#------------------------------------------------------------------------------
#$Date: 2022-03-25 01:14:56 +0200 (Fri, 25 Mar 2022) $
#$Revision: 273951 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/66/1566694.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1566694
loop_
_publ_author_name
'Reinfandt, Niklas'
'Hauser, Adrian'
'Münzfeld, Luca'
'Roesky, Peter W.'
_publ_section_title
;
 From a nanoparticular solid-state material to molecular
 organo-f-element-polyarsenides
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC05797A
_journal_year                    2022
_chemical_formula_moiety         'C56 H108 As7 K La2 O6 Si8, 4.5(C6 H6)'
_chemical_formula_sum            'C83 H135 As7 K La2 O6 Si8'
_chemical_formula_weight         2294.98
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-05-20
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-07-06 deposited with the CCDC.	2022-01-24 downloaded from the CCDC.
;
_cell_angle_alpha                106.435(3)
_cell_angle_beta                 102.572(3)
_cell_angle_gamma                100.222(3)
_cell_formula_units_Z            2
_cell_length_a                   15.7346(5)
_cell_length_b                   18.2731(6)
_cell_length_c                   19.7473(7)
_cell_measurement_reflns_used    72192
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.31
_cell_measurement_theta_min      1.91
_cell_volume                     5139.0(3)
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.88, Darmstadt 2019
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 Pilatus200K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.790
_diffrn_measurement_details
;
 464 frames, detector distance = 40 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_unetI/netI     0.0611
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.790
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            55039
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.790
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.594
_diffrn_reflns_theta_min         1.927
_diffrn_source                   'Mo Genix 3D HF'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    3.234
_exptl_absorpt_correction_T_max  0.4254
_exptl_absorpt_correction_T_min  0.2472
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270. Afterwards scaling of
reflection intensities was performed within STOE LANA. J. Koziskova, F. Hahn,
J. Richter, J. Kozisek, Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136-140.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2314
_exptl_crystal_size_max          0.367
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.235
_refine_diff_density_max         4.346
_refine_diff_density_min         -1.570
_refine_diff_density_rms         0.181
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1051
_refine_ls_number_reflns         27226
_refine_ls_number_restraints     222
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0880
_refine_ls_R_factor_gt           0.0629
_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)+(0.0905P)²+21.4137P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1616
_refine_ls_wR_factor_ref         0.1760
_reflns_d_resolution_high        0.678
_reflns_d_resolution_low         10.564
_reflns_Friedel_coverage         0.000
_reflns_limit_h_max              21
_reflns_limit_h_min              -22
_reflns_limit_k_max              25
_reflns_limit_k_min              -26
_reflns_limit_l_max              26
_reflns_limit_l_min              -25
_reflns_number_gt                19894
_reflns_number_total             27226
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc05797a2.cif
_cod_data_source_block           ah133
_cod_database_code               1566694
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.517
_shelx_estimated_absorpt_t_min   0.383
_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. Uiso/Uaniso restraints and constraints
C76A \\sim C77A \\sim C78A \\sim C75A \\sim C80A \\sim C79A: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C82B \\sim C83B \\sim C84B \\sim C85B \\sim C86B \\sim C81B: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C80B \\sim C75B \\sim C76B \\sim C77B \\sim C79B \\sim C78B: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C73B \\sim C71B \\sim C72B \\sim C70B \\sim C69B \\sim C74B: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C69A \\sim C74A \\sim C73A \\sim C72A \\sim C71A \\sim C70A: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C64 \\sim C65 \\sim C66 \\sim C67 \\sim C68 \\sim C63: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
C17 \\sim Si3: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
3. Others
 Fixed Sof: C78A(0.5) H78A(0.5) C77A(0.5) H77A(0.5) C76A(0.5) H76A(0.5)
 C75A(0.5) H75A(0.5) C80A(0.5) H80A(0.5) C79A(0.5) H79A(0.5) C84B(0.5)
 H84B(0.5) C83B(0.5) H83B(0.5) C82B(0.5) H82B(0.5) C81B(0.5) H81B(0.5)
 C86B(0.5) H86B(0.5) C85B(0.5) H85B(0.5) C75B(0.5) H75B(0.5) C80B(0.5)
 H80B(0.5) C79B(0.5) H79B(0.5) C78B(0.5) H78B(0.5) C77B(0.5) H77B(0.5)
 C76B(0.5) H76B(0.5) C71B(0.5) H71B(0.5) C72B(0.5) H72B(0.5) C73B(0.5)
 H73B(0.5) C74B(0.5) H74B(0.5) C69B(0.5) H69B(0.5) C70B(0.5) H70B(0.5)
 C72A(0.5) H72A(0.5) C73A(0.5) H73A(0.5) C74A(0.5) H74A(0.5) C69A(0.5)
 H69A(0.5) C70A(0.5) H70A(0.5) C71A(0.5) H71A(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C50(H50A,H50B), C56(H56A,H56B), C53(H53A,H53B), C55(H55A,H55B), C51(H51A,
 H51B), C49(H49A,H49B), C54(H54A,H54B), C52(H52A,H52B), C47(H47A,H47B),
 C45(H45A,H45B), C46(H46A,H46B), C48(H48A,H48B)
4.b Aromatic/amide H refined with riding coordinates:
 C26(H26), C35(H35), C27(H27), C4(H4), C37(H37), C5(H5), C2(H2), C13(H13),
 C15(H15), C24(H24), C16(H16), C38(H38), C60(H60), C62(H62), C65(H65), C66(H66),
  C67(H67), C68(H68), C63(H63), C64(H64), C61(H61), C57(H57), C58(H58),
 C59(H59), C78A(H78A), C77A(H77A), C76A(H76A), C75A(H75A), C80A(H80A),
 C79A(H79A), C84B(H84B), C83B(H83B), C82B(H82B), C81B(H81B), C86B(H86B),
 C85B(H85B), C75B(H75B), C80B(H80B), C79B(H79B), C78B(H78B), C77B(H77B),
 C76B(H76B), C71B(H71B), C72B(H72B), C73B(H73B), C74B(H74B), C69B(H69B),
 C70B(H70B), C72A(H72A), C73A(H73A), C74A(H74A), C69A(H69A), C70A(H70A),
 C71A(H71A)
4.c Fitted hexagon refined as free rotating group:
 C65(C66,C67,C68,C63,C64), C78A(C77A,C76A,C75A,C80A,C79A), C84B(C83B,C82B,C81B,
 C86B,C85B), C75B(C80B,C79B,C78B,C77B,C76B), C71B(C72B,C73B,C74B,C69B,C70B),
 C72A(C73A,C74A,C69A,C70A,C71A)
4.d Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C), C29(H29A,H29B,H29C), C32(H32A,H32B,H32C), C30(H30A,H30B,
 H30C), C44(H44A,H44B,H44C), C41(H41A,H41B,H41C), C8(H8A,H8B,H8C), C20(H20A,
 H20B,H20C), C7(H7A,H7B,H7C), C28(H28A,H28B,H28C), C33(H33A,H33B,H33C),
 C18(H18A,H18B,H18C), C43(H43A,H43B,H43C), C42(H42A,H42B,H42C), C10(H10A,H10B,
 H10C), C31(H31A,H31B,H31C), C6(H6A,H6B,H6C), C40(H40A,H40B,H40C), C22(H22A,
 H22B,H22C), C9(H9A,H9B,H9C), C21(H21A,H21B,H21C), C19(H19A,H19B,H19C),
 C11(H11A,H11B,H11C), C17(H17A,H17B,H17C)
;
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a MITIGEN holder in mineral oil'
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
La2 La 0.77886(2) 0.75567(2) 0.34967(2) 0.02243(8) Uani 1 1 d . . . . .
La1 La 0.38066(2) 0.65310(2) 0.32343(2) 0.02446(8) Uani 1 1 d . . . . .
As3 As 0.57908(4) 0.73132(3) 0.34656(3) 0.02412(12) Uani 1 1 d . . . . .
As1 As 0.59871(4) 0.60379(3) 0.35826(3) 0.02352(12) Uani 1 1 d . . . . .
As4 As 0.70009(4) 0.57585(4) 0.28462(3) 0.02638(13) Uani 1 1 d . . . . .
As2 As 0.46208(4) 0.51340(3) 0.27313(3) 0.02496(13) Uani 1 1 d . . . . .
As5 As 0.46195(4) 0.55310(4) 0.16812(3) 0.02835(13) Uani 1 1 d . . . . .
As7 As 0.62213(4) 0.59507(4) 0.17544(3) 0.02882(14) Uani 1 1 d . . . . .
As6 As 0.54085(4) 0.69537(4) 0.21513(3) 0.02759(13) Uani 1 1 d . . . . .
K1 K 0.58100(9) 0.36999(8) 0.19234(7) 0.0285(3) Uani 1 1 d . . . . .
Si8 Si 0.89005(11) 0.69163(12) 0.16800(10) 0.0314(4) Uani 1 1 d . . . . .
Si5 Si 0.82897(11) 0.93467(11) 0.55442(10) 0.0332(4) Uani 1 1 d . . . . .
Si6 Si 0.99719(11) 0.68397(11) 0.44395(10) 0.0303(4) Uani 1 1 d . . . . .
Si2 Si 0.26758(13) 0.50109(11) 0.42396(10) 0.0329(4) Uani 1 1 d . . . . .
Si7 Si 0.71762(13) 0.93827(11) 0.27356(12) 0.0380(4) Uani 1 1 d . . . . .
Si1 Si 0.39948(12) 0.84294(11) 0.49758(12) 0.0371(4) Uani 1 1 d . . . . .
Si4 Si 0.16198(12) 0.48841(11) 0.13499(11) 0.0351(4) Uani 1 1 d . . . . .
Si3 Si 0.30274(15) 0.81861(12) 0.21217(13) 0.0410(5) Uani 1 1 d . U . . .
O1 O 0.6480(3) 0.3367(3) 0.3189(3) 0.0361(10) Uani 1 1 d . . . . .
O6 O 0.4650(3) 0.2823(3) 0.2518(3) 0.0366(10) Uani 1 1 d . . . . .
O4 O 0.5123(4) 0.3308(3) 0.0358(3) 0.0443(12) Uani 1 1 d . . . . .
O5 O 0.3957(3) 0.2978(3) 0.1166(3) 0.0403(11) Uani 1 1 d . . . . .
O3 O 0.6967(4) 0.3907(3) 0.1034(3) 0.0443(12) Uani 1 1 d . . . . .
O2 O 0.7630(3) 0.3506(3) 0.2286(3) 0.0416(11) Uani 1 1 d . . . . .
C26 C 0.8249(4) 0.7021(4) 0.4706(3) 0.0290(12) Uani 1 1 d . . . . .
H26 H 0.800901 0.647536 0.461243 0.035 Uiso 1 1 calc R U . . .
C36 C 0.8598(4) 0.7696(4) 0.2363(3) 0.0267(12) Uani 1 1 d . . . . .
C35 C 0.7815(4) 0.7969(4) 0.2216(3) 0.0262(12) Uani 1 1 d . . . . .
H35 H 0.730015 0.770219 0.180489 0.031 Uiso 1 1 calc R U . . .
C27 C 0.7846(4) 0.7620(4) 0.4959(3) 0.0296(13) Uani 1 1 d . . . . .
H27 H 0.728088 0.754856 0.506189 0.035 Uiso 1 1 calc R U . . .
