#------------------------------------------------------------------------------
#$Date: 2022-06-28 00:53:14 +0300 (Tue, 28 Jun 2022) $
#$Revision: 276294 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/02/7130291.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_7130291
loop_
_publ_author_name
'Sun, Xiaofei'
'Münzfeld, Luca'
'Jin, Da'
'Hauser, Adrian'
'Roesky, Peter W.'
_publ_section_title
;
 Silole and germole complexes of lanthanum and cerium
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC02810G
_journal_year                    2022
_chemical_formula_moiety         'C48 H80 Ge2 K2 La2 O2 Si4, C8 H16 O2'
_chemical_formula_sum            'C56 H96 Ge2 K2 La2 O4 Si4'
_chemical_formula_weight         1446.88
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-09-30
_audit_creation_method
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_audit_update_record
;
2022-05-17 deposited with the CCDC.	2022-06-17 downloaded from the CCDC.
;
_cell_angle_alpha                108.346(4)
_cell_angle_beta                 103.835(4)
_cell_angle_gamma                94.719(4)
_cell_formula_units_Z            1
_cell_length_a                   9.8748(4)
_cell_length_b                   13.1071(7)
_cell_length_c                   13.4761(7)
_cell_measurement_reflns_used    29836
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.31
_cell_measurement_theta_min      2.16
_cell_volume                     1583.87(15)
_computing_cell_refinement
;
X-Area Recipe 1.34.0.0 (STOE, 2019)
;
_computing_data_collection
;
X-Area Pilatus3_SV 1.31.154.0 (STOE, 2019)
;
_computing_data_reduction
;
X-Area Integrate 1.77.0.0 (STOE, 2019)
X-Area LANA 1.77.1.0 (STOE, 2019)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.88, Darmstadt 2019
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 Pilatus200K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.803
_diffrn_measurement_details
;
 493 frames, detector distance = 40 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_unetI/netI     0.0515
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.803
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17504
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.803
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.426
_diffrn_reflns_theta_min         2.323
_diffrn_source                   'Mo Genix 3D HF'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    2.509
_exptl_absorpt_correction_T_max  0.6083
_exptl_absorpt_correction_T_min  0.2575
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270. Afterwards scaling of
reflection intensities was performed within STOE LANA. J. Koziskova, F. Hahn,
J. Richter, J. Kozisek, Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136-140.
;
_exptl_crystal_colour            'dark orange'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.327
_refine_diff_density_min         -2.018
_refine_diff_density_rms         0.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         8411
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0516
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0978P)²+0.5262P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1378
_refine_ls_wR_factor_ref         0.1439
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6980
_reflns_number_total             8411
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc02810g2.cif
_cod_data_source_block           lmmxf206
_cod_original_cell_volume        1583.87(14)
_cod_database_code               7130291
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.634
_shelx_estimated_absorpt_t_min   0.520
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C27A \\sim C28A \\sim O2A \\sim C25A \\sim C26A: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
C25B \\sim C26B \\sim C27B \\sim C28B \\sim O2B: within 2A with sigma of 0.001
and sigma for terminal atoms of 0.002 within 2A
3. Others
 Fixed Sof: H21C(0.5) H21D(0.5) H21A(0.5) H21B(0.5) H23C(0.5) H23D(0.5)
 H23A(0.5) H23B(0.5) C22B(0.5) H22A(0.5) H22B(0.5) C22(0.5) H22C(0.5) H22D(0.5)
 C25B(0.5) H25A(0.5) H25B(0.5) C28B(0.5) H28A(0.5) H28B(0.5) C27B(0.5)
 H27A(0.5) H27B(0.5) C26B(0.5) H26A(0.5) H26B(0.5) O2A(0.5) C25A(0.5) H25C(0.5)
 H25D(0.5) C26A(0.5) H26C(0.5) H26D(0.5) C28A(0.5) H28C(0.5) H28D(0.5)
 C27A(0.5) H27C(0.5) H27D(0.5) O2B(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C21(H21C,H21D), C21(H21A,H21B), C23(H23C,H23D), C23(H23A,
 H23B), C22B(H22A,H22B), C22(H22C,H22D), C25B(H25A,H25B), C28B(H28A,H28B),
 C27B(H27A,H27B), C26B(H26A,H26B), C25A(H25C,H25D), C26A(H26C,H26D), C28A(H28C,
 H28D), C27A(H27C,H27D)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C8(H8), C6(H6), C2(H2), C3(H3), C7(H7), C5(H5), C4(H4)
4.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C13(H13A,H13B,H13C), C19(H19A,H19B,H19C), C14(H14A,H14B,
 H14C), C17(H17A,H17B,H17C), C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C15(H15A,
 H15B,H15C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La 0.61280(2) 0.58304(2) 0.37708(2) 0.01978(9) Uani 1 1 d . . . . .
Ge1 Ge 0.33198(4) 0.53859(3) 0.43958(4) 0.01941(11) Uani 1 1 d . . . . .
K003 K 0.07329(10) 0.66239(8) 0.32215(9) 0.0300(2) Uani 1 1 d . . . . .
Si04 Si 0.21900(12) 0.37855(10) 0.17648(10) 0.0232(2) Uani 1 1 d . . . . .
Si05 Si 0.43401(12) 0.80269(10) 0.58920(11) 0.0269(3) Uani 1 1 d . . . . .
O1 O 0.0584(4) 0.8487(3) 0.2841(3) 0.0341(7) Uani 1 1 d . . . . .
C11 C 0.3896(4) 0.7036(3) 0.3566(4) 0.0227(8) Uani 1 1 d . . . . .
C20 C 0.4113(5) 0.8152(4) 0.3451(4) 0.0289(9) Uani 1 1 d . . . . .
H20A H 0.472194 0.866740 0.412086 0.043 Uiso 1 1 calc R U . . .
H20B H 0.321551 0.838555 0.328887 0.043 Uiso 1 1 calc R U . . .
H20C H 0.453941 0.810719 0.287244 0.043 Uiso 1 1 calc R U . . .
C10 C 0.3429(4) 0.6061(4) 0.2636(3) 0.0225(8) Uani 1 1 d . . . . .
C12 C 0.3979(4) 0.6895(3) 0.4591(4) 0.0219(8) Uani 1 1 d . . . . .
C9 C 0.3104(4) 0.5081(4) 0.2842(3) 0.0222(8) Uani 1 1 d . . . . .
