#------------------------------------------------------------------------------
#$Date: 2022-06-28 00:53:14 +0300 (Tue, 28 Jun 2022) $
#$Revision: 276294 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/02/7130289.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_7130289
loop_
_publ_author_name
'Sun, Xiaofei'
'Münzfeld, Luca'
'Jin, Da'
'Hauser, Adrian'
'Roesky, Peter W.'
_publ_section_title
;
 Silole and germole complexes of lanthanum and cerium
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC02810G
_journal_year                    2022
_chemical_formula_moiety         'C42 H60 K La O3 Si3, 1.5(C4 H8 O)'
_chemical_formula_sum            'C48 H72 K La O4.5 Si3'
_chemical_formula_weight         983.33
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-10-01
_audit_creation_method
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_audit_update_record
;
2022-05-17 deposited with the CCDC.	2022-06-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.727(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.4366(9)
_cell_length_b                   21.1309(11)
_cell_length_c                   15.9329(9)
_cell_measurement_reflns_used    50007
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.63
_cell_measurement_theta_min      1.65
_cell_volume                     4950.4(5)
_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)'
_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_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_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
_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_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             2056
_exptl_crystal_size_max          0.73
_exptl_crystal_size_mid          0.571
_exptl_crystal_size_min          0.466
_refine_diff_density_max         1.157
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.068
_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_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0305
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11376
_reflns_number_total             13702
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc02810g2.cif
_cod_data_source_block           lmmxf304a
_cod_original_formula_sum        'C48 H72 K La O4.50 Si3'
_cod_database_code               7130289
_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   0.638
_shelx_estimated_absorpt_t_min   0.512
_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)
;
_olex2_submission_special_instructions 'No special instructions were received'
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'
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 . . .
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'
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
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_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_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) . . . . ?