C4 C 0.4359(4) 0.6199(4) 0.4574(3) 0.0319(13) Uani 1 1 d . . . . .
H4 H 0.472777 0.584120 0.458214 0.038 Uiso 1 1 calc R U . . .
C37 C 0.9188(4) 0.8276(4) 0.3025(3) 0.0286(12) Uani 1 1 d . . . . .
H37 H 0.977506 0.826086 0.326217 0.034 Uiso 1 1 calc R U . . .
C5 C 0.4669(4) 0.7015(4) 0.4764(3) 0.0306(13) Uani 1 1 d . . . . .
H5 H 0.528332 0.730015 0.491157 0.037 Uiso 1 1 calc R U . . .
C23 C 0.8422(4) 0.8371(4) 0.5041(3) 0.0277(12) Uani 1 1 d . . . . .
C2 C 0.3160(4) 0.6721(4) 0.4467(4) 0.0297(13) Uani 1 1 d . . . . .
H2 H 0.255906 0.677375 0.438733 0.036 Uiso 1 1 calc R U . . .
C13 C 0.2735(4) 0.6495(4) 0.1840(3) 0.0283(12) Uani 1 1 d . . . . .
H13 H 0.301259 0.640495 0.145227 0.034 Uiso 1 1 calc R U . . .
C14 C 0.2208(4) 0.5897(4) 0.2004(4) 0.0285(12) Uani 1 1 d . . . . .
C25 C 0.9093(4) 0.7364(4) 0.4609(3) 0.0247(11) Uani 1 1 d . . . . .
C1 C 0.3917(4) 0.7352(4) 0.4700(3) 0.0299(13) Uani 1 1 d . . . . .
C15 C 0.1956(4) 0.6304(4) 0.2635(4) 0.0303(13) Uani 1 1 d . . . . .
H15 H 0.160458 0.605955 0.288418 0.036 Uiso 1 1 calc R U . . .
C24 C 0.9179(4) 0.8185(4) 0.4826(3) 0.0261(12) Uani 1 1 d . . . . .
H24 H 0.968035 0.856216 0.482644 0.031 Uiso 1 1 calc R U . . .
C16 C 0.2306(4) 0.7110(4) 0.2826(4) 0.0312(13) Uani 1 1 d . . . . .
H16 H 0.223100 0.750550 0.322304 0.037 Uiso 1 1 calc R U . . .
C12 C 0.2797(4) 0.7248(4) 0.2329(4) 0.0308(13) Uani 1 1 d . . . . .
C3 C 0.3394(4) 0.5988(4) 0.4364(4) 0.0309(13) Uani 1 1 d . . . . .
C38 C 0.8769(4) 0.8864(4) 0.3267(3) 0.0307(13) Uani 1 1 d . . . . .
H38 H 0.902088 0.931127 0.370140 0.037 Uiso 1 1 calc R U . . .
C34 C 0.7903(4) 0.8694(3) 0.2762(3) 0.0273(12) Uani 1 1 d . . . . .
C39 C 0.6541(6) 0.9451(5) 0.3439(5) 0.0499(19) Uani 1 1 d . . . . .
H39A H 0.622624 0.891956 0.339620 0.075 Uiso 1 1 calc R U . . .
H39B H 0.610122 0.975827 0.335697 0.075 Uiso 1 1 calc R U . . .
H39C H 0.696229 0.971143 0.393266 0.075 Uiso 1 1 calc R U . . .
C50 C 0.5652(6) 0.3847(5) 0.0130(4) 0.053(2) Uani 1 1 d . . . . .
H50A H 0.566504 0.439353 0.041039 0.064 Uiso 1 1 calc R U . . .
H50B H 0.538821 0.375314 -0.039986 0.064 Uiso 1 1 calc R U . . .
C29 C 0.8774(5) 1.0127(4) 0.5214(4) 0.0426(17) Uani 1 1 d . . . . .
H29A H 0.941526 1.015891 0.527242 0.064 Uiso 1 1 calc R U . . .
H29B H 0.870264 1.063437 0.550157 0.064 Uiso 1 1 calc R U . . .
H29C H 0.846080 1.000326 0.469320 0.064 Uiso 1 1 calc R U . . .
C56 C 0.5885(5) 0.2968(5) 0.3496(4) 0.0451(18) Uani 1 1 d . . . . .
H56A H 0.613169 0.315101 0.403812 0.054 Uiso 1 1 calc R U . . .
H56B H 0.582541 0.239261 0.330453 0.054 Uiso 1 1 calc R U . . .
C32 C 1.0566(4) 0.7192(4) 0.3836(4) 0.0378(15) Uani 1 1 d . . . . .
H32A H 1.016198 0.701016 0.333453 0.057 Uiso 1 1 calc R U . . .
H32B H 1.109813 0.698352 0.383252 0.057 Uiso 1 1 calc R U . . .
H32C H 1.075385 0.777042 0.402120 0.057 Uiso 1 1 calc R U . . .
C30 C 0.7075(5) 0.9259(5) 0.5462(5) 0.0494(19) Uani 1 1 d . . . . .
H30A H 0.699104 0.977467 0.571457 0.074 Uiso 1 1 calc R U . . .
H30B H 0.685871 0.887725 0.568823 0.074 Uiso 1 1 calc R U . . .
H30C H 0.673531 0.907972 0.494109 0.074 Uiso 1 1 calc R U . . .
C44 C 0.8750(5) 0.5940(4) 0.1802(4) 0.0431(17) Uani 1 1 d . . . . .
H44A H 0.902076 0.600734 0.231920 0.065 Uiso 1 1 calc R U . . .
H44B H 0.904243 0.561317 0.149101 0.065 Uiso 1 1 calc R U . . .
H44C H 0.810528 0.568241 0.166115 0.065 Uiso 1 1 calc R U . . .
C41 C 0.6356(6) 0.9036(5) 0.1789(5) 0.052(2) Uani 1 1 d . . . . .
H41A H 0.668733 0.904216 0.142365 0.078 Uiso 1 1 calc R U . . .
H41B H 0.595448 0.938823 0.177211 0.078 Uiso 1 1 calc R U . . .
H41C H 0.599829 0.849815 0.168001 0.078 Uiso 1 1 calc R U . . .
C8 C 0.4450(6) 0.8868(5) 0.4330(5) 0.052(2) Uani 1 1 d . . . . .
H8A H 0.502618 0.874508 0.430658 0.078 Uiso 1 1 calc R U . . .
H8B H 0.453959 0.944216 0.451058 0.078 Uiso 1 1 calc R U . . .
H8C H 0.402016 0.864605 0.383777 0.078 Uiso 1 1 calc R U . . .
C20 C 0.2222(5) 0.4113(4) 0.1369(4) 0.0455(18) Uani 1 1 d . . . . .
H20A H 0.277033 0.423598 0.121973 0.068 Uiso 1 1 calc R U . . .
H20B H 0.183377 0.360193 0.102878 0.068 Uiso 1 1 calc R U . . .
H20C H 0.238451 0.408890 0.186908 0.068 Uiso 1 1 calc R U . . .
C53 C 0.3434(4) 0.2508(4) 0.1467(5) 0.0442(18) Uani 1 1 d . . . . .
H53A H 0.351064 0.196424 0.131850 0.053 Uiso 1 1 calc R U . . .
H53B H 0.278866 0.248273 0.128197 0.053 Uiso 1 1 calc R U . . .
C7 C 0.4769(5) 0.8919(4) 0.5920(4) 0.0448(17) Uani 1 1 d . . . . .
H7A H 0.447415 0.878944 0.627531 0.067 Uiso 1 1 calc R U . . .
H7B H 0.492122 0.949216 0.602926 0.067 Uiso 1 1 calc R U . . .
H7C H 0.531974 0.873513 0.595410 0.067 Uiso 1 1 calc R U . . .
C55 C 0.4996(5) 0.3130(5) 0.3296(4) 0.0414(16) Uani 1 1 d . . . . .
H55A H 0.458397 0.287533 0.352477 0.050 Uiso 1 1 calc R U . . .
H55B H 0.505520 0.370538 0.347370 0.050 Uiso 1 1 calc R U . . .
C51 C 0.4185(5) 0.3266(5) 0.0132(4) 0.052(2) Uani 1 1 d . . . . .
H51A H 0.396742 0.309215 -0.041191 0.062 Uiso 1 1 calc R U . . .
H51B H 0.408261 0.379445 0.033237 0.062 Uiso 1 1 calc R U . . .
C28 C 0.8919(5) 0.9629(5) 0.6543(4) 0.0480(18) Uani 1 1 d . . . . .
H28A H 0.956700 0.972912 0.659741 0.072 Uiso 1 1 calc R U . . .
H28B H 0.873159 0.919894 0.672525 0.072 Uiso 1 1 calc R U . . .
H28C H 0.878563 1.010788 0.682594 0.072 Uiso 1 1 calc R U . . .
C33 C 0.9477(5) 0.5754(5) 0.4003(6) 0.056(2) Uani 1 1 d . . . . .
H33A H 0.922768 0.554734 0.434520 0.085 Uiso 1 1 calc R U . . .
H33B H 0.994699 0.549606 0.388315 0.085 Uiso 1 1 calc R U . . .
H33C H 0.899736 0.564716 0.355118 0.085 Uiso 1 1 calc R U . . .
C49 C 0.6571(7) 0.3741(6) 0.0258(5) 0.062(2) Uani 1 1 d . . . . .
H49A H 0.655542 0.319219 -0.001853 0.075 Uiso 1 1 calc R U . . .
H49B H 0.694195 0.410094 0.008017 0.075 Uiso 1 1 calc R U . . .
C18 C 0.2517(6) 0.8881(5) 0.2666(6) 0.059(2) Uani 1 1 d . . . . .
H18A H 0.186855 0.864761 0.254375 0.089 Uiso 1 1 calc R U . . .
H18B H 0.261604 0.937272 0.255385 0.089 Uiso 1 1 calc R U . . .
H18C H 0.279363 0.899210 0.319192 0.089 Uiso 1 1 calc R U . . .
C43 C 0.8160(6) 0.6800(7) 0.0769(4) 0.066(3) Uani 1 1 d . . . . .
H43A H 0.753118 0.659950 0.074806 0.098 Uiso 1 1 calc R U . . .
H43B H 0.831995 0.642640 0.038266 0.098 Uiso 1 1 calc R U . . .
H43C H 0.823711 0.731223 0.069300 0.098 Uiso 1 1 calc R U . . .
C54 C 0.3743(4) 0.2871(4) 0.2285(4) 0.0388(16) Uani 1 1 d . . . . .
H54A H 0.371438 0.342904 0.243402 0.047 Uiso 1 1 calc R U . . .
H54B H 0.335649 0.258349 0.250930 0.047 Uiso 1 1 calc R U . . .
C42 C 1.0093(5) 0.7260(5) 0.1723(5) 0.0470(19) Uani 1 1 d . . . . .
H42A H 1.018455 0.775703 0.161784 0.070 Uiso 1 1 calc R U . . .
H42B H 1.025222 0.686190 0.135690 0.070 Uiso 1 1 calc R U . . .
H42C H 1.047488 0.734449 0.221554 0.070 Uiso 1 1 calc R U . . .
C10 C 0.3346(7) 0.4269(5) 0.4146(6) 0.062(2) Uani 1 1 d . . . . .
H10A H 0.363486 0.427836 0.375559 0.093 Uiso 1 1 calc R U . . .