C13 C 0.1706(5) 0.2757(4) 0.2365(4) 0.0334(10) Uani 1 1 d . . . . .
H13A H 0.254693 0.263725 0.281384 0.050 Uiso 1 1 calc R U . . .
H13B H 0.123942 0.208429 0.179131 0.050 Uiso 1 1 calc R U . . .
H13C H 0.108181 0.302021 0.279923 0.050 Uiso 1 1 calc R U . . .
C19 C 0.3187(5) 0.6124(4) 0.1502(4) 0.0294(9) Uani 1 1 d . . . . .
H19A H 0.392275 0.665247 0.150414 0.044 Uiso 1 1 calc R U . . .
H19B H 0.228588 0.633753 0.128855 0.044 Uiso 1 1 calc R U . . .
H19C H 0.319986 0.542301 0.099585 0.044 Uiso 1 1 calc R U . . .
C1 C 0.8821(5) 0.5318(4) 0.3924(5) 0.0354(11) Uani 1 1 d . . . . .
H1 H 0.928825 0.484528 0.421549 0.042 Uiso 1 1 calc R U . . .
C14 C 0.3232(5) 0.3173(4) 0.0775(4) 0.0326(10) Uani 1 1 d . . . . .
H14A H 0.332641 0.362892 0.035272 0.049 Uiso 1 1 calc R U . . .
H14B H 0.274276 0.245793 0.029898 0.049 Uiso 1 1 calc R U . . .
H14C H 0.415430 0.312069 0.117386 0.049 Uiso 1 1 calc R U . . .
C8 C 0.9015(5) 0.6366(5) 0.4703(5) 0.0390(12) Uani 1 1 d . . . . .
H8 H 0.957771 0.641896 0.538390 0.047 Uiso 1 1 calc R U . . .
C6 C 0.7765(6) 0.7689(4) 0.3897(6) 0.0445(15) Uani 1 1 d . . . . .
H6 H 0.764001 0.840940 0.416877 0.053 Uiso 1 1 calc R U . . .
C2 C 0.8107(5) 0.4815(4) 0.2831(5) 0.0334(11) Uani 1 1 d . . . . .
H2 H 0.820272 0.408611 0.256978 0.040 Uiso 1 1 calc R U . . .
C17 C 0.6074(5) 0.8974(4) 0.6307(5) 0.0339(10) Uani 1 1 d . . . . .
H17A H 0.681693 0.855400 0.622221 0.051 Uiso 1 1 calc R U . . .
H17B H 0.627098 0.943365 0.705543 0.051 Uiso 1 1 calc R U . . .
H17C H 0.601814 0.941736 0.585653 0.051 Uiso 1 1 calc R U . . .
C3 C 0.7277(5) 0.5140(5) 0.2025(4) 0.0414(13) Uani 1 1 d . . . . .
H3 H 0.690344 0.457500 0.136151 0.050 Uiso 1 1 calc R U . . .
C16 C 0.4333(6) 0.7446(5) 0.6996(4) 0.0383(11) Uani 1 1 d . . . . .
H16A H 0.338945 0.710063 0.689464 0.057 Uiso 1 1 calc R U . . .
H16B H 0.464975 0.802179 0.769190 0.057 Uiso 1 1 calc R U . . .
H16C H 0.495444 0.691836 0.696806 0.057 Uiso 1 1 calc R U . . .
C7 C 0.8557(5) 0.7356(4) 0.4696(5) 0.0404(13) Uani 1 1 d . . . . .
H7 H 0.885188 0.790374 0.537717 0.048 Uiso 1 1 calc R U . . .
C18 C 0.2937(5) 0.8916(4) 0.5865(5) 0.0426(13) Uani 1 1 d . . . . .
H18A H 0.289066 0.919941 0.528423 0.064 Uiso 1 1 calc R U . . .
H18B H 0.316708 0.950931 0.654645 0.064 Uiso 1 1 calc R U . . .
H18C H 0.203667 0.849168 0.575033 0.064 Uiso 1 1 calc R U . . .
C5 C 0.7103(5) 0.7203(5) 0.2776(6) 0.0447(15) Uani 1 1 d . . . . .
H5 H 0.671623 0.769474 0.246826 0.054 Uiso 1 1 calc R U . . .
C15 C 0.0470(5) 0.3967(4) 0.0927(4) 0.0337(10) Uani 1 1 d . . . . .
H15A H -0.006601 0.432429 0.140068 0.051 Uiso 1 1 calc R U . . .
H15B H -0.006051 0.326564 0.044765 0.051 Uiso 1 1 calc R U . . .
H15C H 0.065933 0.440246 0.050555 0.051 Uiso 1 1 calc R U . . .
C4 C 0.6890(5) 0.6153(6) 0.2014(5) 0.0432(14) Uani 1 1 d . . . . .
H4 H 0.635961 0.610788 0.132599 0.052 Uiso 1 1 calc R U . . .
C24 C 0.0299(6) 0.9533(4) 0.3429(4) 0.0367(11) Uani 1 1 d . . . . .
H24A H 0.115940 0.999166 0.394929 0.044 Uiso 1 1 calc R U . . .
H24B H -0.038825 0.944729 0.381734 0.044 Uiso 1 1 calc R U . . .
C21 C 0.0062(10) 0.8273(6) 0.1710(5) 0.064(2) Uani 1 1 d . . . . .
H21C H -0.047784 0.754162 0.133458 0.077 Uiso 0.5 1 calc R U P A 2
H21D H 0.082299 0.836739 0.138915 0.077 Uiso 0.5 1 calc R U P A 2
H21A H -0.089456 0.786406 0.143414 0.077 Uiso 0.5 1 calc R U P B 1
H21B H 0.065677 0.785375 0.132118 0.077 Uiso 0.5 1 calc R U P B 1
C23 C -0.0272(9) 1.0019(6) 0.2590(7) 0.066(2) Uani 1 1 d . . . . .
