# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_lmmxf304a
_database_code_depnum_ccdc_archive 'CCDC 2173290'
loop_
_audit_author_name
_audit_author_address
'Luca Muenzfeld'
;Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2022-05-17 deposited with the CCDC.	2022-06-17 downloaded from the CCDC.
;
_audit_creation_date             2021-10-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
roesky@kit.edu
luca.muenzfeld@kit.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H60 K La O3 Si3, 1.5(C4 H8 O)'
_chemical_formula_sum            'C48 H72 K La O4.50 Si3'
_chemical_formula_weight         983.33
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_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'

_cell_length_a                   15.4366(9)
_cell_length_b                   21.1309(11)
_cell_length_c                   15.9329(9)
_cell_angle_alpha                90
_cell_angle_beta                 107.727(5)
_cell_angle_gamma                90
_cell_volume                     4950.4(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    50007
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.63
_cell_measurement_theta_min      1.65
_shelx_estimated_absorpt_T_max   0.638
_shelx_estimated_absorpt_T_min   0.512
_exptl_absorpt_coefficient_mu    1.060
_exptl_absorpt_correction_T_max  0.4227
_exptl_absorpt_correction_T_min  0.2810
_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_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             2056
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 1 0 0.2890
-6 -5 0 0.1770
-4 5 5 0.3740
1 -1 -1 0.3560
-3 5 0 0.1730
3 -5 0 0.2240
0 5 -6 0.2930
-2 -1 6 0.3800
1 -2 1 0.3140
-4 5 2 0.2610
-3 -1 1 0.2120

_exptl_crystal_size_max          0.73
_exptl_crystal_size_mid          0.571
_exptl_crystal_size_min          0.466
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0180
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            36418
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.509
_diffrn_reflns_theta_min         1.652
_diffrn_ambient_temperature      150
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
 193 frames, detector distance = 100 mm
;
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, multiple pinhole'
_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_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.000
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11376
_reflns_number_total             13702
_reflns_special_details          'Friedel pairs have been merged'
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
X-Area Recipe 1.34.0.0 (STOE, 2019)
;
_computing_data_collection       
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_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)'
_refine_diff_density_max         1.157
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     592
_refine_ls_number_reflns         13702
_refine_ls_number_restraints     184
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0305
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0431P)²+3.1039P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0767
_refine_ls_wR_factor_ref         0.0809
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C39A-C40A = C41A-C42A
 1.53 with sigma of 0.02
 C39B-C40B = C41B-C42B
 1.53 with sigma of 0.02
 C40A-C41A
 1.54 with sigma of 0.02
 O3B-C39B = O3B-C42B
 1.44 with sigma of 0.02
 O3A-C39A = O3A-C42A
 1.44 with sigma of 0.02
 C40B-C41B
 1.54 with sigma of 0.02
 O1-C31 = O1-C34
 1.44 with sigma of 0.02
 O3B-C40B = O3B-C41B = C39B-C41B = C40B-C42B
 2.38 with sigma of 0.04
 O3A-C40A = O3A-C41A = C39A-C41A = C40A-C42A
 2.38 with sigma of 0.04
 O3B-C39B \\sim O3B-C42B
 with sigma of 0.02
 C48-C47 \\sim C49-C50
 with sigma of 0.02
 C40B-C42B \\sim C39B-C41B
 with sigma of 0.04
 C39B-C40B \\sim C40B-C41B \\sim C41B-C42B
 with sigma of 0.02
 C39A-C40A \\sim C40A-C41A \\sim C41A-C42A
 with sigma of 0.02
 C40A-C42A \\sim C39A-C41A
 with sigma of 0.04
 O3A-C39A \\sim O3A-C42A
 with sigma of 0.02
 O3A-C40A \\sim O3A-C41A
 with sigma of 0.04
 O3B-C40B \\sim O3B-C41B
 with sigma of 0.04
 O1-C31 \\sim O1-C34
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C50 \\sim O5 \\sim C47 \\sim C48 \\sim C49: within 2A with sigma of 0.1 and
sigma for terminal atoms of 0.2 within 2A
C50 \\sim C49 \\sim O5 \\sim C47 \\sim C48: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
O3A \\sim C39A \\sim C40A \\sim C41A \\sim C42A: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
Uanis(C39B) \\sim Ueq, Uanis(O3B) \\sim Ueq, Uanis(C40B) \\sim Ueq, Uanis(C41B)
\\sim Ueq, Uanis(C42B) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
4. Rigid body (RIGU) restrains
 O3B, C39B, C40B, C41B, C42B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O3A, C39A, C40A, C41A, C42A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: C50(0.5) H50A(0.5) H50B(0.5) O5(0.5) C49(0.5) H49A(0.5) H49B(0.5)
 C47(0.5) H47A(0.5) H47B(0.5) C48(0.5) H48A(0.5) H48B(0.5) O3A(0.5) C39A(0.5)
 H39A(0.5) H39B(0.5) C40A(0.5) H40A(0.5) H40B(0.5) C41A(0.5) H41A(0.5)
 H41B(0.5) C42A(0.5) H42A(0.5) H42B(0.5) O3B(0.5) C39B(0.5) H39C(0.5) H39D(0.5)
 C40B(0.5) H40C(0.5) H40D(0.5) C41B(0.5) H41C(0.5) H41D(0.5) C42B(0.5)
 H42C(0.5) H42D(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C35(H35A,H35B), C36(H36A,H36B), C46(H46A,H46B), C45(H45A,H45B), C43(H43A,
 H43B), C44(H44A,H44B), C38(H38A,H38B), C37(H37A,H37B), C50(H50A,H50B),
 C49(H49A,H49B), C47(H47A,H47B), C48(H48A,H48B), C39A(H39A,H39B), C40A(H40A,
 H40B), C41A(H41A,H41B), C42A(H42A,H42B), C39B(H39C,H39D), C40B(H40C,H40D),
 C41B(H41C,H41D), C42B(H42C,H42D), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,
 H33B), C34(H34A,H34B)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C26(H26), C7(H7), C6(H6), C8(H8), C3(H3), C5(H5), C30(H30), C20(H20),
 C4(H4), C21(H21), C24(H24), C28(H28), C1(H1), C27(H27), C23(H23), C29(H29),
 C22(H22)
6.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C15(H15A,H15B,H15C), C14(H14A,H14B,H14C), C16(H16A,H16B,
 H16C), C13(H13A,H13B,H13C), C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.53398(2) 0.43729(2) 0.87331(2) 0.02373(4) Uani 1 1 d . . . . .
Si1 Si 0.38457(4) 0.51242(2) 0.92221(3) 0.02238(10) Uani 1 1 d . . . . .
Si2 Si 0.26555(4) 0.37973(3) 0.88790(4) 0.02971(12) Uani 1 1 d . . . . .
K1 K 0.75170(5) 0.31748(3) 0.79721(5) 0.05785(17) Uani 1 1 d . . . . .
Si3 Si 0.46669(4) 0.62419(3) 0.82576(4) 0.02538(11) Uani 1 1 d . . . . .
C9 C 0.34001(13) 0.43917(9) 0.85802(12) 0.0248(4) Uani 1 1 d . . . . .
C2 C 0.67002(19) 0.34671(14) 0.94658(16) 0.0468(7) Uani 1 1 d . . . . .
H2 H 0.688934 0.328137 1.003578 0.056 Uiso 1 1 calc R U . . .
C26 C 0.32689(17) 0.58148(12) 0.62698(15) 0.0377(5) Uani 1 1 d . . . . .
H26 H 0.304994 0.607073 0.665185 0.045 Uiso 1 1 calc R U . . .
C18 C 0.55921(17) 0.62024(11) 0.77166(16) 0.0374(5) Uani 1 1 d . . . . .
H18A H 0.603627 0.587841 0.800779 0.056 Uiso 1 1 calc R U . . .
H18B H 0.589569 0.661429 0.776743 0.056 Uiso 1 1 calc R U . . .
H18C H 0.532642 0.609404 0.709274 0.056 Uiso 1 1 calc R U . . .
C25 C 0.37029(14) 0.52470(11) 0.65824(13) 0.0300(4) Uani 1 1 d . . . . .
C7 C 0.6630(2) 0.45366(14) 0.7849(2) 0.0590(9) Uani 1 1 d . . . . .
H7 H 0.677398 0.490715 0.758173 0.071 Uiso 1 1 calc R U . . .
C6 C 0.5951(2) 0.41873(17) 0.72802(19) 0.0562(8) Uani 1 1 d . . . . .
H6 H 0.574375 0.437301 0.671087 0.067 Uiso 1 1 calc R U . . .
C15 C 0.25406(19) 0.39891(13) 0.99921(16) 0.0441(6) Uani 1 1 d . . . . .
H15A H 0.314497 0.400105 1.042927 0.066 Uiso 1 1 calc R U . . .
H15B H 0.217058 0.366382 1.015787 0.066 Uiso 1 1 calc R U . . .
H15C H 0.224643 0.440242 0.996950 0.066 Uiso 1 1 calc R U . . .
C12 C 0.41224(13) 0.54606(9) 0.82582(12) 0.0239(4) Uani 1 1 d . . . . .
C8 C 0.7162(2) 0.44748(13) 0.8738(3) 0.0562(8) Uani 1 1 d . . . . .
H8 H 0.758874 0.480853 0.893187 0.067 Uiso 1 1 calc R U . . .
C11 C 0.37919(13) 0.50518(9) 0.75096(12) 0.0245(4) Uani 1 1 d . . . . .
C19 C 0.28838(15) 0.40484(10) 0.69524(13) 0.0310(4) Uani 1 1 d . . . . .
C35 C 0.8836(3) 0.30820(16) 0.6410(2) 0.0691(10) Uani 1 1 d . . . . .
H35A H 0.839426 0.278659 0.602203 0.083 Uiso 1 1 calc R U . . .
H35B H 0.927882 0.283174 0.687070 0.083 Uiso 1 1 calc R U . . .
C14 C 0.30056(19) 0.29374(11) 0.88972(16) 0.0420(6) Uani 1 1 d . . . . .
H14A H 0.274789 0.275433 0.830848 0.063 Uiso 1 1 calc R U . . .
H14B H 0.277973 0.270426 0.931966 0.063 Uiso 1 1 calc R U . . .
H14C H 0.367047 0.290851 0.907275 0.063 Uiso 1 1 calc R U . . .
C3 C 0.59817(19) 0.31288(11) 0.88654(19) 0.0448(6) Uani 1 1 d . . . . .
H3 H 0.578972 0.277130 0.912396 0.054 Uiso 1 1 calc R U . . .
O2 O 0.83772(16) 0.35140(10) 0.68044(14) 0.0599(5) Uani 1 1 d . . . . .
C5 C 0.5501(2) 0.36389(15) 0.73300(16) 0.0538(8) Uani 1 1 d . . . . .
H5 H 0.508357 0.352573 0.677703 0.065 Uiso 1 1 calc R U . . .
C30 C 0.39775(17) 0.48755(13) 0.59882(14) 0.0404(5) Uani 1 1 d . . . . .
H30 H 0.425519 0.447691 0.617187 0.049 Uiso 1 1 calc R U . . .
C16 C 0.51503(16) 0.65057(11) 0.94258(14) 0.0346(5) Uani 1 1 d . . . . .
H16A H 0.551055 0.616202 0.977719 0.052 Uiso 1 1 calc R U . . .
H16B H 0.465402 0.661761 0.966225 0.052 Uiso 1 1 calc R U . . .
H16C H 0.553996 0.687580 0.945120 0.052 Uiso 1 1 calc R U . . .
C13 C 0.14581(16) 0.38218(13) 0.81043(17) 0.0448(6) Uani 1 1 d . . . . .
H13A H 0.122879 0.425693 0.806039 0.067 Uiso 1 1 calc R U . . .
H13B H 0.106795 0.354695 0.832950 0.067 Uiso 1 1 calc R U . . .
H13C H 0.145495 0.367435 0.752021 0.067 Uiso 1 1 calc R U . . .
C20 C 0.30740(17) 0.34071(11) 0.69245(16) 0.0385(5) Uani 1 1 d . . . . .
H20 H 0.357554 0.323058 0.736652 0.046 Uiso 1 1 calc R U . . .
C4 C 0.54972(19) 0.32069(12) 0.7980(2) 0.0500(7) Uani 1 1 d . . . . .
H4 H 0.505563 0.288411 0.777110 0.060 Uiso 1 1 calc R U . . .
C21 C 0.2542(2) 0.30193(13) 0.62602(19) 0.0519(7) Uani 1 1 d . . . . .
H21 H 0.268397 0.258257 0.624848 0.062 Uiso 1 1 calc R U . . .
C24 C 0.21427(17) 0.42926(12) 0.62873(15) 0.0395(5) Uani 1 1 d . . . . .
H24 H 0.200228 0.473030 0.628796 0.047 Uiso 1 1 calc R U . . .
C10 C 0.34107(14) 0.44738(9) 0.76843(12) 0.0250(4) Uani 1 1 d . . . . .
C28 C 0.3439(2) 0.56512(16) 0.48394(16) 0.0556(8) Uani 1 1 d . . . . .
H28 H 0.335878 0.578966 0.425324 0.067 Uiso 1 1 calc R U . . .
C1 C 0.71981(17) 0.40169(15) 0.94092(18) 0.0505(7) Uani 1 1 d . . . . .
H1 H 0.766688 0.410343 0.994142 0.061 Uiso 1 1 calc R U . . .
C36 C 0.9315(3) 0.34445(18) 0.5889(2) 0.0678(9) Uani 1 1 d . . . . .
H36A H 0.903729 0.336471 0.525079 0.081 Uiso 1 1 calc R U . . .
H36B H 0.996547 0.332591 0.605838 0.081 Uiso 1 1 calc R U . . .
C27 C 0.3148(2) 0.60173(15) 0.54093(16) 0.0512(7) Uani 1 1 d . . . . .
H27 H 0.286100 0.641181 0.521685 0.061 Uiso 1 1 calc R U . . .
C23 C 0.16071(19) 0.39034(15) 0.56236(16) 0.0509(7) Uani 1 1 d . . . . .
H23 H 0.110557 0.407561 0.517713 0.061 Uiso 1 1 calc R U . . .
C29 C 0.38510(19) 0.50800(16) 0.51271(16) 0.0515(7) Uani 1 1 d . . . . .
H29 H 0.405138 0.482183 0.473441 0.062 Uiso 1 1 calc R U . . .
C46 C 0.3717(4) 0.06555(18) 0.7511(3) 0.0843(13) Uani 1 1 d . . . . .
H46A H 0.406643 0.032259 0.731999 0.101 Uiso 1 1 calc R U . . .
H46B H 0.310586 0.048817 0.746984 0.101 Uiso 1 1 calc R U . . .
C45 C 0.4203(3) 0.0866(2) 0.8432(3) 0.0875(13) Uani 1 1 d . . . . .
H45A H 0.383768 0.077388 0.883171 0.105 Uiso 1 1 calc R U . . .
H45B H 0.480083 0.065403 0.865948 0.105 Uiso 1 1 calc R U . . .
C43 C 0.4188(3) 0.16876(16) 0.7493(3) 0.0801(12) Uani 1 1 d . . . . .
H43A H 0.478333 0.170764 0.737846 0.096 Uiso 1 1 calc R U . . .
H43B H 0.389649 0.210886 0.736855 0.096 Uiso 1 1 calc R U . . .
C44 C 0.4308(5) 0.1523(2) 0.8348(3) 0.127(2) Uani 1 1 d . . . . .
H44A H 0.385910 0.175055 0.856715 0.152 Uiso 1 1 calc R U . . .
H44B H 0.492396 0.165146 0.871410 0.152 Uiso 1 1 calc R U . . .
C22 C 0.1807(2) 0.32705(16) 0.56176(19) 0.0602(8) Uani 1 1 d . . . . .
H22 H 0.143863 0.300416 0.516962 0.072 Uiso 1 1 calc R U . . .
C17 C 0.39097(18) 0.69289(11) 0.77452(17) 0.0423(5) Uani 1 1 d . . . . .
H17A H 0.420029 0.732584 0.800229 0.063 Uiso 1 1 calc R U . . .
H17B H 0.332351 0.688566 0.785926 0.063 Uiso 1 1 calc R U . . .
H17C H 0.381212 0.693224 0.710800 0.063 Uiso 1 1 calc R U . . .
C38 C 0.8826(3) 0.41033(17) 0.6865(3) 0.0699(9) Uani 1 1 d . . . . .
H38A H 0.932075 0.413575 0.742992 0.084 Uiso 1 1 calc R U . . .
H38B H 0.839323 0.445515 0.682962 0.084 Uiso 1 1 calc R U . . .
C37 C 0.9207(3) 0.41309(18) 0.6105(3) 0.0724(10) Uani 1 1 d . . . . .
H37A H 0.980018 0.435197 0.627312 0.087 Uiso 1 1 calc R U . . .
H37B H 0.878348 0.435199 0.559556 0.087 Uiso 1 1 calc R U . . .
O4 O 0.3644(4) 0.1237(2) 0.6962(3) 0.1615(18) Uani 1 1 d . . . . .
C50 C 0.9840(10) 0.4524(9) 0.9445(9) 0.103(3) Uani 0.5 1 d D U P A -1
H50A H 0.918067 0.453765 0.912569 0.123 Uiso 0.5 1 calc R U P A -1
H50B H 1.012739 0.417751 0.920592 0.123 Uiso 0.5 1 calc R U P A -1
O5 O 1.0301(6) 0.5162(6) 0.9417(7) 0.127(3) Uani 0.5 1 d . U P A -1
C49 C 1.0021(12) 0.4463(7) 1.0426(9) 0.109(3) Uani 0.5 1 d D U P A -1
H49A H 0.949093 0.426292 1.054582 0.131 Uiso 0.5 1 calc R U P A -1
H49B H 1.055629 0.418685 1.067404 0.131 Uiso 0.5 1 calc R U P A -1
C47 C 1.0079(11) 0.5542(8) 1.0066(14) 0.119(4) Uani 0.5 1 d D U P A -1
H47A H 0.944705 0.570129 0.984280 0.143 Uiso 0.5 1 calc R U P A -1
H47B H 1.049868 0.590595 1.024075 0.143 Uiso 0.5 1 calc R U P A -1
C48 C 1.0190(12) 0.5082(8) 1.0853(10) 0.120(3) Uani 0.5 1 d D U P A -1
H48A H 1.081039 0.510652 1.127434 0.144 Uiso 0.5 1 calc R U P A -1
H48B H 0.974136 0.517548 1.116698 0.144 Uiso 0.5 1 calc R U P A -1
O3A O 0.9039(8) 0.2764(7) 0.9268(8) 0.085(3) Uani 0.5 1 d D U P B 1
C39A C 0.9329(9) 0.2583(7) 1.0180(7) 0.100(3) Uani 0.5 1 d D U P B 1
H39A H 0.884964 0.234713 1.034273 0.121 Uiso 0.5 1 calc R U P B 1
H39B H 0.951992 0.295366 1.057346 0.121 Uiso 0.5 1 calc R U P B 1
C40A C 1.0130(8) 0.2162(6) 1.0189(8) 0.121(4) Uani 0.5 1 d D U P B 1
H40A H 1.054576 0.210608 1.079449 0.145 Uiso 0.5 1 calc R U P B 1
H40B H 0.992295 0.174132 0.993120 0.145 Uiso 0.5 1 calc R U P B 1
C41A C 1.0577(6) 0.2529(6) 0.9625(7) 0.098(3) Uani 0.5 1 d D U P B 1
H41A H 1.092898 0.289282 0.994726 0.117 Uiso 0.5 1 calc R U P B 1
H41B H 1.097847 0.225714 0.939896 0.117 Uiso 0.5 1 calc R U P B 1
C42A C 0.9772(7) 0.2736(7) 0.8917(7) 0.080(3) Uani 0.5 1 d D U P B 1
H42A H 0.988034 0.315721 0.869715 0.096 Uiso 0.5 1 calc R U P B 1
H42B H 0.963664 0.243223 0.842037 0.096 Uiso 0.5 1 calc R U P B 1
O3B O 0.9115(7) 0.2902(5) 0.9154(6) 0.063(2) Uani 0.5 1 d D U P B 2
C39B C 0.9085(8) 0.2871(6) 1.0033(6) 0.085(3) Uani 0.5 1 d D U P B 2
H39C H 0.918451 0.329672 1.030457 0.102 Uiso 0.5 1 calc R U P B 2
H39D H 0.848365 0.271520 1.004228 0.102 Uiso 0.5 1 calc R U P B 2
C40B C 0.9766(9) 0.2460(8) 1.0499(8) 0.125(4) Uani 0.5 1 d D U P B 2
H40C H 0.950377 0.203909 1.055057 0.150 Uiso 0.5 1 calc R U P B 2
H40D H 1.006038 0.262556 1.109903 0.150 Uiso 0.5 1 calc R U P B 2
C41B C 1.0422(8) 0.2406(9) 1.0026(8) 0.127(4) Uani 0.5 1 d D U P B 2
H41C H 1.070242 0.198016 1.009735 0.152 Uiso 0.5 1 calc R U P B 2
H41D H 1.090672 0.272891 1.022351 0.152 Uiso 0.5 1 calc R U P B 2
C42B C 0.9869(8) 0.2516(6) 0.9118(7) 0.080(3) Uani 0.5 1 d D U P B 2
H42C H 1.022973 0.273655 0.878781 0.096 Uiso 0.5 1 calc R U P B 2
H42D H 0.965006 0.210980 0.882004 0.096 Uiso 0.5 1 calc R U P B 2
O1 O 0.7329(3) 0.19293(13) 0.7802(2) 0.1011(10) Uani 1 1 d D . . . .
