#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/28/7012822.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_7012822
loop_
_publ_author_name
'Weinert, Charles S.'
'Fanwick, Phillip E.'
'Rothwell, Ian P.'
_publ_section_title
;
 Synthesis and structures of the group 1 metal/germanium cage complexes
 [M(µ-OC6H3Ph2-2,6)3Ge] (M = Li, Na, K, Rb, Cs); periodic trends
 and alkali metal dependent arene bonding
;
_journal_issue                   9
_journal_name_full               'Dalton Transactions'
_journal_page_first              1795
_journal_paper_doi               10.1039/b301623d
_journal_year                    2003
_chemical_formula_moiety         'C54 H39 Cs1 Ge1 O3'
_chemical_formula_sum            'C54 H39 Cs Ge O3'
_chemical_formula_weight         941.41
_chemical_name_systematic        ' ?'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source
'International Tables for Crystallography (Vol C)'
_audit_creation_date             23-12-02
_audit_creation_method           from_MolEN_and_SHELXL
_audit_update_record             ' ?'
_cell_angle_alpha                90.00
_cell_angle_beta                 108.1847(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   38.6426(9)
_cell_length_b                   10.7401(2)
_cell_length_c                   21.2400(4)
_cell_measurement_reflns_used    30647
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      1
_cell_volume                     8374.9(3)
_computing_cell_refinement       DENZO/SCALEPACK_(Otwinowski,_1996)
_computing_data_collection       Collect_(Nonius,_1998)
_computing_data_reduction        DENZO/SCALEPACK_(Otwinowski,_1996)
_computing_molecular_graphics
;
ORTEP (Johnson, 1976)
PLUTON (Spek, 1991)
;
_computing_publication_material  CIF_VAX_MolEN_(Fair,_1990)
_computing_structure_refinement  SHELX97_(Sheldrick,_1997)
_computing_structure_solution    PATTY_(DIRDIF99,_Beurskins,_1999)
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.9929
_diffrn_measured_fraction_theta_max 0.9929
_diffrn_measurement_device_type  Nonius_KappaCCD
_diffrn_measurement_method       ω
_diffrn_radiation_type           MO-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.074
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            30647
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.01
_exptl_absorpt_coefficient_mu    1.615
_exptl_absorpt_correction_T_max  0.8172
_exptl_absorpt_correction_T_min  0.6652
_exptl_absorpt_correction_type   refined_empirical_(Otwinowski_&_Minor,_1996
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.49
_exptl_crystal_description       needle
_exptl_crystal_F_000             3792
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         2.12
_refine_diff_density_min         -0.73
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    H_atoms_riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         9409
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.047
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'1/[σ²(Fo²)+(0.0510P)²+5.4985P] where P=(Fo²+2Fc²)/3  '
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.103
_reflns_number_gt                7407
_reflns_number_total             9425
_reflns_threshold_expression     >2.0σ(I)
_cod_data_source_file            b301623d.txt
_cod_data_source_block           SW3401
_cod_depositor_comments
;
The following automatic conversions were performed:
'_refine_ls_weighting_scheme' value 'calc ' changed to 'calc' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

'_geom_angle_publ_flag'
value 'YES' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (208
times).

'_geom_bond_publ_flag' value 'YES' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (78 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'C54 H39 Cs1 Ge1 O3'
_cod_database_code               7012822
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x+1/2, -y+1/2, -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
Cs Cs 0.112200(7) 0.07147(2) 0.141930(12) 0.02839(10) Uani 1 1 d . . .
Ge Ge 0.122463(12) 0.24985(4) -0.00839(2) 0.02253(12) Uani 1 1 d . . .
O(1) O 0.12171(7) 0.3311(2) 0.07183(12) 0.0234(6) Uani 1 1 d . . .
O(2) O 0.08351(7) 0.1435(2) 0.00258(12) 0.0262(7) Uani 1 1 d . . .
O(3) O 0.15963(7) 0.1420(2) 0.04651(13) 0.0252(6) Uani 1 1 d . . .
C(11) C 0.14510(11) 0.4058(3) 0.11643(19) 0.0208(9) Uani 1 1 d . . .
C(12) C 0.13870(11) 0.4224(4) 0.17800(19) 0.0226(9) Uani 1 1 d . . .