H23C H -0.093703 1.048698 0.281052 0.079 Uiso 0.5 1 calc R U P C 2
H23D H 0.048676 1.044562 0.247411 0.079 Uiso 0.5 1 calc R U P C 2
H23A H 0.013864 1.078517 0.284559 0.079 Uiso 0.5 1 calc R U P D 1
H23B H -0.129089 0.996031 0.245177 0.079 Uiso 0.5 1 calc R U P D 1
C22B C -0.0922(10) 0.9172(8) 0.1682(8) 0.033(2) Uani 0.5 1 d . . P E 2
H22A H -0.098763 0.937113 0.103949 0.039 Uiso 0.5 1 calc R U P E 2
H22B H -0.186703 0.891058 0.168873 0.039 Uiso 0.5 1 calc R U P E 2
C22 C 0.0083(15) 0.9422(13) 0.1559(12) 0.059(3) Uani 0.5 1 d . . P E 1
H22C H 0.100739 0.972360 0.154744 0.070 Uiso 0.5 1 calc R U P E 1
H22D H -0.062961 0.939724 0.091285 0.070 Uiso 0.5 1 calc R U P E 1
C25B C 0.2495(17) 0.8836(13) -0.0596(16) 0.0659(19) Uani 0.5 1 d . U P F 2
H25A H 0.152546 0.873905 -0.056024 0.079 Uiso 0.5 1 calc R U P F 2
H25B H 0.250092 0.869226 -0.134634 0.079 Uiso 0.5 1 calc R U P F 2
C28B C 0.4559(15) 0.8825(12) 0.0705(15) 0.0658(19) Uani 0.5 1 d . U P F 2
H28A H 0.449141 0.887245 0.142425 0.079 Uiso 0.5 1 calc R U P F 2
H28B H 0.540081 0.852700 0.059833 0.079 Uiso 0.5 1 calc R U P F 2
C27B C 0.4629(15) 0.9803(12) 0.0616(14) 0.0658(19) Uani 0.5 1 d . U P F 2
H27A H 0.525715 0.987159 0.017795 0.079 Uiso 0.5 1 calc R U P F 2
H27B H 0.500762 1.035841 0.133157 0.079 Uiso 0.5 1 calc R U P F 2
C26B C 0.3301(15) 0.9952(12) 0.0136(15) 0.0658(19) Uani 0.5 1 d . U P F 2
H26A H 0.336195 1.042637 -0.028324 0.079 Uiso 0.5 1 calc R U P F 2
H26B H 0.283310 1.027896 0.068584 0.079 Uiso 0.5 1 calc R U P F 2
O2A O 0.1357(9) 0.9041(7) -0.0351(7) 0.0486(18) Uani 0.5 1 d . U P G 1
C25A C 0.2425(14) 0.9748(10) 0.0596(9) 0.046(2) Uani 0.5 1 d . U P G 1
H25C H 0.202931 1.001416 0.120373 0.055 Uiso 0.5 1 calc R U P G 1
H25D H 0.283777 1.036702 0.045503 0.055 Uiso 0.5 1 calc R U P G 1
C26A C 0.3529(16) 0.9055(11) 0.0840(10) 0.053(3) Uani 0.5 1 d . U P G 1
H26C H 0.344843 0.883429 0.144953 0.064 Uiso 0.5 1 calc R U P G 1
H26D H 0.447584 0.945183 0.100946 0.064 Uiso 0.5 1 calc R U P G 1
C28A C 0.2132(12) 0.8400(10) -0.0981(10) 0.038(2) Uani 0.5 1 d . U P G 1
H28C H 0.261459 0.883330 -0.129956 0.045 Uiso 0.5 1 calc R U P G 1
H28D H 0.149393 0.779088 -0.156846 0.045 Uiso 0.5 1 calc R U P G 1
C27A C 0.318(2) 0.799(2) -0.0284(14) 0.051(3) Uani 0.5 1 d . U P G 1
H27C H 0.400543 0.786258 -0.054602 0.061 Uiso 0.5 1 calc R U P G 1
H27D H 0.277079 0.733124 -0.020156 0.061 Uiso 0.5 1 calc R U P G 1
O2B O 0.3343(17) 0.8150(14) -0.0100(15) 0.0661(19) Uani 0.5 1 d . U P F 2
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'
Ge Ge 0.1547 1.8001 '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'
La La -0.2871 2.4523 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
4 1 5 0.0828
19 -28 -30 0.1206
8 30 21 0.1074
3 -13 15 0.1400
-29 -4 -30 0.1141
-7 12 -15 0.1179
-16 30 -3 0.0798
5 -30 3 0.1166
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
Ge1 La1 Ge1 69.952(13) . 2_666 ?
C11 La1 Ge1 120.87(9) . 2_666 ?
C11 La1 Ge1 55.75(8) . . ?
C11 La1 C10 29.21(13) . . ?
C11 La1 C12 29.09(12) . . ?
C11 La1 C9 50.02(12) . . ?
C10 La1 Ge1 55.60(8) . . ?
C10 La1 Ge1 124.56(8) . 2_666 ?
C10 La1 C12 50.02(12) . . ?
C10 La1 C9 28.79(12) . . ?
C12 La1 Ge1 92.48(9) . 2_666 ?
C12 La1 Ge1 37.32(8) . . ?
C12 La1 C9 54.95(12) . . ?
C9 La1 Ge1 37.51(8) . . ?
C9 La1 Ge1 98.62(8) . 2_666 ?
C1 La1 Ge1 143.58(10) . . ?
C1 La1 Ge1 74.57(10) . 2_666 ?
C1 La1 C11 159.20(13) . . ?
C1 La1 C10 154.14(14) . . ?
C1 La1 C12 154.79(15) . . ?
C1 La1 C9 147.09(15) . . ?
C1 La1 C2 28.86(16) . . ?
C1 La1 C3 55.20(17) . . ?
C1 La1 C5 81.55(14) . . ?
C1 La1 C4 74.11(15) . . ?
C8 La1 Ge1 140.11(11) . . ?
C8 La1 Ge1 76.55(12) . 2_666 ?
C8 La1 C11 134.66(16) . . ?
C8 La1 C10 156.64(15) . . ?
C8 La1 C12 127.12(15) . . ?
C8 La1 C9 174.56(15) . . ?
C8 La1 C1 29.49(17) . . ?
C8 La1 C2 55.68(17) . . ?
C8 La1 C3 75.43(16) . . ?
C8 La1 C5 74.54(16) . . ?
C8 La1 C4 82.03(15) . . ?
C6 La1 Ge1 133.57(10) . . ?
C6 La1 Ge1 125.47(15) . 2_666 ?
C6 La1 C11 84.13(13) . . ?
C6 La1 C10 101.00(15) . . ?
C6 La1 C12 96.29(13) . . ?
C6 La1 C9 129.75(15) . . ?
