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#$Date: 2016-03-21 06:35:27 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178522 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/26/4062646.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_4062646
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om034396+
_journal_year                    2004
_chemical_formula_sum            'C96 H188 K4 O24 Si12'
_chemical_formula_weight         2219.94
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 105.29(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.621(5)
_cell_length_b                   39.049(8)
_cell_length_c                   14.417(3)
_cell_measurement_temperature    200(2)
_cell_volume                     13370(5)
_diffrn_ambient_temperature      200(2)
_exptl_crystal_density_diffrn    1.103
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4062646
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
K1 K 1.04307(5) 0.62690(3) 0.49779(9) 0.0508(3) Uani 1 1 d . . .
K2 K 0.93339(5) 0.62205(3) 1.04139(9) 0.0581(4) Uani 1 1 d . . .
K3 K 0.47112(5) 0.38219(3) 0.48595(8) 0.0496(3) Uani 1 1 d . . .
K4 K 0.57446(5) 0.37489(3) -0.04900(9) 0.0546(4) Uani 1 1 d . . .
Si1 Si 1.02180(6) 0.62242(4) 0.72651(10) 0.0422(4) Uani 1 1 d . . .
Si2 Si 0.94569(6) 0.61786(4) 0.80603(11) 0.0444(4) Uani 1 1 d . . .
Si3 Si 1.07668(6) 0.66835(4) 0.80766(11) 0.0456(4) Uani 1 1 d . . .
Si4 Si 1.08254(7) 0.57966(4) 0.81156(12) 0.0548(5) Uani 1 1 d . . .
Si5 Si 0.89524(7) 0.66943(4) 0.76345(12) 0.0525(4) Uani 1 1 d . . .
Si6 Si 0.87950(7) 0.58530(5) 0.69275(13) 0.0592(5) Uani 1 1 d . . .
Si7 Si 0.46947(6) 0.36312(4) 0.24593(10) 0.0399(4) Uani 1 1 d . . .
Si8 Si 0.54719(6) 0.37259(4) 0.17220(10) 0.0407(4) Uani 1 1 d . . .
Si9 Si 0.40791(6) 0.41018(4) 0.19920(11) 0.0462(4) Uani 1 1 d . . .
Si10 Si 0.41510(7) 0.32502(5) 0.13179(13) 0.0602(5) Uani 1 1 d . . .
Si11 Si 0.61427(7) 0.33394(4) 0.26253(12) 0.0531(4) Uani 1 1 d . . .
Si12 Si 0.59122(6) 0.42099(4) 0.25740(11) 0.0431(4) Uani 1 1 d . . .
O1 O 1.12682(17) 0.57710(11) 0.5013(3) 0.0663(12) Uani 1 1 d . . .
O2 O 1.01706(17) 0.55967(10) 0.4011(3) 0.0617(11) Uani 1 1 d . . .
O3 O 0.93484(16) 0.61049(11) 0.3711(3) 0.0597(11) Uani 1 1 d . . .
O4 O 0.96853(17) 0.67988(10) 0.3989(3) 0.0610(11) Uani 1 1 d . . .
O5 O 1.07988(19) 0.69652(11) 0.4925(3) 0.0663(12) Uani 1 1 d . . .
O6 O 1.15960(16) 0.64572(12) 0.4902(3) 0.0697(12) Uani 1 1 d . . .
O7 O 0.8369(2) 0.57790(16) 1.0171(4) 0.0964(17) Uani 1 1 d . . .
O8 O 0.8224(2) 0.64580(18) 1.0692(4) 0.1061(18) Uani 1 1 d . . .
O9 O 0.9146(3) 0.69021(13) 1.1016(3) 0.0931(16) Uani 1 1 d . . .
O10 O 1.0186(3) 0.65945(16) 1.1837(5) 0.123(2) Uani 1 1 d . . .
O11 O 1.03210(19) 0.59094(13) 1.1542(3) 0.0813(14) Uani 1 1 d . . .
O12 O 0.9421(2) 0.54811(12) 1.0825(3) 0.0836(14) Uani 1 1 d . . .
O13 O 0.35785(17) 0.36097(13) 0.4678(3) 0.0773(13) Uani 1 1 d . . .
O14 O 0.38480(18) 0.42637(12) 0.5460(3) 0.0732(13) Uani 1 1 d . . .
O15 O 0.4925(2) 0.45341(11) 0.5527(3) 0.0727(13) Uani 1 1 d . . .
O16 O 0.57416(16) 0.40082(11) 0.6347(3) 0.0601(11) Uani 1 1 d . . .
O17 O 0.54547(16) 0.33360(11) 0.5884(3) 0.0646(12) Uani 1 1 d . . .
O18 O 0.44189(19) 0.30856(10) 0.5099(3) 0.0654(12) Uani 1 1 d . . .
O19 O 0.5994(2) 0.44576(12) -0.0531(3) 0.0742(13) Uani 1 1 d . . .
O20 O 0.49322(17) 0.42504(11) -0.1559(3) 0.0676(12) Uani 1 1 d . . .
O21 O 0.47085(18) 0.35457(13) -0.1801(3) 0.0718(13) Uani 1 1 d . . .
O22 O 0.5585(2) 0.30638(11) -0.1431(3) 0.0811(14) Uani 1 1 d . . .
