?
Ge3 Ge5A 2.423(18) . ?
Ge3 Ge5 2.641(5) . ?
Ge3 Ge6 2.644(3) . ?
Ge3 Ge6A 2.699(11) . ?
Ge3 Ge2A 2.955(8) . ?
Ge3 Ge9 3.250(4) . ?
Ge3 Ge9A 3.405(13) . ?
Ge3 Ge1A 3.425(13) . ?
Ge4 Ge1A 2.381(14) . ?
Ge4 Ge7A 2.658(19) . ?
Ge4 Ge8 2.693(6) . ?
Ge4 Ge2A 2.705(11) . ?
Ge4 Ge7 2.748(7) . ?
Ge4 Ge8A 2.818(13) . ?
Ge4 Ge3A 4.263(8) . ?
Ge6 Ge3A 2.660(7) . ?
Ge6 Ge9A 2.666(13) . ?
Ge6 Ge7A 2.741(19) . ?
Ge6 Ge9 2.750(3) . ?
Ge6 Ge7 2.769(6) . ?
Ge6 Ge1A 2.777(14) . ?
Ge6 Ge2A 4.254(9) . ?
Ge5 Ge2A 2.506(12) . ?
Ge5 Ge8A 2.626(13) . ?
Ge5 Ge9 2.711(6) . ?
Ge5 Ge8 2.782(6) . ?
Ge5 Ge3A 2.818(9) . ?
Ge5 Ge1A 4.441(14) . ?
Ge8 Ge4A 2.484(17) . ?
Ge8 Ge9 2.620(3) . ?
Ge8 Ge7 2.700(5) . ?
Ge8 Ge9A 2.737(13) . ?
Ge8 Ge7A 2.843(17) . ?
Ge8 Ge5A 2.923(18) . ?
Ge8 Ge2A 3.279(11) . ?
Ge8 Ge1A 4.124(13) . ?
Ge7 Ge9A 2.554(12) . ?
Ge7 Ge6A 2.602(12) . ?
Ge7 Ge9 2.685(5) . ?
Ge7 Ge4A 2.734(18) . ?
Ge7 Ge8A 2.745(13) . ?
Ge7 Ge1A 2.992(14) . ?
Ge7 Ge2A 4.261(11) . ?
Ge9 Ge5A 2.447(18) . ?
Ge9 Ge8A 2.479(13) . ?
Ge9 Ge6A 2.794(13) . ?
Ge9 Ge7A 2.866(16) . ?
Ge9 Ge3A 3.523(8) . ?
Ge9 Ge2A 4.139(10) . ?
Ge1A Ge6A 2.543(19) . ?
Ge1A Ge4A 2.57(2) . ?
Ge1A Ge7A 2.82(2) . ?
Ge1A Ge2A 2.918(17) . ?
Ge1A Ge3A 2.953(15) . ?
Ge2A Ge3A 2.587(11) . ?
Ge2A Ge4A 2.695(18) . ?
Ge2A Ge5A 2.76(2) . ?
Ge2A Ge8A 3.258(16) . ?
Ge3A Ge6A 2.663(13) . ?
Ge3A Ge5A 2.68(2) . ?
Ge3A N1 3.20(4) . ?
Ge4A Ge8A 2.62(2) . ?
Ge4A Ge7A 2.66(3) . ?
Ge6A Ge7A 2.56(2) . ?
Ge6A Ge9A 2.712(19) . ?
Ge5A Ge9A 2.73(2) . ?
Ge5A Ge8A 2.76(2) . ?
Ge8A Ge9A 2.608(17) . ?
Ge8A Ge7A 2.90(2) . ?
Ge7A Ge9A 2.74(2) . ?
K1 O13 2.789(5) . ?
K1 O11 2.813(5) . ?
K1 O15 2.825(5) . ?
K1 O14 2.848(6) . ?
K1 O12 2.872(5) . ?
K1 O16 2.928(5) . ?
K1 N11 2.973(6) . ?
K1 N12 2.995(6) . ?
N11 C101 1.463(11) . ?
N11 C113 1.464(10) . ?
N11 C107 1.483(10) . ?
N12 C112 1.466(11) . ?
N12 C118 1.474(10) . ?
N12 C106 1.481(10) . ?
O11 C102 1.417(9) . ?
O11 C103 1.428(9) . ?
O12 C105 1.432(9) . ?
O12 C104 1.434(9) . ?
O13 C108 1.420(10) . ?
O13 C109 1.432(10) . ?
O14 C110 1.414(9) . ?
O14 C111 1.422(9) . ?
O15 C115 1.417(8) . ?