C31 C 0.7583(5) 0.1549(3) 0.8561(3) 0.120(2) Uani 1 1 d D . . . .
H31A H 0.742763 0.176318 0.904810 0.144 Uiso 1 1 calc R U . . .
H31B H 0.824825 0.147463 0.874684 0.144 Uiso 1 1 calc R U . . .
C32 C 0.7105(5) 0.0952(3) 0.8362(4) 0.136(2) Uani 1 1 d . . . . .
H32A H 0.753849 0.059356 0.850936 0.163 Uiso 1 1 calc R U . . .
H32B H 0.666778 0.090676 0.870148 0.163 Uiso 1 1 calc R U . . .
C33 C 0.6636(5) 0.0963(3) 0.7435(5) 0.153(3) Uani 1 1 d . . . . .
H33A H 0.691652 0.065922 0.712232 0.184 Uiso 1 1 calc R U . . .
H33B H 0.598986 0.084681 0.732299 0.184 Uiso 1 1 calc R U . . .
C34 C 0.6708(5) 0.1590(3) 0.7138(4) 0.133(2) Uani 1 1 d D . . . .
H34A H 0.691133 0.157886 0.660641 0.160 Uiso 1 1 calc R U . . .
H34B H 0.610567 0.179978 0.698136 0.160 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 Si1 3.2908(6) 3_667 ?
La1 Si1 3.0888(5) . ?
La1 C9 2.929(2) . ?
La1 C2 2.818(2) . ?
La1 C7 2.788(3) . ?
La1 C6 2.781(2) . ?
La1 C12 2.9190(19) . ?
La1 C8 2.819(3) . ?
La1 C11 2.9548(19) . ?
La1 C3 2.795(2) . ?
La1 C5 2.793(2) . ?
La1 C4 2.783(2) . ?
La1 C10 2.945(2) . ?
La1 C1 2.841(2) . ?
Si1 C9 1.8673(19) . ?
Si1 C12 1.8564(19) . ?
Si2 C9 1.860(2) . ?
Si2 C15 1.880(2) . ?
Si2 C14 1.893(3) . ?
Si2 C13 1.885(2) . ?
K1 C2 3.076(2) . ?
K1 C7 3.167(3) . ?
K1 C6 3.164(3) . ?
K1 C8 3.121(3) . ?
K1 C3 3.116(3) . ?
K1 O2 2.691(2) . ?
K1 C5 3.124(3) . ?
K1 C4 3.123(3) . ?
K1 C1 3.056(3) . ?
K1 O3A 2.754(12) . ?
K1 O3B 2.671(10) . ?
K1 O1 2.653(3) . ?
Si3 C18 1.881(2) . ?
Si3 C12 1.853(2) . ?
Si3 C16 1.867(2) . ?
Si3 C17 1.887(2) . ?
C9 C10 1.443(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.418(4) . ?
C2 C1 1.411(4) . ?
C26 H26 0.9500 . ?
C26 C25 1.390(3) . ?
C26 C27 1.393(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C25 C11 1.499(3) . ?
C25 C30 1.392(3) . ?
C7 H7 0.9500 . ?
C7 C6 1.373(5) . ?
C7 C8 1.409(5) . ?
C6 H6 0.9500 . ?
C6 C5 1.366(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C12 C11 1.435(3) . ?
C8 H8 0.9500 . ?
C8 C1 1.431(5) . ?
C11 C10 1.420(3) . ?
C19 C20 1.390(3) . ?
C19 C24 1.400(3) . ?
C19 C10 1.501(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 O2 1.414(4) . ?
C35 C36 1.482(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C3 H3 0.9500 . ?
C3 C4 1.391(4) . ?
O2 C38 1.414(4) . ?
C5 H5 0.9500 . ?
C5 C4 1.382(4) . ?
C30 H30 0.9500 . ?
C30 C29 1.394(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C20 H20 0.9500 . ?
C20 C21 1.392(3) . ?
C4 H4 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.382(5) . ?
C24 H24 0.9500 . ?
C24 C23 1.395(3) . ?
C28 H28 0.9500 . ?
C28 C27 1.369(4) . ?
C28 C29 1.376(4) . ?
C1 H1 0.9500 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.512(5) . ?
C27 H27 0.9500 . ?
C23 H23 0.9500 . ?
C23 C22 1.373(5) . ?
C29 H29 0.9500 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C45 1.497(5) . ?
C46 O4 1.493(6) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C44 1.409(6) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.364(6) . ?
C43 O4 1.377(6) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C22 H22 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C37 1.499(5) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 O5 1.533(18) . ?
C50 C49 1.507(14) . ?
O5 C47 1.430(19) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C48 1.461(19) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.553(16) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
O3A C39A 1.435(11) . ?
O3A C42A 1.408(10) . ?
C39A H39A 0.9900 . ?
C39A H39B 0.9900 . ?
C39A C40A 1.520(10) . ?
C40A H40A 0.9900 . ?
C40A H40B 0.9900 . ?
C40A C41A 1.505(9) . ?
C41A H41A 0.9900 . ?
C41A H41B 0.9900 . ?
C41A C42A 1.467(10) . ?
C42A H42A 0.9900 . ?
C42A H42B 0.9900 . ?
O3B C39B 1.417(9) . ?
O3B C42B 1.436(11) . ?
C39B H39C 0.9900 . ?
C39B H39D 0.9900 . ?
C39B C40B 1.391(9) . ?
C40B H40C 0.9900 . ?
C40B H40D 0.9900 . ?
C40B C41B 1.440(11) . ?
C41B H41C 0.9900 . ?
C41B H41D 0.9900 . ?
C41B C42B 1.457(11) . ?
C42B H42C 0.9900 . ?
C42B H42D 0.9900 . ?
O1 C31 1.405(5) . ?
O1 C34 1.390(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.447(7) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.432(8) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.423(9) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?

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
Si1 La1 Si1 70.968(16) . 3_667 ?
C9 La1 Si1 36.03(4) . . ?
C9 La1 Si1 98.67(4) . 3_667 ?
C9 La1 C11 48.54(5) . . ?
C9 La1 C10 28.44(5) . . ?
C2 La1 Si1 78.31(6) . 3_667 ?
C2 La1 Si1 139.82(5) . . ?
C2 La1 C9 131.10(7) . . ?
C2 La1 C12 169.05(7) . . ?
C2 La1 C8 55.51(9) . . ?
C2 La1 C11 162.52(7) . . ?
C2 La1 C10 141.37(8) . . ?
C2 La1 C1 28.87(9) . . ?
C7 La1 Si1 110.09(9) . 3_667 ?
C7 La1 Si1 140.04(6) . . ?
C7 La1 C9 145.62(9) . . ?
C7 La1 C2 74.74(8) . . ?
C7 La1 C12 105.89(7) . . ?
C7 La1 C8 29.11(10) . . ?
C7 La1 C11 99.50(8) . . ?
C7 La1 C3 82.15(8) . . ?
C7 La1 C5 54.10(11) . . ?
C7 La1 C10 117.30(9) . . ?
C7 La1 C1 55.28(10) . . ?
C6 La1 Si1 138.69(6) . . ?
C6 La1 Si1 138.19(8) . 3_667 ?
C6 La1 C9 122.01(8) . . ?
C6 La1 C2 81.38(8) . . ?
C6 La1 C7 28.55(11) . . ?
C6 La1 C12 104.48(7) . . ?
C6 La1 C8 54.66(10) . . ?
C6 La1 C11 86.01(7) . . ?
C6 La1 C3 74.20(8) . . ?
C6 La1 C5 28.38(10) . . ?
C6 La1 C4 54.56(10) . . ?
C6 La1 C10 94.51(8) . . ?
C6 La1 C1 73.67(9) . . ?
C12 La1 Si1 91.39(4) . 3_667 ?
C12 La1 Si1 35.86(4) . . ?
C12 La1 C9 53.61(5) . . ?
C12 La1 C11 28.27(5) . . ?
C12 La1 C10 48.40(5) . . ?
C8 La1 Si1 83.84(7) . 3_667 ?
C8 La1 Si1 141.37(5) . . ?
C8 La1 C9 173.22(8) . . ?
C8 La1 C12 120.24(7) . . ?
C8 La1 C11 124.78(9) . . ?
C8 La1 C10 146.26(9) . . ?
C8 La1 C1 29.28(10) . . ?
C11 La1 Si1 53.20(4) . . ?
C11 La1 Si1 119.00(4) . 3_667 ?
C3 La1 Si1 102.08(6) . 3_667 ?
C3 La1 Si1 137.67(5) . . ?
C3 La1 C9 110.43(7) . . ?
C3 La1 C2 29.25(9) . . ?
C3 La1 C12 161.04(7) . . ?
C3 La1 C8 74.99(8) . . ?
C3 La1 C11 134.70(7) . . ?
C3 La1 C10 112.64(7) . . ?
C3 La1 C1 55.15(9) . . ?
C5 La1 Si1 137.94(6) . . ?
C5 La1 Si1 150.61(6) . 3_667 ?
C5 La1 C9 106.18(8) . . ?
C5 La1 C2 73.61(8) . . ?
C5 La1 C12 115.90(7) . . ?
C5 La1 C8 73.30(9) . . ?
C5 La1 C11 89.58(7) . . ?
C5 La1 C3 54.70(8) . . ?
C5 La1 C10 84.66(7) . . ?
C5 La1 C1 80.26(8) . . ?
C4 La1 Si1 137.19(6) . . ?
C4 La1 Si1 130.95(6) . 3_667 ?
C4 La1 C9 101.38(7) . . ?
C4 La1 C2 54.93(8) . . ?
C4 La1 C7 73.90(9) . . ?
C4 La1 C12 135.98(7) . . ?
C4 La1 C8 81.41(8) . . ?
C4 La1 C11 107.74(7) . . ?
C4 La1 C3 28.87(8) . . ?
C4 La1 C5 28.69(9) . . ?
C4 La1 C10 91.45(7) . . ?
C4 La1 C1 73.65(8) . . ?
C10 La1 Si1 123.63(4) . 3_667 ?
C10 La1 Si1 53.30(4) . . ?
C10 La1 C11 27.85(5) . . ?
C1 La1 Si1 70.90(5) . 3_667 ?
C1 La1 Si1 141.78(5) . . ?
C1 La1 C9 157.44(8) . . ?
C1 La1 C12 143.39(8) . . ?
C1 La1 C11 154.01(8) . . ?
C1 La1 C10 164.55(6) . . ?
La1 Si1 La1 109.033(16) . 3_667 ?
C9 Si1 La1 67.33(6) . . ?
C9 Si1 La1 140.89(6) . 3_667 ?
C12 Si1 La1 67.08(6) . . ?
C12 Si1 La1 125.49(6) . 3_667 ?
C12 Si1 C9 90.20(9) . . ?
C9 Si2 C15 109.82(10) . . ?
C9 Si2 C14 117.15(11) . . ?
C9 Si2 C13 111.91(10) . . ?
C15 Si2 C14 107.52(12) . . ?
C15 Si2 C13 104.86(12) . . ?
C13 Si2 C14 104.76(12) . . ?
C2 K1 C7 66.04(7) . . ?
C2 K1 C6 71.59(6) . . ?
C2 K1 C8 50.13(8) . . ?
C2 K1 C3 26.46(8) . . ?
C2 K1 C5 65.67(7) . . ?
C2 K1 C4 49.26(8) . . ?
C6 K1 C7 25.05(9) . . ?
C8 K1 C7 25.89(9) . . ?
C8 K1 C6 48.29(9) . . ?
C8 K1 C5 64.90(8) . . ?
C8 K1 C4 71.64(7) . . ?
C3 K1 C7 71.44(7) . . ?
C3 K1 C6 64.76(7) . . ?
C3 K1 C8 66.45(7) . . ?
C3 K1 C5 48.60(7) . . ?
C3 K1 C4 25.76(8) . . ?
O2 K1 C2 152.39(8) . . ?
O2 K1 C7 90.61(7) . . ?
O2 K1 C6 93.70(7) . . ?
O2 K1 C8 102.59(8) . . ?
O2 K1 C3 158.16(7) . . ?
O2 K1 C5 110.01(8) . . ?
O2 K1 C4 134.47(8) . . ?
O2 K1 C1 126.08(9) . . ?
O2 K1 O3A 96.6(2) . . ?
C5 K1 C7 47.58(9) . . ?
C5 K1 C6 25.09(9) . . ?
C4 K1 C7 64.34(8) . . ?
C4 K1 C6 47.86(8) . . ?
C4 K1 C5 25.56(8) . . ?
C1 K1 C2 26.61(8) . . ?
C1 K1 C7 49.60(9) . . ?
C1 K1 C6 65.61(8) . . ?
C1 K1 C8 26.77(9) . . ?
C1 K1 C3 50.01(8) . . ?
C1 K1 C5 71.99(6) . . ?
C1 K1 C4 66.13(7) . . ?
O3A K1 C2 86.6(2) . . ?
O3A K1 C7 125.9(3) . . ?
O3A K1 C6 149.5(3) . . ?
O3A K1 C8 101.3(3) . . ?
O3A K1 C3 104.0(2) . . ?
O3A K1 C5 151.9(2) . . ?
O3A K1 C4 129.0(2) . . ?
O3A K1 C1 85.3(3) . . ?
O3B K1 C2 90.37(18) . . ?
O3B K1 C7 121.9(3) . . ?
O3B K1 C6 146.6(2) . . ?
O3B K1 C8 98.6(2) . . ?
O3B K1 C3 109.83(19) . . ?
O3B K1 O2 90.0(2) . . ?
O3B K1 C5 155.93(18) . . ?
O3B K1 C4 135.31(19) . . ?
O3B K1 C1 85.6(2) . . ?
O1 K1 C2 102.72(9) . . ?
O1 K1 C7 149.67(11) . . ?
O1 K1 C6 125.94(12) . . ?
O1 K1 C8 152.42(9) . . ?
O1 K1 C3 86.60(9) . . ?
O1 K1 O2 104.80(9) . . ?
O1 K1 C5 102.16(11) . . ?
O1 K1 C4 86.75(10) . . ?
O1 K1 C1 128.07(10) . . ?
O1 K1 O3A 78.8(3) . . ?
O1 K1 O3B 84.6(3) . . ?
C18 Si3 C17 107.01(12) . . ?
C12 Si3 C18 111.62(10) . . ?
C12 Si3 C16 108.01(9) . . ?
C12 Si3 C17 117.69(10) . . ?
C16 Si3 C18 109.95(11) . . ?
C16 Si3 C17 102.04(11) . . ?
Si1 C9 La1 76.64(6) . . ?
Si2 C9 La1 131.70(9) . . ?
Si2 C9 Si1 124.96(11) . . ?
C10 C9 La1 76.39(11) . . ?
C10 C9 Si1 109.21(13) . . ?
C10 C9 Si2 121.90(14) . . ?
La1 C2 K1 104.19(7) . . ?
La1 C2 H2 130.5 . . ?
K1 C2 H2 125.3 . . ?
C3 C2 La1 74.45(13) . . ?
C3 C2 K1 78.32(14) . . ?
C3 C2 H2 112.7 . . ?
C1 C2 La1 76.47(14) . . ?
C1 C2 K1 75.89(14) . . ?
C1 C2 H2 112.7 . . ?
C1 C2 C3 134.5(2) . . ?
C25 C26 H26 119.2 . . ?
C25 C26 C27 121.5(2) . . ?
C27 C26 H26 119.2 . . ?
Si3 C18 H18A 109.5 . . ?
Si3 C18 H18B 109.5 . . ?
Si3 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C26 C25 C11 118.68(19) . . ?
C26 C25 C30 117.2(2) . . ?
C30 C25 C11 124.0(2) . . ?
La1 C7 K1 102.60(8) . . ?
La1 C7 H7 129.1 . . ?
K1 C7 H7 128.3 . . ?
C6 C7 La1 75.43(16) . . ?
C6 C7 K1 77.35(17) . . ?
C6 C7 H7 112.5 . . ?
C6 C7 C8 135.0(3) . . ?
C8 C7 La1 76.68(15) . . ?
C8 C7 K1 75.21(15) . . ?
C8 C7 H7 112.5 . . ?
La1 C6 K1 102.84(8) . . ?
La1 C6 H6 129.5 . . ?
K1 C6 H6 127.7 . . ?
C7 C6 La1 76.01(16) . . ?
C7 C6 K1 77.60(17) . . ?
C7 C6 H6 112.1 . . ?
C5 C6 La1 76.32(15) . . ?
C5 C6 K1 75.80(17) . . ?
C5 C6 C7 135.8(3) . . ?
C5 C6 H6 112.1 . . ?
Si2 C15 H15A 109.5 . . ?
Si2 C15 H15B 109.5 . . ?
Si2 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si1 C12 La1 77.07(6) . . ?
Si3 C12 La1 116.45(9) . . ?
Si3 C12 Si1 124.08(10) . . ?
C11 C12 La1 77.25(11) . . ?
C11 C12 Si1 110.13(14) . . ?
C11 C12 Si3 125.63(14) . . ?
La1 C8 K1 103.03(8) . . ?
La1 C8 H8 130.5 . . ?
K1 C8 H8 126.4 . . ?
C7 C8 La1 74.22(16) . . ?
C7 C8 K1 78.90(16) . . ?
C7 C8 H8 113.1 . . ?
C7 C8 C1 133.7(3) . . ?
C1 C8 La1 76.21(14) . . ?
C1 C8 K1 74.08(14) . . ?
C1 C8 H8 113.1 . . ?
C25 C11 La1 126.64(13) . . ?
C12 C11 La1 74.48(11) . . ?
C12 C11 C25 123.80(17) . . ?
C10 C11 La1 75.71(11) . . ?
C10 C11 C25 120.71(17) . . ?
C10 C11 C12 114.76(16) . . ?
C20 C19 C24 117.8(2) . . ?
C20 C19 C10 122.6(2) . . ?
C24 C19 C10 119.5(2) . . ?
H35A C35 H35B 108.4 . . ?
O2 C35 H35A 110.0 . . ?
O2 C35 H35B 110.0 . . ?
O2 C35 C36 108.5(3) . . ?
C36 C35 H35A 110.0 . . ?
C36 C35 H35B 110.0 . . ?
Si2 C14 H14A 109.5 . . ?
Si2 C14 H14B 109.5 . . ?
Si2 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
La1 C3 K1 103.75(8) . . ?
La1 C3 H3 129.1 . . ?
K1 C3 H3 127.2 . . ?
C2 C3 La1 76.30(14) . . ?
C2 C3 K1 75.22(14) . . ?
C2 C3 H3 113.1 . . ?
C4 C3 La1 75.11(14) . . ?
C4 C3 K1 77.40(16) . . ?
C4 C3 C2 133.9(2) . . ?
C4 C3 H3 113.1 . . ?
C35 O2 K1 123.67(19) . . ?
C38 O2 K1 121.50(19) . . ?
C38 O2 C35 107.3(3) . . ?
La1 C5 K1 103.58(8) . . ?
La1 C5 H5 133.0 . . ?
K1 C5 H5 123.4 . . ?
C6 C5 La1 75.31(15) . . ?
C6 C5 K1 79.12(18) . . ?
C6 C5 H5 111.9 . . ?
C6 C5 C4 136.2(3) . . ?
C4 C5 La1 75.25(14) . . ?
C4 C5 K1 77.17(16) . . ?
C4 C5 H5 111.9 . . ?
C25 C30 H30 119.5 . . ?
C25 C30 C29 121.0(3) . . ?
C29 C30 H30 119.5 . . ?
Si3 C16 H16A 109.5 . . ?
Si3 C16 H16B 109.5 . . ?
Si3 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si2 C13 H13A 109.5 . . ?
Si2 C13 H13B 109.5 . . ?
Si2 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C20 H20 119.4 . . ?
C19 C20 C21 121.1(3) . . ?
C21 C20 H20 119.4 . . ?
La1 C4 K1 103.85(9) . . ?
La1 C4 H4 129.7 . . ?
K1 C4 H4 126.4 . . ?
C3 C4 La1 76.02(14) . . ?
C3 C4 K1 76.84(16) . . ?
C3 C4 H4 112.2 . . ?
C5 C4 La1 76.06(14) . . ?
C5 C4 K1 77.26(18) . . ?
C5 C4 C3 135.6(3) . . ?
C5 C4 H4 112.2 . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.9(3) . . ?
C22 C21 H21 120.1 . . ?
C19 C24 H24 119.5 . . ?
C23 C24 C19 121.0(3) . . ?
C23 C24 H24 119.5 . . ?
C9 C10 La1 75.17(11) . . ?
C9 C10 C19 122.01(18) . . ?
C11 C10 La1 76.45(11) . . ?
C11 C10 C9 115.31(16) . . ?
C11 C10 C19 121.47(17) . . ?
C19 C10 La1 127.78(13) . . ?
C27 C28 H28 120.4 . . ?
C27 C28 C29 119.1(2) . . ?
C29 C28 H28 120.4 . . ?
La1 C1 K1 104.15(8) . . ?
La1 C1 H1 134.0 . . ?
K1 C1 H1 121.9 . . ?
C2 C1 La1 74.66(14) . . ?
C2 C1 K1 77.50(14) . . ?
C2 C1 C8 135.0(2) . . ?
C2 C1 H1 112.5 . . ?
C8 C1 La1 74.50(15) . . ?
C8 C1 K1 79.15(15) . . ?
C8 C1 H1 112.5 . . ?