O23 O 0.6653(2) 0.33035(15) -0.0451(3) 0.0868(15) Uani 1 1 d . . .
O24 O 0.68798(18) 0.40161(15) -0.0516(3) 0.0823(14) Uani 1 1 d . . .
C1 C 1.0562(2) 0.71183(14) 0.7469(4) 0.0623(17) Uani 1 1 d . . .
H1A H 1.0791 0.7295 0.7843 0.093 Uiso 1 1 calc R . .
H1B H 1.0172 0.7164 0.7423 0.093 Uiso 1 1 calc R . .
H1C H 1.0620 0.7114 0.6836 0.093 Uiso 1 1 calc R . .
C2 C 1.1543(2) 0.66516(17) 0.8114(5) 0.077(2) Uani 1 1 d . . .
H2A H 1.1727 0.6864 0.8341 0.115 Uiso 1 1 calc R . .
H2B H 1.1580 0.6605 0.7480 0.115 Uiso 1 1 calc R . .
H2C H 1.1713 0.6470 0.8540 0.115 Uiso 1 1 calc R . .
C3 C 1.0782(3) 0.67568(16) 0.9391(4) 0.0720(19) Uani 1 1 d . . .
H3A H 1.0943 0.6560 0.9763 0.108 Uiso 1 1 calc R . .
H3B H 1.0406 0.6792 0.9443 0.108 Uiso 1 1 calc R . .
H3C H 1.1006 0.6955 0.9627 0.108 Uiso 1 1 calc R . .
C4 C 1.1495(3) 0.57364(19) 0.7708(5) 0.091(2) Uani 1 1 d . . .
H4A H 1.1704 0.5947 0.7794 0.136 Uiso 1 1 calc R . .
H4B H 1.1397 0.5673 0.7040 0.136 Uiso 1 1 calc R . .
H4C H 1.1720 0.5559 0.8082 0.136 Uiso 1 1 calc R . .
C5 C 1.1083(3) 0.58217(16) 0.9485(4) 0.0716(19) Uani 1 1 d . . .
H5A H 1.0765 0.5836 0.9752 0.107 Uiso 1 1 calc R . .
H5B H 1.1315 0.6021 0.9666 0.107 Uiso 1 1 calc R . .
H5C H 1.1298 0.5620 0.9727 0.107 Uiso 1 1 calc R . .
C6 C 1.0478(3) 0.53577(16) 0.7913(5) 0.098(3) Uani 1 1 d . . .
H6A H 1.0747 0.5185 0.8206 0.147 Uiso 1 1 calc R . .
H6B H 1.0345 0.5314 0.7236 0.147 Uiso 1 1 calc R . .
H6C H 1.0166 0.5352 0.8197 0.147 Uiso 1 1 calc R . .
C7 C 0.8949(3) 0.69012(17) 0.6444(5) 0.086(2) Uani 1 1 d . . .
H7A H 0.8737 0.6762 0.5927 0.129 Uiso 1 1 calc R . .
H7B H 0.9329 0.6923 0.6394 0.129 Uiso 1 1 calc R . .
H7C H 0.8780 0.7124 0.6409 0.129 Uiso 1 1 calc R . .
C8 C 0.9213(3) 0.70618(16) 0.8520(5) 0.0719(19) Uani 1 1 d . . .
H8A H 0.9599 0.7111 0.8551 0.108 Uiso 1 1 calc R . .
H8B H 0.9181 0.6997 0.9146 0.108 Uiso 1 1 calc R . .
H8C H 0.8988 0.7262 0.8307 0.108 Uiso 1 1 calc R . .
C9 C 0.8175(2) 0.66650(18) 0.7589(6) 0.090(2) Uani 1 1 d . . .
H9A H 0.8018 0.6891 0.7553 0.136 Uiso 1 1 calc R . .
H9B H 0.8133 0.6553 0.8158 0.136 Uiso 1 1 calc R . .
H9C H 0.7982 0.6536 0.7033 0.136 Uiso 1 1 calc R . .
C10 C 0.8499(3) 0.6029(2) 0.5658(4) 0.088(2) Uani 1 1 d . . .
H10A H 0.8804 0.6085 0.5384 0.132 Uiso 1 1 calc R . .
H10B H 0.8283 0.6232 0.5685 0.132 Uiso 1 1 calc R . .
H10C H 0.8263 0.5860 0.5267 0.132 Uiso 1 1 calc R . .
C11 C 0.9048(3) 0.54159(18) 0.6675(6) 0.118(3) Uani 1 1 d . . .
H11A H 0.8753 0.5300 0.6212 0.177 Uiso 1 1 calc R . .
H11B H 0.9149 0.5285 0.7259 0.177 Uiso 1 1 calc R . .
H11C H 0.9371 0.5440 0.6424 0.177 Uiso 1 1 calc R . .
C12 C 0.8132(3) 0.57534(18) 0.7334(5) 0.092(2) Uani 1 1 d . . .
H12A H 0.7902 0.5593 0.6896 0.137 Uiso 1 1 calc R . .
H12B H 0.7924 0.5961 0.7341 0.137 Uiso 1 1 calc R . .
H12C H 0.8238 0.5656 0.7968 0.137 Uiso 1 1 calc R . .
