#------------------------------------------------------------------------------
#$Date: 2022-09-15 02:29:21 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277856 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/12/4101218.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_4101218
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja058652g
_journal_year                    2006
_chemical_formula_moiety         '2(C18 H36 K N2 O6), C Ge9 Ni2 O, C7 H8'
_chemical_formula_sum            'C44 H80 Ge9 K2 N4 Ni2 O13'
_chemical_formula_weight         1722.05
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   11.9064(15)
_cell_length_b                   11.9064(15)
_cell_length_c                   25.724(7)
_cell_measurement_temperature    100(2)
_cell_volume                     3158.1(10)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.811
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
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_database_code               4101218
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -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 1.0000 1.0000 0.23948(11) 0.0294(11) Uani 0.50 3 d SP . .
Ni2 Ni 1.0000 1.0000 0.14820(11) 0.0464(8) Uani 0.50 3 d SP . .
Ge1 Ge 0.91297(14) 0.76806(11) 0.2500 0.0542(4) Uani 1 2 d S . .
Ge2 Ge 0.8525(2) 0.9068(3) 0.18618(11) 0.0376(6) Uani 0.50 1 d P . .
Ge3 Ge 0.8037(3) 0.8751(3) 0.19612(12) 0.0514(8) Uani 0.50 1 d P . .
C1 C 1.0000 1.0000 0.0816(8) 0.034(5) Uani 0.50 3 d SP . .
O1 O 1.0000 1.0000 0.0365(6) 0.059(5) Uani 0.50 3 d SP . .
K1 K 0.6667 0.3333 0.03212(8) 0.0231(5) Uani 1 3 d S . .
N11 N 0.6667 0.3333 0.1457(4) 0.040(2) Uani 1 3 d S . .
N12 N 0.6667 0.3333 -0.0824(4) 0.031(2) Uani 1 3 d S . .
O11 O 0.8826(4) 0.5359(4) 0.08487(17) 0.0428(12) Uani 1 1 d . . .
O12 O 0.8325(4) 0.5638(4) -0.01977(18) 0.0316(10) Uani 1 1 d . . .
C11 C 0.6203(11) 0.2017(9) 0.1623(3) 0.071(3) Uani 1 1 d . . .
H5A H 0.6358 0.2043 0.2002 0.085 Uiso 1 1 calc R . .
H5B H 0.5252 0.1538 0.1573 0.085 Uiso 1 1 calc R . .
C12 C 0.8741(9) 0.5427(10) 0.1399(3) 0.076(3) Uani 1 1 d . . .
H6A H 0.9624 0.5846 0.1550 0.092 Uiso 1 1 calc R . .
H6B H 0.8354 0.5971 0.1485 0.092 Uiso 1 1 calc R . .
C13 C 0.9198(6) 0.6576(7) 0.0626(3) 0.0427(18) Uani 1 1 d . . .
H1A H 0.9976 0.7259 0.0805 0.051 Uiso 1 1 calc R . .
H1B H 0.8489 0.6776 0.0666 0.051 Uiso 1 1 calc R . .
C14 C 0.9484(6) 0.6554(6) 0.0068(3) 0.0410(17) Uani 1 1 d . . .
H3A H 0.9817 0.7428 -0.0084 0.049 Uiso 1 1 calc R . .
H3B H 1.0159 0.6306 0.0026 0.049 Uiso 1 1 calc R . .
C15 C 0.8575(6) 0.5569(6) -0.0737(3) 0.0351(15) Uani 1 1 d . . .
H4A H 0.9176 0.5227 -0.0777 0.042 Uiso 1 1 calc R . .
H4B H 0.8989 0.6448 -0.0892 0.042 Uiso 1 1 calc R . .
C16 C 0.7374(6) 0.2678(6) -0.1013(2) 0.0340(14) Uani 1 1 d . . .
H2A H 0.8317 0.3272 -0.0966 0.041 Uiso 1 1 calc R . .
H2B H 0.7208 0.2503 -0.1389 0.041 Uiso 1 1 calc R . .
C1S C 0.610(2) 0.1966(10) 0.7500 0.19(2) Uani 1 2 d SD . .
H99 H 0.574(5) 0.1071(15) 0.7500 0.227 Uiso 0.67 2 d SPD . .
C2S C 0.533(2) 0.254(3) 0.7500 0.169(15) Uani 1 2 d SD . .
H12 H 0.4410 0.2001 0.7500 0.203 Uiso 1 2 calc SR . .
C3S C 0.546(7) 0.0363(15) 0.7500 0.33(9) Uiso 0.33 2 d SPD . .
H13A H 0.4512 -0.0053 0.7500 0.497 Uiso 0.33 2 calc SPR . .
H13B H 0.5745 0.0100 0.7811 0.497 Uiso 0.33 1 calc PR . .
H13C H 0.5745 0.0100 0.7189 0.497 Uiso 0.33 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 Ni1 0.541(6) 10_556 ?
Ni1 Ge2 2.061(3) . ?
Ni1 Ge2 2.061(3) 2_765 ?
Ni1 Ge2 2.061(3) 3_675 ?
Ni1 Ge3 2.333(3) . ?
Ni1 Ge3 2.333(3) 2_765 ?
Ni1 Ge3 2.333(3) 3_675 ?