C35 C36 H36A 110.7 . . ?
C35 C36 H36B 110.7 . . ?
C35 C36 C37 105.1(3) . . ?
H36A C36 H36B 108.8 . . ?
C37 C36 H36A 110.7 . . ?
C37 C36 H36B 110.7 . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.4(3) . . ?
C28 C27 H27 119.8 . . ?
C24 C23 H23 120.1 . . ?
C22 C23 C24 119.8(3) . . ?
C22 C23 H23 120.1 . . ?
C30 C29 H29 119.6 . . ?
C28 C29 C30 120.8(3) . . ?
C28 C29 H29 119.6 . . ?
H46A C46 H46B 108.9 . . ?
C45 C46 H46A 110.8 . . ?
C45 C46 H46B 110.8 . . ?
O4 C46 H46A 110.8 . . ?
O4 C46 H46B 110.8 . . ?
O4 C46 C45 104.8(3) . . ?
C46 C45 H45A 111.0 . . ?
C46 C45 H45B 111.0 . . ?
H45A C45 H45B 109.0 . . ?
C44 C45 C46 103.8(4) . . ?
C44 C45 H45A 111.0 . . ?
C44 C45 H45B 111.0 . . ?
H43A C43 H43B 108.4 . . ?
C44 C43 H43A 110.1 . . ?
C44 C43 H43B 110.1 . . ?
C44 C43 O4 108.0(4) . . ?
O4 C43 H43A 110.1 . . ?
O4 C43 H43B 110.1 . . ?
C45 C44 H44A 109.4 . . ?
C45 C44 H44B 109.4 . . ?
C43 C44 C45 111.2(4) . . ?
C43 C44 H44A 109.4 . . ?
C43 C44 H44B 109.4 . . ?
H44A C44 H44B 108.0 . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.3(2) . . ?
C23 C22 H22 119.9 . . ?
Si3 C17 H17A 109.5 . . ?
Si3 C17 H17B 109.5 . . ?
Si3 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O2 C38 H38A 110.4 . . ?
O2 C38 H38B 110.4 . . ?
O2 C38 C37 106.5(3) . . ?
H38A C38 H38B 108.6 . . ?
C37 C38 H38A 110.4 . . ?
C37 C38 H38B 110.4 . . ?
C36 C37 H37A 110.9 . . ?
C36 C37 H37B 110.9 . . ?
C38 C37 C36 104.1(3) . . ?
C38 C37 H37A 110.9 . . ?
C38 C37 H37B 110.9 . . ?
H37A C37 H37B 109.0 . . ?
C43 O4 C46 106.7(4) . . ?
H50A C50 H50B 109.6 . . ?
O5 C50 H50A 111.9 . . ?
O5 C50 H50B 111.9 . . ?
C49 C50 H50A 111.9 . . ?
C49 C50 H50B 111.9 . . ?
C49 C50 O5 99.4(12) . . ?
C47 O5 C50 104.9(10) . . ?
C50 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
H49A C49 H49B 108.0 . . ?
C48 C49 C50 110.9(13) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
O5 C47 H47A 111.0 . . ?
O5 C47 H47B 111.0 . . ?
O5 C47 C48 103.9(12) . . ?
H47A C47 H47B 109.0 . . ?
C48 C47 H47A 111.0 . . ?
C48 C47 H47B 111.0 . . ?
C49 C48 C47 103.0(11) . . ?
C49 C48 H48A 111.2 . . ?
C49 C48 H48B 111.2 . . ?
C47 C48 H48A 111.2 . . ?
C47 C48 H48B 111.2 . . ?
H48A C48 H48B 109.1 . . ?
C39A O3A K1 140.7(8) . . ?
C42A O3A K1 108.7(7) . . ?
C42A O3A C39A 110.5(10) . . ?
O3A C39A H39A 111.9 . . ?
O3A C39A H39B 111.9 . . ?
O3A C39A C40A 99.6(8) . . ?
H39A C39A H39B 109.6 . . ?
C40A C39A H39A 111.9 . . ?
C40A C39A H39B 111.9 . . ?
C39A C40A H40A 111.3 . . ?
C39A C40A H40B 111.3 . . ?
H40A C40A H40B 109.2 . . ?
C41A C40A C39A 102.2(8) . . ?
C41A C40A H40A 111.3 . . ?
C41A C40A H40B 111.3 . . ?
C40A C41A H41A 111.7 . . ?
C40A C41A H41B 111.7 . . ?
H41A C41A H41B 109.5 . . ?
C42A C41A C40A 100.2(8) . . ?
C42A C41A H41A 111.7 . . ?
C42A C41A H41B 111.7 . . ?
O3A C42A C41A 107.6(8) . . ?
O3A C42A H42A 110.2 . . ?
O3A C42A H42B 110.2 . . ?
C41A C42A H42A 110.2 . . ?
C41A C42A H42B 110.2 . . ?
H42A C42A H42B 108.5 . . ?
C39B O3B K1 113.9(7) . . ?
C39B O3B C42B 106.5(8) . . ?
C42B O3B K1 132.9(7) . . ?
O3B C39B H39C 110.1 . . ?
O3B C39B H39D 110.1 . . ?
H39C C39B H39D 108.4 . . ?
C40B C39B O3B 108.0(8) . . ?
C40B C39B H39C 110.1 . . ?
C40B C39B H39D 110.1 . . ?
C39B C40B H40C 110.1 . . ?
C39B C40B H40D 110.1 . . ?
C39B C40B C41B 107.9(9) . . ?
H40C C40B H40D 108.4 . . ?
C41B C40B H40C 110.1 . . ?
C41B C40B H40D 110.1 . . ?
C40B C41B H41C 111.3 . . ?
C40B C41B H41D 111.3 . . ?
C40B C41B C42B 102.4(8) . . ?
H41C C41B H41D 109.2 . . ?
C42B C41B H41C 111.3 . . ?
C42B C41B H41D 111.3 . . ?
O3B C42B C41B 106.7(8) . . ?
O3B C42B H42C 110.4 . . ?
O3B C42B H42D 110.4 . . ?
C41B C42B H42C 110.4 . . ?
C41B C42B H42D 110.4 . . ?
H42C C42B H42D 108.6 . . ?
C31 O1 K1 119.1(3) . . ?
C34 O1 K1 128.1(3) . . ?
C34 O1 C31 107.9(4) . . ?
O1 C31 H31A 110.0 . . ?
O1 C31 H31B 110.0 . . ?
O1 C31 C32 108.7(4) . . ?
H31A C31 H31B 108.3 . . ?
C32 C31 H31A 110.0 . . ?
C32 C31 H31B 110.0 . . ?
C31 C32 H32A 110.5 . . ?
C31 C32 H32B 110.5 . . ?
H32A C32 H32B 108.7 . . ?
C33 C32 C31 105.9(5) . . ?
C33 C32 H32A 110.5 . . ?
C33 C32 H32B 110.5 . . ?
C32 C33 H33A 110.3 . . ?
C32 C33 H33B 110.3 . . ?
H33A C33 H33B 108.6 . . ?
C34 C33 C32 107.0(5) . . ?
C34 C33 H33A 110.3 . . ?
C34 C33 H33B 110.3 . . ?
O1 C34 C33 109.4(5) . . ?
O1 C34 H34A 109.8 . . ?
O1 C34 H34B 109.8 . . ?
C33 C34 H34A 109.8 . . ?
C33 C34 H34B 109.8 . . ?
H34A C34 H34B 108.2 . . ?

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 Si1 C9 La1 -92.67(8) 3_667 . . . ?
La1 Si1 C9 Si2 131.93(14) . . . . ?
La1 Si1 C9 Si2 39.27(19) 3_667 . . . ?
La1 Si1 C9 C10 -162.86(10) 3_667 . . . ?
La1 Si1 C9 C10 -70.20(13) . . . . ?
La1 Si1 C12 La1 97.66(5) 3_667 . . . ?
La1 Si1 C12 Si3 -113.36(13) . . . . ?
La1 Si1 C12 Si3 -15.69(16) 3_667 . . . ?
La1 Si1 C12 C11 71.02(13) . . . . ?
La1 Si1 C12 C11 168.68(11) 3_667 . . . ?
La1 C9 C10 C11 -66.84(16) . . . . ?
La1 C9 C10 C19 125.59(19) . . . . ?
La1 C2 C3 K1 108.51(6) . . . . ?
La1 C2 C3 C4 53.0(3) . . . . ?
La1 C2 C1 K1 -108.69(6) . . . . ?
La1 C2 C1 C8 -48.3(3) . . . . ?
La1 C7 C6 K1 -106.81(6) . . . . ?
La1 C7 C6 C5 -52.7(3) . . . . ?
La1 C7 C8 K1 107.12(7) . . . . ?
La1 C7 C8 C1 52.2(3) . . . . ?
La1 C6 C5 K1 -107.31(6) . . . . ?
La1 C6 C5 C4 -49.1(3) . . . . ?
La1 C12 C11 C25 -124.01(19) . . . . ?
La1 C12 C11 C10 65.78(15) . . . . ?
La1 C8 C1 K1 108.15(7) . . . . ?
La1 C8 C1 C2 48.3(3) . . . . ?
La1 C11 C10 C9 66.10(16) . . . . ?
La1 C11 C10 C19 -126.26(19) . . . . ?
La1 C3 C4 K1 108.15(7) . . . . ?
La1 C3 C4 C5 52.4(3) . . . . ?
La1 C5 C4 K1 -107.99(7) . . . . ?
La1 C5 C4 C3 -52.4(3) . . . . ?
Si1 C9 C10 La1 70.36(10) . . . . ?
Si1 C9 C10 C11 3.5(2) . . . . ?
Si1 C9 C10 C19 -164.05(16) . . . . ?
Si1 C12 C11 La1 -70.89(10) . . . . ?
Si1 C12 C11 C25 165.10(16) . . . . ?
Si1 C12 C11 C10 -5.1(2) . . . . ?
Si2 C9 C10 La1 -130.96(14) . . . . ?
Si2 C9 C10 C11 162.20(15) . . . . ?
Si2 C9 C10 C19 -5.4(3) . . . . ?
K1 C2 C3 La1 -108.51(6) . . . . ?
K1 C2 C3 C4 -55.5(3) . . . . ?
K1 C2 C1 La1 108.69(6) . . . . ?
K1 C2 C1 C8 60.4(3) . . . . ?
K1 C7 C6 La1 106.81(6) . . . . ?
K1 C7 C6 C5 54.1(3) . . . . ?
K1 C7 C8 La1 -107.12(7) . . . . ?
K1 C7 C8 C1 -54.9(3) . . . . ?
K1 C6 C5 La1 107.31(6) . . . . ?
K1 C6 C5 C4 58.2(3) . . . . ?
K1 C8 C1 La1 -108.15(7) . . . . ?
K1 C8 C1 C2 -59.8(3) . . . . ?
K1 C3 C4 La1 -108.15(7) . . . . ?
K1 C3 C4 C5 -55.7(3) . . . . ?
K1 O2 C38 C37 -179.0(2) . . . . ?
K1 C5 C4 La1 107.99(7) . . . . ?
K1 C5 C4 C3 55.6(3) . . . . ?
K1 O3A C39A C40A 155.6(13) . . . . ?
K1 O3A C42A C41A 178.8(9) . . . . ?
K1 O3B C39B C40B 152.5(11) . . . . ?
K1 O3B C42B C41B -163.9(10) . . . . ?
K1 O1 C31 C32 157.4(4) . . . . ?
K1 O1 C34 C33 -161.2(5) . . . . ?
Si3 C12 C11 La1 113.56(15) . . . . ?
Si3 C12 C11 C25 -10.4(3) . . . . ?
Si3 C12 C11 C10 179.34(15) . . . . ?
C9 Si1 C12 La1 -65.17(7) . . . . ?
C9 Si1 C12 Si3 -178.53(13) . . . . ?
C9 Si1 C12 C11 5.84(15) . . . . ?
C2 C3 C4 La1 -53.4(3) . . . . ?
C2 C3 C4 K1 54.7(3) . . . . ?
C2 C3 C4 C5 -1.0(5) . . . . ?
C26 C25 C11 La1 -144.55(17) . . . . ?
C26 C25 C11 C12 -49.0(3) . . . . ?
C26 C25 C11 C10 120.6(2) . . . . ?
C26 C25 C30 C29 2.4(4) . . . . ?
C18 Si3 C12 La1 43.98(12) . . . . ?
C18 Si3 C12 Si1 135.97(13) . . . . ?
C18 Si3 C12 C11 -49.1(2) . . . . ?
C25 C26 C27 C28 1.4(4) . . . . ?
C25 C11 C10 La1 124.39(18) . . . . ?
C25 C11 C10 C9 -169.51(18) . . . . ?
C25 C11 C10 C19 -1.9(3) . . . . ?
C25 C30 C29 C28 -0.9(4) . . . . ?
C7 C6 C5 La1 52.6(3) . . . . ?
C7 C6 C5 K1 -54.7(3) . . . . ?
C7 C6 C5 C4 3.5(6) . . . . ?
C7 C8 C1 La1 -51.5(3) . . . . ?
C7 C8 C1 K1 56.6(3) . . . . ?
C7 C8 C1 C2 -3.2(5) . . . . ?
C6 C7 C8 La1 -52.9(3) . . . . ?
C6 C7 C8 K1 54.2(3) . . . . ?
C6 C7 C8 C1 -0.7(5) . . . . ?
C6 C5 C4 La1 49.2(3) . . . . ?
C6 C5 C4 K1 -58.8(3) . . . . ?
C6 C5 C4 C3 -3.2(6) . . . . ?
C15 Si2 C9 La1 97.08(14) . . . . ?
C15 Si2 C9 Si1 -7.12(17) . . . . ?
C15 Si2 C9 C10 -162.35(17) . . . . ?
C12 Si1 C9 La1 64.94(7) . . . . ?
C12 Si1 C9 Si2 -163.12(13) . . . . ?
C12 Si1 C9 C10 -5.25(15) . . . . ?
C12 C11 C10 La1 -65.07(15) . . . . ?
C12 C11 C10 C9 1.0(3) . . . . ?
C12 C11 C10 C19 168.68(18) . . . . ?
C8 C7 C6 La1 53.3(3) . . . . ?
C8 C7 C6 K1 -53.5(3) . . . . ?
C8 C7 C6 C5 0.6(6) . . . . ?
C11 C25 C30 C29 178.2(2) . . . . ?
C19 C20 C21 C22 -0.4(4) . . . . ?
C19 C24 C23 C22 -0.1(4) . . . . ?
C35 O2 C38 C37 30.3(4) . . . . ?
C35 C36 C37 C38 10.4(4) . . . . ?
C14 Si2 C9 La1 -25.91(16) . . . . ?
C14 Si2 C9 Si1 -130.11(13) . . . . ?
C14 Si2 C9 C10 74.66(19) . . . . ?
C3 C2 C1 La1 51.4(3) . . . . ?
C3 C2 C1 K1 -57.3(3) . . . . ?
C3 C2 C1 C8 3.1(5) . . . . ?
O2 C35 C36 C37 7.4(4) . . . . ?
O2 C38 C37 C36 -24.8(4) . . . . ?
C30 C25 C11 La1 39.7(3) . . . . ?
C30 C25 C11 C12 135.2(2) . . . . ?
C30 C25 C11 C10 -55.1(3) . . . . ?
C16 Si3 C12 La1 -77.01(11) . . . . ?
C16 Si3 C12 Si1 14.98(16) . . . . ?
C16 Si3 C12 C11 -170.07(17) . . . . ?
C13 Si2 C9 La1 -146.89(13) . . . . ?
C13 Si2 C9 Si1 108.90(15) . . . . ?
C13 Si2 C9 C10 -46.3(2) . . . . ?
C20 C19 C24 C23 0.6(4) . . . . ?
C20 C19 C10 La1 31.2(3) . . . . ?
C20 C19 C10 C9 -64.7(3) . . . . ?
C20 C19 C10 C11 128.5(2) . . . . ?
C20 C21 C22 C23 1.0(4) . . . . ?
C24 C19 C20 C21 -0.4(3) . . . . ?
C24 C19 C10 La1 -151.86(17) . . . . ?
C24 C19 C10 C9 112.2(2) . . . . ?
C24 C19 C10 C11 -54.6(3) . . . . ?
C24 C23 C22 C21 -0.7(4) . . . . ?
C10 C19 C20 C21 176.6(2) . . . . ?
C10 C19 C24 C23 -176.5(2) . . . . ?
C1 C2 C3 La1 -52.1(3) . . . . ?
C1 C2 C3 K1 56.4(3) . . . . ?
C1 C2 C3 C4 1.0(5) . . . . ?
C36 C35 O2 K1 -173.5(2) . . . . ?
C36 C35 O2 C38 -23.6(4) . . . . ?
C27 C26 C25 C11 -178.7(2) . . . . ?
C27 C26 C25 C30 -2.7(4) . . . . ?
C27 C28 C29 C30 -0.4(4) . . . . ?
C29 C28 C27 C26 0.2(4) . . . . ?
C46 C45 C44 C43 -17.4(7) . . . . ?
C45 C46 O4 C43 10.6(6) . . . . ?
C44 C43 O4 C46 -21.5(7) . . . . ?
C17 Si3 C12 La1 168.27(10) . . . . ?
C17 Si3 C12 Si1 -99.74(15) . . . . ?
C17 Si3 C12 C11 75.2(2) . . . . ?
O4 C46 C45 C44 3.7(6) . . . . ?
O4 C43 C44 C45 25.3(8) . . . . ?
C50 O5 C47 C48 41.9(14) . . . . ?
C50 C49 C48 C47 1(2) . . . . ?
O5 C50 C49 C48 22.4(17) . . . . ?
O5 C47 C48 C49 -26.8(17) . . . . ?
C49 C50 O5 C47 -39.6(13) . . . . ?
O3A C39A C40A C41A 41.8(14) . . . . ?
C39A O3A C42A C41A 0.0(17) . . . . ?
C39A C40A C41A C42A -42.0(14) . . . . ?
C40A C41A C42A O3A 26.5(15) . . . . ?
C42A O3A C39A C40A -26.1(16) . . . . ?
O3B C39B C40B C41B 20.3(19) . . . . ?
C39B O3B C42B C41B -15.4(16) . . . . ?
C39B C40B C41B C42B -28.8(19) . . . . ?
C40B C41B C42B O3B 26.7(17) . . . . ?
C42B O3B C39B C40B -2.7(16) . . . . ?
O1 C31 C32 C33 6.3(8) . . . . ?
C31 O1 C34 C33 -6.5(8) . . . . ?
C31 C32 C33 C34 -10.0(9) . . . . ?
C32 C33 C34 O1 10.4(9) . . . . ?
C34 O1 C31 C32 0.1(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_lmmxf248
_database_code_depnum_ccdc_archive 'CCDC 2173292'
loop_
_audit_author_name
_audit_author_address
'Luca Muenzfeld'
;Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2022-05-17 deposited with the CCDC.	2022-06-17 downloaded from the CCDC.
;
_audit_creation_date             2021-10-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
roesky@kit.edu
luca.muenzfeld@kit.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H56 Ce2 Ge K2 O Si2, 0.75(C4 H8 O)'
_chemical_formula_sum            'C44 H64 Ce2 Ge K2 O2 Si2'
_chemical_formula_weight         1112.16
_chemical_melting_point          ?
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'
Ce Ce -0.2486 2.6331 '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'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'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, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   12.9801(7)
_cell_length_b                   23.8817(16)
_cell_length_c                   31.570(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.258(6)
_cell_angle_gamma                90
_cell_volume                     9727.9(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    24575
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.21
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   0.877
_shelx_estimated_absorpt_T_min   0.614
_exptl_absorpt_coefficient_mu    2.707
_exptl_absorpt_correction_T_max  0.8022
_exptl_absorpt_correction_T_min  0.4924
_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_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4464
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 -2 0.0320
-1 0 2 0.0250
1 -6 1 0.0940
-1 8 -2 0.1190
0 -4 -1 0.0830
1 11 3 0.0810
2 1 6 0.1100
-1 -1 -3 0.1220
3 2 -7 0.0320
2 -3 6 0.1150
-2 3 -5 0.1250

_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.133
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.802
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            25797
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.802
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.419
_diffrn_reflns_theta_min         2.313
_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 0.977
_diffrn_measured_fraction_theta_max 0.802
_diffrn_measurement_details      
;
 1014 frames, detector distance = 140 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_source                   'Mo Genix 3D HF'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8048
_reflns_number_total             9825
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         1.271
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     563
_refine_ls_number_reflns         9825
_refine_ls_number_restraints     132
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0299
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0458P)²+1.2612P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0730
_refine_ls_wR_factor_ref         0.0766
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C45B-C46B \\sim C46B-C47B \\sim C47B-C48B
 with sigma of 0.02
 O2-C44 \\sim O2-C41
 with sigma of 0.02
 C46B-C48B \\sim C45B-C47B
 with sigma of 0.04
 O3B-C45B \\sim O3B-C48B
 with sigma of 0.02
 O3A-C45A \\sim O3A-C48A
 with sigma of 0.01
 C47A-C48A \\sim C45A-C46A
 with sigma of 0.01
 O3B-C46B \\sim O3B-C47B
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
O2 \\sim C44 \\sim C42 \\sim C41: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
O3B \\sim C45B \\sim C46B \\sim C47B \\sim C48B: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
O3A \\sim C48A \\sim C47A \\sim C46A \\sim C45A: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
4. Rigid body (RIGU) restrains
 O2, C44, C42, C41
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O3B, C45B, C46B, C47B, C48B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: O2(0.5) C44(0.5) H44A(0.5) H44B(0.5) C42(0.5) H42A(0.5) H42B(0.5)
 C41(0.5) H41A(0.5) H41B(0.5) C43(0.5) H43A(0.5) H43B(0.5) C48A(0.3) H48A(0.3)
 H48B(0.3) C46A(0.3) H46A(0.3) H46B(0.3) O3A(0.3) C45A(0.3) H45A(0.3) H45B(0.3)
 C47A(0.3) H47A(0.3) H47B(0.3) O3B(0.2) C45B(0.2) H45C(0.2) H45D(0.2) C46B(0.2)
 H46C(0.2) H46D(0.2) C47B(0.2) H47C(0.2) H47D(0.2) C48B(0.2) H48C(0.2) H48D(0.2)
6.a Free rotating group:
 O2(C44,C42,C41), O3B(C45B,C46B,C47B,C48B)
6.b Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C40(H40A,H40B), C39(H39A,H39B), C38(H38A,H38B), C44(H44A,
 H44B), C42(H42A,H42B), C41(H41A,H41B), C43(H43A,H43B), C48A(H48A,H48B),
 C46A(H46A,H46B), C45A(H45A,H45B), C47A(H47A,H47B), C45B(H45C,H45D), C46B(H46C,
 H46D), C47B(H47C,H47D), C48B(H48C,H48D)
6.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C4(H4), C32(H32), C3(H3), C1(H1), C2(H2), C8(H8), C33(H33), C34(H34),
 C31(H31), C35(H35), C28(H28), C29(H29), C36(H36), C7(H7), C6(H6), C25(H25),
 C21(H21), C24(H24), C27(H27), C26(H26), C23(H23), C30(H30), C22(H22)
6.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C19(H19A,H19B,H19C), C15(H15A,H15B,H15C), C13(H13A,H13B,
 H13C), C16(H16A,H16B,H16C), C14(H14A,H14B,H14C), C17(H17A,H17B,H17C), C18(H18A,
 H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Ce1 Ce 0.62144(2) 0.82765(2) 0.51789(2) 0.02395(6) Uani 1 1 d . . . . .