H10B H 0.294830 0.374327 0.402143 0.093 Uiso 1 1 calc R U . . .
H10C H 0.380798 0.439320 0.461271 0.093 Uiso 1 1 calc R U . . .
C52 C 0.3685(6) 0.2703(5) 0.0403(4) 0.053(2) Uani 1 1 d . . . . .
H52A H 0.303019 0.264515 0.022262 0.063 Uiso 1 1 calc R U . . .
H52B H 0.380376 0.217921 0.021739 0.063 Uiso 1 1 calc R U . . .
C47 C 0.8180(5) 0.3998(5) 0.2015(5) 0.050(2) Uani 1 1 d . . . . .
H47A H 0.880526 0.394356 0.214093 0.061 Uiso 1 1 calc R U . . .
H47B H 0.819077 0.455652 0.224781 0.061 Uiso 1 1 calc R U . . .
C45 C 0.7325(5) 0.3189(5) 0.3305(5) 0.0478(19) Uani 1 1 d . . . . .
H45A H 0.725628 0.262885 0.302435 0.057 Uiso 1 1 calc R U . . .
H45B H 0.758422 0.327644 0.383435 0.057 Uiso 1 1 calc R U . . .
C46 C 0.7931(5) 0.3710(5) 0.3055(5) 0.0482(19) Uani 1 1 d . . . . .
H46A H 0.793816 0.426755 0.329202 0.058 Uiso 1 1 calc R U . . .
H46B H 0.855274 0.365367 0.320171 0.058 Uiso 1 1 calc R U . . .
C31 C 1.0819(5) 0.7052(7) 0.5330(5) 0.063(3) Uani 1 1 d . . . . .
H31A H 1.113055 0.761476 0.552726 0.095 Uiso 1 1 calc R U . . .
H31B H 1.125687 0.673910 0.525586 0.095 Uiso 1 1 calc R U . . .
H31C H 1.051722 0.691512 0.567921 0.095 Uiso 1 1 calc R U . . .
C6 C 0.2848(5) 0.8588(5) 0.4944(6) 0.061(3) Uani 1 1 d . . . . .
H6A H 0.248314 0.841652 0.442991 0.091 Uiso 1 1 calc R U . . .
H6B H 0.289997 0.914975 0.517987 0.091 Uiso 1 1 calc R U . . .
H6C H 0.256025 0.828130 0.520480 0.091 Uiso 1 1 calc R U . . .
C48 C 0.7813(6) 0.3761(5) 0.1198(5) 0.052(2) Uani 1 1 d . . . . .
H48A H 0.822229 0.406591 0.100167 0.063 Uiso 1 1 calc R U . . .
H48B H 0.776454 0.319318 0.096690 0.063 Uiso 1 1 calc R U . . .
C40 C 0.7923(6) 1.0385(5) 0.2947(6) 0.064(3) Uani 1 1 d . . . . .
H40A H 0.831662 1.056561 0.345245 0.095 Uiso 1 1 calc R U . . .
H40B H 0.755196 1.075528 0.289656 0.095 Uiso 1 1 calc R U . . .
H40C H 0.829049 1.035997 0.260355 0.095 Uiso 1 1 calc R U . . .
C22 C 0.0505(5) 0.4575(5) 0.1497(6) 0.060(2) Uani 1 1 d . . . . .
H22A H 0.058939 0.450177 0.197747 0.089 Uiso 1 1 calc R U . . .
H22B H 0.015773 0.407690 0.110835 0.089 Uiso 1 1 calc R U . . .
H22C H 0.017870 0.498227 0.148130 0.089 Uiso 1 1 calc R U . . .
C9 C 0.2233(8) 0.5079(6) 0.5052(6) 0.069(3) Uani 1 1 d . . . . .
H9A H 0.273075 0.516626 0.548699 0.104 Uiso 1 1 calc R U . . .
H9B H 0.178730 0.458615 0.495640 0.104 Uiso 1 1 calc R U . . .
H9C H 0.194980 0.551963 0.514032 0.104 Uiso 1 1 calc R U . . .
C21 C 0.1390(9) 0.4980(6) 0.0413(5) 0.080(3) Uani 1 1 d . . . . .
H21A H 0.120013 0.546667 0.043124 0.120 Uiso 1 1 calc R U . . .
H21B H 0.091003 0.452587 0.006499 0.120 Uiso 1 1 calc R U . . .
H21C H 0.193768 0.499900 0.025264 0.120 Uiso 1 1 calc R U . . .
C19 C 0.2353(9) 0.7952(7) 0.1131(6) 0.078(3) Uani 1 1 d . . . . .
H19A H 0.261965 0.761721 0.080048 0.118 Uiso 1 1 calc R U . . .
H19B H 0.236023 0.844360 0.102211 0.118 Uiso 1 1 calc R U . . .
H19C H 0.172977 0.767345 0.105797 0.118 Uiso 1 1 calc R U . . .
C11 C 0.1657(6) 0.4687(6) 0.3409(6) 0.068(3) Uani 1 1 d . . . . .
H11A H 0.125583 0.503448 0.350040 0.101 Uiso 1 1 calc R U . . .
H11B H 0.133531 0.414279 0.332096 0.101 Uiso 1 1 calc R U . . .
H11C H 0.185160 0.471627 0.297682 0.101 Uiso 1 1 calc R U . . .
C17 C 0.4197(7) 0.8650(6) 0.2264(8) 0.085(3) Uani 1 1 d . U . . .
H17A H 0.449849 0.888909 0.279341 0.128 Uiso 1 1 calc R U . . .
H17B H 0.423425 0.906019 0.203374 0.128 Uiso 1 1 calc R U . . .
H17C H 0.449117 0.825326 0.204266 0.128 Uiso 1 1 calc R U . . .
C60 C 1.0443(8) 0.7566(7) 0.7809(7) 0.079(3) Uani 1 1 d . . . . .
H60 H 1.100171 0.752725 0.808013 0.095 Uiso 1 1 calc R U . . .
C62 C 0.9575(8) 0.7769(7) 0.6746(7) 0.077(3) Uani 1 1 d . . . . .
H62 H 0.953363 0.785991 0.629120 0.092 Uiso 1 1 calc R U . . .
C65 C 0.2937(7) 0.0141(5) 0.0989(4) 0.106(3) Uani 1 1 d G U . . .
H65 H 0.288449 -0.014359 0.049180 0.128 Uiso 1 1 calc R U . . .
C66 C 0.2182(5) 0.0312(5) 0.1190(5) 0.098(3) Uani 1 1 d G U . . .
H66 H 0.161354 0.014449 0.082924 0.117 Uiso 1 1 calc R U . . .
C67 C 0.2258(6) 0.0728(5) 0.1918(5) 0.104(3) Uani 1 1 d G U . . .
H67 H 0.174238 0.084458 0.205459 0.125 Uiso 1 1 calc R U . . .
C68 C 0.3090(7) 0.0972(5) 0.2445(4) 0.098(3) Uani 1 1 d G U . . .
H68 H 0.314217 0.125660 0.294251 0.117 Uiso 1 1 calc R U . . .
C63 C 0.3845(5) 0.0801(5) 0.2245(5) 0.096(3) Uani 1 1 d G U . . .
H63 H 0.441313 0.096852 0.260508 0.115 Uiso 1 1 calc R U . . .
C64 C 0.3768(5) 0.0385(5) 0.1517(5) 0.097(3) Uani 1 1 d G U . . .
H64 H 0.428431 0.026843 0.137973 0.117 Uiso 1 1 calc R U . . .
C61 C 1.0381(8) 0.7760(7) 0.7189(8) 0.085(3) Uani 1 1 d . . . . .
H61 H 1.091564 0.789610 0.705423 0.103 Uiso 1 1 calc R U . . .
C57 C 0.8838(9) 0.7637(7) 0.7002(9) 0.093(4) Uani 1 1 d . . . . .
H57 H 0.827994 0.767372 0.672812 0.112 Uiso 1 1 calc R U . . .
C58 C 0.8869(8) 0.7458(7) 0.7626(8) 0.088(4) Uani 1 1 d . . . . .
H58 H 0.833585 0.735678 0.777274 0.106 Uiso 1 1 calc R U . . .
C59 C 0.9666(10) 0.7424(7) 0.8045(9) 0.100(4) Uani 1 1 d . . . . .
H59 H 0.969550 0.730622 0.848700 0.119 Uiso 1 1 calc R U . . .