C13 C 1.1119(3) 0.54284(18) 0.4670(5) 0.083(2) Uani 1 1 d . . .
H13A H 1.1363 0.5264 0.5085 0.100 Uiso 1 1 calc R . .
H13B H 1.1164 0.5403 0.4024 0.100 Uiso 1 1 calc R . .
C14 C 1.0520(3) 0.53665(16) 0.4669(5) 0.077(2) Uani 1 1 d . . .
H14A H 1.0416 0.5132 0.4481 0.092 Uiso 1 1 calc R . .
H14B H 1.0473 0.5403 0.5310 0.092 Uiso 1 1 calc R . .
C15 C 0.9585(3) 0.55186(17) 0.3827(5) 0.082(2) Uani 1 1 d . . .
H15A H 0.9475 0.5511 0.4425 0.099 Uiso 1 1 calc R . .
H15B H 0.9506 0.5298 0.3514 0.099 Uiso 1 1 calc R . .
C16 C 0.9267(3) 0.57947(19) 0.3188(5) 0.080(2) Uani 1 1 d . . .
H16A H 0.9404 0.5817 0.2618 0.097 Uiso 1 1 calc R . .
H16B H 0.8870 0.5738 0.2987 0.097 Uiso 1 1 calc R . .
C17 C 0.9019(3) 0.63804(18) 0.3209(5) 0.074(2) Uani 1 1 d . . .
H17A H 0.8623 0.6320 0.3045 0.089 Uiso 1 1 calc R . .
H17B H 0.9124 0.6427 0.2619 0.089 Uiso 1 1 calc R . .
C18 C 0.9121(3) 0.66946(19) 0.3850(5) 0.080(2) Uani 1 1 d . . .
H18A H 0.8869 0.6878 0.3551 0.097 Uiso 1 1 calc R . .
H18B H 0.9050 0.6641 0.4464 0.097 Uiso 1 1 calc R . .
C19 C 0.9813(3) 0.70832(17) 0.4653(5) 0.074(2) Uani 1 1 d . . .
C20 C 1.0370(3) 0.72181(17) 0.4562(5) 0.083(2) Uani 1 1 d . . .
H20A H 1.0348 0.7267 0.3894 0.099 Uiso 1 1 calc R . .
H20B H 1.0463 0.7429 0.4926 0.099 Uiso 1 1 calc R . .
C21 C 1.1326(3) 0.70467(18) 0.4779(5) 0.084(2) Uani 1 1 d . . .
H21A H 1.1436 0.7276 0.5017 0.100 Uiso 1 1 calc R . .
H21B H 1.1304 0.7041 0.4098 0.100 Uiso 1 1 calc R . .
C22 C 1.1755(3) 0.6791(2) 0.5305(5) 0.089(2) Uani 1 1 d . . .
H22A H 1.2125 0.6851 0.5239 0.107 Uiso 1 1 calc R . .
H22B H 1.1769 0.6791 0.5984 0.107 Uiso 1 1 calc R . .
C23 C 1.1974(3) 0.62047(19) 0.5412(5) 0.080(2) Uani 1 1 d . . .
H23A H 1.1959 0.6198 0.6077 0.096 Uiso 1 1 calc R . .
H23B H 1.2356 0.6261 0.5401 0.096 Uiso 1 1 calc R . .
C24 C 1.1813(3) 0.58616(19) 0.4950(5) 0.080(2) Uani 1 1 d . . .
H24A H 1.1820 0.5871 0.4280 0.096 Uiso 1 1 calc R . .
H24B H 1.2083 0.5690 0.5271 0.096 Uiso 1 1 calc R . .
C25 C 0.7890(4) 0.5877(3) 1.0428(6) 0.120(3) Uani 1 1 d . . .
H25A H 0.7941 0.5844 1.1113 0.144 Uiso 1 1 calc R . .
H25B H 0.7571 0.5740 1.0086 0.144 Uiso 1 1 calc R . .
C26 C 0.7779(4) 0.6260(3) 1.0166(8) 0.130(4) Uani 1 1 d . . .
H26A H 0.7738 0.6292 0.9484 0.156 Uiso 1 1 calc R . .
H26B H 0.7431 0.6331 1.0306 0.156 Uiso 1 1 calc R . .
C27 C 0.8159(3) 0.6805(3) 1.0405(6) 0.111(3) Uani 1 1 d . . .
H27A H 0.7792 0.6887 1.0435 0.134 Uiso 1 1 calc R . .
H27B H 0.8182 0.6826 0.9746 0.134 Uiso 1 1 calc R . .
C28 C 0.8614(4) 0.7018(2) 1.1057(6) 0.106(3) Uani 1 1 d . . .
H28A H 0.8568 0.7257 1.0860 0.127 Uiso 1 1 calc R . .
H28B H 0.8583 0.7003 1.1713 0.127 Uiso 1 1 calc R . .
C29 C 0.9583(4) 0.70957(18) 1.1621(5) 0.096(3) Uani 1 1 d . . .
H29A H 0.9556 0.7082 1.2279 0.115 Uiso 1 1 calc R . .
H29B H 0.9547 0.7334 1.1425 0.115 Uiso 1 1 calc R . .
C30 C 1.0148(4) 0.6959(2) 1.1563(6) 0.094(3) Uani 1 1 d . . .