Ce2 Ce 0.26338(2) 0.56788(2) 0.67371(2) 0.03373(7) Uani 1 1 d . . . . .
Ge1 Ge 0.68805(3) 0.70390(2) 0.53476(2) 0.02661(9) Uani 1 1 d . . . . .
K2 K 0.51688(6) 0.63407(3) 0.59337(2) 0.03762(18) Uani 1 1 d . . . . .
K3 K 0.000000 0.51121(5) 0.750000 0.0422(3) Uani 1 2 d S T P . .
K1 K 0.500000 1.000000 0.500000 0.0449(3) Uani 1 2 d S . P . .
Si07 Si 0.75154(7) 0.75329(4) 0.63442(3) 0.0329(2) Uani 1 1 d . . . . .
Si08 Si 0.47279(8) 0.68292(4) 0.46705(3) 0.0346(2) Uani 1 1 d . . . . .
O1 O 0.6501(2) 0.54927(11) 0.59114(8) 0.0426(6) Uani 1 1 d . . . . .
C12 C 0.5428(2) 0.71697(14) 0.51411(10) 0.0272(7) Uani 1 1 d . . . . .
C5 C 0.4351(3) 0.87886(15) 0.49557(11) 0.0315(7) Uani 1 1 d . . . . .
H5 H 0.367952 0.863346 0.488751 0.038 Uiso 1 1 calc R U . . .
C4 C 0.4571(3) 0.89108(14) 0.53944(11) 0.0314(7) Uani 1 1 d . . . . .
H4 H 0.398880 0.885111 0.554696 0.038 Uiso 1 1 calc R U . . .
C32 C 0.0500(3) 0.57212(16) 0.66633(11) 0.0368(8) Uani 1 1 d . . . . .
H32 H 0.000651 0.587317 0.644989 0.044 Uiso 1 1 calc R U . . .
C10 C 0.5538(2) 0.76170(14) 0.58320(10) 0.0279(7) Uani 1 1 d . . . . .
C3 C 0.5445(3) 0.90998(15) 0.56606(11) 0.0335(8) Uani 1 1 d . . . . .
H3 H 0.532987 0.910418 0.595263 0.040 Uiso 1 1 calc R U . . .
C11 C 0.4911(2) 0.74579(14) 0.54560(10) 0.0284(7) Uani 1 1 d . . . . .
C1 C 0.6972(3) 0.93614(14) 0.52322(11) 0.0306(7) Uani 1 1 d . . . . .
H1 H 0.764487 0.951498 0.529898 0.037 Uiso 1 1 calc R U . . .
C2 C 0.6448(3) 0.92838(14) 0.55966(11) 0.0323(8) Uani 1 1 d . . . . .
H2 H 0.686017 0.937531 0.585457 0.039 Uiso 1 1 calc R U . . .
C9 C 0.6614(2) 0.74672(14) 0.58525(10) 0.0280(7) Uani 1 1 d . . . . .
C8 C 0.6730(3) 0.92646(14) 0.47930(10) 0.0305(7) Uani 1 1 d . . . . .
H8 H 0.727697 0.937499 0.463429 0.037 Uiso 1 1 calc R U . . .
C20 C 0.3747(2) 0.75379(15) 0.54141(11) 0.0330(8) Uani 1 1 d . . . . .
H20A H 0.347735 0.754339 0.511175 0.049 Uiso 1 1 calc R U . . .
H20B H 0.358224 0.789319 0.554669 0.049 Uiso 1 1 calc R U . . .
H20C H 0.342673 0.722875 0.555657 0.049 Uiso 1 1 calc R U . . .
C33 C 0.0746(3) 0.51600(16) 0.65810(10) 0.0337(8) Uani 1 1 d . . . . .
H33 H 0.037695 0.502350 0.632533 0.040 Uiso 1 1 calc R U . . .
C34 C 0.1406(3) 0.47533(16) 0.67866(11) 0.0364(8) Uani 1 1 d . . . . .
H34 H 0.137602 0.440690 0.663792 0.044 Uiso 1 1 calc R U . . .
C19 C 0.5065(3) 0.78790(15) 0.62041(10) 0.0335(8) Uani 1 1 d . . . . .
H19A H 0.447893 0.811655 0.609610 0.050 Uiso 1 1 calc R U . . .
H19B H 0.558828 0.810656 0.637240 0.050 Uiso 1 1 calc R U . . .
H19C H 0.482268 0.758285 0.638396 0.050 Uiso 1 1 calc R U . . .
C31 C 0.0811(3) 0.61080(17) 0.69849(12) 0.0411(9) Uani 1 1 d . . . . .
H31 H 0.046738 0.645810 0.694331 0.049 Uiso 1 1 calc R U . . .
C35 C 0.2105(3) 0.47396(16) 0.71633(11) 0.0363(8) Uani 1 1 d . . . . .
H35 H 0.243005 0.438535 0.721056 0.044 Uiso 1 1 calc R U . . .
C28 C 0.4760(3) 0.5596(3) 0.67675(15) 0.0621(15) Uani 1 1 d . . . . .
H28 H 0.525409 0.541406 0.696538 0.075 Uiso 1 1 calc R U . . .
C15 C 0.7729(3) 0.82701(17) 0.65450(13) 0.0438(9) Uani 1 1 d . . . . .
H15A H 0.791222 0.850987 0.631263 0.066 Uiso 1 1 calc R U . . .
H15B H 0.829335 0.827441 0.677801 0.066 Uiso 1 1 calc R U . . .
H15C H 0.709281 0.841010 0.664888 0.066 Uiso 1 1 calc R U . . .
C29 C 0.2179(3) 0.56950(18) 0.75589(11) 0.0432(10) Uani 1 1 d . . . . .
H29 H 0.255424 0.583896 0.781056 0.052 Uiso 1 1 calc R U . . .
C36 C 0.2430(3) 0.51342(18) 0.74866(11) 0.0410(9) Uani 1 1 d . . . . .
H36 H 0.292688 0.498642 0.770078 0.049 Uiso 1 1 calc R U . . .
C7 C 0.5886(3) 0.90466(14) 0.45317(10) 0.0304(7) Uani 1 1 d . . . . .
H7 H 0.600998 0.903201 0.424081 0.036 Uiso 1 1 calc R U . . .
C6 C 0.4900(3) 0.88442(15) 0.45954(11) 0.0347(8) Uani 1 1 d . . . . .
H6 H 0.451740 0.871635 0.434011 0.042 Uiso 1 1 calc R U . . .
C25 C 0.3017(3) 0.57365(18) 0.58985(11) 0.0418(9) Uani 1 1 d . . . . .
H25 H 0.261880 0.562987 0.564071 0.050 Uiso 1 1 calc R U . . .
C13 C 0.8805(3) 0.72242(18) 0.62614(14) 0.0473(10) Uani 1 1 d . . . . .
H13A H 0.875881 0.681475 0.626656 0.071 Uiso 1 1 calc R U . . .
H13B H 0.932677 0.735052 0.648905 0.071 Uiso 1 1 calc R U . . .
H13C H 0.900362 0.734597 0.598517 0.071 Uiso 1 1 calc R U . . .
C21 C 0.4584(3) 0.6157(3) 0.68803(12) 0.0596(14) Uani 1 1 d . . . . .
H21 H 0.500492 0.627020 0.713073 0.072 Uiso 1 1 calc R U . . .
C16 C 0.5672(3) 0.64535(18) 0.43618(12) 0.0472(10) Uani 1 1 d . . . . .
H16A H 0.621364 0.671457 0.429427 0.071 Uiso 1 1 calc R U . . .
H16B H 0.530813 0.630624 0.409687 0.071 Uiso 1 1 calc R U . . .
H16C H 0.598867 0.614343 0.453288 0.071 Uiso 1 1 calc R U . . .
C14 C 0.7027(3) 0.71215(18) 0.67915(12) 0.0482(10) Uani 1 1 d . . . . .
H14A H 0.632721 0.724749 0.683338 0.072 Uiso 1 1 calc R U . . .
H14B H 0.749034 0.718095 0.705419 0.072 Uiso 1 1 calc R U . . .
H14C H 0.701122 0.672226 0.671931 0.072 Uiso 1 1 calc R U . . .
C24 C 0.2823(3) 0.62862(18) 0.60120(12) 0.0407(9) Uani 1 1 d . . . . .
H24 H 0.232179 0.646344 0.581448 0.049 Uiso 1 1 calc R U . . .
C27 C 0.4374(3) 0.5244(2) 0.64313(15) 0.0533(11) Uani 1 1 d . . . . .
H27 H 0.467341 0.488078 0.645431 0.064 Uiso 1 1 calc R U . . .
C26 C 0.3658(3) 0.52993(18) 0.60715(13) 0.0458(10) Uani 1 1 d . . . . .
H26 H 0.358600 0.496699 0.590547 0.055 Uiso 1 1 calc R U . . .
C23 C 0.3191(3) 0.66405(17) 0.63488(13) 0.0456(10) Uani 1 1 d . . . . .
H23 H 0.286889 0.699813 0.633077 0.055 Uiso 1 1 calc R U . . .
C37 C 0.6398(3) 0.49139(17) 0.57950(12) 0.0448(9) Uani 1 1 d . . . . .
H37A H 0.668109 0.484566 0.552077 0.054 Uiso 1 1 calc R U . . .
H37B H 0.566071 0.480015 0.576581 0.054 Uiso 1 1 calc R U . . .
C17 C 0.3935(3) 0.73045(19) 0.42870(12) 0.0449(9) Uani 1 1 d . . . . .
H17A H 0.331696 0.742773 0.441350 0.067 Uiso 1 1 calc R U . . .
H17B H 0.372574 0.710178 0.402163 0.067 Uiso 1 1 calc R U . . .
H17C H 0.435066 0.763160 0.422597 0.067 Uiso 1 1 calc R U . . .
C40 C 0.7267(3) 0.5544(2) 0.62773(13) 0.0538(11) Uani 1 1 d . . . . .
H40A H 0.692758 0.561108 0.653867 0.065 Uiso 1 1 calc R U . . .
H40B H 0.774307 0.585902 0.623854 0.065 Uiso 1 1 calc R U . . .
C30 C 0.1514(3) 0.60957(18) 0.73538(12) 0.0452(9) Uani 1 1 d . . . . .
H30 H 0.154748 0.644363 0.750059 0.054 Uiso 1 1 calc R U . . .
C22 C 0.3928(4) 0.6587(2) 0.67066(13) 0.0533(12) Uani 1 1 d . . . . .
H22 H 0.400027 0.692152 0.687050 0.064 Uiso 1 1 calc R U . . .
C18 C 0.3808(3) 0.62892(19) 0.48523(14) 0.0550(11) Uani 1 1 d . . . . .
H18A H 0.420536 0.598353 0.499842 0.083 Uiso 1 1 calc R U . . .
H18B H 0.337302 0.614025 0.460448 0.083 Uiso 1 1 calc R U . . .
H18C H 0.336690 0.646364 0.504818 0.083 Uiso 1 1 calc R U . . .
C39 C 0.7847(3) 0.5002(2) 0.63099(15) 0.0604(12) Uani 1 1 d . . . . .
H39A H 0.812710 0.492075 0.660780 0.072 Uiso 1 1 calc R U . . .
H39B H 0.842140 0.500233 0.612763 0.072 Uiso 1 1 calc R U . . .
C38 C 0.7006(4) 0.4590(2) 0.61493(15) 0.0643(13) Uani 1 1 d . . . . .
H38A H 0.730470 0.424380 0.604042 0.077 Uiso 1 1 calc R U . . .
H38B H 0.656785 0.449050 0.637593 0.077 Uiso 1 1 calc R U . . .
O2 O -0.0392(5) 0.4016(3) 0.7288(2) 0.079(2) Uani 0.5 1 d DG U P A -1
C44 C 0.0010(8) 0.3661(4) 0.7634(3) 0.116(5) Uani 0.5 1 d DG U P A -1
H44A H -0.033980 0.372938 0.789287 0.139 Uiso 0.5 1 calc R U P A -1
H44B H 0.076760 0.370887 0.770342 0.139 Uiso 0.5 1 calc R U P A -1
C42 C -0.1354(8) 0.3168(3) 0.7229(3) 0.085(3) Uani 0.5 1 d G U P A -1
H42A H -0.186476 0.313159 0.743874 0.102 Uiso 0.5 1 calc R U P A -1
H42B H -0.153835 0.290381 0.699136 0.102 Uiso 0.5 1 calc R U P A -1
C41 C -0.1308(5) 0.3771(3) 0.7067(2) 0.073(3) Uani 0.5 1 d DG U P A -1
H41A H -0.126910 0.377465 0.675526 0.088 Uiso 0.5 1 calc R U P A -1
H41B H -0.193166 0.398145 0.712781 0.088 Uiso 0.5 1 calc R U P A -1
C43 C -0.0269(11) 0.3065(5) 0.7435(6) 0.078(5) Uani 0.5 1 d . . P A -1
H43A H 0.020296 0.295890 0.722228 0.093 Uiso 0.5 1 calc R U P A -1
H43B H -0.025259 0.277180 0.765718 0.093 Uiso 0.5 1 calc R U P A -1
C48A C -0.486(2) 0.4178(8) 0.7419(8) 0.088(4) Uani 0.3 1 d D U P B -2
H48A H -0.544561 0.438140 0.726366 0.105 Uiso 0.3 1 calc R U P B -2
H48B H -0.455528 0.441824 0.765631 0.105 Uiso 0.3 1 calc R U P B -2
C46A C -0.4616(15) 0.3223(10) 0.7333(6) 0.084(4) Uani 0.3 1 d D U P B -2
H46A H -0.401084 0.307577 0.751729 0.100 Uiso 0.3 1 calc R U P B -2
H46B H -0.507132 0.290466 0.723733 0.100 Uiso 0.3 1 calc R U P B -2
O3A O -0.4080(10) 0.4070(6) 0.7133(4) 0.089(3) Uani 0.3 1 d D U P B -2
C45A C -0.4270(15) 0.3513(8) 0.6962(6) 0.079(4) Uani 0.3 1 d D U P B -2
H45A H -0.363047 0.334268 0.687464 0.095 Uiso 0.3 1 calc R U P B -2
H45B H -0.481487 0.351367 0.671729 0.095 Uiso 0.3 1 calc R U P B -2
C47A C -0.5227(16) 0.3654(9) 0.7590(7) 0.084(4) Uani 0.3 1 d D U P B -2
H47A H -0.598683 0.361076 0.752577 0.101 Uiso 0.3 1 calc R U P B -2
H47B H -0.503322 0.362192 0.790118 0.101 Uiso 0.3 1 calc R U P B -2
O3B O -0.3589(19) 0.2735(8) 0.7040(9) 0.140(9) Uani 0.2 1 d DG U P C -3
C45B C -0.4398(16) 0.3141(12) 0.7060(13) 0.166(12) Uani 0.2 1 d DG U P C -3
H45C H -0.484696 0.303730 0.728128 0.199 Uiso 0.2 1 calc R U P C -3
H45D H -0.483142 0.316667 0.678198 0.199 Uiso 0.2 1 calc R U P C -3
C46B C -0.386(3) 0.3701(10) 0.7169(15) 0.151(12) Uani 0.2 1 d DG U P C -3
H46C H -0.371869 0.375392 0.748156 0.181 Uiso 0.2 1 calc R U P C -3
H46D H -0.427096 0.402031 0.704446 0.181 Uiso 0.2 1 calc R U P C -3
C47B C -0.285(2) 0.3633(9) 0.6963(13) 0.155(12) Uani 0.2 1 d DG U P C -3
H47C H -0.294707 0.372132 0.665532 0.186 Uiso 0.2 1 calc R U P C -3
H47D H -0.228787 0.387316 0.710417 0.186 Uiso 0.2 1 calc R U P C -3
C48B C -0.2606(16) 0.3011(10) 0.7040(11) 0.133(10) Uani 0.2 1 d DG U P C -3
H48C H -0.222135 0.285896 0.681173 0.159 Uiso 0.2 1 calc R U P C -3
H48D H -0.218190 0.295691 0.731734 0.159 Uiso 0.2 1 calc R U P C -3


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Ce1 Ge1 3.2158(4) 7_666 ?
Ce1 Ge1 3.1088(4) . ?
Ce1 C12 2.831(3) . ?
Ce1 C5 2.733(3) . ?
Ce1 C4 2.761(3) . ?
Ce1 C10 2.810(3) . ?
Ce1 C3 2.740(3) . ?
Ce1 C11 2.788(3) . ?
Ce1 C1 2.770(3) . ?
Ce1 C2 2.744(3) . ?
Ce1 C9 2.878(3) . ?
Ce1 C8 2.771(3) . ?
Ce1 C7 2.748(3) . ?
Ce1 C6 2.731(3) . ?
Ce2 C32 2.756(3) . ?
Ce2 C33 2.743(3) . ?
Ce2 C34 2.739(4) . ?
Ce2 C31 2.768(4) . ?
Ce2 C35 2.741(4) . ?
Ce2 C28 2.758(4) . ?
Ce2 C29 2.723(4) . ?
Ce2 C36 2.738(3) . ?
Ce2 C25 2.750(3) . ?
Ce2 C21 2.769(4) . ?
Ce2 C24 2.743(4) . ?
Ce2 C27 2.755(4) . ?
Ce2 C26 2.759(4) . ?
Ce2 C23 2.738(4) . ?
Ce2 C30 2.741(4) . ?
Ce2 C22 2.752(4) . ?
Ge1 K2 3.4695(8) . ?
Ge1 C12 1.952(3) . ?
Ge1 C9 1.956(3) . ?
K2 O1 2.669(3) . ?
K2 C12 3.237(3) . ?
K2 C10 3.107(3) . ?
K2 C11 3.065(3) . ?
K2 C9 3.306(3) . ?
K2 C28 3.268(4) . ?
K2 C25 3.135(4) . ?
K2 C21 3.193(4) . ?
K2 C24 3.085(4) . ?
K2 C27 3.278(4) . ?
K2 C26 3.226(4) . ?
K2 C23 3.091(4) . ?
K2 C22 3.123(4) . ?
K3 K3 0.000000(5) 2_556 ?
K3 C32 3.144(4) . ?
K3 C32 3.145(4) 2_556 ?
K3 C33 3.159(3) 2_556 ?
K3 C33 3.159(3) . ?
K3 C34 3.167(3) . ?
K3 C34 3.168(3) 2_556 ?
K3 C31 3.128(4) . ?
K3 C35 3.165(3) 2_556 ?
K3 C35 3.165(3) . ?
K3 C29 3.139(4) . ?
K3 C29 3.139(4) 2_556 ?
K3 C36 3.160(4) 2_556 ?
K3 C36 3.160(4) . ?
K3 C30 3.129(4) . ?
K3 O2 2.737(6) . ?
K1 K1 0.0000 5_676 ?
K1 C5 3.012(4) . ?
K1 C5 3.012(4) 5_676 ?
K1 C4 2.963(3) 5_676 ?
K1 C4 2.963(3) . ?
K1 C3 3.007(4) 5_676 ?
K1 C3 3.007(4) . ?
K1 C1 3.001(3) 5_676 ?
K1 C1 3.001(3) . ?
K1 C2 3.039(4) . ?
K1 C2 3.038(4) 5_676 ?
K1 C8 2.979(3) . ?
K1 C8 2.979(3) 5_676 ?
K1 C7 3.010(3) 5_676 ?
K1 C7 3.011(3) . ?