C(13) C 0.16302(12) 0.4924(4) 0.2286(2) 0.0299(10) Uani 1 1 d . . .
C(14) C 0.19328(13) 0.5475(4) 0.2190(2) 0.0368(12) Uani 1 1 d . . .
C(15) C 0.19871(12) 0.5349(4) 0.1581(2) 0.0327(11) Uani 1 1 d . . .
C(16) C 0.17509(11) 0.4663(4) 0.1059(2) 0.0253(9) Uani 1 1 d . . .
C(21) C 0.05572(11) 0.1013(4) -0.04917(19) 0.0236(9) Uani 1 1 d . . .
C(22) C 0.04574(12) -0.0252(4) -0.04967(19) 0.0255(9) Uani 1 1 d . . .
C(23) C 0.01726(13) -0.0707(4) -0.1031(2) 0.0394(12) Uani 1 1 d . . .
C(24) C -0.00052(14) 0.0049(5) -0.1563(2) 0.0461(14) Uani 1 1 d . . .
C(25) C 0.00886(12) 0.1288(4) -0.1545(2) 0.0330(11) Uani 1 1 d . . .
C(26) C 0.03622(11) 0.1797(4) -0.10153(18) 0.0254(9) Uani 1 1 d . . .
C(31) C 0.17759(11) 0.0386(3) 0.03860(19) 0.0208(9) Uani 1 1 d . . .
C(32) C 0.19904(11) -0.0232(4) 0.0963(2) 0.0254(9) Uani 1 1 d . . .
C(33) C 0.21534(12) -0.1375(4) 0.0900(2) 0.0316(10) Uani 1 1 d . . .
C(34) C 0.21054(12) -0.1903(4) 0.0296(2) 0.0340(11) Uani 1 1 d . . .
C(35) C 0.19099(12) -0.1280(4) -0.0268(2) 0.0307(10) Uani 1 1 d . . .
C(36) C 0.17483(12) -0.0118(4) -0.0242(2) 0.0265(9) Uani 1 1 d . . .
C(121) C 0.10564(12) 0.3709(4) 0.19017(19) 0.0259(9) Uani 1 1 d . . .
C(122) C 0.07125(12) 0.3942(4) 0.1455(2) 0.0330(10) Uani 1 1 d . . .
C(123) C 0.04041(14) 0.3516(5) 0.1572(3) 0.0509(14) Uani 1 1 d . . .
C(124) C 0.04281(16) 0.2816(5) 0.2134(3) 0.0530(15) Uani 1 1 d . . .
C(125) C 0.07624(18) 0.2561(5) 0.2582(3) 0.0502(15) Uani 1 1 d . . .
C(126) C 0.10793(15) 0.3018(4) 0.2477(2) 0.0365(11) Uani 1 1 d . . .
C(161) C 0.18249(12) 0.4679(4) 0.0412(2) 0.0269(10) Uani 1 1 d . . .
C(162) C 0.21669(13) 0.4340(4) 0.0369(2) 0.0354(11) Uani 1 1 d . . .
C(163) C 0.22515(14) 0.4490(5) -0.0210(2) 0.0419(12) Uani 1 1 d . . .
C(164) C 0.19934(14) 0.4984(5) -0.0768(2) 0.0450(13) Uani 1 1 d . . .
C(165) C 0.16520(14) 0.5308(5) -0.0739(2) 0.0397(12) Uani 1 1 d . . .
C(166) C 0.15681(12) 0.5154(4) -0.0153(2) 0.0306(10) Uani 1 1 d . . .
C(221) C 0.06442(11) -0.1118(4) 0.00557(19) 0.0245(9) Uani 1 1 d . . .
C(222) C 0.10060(12) -0.1459(4) 0.0171(2) 0.0297(10) Uani 1 1 d . . .
C(223) C 0.11782(12) -0.2289(4) 0.0679(2) 0.0312(10) Uani 1 1 d . . .
C(224) C 0.09844(13) -0.2756(4) 0.1074(2) 0.0338(11) Uani 1 1 d . . .
C(225) C 0.06282(14) -0.2428(4) 0.0974(2) 0.0375(11) Uani 1 1 d . . .