C6 La1 C1 75.20(15) . . ?
C6 La1 C8 55.69(18) . . ?
C6 La1 C2 82.93(14) . . ?
C6 La1 C3 76.09(17) . . ?
C6 La1 C5 29.3(2) . . ?
C6 La1 C4 55.7(2) . . ?
C2 La1 Ge1 91.35(11) . 2_666 ?
C2 La1 Ge1 143.45(10) . . ?
C2 La1 C11 146.78(14) . . ?
C2 La1 C10 125.98(15) . . ?
C2 La1 C12 175.77(14) . . ?
C2 La1 C9 122.61(14) . . ?
C2 La1 C5 74.53(15) . . ?
C2 La1 C4 55.18(17) . . ?
C3 La1 Ge1 140.25(11) . . ?
C3 La1 Ge1 118.59(14) . 2_666 ?
C3 La1 C11 117.79(16) . . ?
C3 La1 C10 98.94(15) . . ?
C3 La1 C12 146.70(16) . . ?
C3 La1 C9 105.17(14) . . ?
C3 La1 C2 29.09(17) . . ?
C3 La1 C5 55.76(18) . . ?
C3 La1 C4 29.42(18) . . ?
C7 La1 Ge1 96.86(13) . 2_666 ?
C7 La1 Ge1 135.49(11) . . ?
C7 La1 C11 105.35(15) . . ?
C7 La1 C10 128.22(16) . . ?
C7 La1 C12 105.34(14) . . ?
C7 La1 C9 155.30(15) . . ?
C7 La1 C1 56.37(17) . . ?
C7 La1 C8 29.73(18) . . ?
C7 La1 C6 29.18(19) . . ?
C7 La1 C2 75.97(15) . . ?
C7 La1 C3 83.86(15) . . ?
C7 La1 C5 55.51(19) . . ?
C7 La1 C4 75.26(17) . . ?
C5 La1 Ge1 134.79(10) . . ?
C5 La1 Ge1 150.97(12) . 2_666 ?
C5 La1 C11 79.25(13) . . ?
C5 La1 C10 83.53(14) . . ?
C5 La1 C12 102.78(14) . . ?
C5 La1 C9 110.37(15) . . ?
C4 La1 Ge1 146.50(12) . 2_666 ?
C4 La1 Ge1 137.41(10) . . ?
C4 La1 C11 92.48(15) . . ?
C4 La1 C10 82.63(13) . . ?
C4 La1 C12 121.02(15) . . ?
C4 La1 C9 101.17(13) . . ?
C4 La1 C5 28.99(19) . . ?
La1 Ge1 La1 110.048(13) . 2_666 ?
La1 Ge1 K003 110.37(2) . . ?
La1 Ge1 K003 138.91(2) 2_666 . ?
C12 Ge1 La1 63.97(11) . . ?
C12 Ge1 La1 128.21(13) . 2_666 ?
C12 Ge1 K003 66.25(12) . . ?
C12 Ge1 C9 86.24(18) . . ?
C9 Ge1 La1 140.61(13) . 2_666 ?
C9 Ge1 La1 64.39(12) . . ?
C9 Ge1 K003 66.91(12) . . ?
Ge1 K003 C6 134.97(11) . 1_455 ?
Ge1 K003 C3 118.10(11) . 1_455 ?
O1 K003 Ge1 137.48(8) . . ?
O1 K003 C11 89.07(11) . . ?
O1 K003 C10 101.04(11) . . ?
O1 K003 C12 104.16(11) . . ?
O1 K003 C9 126.93(11) . . ?
O1 K003 C1 131.78(12) . 1_455 ?
O1 K003 C8 112.13(14) . 1_455 ?
O1 K003 C6 70.26(11) . 1_455 ?
O1 K003 C2 125.83(12) . 1_455 ?
O1 K003 C3 104.33(13) . 1_455 ?
O1 K003 C7 86.59(13) . 1_455 ?
C11 K003 Ge1 50.67(8) . . ?
C11 K003 C10 27.23(12) . . ?
C11 K003 C12 26.32(11) . . ?
C11 K003 C9 45.28(11) . . ?
C11 K003 C6 146.54(13) . 1_455 ?
C11 K003 C2 143.84(12) . 1_455 ?
C11 K003 C3 155.60(13) . 1_455 ?
C11 K003 C7 136.37(13) . 1_455 ?
C10 K003 Ge1 50.49(8) . . ?
C10 K003 C12 45.31(11) . . ?
C10 K003 C9 25.97(11) . . ?
C10 K003 C6 171.04(12) . 1_455 ?
C10 K003 C2 122.79(12) . 1_455 ?
C10 K003 C3 128.49(13) . 1_455 ?
C10 K003 C7 159.84(14) . 1_455 ?
C12 K003 Ge1 33.55(7) . . ?
C12 K003 C9 48.72(11) . . ?
C12 K003 C6 133.31(14) . 1_455 ?
C12 K003 C3 151.49(13) . 1_455 ?
C12 K003 C7 114.86(13) . 1_455 ?
C9 K003 Ge1 33.70(8) . . ?
C9 K003 C6 162.81(12) . 1_455 ?
C9 K003 C3 112.04(13) . 1_455 ?
C9 K003 C7 143.16(14) . 1_455 ?
C1 K003 Ge1 84.22(9) 1_455 . ?
C1 K003 C11 134.56(13) 1_455 . ?
C1 K003 C10 127.13(13) 1_455 . ?
C1 K003 C12 110.99(13) 1_455 . ?
C1 K003 C9 101.17(12) 1_455 . ?
C1 K003 C8 27.38(16) 1_455 1_455 ?
C1 K003 C6 61.67(12) 1_455 1_455 ?
C1 K003 C2 25.68(14) 1_455 1_455 ?
C1 K003 C3 45.91(14) 1_455 1_455 ?
C1 K003 C7 49.17(14) 1_455 1_455 ?
C8 K003 Ge1 90.95(11) 1_455 . ?
C8 K003 C11 131.51(13) 1_455 . ?
C8 K003 C10 141.34(14) 1_455 . ?
C8 K003 C12 105.32(13) 1_455 . ?
C8 K003 C9 118.54(14) 1_455 . ?
C8 K003 C6 45.41(15) 1_455 1_455 ?
C8 K003 C2 49.38(15) 1_455 1_455 ?
C8 K003 C3 62.24(13) 1_455 1_455 ?