K1 C6 3.038(4) . ?
K1 C6 3.038(4) 5_676 ?
Si07 C9 1.846(3) . ?
Si07 C15 1.882(4) . ?
Si07 C13 1.873(4) . ?
Si07 C14 1.886(4) . ?
Si08 C12 1.844(3) . ?
Si08 C16 1.876(4) . ?
Si08 C17 1.882(4) . ?
Si08 C18 1.889(4) . ?
O1 C37 1.433(5) . ?
O1 C40 1.445(5) . ?
C12 C11 1.434(4) . ?
C5 H5 0.9500 . ?
C5 C4 1.414(5) . ?
C5 C6 1.413(5) . ?
C4 H4 0.9500 . ?
C4 C3 1.410(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.408(5) . ?
C32 C31 1.399(5) . ?
C10 C11 1.416(5) . ?
C10 C9 1.436(4) . ?
C10 C19 1.518(4) . ?
C3 H3 0.9500 . ?
C3 C2 1.409(5) . ?
C11 C20 1.515(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.411(5) . ?
C1 C8 1.407(5) . ?
C2 H2 0.9500 . ?
C8 H8 0.9500 . ?
C8 C7 1.398(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C33 H33 0.9500 . ?
C33 C34 1.407(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.415(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C31 H31 0.9500 . ?
C31 C30 1.399(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.419(5) . ?
C28 H28 0.9500 . ?
C28 C21 1.412(8) . ?
C28 C27 1.402(8) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C29 H29 0.9500 . ?
C29 C36 1.403(6) . ?
C29 C30 1.399(6) . ?
C36 H36 0.9500 . ?
C7 H7 0.9500 . ?
C7 C6 1.403(5) . ?
C6 H6 0.9500 . ?
C25 H25 0.9500 . ?
C25 C24 1.391(6) . ?
C25 C26 1.408(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C21 H21 0.9500 . ?
C21 C22 1.407(7) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C24 H24 0.9500 . ?
C24 C23 1.401(6) . ?
C27 H27 0.9500 . ?
C27 C26 1.394(6) . ?
C26 H26 0.9500 . ?
C23 H23 0.9500 . ?
C23 C22 1.404(6) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.510(6) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C39 1.494(7) . ?
C30 H30 0.9500 . ?
C22 H22 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C38 1.517(7) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
O2 C44 1.4355 . ?
O2 C41 1.4360 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C43 1.583(15) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C41 1.5312 . ?
C42 C43 1.506(15) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C48A H48A 0.9900 . ?
C48A H48B 0.9900 . ?
C48A O3A 1.447(18) . ?
C48A C47A 1.47(2) . ?
C46A H46A 0.9900 . ?
C46A H46B 0.9900 . ?
C46A C45A 1.47(2) . ?
C46A C47A 1.58(3) . ?
O3A C45A 1.445(18) . ?
C45A H45A 0.9900 . ?
C45A H45B 0.9900 . ?
C47A H47A 0.9900 . ?
C47A H47B 0.9900 . ?
O3B C45B 1.4366 . ?
O3B C48B 1.4365 . ?
C45B H45C 0.9900 . ?
C45B H45D 0.9900 . ?
C45B C46B 1.5324 . ?
C46B H46C 0.9900 . ?
C46B H46D 0.9900 . ?
C46B C47B 1.5355 . ?
C47B H47C 0.9900 . ?
C47B H47D 0.9900 . ?
C47B C48B 1.5318 . ?
C48B H48C 0.9900 . ?
C48B H48D 0.9900 . ?

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 Ce1 Ge1 69.549(10) . 7_666 ?
C12 Ce1 Ge1 93.07(6) . 7_666 ?
C12 Ce1 Ge1 38.01(6) . . ?
C12 Ce1 C9 55.90(9) . . ?
C5 Ce1 Ge1 132.88(7) . 7_666 ?
C5 Ce1 Ge1 133.73(8) . . ?
C5 Ce1 C12 95.85(10) . . ?
C5 Ce1 C4 29.81(10) . . ?
C5 Ce1 C10 95.82(10) . . ?
C5 Ce1 C3 57.04(11) . . ?
C5 Ce1 C11 81.05(10) . . ?
C5 Ce1 C1 83.99(10) . . ?
C5 Ce1 C2 77.28(11) . . ?
C5 Ce1 C9 125.02(9) . . ?
C5 Ce1 C8 75.81(10) . . ?
C5 Ce1 C7 56.47(10) . . ?
C4 Ce1 Ge1 133.41(7) . . ?
C4 Ce1 Ge1 156.09(7) . 7_666 ?
C4 Ce1 C12 103.75(10) . . ?
C4 Ce1 C10 79.34(9) . . ?
C4 Ce1 C11 78.22(10) . . ?
C4 Ce1 C1 75.54(10) . . ?
C4 Ce1 C9 105.55(9) . . ?
C4 Ce1 C8 82.60(10) . . ?
C10 Ce1 Ge1 56.28(6) . . ?
C10 Ce1 Ge1 124.56(6) . 7_666 ?
C10 Ce1 C12 50.77(9) . . ?
C10 Ce1 C9 29.22(9) . . ?
C3 Ce1 Ge1 143.36(8) . 7_666 ?
C3 Ce1 Ge1 134.31(7) . . ?
C3 Ce1 C12 122.79(10) . . ?
C3 Ce1 C4 29.70(10) . . ?
C3 Ce1 C10 80.39(10) . . ?
C3 Ce1 C11 93.36(10) . . ?
C3 Ce1 C1 56.18(10) . . ?
C3 Ce1 C2 29.78(10) . . ?
C3 Ce1 C9 96.84(10) . . ?
C3 Ce1 C8 75.70(10) . . ?
C3 Ce1 C7 84.03(10) . . ?
C11 Ce1 Ge1 56.39(7) . . ?
C11 Ce1 Ge1 121.67(7) . 7_666 ?
C11 Ce1 C12 29.56(9) . . ?
C11 Ce1 C10 29.29(10) . . ?
C11 Ce1 C9 50.50(9) . . ?
C1 Ce1 Ge1 87.87(7) . 7_666 ?
C1 Ce1 Ge1 142.06(7) . . ?
C1 Ce1 C12 178.84(9) . . ?
C1 Ce1 C10 128.09(10) . . ?
C1 Ce1 C11 149.36(9) . . ?
C1 Ce1 C9 123.30(10) . . ?
C1 Ce1 C8 29.42(10) . . ?
C2 Ce1 Ge1 113.77(7) . 7_666 ?
C2 Ce1 Ge1 137.47(7) . . ?
C2 Ce1 C12 149.20(10) . . ?
C2 Ce1 C4 56.52(10) . . ?
C2 Ce1 C10 99.54(10) . . ?
C2 Ce1 C11 120.19(10) . . ?
C2 Ce1 C1 29.65(10) . . ?
C2 Ce1 C9 103.41(10) . . ?
C2 Ce1 C8 56.32(10) . . ?
C2 Ce1 C7 76.74(10) . . ?
C9 Ce1 Ge1 97.92(6) . 7_666 ?
C9 Ce1 Ge1 37.89(7) . . ?
C8 Ce1 Ge1 74.71(6) . 7_666 ?
C8 Ce1 Ge1 143.99(7) . . ?
C8 Ce1 C12 151.61(10) . . ?
C8 Ce1 C10 155.45(9) . . ?
C8 Ce1 C11 156.79(10) . . ?
C8 Ce1 C9 149.76(10) . . ?
C7 Ce1 Ge1 141.39(7) . . ?
C7 Ce1 Ge1 80.69(7) . 7_666 ?
C7 Ce1 C12 124.58(10) . . ?
C7 Ce1 C4 75.80(10) . . ?
C7 Ce1 C10 152.27(9) . . ?
C7 Ce1 C11 130.73(10) . . ?
C7 Ce1 C1 56.24(10) . . ?
C7 Ce1 C9 178.51(9) . . ?
C7 Ce1 C8 29.35(10) . . ?
C6 Ce1 Ge1 136.82(8) . . ?
C6 Ce1 Ge1 103.11(7) . 7_666 ?
C6 Ce1 C12 103.84(10) . . ?
C6 Ce1 C5 29.97(10) . . ?
C6 Ce1 C4 56.72(10) . . ?
C6 Ce1 C10 123.43(10) . . ?
C6 Ce1 C3 77.25(11) . . ?
C6 Ce1 C11 101.77(10) . . ?
C6 Ce1 C1 76.58(11) . . ?
C6 Ce1 C2 85.24(11) . . ?
C6 Ce1 C9 151.73(10) . . ?
C6 Ce1 C8 56.19(11) . . ?
C6 Ce1 C7 29.67(10) . . ?
C32 Ce2 C31 29.34(11) . . ?
C32 Ce2 C28 176.52(15) . . ?
C32 Ce2 C21 153.01(16) . . ?
C32 Ce2 C26 120.72(11) . . ?
C33 Ce2 C32 29.68(11) . . ?
C33 Ce2 C31 56.18(11) . . ?
C33 Ce2 C28 147.66(16) . . ?
C33 Ce2 C25 95.82(10) . . ?
C33 Ce2 C21 177.25(15) . . ?
C33 Ce2 C24 104.38(11) . . ?
C33 Ce2 C27 121.17(13) . . ?
C33 Ce2 C26 102.12(11) . . ?
C33 Ce2 C22 152.46(14) . . ?
C34 Ce2 C32 56.55(11) . . ?
C34 Ce2 C33 29.74(11) . . ?
C34 Ce2 C31 76.24(11) . . ?
C34 Ce2 C35 29.92(11) . . ?
C34 Ce2 C28 121.74(15) . . ?
C34 Ce2 C25 105.23(11) . . ?
C34 Ce2 C21 148.29(15) . . ?
C34 Ce2 C24 125.43(11) . . ?
C34 Ce2 C27 102.73(12) . . ?
C34 Ce2 C26 96.32(11) . . ?
C34 Ce2 C30 84.01(11) . . ?
C34 Ce2 C22 177.78(14) . . ?
C31 Ce2 C21 126.54(15) . . ?
C35 Ce2 C32 76.60(11) . . ?
C35 Ce2 C33 56.75(11) . . ?
C35 Ce2 C31 84.07(11) . . ?
C35 Ce2 C28 103.14(13) . . ?
C35 Ce2 C25 126.49(12) . . ?
C35 Ce2 C21 122.07(13) . . ?
C35 Ce2 C24 153.14(12) . . ?
C35 Ce2 C27 97.04(12) . . ?
C35 Ce2 C26 105.80(11) . . ?
C35 Ce2 C22 148.09(13) . . ?
C28 Ce2 C31 154.10(16) . . ?
C28 Ce2 C21 29.61(16) . . ?
C28 Ce2 C26 55.92(15) . . ?
C29 Ce2 C32 76.09(11) . . ?
C29 Ce2 C33 83.98(10) . . ?
C29 Ce2 C34 76.65(11) . . ?
C29 Ce2 C31 56.27(12) . . ?
C29 Ce2 C35 56.77(12) . . ?
C29 Ce2 C28 106.74(13) . . ?
C29 Ce2 C36 29.77(12) . . ?
C29 Ce2 C25 175.76(13) . . ?
C29 Ce2 C21 97.36(12) . . ?
C29 Ce2 C24 146.70(13) . . ?
C29 Ce2 C27 127.64(13) . . ?
C29 Ce2 C26 154.53(13) . . ?
C29 Ce2 C23 120.67(13) . . ?
C29 Ce2 C30 29.67(12) . . ?
C29 Ce2 C22 102.64(12) . . ?
C36 Ce2 C32 84.24(11) . . ?
C36 Ce2 C33 76.83(11) . . ?
C36 Ce2 C34 57.03(11) . . ?
C36 Ce2 C31 76.45(11) . . ?
C36 Ce2 C35 30.03(12) . . ?
C36 Ce2 C28 97.25(12) . . ?
C36 Ce2 C25 154.21(13) . . ?
C36 Ce2 C21 103.15(11) . . ?
C36 Ce2 C24 176.43(13) . . ?
C36 Ce2 C27 106.50(12) . . ?
C36 Ce2 C26 127.02(13) . . ?
C36 Ce2 C23 147.21(13) . . ?
C36 Ce2 C30 56.64(13) . . ?
C36 Ce2 C22 121.44(12) . . ?
C25 Ce2 C32 101.67(11) . . ?
C25 Ce2 C31 120.22(12) . . ?
C25 Ce2 C28 75.63(13) . . ?
C25 Ce2 C21 83.02(11) . . ?
C25 Ce2 C27 55.96(13) . . ?
C25 Ce2 C26 29.61(12) . . ?
C25 Ce2 C22 75.63(12) . . ?
C24 Ce2 C32 95.19(11) . . ?
C24 Ce2 C31 101.35(11) . . ?
C24 Ce2 C28 83.51(11) . . ?
C24 Ce2 C25 29.34(12) . . ?
C24 Ce2 C21 75.81(12) . . ?
C24 Ce2 C27 75.85(12) . . ?
C24 Ce2 C26 56.21(12) . . ?
C24 Ce2 C22 56.19(12) . . ?
C27 Ce2 C32 147.05(13) . . ?
C27 Ce2 C31 175.81(13) . . ?
C27 Ce2 C28 29.48(16) . . ?
C27 Ce2 C21 56.13(16) . . ?
C27 Ce2 C26 29.28(13) . . ?
C26 Ce2 C31 146.55(12) . . ?
C26 Ce2 C21 75.65(13) . . ?
C23 Ce2 C32 104.09(12) . . ?
C23 Ce2 C33 124.96(12) . . ?
C23 Ce2 C34 152.40(12) . . ?
C23 Ce2 C31 95.26(12) . . ?
C23 Ce2 C35 177.24(12) . . ?
C23 Ce2 C28 76.34(14) . . ?
C23 Ce2 C25 56.12(13) . . ?
C23 Ce2 C21 56.33(14) . . ?
C23 Ce2 C24 29.63(12) . . ?
C23 Ce2 C27 83.82(13) . . ?
C23 Ce2 C26 76.22(12) . . ?
C23 Ce2 C30 101.53(13) . . ?
C23 Ce2 C22 29.63(13) . . ?
C30 Ce2 C32 55.99(11) . . ?
C30 Ce2 C33 76.05(11) . . ?
C30 Ce2 C31 29.42(12) . . ?
C30 Ce2 C35 76.58(12) . . ?
C30 Ce2 C28 127.42(15) . . ?
C30 Ce2 C25 146.22(13) . . ?
C30 Ce2 C21 106.29(14) . . ?
C30 Ce2 C24 120.21(13) . . ?
C30 Ce2 C27 154.77(14) . . ?
C30 Ce2 C26 175.69(13) . . ?
C30 Ce2 C22 96.40(13) . . ?
C22 Ce2 C32 125.42(14) . . ?
C22 Ce2 C31 105.16(13) . . ?
C22 Ce2 C28 56.35(17) . . ?
C22 Ce2 C21 29.54(15) . . ?
C22 Ce2 C27 76.00(14) . . ?
C22 Ce2 C26 83.45(12) . . ?
Ce1 Ge1 Ce1 110.450(11) . 7_666 ?
Ce1 Ge1 K2 137.407(18) 7_666 . ?
Ce1 Ge1 K2 111.472(17) . . ?
C12 Ge1 Ce1 129.36(9) . 7_666 ?
C12 Ge1 Ce1 63.28(10) . . ?
C12 Ge1 K2 66.64(9) . . ?
C12 Ge1 C9 86.46(13) . . ?
C9 Ge1 Ce1 139.28(10) . 7_666 ?
C9 Ge1 Ce1 64.66(9) . . ?
C9 Ge1 K2 68.67(10) . . ?
O1 K2 Ge1 84.05(6) . . ?
O1 K2 C12 108.76(8) . . ?
O1 K2 C10 129.35(8) . . ?
O1 K2 C11 133.15(8) . . ?
O1 K2 C9 103.94(8) . . ?
O1 K2 C28 76.74(11) . . ?
O1 K2 C25 103.12(10) . . ?
O1 K2 C21 98.13(13) . . ?
O1 K2 C24 128.18(10) . . ?
O1 K2 C27 69.20(9) . . ?
O1 K2 C26 79.84(10) . . ?
O1 K2 C23 139.23(10) . . ?
O1 K2 C22 123.69(11) . . ?
C12 K2 Ge1 33.61(6) . . ?
C12 K2 C9 48.28(8) . . ?
C12 K2 C28 174.43(12) . . ?
C12 K2 C27 157.49(11) . . ?
C10 K2 Ge1 50.10(6) . . ?
C10 K2 C12 44.76(8) . . ?
C10 K2 C9 25.64(8) . . ?
C10 K2 C28 131.12(14) . . ?
C10 K2 C25 126.48(10) . . ?
C10 K2 C21 106.65(12) . . ?
C10 K2 C27 153.30(11) . . ?
C10 K2 C26 150.80(10) . . ?
C10 K2 C22 89.66(10) . . ?
C11 K2 Ge1 50.29(6) . . ?
C11 K2 C12 26.13(8) . . ?
C11 K2 C10 26.51(9) . . ?
C11 K2 C9 44.42(8) . . ?
C11 K2 C28 148.38(13) . . ?
C11 K2 C25 109.52(10) . . ?
C11 K2 C21 123.76(13) . . ?
C11 K2 C24 91.17(10) . . ?
C11 K2 C27 155.25(10) . . ?
C11 K2 C26 134.59(10) . . ?
C11 K2 C23 87.46(10) . . ?
C11 K2 C22 100.50(11) . . ?
C9 K2 Ge1 33.45(6) . . ?
C28 K2 Ge1 149.42(8) . . ?
C28 K2 C9 130.46(12) . . ?
C28 K2 C27 24.74(13) . . ?
C25 K2 Ge1 145.30(7) . . ?
C25 K2 C12 114.92(9) . . ?
C25 K2 C9 151.97(10) . . ?
C25 K2 C28 63.62(11) . . ?
C25 K2 C21 70.62(10) . . ?
C25 K2 C27 47.44(11) . . ?
C25 K2 C26 25.52(11) . . ?
C21 K2 Ge1 142.81(8) . . ?
C21 K2 C12 149.64(13) . . ?
C21 K2 C9 112.29(11) . . ?
C21 K2 C28 25.22(13) . . ?
C21 K2 C27 47.34(14) . . ?
C21 K2 C26 63.76(11) . . ?
C24 K2 Ge1 139.30(7) . . ?
C24 K2 C12 105.92(9) . . ?
C24 K2 C10 102.37(10) . . ?
C24 K2 C9 127.88(10) . . ?
C24 K2 C28 70.37(10) . . ?
C24 K2 C25 25.83(11) . . ?
C24 K2 C21 65.27(10) . . ?
C24 K2 C27 64.08(10) . . ?
C24 K2 C26 48.45(11) . . ?
C24 K2 C23 26.23(11) . . ?
C24 K2 C22 49.27(11) . . ?
C27 K2 Ge1 153.24(8) . . ?
C27 K2 C9 153.94(11) . . ?
C26 K2 Ge1 151.23(8) . . ?
C26 K2 C12 133.76(10) . . ?
C26 K2 C9 175.12(9) . . ?
C26 K2 C28 46.94(13) . . ?
C26 K2 C27 24.73(11) . . ?
C23 K2 Ge1 136.43(8) . . ?
C23 K2 C12 110.31(10) . . ?
C23 K2 C10 87.77(9) . . ?
C23 K2 C9 110.42(10) . . ?
C23 K2 C28 64.49(12) . . ?
C23 K2 C25 48.98(11) . . ?
C23 K2 C21 48.83(13) . . ?
C23 K2 C27 70.28(11) . . ?
C23 K2 C26 64.92(10) . . ?
C23 K2 C22 26.11(12) . . ?
C22 K2 Ge1 137.80(8) . . ?
C22 K2 C12 126.47(11) . . ?
C22 K2 C9 104.62(10) . . ?
C22 K2 C28 47.97(14) . . ?
C22 K2 C25 65.23(10) . . ?
C22 K2 C21 25.72(13) . . ?
C22 K2 C27 63.91(12) . . ?
C22 K2 C26 70.56(11) . . ?
K3 K3 Ce2 0(9) 2_556 2_556 ?
K3 K3 C32 0(10) 2_556 . ?
K3 K3 C32 0(10) 2_556 2_556 ?
K3 K3 C33 0(10) 2_556 . ?
K3 K3 C33 0(10) 2_556 2_556 ?
K3 K3 C34 0(10) 2_556 2_556 ?
K3 K3 C34 0(10) 2_556 . ?
K3 K3 C31 0(10) 2_556 . ?
K3 K3 C35 0(10) 2_556 . ?
K3 K3 C35 0(10) 2_556 2_556 ?
K3 K3 C29 0(10) 2_556 2_556 ?
K3 K3 C29 0(10) 2_556 . ?
K3 K3 C36 0(10) 2_556 2_556 ?
K3 K3 C36 0(10) 2_556 . ?
K3 K3 C30 0(10) 2_556 . ?
K3 K3 O2 0(10) 2_556 . ?
C32 K3 Ce2 122.52(7) . 2_556 ?
C32 K3 Ce2 35.90(6) 2_556 2_556 ?
C32 K3 C32 124.90(15) . 2_556 ?
C32 K3 C33 150.08(11) . 2_556 ?
C32 K3 C33 25.82(10) . . ?
C32 K3 C33 25.81(10) 2_556 2_556 ?
C32 K3 C33 150.08(11) 2_556 . ?
C32 K3 C34 48.71(10) 2_556 2_556 ?
C32 K3 C34 155.52(10) 2_556 . ?