C78A C 0.8436(8) 0.8955(10) 0.0294(8) 0.079(5) Uani 0.5 1 d G U P A 1
H78A H 0.786245 0.892343 -0.000886 0.095 Uiso 0.5 1 calc R U P A 1
C77A C 0.8629(10) 0.9260(10) 0.1056(9) 0.087(5) Uani 0.5 1 d G U P A 1
H77A H 0.818780 0.943621 0.127352 0.104 Uiso 0.5 1 calc R U P A 1
C76A C 0.9469(11) 0.9307(10) 0.1499(6) 0.086(5) Uani 0.5 1 d G U P A 1
H76A H 0.960095 0.951508 0.201961 0.103 Uiso 0.5 1 calc R U P A 1
C75A C 1.0115(9) 0.9049(10) 0.1180(9) 0.090(5) Uani 0.5 1 d G U P A 1
H75A H 1.068878 0.908118 0.148333 0.107 Uiso 0.5 1 calc R U P A 1
C80A C 0.9922(9) 0.8745(9) 0.0419(9) 0.089(5) Uani 0.5 1 d G U P A 1
H80A H 1.036345 0.856839 0.020095 0.107 Uiso 0.5 1 calc R U P A 1
C79A C 0.9082(10) 0.8698(9) -0.0025(6) 0.084(5) Uani 0.5 1 d G U P A 1
H79A H 0.895030 0.848952 -0.054515 0.101 Uiso 0.5 1 calc R U P A 1
C84B C 0.8108(8) 0.9536(9) 0.0649(9) 0.090(5) Uani 0.5 1 d G U P B -2
H84B H 0.752602 0.944365 0.032679 0.109 Uiso 0.5 1 calc R U P B -2
C83B C 0.8284(9) 0.9014(8) 0.1022(10) 0.079(5) Uani 0.5 1 d G U P B -2
H83B H 0.782295 0.856547 0.095547 0.095 Uiso 0.5 1 calc R U P B -2
C82B C 0.9136(10) 0.9149(8) 0.1493(9) 0.073(5) Uani 0.5 1 d G U P B -2
H82B H 0.925648 0.879233 0.174865 0.088 Uiso 0.5 1 calc R U P B -2
C81B C 0.9811(8) 0.9805(9) 0.1591(8) 0.082(4) Uani 0.5 1 d G U P B -2
H81B H 1.039308 0.989739 0.191315 0.099 Uiso 0.5 1 calc R U P B -2
C86B C 0.9635(9) 1.0327(8) 0.1218(9) 0.090(5) Uani 0.5 1 d G U P B -2
H86B H 1.009617 1.077558 0.128447 0.108 Uiso 0.5 1 calc R U P B -2
C85B C 0.8783(10) 1.0192(8) 0.0747(9) 0.089(5) Uani 0.5 1 d G U P B -2
H85B H 0.866265 1.054872 0.049129 0.107 Uiso 0.5 1 calc R U P B -2
C75B C 0.9550(12) 0.8581(14) -0.0318(14) 0.143(7) Uani 0.5 1 d G U P C -2
H75B H 0.898611 0.869514 -0.030496 0.171 Uiso 0.5 1 calc R U P C -2
C80B C 0.9760(15) 0.7949(13) -0.0120(13) 0.142(7) Uani 0.5 1 d G U P C -2
H80B H 0.934060 0.763068 0.002791 0.171 Uiso 0.5 1 calc R U P C -2
C79B C 1.0584(16) 0.7782(12) -0.0139(13) 0.140(7) Uani 0.5 1 d G U P C -2
H79B H 1.072840 0.734945 -0.000356 0.169 Uiso 0.5 1 calc R U P C -2
C78B C 1.1198(12) 0.8247(13) -0.0355(13) 0.136(7) Uani 0.5 1 d G U P C -2
H78B H 1.176172 0.813268 -0.036791 0.163 Uiso 0.5 1 calc R U P C -2
C77B C 1.0988(14) 0.8879(13) -0.0553(12) 0.134(7) Uani 0.5 1 d G U P C -2
H77B H 1.140725 0.919715 -0.070078 0.161 Uiso 0.5 1 calc R U P C -2
C76B C 1.0163(15) 0.9046(12) -0.0534(13) 0.139(7) Uani 0.5 1 d G U P C -2
H76B H 1.001945 0.947839 -0.066932 0.167 Uiso 0.5 1 calc R U P C -2
C71B C 0.5386(8) 0.1250(7) 0.0092(7) 0.062(4) Uani 0.5 1 d G U P D -1
H71B H 0.500777 0.143383 -0.023138 0.075 Uiso 0.5 1 calc R U P D -1
C72B C 0.6082(9) 0.1784(5) 0.0682(7) 0.061(4) Uani 0.5 1 d G U P D -1
H72B H 0.617959 0.233396 0.076181 0.074 Uiso 0.5 1 calc R U P D -1
C73B C 0.6635(8) 0.1515(6) 0.1156(6) 0.070(4) Uani 0.5 1 d G U P D -1
H73B H 0.711037 0.188015 0.155879 0.084 Uiso 0.5 1 calc R U P D -1
C74B C 0.6491(9) 0.0710(7) 0.1039(7) 0.070(4) Uani 0.5 1 d G U P D -1
H74B H 0.686933 0.052621 0.136258 0.084 Uiso 0.5 1 calc R U P D -1
C69B C 0.5795(9) 0.0176(5) 0.0449(7) 0.073(4) Uani 0.5 1 d G U P D -1
H69B H 0.569752 -0.037393 0.036940 0.087 Uiso 0.5 1 calc R U P D -1
C70B C 0.5242(8) 0.0445(6) -0.0024(6) 0.071(4) Uani 0.5 1 d G U P D -1
H70B H 0.476674 0.007987 -0.042759 0.085 Uiso 0.5 1 calc R U P D -1
C72A C 0.6444(10) 0.1623(8) 0.0470(6) 0.074(4) Uani 0.5 1 d G U P E 2
H72A H 0.647697 0.173453 0.003317 0.089 Uiso 0.5 1 calc R U P E 2
C73A C 0.5766(8) 0.1799(7) 0.0787(8) 0.069(4) Uani 0.5 1 d G U P E 2
H73A H 0.533666 0.203147 0.056805 0.083 Uiso 0.5 1 calc R U P E 2
C74A C 0.5718(8) 0.1636(7) 0.1426(8) 0.061(4) Uani 0.5 1 d G U P E 2
H74A H 0.525462 0.175701 0.164330 0.073 Uiso 0.5 1 calc R U P E 2
C69A C 0.6346(9) 0.1297(7) 0.1747(6) 0.068(4) Uani 0.5 1 d G U P E 2
H69A H 0.631289 0.118562 0.218367 0.082 Uiso 0.5 1 calc R U P E 2
C70A C 0.7024(8) 0.1121(8) 0.1429(7) 0.071(4) Uani 0.5 1 d G U P E 2
H70A H 0.745321 0.088868 0.164880 0.085 Uiso 0.5 1 calc R U P E 2
C71A C 0.7072(8) 0.1284(9) 0.0791(8) 0.076(4) Uani 0.5 1 d G U P E 2
H71A H 0.753526 0.116312 0.057356 0.092 Uiso 0.5 1 calc R U P E 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -10 1 0.1220
-1 5 0 0.1130
-6 -1 0 0.1530
7 3 0 0.1740
1 -1 4 0.1780
3 1 -6 0.1600
-3 -1 7 0.2460
1 2 -8 0.1890
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
As4 La2 As3 75.369(17) . . ?
C26 La2 As3 93.62(12) . . ?
C26 La2 As4 75.56(14) . . ?
C26 La2 C36 133.74(17) . . ?
C26 La2 C35 162.44(17) . . ?
C26 La2 C27 28.33(18) . . ?
C26 La2 C23 48.17(18) . . ?
C26 La2 C34 154.29(18) . . ?
C36 La2 As3 128.96(12) . . ?
C36 La2 As4 96.38(12) . . ?
C35 La2 As3 102.70(11) . . ?
C35 La2 As4 102.12(12) . . ?
C35 La2 C36 28.70(16) . . ?
C35 La2 C23 135.42(18) . . ?
C35 La2 C34 28.75(17) . . ?
C27 La2 As3 77.44(12) . . ?
C27 La2 As4 93.89(14) . . ?
C27 La2 C36 153.38(17) . . ?
C27 La2 C35 163.52(19) . . ?
C27 La2 C23 29.56(18) . . ?
C27 La2 C34 134.79(18) . . ?
C37 La2 As3 146.24(12) . . ?
C37 La2 As4 119.64(13) . . ?
C37 La2 C26 118.72(17) . . ?
C37 La2 C36 29.05(17) . . ?
C37 La2 C35 46.89(16) . . ?
C37 La2 C27 126.86(17) . . ?
C37 La2 C23 100.79(18) . . ?
C37 La2 C34 47.59(17) . . ?
C23 La2 As3 93.69(12) . . ?
C23 La2 As4 122.18(13) . . ?
C23 La2 C36 129.81(17) . . ?
C23 La2 C34 108.33(18) . . ?
C25 La2 As3 122.59(12) . . ?
C25 La2 As4 90.06(12) . . ?
C25 La2 C26 29.58(16) . . ?
C25 La2 C36 107.41(16) . . ?
C25 La2 C35 134.71(16) . . ?
C25 La2 C27 47.98(17) . . ?
C25 La2 C37 89.14(17) . . ?
C25 La2 C23 48.64(17) . . ?
C25 La2 C24 29.07(17) . . ?
C25 La2 C38 101.02(18) . . ?
C25 La2 C34 130.16(17) . . ?
C24 La2 As3 121.81(12) . . ?
C24 La2 As4 118.70(13) . . ?
C24 La2 C26 47.60(18) . . ?
C24 La2 C36 106.50(17) . . ?
C24 La2 C35 124.63(17) . . ?
C24 La2 C27 47.43(17) . . ?
C24 La2 C37 79.60(17) . . ?
C24 La2 C23 28.97(16) . . ?
C24 La2 C38 79.84(18) . . ?
C24 La2 C34 107.08(18) . . ?
C38 La2 As3 123.18(13) . . ?
C38 La2 As4 144.04(13) . . ?
C38 La2 C26 127.23(18) . . ?
C38 La2 C36 47.67(18) . . ?
C38 La2 C35 47.02(17) . . ?
C38 La2 C27 118.97(18) . . ?
C38 La2 C37 28.38(18) . . ?
C38 La2 C23 89.41(18) . . ?
C38 La2 C34 29.14(17) . . ?
C34 La2 As3 98.93(12) . . ?
C34 La2 As4 129.32(12) . . ?
C34 La2 C36 48.12(17) . . ?
As2 La1 As3 76.087(17) . . ?
C4 La1 As3 88.08(13) . . ?
C4 La1 As2 78.49(13) . . ?
C4 La1 C13 161.46(19) . . ?
C4 La1 C14 133.17(18) . . ?
C4 La1 C12 152.53(18) . . ?
C5 La1 As3 73.12(13) . . ?
C5 La1 As2 98.08(12) . . ?
C5 La1 C4 28.34(19) . . ?
C5 La1 C13 161.32(18) . . ?
C5 La1 C14 151.04(18) . . ?
C5 La1 C12 133.09(18) . . ?
C5 La1 C3 47.97(19) . . ?
C2 La1 As3 118.44(13) . . ?
C2 La1 As2 119.26(13) . . ?
C2 La1 C4 46.97(17) . . ?
C2 La1 C5 47.01(18) . . ?
C2 La1 C13 122.53(17) . . ?
C2 La1 C14 104.25(18) . . ?
C2 La1 C1 28.74(18) . . ?
C2 La1 C15 77.25(18) . . ?
C2 La1 C16 78.49(18) . . ?
C2 La1 C12 106.07(18) . . ?
C2 La1 C3 29.29(17) . . ?
C13 La1 As3 109.79(13) . . ?
C13 La1 As2 100.51(12) . . ?
C13 La1 C14 28.34(18) . . ?
C14 La1 As3 135.53(13) . . ?
C14 La1 As2 94.39(12) . . ?
C1 La1 As3 91.42(13) . . ?
C1 La1 As2 125.45(13) . . ?
C1 La1 C4 47.76(18) . . ?
C1 La1 C5 29.28(16) . . ?
C1 La1 C13 133.14(17) . . ?
C1 La1 C14 126.82(17) . . ?
C1 La1 C12 106.90(18) . . ?
C1 La1 C3 48.76(19) . . ?
C15 La1 As3 152.55(13) . . ?
C15 La1 As2 117.67(14) . . ?
C15 La1 C4 117.04(18) . . ?
C15 La1 C5 123.87(18) . . ?
C15 La1 C13 46.82(18) . . ?
C15 La1 C14 29.23(18) . . ?
C15 La1 C1 97.62(18) . . ?
C15 La1 C16 28.62(19) . . ?
C15 La1 C12 47.44(18) . . ?
C15 La1 C3 88.00(18) . . ?
C16 La1 As3 127.45(14) . . ?
C16 La1 As2 142.13(14) . . ?
C16 La1 C4 125.41(18) . . ?
C16 La1 C5 116.13(18) . . ?
C16 La1 C13 46.86(18) . . ?
C16 La1 C14 47.76(18) . . ?
C16 La1 C1 86.87(18) . . ?
C16 La1 C12 28.93(18) . . ?
C16 La1 C3 100.68(18) . . ?
C12 La1 As3 105.13(13) . . ?
C12 La1 As2 127.65(13) . . ?
C12 La1 C13 28.43(17) . . ?
C12 La1 C14 47.62(18) . . ?
C3 La1 As3 116.89(13) . . ?
C3 La1 As2 90.08(12) . . ?
C3 La1 C4 29.09(18) . . ?
C3 La1 C13 133.32(18) . . ?
C3 La1 C14 106.28(19) . . ?
C3 La1 C12 129.60(18) . . ?
La1 As3 La2 162.09(2) . . ?
As1 As3 La2 81.90(2) . . ?
As1 As3 La1 82.22(2) . . ?
As6 As3 La2 88.50(2) . . ?
As6 As3 La1 85.88(2) . . ?
As6 As3 As1 99.04(3) . . ?
As4 As1 As3 100.91(3) . . ?
As2 As1 As3 101.85(3) . . ?
As2 As1 As4 98.83(3) . . ?
La2 As4 K1 171.96(3) . . ?
As1 As4 La2 83.00(2) . . ?