C8 K003 C7 25.57(15) 1_455 1_455 ?
C2 K003 Ge1 96.45(10) 1_455 . ?
C2 K003 C12 128.82(12) 1_455 . ?
C2 K003 C9 99.56(11) 1_455 . ?
C2 K003 C6 65.69(11) 1_455 1_455 ?
C2 K003 C3 23.45(14) 1_455 1_455 ?
C2 K003 C7 63.55(12) 1_455 1_455 ?
C3 K003 C6 57.79(13) 1_455 1_455 ?
C7 K003 Ge1 112.05(12) 1_455 . ?
C7 K003 C6 22.99(15) 1_455 1_455 ?
C7 K003 C3 65.89(12) 1_455 1_455 ?
C9 Si04 C13 110.6(2) . . ?
C9 Si04 C14 114.5(2) . . ?
C9 Si04 C15 110.7(2) . . ?
C13 Si04 C14 108.5(2) . . ?
C13 Si04 C15 105.6(2) . . ?
C15 Si04 C14 106.5(2) . . ?
C12 Si05 C17 115.3(2) . . ?
C12 Si05 C16 108.6(2) . . ?
C12 Si05 C18 111.4(2) . . ?
C17 Si05 C18 105.7(2) . . ?
C16 Si05 C17 107.7(2) . . ?
C16 Si05 C18 107.8(3) . . ?
C24 O1 K003 134.0(3) . . ?
C21 O1 K003 110.0(3) . . ?
C21 O1 C24 109.3(4) . . ?
La1 C11 K003 136.54(15) . . ?
C20 C11 La1 121.6(3) . . ?
C20 C11 K003 101.4(2) . . ?
C10 C11 La1 75.6(2) . . ?
C10 C11 K003 76.9(2) . . ?
C10 C11 C20 121.5(4) . . ?
C10 C11 C12 115.2(4) . . ?
C12 C11 La1 77.7(2) . . ?
C12 C11 K003 84.6(2) . . ?
C12 C11 C20 122.9(4) . . ?
C11 C20 H20A 109.5 . . ?
C11 C20 H20B 109.5 . . ?
C11 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
La1 C10 K003 135.71(15) . . ?
C11 C10 La1 75.2(2) . . ?
C11 C10 K003 75.9(2) . . ?
C11 C10 C19 119.8(4) . . ?
C9 C10 La1 78.3(2) . . ?
C9 C10 K003 85.3(2) . . ?
C9 C10 C11 116.2(4) . . ?
C9 C10 C19 123.8(4) . . ?
C19 C10 La1 119.9(2) . . ?
C19 C10 K003 103.4(2) . . ?
La1 C12 K003 125.68(15) . . ?
Ge1 C12 La1 78.70(13) . . ?
Ge1 C12 K003 80.20(13) . . ?
Si05 C12 La1 124.20(19) . . ?
Si05 C12 Ge1 123.6(2) . . ?
Si05 C12 K003 109.18(16) . . ?
C11 C12 La1 73.3(2) . . ?
C11 C12 Ge1 111.4(3) . . ?
C11 C12 K003 69.1(2) . . ?
C11 C12 Si05 124.1(3) . . ?
La1 C9 K003 124.21(14) . . ?
Ge1 C9 La1 78.10(13) . . ?
Ge1 C9 K003 79.39(13) . . ?
Si04 C9 La1 127.82(19) . . ?
Si04 C9 Ge1 124.3(2) . . ?
Si04 C9 K003 107.02(16) . . ?
C10 C9 La1 72.9(2) . . ?
C10 C9 Ge1 110.8(3) . . ?
C10 C9 K003 68.7(2) . . ?
C10 C9 Si04 123.3(3) . . ?
Si04 C13 H13A 109.5 . . ?
Si04 C13 H13B 109.5 . . ?
Si04 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C19 H19A 109.5 . . ?
C10 C19 H19B 109.5 . . ?
C10 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
La1 C1 K003 116.09(16) . 1_655 ?
La1 C1 H1 132.3 . . ?
K003 C1 H1 111.3 1_655 . ?
C8 C1 La1 74.7(3) . . ?
C8 C1 K003 77.6(3) . 1_655 ?
C8 C1 H1 112.1 . . ?
C2 C1 La1 76.0(3) . . ?
C2 C1 K003 86.6(3) . 1_655 ?
C2 C1 H1 112.1 . . ?
C2 C1 C8 135.9(5) . . ?
Si04 C14 H14A 109.5 . . ?
Si04 C14 H14B 109.5 . . ?
Si04 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
La1 C8 K003 115.49(19) . 1_655 ?
La1 C8 H8 132.0 . . ?
K003 C8 H8 112.2 1_655 . ?
C1 C8 La1 75.8(3) . . ?
C1 C8 K003 75.0(3) . 1_655 ?
C1 C8 H8 112.4 . . ?
C1 C8 C7 135.1(5) . . ?
C7 C8 La1 74.5(3) . . ?
C7 C8 K003 88.3(3) . 1_655 ?
C7 C8 H8 112.4 . . ?
La1 C6 K003 100.61(15) . 1_655 ?
La1 C6 H6 128.7 . . ?
K003 C6 H6 129.8 1_655 . ?
C7 C6 La1 75.3(3) . . ?
C7 C6 K003 67.4(3) . 1_655 ?
C7 C6 H6 112.2 . . ?
C7 C6 C5 135.6(5) . . ?
C5 C6 La1 77.3(3) . . ?
C5 C6 K003 84.3(3) . 1_655 ?
C5 C6 H6 112.2 . . ?
La1 C2 K003 108.75(15) . 1_655 ?
La1 C2 H2 132.0 . . ?
K003 C2 H2 118.0 1_655 . ?
C1 C2 La1 75.1(3) . . ?
C1 C2 K003 67.7(3) . 1_655 ?
C1 C2 H2 112.3 . . ?
C1 C2 C3 135.4(5) . . ?
C3 C2 La1 75.5(3) . . ?
C3 C2 K003 91.3(3) . 1_655 ?
C3 C2 H2 112.3 . . ?
Si05 C17 H17A 109.5 . . ?
Si05 C17 H17B 109.5 . . ?
Si05 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
La1 C3 K003 100.46(16) . 1_655 ?
La1 C3 H3 129.0 . . ?
K003 C3 H3 129.5 1_655 . ?
C2 C3 La1 75.5(3) . . ?