H30A H 1.0186 0.6985 1.0913 0.113 Uiso 1 1 calc R . .
H30B H 1.0449 0.7087 1.1993 0.113 Uiso 1 1 calc R . .
C31 C 1.0647(4) 0.6463(3) 1.2132(7) 0.147(5) Uani 1 1 d . . .
H31A H 1.0835 0.6577 1.2727 0.176 Uiso 1 1 calc R . .
H31B H 1.0860 0.6514 1.1671 0.176 Uiso 1 1 calc R . .
C32 C 1.0690(3) 0.6098(2) 1.2313(5) 0.084(2) Uani 1 1 d . . .
H32A H 1.1076 0.6025 1.2383 0.101 Uiso 1 1 calc R . .
H32B H 1.0595 0.6049 1.2910 0.101 Uiso 1 1 calc R . .
C33 C 1.0386(3) 0.5560(2) 1.1603(5) 0.088(2) Uani 1 1 d . . .
H33A H 1.0318 0.5478 1.2198 0.105 Uiso 1 1 calc R . .
H33B H 1.0768 0.5499 1.1603 0.105 Uiso 1 1 calc R . .
C34 C 0.9988(4) 0.53996(18) 1.0784(6) 0.092(2) Uani 1 1 d . . .
H34A H 1.0051 0.5484 1.0188 0.111 Uiso 1 1 calc R . .
H34B H 1.0042 0.5153 1.0807 0.111 Uiso 1 1 calc R . .
C35 C 0.9011(4) 0.5335(2) 1.0086(6) 0.113(3) Uani 1 1 d . . .
H35A H 0.9065 0.5089 1.0085 0.136 Uiso 1 1 calc R . .
H35B H 0.9040 0.5425 0.9473 0.136 Uiso 1 1 calc R . .
C36 C 0.8454(4) 0.5414(2) 1.0220(6) 0.110(3) Uani 1 1 d . . .
H36A H 0.8165 0.5302 0.9724 0.132 Uiso 1 1 calc R . .
H36B H 0.8429 0.5329 1.0840 0.132 Uiso 1 1 calc R . .
C37 C 0.3949(3) 0.42996(18) 0.0746(4) 0.083(2) Uani 1 1 d . . .
H37A H 0.3722 0.4502 0.0711 0.125 Uiso 1 1 calc R . .
H37B H 0.3756 0.4138 0.0272 0.125 Uiso 1 1 calc R . .
H37C H 0.4302 0.4359 0.0626 0.125 Uiso 1 1 calc R . .
C38 C 0.4281(2) 0.44955(16) 0.2785(4) 0.0704(19) Uani 1 1 d . . .
H38A H 0.4630 0.4586 0.2715 0.106 Uiso 1 1 calc R . .
H38B H 0.4322 0.4433 0.3444 0.106 Uiso 1 1 calc R . .
H38C H 0.3991 0.4666 0.2596 0.106 Uiso 1 1 calc R . .
C39 C 0.3346(2) 0.39978(18) 0.2124(5) 0.080(2) Uani 1 1 d . . .
H39A H 0.3123 0.4203 0.2038 0.119 Uiso 1 1 calc R . .
H39B H 0.3377 0.3906 0.2754 0.119 Uiso 1 1 calc R . .
H39C H 0.3169 0.3832 0.1647 0.119 Uiso 1 1 calc R . .
C40 C 0.3454(3) 0.3112(2) 0.1510(6) 0.118(3) Uani 1 1 d . . .
H40A H 0.3502 0.2901 0.1866 0.176 Uiso 1 1 calc R . .
H40B H 0.3187 0.3078 0.0898 0.176 Uiso 1 1 calc R . .
H40C H 0.3318 0.3285 0.1864 0.176 Uiso 1 1 calc R . .
C41 C 0.3912(3) 0.3408(2) -0.0006(5) 0.128(4) Uani 1 1 d . . .
H41A H 0.4235 0.3435 -0.0254 0.192 Uiso 1 1 calc R . .
H41B H 0.3723 0.3625 -0.0030 0.192 Uiso 1 1 calc R . .
H41C H 0.3659 0.3244 -0.0388 0.192 Uiso 1 1 calc R . .
C42 C 0.4513(4) 0.2841(2) 0.1224(9) 0.224(8) Uani 1 1 d . . .
H42A H 0.4516 0.2700 0.1771 0.336 Uiso 1 1 calc R . .
H42B H 0.4893 0.2886 0.1206 0.336 Uiso 1 1 calc R . .
H42C H 0.4318 0.2724 0.0647 0.336 Uiso 1 1 calc R . .
C43 C 0.5930(3) 0.28719(16) 0.2430(6) 0.099(3) Uani 1 1 d . . .
H43A H 0.5876 0.2814 0.1764 0.149 Uiso 1 1 calc R . .
H43B H 0.5585 0.2835 0.2609 0.149 Uiso 1 1 calc R . .
H43C H 0.6221 0.2730 0.2818 0.149 Uiso 1 1 calc R . .
C44 C 0.6354(3) 0.33643(19) 0.3988(4) 0.083(2) Uani 1 1 d . . .
H44A H 0.6598 0.3176 0.4245 0.124 Uiso 1 1 calc R . .