As1 As4 K1 94.64(3) . . ?
As7 As4 La2 87.63(3) . . ?
As7 As4 As1 99.83(3) . . ?
As7 As4 K1 85.19(3) . . ?
La1 As2 K1 168.16(3) . . ?
As1 As2 La1 83.31(2) . . ?
As1 As2 K1 93.12(3) . . ?
As5 As2 La1 84.69(2) . . ?
As5 As2 As1 99.79(3) . . ?
As5 As2 K1 84.80(3) . . ?
As2 As5 As7 104.67(3) . . ?
As2 As5 As6 106.67(3) . . ?
As7 As5 As6 59.80(3) . . ?
As4 As7 As5 104.28(3) . . ?
As4 As7 As6 106.29(3) . . ?
As5 As7 As6 60.49(3) . . ?
As3 As6 As5 105.00(3) . . ?
As3 As6 As7 105.23(3) . . ?
As7 As6 As5 59.71(3) . . ?
As4 K1 As2 59.98(2) . . ?
O1 K1 As4 90.25(11) . . ?
O1 K1 As2 96.73(11) . . ?
O1 K1 O6 58.53(13) . . ?
O1 K1 O4 153.85(15) . . ?
O1 K1 O5 116.14(15) . . ?
O1 K1 O3 118.35(16) . . ?
O1 K1 O2 59.81(15) . . ?
O6 K1 As4 123.48(11) . . ?
O6 K1 As2 77.06(10) . . ?
O6 K1 O4 112.58(15) . . ?
O6 K1 O2 111.99(14) . . ?
O4 K1 As4 112.86(11) . . ?
O4 K1 As2 105.25(11) . . ?
O4 K1 O2 109.80(16) . . ?
O5 K1 As4 130.75(11) . . ?
O5 K1 As2 75.43(10) . . ?
O5 K1 O6 57.97(14) . . ?
O5 K1 O4 58.05(16) . . ?
O5 K1 O2 147.32(15) . . ?
O3 K1 As4 79.00(11) . . ?
O3 K1 As2 125.99(11) . . ?
O3 K1 O6 155.84(15) . . ?
O3 K1 O4 58.36(16) . . ?
O3 K1 O5 116.26(16) . . ?
O3 K1 O2 58.58(16) . . ?
O2 K1 As4 81.60(10) . . ?
O2 K1 As2 135.69(11) . . ?
C44 Si8 C36 115.9(3) . . ?
C44 Si8 C43 108.4(5) . . ?
C43 Si8 C36 105.7(3) . . ?
C42 Si8 C36 108.9(3) . . ?
C42 Si8 C44 107.4(3) . . ?
C42 Si8 C43 110.4(4) . . ?
C23 Si5 C30 108.4(3) . . ?
C23 Si5 C28 108.7(3) . . ?
C29 Si5 C23 112.1(3) . . ?
C29 Si5 C30 112.0(4) . . ?
C29 Si5 C28 106.8(4) . . ?
C30 Si5 C28 108.8(4) . . ?
C25 Si6 C33 111.2(3) . . ?
C32 Si6 C25 111.2(3) . . ?
C32 Si6 C33 108.6(4) . . ?
C32 Si6 C31 107.3(4) . . ?
C31 Si6 C25 108.6(3) . . ?
C31 Si6 C33 109.8(5) . . ?
C3 Si2 C9 109.4(4) . . ?
C3 Si2 C11 111.5(4) . . ?
C10 Si2 C3 109.7(4) . . ?
C10 Si2 C9 109.6(5) . . ?
C10 Si2 C11 110.2(5) . . ?
C9 Si2 C11 106.3(5) . . ?
C34 Si7 C39 112.4(3) . . ?
C34 Si7 C41 108.7(3) . . ?
C34 Si7 C40 107.6(3) . . ?
C39 Si7 C41 109.4(4) . . ?
C39 Si7 C40 107.7(4) . . ?
C40 Si7 C41 111.1(4) . . ?
C1 Si1 C8 110.7(3) . . ?
C1 Si1 C6 109.2(3) . . ?
C7 Si1 C1 108.8(3) . . ?
C7 Si1 C8 108.8(4) . . ?
C7 Si1 C6 110.6(4) . . ?
C6 Si1 C8 108.7(4) . . ?
C14 Si4 C21 105.5(4) . . ?
C20 Si4 C14 116.8(3) . . ?
C20 Si4 C22 109.2(4) . . ?
C20 Si4 C21 109.3(4) . . ?
C22 Si4 C14 109.2(3) . . ?
C22 Si4 C21 106.3(5) . . ?
C12 Si3 C19 106.3(4) . . ?
C18 Si3 C12 108.3(4) . . ?
C18 Si3 C19 104.6(5) . . ?
C17 Si3 C12 116.3(4) . . ?
C17 Si3 C18 109.9(5) . . ?
C17 Si3 C19 110.7(6) . . ?
C56 O1 K1 120.4(4) . . ?
C45 O1 K1 118.6(4) . . ?
C45 O1 C56 112.7(5) . . ?
C55 O6 K1 107.6(4) . . ?
C55 O6 C54 111.3(5) . . ?
C54 O6 K1 111.3(4) . . ?
C50 O4 K1 108.8(4) . . ?
C50 O4 C51 112.9(6) . . ?
C51 O4 K1 112.6(4) . . ?
C53 O5 K1 119.2(4) . . ?
C52 O5 K1 119.4(5) . . ?
C52 O5 C53 112.2(6) . . ?
C49 O3 K1 118.7(5) . . ?
C48 O3 K1 119.8(5) . . ?
C48 O3 C49 113.6(7) . . ?
C47 O2 K1 108.9(4) . . ?
C46 O2 K1 107.2(4) . . ?
C46 O2 C47 112.3(6) . . ?
La2 C26 H26 115.8 . . ?
C27 C26 La2 76.1(3) . . ?
C27 C26 H26 125.7 . . ?
C27 C26 C25 108.6(6) . . ?
C25 C26 La2 74.4(3) . . ?
C25 C26 H26 125.7 . . ?
Si8 C36 La2 129.0(3) . . ?
C35 C36 La2 75.2(3) . . ?
C35 C36 Si8 125.0(5) . . ?
C35 C36 C37 105.3(5) . . ?
C37 C36 La2 74.5(3) . . ?
C37 C36 Si8 127.3(4) . . ?
La2 C35 H35 115.2 . . ?
C36 C35 La2 76.1(3) . . ?
C36 C35 H35 124.6 . . ?
C36 C35 C34 110.8(5) . . ?
C34 C35 La2 76.0(3) . . ?
C34 C35 H35 124.6 . . ?
La2 C27 H27 115.7 . . ?
C26 C27 La2 75.5(3) . . ?
C26 C27 H27 125.3 . . ?
C26 C27 C23 109.4(5) . . ?
C23 C27 La2 75.5(3) . . ?
C23 C27 H27 125.3 . . ?
La1 C4 H4 117.6 . . ?
C5 C4 La1 74.5(4) . . ?
C5 C4 H4 125.4 . . ?
C5 C4 C3 109.1(5) . . ?
C3 C4 La1 74.3(4) . . ?
C3 C4 H4 125.4 . . ?
La2 C37 H37 115.1 . . ?
C36 C37 La2 76.5(3) . . ?
C36 C37 H37 125.4 . . ?
C38 C37 La2 75.1(4) . . ?
C38 C37 C36 109.2(5) . . ?
C38 C37 H37 125.4 . . ?
La1 C5 H5 115.0 . . ?
C4 C5 La1 77.2(4) . . ?
C4 C5 H5 125.5 . . ?
C4 C5 C1 109.0(6) . . ?
C1 C5 La1 74.4(4) . . ?
C1 C5 H5 125.5 . . ?
Si5 C23 La2 127.2(3) . . ?
C27 C23 La2 75.0(3) . . ?
C27 C23 Si5 124.7(5) . . ?
C24 C23 La2 74.2(3) . . ?
C24 C23 Si5 128.6(5) . . ?
C24 C23 C27 105.0(5) . . ?
La1 C2 H2 114.5 . . ?
C1 C2 La1 76.1(4) . . ?
C1 C2 H2 124.1 . . ?
C1 C2 C3 111.7(5) . . ?
C3 C2 La1 76.9(4) . . ?
C3 C2 H2 124.1 . . ?
La1 C13 H13 115.5 . . ?
C14 C13 La1 75.9(3) . . ?
C14 C13 H13 124.6 . . ?
C14 C13 C12 110.8(6) . . ?
C12 C13 La1 75.8(3) . . ?
C12 C13 H13 124.6 . . ?
Si4 C14 La1 133.6(3) . . ?
C13 C14 La1 75.7(3) . . ?
C13 C14 Si4 125.5(5) . . ?
C13 C14 C15 105.0(5) . . ?
C15 C14 La1 72.4(3) . . ?
C15 C14 Si4 125.8(5) . . ?
Si6 C25 La2 124.2(3) . . ?
C26 C25 La2 76.0(3) . . ?
C26 C25 Si6 125.0(5) . . ?
C24 C25 La2 75.5(3) . . ?
C24 C25 Si6 127.6(4) . . ?
C24 C25 C26 106.0(5) . . ?
Si1 C1 La1 118.8(3) . . ?
C5 C1 La1 76.3(4) . . ?
C5 C1 Si1 124.9(5) . . ?
C2 C1 La1 75.1(4) . . ?
C2 C1 Si1 129.2(4) . . ?
C2 C1 C5 105.7(6) . . ?
La1 C15 H15 112.6 . . ?
C14 C15 La1 78.4(3) . . ?
C14 C15 H15 125.3 . . ?
C16 C15 La1 76.0(3) . . ?
C16 C15 C14 109.4(6) . . ?
C16 C15 H15 125.3 . . ?
La2 C24 H24 115.0 . . ?
C23 C24 La2 76.9(3) . . ?
C23 C24 H24 124.5 . . ?
C25 C24 La2 75.4(3) . . ?
C25 C24 C23 111.0(5) . . ?
C25 C24 H24 124.5 . . ?
La1 C16 H16 113.2 . . ?
C15 C16 La1 75.4(3) . . ?
C15 C16 H16 125.6 . . ?
C15 C16 C12 108.9(6) . . ?
C12 C16 La1 78.1(3) . . ?
C12 C16 H16 125.6 . . ?
Si3 C12 La1 135.4(3) . . ?
C13 C12 La1 75.8(3) . . ?
C13 C12 Si3 124.7(5) . . ?
C13 C12 C16 105.9(6) . . ?
C16 C12 La1 72.9(3) . . ?
C16 C12 Si3 124.8(5) . . ?
Si2 C3 La1 126.4(3) . . ?
C4 C3 La1 76.6(4) . . ?
C4 C3 Si2 125.2(5) . . ?
C2 C3 La1 73.8(4) . . ?
C2 C3 Si2 128.6(5) . . ?
C2 C3 C4 104.4(6) . . ?
La2 C38 H38 113.3 . . ?
C37 C38 La2 76.5(4) . . ?
C37 C38 H38 125.3 . . ?
C37 C38 C34 109.4(5) . . ?
C34 C38 La2 77.0(3) . . ?
C34 C38 H38 125.3 . . ?
Si7 C34 La2 125.4(3) . . ?
C35 C34 La2 75.3(3) . . ?
C35 C34 Si7 127.6(5) . . ?
C35 C34 C38 105.2(5) . . ?
C38 C34 La2 73.8(3) . . ?