C32 K3 C34 155.52(9) . 2_556 ?
C32 K3 C34 48.71(10) . . ?
C32 K3 C35 65.36(9) 2_556 2_556 ?
C32 K3 C35 132.61(9) . 2_556 ?
C32 K3 C35 65.36(9) . . ?
C32 K3 C35 132.61(9) 2_556 . ?
C32 K3 C36 71.53(9) 2_556 2_556 ?
C32 K3 C36 107.54(10) 2_556 . ?
C32 K3 C36 107.54(10) . 2_556 ?
C32 K3 C36 71.53(9) . . ?
C33 K3 Ce2 142.25(7) . 2_556 ?
C33 K3 Ce2 35.71(6) 2_556 2_556 ?
C33 K3 C33 175.85(15) . 2_556 ?
C33 K3 C34 157.03(10) 2_556 . ?
C33 K3 C34 25.69(9) . . ?
C33 K3 C34 157.04(10) . 2_556 ?
C33 K3 C34 25.69(10) 2_556 2_556 ?
C33 K3 C35 48.67(9) . . ?
C33 K3 C35 132.90(9) 2_556 . ?
C33 K3 C35 48.67(9) 2_556 2_556 ?
C33 K3 C35 132.90(9) . 2_556 ?
C33 K3 C36 65.22(9) . . ?
C33 K3 C36 65.22(9) 2_556 2_556 ?
C33 K3 C36 114.71(9) . 2_556 ?
C33 K3 C36 114.70(9) 2_556 . ?
C34 K3 Ce2 166.31(7) . 2_556 ?
C34 K3 Ce2 35.68(7) 2_556 2_556 ?
C34 K3 C34 148.61(14) . 2_556 ?
C31 K3 Ce2 111.12(7) . 2_556 ?
C31 K3 C32 25.77(10) . . ?
C31 K3 C32 101.37(11) . 2_556 ?
C31 K3 C33 48.76(10) . . ?
C31 K3 C33 127.17(11) . 2_556 ?
C31 K3 C34 65.38(10) . . ?
C31 K3 C34 145.90(10) . 2_556 ?
C31 K3 C35 137.74(10) . 2_556 ?
C31 K3 C35 71.78(10) . . ?
C31 K3 C29 48.82(10) . . ?
C31 K3 C29 89.09(11) . 2_556 ?
C31 K3 C36 112.79(11) . 2_556 ?
C31 K3 C36 65.62(10) . . ?
C31 K3 C30 25.85(10) . . ?
C35 K3 Ce2 35.71(7) 2_556 2_556 ?
C35 K3 Ce2 167.83(7) . 2_556 ?
C35 K3 C34 25.82(9) . . ?
C35 K3 C34 138.42(10) . 2_556 ?
C35 K3 C34 25.82(9) 2_556 2_556 ?
C35 K3 C34 138.42(10) 2_556 . ?
C35 K3 C35 147.35(14) . 2_556 ?
C29 K3 Ce2 123.72(8) . 2_556 ?
C29 K3 Ce2 35.27(6) 2_556 2_556 ?
C29 K3 C32 65.01(9) 2_556 2_556 ?
C29 K3 C32 65.01(10) . . ?
C29 K3 C32 90.70(10) . 2_556 ?
C29 K3 C32 90.70(10) 2_556 . ?
C29 K3 C33 107.08(9) . 2_556 ?
C29 K3 C33 107.08(9) 2_556 . ?
C29 K3 C33 70.99(9) 2_556 2_556 ?
C29 K3 C33 70.98(9) . . ?
C29 K3 C34 131.53(10) . 2_556 ?
C29 K3 C34 131.53(10) 2_556 . ?
C29 K3 C34 64.97(10) . . ?
C29 K3 C34 64.97(10) 2_556 2_556 ?
C29 K3 C35 48.67(10) 2_556 2_556 ?
C29 K3 C35 155.46(9) 2_556 . ?
C29 K3 C35 155.46(9) . 2_556 ?
C29 K3 C35 48.67(10) . . ?
C29 K3 C29 127.35(17) 2_556 . ?
C29 K3 C36 25.74(11) 2_556 2_556 ?
C29 K3 C36 152.37(12) . 2_556 ?
C29 K3 C36 25.74(11) . . ?
C29 K3 C36 152.37(12) 2_556 . ?
C36 K3 Ce2 35.63(6) 2_556 2_556 ?
C36 K3 Ce2 143.41(7) . 2_556 ?
C36 K3 C34 131.87(9) . 2_556 ?
C36 K3 C34 131.87(9) 2_556 . ?
C36 K3 C34 48.82(10) 2_556 2_556 ?
C36 K3 C34 48.82(10) . . ?
C36 K3 C35 25.94(10) 2_556 2_556 ?
C36 K3 C35 155.32(10) 2_556 . ?
C36 K3 C35 155.32(10) . 2_556 ?
C36 K3 C35 25.94(10) . . ?
C36 K3 C36 178.09(16) 2_556 . ?
C30 K3 Ce2 111.79(8) . 2_556 ?
C30 K3 C32 48.57(10) . . ?
C30 K3 C32 88.12(10) . 2_556 ?
C30 K3 C33 64.99(10) . . ?
C30 K3 C33 111.62(10) . 2_556 ?
C30 K3 C34 71.24(10) . . ?
C30 K3 C34 136.70(10) . 2_556 ?
C30 K3 C35 147.08(11) . 2_556 ?
C30 K3 C35 65.33(10) . . ?
C30 K3 C29 103.56(12) . 2_556 ?
C30 K3 C29 25.80(11) . . ?
C30 K3 C36 48.82(11) . . ?
C30 K3 C36 129.30(12) . 2_556 ?
O2 K3 Ce2 106.32(14) . 2_556 ?
O2 K3 C32 126.75(16) . 2_556 ?
O2 K3 C32 106.67(16) . . ?
O2 K3 C33 82.95(16) . . ?
O2 K3 C33 101.08(16) . 2_556 ?
O2 K3 C34 78.99(16) . 2_556 ?
O2 K3 C34 70.93(16) . . ?
O2 K3 C31 131.64(16) . . ?
O2 K3 C35 70.68(16) . 2_556 ?
O2 K3 C35 78.05(16) . . ?
O2 K3 C29 105.52(17) . 2_556 ?
O2 K3 C29 125.52(16) . . ?
O2 K3 C36 99.90(17) . . ?
O2 K3 C36 81.96(16) . 2_556 ?
O2 K3 C30 141.74(16) . . ?
K1 K1 Ce1 0(5) 5_676 5_676 ?
K1 K1 C5 0(10) 5_676 . ?
K1 K1 C5 0(10) 5_676 5_676 ?
K1 K1 C4 0(10) 5_676 5_676 ?
K1 K1 C4 0(10) 5_676 . ?
K1 K1 C3 0(10) 5_676 . ?
K1 K1 C3 0(10) 5_676 5_676 ?
K1 K1 C1 0(10) 5_676 . ?
K1 K1 C1 0(10) 5_676 5_676 ?
K1 K1 C2 0(10) 5_676 5_676 ?
K1 K1 C2 0(10) 5_676 . ?
K1 K1 C8 0(10) 5_676 5_676 ?
K1 K1 C8 0(10) 5_676 . ?
K1 K1 C7 0(10) 5_676 5_676 ?
K1 K1 C7 0(10) 5_676 . ?
K1 K1 C6 0(10) 5_676 5_676 ?
K1 K1 C6 0(10) 5_676 . ?
C5 K1 Ce1 37.43(6) 5_676 5_676 ?
C5 K1 Ce1 142.57(6) . 5_676 ?
C5 K1 C5 180.0 5_676 . ?
C5 K1 C2 68.84(9) 5_676 5_676 ?
C5 K1 C2 68.84(9) . . ?
C5 K1 C2 111.16(9) 5_676 . ?
C5 K1 C2 111.16(9) . 5_676 ?
C5 K1 C6 152.99(9) . 5_676 ?
C5 K1 C6 27.01(9) . . ?
C5 K1 C6 27.00(9) 5_676 5_676 ?
C5 K1 C6 153.00(9) 5_676 . ?
C4 K1 Ce1 142.21(6) . 5_676 ?
C4 K1 Ce1 37.79(6) 5_676 5_676 ?
C4 K1 C5 27.36(9) 5_676 5_676 ?
C4 K1 C5 152.64(9) 5_676 . ?
C4 K1 C5 27.36(9) . . ?
C4 K1 C5 152.64(9) . 5_676 ?
C4 K1 C4 180.0 . 5_676 ?
C4 K1 C3 152.69(10) . 5_676 ?
C4 K1 C3 27.31(10) . . ?
C4 K1 C3 27.31(10) 5_676 5_676 ?
C4 K1 C3 152.69(10) 5_676 . ?
C4 K1 C1 69.24(9) 5_676 5_676 ?
C4 K1 C1 110.76(9) 5_676 . ?
C4 K1 C1 69.24(9) . . ?
C4 K1 C1 110.76(9) . 5_676 ?
C4 K1 C2 128.53(9) 5_676 . ?
C4 K1 C2 51.47(9) 5_676 5_676 ?
C4 K1 C2 51.47(9) . . ?
C4 K1 C2 128.53(9) . 5_676 ?
C4 K1 C8 75.84(9) . . ?
C4 K1 C8 75.84(9) 5_676 5_676 ?
C4 K1 C8 104.16(9) 5_676 . ?
C4 K1 C8 104.16(9) . 5_676 ?
C4 K1 C7 110.99(9) 5_676 . ?
C4 K1 C7 69.01(9) 5_676 5_676 ?
C4 K1 C7 110.99(9) . 5_676 ?
C4 K1 C7 69.01(9) . . ?
C4 K1 C6 128.48(9) . 5_676 ?
C4 K1 C6 51.52(9) . . ?
C4 K1 C6 51.52(9) 5_676 5_676 ?
C4 K1 C6 128.48(9) 5_676 . ?
C3 K1 Ce1 37.54(6) 5_676 5_676 ?
C3 K1 Ce1 142.46(6) . 5_676 ?
C3 K1 C5 128.53(9) 5_676 . ?
C3 K1 C5 51.47(9) 5_676 5_676 ?
C3 K1 C5 51.47(9) . . ?
C3 K1 C5 128.53(9) . 5_676 ?
C3 K1 C3 180.0 . 5_676 ?
C3 K1 C2 26.95(9) . . ?
C3 K1 C2 26.95(9) 5_676 5_676 ?
C3 K1 C2 153.04(9) 5_676 . ?
C3 K1 C2 153.05(9) . 5_676 ?
C3 K1 C7 104.76(9) 5_676 . ?
C3 K1 C7 75.23(9) 5_676 5_676 ?
C3 K1 C7 104.77(9) . 5_676 ?
C3 K1 C7 75.24(9) . . ?
C3 K1 C6 68.79(9) 5_676 5_676 ?
C3 K1 C6 111.21(9) 5_676 . ?
C3 K1 C6 111.21(9) . 5_676 ?
C3 K1 C6 68.79(9) . . ?
C1 K1 Ce1 141.91(7) . 5_676 ?
C1 K1 Ce1 38.10(7) 5_676 5_676 ?
C1 K1 C5 104.48(9) . 5_676 ?
C1 K1 C5 75.52(9) 5_676 5_676 ?
C1 K1 C5 104.48(9) 5_676 . ?
C1 K1 C5 75.52(9) . . ?
C1 K1 C3 51.17(9) 5_676 5_676 ?
C1 K1 C3 51.18(9) . . ?
C1 K1 C3 128.82(9) . 5_676 ?
C1 K1 C3 128.83(9) 5_676 . ?
C1 K1 C1 180.0 . 5_676 ?
C1 K1 C2 152.98(9) . 5_676 ?
C1 K1 C2 27.01(9) 5_676 5_676 ?
C1 K1 C2 152.99(9) 5_676 . ?
C1 K1 C2 27.02(9) . . ?
C1 K1 C7 51.27(9) . . ?
C1 K1 C7 51.27(9) 5_676 5_676 ?
C1 K1 C7 128.73(9) 5_676 . ?
C1 K1 C7 128.73(9) . 5_676 ?
C1 K1 C6 68.72(9) . . ?
C1 K1 C6 111.27(9) 5_676 . ?
C1 K1 C6 68.72(9) 5_676 5_676 ?
C1 K1 C6 111.28(9) . 5_676 ?
C2 K1 Ce1 142.27(6) . 5_676 ?
C2 K1 Ce1 37.73(6) 5_676 5_676 ?
C2 K1 C2 180.0 5_676 . ?
C8 K1 Ce1 141.96(7) . 5_676 ?
C8 K1 Ce1 38.04(7) 5_676 5_676 ?
C8 K1 C5 68.73(9) . . ?
C8 K1 C5 111.27(9) 5_676 . ?
C8 K1 C5 111.27(9) . 5_676 ?
C8 K1 C5 68.73(9) 5_676 5_676 ?
C8 K1 C3 68.80(9) . . ?
C8 K1 C3 111.20(9) . 5_676 ?
C8 K1 C3 68.80(9) 5_676 5_676 ?
C8 K1 C3 111.20(9) 5_676 . ?
C8 K1 C1 27.22(9) . . ?
C8 K1 C1 27.22(9) 5_676 5_676 ?
C8 K1 C1 152.78(9) . 5_676 ?
C8 K1 C1 152.79(9) 5_676 . ?
C8 K1 C2 51.25(9) . . ?
C8 K1 C2 128.75(9) . 5_676 ?
C8 K1 C2 51.25(9) 5_676 5_676 ?
C8 K1 C2 128.75(9) 5_676 . ?
C8 K1 C8 180.00(10) 5_676 . ?
C8 K1 C7 153.01(9) . 5_676 ?
C8 K1 C7 26.99(9) . . ?
C8 K1 C7 26.99(9) 5_676 5_676 ?
C8 K1 C7 153.01(9) 5_676 . ?
C8 K1 C6 51.01(9) . . ?
C8 K1 C6 51.01(9) 5_676 5_676 ?
C8 K1 C6 129.00(10) . 5_676 ?
C8 K1 C6 128.99(10) 5_676 . ?
C7 K1 Ce1 142.30(6) . 5_676 ?
C7 K1 Ce1 37.70(6) 5_676 5_676 ?
C7 K1 C5 129.00(9) 5_676 . ?
C7 K1 C5 51.00(9) 5_676 5_676 ?
C7 K1 C5 129.00(9) . 5_676 ?
C7 K1 C5 51.00(9) . . ?
C7 K1 C2 111.40(9) 5_676 . ?
C7 K1 C2 111.40(9) . 5_676 ?
C7 K1 C2 68.60(9) . . ?
C7 K1 C2 68.60(9) 5_676 5_676 ?
C7 K1 C7 180.00(11) 5_676 . ?
C7 K1 C6 153.19(9) 5_676 . ?
C7 K1 C6 153.19(9) . 5_676 ?
C7 K1 C6 26.81(9) 5_676 5_676 ?
C7 K1 C6 26.81(9) . . ?
C6 K1 Ce1 37.46(6) 5_676 5_676 ?
C6 K1 Ce1 142.54(6) . 5_676 ?
C6 K1 C2 75.19(9) 5_676 5_676 ?
C6 K1 C2 75.19(9) . . ?
C6 K1 C2 104.81(9) . 5_676 ?
C6 K1 C2 104.81(9) 5_676 . ?
C6 K1 C6 180.0 5_676 . ?
C9 Si07 C15 114.80(16) . . ?
C9 Si07 C13 110.09(17) . . ?
C9 Si07 C14 110.59(18) . . ?
C15 Si07 C14 106.52(19) . . ?
C13 Si07 C15 108.31(19) . . ?
C13 Si07 C14 106.12(19) . . ?
C12 Si08 C16 109.71(17) . . ?
C12 Si08 C17 116.06(17) . . ?
C12 Si08 C18 109.19(17) . . ?
C16 Si08 C17 107.25(17) . . ?
C16 Si08 C18 107.6(2) . . ?
C17 Si08 C18 106.7(2) . . ?
C37 O1 K2 134.2(2) . . ?
C37 O1 C40 108.8(3) . . ?
C40 O1 K2 107.8(2) . . ?
Ce1 C12 K2 127.29(11) . . ?
Ge1 C12 Ce1 78.72(11) . . ?
Ge1 C12 K2 79.75(10) . . ?
Si08 C12 Ce1 126.11(15) . . ?
Si08 C12 Ge1 124.87(17) . . ?
Si08 C12 K2 105.64(13) . . ?
C11 C12 Ce1 73.54(19) . . ?
C11 C12 Ge1 110.7(2) . . ?
C11 C12 K2 70.23(17) . . ?
C11 C12 Si08 122.9(2) . . ?
Ce1 C5 K1 100.52(11) . . ?
Ce1 C5 K1 100.52(11) . 5_676 ?
Ce1 C5 H5 130.4 . . ?
K1 C5 K1 0.0 5_676 . ?
K1 C5 H5 129.1 5_676 . ?
K1 C5 H5 129.1 . . ?
C4 C5 Ce1 76.19(18) . . ?
C4 C5 K1 74.4(2) . 5_676 ?
C4 C5 K1 74.4(2) . . ?
C4 C5 H5 112.6 . . ?
C6 C5 Ce1 74.91(19) . . ?
C6 C5 K1 77.5(2) . 5_676 ?
C6 C5 K1 77.5(2) . . ?
C6 C5 H5 112.6 . . ?
C6 C5 C4 134.7(3) . . ?
Ce1 C4 K1 101.09(10) . 5_676 ?
Ce1 C4 K1 101.09(10) . . ?
Ce1 C4 H4 136.1 . . ?
K1 C4 K1 0.0 5_676 . ?
K1 C4 H4 122.8 5_676 . ?
K1 C4 H4 122.8 . . ?
C5 C4 Ce1 73.99(18) . . ?
C5 C4 K1 78.3(2) . 5_676 ?
C5 C4 K1 78.3(2) . . ?
C5 C4 H4 112.3 . . ?
C3 C4 Ce1 74.31(18) . . ?
C3 C4 K1 78.1(2) . 5_676 ?
C3 C4 K1 78.1(2) . . ?
C3 C4 C5 135.5(3) . . ?
C3 C4 H4 112.3 . . ?
Ce2 C32 K3 102.10(11) . . ?
Ce2 C32 K3 102.10(11) . 2_556 ?
Ce2 C32 H32 131.9 . . ?
K3 C32 K3 0.00(4) 2_556 . ?
K3 C32 H32 126.0 . . ?
K3 C32 H32 126.0 2_556 . ?
C33 C32 Ce2 74.6(2) . . ?
C33 C32 K3 77.7(2) . 2_556 ?
C33 C32 K3 77.7(2) . . ?
C33 C32 H32 112.4 . . ?
C31 C32 Ce2 75.8(2) . . ?
C31 C32 K3 76.4(2) . 2_556 ?
C31 C32 K3 76.4(2) . . ?
C31 C32 H32 112.4 . . ?
C31 C32 C33 135.2(3) . . ?
Ce1 C10 K2 133.60(11) . . ?
C11 C10 Ce1 74.48(17) . . ?
C11 C10 K2 75.07(19) . . ?
C11 C10 C9 116.0(3) . . ?
C11 C10 C19 121.0(3) . . ?
C9 C10 Ce1 78.02(17) . . ?
C9 C10 K2 84.91(19) . . ?
C9 C10 C19 122.7(3) . . ?
C19 C10 Ce1 121.4(2) . . ?
C19 C10 K2 104.1(2) . . ?
Ce1 C3 K1 100.50(10) . . ?
Ce1 C3 K1 100.50(10) . 5_676 ?
Ce1 C3 H3 130.7 . . ?
K1 C3 K1 0.0 5_676 . ?
K1 C3 H3 128.8 5_676 . ?
K1 C3 H3 128.8 . . ?
C4 C3 Ce1 75.99(19) . . ?
C4 C3 K1 74.6(2) . 5_676 ?
C4 C3 K1 74.6(2) . . ?
C4 C3 H3 112.4 . . ?
C2 C3 Ce1 75.27(18) . . ?
C2 C3 K1 77.8(2) . . ?
C2 C3 K1 77.8(2) . 5_676 ?
C2 C3 C4 135.2(3) . . ?
C2 C3 H3 112.4 . . ?
Ce1 C11 K2 136.67(11) . . ?
C12 C11 Ce1 76.90(18) . . ?
C12 C11 K2 83.64(19) . . ?
C12 C11 C20 122.5(3) . . ?
C10 C11 Ce1 76.23(18) . . ?
C10 C11 K2 78.42(18) . . ?
C10 C11 C12 116.1(3) . . ?
C10 C11 C20 121.1(3) . . ?
C20 C11 Ce1 121.2(2) . . ?
C20 C11 K2 102.0(2) . . ?
Ce1 C1 K1 99.96(10) . 5_676 ?
Ce1 C1 K1 99.96(10) . . ?
Ce1 C1 H1 133.3 . . ?
K1 C1 K1 0.0 5_676 . ?
K1 C1 H1 126.7 5_676 . ?
K1 C1 H1 126.7 . . ?
C2 C1 Ce1 74.17(19) . . ?
C2 C1 K1 78.0(2) . 5_676 ?
C2 C1 K1 78.0(2) . . ?
C2 C1 H1 112.5 . . ?
C8 C1 Ce1 75.3(2) . . ?
C8 C1 K1 75.53(19) . . ?
C8 C1 K1 75.53(19) . 5_676 ?
C8 C1 H1 112.5 . . ?
C8 C1 C2 134.9(3) . . ?
Ce1 C2 K1 99.62(11) . . ?