H44B H 0.6023 0.3353 0.4220 0.124 Uiso 1 1 calc R . .
H44C H 0.6547 0.3576 0.4187 0.124 Uiso 1 1 calc R . .
C45 C 0.6830(2) 0.33494(16) 0.2266(5) 0.0701(19) Uani 1 1 d . . .
H45A H 0.6996 0.3573 0.2393 0.105 Uiso 1 1 calc R . .
H45B H 0.6759 0.3299 0.1593 0.105 Uiso 1 1 calc R . .
H45C H 0.7083 0.3181 0.2631 0.105 Uiso 1 1 calc R . .
C46 C 0.5811(2) 0.42869(15) 0.3817(4) 0.0574(16) Uani 1 1 d . . .
H46A H 0.5959 0.4096 0.4225 0.086 Uiso 1 1 calc R . .
H46B H 0.5417 0.4312 0.3772 0.086 Uiso 1 1 calc R . .
H46C H 0.6007 0.4492 0.4083 0.086 Uiso 1 1 calc R . .
C47 C 0.5673(2) 0.46300(15) 0.1895(4) 0.0641(17) Uani 1 1 d . . .
H47A H 0.5269 0.4640 0.1707 0.096 Uiso 1 1 calc R . .
H47B H 0.5811 0.4639 0.1332 0.096 Uiso 1 1 calc R . .
H47C H 0.5818 0.4821 0.2305 0.096 Uiso 1 1 calc R . .
C48 C 0.6714(2) 0.42361(16) 0.2803(5) 0.0686(19) Uani 1 1 d . . .
H48A H 0.6844 0.4454 0.3081 0.103 Uiso 1 1 calc R . .
H48B H 0.6813 0.4210 0.2205 0.103 Uiso 1 1 calc R . .
H48C H 0.6887 0.4057 0.3236 0.103 Uiso 1 1 calc R . .
C49 C 0.3184(3) 0.3813(2) 0.4989(6) 0.089(2) Uani 1 1 d . . .
H49A H 0.3207 0.3764 0.5658 0.107 Uiso 1 1 calc R . .
H49B H 0.2806 0.3759 0.4610 0.107 Uiso 1 1 calc R . .
C50 C 0.3306(3) 0.4186(2) 0.4876(5) 0.087(2) Uani 1 1 d . . .
H50A H 0.3287 0.4235 0.4209 0.105 Uiso 1 1 calc R . .
H50B H 0.3027 0.4326 0.5065 0.105 Uiso 1 1 calc R . .
C51 C 0.3964(3) 0.46241(19) 0.5462(5) 0.087(2) Uani 1 1 d . . .
H51A H 0.3707 0.4749 0.5744 0.105 Uiso 1 1 calc R . .
H51B H 0.3913 0.4704 0.4808 0.105 Uiso 1 1 calc R . .
C52 C 0.4560(3) 0.46859(17) 0.6035(5) 0.075(2) Uani 1 1 d . . .
H52A H 0.4632 0.4930 0.6111 0.090 Uiso 1 1 calc R . .
H52B H 0.4624 0.4584 0.6668 0.090 Uiso 1 1 calc R . .
C53 C 0.5512(3) 0.45892(18) 0.6008(5) 0.082(2) Uani 1 1 d . . .
H53A H 0.5557 0.4817 0.6287 0.098 Uiso 1 1 calc R . .
H53B H 0.5730 0.4578 0.5537 0.098 Uiso 1 1 calc R . .
C54 C 0.5739(3) 0.43339(19) 0.6777(5) 0.076(2) Uani 1 1 d . . .
H54A H 0.6118 0.4397 0.7130 0.091 Uiso 1 1 calc R . .
H54B H 0.5505 0.4328 0.7224 0.091 Uiso 1 1 calc R . .
C55 C 0.5905(3) 0.3740(2) 0.7041(4) 0.075(2) Uani 1 1 d . . .
H55A H 0.5621 0.3712 0.7391 0.090 Uiso 1 1 calc R . .
H55B H 0.6258 0.3800 0.7499 0.090 Uiso 1 1 calc R . .
C56 C 0.5973(3) 0.34143(19) 0.6550(5) 0.076(2) Uani 1 1 d . . .
H56A H 0.6266 0.3439 0.6219 0.091 Uiso 1 1 calc R . .
H56B H 0.6079 0.3231 0.7018 0.091 Uiso 1 1 calc R . .
C57 C 0.5385(3) 0.29814(16) 0.5650(5) 0.078(2) Uani 1 1 d . . .
H57A H 0.5341 0.2852 0.6200 0.093 Uiso 1 1 calc R . .
H57B H 0.5713 0.2895 0.5472 0.093 Uiso 1 1 calc R . .
C58 C 0.4869(3) 0.29425(17) 0.4822(5) 0.080(2) Uani 1 1 d . . .
H58 H 0.4842 0.2803 0.4247 0.096 Uiso 1 1 calc R . .
C59 C 0.3904(3) 0.30555(19) 0.4366(5) 0.088(2) Uani 1 1 d . . .
H59A H 0.3798 0.2816 0.4268 0.105 Uiso 1 1 calc R . .
H59B H 0.3950 0.3147 0.3766 0.105 Uiso 1 1 calc R . .