C2 C3 K003 65.2(3) . 1_655 ?
C2 C3 H3 113.4 . . ?
C2 C3 C4 133.1(5) . . ?
C4 C3 La1 75.5(3) . . ?
C4 C3 K003 85.0(3) . 1_655 ?
C4 C3 H3 113.4 . . ?
Si05 C16 H16A 109.5 . . ?
Si05 C16 H16B 109.5 . . ?
Si05 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
La1 C7 K003 107.67(17) . 1_655 ?
La1 C7 H7 129.3 . . ?
K003 C7 H7 121.7 1_655 . ?
C8 C7 La1 75.7(3) . . ?
C8 C7 K003 66.1(3) . 1_655 ?
C8 C7 H7 113.1 . . ?
C6 C7 La1 75.5(3) . . ?
C6 C7 K003 89.6(3) . 1_655 ?
C6 C7 C8 133.9(5) . . ?
C6 C7 H7 113.1 . . ?
Si05 C18 H18A 109.5 . . ?
Si05 C18 H18B 109.5 . . ?
Si05 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
La1 C5 H5 134.8 . . ?
C6 C5 La1 73.3(3) . . ?
C6 C5 H5 112.6 . . ?
C4 C5 La1 75.3(3) . . ?
C4 C5 C6 134.8(5) . . ?
C4 C5 H5 112.6 . . ?
Si04 C15 H15A 109.5 . . ?
Si04 C15 H15B 109.5 . . ?
Si04 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
La1 C4 H4 132.4 . . ?
C3 C4 La1 75.0(3) . . ?
C3 C4 H4 112.0 . . ?
C5 C4 La1 75.8(3) . . ?
C5 C4 C3 136.1(5) . . ?
C5 C4 H4 112.0 . . ?
O1 C24 H24A 110.6 . . ?
O1 C24 H24B 110.6 . . ?
O1 C24 C23 105.5(5) . . ?
H24A C24 H24B 108.8 . . ?
C23 C24 H24A 110.6 . . ?
C23 C24 H24B 110.6 . . ?
O1 C21 H21C 111.4 . . ?
O1 C21 H21D 111.4 . . ?
O1 C21 H21A 110.5 . . ?
O1 C21 H21B 110.5 . . ?
O1 C21 C22B 101.8(5) . . ?
O1 C21 C22 106.3(7) . . ?
H21C C21 H21D 109.3 . . ?
H21A C21 H21B 108.7 . . ?
C22B C21 H21C 111.4 . . ?
C22B C21 H21D 111.4 . . ?
C22 C21 H21A 110.5 . . ?
C22 C21 H21B 110.5 . . ?
C24 C23 H23C 110.6 . . ?
C24 C23 H23D 110.6 . . ?
C24 C23 H23A 109.9 . . ?
C24 C23 H23B 109.9 . . ?
C24 C23 C22 109.0(7) . . ?
H23C C23 H23D 108.8 . . ?
H23A C23 H23B 108.3 . . ?
C22B C23 C24 105.5(6) . . ?
C22B C23 H23C 110.6 . . ?
C22B C23 H23D 110.6 . . ?
C22 C23 H23A 109.9 . . ?
C22 C23 H23B 109.9 . . ?
C21 C22B H22A 111.0 . . ?
C21 C22B H22B 111.0 . . ?
C23 C22B C21 104.0(7) . . ?
C23 C22B H22A 111.0 . . ?
C23 C22B H22B 111.0 . . ?
H22A C22B H22B 109.0 . . ?
C21 C22 H22C 112.3 . . ?
C21 C22 H22D 112.3 . . ?
C23 C22 C21 97.2(9) . . ?
C23 C22 H22C 112.3 . . ?
C23 C22 H22D 112.3 . . ?
H22C C22 H22D 109.9 . . ?
H25A C25B H25B 109.5 . . ?
C26B C25B H25A 111.8 . . ?
C26B C25B H25B 111.8 . . ?
O2B C25B H25A 111.8 . . ?
O2B C25B H25B 111.8 . . ?
O2B C25B C26B 99.9(13) . . ?
H28A C28B H28B 108.5 . . ?
C27B C28B H28A 110.2 . . ?
C27B C28B H28B 110.2 . . ?
C27B C28B O2B 107.7(14) . . ?
O2B C28B H28A 110.2 . . ?
O2B C28B H28B 110.2 . . ?
C28B C27B H27A 109.7 . . ?
C28B C27B H27B 109.7 . . ?
C28B C27B C26B 109.8(13) . . ?
H27A C27B H27B 108.2 . . ?
C26B C27B H27A 109.7 . . ?
C26B C27B H27B 109.7 . . ?
C25B C26B H26A 110.5 . . ?
C25B C26B H26B 110.5 . . ?
C27B C26B C25B 106.3(14) . . ?
C27B C26B H26A 110.5 . . ?
C27B C26B H26B 110.5 . . ?
H26A C26B H26B 108.7 . . ?
C28A O2A C25A 103.6(9) . . ?
O2A C25A H25C 110.7 . . ?
O2A C25A H25D 110.7 . . ?
O2A C25A C26A 105.4(10) . . ?
H25C C25A H25D 108.8 . . ?
C26A C25A H25C 110.7 . . ?
C26A C25A H25D 110.7 . . ?
C25A C26A H26C 110.8 . . ?
C25A C26A H26D 110.8 . . ?
C25A C26A C27A 104.6(13) . . ?
H26C C26A H26D 108.9 . . ?
C27A C26A H26C 110.8 . . ?
C27A C26A H26D 110.8 . . ?
O2A C28A H28C 109.8 . . ?
O2A C28A H28D 109.8 . . ?
O2A C28A C27A 109.5(10) . . ?
H28C C28A H28D 108.2 . . ?
C27A C28A H28C 109.8 . . ?
C27A C28A H28D 109.8 . . ?
C26A C27A H27C 112.3 . . ?
C26A C27A H27D 112.3 . . ?
C28A C27A C26A 97.4(15) . . ?
C28A C27A H27C 112.3 . . ?
C28A C27A H27D 112.3 . . ?
H27C C27A H27D 109.9 . . ?
C28B O2B C25B 108.8(14) . . ?
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
La1 Ge1 3.3048(5) 2_666 ?
La1 Ge1 3.1461(4) . ?
La1 C11 2.826(4) . ?
La1 C10 2.830(4) . ?