C38 C34 Si7 126.0(5) . . ?
Si7 C39 H39A 109.5 . . ?
Si7 C39 H39B 109.5 . . ?
Si7 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O4 C50 H50A 109.9 . . ?
O4 C50 H50B 109.9 . . ?
O4 C50 C49 109.1(7) . . ?
H50A C50 H50B 108.3 . . ?
C49 C50 H50A 109.9 . . ?
C49 C50 H50B 109.9 . . ?
Si5 C29 H29A 109.5 . . ?
Si5 C29 H29B 109.5 . . ?
Si5 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O1 C56 H56A 109.8 . . ?
O1 C56 H56B 109.8 . . ?
O1 C56 C55 109.3(6) . . ?
H56A C56 H56B 108.3 . . ?
C55 C56 H56A 109.8 . . ?
C55 C56 H56B 109.8 . . ?
Si6 C32 H32A 109.5 . . ?
Si6 C32 H32B 109.5 . . ?
Si6 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si5 C30 H30A 109.5 . . ?
Si5 C30 H30B 109.5 . . ?
Si5 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si8 C44 H44A 109.5 . . ?
Si8 C44 H44B 109.5 . . ?
Si8 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Si7 C41 H41A 109.5 . . ?
Si7 C41 H41B 109.5 . . ?
Si7 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si4 C20 H20A 109.5 . . ?
Si4 C20 H20B 109.5 . . ?
Si4 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O5 C53 H53A 110.0 . . ?
O5 C53 H53B 110.0 . . ?
O5 C53 C54 108.4(6) . . ?
H53A C53 H53B 108.4 . . ?
C54 C53 H53A 110.0 . . ?
C54 C53 H53B 110.0 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O6 C55 C56 107.9(6) . . ?
O6 C55 H55A 110.1 . . ?
O6 C55 H55B 110.1 . . ?
C56 C55 H55A 110.1 . . ?
C56 C55 H55B 110.1 . . ?
H55A C55 H55B 108.4 . . ?
O4 C51 H51A 109.8 . . ?
O4 C51 H51B 109.8 . . ?
O4 C51 C52 109.3(6) . . ?
H51A C51 H51B 108.3 . . ?
C52 C51 H51A 109.8 . . ?
C52 C51 H51B 109.8 . . ?
Si5 C28 H28A 109.5 . . ?
Si5 C28 H28B 109.5 . . ?
Si5 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si6 C33 H33A 109.5 . . ?
Si6 C33 H33B 109.5 . . ?
Si6 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O3 C49 C50 109.8(7) . . ?
O3 C49 H49A 109.7 . . ?
O3 C49 H49B 109.7 . . ?
C50 C49 H49A 109.7 . . ?
C50 C49 H49B 109.7 . . ?
H49A C49 H49B 108.2 . . ?
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 . . ?
Si8 C43 H43A 109.5 . . ?
Si8 C43 H43B 109.5 . . ?
Si8 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O6 C54 C53 107.0(6) . . ?
O6 C54 H54A 110.3 . . ?
O6 C54 H54B 110.3 . . ?
C53 C54 H54A 110.3 . . ?
C53 C54 H54B 110.3 . . ?
H54A C54 H54B 108.6 . . ?
Si8 C42 H42A 109.5 . . ?
Si8 C42 H42B 109.5 . . ?
Si8 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si2 C10 H10A 109.5 . . ?
Si2 C10 H10B 109.5 . . ?
Si2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O5 C52 C51 109.2(7) . . ?
O5 C52 H52A 109.8 . . ?
O5 C52 H52B 109.8 . . ?
C51 C52 H52A 109.8 . . ?
C51 C52 H52B 109.8 . . ?
H52A C52 H52B 108.3 . . ?
O2 C47 H47A 109.8 . . ?
O2 C47 H47B 109.8 . . ?
O2 C47 C48 109.5(6) . . ?
H47A C47 H47B 108.2 . . ?
C48 C47 H47A 109.8 . . ?
C48 C47 H47B 109.8 . . ?
O1 C45 H45A 110.0 . . ?
O1 C45 H45B 110.0 . . ?
O1 C45 C46 108.4(6) . . ?
H45A C45 H45B 108.4 . . ?
C46 C45 H45A 110.0 . . ?
C46 C45 H45B 110.0 . . ?
O2 C46 C45 109.8(6) . . ?
O2 C46 H46A 109.7 . . ?
O2 C46 H46B 109.7 . . ?
C45 C46 H46A 109.7 . . ?
C45 C46 H46B 109.7 . . ?
H46A C46 H46B 108.2 . . ?
Si6 C31 H31A 109.5 . . ?
Si6 C31 H31B 109.5 . . ?
Si6 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O3 C48 C47 109.0(6) . . ?
O3 C48 H48A 109.9 . . ?
O3 C48 H48B 109.9 . . ?
C47 C48 H48A 109.9 . . ?
C47 C48 H48B 109.9 . . ?
H48A C48 H48B 108.3 . . ?
Si7 C40 H40A 109.5 . . ?
Si7 C40 H40B 109.5 . . ?
Si7 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Si4 C22 H22A 109.5 . . ?
Si4 C22 H22B 109.5 . . ?
Si4 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si2 C9 H9A 109.5 . . ?
Si2 C9 H9B 109.5 . . ?
Si2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si4 C21 H21A 109.5 . . ?
Si4 C21 H21B 109.5 . . ?
Si4 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si3 C19 H19A 109.5 . . ?
Si3 C19 H19B 109.5 . . ?
Si3 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si2 C11 H11A 109.5 . . ?
Si2 C11 H11B 109.5 . . ?
Si2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
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 . . ?
C61 C60 H60 120.6 . . ?
C61 C60 C59 118.9(12) . . ?
C59 C60 H60 120.6 . . ?
C61 C62 H62 122.0 . . ?
C57 C62 H62 122.0 . . ?
C57 C62 C61 116.0(12) . . ?
C66 C65 H65 120.0 . . ?
C66 C65 C64 120.0 . . ?
C64 C65 H65 120.0 . . ?
C65 C66 H66 120.0 . . ?
C67 C66 C65 120.0 . . ?
C67 C66 H66 120.0 . . ?
C66 C67 H67 120.0 . . ?
C66 C67 C68 120.0 . . ?
C68 C67 H67 120.0 . . ?
C67 C68 H68 120.0 . . ?
C67 C68 C63 120.0 . . ?
C63 C68 H68 120.0 . . ?
C68 C63 H63 120.0 . . ?
C64 C63 C68 120.0 . . ?
C64 C63 H63 120.0 . . ?
C65 C64 H64 120.0 . . ?
C63 C64 C65 120.0 . . ?
C63 C64 H64 120.0 . . ?
C60 C61 C62 123.0(11) . . ?
C60 C61 H61 118.5 . . ?
C62 C61 H61 118.5 . . ?
C62 C57 H57 118.4 . . ?
C58 C57 C62 123.1(13) . . ?
C58 C57 H57 118.4 . . ?
C57 C58 H58 120.0 . . ?
C57 C58 C59 120.0(12) . . ?
C59 C58 H58 120.0 . . ?
C60 C59 H59 120.6 . . ?
C58 C59 C60 118.8(14) . . ?
C58 C59 H59 120.6 . . ?
C77A C78A H78A 120.0 . . ?
C77A C78A C79A 120.0 . . ?
C79A C78A H78A 120.0 . . ?
C78A C77A H77A 120.0 . . ?
C76A C77A C78A 120.0 . . ?
C76A C77A H77A 120.0 . . ?
C77A C76A H76A 120.0 . . ?
C77A C76A C75A 120.0 . . ?
C75A C76A H76A 120.0 . . ?
C76A C75A H75A 120.0 . . ?
C80A C75A C76A 120.0 . . ?
C80A C75A H75A 120.0 . . ?
C75A C80A H80A 120.0 . . ?
C75A C80A C79A 120.0 . . ?
C79A C80A H80A 120.0 . . ?
C78A C79A H79A 120.0 . . ?
C80A C79A C78A 120.0 . . ?
C80A C79A H79A 120.0 . . ?
C83B C84B H84B 120.0 . . ?
C83B C84B C85B 120.0 . . ?
C85B C84B H84B 120.0 . . ?
C84B C83B H83B 120.0 . . ?
C84B C83B C82B 120.0 . . ?
C82B C83B H83B 120.0 . . ?
C83B C82B H82B 120.0 . . ?
C81B C82B C83B 120.0 . . ?
C81B C82B H82B 120.0 . . ?
C82B C81B H81B 120.0 . . ?
C82B C81B C86B 120.0 . . ?
C86B C81B H81B 120.0 . . ?
C81B C86B H86B 120.0 . . ?
C85B C86B C81B 120.0 . . ?
C85B C86B H86B 120.0 . . ?
C84B C85B H85B 120.0 . . ?
C86B C85B C84B 120.0 . . ?
C86B C85B H85B 120.0 . . ?
C80B C75B H75B 120.0 . . ?
C80B C75B C76B 120.0 . . ?
C76B C75B H75B 120.0 . . ?
C75B C80B H80B 120.0 . . ?
C79B C80B C75B 120.0 . . ?
C79B C80B H80B 120.0 . . ?
C80B C79B H79B 120.0 . . ?
C78B C79B C80B 120.0 . . ?
C78B C79B H79B 120.0 . . ?
C79B C78B H78B 120.0 . . ?
C79B C78B C77B 120.0 . . ?
C77B C78B H78B 120.0 . . ?
C78B C77B H77B 120.0 . . ?
C76B C77B C78B 120.0 . . ?
C76B C77B H77B 120.0 . . ?
C75B C76B H76B 120.0 . . ?
C77B C76B C75B 120.0 . . ?
C77B C76B H76B 120.0 . . ?
C72B C71B H71B 120.0 . . ?
C72B C71B C70B 120.0 . . ?
C70B C71B H71B 120.0 . . ?
C71B C72B H72B 120.0 . . ?
C71B C72B C73B 120.0 . . ?
C73B C72B H72B 120.0 . . ?
C72B C73B H73B 120.0 . . ?
C74B C73B C72B 120.0 . . ?
C74B C73B H73B 120.0 . . ?
C73B C74B H74B 120.0 . . ?
C73B C74B C69B 120.0 . . ?
C69B C74B H74B 120.0 . . ?
C74B C69B H69B 120.0 . . ?
C70B C69B C74B 120.0 . . ?
C70B C69B H69B 120.0 . . ?
C71B C70B H70B 120.0 . . ?
C69B C70B C71B 120.0 . . ?
C69B C70B H70B 120.0 . . ?
C73A C72A H72A 120.0 . . ?
C73A C72A C71A 120.0 . . ?
C71A C72A H72A 120.0 . . ?
C72A C73A H73A 120.0 . . ?
C72A C73A C74A 120.0 . . ?
C74A C73A H73A 120.0 . . ?
C73A C74A H74A 120.0 . . ?
C73A C74A C69A 120.0 . . ?
C69A C74A H74A 120.0 . . ?
C74A C69A H69A 120.0 . . ?
C70A C69A C74A 120.0 . . ?
C70A C69A H69A 120.0 . . ?
C69A C70A H70A 120.0 . . ?
C71A C70A C69A 120.0 . . ?
C71A C70A H70A 120.0 . . ?
C72A C71A H71A 120.0 . . ?
C70A C71A C72A 120.0 . . ?
C70A C71A H71A 120.0 . . ?