C60 C 0.3456(3) 0.3249(2) 0.4664(6) 0.102(3) Uani 1 1 d . . .
H60A H 0.3093 0.3205 0.4216 0.122 Uiso 1 1 calc R . .
H60B H 0.3440 0.3175 0.5298 0.122 Uiso 1 1 calc R . .
C61 C 0.5541(4) 0.46982(18) -0.0883(5) 0.085(2) Uani 1 1 d . . .
H61A H 0.5533 0.4770 -0.1531 0.102 Uiso 1 1 calc R . .
H61B H 0.5595 0.4899 -0.0475 0.102 Uiso 1 1 calc R . .
C62 C 0.5006(3) 0.45258(18) -0.0877(5) 0.084(2) Uani 1 1 d . . .
H62 H 0.4730 0.4605 -0.0543 0.101 Uiso 1 1 calc R . .
C63 C 0.4381(3) 0.4112(2) -0.1732(6) 0.101(3) Uani 1 1 d . . .
H63A H 0.4107 0.4281 -0.2059 0.121 Uiso 1 1 calc R . .
H63B H 0.4302 0.4056 -0.1126 0.121 Uiso 1 1 calc R . .
C64 C 0.4338(3) 0.3798(3) -0.2337(6) 0.103(3) Uani 1 1 d . . .
H64A H 0.3954 0.3713 -0.2505 0.124 Uiso 1 1 calc R . .
H64B H 0.4440 0.3850 -0.2926 0.124 Uiso 1 1 calc R . .
C65 C 0.4642(3) 0.3217(2) -0.2248(6) 0.097(3) Uani 1 1 d . . .
H65A H 0.4751 0.3225 -0.2848 0.116 Uiso 1 1 calc R . .
H65B H 0.4252 0.3144 -0.2388 0.116 Uiso 1 1 calc R . .
C66 C 0.5012(4) 0.2970(2) -0.1564(7) 0.110(3) Uani 1 1 d . . .
H66A H 0.4918 0.2974 -0.0952 0.132 Uiso 1 1 calc R . .
H66B H 0.4951 0.2740 -0.1821 0.132 Uiso 1 1 calc R . .
C67 C 0.5979(5) 0.2858(2) -0.0744(6) 0.112(3) Uani 1 1 d . . .
H67A H 0.5917 0.2618 -0.0907 0.135 Uiso 1 1 calc R . .
H67B H 0.5927 0.2893 -0.0107 0.135 Uiso 1 1 calc R . .
C68 C 0.6567(4) 0.2957(2) -0.0750(6) 0.107(3) Uani 1 1 d . . .
H68A H 0.6838 0.2810 -0.0316 0.128 Uiso 1 1 calc R . .
H68B H 0.6617 0.2931 -0.1392 0.128 Uiso 1 1 calc R . .
C69 C 0.7182(4) 0.3435(3) -0.0524(6) 0.111(3) Uani 1 1 d . . .
H69A H 0.7177 0.3459 -0.1196 0.134 Uiso 1 1 calc R . .
H69B H 0.7481 0.3277 -0.0226 0.134 Uiso 1 1 calc R . .
C70 C 0.7288(3) 0.3775(3) -0.0035(7) 0.114(3) Uani 1 1 d . . .
H70A H 0.7272 0.3752 0.0627 0.137 Uiso 1 1 calc R . .
H70B H 0.7661 0.3855 -0.0034 0.137 Uiso 1 1 calc R . .
C71 C 0.6962(3) 0.4346(2) -0.0049(6) 0.104(3) Uani 1 1 d . . .
H71A H 0.7330 0.4435 -0.0043 0.125 Uiso 1 1 calc R . .
H71B H 0.6942 0.4324 0.0612 0.125 Uiso 1 1 calc R . .
C72 C 0.6517(4) 0.4588(2) -0.0575(5) 0.096(3) Uani 1 1 d . . .
H72A H 0.6577 0.4813 -0.0281 0.116 Uiso 1 1 calc R . .
H72B H 0.6530 0.4608 -0.1240 0.116 Uiso 1 1 calc R . .
C200 C 0.2421(4) 0.4323(2) 0.6852(6) 0.095(3) Uani 1 1 d . . .
H200 H 0.2318 0.4122 0.6502 0.114 Uiso 1 1 calc R . .
C201 C 0.2156(4) 0.4623(3) 0.6538(6) 0.106(3) Uani 1 1 d . . .
H201 H 0.1882 0.4631 0.5955 0.127 Uiso 1 1 calc R . .
C202 C 0.2293(4) 0.4911(2) 0.7076(7) 0.127(4) Uani 1 1 d . . .
H202 H 0.2094 0.5113 0.6880 0.153 Uiso 1 1 calc R . .
C203 C 0.2709(5) 0.4907(2) 0.7883(7) 0.121(4) Uani 1 1 d . . .
H203 H 0.2811 0.5108 0.8229 0.145 Uiso 1 1 calc R . .
C204 C 0.2980(3) 0.4618(3) 0.8197(6) 0.103(3) Uani 1 1 d . . .
H204 H 0.3267 0.4618 0.8766 0.123 Uiso 1 1 calc R . .
C205 C 0.2843(3) 0.4321(2) 0.7694(7) 0.094(3) Uani 1 1 d . . .