La1 C12 2.883(4) . ?
La1 C9 2.899(4) . ?
La1 C1 2.772(4) . ?
La1 C8 2.757(5) . ?
La1 C6 2.744(5) . ?
La1 C2 2.783(4) . ?
La1 C3 2.783(5) . ?
La1 C7 2.742(5) . ?
La1 C5 2.795(5) . ?
La1 C4 2.789(5) . ?
Ge1 K003 3.4681(11) . ?
Ge1 C12 1.945(4) . ?
Ge1 C9 1.958(4) . ?
K003 O1 2.657(4) . ?
K003 C11 3.022(4) . ?
K003 C10 3.035(4) . ?
K003 C12 3.221(4) . ?
K003 C9 3.246(4) . ?
K003 C1 2.955(5) 1_455 ?
K003 C8 2.989(5) 1_455 ?
K003 C6 3.538(5) 1_455 ?
K003 C2 3.189(5) 1_455 ?
K003 C3 3.511(5) 1_455 ?
K003 C7 3.267(5) 1_455 ?
Si04 C9 1.837(5) . ?
Si04 C13 1.861(5) . ?
Si04 C14 1.897(5) . ?
Si04 C15 1.879(5) . ?
Si05 C12 1.838(4) . ?
Si05 C17 1.881(5) . ?
Si05 C16 1.874(5) . ?
Si05 C18 1.884(5) . ?
O1 C24 1.440(6) . ?
O1 C21 1.413(7) . ?
C11 C20 1.522(6) . ?
C11 C10 1.426(6) . ?
C11 C12 1.435(6) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C10 C9 1.426(6) . ?
C10 C19 1.519(6) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C1 H1 0.9300 . ?
C1 C8 1.407(8) . ?
C1 C2 1.384(8) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C8 H8 0.9300 . ?
C8 C7 1.411(8) . ?
C6 H6 0.9300 . ?
C6 C7 1.382(9) . ?
C6 C5 1.404(9) . ?
C2 H2 0.9300 . ?
C2 C3 1.398(8) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C3 H3 0.9300 . ?
C3 C4 1.415(9) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C7 H7 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C5 H5 0.9300 . ?
C5 C4 1.398(9) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C4 H4 0.9300 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C23 1.487(9) . ?
C21 H21C 0.9700 . ?
C21 H21D 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22B 1.591(12) . ?
C21 C22 1.580(17) . ?
C23 H23C 0.9700 . ?
C23 H23D 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C22B 1.339(12) . ?
C23 C22 1.503(16) . ?
C22B H22A 0.9700 . ?
C22B H22B 0.9700 . ?
C22 H22C 0.9700 . ?
C22 H22D 0.9700 . ?
C25B H25A 0.9700 . ?
C25B H25B 0.9700 . ?
C25B C26B 1.51(2) . ?
C25B O2B 1.48(2) . ?
C28B H28A 0.9700 . ?
C28B H28B 0.9700 . ?
C28B C27B 1.32(2) . ?
C28B O2B 1.41(2) . ?
C27B H27A 0.9700 . ?
C27B H27B 0.9700 . ?
C27B C26B 1.376(19) . ?
C26B H26A 0.9700 . ?
C26B H26B 0.9700 . ?
O2A C25A 1.432(15) . ?
O2A C28A 1.407(13) . ?
C25A H25C 0.9700 . ?
C25A H25D 0.9700 . ?
C25A C26A 1.517(18) . ?
C26A H26C 0.9700 . ?
C26A H26D 0.9700 . ?
C26A C27A 1.65(2) . ?
C28A H28C 0.9700 . ?
C28A H28D 0.9700 . ?
C28A C27A 1.48(3) . ?
C27A H27C 0.9700 . ?
C27A H27D 0.9700 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
La1 C11 C10 K003 146.06(11) . . . . ?
La1 C11 C10 C9 68.7(3) . . . . ?
La1 C11 C10 C19 -116.4(3) . . . . ?
La1 C11 C12 Ge1 -70.29(19) . . . . ?
La1 C11 C12 K003 -140.09(12) . . . . ?
La1 C11 C12 Si05 120.3(3) . . . . ?
La1 C10 C9 Ge1 69.68(19) . . . . ?
La1 C10 C9 K003 138.64(12) . . . . ?
La1 C10 C9 Si04 -124.4(3) . . . . ?
La1 C1 C8 K003 -121.81(13) . . . 1_655 ?
La1 C1 C8 C7 -50.0(5) . . . . ?
La1 C1 C2 K003 117.95(13) . . . 1_655 ?
La1 C1 C2 C3 50.3(5) . . . . ?
La1 C8 C7 K003 -117.07(15) . . . 1_655 ?
La1 C8 C7 C6 -52.9(5) . . . . ?
La1 C6 C7 K003 108.38(14) . . . 1_655 ?
La1 C6 C7 C8 53.0(5) . . . . ?
La1 C6 C5 C4 -47.8(5) . . . . ?
La1 C2 C3 K003 109.04(13) . . . 1_655 ?
La1 C2 C3 C4 53.4(5) . . . . ?
La1 C3 C4 C5 49.9(5) . . . . ?
La1 C5 C4 C3 -49.7(5) . . . . ?
K003 O1 C24 C23 -154.4(4) . . . . ?
K003 O1 C21 C22B 141.7(5) . . . . ?
K003 O1 C21 C22 -177.2(6) . . . . ?
K003 C11 C10 La1 -146.06(11) . . . . ?
K003 C11 C10 C9 -77.4(3) . . . . ?
K003 C11 C10 C19 97.6(3) . . . . ?
K003 C11 C12 La1 140.09(12) . . . . ?
K003 C11 C12 Ge1 69.8(2) . . . . ?
K003 C11 C12 Si05 -99.6(3) . . . . ?
K003 C10 C9 La1 -138.64(12) . . . . ?
K003 C10 C9 Ge1 -69.0(2) . . . . ?
K003 C10 C9 Si04 96.9(3) . . . . ?
K003 C1 C8 La1 121.81(13) 1_655 . . . ?
K003 C1 C8 C7 71.8(6) 1_655 . . . ?
K003 C1 C2 La1 -117.95(13) 1_655 . . . ?
K003 C1 C2 C3 -67.6(5) 1_655 . . . ?
K003 C8 C7 La1 117.07(15) 1_655 . . . ?
K003 C8 C7 C6 64.1(6) 1_655 . . . ?