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
La2 As3 3.0803(6) . ?
La2 As4 3.0751(7) . ?
La2 C26 2.830(6) . ?
La2 C36 2.854(6) . ?
La2 C35 2.843(6) . ?
La2 C27 2.837(6) . ?
La2 C37 2.828(6) . ?
La2 C23 2.844(6) . ?
La2 C25 2.809(5) . ?
La2 C24 2.810(5) . ?
La2 C38 2.811(6) . ?
La2 C34 2.852(6) . ?
La1 As3 3.0699(7) . ?
La1 As2 3.0699(7) . ?
La1 C4 2.866(6) . ?
La1 C5 2.832(6) . ?
La1 C2 2.795(6) . ?
La1 C13 2.875(6) . ?
La1 C14 2.878(6) . ?
La1 C1 2.808(6) . ?
La1 C15 2.800(6) . ?
La1 C16 2.807(6) . ?
La1 C12 2.874(6) . ?
La1 C3 2.836(6) . ?
As3 As1 2.4714(8) . ?
As3 As6 2.3968(9) . ?
As1 As4 2.4079(8) . ?
As1 As2 2.4023(8) . ?
As4 As7 2.3887(9) . ?
As4 K1 3.6215(15) . ?
As2 As5 2.3827(9) . ?
As2 K1 3.6863(14) . ?
As5 As7 2.4604(9) . ?
As5 As6 2.4795(9) . ?
As7 As6 2.4625(9) . ?
K1 O1 2.769(4) . ?
K1 O6 2.870(5) . ?
K1 O4 2.873(5) . ?
K1 O5 2.845(5) . ?
K1 O3 2.840(5) . ?
K1 O2 2.906(5) . ?
Si8 C36 1.873(6) . ?
Si8 C44 1.848(8) . ?
Si8 C43 1.850(8) . ?
Si8 C42 1.845(7) . ?
Si5 C23 1.851(6) . ?
Si5 C29 1.843(8) . ?
Si5 C30 1.856(7) . ?
Si5 C28 1.878(8) . ?
Si6 C25 1.854(6) . ?
Si6 C32 1.848(7) . ?
Si6 C33 1.865(8) . ?
Si6 C31 1.852(8) . ?
Si2 C3 1.854(7) . ?
Si2 C10 1.853(8) . ?
Si2 C9 1.865(9) . ?
Si2 C11 1.892(10) . ?
Si7 C34 1.849(6) . ?
Si7 C39 1.869(8) . ?
Si7 C41 1.884(9) . ?
Si7 C40 1.871(9) . ?
Si1 C1 1.862(7) . ?
Si1 C8 1.885(9) . ?
Si1 C7 1.855(8) . ?
Si1 C6 1.868(7) . ?
Si4 C14 1.863(7) . ?
Si4 C20 1.837(7) . ?
Si4 C22 1.856(8) . ?
Si4 C21 1.870(9) . ?
Si3 C12 1.866(7) . ?
Si3 C18 1.838(8) . ?
Si3 C19 1.897(11) . ?
Si3 C17 1.808(10) . ?
O1 C56 1.424(8) . ?
O1 C45 1.412(8) . ?
O6 C55 1.418(8) . ?
O6 C54 1.428(7) . ?
O4 C50 1.410(10) . ?
O4 C51 1.427(9) . ?
O5 C53 1.421(9) . ?
O5 C52 1.385(9) . ?
O3 C49 1.442(10) . ?
O3 C48 1.391(10) . ?
O2 C47 1.428(9) . ?
O2 C46 1.406(10) . ?
C26 H26 0.9500 . ?
C26 C27 1.387(9) . ?
C26 C25 1.440(8) . ?
C36 C35 1.412(8) . ?
C36 C37 1.425(9) . ?
C35 H35 0.9500 . ?
C35 C34 1.414(8) . ?
C27 H27 0.9500 . ?
C27 C23 1.450(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.395(9) . ?
C4 C3 1.432(9) . ?
C37 H37 0.9500 . ?
C37 C38 1.383(9) . ?
C5 H5 0.9500 . ?
C5 C1 1.426(8) . ?
C23 C24 1.415(8) . ?
C2 H2 0.9500 . ?
C2 C1 1.391(9) . ?
C2 C3 1.424(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.409(9) . ?
C13 C12 1.412(9) . ?
C14 C15 1.435(9) . ?
C25 C24 1.410(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.386(9) . ?
C24 H24 0.9500 . ?
C16 H16 0.9500 . ?
C16 C12 1.421(9) . ?
C38 H38 0.9500 . ?
C38 C34 1.425(8) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C49 1.471(13) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C55 1.475(10) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.490(11) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.474(13) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.494(13) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.486(11) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C60 H60 0.9500 . ?
C60 C61 1.356(16) . ?
C60 C59 1.408(17) . ?
C62 H62 0.9500 . ?
C62 C61 1.380(16) . ?
C62 C57 1.371(16) . ?
C65 H65 0.9500 . ?
C65 C66 1.3900 . ?
C65 C64 1.3900 . ?
C66 H66 0.9500 . ?
C66 C67 1.3900 . ?
C67 H67 0.9500 . ?
C67 C68 1.3900 . ?
C68 H68 0.9500 . ?
C68 C63 1.3900 . ?
C63 H63 0.9500 . ?
C63 C64 1.3900 . ?
C64 H64 0.9500 . ?
C61 H61 0.9500 . ?
C57 H57 0.9500 . ?
C57 C58 1.356(18) . ?
C58 H58 0.9500 . ?
C58 C59 1.366(18) . ?
C59 H59 0.9500 . ?
C78A H78A 0.9500 . ?
C78A C77A 1.3900 . ?
C78A C79A 1.3900 . ?
C77A H77A 0.9500 . ?
C77A C76A 1.3900 . ?
C76A H76A 0.9500 . ?
C76A C75A 1.3900 . ?
C75A H75A 0.9500 . ?
C75A C80A 1.3900 . ?
C80A H80A 0.9500 . ?
C80A C79A 1.3900 . ?
C79A H79A 0.9500 . ?
C84B H84B 0.9500 . ?
C84B C83B 1.3900 . ?
C84B C85B 1.3900 . ?
C83B H83B 0.9500 . ?
C83B C82B 1.3900 . ?
C82B H82B 0.9500 . ?
C82B C81B 1.3900 . ?
C81B H81B 0.9500 . ?
C81B C86B 1.3900 . ?
C86B H86B 0.9500 . ?
C86B C85B 1.3900 . ?
C85B H85B 0.9500 . ?
C75B H75B 0.9500 . ?
C75B C80B 1.3900 . ?
C75B C76B 1.3900 . ?
C80B H80B 0.9500 . ?
C80B C79B 1.3900 . ?
C79B H79B 0.9500 . ?
C79B C78B 1.3900 . ?
C78B H78B 0.9500 . ?
C78B C77B 1.3900 . ?
C77B H77B 0.9500 . ?
C77B C76B 1.3900 . ?
C76B H76B 0.9500 . ?
C71B H71B 0.9500 . ?
C71B C72B 1.3900 . ?
C71B C70B 1.3900 . ?
C72B H72B 0.9500 . ?
C72B C73B 1.3900 . ?
C73B H73B 0.9500 . ?
C73B C74B 1.3900 . ?
C74B H74B 0.9500 . ?
C74B C69B 1.3900 . ?
C69B H69B 0.9500 . ?
C69B C70B 1.3900 . ?
C70B H70B 0.9500 . ?
C72A H72A 0.9500 . ?
C72A C73A 1.3900 . ?
C72A C71A 1.3900 . ?
C73A H73A 0.9500 . ?
C73A C74A 1.3900 . ?
C74A H74A 0.9500 . ?
C74A C69A 1.3900 . ?
C69A H69A 0.9500 . ?
C69A C70A 1.3900 . ?
C70A H70A 0.9500 . ?
C70A C71A 1.3900 . ?
C71A H71A 0.9500 . ?
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
La2 C26 C27 C23 -68.6(4) . . . . ?
La2 C26 C25 Si6 -122.2(4) . . . . ?
La2 C26 C25 C24 70.1(4) . . . . ?
La2 C36 C35 C34 68.8(4) . . . . ?
La2 C36 C37 C38 -68.7(4) . . . . ?
La2 C35 C34 Si7 -123.7(5) . . . . ?
La2 C35 C34 C38 68.3(4) . . . . ?
La2 C27 C23 Si5 125.1(4) . . . . ?
La2 C27 C23 C24 -68.6(4) . . . . ?
La2 C37 C38 C34 -70.8(5) . . . . ?
La2 C23 C24 C25 -68.5(4) . . . . ?
La2 C25 C24 C23 69.4(4) . . . . ?
La2 C38 C34 Si7 122.4(5) . . . . ?
La2 C38 C34 C35 -69.3(4) . . . . ?
La1 C4 C5 C1 68.3(4) . . . . ?
La1 C4 C3 Si2 125.4(5) . . . . ?
La1 C4 C3 C2 -69.0(4) . . . . ?
La1 C5 C1 Si1 -115.7(5) . . . . ?
La1 C5 C1 C2 69.9(4) . . . . ?
La1 C2 C1 Si1 115.2(5) . . . . ?
La1 C2 C1 C5 -70.8(4) . . . . ?
La1 C2 C3 Si2 -124.0(5) . . . . ?
La1 C2 C3 C4 71.1(4) . . . . ?
La1 C13 C14 Si4 -133.9(4) . . . . ?
La1 C13 C14 C15 66.9(4) . . . . ?
La1 C13 C12 Si3 135.9(5) . . . . ?
La1 C13 C12 C16 -67.2(4) . . . . ?
La1 C14 C15 C16 70.5(4) . . . . ?
La1 C15 C16 C12 71.7(4) . . . . ?
La1 C16 C12 Si3 -133.9(5) . . . . ?
La1 C16 C12 C13 69.3(4) . . . . ?
K1 O1 C56 C55 -27.2(8) . . . . ?
K1 O1 C45 C46 38.8(8) . . . . ?
K1 O6 C55 C56 -64.9(6) . . . . ?
K1 O6 C54 C53 62.1(6) . . . . ?
K1 O4 C50 C49 65.1(7) . . . . ?
K1 O4 C51 C52 -55.3(7) . . . . ?
K1 O5 C53 C54 36.2(7) . . . . ?
K1 O5 C52 C51 -39.7(8) . . . . ?
K1 O3 C49 C50 26.4(9) . . . . ?
K1 O3 C48 C47 -34.9(7) . . . . ?
K1 O2 C47 C48 -60.2(7) . . . . ?
K1 O2 C46 C45 59.6(6) . . . . ?
Si8 C36 C35 La2 127.6(5) . . . . ?
Si8 C36 C35 C34 -163.6(4) . . . . ?
Si8 C36 C37 La2 -127.6(5) . . . . ?
Si8 C36 C37 C38 163.8(5) . . . . ?
Si5 C23 C24 La2 -125.3(5) . . . . ?
Si5 C23 C24 C25 166.2(4) . . . . ?
Si6 C25 C24 La2 122.2(5) . . . . ?
Si6 C25 C24 C23 -168.4(4) . . . . ?
Si4 C14 C15 La1 131.6(4) . . . . ?
Si4 C14 C15 C16 -157.9(4) . . . . ?
O1 C56 C55 O6 62.4(8) . . . . ?
O1 C45 C46 O2 -68.0(8) . . . . ?