H205 H 0.3032 0.4119 0.7918 0.113 Uiso 1 1 calc R . .
C206 C 0.2714(7) 0.3219(4) 0.7483(16) 0.178(8) Uani 1 1 d . . .
H206 H 0.2819 0.3418 0.7839 0.213 Uiso 1 1 calc R . .
C207 C 0.2840(5) 0.2911(6) 0.7882(10) 0.173(6) Uani 1 1 d . . .
H207 H 0.3062 0.2898 0.8512 0.208 Uiso 1 1 calc R . .
C208 C 0.2669(6) 0.2635(3) 0.7433(13) 0.169(5) Uani 1 1 d . . .
H208 H 0.2737 0.2427 0.7761 0.202 Uiso 1 1 calc R . .
C209 C 0.2397(6) 0.2635(4) 0.6516(13) 0.173(6) Uani 1 1 d . . .
H209 H 0.2290 0.2430 0.6194 0.207 Uiso 1 1 calc R . .
C210 C 0.2276(5) 0.2934(6) 0.6046(9) 0.154(6) Uani 1 1 d . . .
H210 H 0.2091 0.2937 0.5394 0.185 Uiso 1 1 calc R . .
C211 C 0.2429(6) 0.3232(4) 0.6543(16) 0.156(7) Uani 1 1 d . . .
H211 H 0.2339 0.3442 0.6237 0.187 Uiso 1 1 calc R . .
C212 C 0.2521(6) 0.5181(3) 0.3357(13) 0.193(7) Uani 1 1 d . . .
H212 H 0.2511 0.4958 0.3578 0.232 Uiso 1 1 calc R . .
C213 C 0.2846(4) 0.5410(4) 0.3898(8) 0.127(4) Uani 1 1 d . . .
H213 H 0.3054 0.5349 0.4512 0.152 Uiso 1 1 calc R . .
C214 C 0.2885(4) 0.5725(3) 0.3592(10) 0.115(4) Uani 1 1 d . . .
H214 H 0.3129 0.5883 0.3973 0.138 Uiso 1 1 calc R . .
C215 C 0.2565(5) 0.5813(3) 0.2719(11) 0.122(4) Uani 1 1 d . . .
H215 H 0.2587 0.6036 0.2506 0.147 Uiso 1 1 calc R . .
C216 C 0.2201(5) 0.5584(5) 0.2117(9) 0.155(6) Uani 1 1 d . . .
H216 H 0.1975 0.5643 0.1513 0.186 Uiso 1 1 calc R . .
C217 C 0.2209(6) 0.5268(4) 0.2500(12) 0.189(7) Uani 1 1 d . . .
H217 H 0.1980 0.5100 0.2134 0.227 Uiso 1 1 calc R . .
C218 C 0.2471(6) 0.6852(3) 0.3282(10) 0.127(4) Uani 1 1 d . . .
H218 H 0.2595 0.6656 0.3643 0.153 Uiso 1 1 calc R . .
C219 C 0.2696(4) 0.7141(4) 0.3580(7) 0.119(3) Uani 1 1 d . . .
H219 H 0.2974 0.7148 0.4159 0.143 Uiso 1 1 calc R . .
C220 C 0.2551(5) 0.7425(3) 0.3104(9) 0.142(4) Uani 1 1 d . . .
H220 H 0.2723 0.7631 0.3331 0.170 Uiso 1 1 calc R . .
C221 C 0.2146(6) 0.7409(3) 0.2277(9) 0.170(5) Uani 1 1 d . . .
H221 H 0.2037 0.7611 0.1936 0.204 Uiso 1 1 calc R . .
C222 C 0.1890(4) 0.7118(4) 0.1917(8) 0.146(5) Uani 1 1 d . . .
H222 H 0.1614 0.7112 0.1336 0.175 Uiso 1 1 calc R . .
C223 C 0.2059(5) 0.6826(3) 0.2457(12) 0.132(4) Uani 1 1 d . . .
H223 H 0.1891 0.6615 0.2256 0.158 Uiso 1 1 calc R . .
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
K1 O1 2.825(4) . ?
K1 O5 2.873(4) . ?
K1 O3 2.878(4) . ?
K1 O4 2.881(4) . ?
K1 O2 2.962(4) . ?
K1 O6 2.992(4) . ?
K1 Si1 3.477(2) . ?
K2 O11 2.818(5) . ?
K2 O9 2.874(5) . ?
K2 O7 2.880(5) . ?
K2 O10 2.911(5) . ?
K2 O12 2.944(5) . ?
K2 O8 3.012(6) . ?
K2 Si2 3.489(2) . ?
K3 O17 2.776(4) . ?
K3 O13 2.855(4) . ?
K3 O15 2.945(4) . ?
K3 O16 2.949(4) . ?
K3 O18 3.006(4) . ?
K3 O14 3.035(4) . ?
K3 C58 3.458(7) . ?
K3 Si7 3.529(2) . ?
K4 O23 2.822(5) . ?
K4 O19 2.839(5) . ?
K4 O21 2.858(5) . ?
K4 O20 2.930(4) . ?
K4 O22 2.978(4) . ?
K4 O24 2.993(5) . ?
K4 Si8 3.429(2) . ?
K4 C62 3.505(7) . ?
Si1 Si4 2.358(2) . ?