C(226) C 0.04543(13) -0.1607(4) 0.0460(2) 0.0328(10) Uani 1 1 d . . .
C(261) C 0.04320(11) 0.3163(4) -0.1012(2) 0.0293(10) Uani 1 1 d . . .
C(262) C 0.04970(14) 0.3708(5) -0.1558(2) 0.0430(12) Uani 1 1 d . . .
C(263) C 0.05702(16) 0.4969(5) -0.1566(3) 0.0612(17) Uani 1 1 d . . .
C(264) C 0.05789(15) 0.5687(5) -0.1037(3) 0.0578(17) Uani 1 1 d . . .
C(265) C 0.05090(15) 0.5178(5) -0.0491(3) 0.0509(15) Uani 1 1 d . . .
C(266) C 0.04353(13) 0.3892(4) -0.0481(2) 0.0391(12) Uani 1 1 d . . .
C(321) C 0.20347(11) 0.0307(4) 0.16343(19) 0.0250(9) Uani 1 1 d . . .
C(322) C 0.21049(11) 0.1577(4) 0.1760(2) 0.0292(10) Uani 1 1 d . . .
C(323) C 0.21338(12) 0.2082(5) 0.2378(2) 0.0380(12) Uani 1 1 d . . .
C(324) C 0.20822(13) 0.1334(6) 0.2869(2) 0.0459(14) Uani 1 1 d . . .
C(325) C 0.20195(13) 0.0083(6) 0.2759(2) 0.0448(13) Uani 1 1 d . . .
C(326) C 0.19956(12) -0.0433(5) 0.2149(2) 0.0361(11) Uani 1 1 d . . .
C(361) C 0.15557(12) 0.0549(4) -0.0866(2) 0.0293(10) Uani 1 1 d . . .
C(362) C 0.12417(14) 0.0077(5) -0.1309(2) 0.0436(13) Uani 1 1 d . . .
C(363) C 0.10632(17) 0.0713(6) -0.1894(2) 0.0594(16) Uani 1 1 d . . .
C(364) C 0.12041(19) 0.1801(6) -0.2046(3) 0.0594(17) Uani 1 1 d . . .
C(365) C 0.15198(19) 0.2271(5) -0.1615(3) 0.0540(16) Uani 1 1 d . . .
C(366) C 0.16938(15) 0.1655(4) -0.1023(2) 0.0410(12) Uani 1 1 d . . .
H(13) H 0.1586 0.5020 0.2699 0.036 Uiso 1 1 calc R . .
H(14) H 0.2100 0.5932 0.2536 0.044 Uiso 1 1 calc R . .
H(15) H 0.2193 0.5741 0.1512 0.039 Uiso 1 1 calc R . .
H(23) H 0.0100 -0.1552 -0.1029 0.047 Uiso 1 1 calc R . .
H(24) H -0.0189 -0.0283 -0.1934 0.055 Uiso 1 1 calc R . .
H(25) H -0.0037 0.1811 -0.1904 0.040 Uiso 1 1 calc R . .
H(33) H 0.2300 -0.1787 0.1287 0.038 Uiso 1 1 calc R . .
H(34) H 0.2206 -0.2698 0.0265 0.041 Uiso 1 1 calc R . .
H(35) H 0.1884 -0.1646 -0.0688 0.037 Uiso 1 1 calc R . .
H(122) H 0.0692 0.4404 0.1064 0.040 Uiso 1 1 calc R . .
H(123) H 0.0172 0.3701 0.1267 0.061 Uiso 1 1 calc R . .
H(124) H 0.0213 0.2513 0.2208 0.064 Uiso 1 1 calc R . .
H(125) H 0.0779 0.2073 0.2963 0.060 Uiso 1 1 calc R . .
H(126) H 0.1310 0.2863 0.2795 0.044 Uiso 1 1 calc R . .
H(162) H 0.2344 0.3999 0.0747 0.042 Uiso 1 1 calc R . .
H(163) H 0.2485 0.4259 -0.0229 0.050 Uiso 1 1 calc R . .
H(164) H 0.2052 0.5097 -0.1167 0.054 Uiso 1 1 calc R . .
H(165) H 0.1475 0.5636 -0.1120 0.048 Uiso 1 1 calc R . .