O15 C114 1.420(9) . ?
O16 C116 1.419(9) . ?
O16 C117 1.422(9) . ?
C101 C102 1.503(12) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C102 H10C 0.9900 . ?
C102 H10D 0.9900 . ?
C103 C104 1.479(11) . ?
C103 H10E 0.9900 . ?
C103 H10F 0.9900 . ?
C104 H10G 0.9900 . ?
C104 H10H 0.9900 . ?
C105 C106 1.500(12) . ?
C105 Ge3 4.085(8) 3_766 ?
C105 Ge3A 4.095(10) 3_766 ?
C105 H10I 0.9900 . ?
C105 H10J 0.9900 . ?
C106 Ge3 4.137(8) 3_766 ?
C106 H10K 0.9900 . ?
C106 H10L 0.9900 . ?
C107 C108 1.479(13) . ?
C107 H10M 0.9900 . ?
C107 H10N 0.9900 . ?
C108 H10O 0.9900 . ?
C108 H10P 0.9900 . ?
C109 C110 1.490(12) . ?
C109 H10Q 0.9900 . ?
C109 H10R 0.9900 . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C111 C112 1.510(11) . ?
C111 H11C 0.9900 . ?
C111 H11D 0.9900 . ?
C112 H11E 0.9900 . ?
C112 H11F 0.9900 . ?
C113 C114 1.502(11) . ?
C113 Ge2 3.733(8) 3_666 ?
C113 Ge2A 4.104(13) 3_666 ?
C113 H11G 0.9900 . ?
C113 H11H 0.9900 . ?
C114 Ge2 3.824(8) 3_666 ?
C114 Ge2A 4.266(12) 3_666 ?
C114 H11I 0.9900 . ?
C114 H11J 0.9900 . ?
C115 C116 1.490(11) . ?
C115 H11K 0.9900 . ?
C115 H11L 0.9900 . ?
C116 H11M 0.9900 . ?
C116 H11N 0.9900 . ?
C117 C118 1.517(11) . ?
C117 H11O 0.9900 . ?
C117 H11P 0.9900 . ?
C118 H11Q 0.9900 . ?
C118 H11R 0.9900 . ?
K2 O24 2.696(5) . ?
K2 O26 2.769(5) . ?
K2 O21 2.789(5) . ?
K2 O25 2.800(5) . ?
K2 O22 2.805(5) . ?
K2 N21 2.986(6) . ?
K2 O23 3.002(5) . ?
K2 N22 3.030(6) . ?
K2 C209 3.369(7) . ?
N21 C201 1.472(9) . ?
N21 C207 1.475(9) . ?
N21 C213 1.494(8) . ?
N22 C218 1.466(8) . ?
N22 C206 1.468(9) . ?
N22 C212 1.470(8) . ?
O21 C203 1.429(8) . ?
O21 C202 1.436(8) . ?
O22 C205 1.415(8) . ?
O22 C204 1.428(8) . ?
O23 C208 1.415(8) . ?
O23 C209 1.427(8) . ?
O24 C210 1.430(8) . ?
O24 C211 1.449(8) . ?
O25 C215 1.435(8) . ?
O25 C214 1.440(9) . ?
O26 C216 1.418(8) . ?
O26 C217 1.443(9) . ?
C201 C202 1.503(10) . ?
C201 H20A 0.9900 . ?
C201 H20B 0.9900 . ?
C202 H20C 0.9900 . ?
C202 H20D 0.9900 . ?
C203 C204 1.469(10) . ?
C203 H20E 0.9900 . ?
C203 H20F 0.9900 . ?
C204 H20G 0.9900 . ?
C204 H20H 0.9900 . ?
C205 C206 1.504(10) . ?
C205 H20I 0.9900 . ?
C205 H20J 0.9900 . ?
C206 H20K 0.9900 . ?
C206 H20L 0.9900 . ?
C207 C208 1.484(10) . ?
C207 Ge1 4.111(8) 4_575 ?
C207 H20M 0.9900 . ?
C207 H20N 0.9900 . ?
C208 H20O 0.9900 . ?
C208 H20P 0.9900 . ?
C209 C210 1.495(11) . ?
C209 H20Q 0.9900 . ?
C209 H20R 0.9900 . ?
C210 H21A 0.9900 . ?
C210 H21B 0.9900 . ?
C211 C212 1.475(10) . ?
C211 H21C 0.9900 . ?
C211 H21D 0.9900 . ?
C212 H21E 0.9900 . ?
C212 H21F 0.9900 . ?
C213 C214 1.477(10) . ?
C213 H21G 0.9900 . ?