Si1 Si3 2.362(2) . ?
Si1 Si2 2.448(2) . ?
Si2 Si6 2.353(2) . ?
Si2 Si5 2.361(2) . ?
Si3 C2 1.901(6) . ?
Si3 C3 1.906(6) . ?
Si3 C1 1.916(6) . ?
Si4 C4 1.905(6) . ?
Si4 C6 1.903(7) . ?
Si4 C5 1.911(6) . ?
Si5 C9 1.901(6) . ?
Si5 C8 1.915(6) . ?
Si5 C7 1.895(7) . ?
Si6 C11 1.886(7) . ?
Si6 C10 1.910(7) . ?
Si6 C12 1.913(6) . ?
Si7 Si10 2.356(2) . ?
Si7 Si9 2.364(2) . ?
Si7 Si8 2.450(2) . ?
Si8 Si12 2.357(2) . ?
Si8 Si11 2.360(2) . ?
Si9 C38 1.902(6) . ?
Si9 C37 1.904(6) . ?
Si9 C39 1.908(6) . ?
Si10 C42 1.854(8) . ?
Si10 C40 1.888(7) . ?
Si10 C41 1.944(8) . ?
Si11 C45 1.896(6) . ?
Si11 C44 1.897(6) . ?
Si11 C43 1.900(7) . ?
Si12 C46 1.897(5) . ?
Si12 C48 1.916(5) . ?
Si12 C47 1.922(6) . ?
O1 C24 1.415(7) . ?
O1 C13 1.440(7) . ?
O2 C14 1.421(7) . ?
O2 C15 1.427(7) . ?
O3 C16 1.413(7) . ?
O3 C17 1.424(7) . ?
O4 C18 1.409(7) . ?
O4 C19 1.446(7) . ?
O5 C21 1.405(7) . ?
O5 C20 1.440(7) . ?
O6 C23 1.421(7) . ?
O6 C22 1.439(8) . ?
O7 C25 1.382(9) . ?
O7 C36 1.441(9) . ?
O8 C26 1.392(9) . ?
O8 C27 1.414(9) . ?
O9 C28 1.403(8) . ?
O9 C29 1.413(7) . ?
O10 C31 1.216(10) . ?
O10 C30 1.475(9) . ?
O11 C33 1.375(8) . ?
O11 C32 1.440(8) . ?
O12 C35 1.382(8) . ?
O12 C34 1.449(8) . ?
O13 C49 1.415(7) . ?
O13 C60 1.438(8) . ?
O14 C50 1.411(7) . ?
O14 C51 1.436(8) . ?
O15 C52 1.428(7) . ?
O15 C53 1.446(7) . ?
O16 C54 1.416(7) . ?
O16 C55 1.431(7) . ?
O17 C56 1.413(7) . ?
O17 C57 1.425(7) . ?
O18 C58 1.391(7) . ?
O18 C59 1.426(7) . ?
O19 C72 1.402(8) . ?
O19 C61 1.443(8) . ?
O20 C62 1.436(7) . ?
O20 C63 1.419(8) . ?
O21 C64 1.423(8) . ?
O21 C65 1.428(8) . ?
O22 C67 1.437(9) . ?
O22 C66 1.420(8) . ?
O23 C69 1.428(9) . ?
O23 C68 1.420(9) . ?
O24 C70 1.418(8) . ?
O24 C71 1.445(8) . ?
C13 C14 1.496(9) . ?
C15 C16 1.498(9) . ?
C17 C18 1.516(9) . ?
C19 C20 1.506(9) . ?
C21 C22 1.504(9) . ?
C23 C24 1.502(9) . ?
C25 C26 1.547(11) . ?
C27 C28 1.509(10) . ?
C29 C30 1.512(10) . ?
C31 C32 1.446(11) . ?
C33 C34 1.461(9) . ?
C35 C36 1.468(10) . ?
C49 C50 1.503(9) . ?
C51 C52 1.501(9) . ?
C53 C54 1.486(9) . ?
C55 C56 1.486(9) . ?
C57 C58 1.504(9) . ?
C59 C60 1.489(10) . ?
C61 C62 1.482(9) . ?
C63 C64 1.495(10) . ?
C65 C66 1.501(10) . ?
C67 C68 1.501(11) . ?
C69 C70 1.493(11) . ?
C71 C72 1.492(10) . ?
C200 C201 1.359(10) . ?
C200 C205 1.374(10) . ?
C201 C202 1.357(10) . ?
C202 C203 1.333(11) . ?
C203 C204 1.329(11) . ?
C204 C205 1.362(11) . ?
C206 C211 1.353(17) . ?
C206 C207 1.334(17) . ?
C207 C208 1.272(14) . ?
C208 C209 1.316(15) . ?
C209 C210 1.340(16) . ?
C210 C211 1.368(16) . ?
C212 C217 1.316(16) . ?
C212 C213 1.312(13) . ?
C213 C214 1.319(12) . ?
C214 C215 1.341(13) . ?
C215 C216 1.396(15) . ?
C216 C217 1.351(16) . ?
C218 C219 1.278(12) . ?
C218 C223 1.350(14) . ?
C219 C220 1.304(12) . ?
C220 C221 1.339(13) . ?
C221 C222 1.337(13) . ?
C222 C223 1.381(14) . ?