H(166) H 0.1333 0.5376 -0.0138 0.037 Uiso 1 1 calc R . .
H(222) H 0.1138 -0.1122 -0.0099 0.036 Uiso 1 1 calc R . .
H(223) H 0.1424 -0.2527 0.0751 0.037 Uiso 1 1 calc R . .
H(224) H 0.1100 -0.3317 0.1421 0.041 Uiso 1 1 calc R . .
H(225) H 0.0500 -0.2757 0.1252 0.045 Uiso 1 1 calc R . .
H(226) H 0.0207 -0.1382 0.0388 0.039 Uiso 1 1 calc R . .
H(262) H 0.0491 0.3209 -0.1930 0.052 Uiso 1 1 calc R . .
H(263) H 0.0614 0.5330 -0.1942 0.073 Uiso 1 1 calc R . .
H(264) H 0.0634 0.6548 -0.1041 0.069 Uiso 1 1 calc R . .
H(265) H 0.0511 0.5690 -0.0126 0.061 Uiso 1 1 calc R . .
H(266) H 0.0388 0.3533 -0.0107 0.047 Uiso 1 1 calc R . .
H(322) H 0.2133 0.2101 0.1419 0.035 Uiso 1 1 calc R . .
H(323) H 0.2189 0.2940 0.2461 0.046 Uiso 1 1 calc R . .
H(324) H 0.2090 0.1686 0.3284 0.055 Uiso 1 1 calc R . .
H(325) H 0.1992 -0.0433 0.3103 0.054 Uiso 1 1 calc R . .
H(326) H 0.1952 -0.1301 0.2080 0.043 Uiso 1 1 calc R . .
H(362) H 0.1146 -0.0690 -0.1216 0.052 Uiso 1 1 calc R . .
H(363) H 0.0843 0.0389 -0.2188 0.071 Uiso 1 1 calc R . .
H(364) H 0.1084 0.2227 -0.2447 0.071 Uiso 1 1 calc R . .
H(365) H 0.1620 0.3020 -0.1720 0.065 Uiso 1 1 calc R . .
H(366) H 0.1909 0.1998 -0.0724 0.049 Uiso 1 1 calc R . .
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O(2) Cs O(3) 53.88(7) yes
O(2) Cs O(1) 50.76(7) yes
O(3) Cs O(1) 48.60(7) yes
O(2) Cs C(126) 113.43(9) yes
O(3) Cs C(126) 113.69(10) yes
O(1) Cs C(126) 73.22(9) yes
O(2) Cs C(121) 90.82(9) yes
O(3) Cs C(121) 94.45(9) yes
O(1) Cs C(121) 49.83(9) yes
C(126) Cs C(121) 23.95(10) yes
O(2) Cs C(321) 102.55(9) yes
O(3) Cs C(321) 49.59(8) yes
O(1) Cs C(321) 84.94(8) yes
C(126) Cs C(321) 105.40(12) yes
C(121) Cs C(321) 104.45(10) yes
O(2) Cs C(222) 58.96(9) yes
O(3) Cs C(222) 68.82(9) yes
O(1) Cs C(222) 103.61(9) yes
C(126) Cs C(222) 169.40(11) yes
C(121) Cs C(222) 149.78(10) yes
C(321) Cs C(222) 84.15(10) yes
O(2) Cs C(326) 123.70(10) yes
O(3) Cs C(326) 72.49(9) yes
O(1) Cs C(326) 106.10(9) yes
C(126) Cs C(326) 101.86(12) yes
C(121) Cs C(326) 110.74(11) yes
C(321) Cs C(326) 23.33(10) yes
C(222) Cs C(326) 88.73(11) yes
O(2) Cs C(221) 51.51(8) yes
O(3) Cs C(221) 82.46(8) yes
O(1) Cs C(221) 102.10(8) yes
C(126) Cs C(221) 146.74(11) yes
C(121) Cs C(221) 135.03(9) yes
C(321) Cs C(221) 106.95(10) yes
C(222) Cs C(221) 23.01(10) yes
C(326) Cs C(221) 110.90(11) yes
O(2) Cs C(223) 81.46(9) yes
O(3) Cs C(223) 79.24(9) yes
O(1) Cs C(223) 122.45(9) yes