C213 H21H 0.9900 . ?
C214 H21I 0.9900 . ?
C214 H21J 0.9900 . ?
C215 C216 1.485(11) . ?
C215 H21K 0.9900 . ?
C215 H21L 0.9900 . ?
C216 H21M 0.9900 . ?
C216 H21N 0.9900 . ?
C217 C218 1.486(10) . ?
C217 H21O 0.9900 . ?
C217 H21P 0.9900 . ?
C218 H21Q 0.9900 . ?
C218 H21R 0.9900 . ?
K3 O33 2.780(6) . ?
K3 O32 2.789(6) . ?
K3 O35 2.796(6) . ?
K3 O31 2.804(6) . ?
K3 O34 2.810(5) . ?
K3 O36 2.839(6) . ?
K3 N31 2.990(8) . ?
K3 N32 2.996(9) . ?
N31 C307 1.448(13) . ?
N31 C301 1.477(12) . ?
N31 C313 1.478(12) . ?
N32 C318 1.414(13) . ?
N32 C306 1.459(13) . ?
N32 C312 1.492(15) . ?
O31 C302 1.384(13) . ?
O31 C303 1.477(13) . ?
O32 C304 1.363(13) . ?
O32 C305 1.378(12) . ?
O33 C309 1.410(10) . ?
O33 C308 1.430(11) . ?
O34 C311 1.387(12) . ?
O34 C310 1.404(11) . ?
O35 C314 1.374(13) . ?
O35 C315 1.448(11) . ?
O36 C316 1.369(12) . ?
O36 C317 1.457(12) . ?
C301 C302 1.467(16) . ?
C301 H30A 0.9900 . ?
C301 H30B 0.9900 . ?
C302 H30C 0.9900 . ?
C302 H30D 0.9900 . ?
C303 C304 1.469(16) . ?
C303 Ge1 3.918(12) 3_766 ?
C303 Ge1A 4.080(17) 3_766 ?
C303 H30E 0.9900 . ?
C303 H30F 0.9900 . ?
C304 H30G 0.9900 . ?
C304 H30H 0.9900 . ?
C305 C306 1.495(15) . ?
C305 H30I 0.9900 . ?
C305 H30J 0.9900 . ?
C306 H30K 0.9900 . ?
C306 H30L 0.9900 . ?
C307 C308 1.533(15) . ?
C307 H30M 0.9900 . ?
C307 H30N 0.9900 . ?
C308 H30O 0.9900 . ?
C308 H30P 0.9900 . ?
C309 C310 1.493(14) . ?
C309 Ge3 3.769(9) 4_575 ?
C309 H30Q 0.9900 . ?
C309 H30R 0.9900 . ?
C310 Ge3 4.171(11) 4_575 ?
C310 H31A 0.9900 . ?
C310 H31B 0.9900 . ?
C311 C312 1.477(16) . ?
C311 H31C 0.9900 . ?
C311 H31D 0.9900 . ?
C312 H31E 0.9900 . ?
C312 H31F 0.9900 . ?
C313 C314 1.502(14) . ?
C313 H31G 0.9900 . ?
C313 H31H 0.9900 . ?
C314 H31I 0.9900 . ?
C314 H31J 0.9900 . ?
C315 C316 1.516(16) . ?
C315 H31K 0.9900 . ?
C315 H31L 0.9900 . ?
C316 H31M 0.9900 . ?
C316 H31N 0.9900 . ?
C317 C318 1.479(16) . ?
C317 H31O 0.9900 . ?
C317 H31P 0.9900 . ?
C318 H31Q 0.9900 . ?
C318 H31R 0.9900 . ?
N1A C1A 1.393(12) . ?
N1A H1A1 0.9100 . ?
N1A H1A2 0.9100 . ?
N1A H1A3 0.9100 . ?
C1A C2A 1.533(13) . ?
C1A H1A4 0.9900 . ?
C1A H1A5 0.9900 . ?
C2A N2A 1.464(11) . ?
C2A H2A1 0.9900 . ?
C2A H2A2 0.9900 . ?
N2A H2A3 0.9100 . ?
N2A H2A4 0.9100 . ?
N2A H2A5 0.9100 . ?
N1 C1 1.335(19) . ?
N1 H1A 0.9200 . ?
N1 H1B 0.9200 . ?
C1 C2 1.308(18) . ?
C1 H1C 0.9900 . ?
C1 H1D 0.9900 . ?
C2 N2 1.537(18) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
N2 H2C 0.9100 . ?
N2 H2D 0.9100 . ?
N2 H2E 0.9100 . ?