Ni1 Ni2 2.348(4) . ?
Ni1 Ge1 2.4314(12) 2_765 ?
Ni1 Ge1 2.4314(12) . ?
Ni1 Ge1 2.4314(12) 3_675 ?
Ni1 Ge2 2.455(4) 12_676 ?
Ni2 C1 1.71(2) . ?
Ni2 Ge2 1.823(3) 3_675 ?
Ni2 Ge2 1.823(3) 2_765 ?
Ni2 Ge2 1.823(3) . ?
Ni2 Ge3 2.391(3) 3_675 ?
Ni2 Ge3 2.391(3) 2_765 ?
Ni2 Ge3 2.391(3) . ?
Ni2 Ni1 2.889(4) 10_556 ?
Ni2 Ge3 4.498(4) 12_676 ?
Ni2 Ge3 4.498(4) 11_766 ?
Ni2 Ge3 4.498(4) 10_556 ?
Ge1 Ni1 2.4314(12) 10_556 ?
Ge1 Ge3 2.626(4) . ?
Ge1 Ge3 2.626(4) 10_556 ?
Ge1 Ge3 2.668(4) 11_766 ?
Ge1 Ge3 2.668(4) 2_765 ?
Ge1 Ge2 2.671(3) . ?
Ge1 Ge2 2.671(3) 10_556 ?
Ge1 Ge2 2.689(3) 11_766 ?
Ge1 Ge2 2.689(3) 2_765 ?
Ge1 Ge2 4.282(3) 12_676 ?
Ge1 Ge2 4.282(3) 3_675 ?
Ge2 Ge3 0.571(2) . ?
Ge2 Ni1 2.455(4) 10_556 ?
Ge2 Ge2 2.665(4) 3_675 ?
Ge2 Ge2 2.665(4) 2_765 ?
Ge2 Ge1 2.689(3) 3_675 ?
Ge2 Ge3 3.070(3) 10_556 ?
Ge2 C1 3.100(19) . ?
Ge2 Ge3 3.123(5) 3_675 ?
Ge2 Ge3 3.133(5) 2_765 ?
Ge3 Ni1 2.635(4) 10_556 ?
Ge3 Ge1 2.668(4) 3_675 ?
Ge3 Ge3 2.772(6) 10_556 ?
Ge3 Ge2 3.070(3) 10_556 ?
Ge3 Ge2 3.123(5) 2_765 ?
Ge3 Ge2 3.133(5) 3_675 ?
Ge3 Ge3 3.549(5) 3_675 ?
Ge3 Ge3 3.549(5) 2_765 ?
C1 O1 1.16(3) . ?
C1 Ge2 3.100(19) 3_675 ?
C1 Ge2 3.100(19) 2_765 ?
C1 Ge3 3.589(18) 3_675 ?
C1 Ge3 3.589(18) 2_765 ?
O1 Ge2 4.147(15) 3_675 ?
O1 Ge2 4.147(15) 2_765 ?
K1 O12 2.791(4) 3_665 ?
K1 O12 2.791(4) 2_655 ?
K1 O12 2.791(4) . ?
K1 O11 2.841(4) 3_665 ?
K1 O11 2.841(4) . ?
K1 O11 2.841(4) 2_655 ?
K1 N11 2.922(9) . ?
K1 N12 2.946(9) . ?
N11 C11 1.441(9) . ?
N11 C11 1.441(9) 2_655 ?
N11 C11 1.441(9) 3_665 ?
N12 C16 1.487(7) . ?
N12 C16 1.487(7) 3_665 ?
N12 C16 1.487(7) 2_655 ?
O11 C13 1.408(9) . ?
O11 C12 1.424(9) . ?
O12 C15 1.429(8) . ?
O12 C14 1.433(7) . ?
C11 C12 1.413(13) 3_665 ?
C11 H5A 0.9900 . ?
C11 H5B 0.9900 . ?
C12 C11 1.413(13) 2_655 ?
C12 H6A 0.9900 . ?
C12 H6B 0.9900 . ?
C13 C14 1.479(11) . ?
C13 H1A 0.9900 . ?
C13 H1B 0.9900 . ?
C14 H3A 0.9900 . ?
C14 H3B 0.9900 . ?
C15 C16 1.503(9) 2_655 ?
C15 Ge3 4.097(7) 9_655 ?
C15 Ge2 4.262(7) 9_655 ?
C15 H4A 0.9900 . ?
C15 H4B 0.9900 . ?
C16 C15 1.503(9) 3_665 ?
C16 Ge3 4.236(7) 8 ?
C16 H2A 0.9900 . ?
C16 H2B 0.9900 . ?
C1S C2S 1.399(17) . ?
C1S C2S 1.41(3) 2_655 ?
C1S C3S 1.663(14) . ?
C1S H99 0.929(15) . ?
C2S C1S 1.41(3) 3_665 ?
C2S Ge3 3.763(19) 4_665 ?
C2S Ge3 3.763(19) 7_666 ?
C2S H12 0.9500 . ?
C3S Ge3 3.98(7) 5 ?
C3S Ge3 3.98(7) 8_556 ?
C3S H99 0.735(19) . ?
C3S H13A 0.9800 . ?
C3S H13B 0.9800 . ?
C3S H13C 0.9800 . ?