C(126) Cs C(223) 164.07(10) yes
C(121) Cs C(223) 171.97(10) yes
C(321) Cs C(223) 75.32(10) yes
C(222) Cs C(223) 22.61(9) yes
C(326) Cs C(223) 72.30(11) yes
C(221) Cs C(223) 39.71(9) yes
O(2) Cs C(226) 69.06(8) yes
O(3) Cs C(226) 104.35(9) yes
O(1) Cs C(226) 119.10(8) yes
C(126) Cs C(226) 133.42(12) yes
C(121) Cs C(226) 134.06(10) yes
C(321) Cs C(226) 119.76(10) yes
C(222) Cs C(226) 38.98(11) yes
C(326) Cs C(226) 114.80(11) yes
C(221) Cs C(226) 22.07(10) yes
C(223) Cs C(226) 44.67(10) yes
O(2) Cs C(322) 99.86(9) yes
O(3) Cs C(322) 47.37(8) yes
O(1) Cs C(322) 67.84(8) yes
C(126) Cs C(322) 87.00(11) yes
C(121) Cs C(322) 82.82(10) yes
C(321) Cs C(322) 21.88(10) yes
C(222) Cs C(322) 101.29(10) yes
C(326) Cs C(322) 38.47(10) yes
C(221) Cs C(322) 122.50(10) yes
C(223) Cs C(322) 96.27(10) yes
C(226) Cs C(322) 139.53(10) yes
O(1) Ge O(3) 87.20(11) yes
O(1) Ge O(2) 86.25(11) yes
O(3) Ge O(2) 91.88(12) yes
O(1) Ge Cs 57.10(8) yes
O(3) Ge Cs 56.59(9) yes
O(2) Ge Cs 47.91(7) yes
C(11) O(1) Ge 134.4(3) yes
C(11) O(1) Cs 109.6(2) yes
Ge O(1) Cs 92.97(9) yes
C(21) O(2) Ge 122.9(2) yes
C(21) O(2) Cs 133.5(2) yes
Ge O(2) Cs 102.24(10) yes
C(31) O(3) Ge 137.3(2) yes
C(31) O(3) Cs 107.5(2) yes
Ge O(3) Cs 93.39(10) yes
O(1) C(11) C(16) 124.6(4) yes
O(1) C(11) C(12) 116.8(4) yes
C(16) C(11) C(12) 118.6(3) yes
O(1) C(11) Cs 51.34(18) yes
C(16) C(11) Cs 140.1(3) yes
C(12) C(11) Cs 80.2(2) yes
C(13) C(12) C(11) 120.4(4) yes
C(13) C(12) C(121) 118.2(4) yes
C(11) C(12) C(121) 121.4(3) yes
C(13) C(12) Cs 137.4(3) yes
C(11) C(12) Cs 79.0(2) yes
C(121) C(12) Cs 59.3(2) yes
C(14) C(13) C(12) 120.7(4) yes
C(15) C(14) C(13) 118.7(4) yes
C(14) C(15) C(16) 122.7(4) yes
C(11) C(16) C(15) 118.8(4) yes
C(11) C(16) C(161) 123.9(4) yes
C(15) C(16) C(161) 117.3(4) yes
O(2) C(21) C(26) 122.3(4) yes
O(2) C(21) C(22) 118.3(3) yes
C(26) C(21) C(22) 119.4(4) yes
C(23) C(22) C(21) 119.1(4) yes
C(23) C(22) C(221) 118.9(4) yes
C(21) C(22) C(221) 122.0(4) yes
C(24) C(23) C(22) 121.3(4) yes
C(25) C(24) C(23) 119.0(4) yes
C(24) C(25) C(26) 121.9(4) yes
C(25) C(26) C(21) 119.1(4) yes
C(25) C(26) C(261) 118.7(4) yes
C(21) C(26) C(261) 122.2(4) yes
O(3) C(31) C(36) 122.9(3) yes
O(3) C(31) C(32) 117.7(3) yes
C(36) C(31) C(32) 119.3(4) yes
O(3) C(31) Cs 52.95(18) yes
C(36) C(31) Cs 134.8(3) yes
C(32) C(31) Cs 82.0(2) yes
C(33) C(32) C(31) 119.2(4) yes
C(33) C(32) C(321) 120.4(4) yes
C(31) C(32) C(321) 120.4(4) yes