O4 C50 C49 O3 -61.7(9) . . . . ?
O4 C51 C52 O5 63.0(9) . . . . ?
O5 C53 C54 O6 -64.9(7) . . . . ?
O2 C47 C48 O3 64.7(8) . . . . ?
C26 C27 C23 La2 68.6(4) . . . . ?
C26 C27 C23 Si5 -166.3(4) . . . . ?
C26 C27 C23 C24 0.0(7) . . . . ?
C26 C25 C24 La2 -70.5(4) . . . . ?
C26 C25 C24 C23 -1.1(7) . . . . ?
C36 C35 C34 La2 -68.9(4) . . . . ?
C36 C35 C34 Si7 167.4(5) . . . . ?
C36 C35 C34 C38 -0.6(7) . . . . ?
C36 C37 C38 La2 69.6(4) . . . . ?
C36 C37 C38 C34 -1.2(7) . . . . ?
C35 C36 C37 La2 69.5(4) . . . . ?
C35 C36 C37 C38 0.8(7) . . . . ?
C27 C26 C25 La2 -69.1(4) . . . . ?
C27 C26 C25 Si6 168.7(4) . . . . ?
C27 C26 C25 C24 1.0(6) . . . . ?
C27 C23 C24 La2 69.2(4) . . . . ?
C27 C23 C24 C25 0.7(7) . . . . ?
C4 C5 C1 La1 -70.1(5) . . . . ?
C4 C5 C1 Si1 174.1(5) . . . . ?
C4 C5 C1 C2 -0.2(7) . . . . ?
C37 C36 C35 La2 -68.9(4) . . . . ?
C37 C36 C35 C34 -0.1(7) . . . . ?
C37 C38 C34 La2 70.4(5) . . . . ?
C37 C38 C34 Si7 -167.2(5) . . . . ?
C37 C38 C34 C35 1.1(7) . . . . ?
C5 C4 C3 La1 67.0(5) . . . . ?
C5 C4 C3 Si2 -167.7(5) . . . . ?
C5 C4 C3 C2 -2.1(7) . . . . ?
C13 C14 C15 La1 -69.3(4) . . . . ?
C13 C14 C15 C16 1.1(6) . . . . ?
C14 C13 C12 La1 68.6(4) . . . . ?
C14 C13 C12 Si3 -155.5(4) . . . . ?
C14 C13 C12 C16 1.4(7) . . . . ?
C14 C15 C16 La1 -72.1(4) . . . . ?
C14 C15 C16 C12 -0.3(7) . . . . ?
C25 C26 C27 La2 68.0(4) . . . . ?
C25 C26 C27 C23 -0.6(7) . . . . ?
C1 C2 C3 La1 -69.1(5) . . . . ?
C1 C2 C3 Si2 166.9(5) . . . . ?
C1 C2 C3 C4 2.0(7) . . . . ?
C15 C16 C12 La1 -69.9(4) . . . . ?
C15 C16 C12 Si3 156.2(5) . . . . ?
C15 C16 C12 C13 -0.6(7) . . . . ?
C12 C13 C14 La1 -68.5(4) . . . . ?
C12 C13 C14 Si4 157.6(4) . . . . ?
C12 C13 C14 C15 -1.5(6) . . . . ?
C3 C4 C5 La1 -66.8(5) . . . . ?
C3 C4 C5 C1 1.4(7) . . . . ?
C3 C2 C1 La1 69.6(5) . . . . ?
C3 C2 C1 Si1 -175.2(5) . . . . ?
C3 C2 C1 C5 -1.2(7) . . . . ?
C39 Si7 C34 La2 14.9(5) . . . . ?
C39 Si7 C34 C35 113.7(6) . . . . ?
C39 Si7 C34 C38 -80.5(6) . . . . ?
C50 O4 C51 C52 -179.0(6) . . . . ?
C29 Si5 C23 La2 -57.7(4) . . . . ?
C29 Si5 C23 C27 -155.1(5) . . . . ?
C29 Si5 C23 C24 42.0(6) . . . . ?
C56 O1 C45 C46 -172.6(6) . . . . ?
C32 Si6 C25 La2 49.6(4) . . . . ?
C32 Si6 C25 C26 146.5(5) . . . . ?
C32 Si6 C25 C24 -48.5(6) . . . . ?
C30 Si5 C23 La2 66.4(5) . . . . ?
C30 Si5 C23 C27 -31.0(6) . . . . ?
C30 Si5 C23 C24 166.1(6) . . . . ?
C44 Si8 C36 La2 -5.9(5) . . . . ?
C44 Si8 C36 C35 -105.5(6) . . . . ?
C44 Si8 C36 C37 94.7(6) . . . . ?
C41 Si7 C34 La2 -106.3(4) . . . . ?
C41 Si7 C34 C35 -7.5(7) . . . . ?
C41 Si7 C34 C38 158.3(6) . . . . ?
C8 Si1 C1 La1 -23.0(4) . . . . ?
C8 Si1 C1 C5 70.1(6) . . . . ?
C8 Si1 C1 C2 -117.0(6) . . . . ?
C20 Si4 C14 La1 -10.7(6) . . . . ?
C20 Si4 C14 C13 94.5(6) . . . . ?
C20 Si4 C14 C15 -110.6(6) . . . . ?
C53 O5 C52 C51 173.7(6) . . . . ?
C7 Si1 C1 La1 -142.5(3) . . . . ?
C7 Si1 C1 C5 -49.4(6) . . . . ?
C7 Si1 C1 C2 123.5(6) . . . . ?
C55 O6 C54 C53 -177.9(6) . . . . ?
C51 O4 C50 C49 -169.2(7) . . . . ?
C28 Si5 C23 La2 -175.5(4) . . . . ?
C28 Si5 C23 C27 87.0(6) . . . . ?
C28 Si5 C23 C24 -75.8(6) . . . . ?
C33 Si6 C25 La2 -71.6(5) . . . . ?
C33 Si6 C25 C26 25.3(7) . . . . ?
C33 Si6 C25 C24 -169.7(6) . . . . ?
C49 O3 C48 C47 176.7(6) . . . . ?
C18 Si3 C12 La1 -101.2(5) . . . . ?
C18 Si3 C12 C13 152.6(6) . . . . ?
C18 Si3 C12 C16 0.1(7) . . . . ?
C43 Si8 C36 La2 114.2(5) . . . . ?
C43 Si8 C36 C35 14.6(7) . . . . ?
C43 Si8 C36 C37 -145.2(6) . . . . ?
C54 O6 C55 C56 173.0(6) . . . . ?
C42 Si8 C36 La2 -127.2(4) . . . . ?
C42 Si8 C36 C35 133.2(5) . . . . ?
C42 Si8 C36 C37 -26.6(7) . . . . ?
C10 Si2 C3 La1 82.7(5) . . . . ?
C10 Si2 C3 C4 -17.0(7) . . . . ?
C10 Si2 C3 C2 -179.0(6) . . . . ?
C52 O5 C53 C54 -177.1(6) . . . . ?
C47 O2 C46 C45 179.1(6) . . . . ?
C45 O1 C56 C55 -175.1(6) . . . . ?
C46 O2 C47 C48 -178.8(6) . . . . ?
C31 Si6 C25 La2 167.5(4) . . . . ?
C31 Si6 C25 C26 -95.7(6) . . . . ?
C31 Si6 C25 C24 69.4(7) . . . . ?
C6 Si1 C1 La1 96.7(4) . . . . ?
C6 Si1 C1 C5 -170.2(6) . . . . ?
C6 Si1 C1 C2 2.7(8) . . . . ?
C48 O3 C49 C50 175.2(7) . . . . ?
C40 Si7 C34 La2 133.3(4) . . . . ?
C40 Si7 C34 C35 -127.8(6) . . . . ?
C40 Si7 C34 C38 37.9(7) . . . . ?
C22 Si4 C14 La1 113.8(5) . . . . ?
C22 Si4 C14 C13 -141.0(6) . . . . ?
C22 Si4 C14 C15 13.9(6) . . . . ?
C9 Si2 C3 La1 -157.0(5) . . . . ?
C9 Si2 C3 C4 103.4(7) . . . . ?
C9 Si2 C3 C2 -58.7(8) . . . . ?
C21 Si4 C14 La1 -132.3(5) . . . . ?
C21 Si4 C14 C13 -27.1(7) . . . . ?
C21 Si4 C14 C15 127.8(6) . . . . ?
C19 Si3 C12 La1 146.9(5) . . . . ?
C19 Si3 C12 C13 40.8(7) . . . . ?
C19 Si3 C12 C16 -111.8(7) . . . . ?
C11 Si2 C3 La1 -39.7(5) . . . . ?
C11 Si2 C3 C4 -139.3(6) . . . . ?
C11 Si2 C3 C2 58.6(8) . . . . ?
C17 Si3 C12 La1 23.1(7) . . . . ?
C17 Si3 C12 C13 -83.0(7) . . . . ?
C17 Si3 C12 C16 124.4(7) . . . . ?
C62 C57 C58 C59 2(2) . . . . ?
C65 C66 C67 C68 0.0 . . . . ?
C66 C65 C64 C63 0.0 . . . . ?
C66 C67 C68 C63 0.0 . . . . ?
C67 C68 C63 C64 0.0 . . . . ?
C68 C63 C64 C65 0.0 . . . . ?
C64 C65 C66 C67 0.0 . . . . ?
C61 C60 C59 C58 2.3(19) . . . . ?
C61 C62 C57 C58 -4.1(19) . . . . ?
C57 C62 C61 C60 5.7(19) . . . . ?
C57 C58 C59 C60 -1(2) . . . . ?
C59 C60 C61 C62 -4.9(19) . . . . ?
C78A C77A C76A C75A 0.0 . . . . ?
C77A C78A C79A C80A 0.0 . . . . ?
C77A C76A C75A C80A 0.0 . . . . ?
C76A C75A C80A C79A 0.0 . . . . ?
C75A C80A C79A C78A 0.0 . . . . ?
C79A C78A C77A C76A 0.0 . . . . ?
C84B C83B C82B C81B 0.0 . . . . ?
C83B C84B C85B C86B 0.0 . . . . ?
C83B C82B C81B C86B 0.0 . . . . ?
C82B C81B C86B C85B 0.0 . . . . ?
C81B C86B C85B C84B 0.0 . . . . ?
C85B C84B C83B C82B 0.0 . . . . ?
C75B C80B C79B C78B 0.0 . . . . ?
C80B C75B C76B C77B 0.0 . . . . ?
C80B C79B C78B C77B 0.0 . . . . ?
C79B C78B C77B C76B 0.0 . . . . ?
C78B C77B C76B C75B 0.0 . . . . ?
C76B C75B C80B C79B 0.0 . . . . ?
C71B C72B C73B C74B 0.0 . . . . ?
C72B C71B C70B C69B 0.0 . . . . ?
C72B C73B C74B C69B 0.0 . . . . ?
C73B C74B C69B C70B 0.0 . . . . ?
C74B C69B C70B C71B 0.0 . . . . ?
C70B C71B C72B C73B 0.0 . . . . ?
C72A C73A C74A C69A 0.0 . . . . ?
C73A C72A C71A C70A 0.0 . . . . ?
C73A C74A C69A C70A 0.0 . . . . ?
C74A C69A C70A C71A 0.0 . . . . ?
C69A C70A C71A C72A 0.0 . . . . ?
C71A C72A C73A C74A 0.0 . . . . ?