Ce1 C2 K1 99.62(11) . 5_676 ?
Ce1 C2 H2 129.5 . . ?
K1 C2 K1 0.0 5_676 . ?
K1 C2 H2 130.9 5_676 . ?
K1 C2 H2 130.9 . . ?
C3 C2 Ce1 74.95(19) . . ?
C3 C2 K1 75.3(2) . 5_676 ?
C3 C2 K1 75.3(2) . . ?
C3 C2 C1 133.8(3) . . ?
C3 C2 H2 113.1 . . ?
C1 C2 Ce1 76.18(19) . . ?
C1 C2 K1 75.0(2) . . ?
C1 C2 K1 75.0(2) . 5_676 ?
C1 C2 H2 113.1 . . ?
Ce1 C9 K2 123.08(11) . . ?
Ge1 C9 Ce1 77.45(10) . . ?
Ge1 C9 K2 77.88(10) . . ?
Si07 C9 Ce1 127.65(16) . . ?
Si07 C9 Ge1 125.26(17) . . ?
Si07 C9 K2 108.48(13) . . ?
C10 C9 Ce1 72.76(17) . . ?
C10 C9 Ge1 110.5(2) . . ?
C10 C9 K2 69.45(18) . . ?
C10 C9 Si07 122.7(2) . . ?
Ce1 C8 K1 100.47(10) . . ?
Ce1 C8 K1 100.47(10) . 5_676 ?
Ce1 C8 H8 134.3 . . ?
K1 C8 K1 0.0 5_676 . ?
K1 C8 H8 125.2 5_676 . ?
K1 C8 H8 125.2 . . ?
C1 C8 Ce1 75.2(2) . . ?
C1 C8 K1 77.25(18) . . ?
C1 C8 K1 77.25(18) . 5_676 ?
C1 C8 H8 112.0 . . ?
C7 C8 Ce1 74.40(19) . . ?
C7 C8 K1 77.77(19) . . ?
C7 C8 K1 77.77(19) . 5_676 ?
C7 C8 C1 136.0(3) . . ?
C7 C8 H8 112.0 . . ?
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 . . ?
Ce2 C33 K3 102.04(10) . 2_556 ?
Ce2 C33 K3 102.04(10) . . ?
Ce2 C33 H33 131.7 . . ?
K3 C33 K3 0.00(5) 2_556 . ?
K3 C33 H33 126.3 2_556 . ?
K3 C33 H33 126.3 . . ?
C32 C33 Ce2 75.7(2) . . ?
C32 C33 K3 76.51(19) . . ?
C32 C33 K3 76.51(19) . 2_556 ?
C32 C33 H33 112.4 . . ?
C34 C33 Ce2 75.0(2) . . ?
C34 C33 K3 77.49(19) . 2_556 ?
C34 C33 K3 77.49(19) . . ?
C34 C33 C32 135.3(3) . . ?
C34 C33 H33 112.4 . . ?
Ce2 C34 K3 101.90(11) . . ?
Ce2 C34 K3 101.90(11) . 2_556 ?
Ce2 C34 H34 131.9 . . ?
K3 C34 K3 0.0 2_556 . ?
K3 C34 H34 126.2 2_556 . ?
K3 C34 H34 126.2 . . ?
C33 C34 Ce2 75.3(2) . . ?
C33 C34 K3 76.82(19) . 2_556 ?
C33 C34 K3 76.82(19) . . ?
C33 C34 H34 112.5 . . ?
C33 C34 C35 134.9(4) . . ?
C35 C34 Ce2 75.1(2) . . ?
C35 C34 K3 77.0(2) . . ?
C35 C34 K3 77.0(2) . 2_556 ?
C35 C34 H34 112.5 . . ?
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 . . ?
Ce2 C31 K3 102.23(12) . 2_556 ?
Ce2 C31 K3 102.23(12) . . ?
Ce2 C31 H31 133.6 . . ?
K3 C31 K3 0.00(3) 2_556 . ?
K3 C31 H31 124.2 . . ?
K3 C31 H31 124.2 2_556 . ?
C32 C31 Ce2 74.8(2) . . ?
C32 C31 K3 77.8(2) . 2_556 ?
C32 C31 K3 77.8(2) . . ?
C32 C31 H31 112.8 . . ?
C32 C31 C30 134.5(4) . . ?
C30 C31 Ce2 74.2(2) . . ?
C30 C31 K3 77.1(2) . . ?
C30 C31 K3 77.1(2) . 2_556 ?
C30 C31 H31 112.8 . . ?
Ce2 C35 K3 101.91(12) . . ?
Ce2 C35 K3 101.91(12) . 2_556 ?
Ce2 C35 H35 132.4 . . ?
K3 C35 K3 0.0 2_556 . ?
K3 C35 H35 125.6 2_556 . ?
K3 C35 H35 125.6 . . ?
C34 C35 Ce2 75.0(2) . . ?
C34 C35 K3 77.18(19) . . ?
C34 C35 K3 77.18(19) . 2_556 ?
C34 C35 H35 112.7 . . ?
C34 C35 C36 134.6(4) . . ?
C36 C35 Ce2 74.9(2) . . ?
C36 C35 K3 76.8(2) . . ?
C36 C35 K3 76.8(2) . 2_556 ?
C36 C35 H35 112.7 . . ?
Ce2 C28 K2 100.52(13) . . ?
Ce2 C28 H28 131.1 . . ?
K2 C28 H28 128.4 . . ?
C21 C28 Ce2 75.6(2) . . ?
C21 C28 K2 74.4(2) . . ?
C21 C28 H28 112.6 . . ?
C27 C28 Ce2 75.1(2) . . ?
C27 C28 K2 78.0(2) . . ?
C27 C28 H28 112.6 . . ?
C27 C28 C21 134.8(4) . . ?
Si07 C15 H15A 109.5 . . ?
Si07 C15 H15B 109.5 . . ?
Si07 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Ce2 C29 K3 102.99(11) . . ?
Ce2 C29 K3 102.99(11) . 2_556 ?
Ce2 C29 H29 131.1 . . ?
K3 C29 K3 0.00(4) 2_556 . ?
K3 C29 H29 125.9 2_556 . ?
K3 C29 H29 125.9 . . ?
C36 C29 Ce2 75.7(2) . . ?
C36 C29 K3 77.9(2) . . ?
C36 C29 K3 77.9(2) . 2_556 ?
C36 C29 H29 112.0 . . ?
C30 C29 Ce2 75.9(2) . . ?
C30 C29 K3 76.7(2) . . ?
C30 C29 K3 76.7(2) . 2_556 ?
C30 C29 H29 112.0 . . ?
C30 C29 C36 136.1(4) . . ?
Ce2 C36 K3 102.13(11) . 2_556 ?
Ce2 C36 K3 102.13(11) . . ?
Ce2 C36 H36 132.0 . . ?
K3 C36 K3 0.00(5) 2_556 . ?
K3 C36 H36 125.8 2_556 . ?
K3 C36 H36 125.8 . . ?
C35 C36 Ce2 75.12(19) . . ?
C35 C36 K3 77.2(2) . 2_556 ?
C35 C36 K3 77.2(2) . . ?
C35 C36 H36 113.0 . . ?
C29 C36 Ce2 74.5(2) . . ?
C29 C36 K3 76.3(2) . . ?
C29 C36 K3 76.3(2) . 2_556 ?
C29 C36 C35 134.0(4) . . ?
C29 C36 H36 113.0 . . ?
Ce1 C7 K1 100.23(10) . 5_676 ?
Ce1 C7 K1 100.23(10) . . ?
Ce1 C7 H7 131.7 . . ?
K1 C7 K1 0.0 5_676 . ?
K1 C7 H7 128.1 5_676 . ?
K1 C7 H7 128.1 . . ?
C8 C7 Ce1 76.25(19) . . ?
C8 C7 K1 75.24(19) . . ?
C8 C7 K1 75.24(19) . 5_676 ?
C8 C7 H7 112.3 . . ?
C8 C7 C6 135.4(3) . . ?
C6 C7 Ce1 74.49(19) . . ?
C6 C7 K1 77.7(2) . 5_676 ?
C6 C7 K1 77.7(2) . . ?
C6 C7 H7 112.3 . . ?
Ce1 C6 K1 99.94(11) . 5_676 ?
Ce1 C6 K1 99.94(11) . . ?
Ce1 C6 H6 130.0 . . ?
K1 C6 K1 0.0 5_676 . ?
K1 C6 H6 130.0 . . ?
K1 C6 H6 130.0 5_676 . ?
C5 C6 Ce1 75.12(19) . . ?
C5 C6 K1 75.5(2) . 5_676 ?
C5 C6 K1 75.5(2) . . ?
C5 C6 H6 112.9 . . ?
C7 C6 Ce1 75.84(19) . . ?
C7 C6 K1 75.5(2) . 5_676 ?
C7 C6 K1 75.5(2) . . ?
C7 C6 C5 134.1(3) . . ?
C7 C6 H6 112.9 . . ?
Ce2 C25 K2 104.05(12) . . ?
Ce2 C25 H25 132.3 . . ?
K2 C25 H25 123.6 . . ?
C24 C25 Ce2 75.1(2) . . ?
C24 C25 K2 75.1(2) . . ?
C24 C25 H25 112.1 . . ?
C24 C25 C26 135.7(4) . . ?
C26 C25 Ce2 75.6(2) . . ?
C26 C25 K2 80.8(2) . . ?
C26 C25 H25 112.1 . . ?
Si07 C13 H13A 109.5 . . ?
Si07 C13 H13B 109.5 . . ?
Si07 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Ce2 C21 K2 102.14(12) . . ?
Ce2 C21 H21 133.3 . . ?
K2 C21 H21 124.5 . . ?
C28 C21 Ce2 74.8(2) . . ?
C28 C21 K2 80.4(2) . . ?
C28 C21 H21 112.7 . . ?
C22 C21 Ce2 74.6(2) . . ?
C22 C21 K2 74.4(2) . . ?
C22 C21 C28 134.6(4) . . ?
C22 C21 H21 112.7 . . ?
Si08 C16 H16A 109.5 . . ?
Si08 C16 H16B 109.5 . . ?
Si08 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si07 C14 H14A 109.5 . . ?
Si07 C14 H14B 109.5 . . ?
Si07 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Ce2 C24 K2 105.54(12) . . ?
Ce2 C24 H24 131.8 . . ?
K2 C24 H24 122.7 . . ?
C25 C24 Ce2 75.6(2) . . ?
C25 C24 K2 79.1(2) . . ?
C25 C24 H24 112.4 . . ?
C25 C24 C23 135.1(4) . . ?
C23 C24 Ce2 75.0(2) . . ?
C23 C24 K2 77.1(2) . . ?
C23 C24 H24 112.4 . . ?
Ce2 C27 K2 100.35(13) . . ?
Ce2 C27 H27 131.4 . . ?
K2 C27 H27 128.2 . . ?
C28 C27 Ce2 75.4(2) . . ?
C28 C27 K2 77.3(2) . . ?
C28 C27 H27 112.3 . . ?
C26 C27 Ce2 75.5(2) . . ?
C26 C27 K2 75.6(2) . . ?
C26 C27 C28 135.4(4) . . ?
C26 C27 H27 112.3 . . ?
Ce2 C26 K2 101.53(13) . . ?
Ce2 C26 H26 131.9 . . ?
K2 C26 H26 126.5 . . ?
C25 C26 Ce2 74.8(2) . . ?
C25 C26 K2 73.6(2) . . ?
C25 C26 H26 112.8 . . ?
C27 C26 Ce2 75.2(2) . . ?
C27 C26 K2 79.7(2) . . ?
C27 C26 C25 134.4(4) . . ?
C27 C26 H26 112.8 . . ?
Ce2 C23 K2 105.53(14) . . ?
Ce2 C23 H23 130.2 . . ?
K2 C23 H23 124.3 . . ?
C24 C23 Ce2 75.4(2) . . ?
C24 C23 K2 76.6(2) . . ?
C24 C23 H23 112.7 . . ?
C24 C23 C22 134.6(4) . . ?
C22 C23 Ce2 75.8(2) . . ?
C22 C23 K2 78.2(2) . . ?
C22 C23 H23 112.7 . . ?
O1 C37 H37A 110.5 . . ?
O1 C37 H37B 110.5 . . ?
O1 C37 C38 106.2(3) . . ?
H37A C37 H37B 108.7 . . ?
C38 C37 H37A 110.5 . . ?
C38 C37 H37B 110.5 . . ?
Si08 C17 H17A 109.5 . . ?
Si08 C17 H17B 109.5 . . ?
Si08 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O1 C40 H40A 110.5 . . ?
O1 C40 H40B 110.5 . . ?
O1 C40 C39 106.3(3) . . ?
H40A C40 H40B 108.7 . . ?
C39 C40 H40A 110.5 . . ?
C39 C40 H40B 110.5 . . ?
Ce2 C30 K3 102.85(13) . . ?
Ce2 C30 K3 102.85(13) . 2_556 ?
Ce2 C30 H30 131.6 . . ?
K3 C30 K3 0.0 2_556 . ?
K3 C30 H30 125.5 2_556 . ?
K3 C30 H30 125.5 . . ?
C31 C30 Ce2 76.4(2) . . ?
C31 C30 K3 77.0(2) . 2_556 ?
C31 C30 K3 77.0(2) . . ?
C31 C30 H30 112.3 . . ?
C29 C30 Ce2 74.5(2) . . ?
C29 C30 K3 77.5(2) . . ?
C29 C30 K3 77.5(2) . 2_556 ?
C29 C30 C31 135.5(4) . . ?
C29 C30 H30 112.3 . . ?
Ce2 C22 K2 104.32(14) . . ?
Ce2 C22 H22 131.9 . . ?
K2 C22 H22 123.7 . . ?
C21 C22 Ce2 75.9(2) . . ?
C21 C22 K2 79.9(2) . . ?
C21 C22 H22 112.4 . . ?
C23 C22 Ce2 74.6(2) . . ?
C23 C22 K2 75.7(2) . . ?
C23 C22 C21 135.2(4) . . ?
C23 C22 H22 112.4 . . ?
Si08 C18 H18A 109.5 . . ?
Si08 C18 H18B 109.5 . . ?
Si08 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C40 C39 H39A 111.5 . . ?
C40 C39 H39B 111.5 . . ?
C40 C39 C38 101.5(4) . . ?
H39A C39 H39B 109.3 . . ?
C38 C39 H39A 111.5 . . ?
C38 C39 H39B 111.5 . . ?
C37 C38 C39 102.3(4) . . ?
C37 C38 H38A 111.3 . . ?
C37 C38 H38B 111.3 . . ?
C39 C38 H38A 111.3 . . ?
C39 C38 H38B 111.3 . . ?
H38A C38 H38B 109.2 . . ?
C44 O2 K3 109.6(4) . . ?
C44 O2 C41 110.1 . . ?
C41 O2 K3 129.1(4) . . ?
O2 C44 H44A 111.7 . . ?
O2 C44 H44B 111.7 . . ?
O2 C44 C43 100.3(6) . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44A 111.7 . . ?
C43 C44 H44B 111.7 . . ?
H42A C42 H42B 109.1 . . ?
C41 C42 H42A 111.1 . . ?
C41 C42 H42B 111.1 . . ?
C43 C42 H42A 111.1 . . ?
C43 C42 H42B 111.1 . . ?
C43 C42 C41 103.2(6) . . ?
O2 C41 C42 106.3 . . ?
O2 C41 H41A 110.5 . . ?
O2 C41 H41B 110.5 . . ?
C42 C41 H41A 110.5 . . ?
C42 C41 H41B 110.5 . . ?
H41A C41 H41B 108.7 . . ?
C44 C43 H43A 111.6 . . ?
C44 C43 H43B 111.6 . . ?
C42 C43 C44 100.8(9) . . ?
C42 C43 H43A 111.6 . . ?
C42 C43 H43B 111.6 . . ?
H43A C43 H43B 109.4 . . ?
H48A C48A H48B 108.1 . . ?
O3A C48A H48A 109.5 . . ?
O3A C48A H48B 109.5 . . ?
O3A C48A C47A 110.9(15) . . ?
C47A C48A H48A 109.5 . . ?
C47A C48A H48B 109.5 . . ?
H46A C46A H46B 108.4 . . ?
C45A C46A H46A 110.0 . . ?
C45A C46A H46B 110.0 . . ?
C45A C46A C47A 108.5(16) . . ?
C47A C46A H46A 110.0 . . ?
C47A C46A H46B 110.0 . . ?
C45A O3A C48A 107.1(16) . . ?
C46A C45A H45A 111.6 . . ?
C46A C45A H45B 111.6 . . ?
O3A C45A C46A 101.0(15) . . ?
O3A C45A H45A 111.6 . . ?
O3A C45A H45B 111.6 . . ?
H45A C45A H45B 109.4 . . ?
C48A C47A C46A 99.4(13) . . ?
C48A C47A H47A 111.9 . . ?
C48A C47A H47B 111.9 . . ?
C46A C47A H47A 111.9 . . ?
C46A C47A H47B 111.9 . . ?
H47A C47A H47B 109.6 . . ?
C48B O3B C45B 110.1 . . ?
O3B C45B H45C 110.5 . . ?
O3B C45B H45D 110.5 . . ?
O3B C45B C46B 106.3 . . ?
H45C C45B H45D 108.7 . . ?
C46B C45B H45C 110.5 . . ?
C46B C45B H45D 110.5 . . ?
C45B C46B H46C 111.4 . . ?
C45B C46B H46D 111.4 . . ?
C45B C46B C47B 101.8 . . ?
H46C C46B H46D 109.3 . . ?
C47B C46B H46C 111.4 . . ?
C47B C46B H46D 111.4 . . ?
C46B C47B H47C 111.4 . . ?
C46B C47B H47D 111.4 . . ?
H47C C47B H47D 109.3 . . ?
C48B C47B C46B 101.7 . . ?
C48B C47B H47C 111.4 . . ?
C48B C47B H47D 111.4 . . ?
O3B C48B C47B 106.3 . . ?
O3B C48B H48C 110.5 . . ?
O3B C48B H48D 110.5 . . ?
C47B C48B H48C 110.5 . . ?
C47B C48B H48D 110.5 . . ?
H48C C48B H48D 108.7 . . ?

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
Ce1 C12 C11 K2 -141.03(9) . . . . ?
Ce1 C12 C11 C10 -67.3(3) . . . . ?
Ce1 C12 C11 C20 118.8(3) . . . . ?
Ce1 C5 C4 K1 105.31(8) . . . 5_676 ?
Ce1 C5 C4 K1 105.31(8) . . . . ?
Ce1 C5 C4 C3 46.1(4) . . . . ?
Ce1 C5 C6 K1 -104.68(8) . . . 5_676 ?
Ce1 C5 C6 K1 -104.68(8) . . . . ?
Ce1 C5 C6 C7 -52.4(4) . . . . ?
Ce1 C4 C3 K1 105.28(8) . . . . ?
Ce1 C4 C3 K1 105.28(8) . . . 5_676 ?
Ce1 C4 C3 C2 51.4(4) . . . . ?
Ce1 C10 C11 K2 144.56(8) . . . . ?
Ce1 C10 C11 C12 67.7(3) . . . . ?
Ce1 C10 C11 C20 -118.3(3) . . . . ?
Ce1 C10 C9 Ge1 -68.94(16) . . . . ?
Ce1 C10 C9 K2 -136.60(9) . . . . ?
Ce1 C10 C9 Si07 124.1(2) . . . . ?
Ce1 C3 C2 K1 104.46(8) . . . . ?
Ce1 C3 C2 K1 104.46(8) . . . 5_676 ?
Ce1 C3 C2 C1 53.0(4) . . . . ?
Ce1 C1 C2 K1 -104.13(8) . . . 5_676 ?
Ce1 C1 C2 K1 -104.13(8) . . . . ?
Ce1 C1 C2 C3 -52.6(4) . . . . ?
Ce1 C1 C8 K1 104.61(8) . . . 5_676 ?
Ce1 C1 C8 K1 104.61(8) . . . . ?
Ce1 C1 C8 C7 47.7(4) . . . . ?
Ce1 C8 C7 K1 104.69(7) . . . . ?
Ce1 C8 C7 K1 104.69(7) . . . 5_676 ?
Ce1 C8 C7 C6 50.2(4) . . . . ?
Ce1 C7 C6 K1 104.43(8) . . . . ?
Ce1 C7 C6 K1 104.43(8) . . . 5_676 ?
Ce1 C7 C6 C5 52.2(4) . . . . ?
Ce2 C32 C33 K3 106.42(8) . . . . ?
Ce2 C32 C33 K3 106.42(8) . . . 2_556 ?
Ce2 C32 C33 C34 50.4(4) . . . . ?
Ce2 C32 C31 K3 -106.46(9) . . . . ?
Ce2 C32 C31 K3 -106.46(9) . . . 2_556 ?
Ce2 C32 C31 C30 -48.6(4) . . . . ?
Ce2 C33 C34 K3 106.30(8) . . . . ?
Ce2 C33 C34 K3 106.30(8) . . . 2_556 ?
Ce2 C33 C34 C35 50.4(4) . . . . ?
Ce2 C34 C35 K3 106.28(9) . . . . ?
Ce2 C34 C35 K3 106.28(9) . . . 2_556 ?
Ce2 C34 C35 C36 49.8(4) . . . . ?
Ce2 C31 C30 K3 -106.89(10) . . . . ?
Ce2 C31 C30 K3 -106.89(10) . . . 2_556 ?
Ce2 C31 C30 C29 -50.3(5) . . . . ?