K003 C6 C7 La1 -108.38(14) 1_655 . . . ?
K003 C6 C7 C8 -55.4(5) 1_655 . . . ?
K003 C6 C5 La1 102.25(11) 1_655 . . . ?
K003 C6 C5 C4 54.5(6) 1_655 . . . ?
K003 C2 C3 La1 -109.04(13) 1_655 . . . ?
K003 C2 C3 C4 -55.7(5) 1_655 . . . ?
K003 C3 C4 La1 -102.18(12) 1_655 . . . ?
K003 C3 C4 C5 -52.3(6) 1_655 . . . ?
O1 C24 C23 C22B 29.5(8) . . . . ?
O1 C24 C23 C22 -17.1(9) . . . . ?
O1 C21 C22B C23 32.8(9) . . . . ?
O1 C21 C22 C23 -34.7(10) . . . . ?
C11 C10 C9 La1 -66.9(3) . . . . ?
C11 C10 C9 Ge1 2.8(4) . . . . ?
C11 C10 C9 K003 71.7(3) . . . . ?
C11 C10 C9 Si04 168.6(3) . . . . ?
C20 C11 C10 La1 118.5(3) . . . . ?
C20 C11 C10 K003 -95.4(3) . . . . ?
C20 C11 C10 C9 -172.8(4) . . . . ?
C20 C11 C10 C19 2.2(6) . . . . ?
C20 C11 C12 La1 -119.8(4) . . . . ?
C20 C11 C12 Ge1 169.9(3) . . . . ?
C20 C11 C12 K003 100.1(4) . . . . ?
C20 C11 C12 Si05 0.5(5) . . . . ?
C10 C11 C12 La1 67.3(3) . . . . ?
C10 C11 C12 Ge1 -3.0(4) . . . . ?
C10 C11 C12 K003 -72.8(3) . . . . ?
C10 C11 C12 Si05 -172.3(3) . . . . ?
C12 C11 C10 La1 -68.6(3) . . . . ?
C12 C11 C10 K003 77.5(3) . . . . ?
C12 C11 C10 C9 0.1(5) . . . . ?
C12 C11 C10 C19 175.1(3) . . . . ?
C13 Si04 C9 La1 95.2(3) . . . . ?
C13 Si04 C9 Ge1 -7.1(3) . . . . ?
C13 Si04 C9 K003 -95.7(2) . . . . ?
C13 Si04 C9 C10 -171.1(3) . . . . ?
C19 C10 C9 La1 118.3(4) . . . . ?
C19 C10 C9 Ge1 -172.0(3) . . . . ?
C19 C10 C9 K003 -103.0(4) . . . . ?
C19 C10 C9 Si04 -6.1(5) . . . . ?
C1 C8 C7 La1 50.4(5) . . . . ?
C1 C8 C7 K003 -66.6(5) . . . 1_655 ?
C1 C8 C7 C6 -2.5(10) . . . . ?
C1 C2 C3 La1 -50.2(5) . . . . ?
C1 C2 C3 K003 58.8(5) . . . 1_655 ?
C1 C2 C3 C4 3.2(9) . . . . ?
C14 Si04 C9 La1 -27.7(3) . . . . ?
C14 Si04 C9 Ge1 -130.0(3) . . . . ?
C14 Si04 C9 K003 141.40(19) . . . . ?
C14 Si04 C9 C10 66.0(4) . . . . ?
C8 C1 C2 La1 -49.6(5) . . . . ?
C8 C1 C2 K003 68.4(5) . . . 1_655 ?
C8 C1 C2 C3 0.7(9) . . . . ?
C6 C5 C4 La1 47.2(5) . . . . ?
C6 C5 C4 C3 -2.5(10) . . . . ?
C2 C1 C8 La1 50.0(5) . . . . ?
C2 C1 C8 K003 -71.8(5) . . . 1_655 ?
C2 C1 C8 C7 0.0(10) . . . . ?
C2 C3 C4 La1 -53.4(5) . . . . ?
C2 C3 C4 C5 -3.5(9) . . . . ?
C17 Si05 C12 La1 32.8(3) . . . . ?
C17 Si05 C12 Ge1 132.5(3) . . . . ?
C17 Si05 C12 K003 -136.7(2) . . . . ?
C17 Si05 C12 C11 -59.5(4) . . . . ?
C16 Si05 C12 La1 -88.2(3) . . . . ?
C16 Si05 C12 Ge1 11.5(3) . . . . ?
C16 Si05 C12 K003 102.4(2) . . . . ?
C16 Si05 C12 C11 179.6(3) . . . . ?
C7 C6 C5 La1 53.1(5) . . . . ?
C7 C6 C5 C4 5.3(10) . . . . ?
C18 Si05 C12 La1 153.2(2) . . . . ?
C18 Si05 C12 Ge1 -107.1(3) . . . . ?
C18 Si05 C12 K003 -16.2(3) . . . . ?
C18 Si05 C12 C11 61.0(4) . . . . ?
C5 C6 C7 La1 -53.8(5) . . . . ?
C5 C6 C7 K003 54.6(6) . . . 1_655 ?
C5 C6 C7 C8 -0.8(10) . . . . ?
C15 Si04 C9 La1 -148.1(2) . . . . ?
C15 Si04 C9 Ge1 109.6(3) . . . . ?
C15 Si04 C9 K003 21.0(2) . . . . ?
C15 Si04 C9 C10 -54.4(4) . . . . ?
C24 O1 C21 C22B -14.0(7) . . . . ?
C24 O1 C21 C22 27.1(9) . . . . ?
C24 C23 C22B C21 -37.4(9) . . . . ?
C24 C23 C22 C21 30.6(10) . . . . ?
C21 O1 C24 C23 -7.0(7) . . . . ?
C28B C27B C26B C25B -29(2) . . . . ?
C27B C28B O2B C25B -10(2) . . . . ?
C26B C25B O2B C28B -7.0(19) . . . . ?
O2A C25A C26A C27A 16.0(15) . . . . ?
O2A C28A C27A C26A -34.0(16) . . . . ?
C25A O2A C28A C27A 47.3(14) . . . . ?
C25A C26A C27A C28A 9.7(16) . . . . ?
C28A O2A C25A C26A -37.3(12) . . . . ?
O2B C25B C26B C27B 20.8(19) . . . . ?
O2B C28B C27B C26B 24(2) . . . . ?