C(33) C(32) Cs 134.1(3) yes
C(31) C(32) Cs 77.1(2) yes
C(321) C(32) Cs 61.0(2) yes
C(34) C(33) C(32) 121.3(4) yes
C(33) C(34) C(35) 119.7(4) yes
C(34) C(35) C(36) 121.8(4) yes
C(35) C(36) C(31) 118.3(4) yes
C(35) C(36) C(361) 119.9(4) yes
C(31) C(36) C(361) 121.7(4) yes
C(122) C(121) C(126) 118.3(4) yes
C(122) C(121) C(12) 120.2(4) yes
C(126) C(121) C(12) 121.5(4) yes
C(122) C(121) Cs 96.3(3) yes
C(126) C(121) Cs 76.9(2) yes
C(12) C(121) Cs 98.6(2) yes
C(123) C(122) C(121) 121.0(5) yes
C(123) C(122) Cs 95.1(3) yes
C(121) C(122) Cs 62.4(2) yes
C(122) C(123) C(124) 120.6(5) yes
C(125) C(124) C(123) 120.0(5) yes
C(124) C(125) C(126) 120.1(5) yes
C(124) C(125) Cs 96.4(3) yes
C(126) C(125) Cs 63.9(2) yes
C(125) C(126) C(121) 120.1(5) yes
C(125) C(126) Cs 94.3(3) yes
C(121) C(126) Cs 79.1(2) yes
C(166) C(161) C(162) 118.1(4) yes
C(166) C(161) C(16) 120.6(4) yes
C(162) C(161) C(16) 121.0(4) yes
C(163) C(162) C(161) 121.3(4) yes
C(162) C(163) C(164) 119.9(5) yes
C(165) C(164) C(163) 119.8(5) yes
C(164) C(165) C(166) 120.1(5) yes
C(165) C(166) C(161) 120.8(5) yes
C(222) C(221) C(226) 119.1(4) yes
C(222) C(221) C(22) 121.0(4) yes
C(226) C(221) C(22) 120.0(4) yes
C(222) C(221) Cs 76.2(2) yes
C(226) C(221) Cs 86.8(2) yes
C(22) C(221) Cs 107.4(2) yes
C(221) C(222) C(223) 120.9(4) yes
C(221) C(222) Cs 80.8(2) yes
C(223) C(222) Cs 85.5(2) yes
C(224) C(223) C(222) 118.9(4) yes
C(224) C(223) Cs 86.7(3) yes
C(222) C(223) Cs 71.9(2) yes
C(225) C(224) C(223) 121.4(4) yes
C(225) C(224) Cs 81.4(3) yes
C(223) C(224) Cs 72.0(2) yes
C(224) C(225) C(226) 119.8(4) yes
C(224) C(225) Cs 77.9(3) yes
C(226) C(225) Cs 73.7(3) yes
C(221) C(226) C(225) 120.0(4) yes
C(221) C(226) Cs 71.1(2) yes
C(225) C(226) Cs 85.0(3) yes
C(266) C(261) C(262) 119.2(4) yes
C(266) C(261) C(26) 121.4(4) yes
C(262) C(261) C(26) 119.4(4) yes
C(263) C(262) C(261) 120.9(5) yes
C(264) C(263) C(262) 119.9(6) yes
C(263) C(264) C(265) 120.6(5) yes
C(264) C(265) C(266) 119.5(5) yes
C(261) C(266) C(265) 119.8(5) yes
C(326) C(321) C(322) 117.8(4) yes
C(326) C(321) C(32) 121.1(4) yes
C(322) C(321) C(32) 121.1(4) yes
C(326) C(321) Cs 79.6(2) yes
C(322) C(321) Cs 91.8(3) yes
C(32) C(321) Cs 96.6(2) yes
C(323) C(322) C(321) 120.9(4) yes
C(323) C(322) Cs 93.3(3) yes
C(321) C(322) Cs 66.4(2) yes
C(324) C(323) C(322) 119.9(5) yes
C(325) C(324) C(323) 120.0(5) yes
C(324) C(325) C(326) 120.6(5) yes
C(324) C(325) Cs 91.4(3) yes
C(326) C(325) Cs 65.9(3) yes