Ce2 C35 C36 K3 106.44(9) . . . . ?
Ce2 C35 C36 K3 106.44(9) . . . 2_556 ?
Ce2 C35 C36 C29 50.2(4) . . . . ?
Ce2 C28 C21 K2 -105.50(9) . . . . ?
Ce2 C28 C21 C22 -49.0(4) . . . . ?
Ce2 C28 C27 K2 104.44(10) . . . . ?
Ce2 C28 C27 C26 50.8(4) . . . . ?
Ce2 C29 C36 K3 -106.96(8) . . . 2_556 ?
Ce2 C29 C36 K3 -106.96(8) . . . . ?
Ce2 C29 C36 C35 -50.4(4) . . . . ?
Ce2 C29 C30 K3 107.33(9) . . . . ?
Ce2 C29 C30 K3 107.33(9) . . . 2_556 ?
Ce2 C29 C30 C31 50.9(5) . . . . ?
Ce2 C25 C24 K2 109.34(9) . . . . ?
Ce2 C25 C24 C23 50.3(4) . . . . ?
Ce2 C25 C26 K2 -107.18(9) . . . . ?
Ce2 C25 C26 C27 -50.4(4) . . . . ?
Ce2 C21 C22 K2 -107.68(10) . . . . ?
Ce2 C21 C22 C23 -50.1(5) . . . . ?
Ce2 C24 C23 K2 110.25(10) . . . . ?
Ce2 C24 C23 C22 52.2(4) . . . . ?
Ce2 C27 C26 K2 104.96(10) . . . . ?
Ce2 C27 C26 C25 50.3(4) . . . . ?
Ce2 C23 C22 K2 109.58(11) . . . . ?
Ce2 C23 C22 C21 50.5(5) . . . . ?
Ge1 C12 C11 Ce1 70.76(16) . . . . ?
Ge1 C12 C11 K2 -70.26(17) . . . . ?
Ge1 C12 C11 C10 3.5(4) . . . . ?
Ge1 C12 C11 C20 -170.4(2) . . . . ?
K2 O1 C37 C38 -132.2(3) . . . . ?
K2 O1 C40 C39 167.5(3) . . . . ?
K2 C12 C11 Ce1 141.03(9) . . . . ?
K2 C12 C11 C10 73.8(3) . . . . ?
K2 C12 C11 C20 -100.1(3) . . . . ?
K2 C10 C11 Ce1 -144.56(9) . . . . ?
K2 C10 C11 C12 -76.9(3) . . . . ?
K2 C10 C11 C20 97.1(3) . . . . ?
K2 C10 C9 Ce1 136.60(9) . . . . ?
K2 C10 C9 Ge1 67.66(16) . . . . ?
K2 C10 C9 Si07 -99.3(2) . . . . ?
K2 C28 C21 Ce2 105.50(10) . . . . ?
K2 C28 C21 C22 56.5(4) . . . . ?
K2 C28 C27 Ce2 -104.44(10) . . . . ?
K2 C28 C27 C26 -53.6(4) . . . . ?
K2 C25 C24 Ce2 -109.34(9) . . . . ?
K2 C25 C24 C23 -59.0(4) . . . . ?
K2 C25 C26 Ce2 107.18(9) . . . . ?
K2 C25 C26 C27 56.7(4) . . . . ?
K2 C21 C22 Ce2 107.68(10) . . . . ?
K2 C21 C22 C23 57.6(4) . . . . ?
K2 C24 C23 Ce2 -110.25(10) . . . . ?
K2 C24 C23 C22 -58.1(4) . . . . ?
K2 C27 C26 Ce2 -104.96(10) . . . . ?
K2 C27 C26 C25 -54.6(4) . . . . ?
K2 C23 C22 Ce2 -109.58(11) . . . . ?
K2 C23 C22 C21 -59.1(5) . . . . ?
K3 C32 C33 Ce2 -106.42(8) 2_556 . . . ?
K3 C32 C33 Ce2 -106.42(8) . . . . ?
K3 C32 C33 K3 0.000(1) . . . 2_556 ?
K3 C32 C33 K3 0.000(1) 2_556 . . . ?
K3 C32 C33 C34 -56.0(4) . . . . ?
K3 C32 C33 C34 -56.0(4) 2_556 . . . ?
K3 C32 C31 Ce2 106.46(9) . . . . ?
K3 C32 C31 Ce2 106.46(9) 2_556 . . . ?
K3 C32 C31 K3 0.000(1) 2_556 . . . ?
K3 C32 C31 K3 0.000(1) . . . 2_556 ?
K3 C32 C31 C30 57.9(4) 2_556 . . . ?
K3 C32 C31 C30 57.9(4) . . . . ?
K3 C33 C34 Ce2 -106.30(8) 2_556 . . . ?
K3 C33 C34 Ce2 -106.30(8) . . . . ?
K3 C33 C34 K3 0.000(1) . . . 2_556 ?
K3 C33 C34 K3 0.000(1) 2_556 . . . ?
K3 C33 C34 C35 -55.9(4) 2_556 . . . ?
K3 C33 C34 C35 -55.9(4) . . . . ?
K3 C34 C35 Ce2 -106.28(9) . . . . ?
K3 C34 C35 Ce2 -106.28(9) 2_556 . . . ?
K3 C34 C35 K3 0.000(1) 2_556 . . . ?
K3 C34 C35 K3 0.000(1) . . . 2_556 ?
K3 C34 C35 C36 -56.4(4) . . . . ?
K3 C34 C35 C36 -56.4(4) 2_556 . . . ?
K3 C31 C30 Ce2 106.89(10) 2_556 . . . ?
K3 C31 C30 Ce2 106.89(10) . . . . ?
K3 C31 C30 K3 0.000(0) 2_556 . . . ?
K3 C31 C30 K3 0.000(0) . . . 2_556 ?
K3 C31 C30 C29 56.6(5) 2_556 . . . ?
K3 C31 C30 C29 56.6(5) . . . . ?
K3 C35 C36 Ce2 -106.44(9) 2_556 . . . ?
K3 C35 C36 Ce2 -106.44(9) . . . . ?
K3 C35 C36 K3 0.000(1) . . . 2_556 ?
K3 C35 C36 K3 0.000(1) 2_556 . . . ?
K3 C35 C36 C29 -56.2(4) 2_556 . . . ?
K3 C35 C36 C29 -56.2(4) . . . . ?
K3 C29 C36 Ce2 106.96(8) . . . . ?
K3 C29 C36 Ce2 106.96(8) 2_556 . . . ?
K3 C29 C36 K3 0.0 . . . 2_556 ?
K3 C29 C36 K3 0.0 2_556 . . . ?
K3 C29 C36 C35 56.6(4) . . . . ?
K3 C29 C36 C35 56.6(4) 2_556 . . . ?
K3 C29 C30 Ce2 -107.33(9) 2_556 . . . ?
K3 C29 C30 Ce2 -107.33(9) . . . . ?
K3 C29 C30 K3 0.000(0) . . . 2_556 ?
K3 C29 C30 K3 0.000(0) 2_556 . . . ?
K3 C29 C30 C31 -56.5(5) . . . . ?
K3 C29 C30 C31 -56.5(5) 2_556 . . . ?
K3 O2 C44 C43 -178.2(9) . . . . ?
K3 O2 C41 C42 -151.3(6) . . . . ?
K1 C5 C4 Ce1 -105.31(8) 5_676 . . . ?
K1 C5 C4 Ce1 -105.31(8) . . . . ?
K1 C5 C4 K1 0.000(1) 5_676 . . . ?
K1 C5 C4 K1 0.000(1) . . . 5_676 ?
K1 C5 C4 C3 -59.2(4) . . . . ?
K1 C5 C4 C3 -59.2(4) 5_676 . . . ?
K1 C5 C6 Ce1 104.68(8) . . . . ?
K1 C5 C6 Ce1 104.68(8) 5_676 . . . ?
K1 C5 C6 K1 0.000(1) . . . 5_676 ?
K1 C5 C6 K1 0.000(1) 5_676 . . . ?
K1 C5 C6 C7 52.3(4) . . . . ?
K1 C5 C6 C7 52.3(4) 5_676 . . . ?
K1 C4 C3 Ce1 -105.28(8) . . . . ?
K1 C4 C3 Ce1 -105.28(8) 5_676 . . . ?
K1 C4 C3 K1 0.000(1) . . . 5_676 ?
K1 C4 C3 K1 0.000(1) 5_676 . . . ?
K1 C4 C3 C2 -53.9(4) . . . . ?
K1 C4 C3 C2 -53.9(4) 5_676 . . . ?
K1 C3 C2 Ce1 -104.46(8) . . . . ?
K1 C3 C2 Ce1 -104.46(8) 5_676 . . . ?
K1 C3 C2 K1 0.000(0) 5_676 . . . ?
K1 C3 C2 K1 0.000(0) . . . 5_676 ?
K1 C3 C2 C1 -51.4(4) . . . . ?
K1 C3 C2 C1 -51.4(4) 5_676 . . . ?
K1 C1 C2 Ce1 104.13(8) 5_676 . . . ?
K1 C1 C2 Ce1 104.13(8) . . . . ?
K1 C1 C2 K1 0.000(1) 5_676 . . . ?
K1 C1 C2 K1 0.000(1) . . . 5_676 ?
K1 C1 C2 C3 51.5(4) 5_676 . . . ?
K1 C1 C2 C3 51.5(4) . . . . ?
K1 C1 C8 Ce1 -104.61(8) 5_676 . . . ?
K1 C1 C8 Ce1 -104.61(8) . . . . ?
K1 C1 C8 K1 0.000(1) . . . 5_676 ?
K1 C1 C8 K1 0.000(1) 5_676 . . . ?
K1 C1 C8 C7 -56.9(4) . . . . ?
K1 C1 C8 C7 -56.9(4) 5_676 . . . ?
K1 C8 C7 Ce1 -104.69(7) . . . . ?
K1 C8 C7 Ce1 -104.69(7) 5_676 . . . ?
K1 C8 C7 K1 0.000(1) 5_676 . . . ?
K1 C8 C7 K1 0.000(1) . . . 5_676 ?
K1 C8 C7 C6 -54.5(4) . . . . ?
K1 C8 C7 C6 -54.5(4) 5_676 . . . ?
K1 C7 C6 Ce1 -104.43(8) . . . . ?
K1 C7 C6 Ce1 -104.43(8) 5_676 . . . ?
K1 C7 C6 K1 0.000(0) . . . 5_676 ?
K1 C7 C6 K1 0.000(0) 5_676 . . . ?
K1 C7 C6 C5 -52.3(4) . . . . ?
K1 C7 C6 C5 -52.3(4) 5_676 . . . ?
Si08 C12 C11 Ce1 -122.7(2) . . . . ?
Si08 C12 C11 K2 96.2(2) . . . . ?
Si08 C12 C11 C10 170.0(2) . . . . ?
Si08 C12 C11 C20 -3.9(4) . . . . ?
O1 C37 C38 C39 -29.7(4) . . . . ?
O1 C40 C39 C38 -33.3(4) . . . . ?
C5 C4 C3 Ce1 -46.0(4) . . . . ?
C5 C4 C3 K1 59.3(4) . . . 5_676 ?
C5 C4 C3 K1 59.3(4) . . . . ?
C5 C4 C3 C2 5.4(7) . . . . ?
C4 C5 C6 Ce1 52.1(4) . . . . ?
C4 C5 C6 K1 -52.6(4) . . . 5_676 ?
C4 C5 C6 K1 -52.6(4) . . . . ?
C4 C5 C6 C7 -0.3(7) . . . . ?
C4 C3 C2 Ce1 -51.6(4) . . . . ?
C4 C3 C2 K1 52.8(4) . . . . ?
C4 C3 C2 K1 52.8(4) . . . 5_676 ?
C4 C3 C2 C1 1.4(7) . . . . ?
C32 C33 C34 Ce2 -50.6(4) . . . . ?
C32 C33 C34 K3 55.7(4) . . . . ?
C32 C33 C34 K3 55.7(4) . . . 2_556 ?
C32 C33 C34 C35 -0.2(7) . . . . ?
C32 C31 C30 Ce2 48.8(4) . . . . ?
C32 C31 C30 K3 -58.1(4) . . . . ?
C32 C31 C30 K3 -58.1(4) . . . 2_556 ?
C32 C31 C30 C29 -1.5(8) . . . . ?
C11 C10 C9 Ce1 65.9(2) . . . . ?
C11 C10 C9 Ge1 -3.0(4) . . . . ?
C11 C10 C9 K2 -70.7(3) . . . . ?
C11 C10 C9 Si07 -169.9(2) . . . . ?
C1 C8 C7 Ce1 -48.0(4) . . . . ?
C1 C8 C7 K1 56.7(4) . . . . ?
C1 C8 C7 K1 56.7(4) . . . 5_676 ?
C1 C8 C7 C6 2.2(7) . . . . ?
C2 C1 C8 Ce1 -48.7(4) . . . . ?
C2 C1 C8 K1 55.9(4) . . . 5_676 ?
C2 C1 C8 K1 55.9(4) . . . . ?
C2 C1 C8 C7 -1.0(7) . . . . ?
C9 C10 C11 Ce1 -68.0(3) . . . . ?
C9 C10 C11 K2 76.6(3) . . . . ?
C9 C10 C11 C12 -0.3(4) . . . . ?
C9 C10 C11 C20 173.7(3) . . . . ?
C8 C1 C2 Ce1 49.1(4) . . . . ?
C8 C1 C2 K1 -55.0(4) . . . . ?
C8 C1 C2 K1 -55.0(4) . . . 5_676 ?
C8 C1 C2 C3 -3.5(7) . . . . ?
C8 C7 C6 Ce1 -50.8(4) . . . . ?
C8 C7 C6 K1 53.7(4) . . . . ?
C8 C7 C6 K1 53.7(4) . . . 5_676 ?
C8 C7 C6 C5 1.4(7) . . . . ?
C33 C32 C31 Ce2 50.1(4) . . . . ?
C33 C32 C31 K3 -56.3(4) . . . . ?
C33 C32 C31 K3 -56.3(4) . . . 2_556 ?
C33 C32 C31 C30 1.5(7) . . . . ?
C33 C34 C35 Ce2 -50.4(4) . . . . ?
C33 C34 C35 K3 55.9(4) . . . . ?
C33 C34 C35 K3 55.9(4) . . . 2_556 ?
C33 C34 C35 C36 -0.6(7) . . . . ?
C34 C35 C36 Ce2 -49.9(4) . . . . ?
C34 C35 C36 K3 56.6(4) . . . . ?
C34 C35 C36 K3 56.6(4) . . . 2_556 ?
C34 C35 C36 C29 0.3(7) . . . . ?
C19 C10 C11 Ce1 117.7(3) . . . . ?
C19 C10 C11 K2 -97.7(3) . . . . ?
C19 C10 C11 C12 -174.7(3) . . . . ?
C19 C10 C11 C20 -0.6(5) . . . . ?
C19 C10 C9 Ce1 -119.8(3) . . . . ?
C19 C10 C9 Ge1 171.2(3) . . . . ?
C19 C10 C9 K2 103.6(3) . . . . ?
C19 C10 C9 Si07 4.3(5) . . . . ?
C31 C32 C33 Ce2 -50.5(4) . . . . ?
C31 C32 C33 K3 55.9(4) . . . . ?
C31 C32 C33 K3 55.9(4) . . . 2_556 ?
C31 C32 C33 C34 -0.1(7) . . . . ?
C28 C21 C22 Ce2 49.0(4) . . . . ?
C28 C21 C22 K2 -58.7(5) . . . . ?
C28 C21 C22 C23 -1.1(8) . . . . ?
C28 C27 C26 Ce2 -50.8(4) . . . . ?
C28 C27 C26 K2 54.2(5) . . . . ?
C28 C27 C26 C25 -0.4(8) . . . . ?
C15 Si07 C9 Ce1 29.2(2) . . . . ?
C15 Si07 C9 Ge1 131.3(2) . . . . ?
C15 Si07 C9 K2 -140.73(16) . . . . ?
C15 Si07 C9 C10 -63.7(3) . . . . ?
C36 C29 C30 Ce2 -51.0(5) . . . . ?
C36 C29 C30 K3 56.3(5) . . . 2_556 ?
C36 C29 C30 K3 56.3(5) . . . . ?
C36 C29 C30 C31 -0.2(8) . . . . ?
C6 C5 C4 Ce1 -51.6(4) . . . . ?
C6 C5 C4 K1 53.7(4) . . . 5_676 ?
C6 C5 C4 K1 53.7(4) . . . . ?
C6 C5 C4 C3 -5.5(7) . . . . ?
C25 C24 C23 Ce2 -50.5(4) . . . . ?
C25 C24 C23 K2 59.7(4) . . . . ?
C25 C24 C23 C22 1.6(8) . . . . ?
C13 Si07 C9 Ce1 -93.3(2) . . . . ?
C13 Si07 C9 Ge1 8.8(3) . . . . ?
C13 Si07 C9 K2 96.76(18) . . . . ?
C13 Si07 C9 C10 173.7(3) . . . . ?
C21 C28 C27 Ce2 -51.2(5) . . . . ?
C21 C28 C27 K2 53.2(5) . . . . ?
C21 C28 C27 C26 -0.4(8) . . . . ?
C16 Si08 C12 Ce1 91.2(2) . . . . ?
C16 Si08 C12 Ge1 -11.1(3) . . . . ?
C16 Si08 C12 K2 -99.33(17) . . . . ?
C16 Si08 C12 C11 -175.6(3) . . . . ?
C14 Si07 C9 Ce1 149.73(19) . . . . ?
C14 Si07 C9 Ge1 -108.2(2) . . . . ?
C14 Si07 C9 K2 -20.2(2) . . . . ?
C14 Si07 C9 C10 56.8(3) . . . . ?
C24 C25 C26 Ce2 49.8(4) . . . . ?
C24 C25 C26 K2 -57.4(4) . . . . ?
C24 C25 C26 C27 -0.6(8) . . . . ?
C24 C23 C22 Ce2 -52.0(4) . . . . ?
C24 C23 C22 K2 57.5(4) . . . . ?
C24 C23 C22 C21 -1.5(8) . . . . ?
C27 C28 C21 Ce2 51.1(4) . . . . ?
C27 C28 C21 K2 -54.4(5) . . . . ?
C27 C28 C21 C22 2.1(8) . . . . ?
C26 C25 C24 Ce2 -50.0(4) . . . . ?
C26 C25 C24 K2 59.4(4) . . . . ?
C26 C25 C24 C23 0.4(8) . . . . ?
C37 O1 C40 C39 15.5(4) . . . . ?
C17 Si08 C12 Ce1 -30.5(2) . . . . ?
C17 Si08 C12 Ge1 -132.8(2) . . . . ?
C17 Si08 C12 K2 138.95(15) . . . . ?
C17 Si08 C12 C11 62.7(3) . . . . ?
C40 O1 C37 C38 9.3(4) . . . . ?
C40 C39 C38 C37 37.8(4) . . . . ?
C30 C29 C36 Ce2 51.1(5) . . . . ?
C30 C29 C36 K3 -55.9(5) . . . . ?
C30 C29 C36 K3 -55.9(5) . . . 2_556 ?
C30 C29 C36 C35 0.7(8) . . . . ?
C18 Si08 C12 Ce1 -151.1(2) . . . . ?
C18 Si08 C12 Ge1 106.6(2) . . . . ?
C18 Si08 C12 K2 18.3(2) . . . . ?
C18 Si08 C12 C11 -58.0(3) . . . . ?
O2 C44 C43 C42 -43.2(13) . . . . ?
C44 O2 C41 C42 -12.1 . . . . ?
C41 O2 C44 C43 34.4(9) . . . . ?
C41 C42 C43 C44 36.3(13) . . . . ?
C43 C42 C41 O2 -17.0(10) . . . . ?
C48A O3A C45A C46A -36(2) . . . . ?
O3A C48A C47A C46A -4(2) . . . . ?
C45A C46A C47A C48A -18(2) . . . . ?
C47A C48A O3A C45A 26(3) . . . . ?
C47A C46A C45A O3A 33.4(18) . . . . ?
O3B C45B C46B C47B 30.5 . . . . ?
C45B O3B C48B C47B -12.1 . . . . ?
C45B C46B C47B C48B -36.4 . . . . ?
C46B C47B C48B O3B 30.7 . . . . ?
C48B O3B C45B C46B -11.9 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_lmmxf206
_database_code_depnum_ccdc_archive 'CCDC 2173291'
loop_
_audit_author_name
_audit_author_address
'Luca Muenzfeld'
;Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2022-05-17 deposited with the CCDC.	2022-06-17 downloaded from the CCDC.
;
_audit_creation_date             2021-09-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
roesky@kit.edu
luca.muenzfeld@kit.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8748(4)
_cell_length_b                   13.1071(7)
_cell_length_c                   13.4761(7)
_cell_angle_alpha                108.346(4)
_cell_angle_beta                 103.835(4)
_cell_angle_gamma                94.719(4)
_cell_volume                     1583.87(14)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    29836
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.31
_cell_measurement_theta_min      2.16
_shelx_estimated_absorpt_T_max   0.634
_shelx_estimated_absorpt_T_min   0.520
_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_absorpt_special_details   ?
_exptl_crystal_colour            'dark orange'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             736
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

_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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_source                   'Mo Genix 3D HF'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6980
_reflns_number_total             8411
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         2.327
_refine_diff_density_min         -2.018
_refine_diff_density_rms         0.186
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0516
_refine_ls_restrained_S_all      1.032
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