C(325) C(326) C(321) 120.7(5) yes
C(325) C(326) Cs 92.7(3) yes
C(321) C(326) Cs 77.1(2) yes
C(362) C(361) C(366) 118.3(4) yes
C(362) C(361) C(36) 121.4(4) yes
C(366) C(361) C(36) 120.3(4) yes
C(361) C(362) C(363) 120.8(5) yes
C(364) C(363) C(362) 120.3(6) yes
C(363) C(364) C(365) 119.5(5) yes
C(364) C(365) C(366) 120.3(5) yes
C(361) C(366) C(365) 120.7(5) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cs O(2) 2.922(3) yes
Cs O(3) 3.219(3) yes
Cs O(1) 3.236(3) yes
Cs C(126) 3.381(4) yes
Cs C(121) 3.408(4) yes
Cs C(321) 3.440(4) yes
Cs C(222) 3.455(4) yes
Cs C(326) 3.472(4) yes
Cs C(221) 3.512(4) yes
Cs C(223) 3.625(4) yes
Cs C(226) 3.707(4) yes
Cs C(322) 3.754(4) yes
Ge O(1) 1.923(3) yes
Ge O(3) 1.929(3) yes
Ge O(2) 1.960(3) yes
O(1) C(11) 1.350(4) yes
O(2) C(21) 1.353(4) yes
O(3) C(31) 1.347(5) yes
C(11) C(16) 1.406(6) yes
C(11) C(12) 1.416(6) yes
C(12) C(13) 1.405(5) yes
C(12) C(121) 1.487(6) yes
C(13) C(14) 1.382(6) yes
C(14) C(15) 1.379(6) yes
C(15) C(16) 1.405(6) yes
C(16) C(161) 1.488(6) yes
C(21) C(26) 1.411(5) yes
C(21) C(22) 1.411(5) yes
C(22) C(23) 1.400(6) yes
C(22) C(221) 1.495(6) yes
C(23) C(24) 1.386(6) yes
C(24) C(25) 1.377(6) yes
C(25) C(26) 1.392(6) yes
C(26) C(261) 1.491(6) yes
C(31) C(36) 1.413(5) yes
C(31) C(32) 1.413(5) yes
C(32) C(33) 1.405(6) yes
C(32) C(321) 1.498(6) yes
C(33) C(34) 1.361(6) yes
C(34) C(35) 1.375(6) yes
C(35) C(36) 1.404(6) yes
C(36) C(361) 1.486(6) yes
C(121) C(122) 1.394(6) yes
C(121) C(126) 1.409(6) yes
C(122) C(123) 1.370(7) yes
C(123) C(124) 1.389(8) yes
C(124) C(125) 1.371(8) yes
C(125) C(126) 1.400(7) yes
C(161) C(166) 1.394(6) yes
C(161) C(162) 1.401(6) yes
C(162) C(163) 1.377(7) yes
C(163) C(164) 1.394(7) yes
C(164) C(165) 1.384(7) yes
C(165) C(166) 1.390(6) yes
C(221) C(222) 1.391(6) yes
C(221) C(226) 1.395(6) yes
C(222) C(223) 1.398(6) yes
C(223) C(224) 1.381(6) yes
C(224) C(225) 1.372(7) yes
C(225) C(226) 1.401(6) yes
C(261) C(266) 1.370(6) yes
C(261) C(262) 1.389(6) yes
C(262) C(263) 1.385(7) yes
C(263) C(264) 1.354(8) yes
C(264) C(265) 1.382(8) yes
C(265) C(266) 1.411(7) yes
C(321) C(326) 1.398(6) yes
C(321) C(322) 1.399(6) yes
C(322) C(323) 1.392(6) yes
C(323) C(324) 1.379(7) yes
C(324) C(325) 1.372(8) yes
C(325) C(326) 1.386(7) yes
C(361) C(362) 1.380(6) yes
C(361) C(366) 1.385(6) yes
C(362) C(363) 1.396(7) yes
C(363) C(364) 1.370(8) yes
C(364) C(365) 1.373(8) yes
C(365) C(366) 1.394(7) yes
