# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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#######################################################################

data_cmk26
_database_code_depnum_ccdc_archive 'CCDC 1409845'
_audit_update_record             
;
2015-06-30 deposited with the CCDC.
2015-09-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C81 H141 K2 La2 N4 O13 Si4'
_chemical_formula_weight         1847.35

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'
N N 0.0061 0.0033 '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'
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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'

_cell_length_a                   20.3261(11)
_cell_length_b                   54.668(3)
_cell_length_c                   16.5827(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     18426.5(17)
_cell_formula_units_Z            8
_cell_measurement_temperature    88(2)
_cell_measurement_reflns_used    9461
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      28.20

_exptl_crystal_description       prism
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_method    not_measured
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_F_000             7736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.299
_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.077
_exptl_absorpt_coefficient_mu    1.114
_shelx_estimated_absorpt_T_min   0.732
_shelx_estimated_absorpt_T_max   0.919
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6462
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'Bruker SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      88(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            194473
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -68
_diffrn_reflns_limit_k_max       68
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.069
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             18865
_reflns_number_gt                16255
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2 2014.9-0, 2014'
_computing_cell_refinement       'Bruker SAINT 8.34a, 2013'
_computing_data_reduction        'Bruker SAINT 8.34a, 2013'
_computing_structure_solution    'Bruker SHELXTL 2013/1'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
A purple crystal of approximate dimensions 0.077 x 0.175 x 0.299 mm was mounted
on a glass fiber and transferred to a Bruker SMART APEX II diffractometer.
The APEX2 program package was used to determine the unit-cell parameters and
for data collection (60 sec/frame scan time for a sphere of diffraction data).
The raw frame data was processed using SAINT and SADABS to yield the reflection
data file.  Subsequent calculations were carried out using the SHELXTL program.
The diffraction symmetry was mmm and the systematic absences were consistent with
the orthorhombic space group Pccn that was later determined to be correct. The
structure was solved by direct methods and refined on F2 by full-matrix least-squares
techniques.  The analytical scattering factors for neutral atoms were used throughout
the analysis.  Hydrogen atoms were included using a riding model.  There was one
molecule of tetrahydrofuran and one-half molecule of benzene present per formula-unit.
The benzene was located about an inversion center.  Potassium atoms K(2) and K(3) were
located on two-fold rotation axes. At convergence, wR2 = 0.1305 and Goof = 1.211 for
933 variables refined against 18865 data (0.80Å), R1 = 0.0553 for those 16255 data
with I > 2.0sigma(I).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0335P)²+105.8975P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         18865
_refine_ls_number_parameters     933
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0553
_refine_ls_wR_factor_ref         0.1305
_refine_ls_wR_factor_gt          0.1258
_refine_ls_goodness_of_fit_ref   1.211
_refine_ls_restrained_S_all      1.211
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.42603(2) 0.62084(2) 0.70455(2) 0.01471(7) Uani 1 1 d . . . . .
La2 La 0.57961(2) 0.62222(2) 0.50491(2) 0.01405(7) Uani 1 1 d . . . . .
Si1 Si 0.24902(7) 0.59951(3) 0.59677(9) 0.0298(3) Uani 1 1 d . . . . .
Si2 Si 0.51262(7) 0.63836(3) 0.92343(8) 0.0214(3) Uani 1 1 d . . . . .
Si3 Si 0.48741(7) 0.64626(2) 0.29297(8) 0.0209(3) Uani 1 1 d . . . . .
Si4 Si 0.75224(6) 0.59311(2) 0.61508(8) 0.0175(3) Uani 1 1 d . . . . .
C1 C 0.3620(2) 0.57384(9) 0.6727(3) 0.0213(10) Uani 1 1 d . . . . .
H1A H 0.3717 0.5631 0.6254 0.026 Uiso 1 1 calc R U . . .
C2 C 0.3885(2) 0.57069(9) 0.7505(3) 0.0215(10) Uani 1 1 d . . . . .
H2A H 0.4198 0.5575 0.7667 0.026 Uiso 1 1 calc R U . . .
C3 C 0.3515(2) 0.58531(9) 0.8043(3) 0.0213(10) Uani 1 1 d . . . . .
H3A H 0.3531 0.5842 0.8645 0.026 Uiso 1 1 calc R U . . .
C4 C 0.3030(2) 0.59739(9) 0.7595(3) 0.0221(10) Uani 1 1 d . . . . .
H4A H 0.2648 0.6063 0.7834 0.026 Uiso 1 1 calc R U . . .
C5 C 0.3083(2) 0.59057(9) 0.6772(3) 0.0204(10) Uani 1 1 d . . . . .
C6 C 0.1979(4) 0.57377(15) 0.5640(5) 0.066(2) Uiso 1 1 d . . . . .
H6A H 0.1722 0.5677 0.6098 0.099 Uiso 1 1 calc R U . . .
H6B H 0.2262 0.5606 0.5434 0.099 Uiso 1 1 calc R U . . .
H6C H 0.1680 0.5792 0.5212 0.099 Uiso 1 1 calc R U . . .
C7 C 0.1893(3) 0.62285(12) 0.6403(4) 0.0448(15) Uani 1 1 d . . . . .
H7A H 0.2141 0.6364 0.6642 0.067 Uiso 1 1 calc R U . . .
H7B H 0.1623 0.6151 0.6819 0.067 Uiso 1 1 calc R U . . .
H7C H 0.1609 0.6291 0.5972 0.067 Uiso 1 1 calc R U . . .
C8 C 0.2865(3) 0.61349(13) 0.5048(4) 0.0439(16) Uani 1 1 d . . . . .
H8A H 0.3159 0.6269 0.5208 0.066 Uiso 1 1 calc R U . . .
H8B H 0.2516 0.6199 0.4700 0.066 Uiso 1 1 calc R U . . .
H8C H 0.3116 0.6010 0.4755 0.066 Uiso 1 1 calc R U . . .
C9 C 0.3809(2) 0.64426(8) 0.8545(3) 0.0201(10) Uani 1 1 d . . . . .
H9A H 0.3583 0.6355 0.8997 0.024 Uiso 1 1 calc R U . . .
C10 C 0.3482(2) 0.65743(9) 0.7935(3) 0.0243(10) Uani 1 1 d . . . . .
H10A H 0.2995 0.6597 0.7892 0.029 Uiso 1 1 calc R U . . .
C11 C 0.3959(3) 0.67142(9) 0.7520(3) 0.0230(10) Uani 1 1 d . . . . .
H11A H 0.3861 0.6851 0.7139 0.028 Uiso 1 1 calc R U . . .
C12 C 0.4578(2) 0.66671(8) 0.7872(3) 0.0201(10) Uani 1 1 d . . . . .
H12A H 0.4984 0.6766 0.7776 0.024 Uiso 1 1 calc R U . . .
C13 C 0.4492(2) 0.64948(8) 0.8521(3) 0.0203(10) Uani 1 1 d . . . . .
C14 C 0.5309(4) 0.66212(12) 1.0015(4) 0.0474(17) Uani 1 1 d . . . . .
H14A H 0.5644 0.6559 1.0387 0.071 Uiso 1 1 calc R U . . .
H14B H 0.4907 0.6659 1.0315 0.071 Uiso 1 1 calc R U . . .
H14C H 0.5473 0.6770 0.9751 0.071 Uiso 1 1 calc R U . . .
C15 C 0.4814(3) 0.61019(11) 0.9766(3) 0.0344(13) Uani 1 1 d . . . . .
H15A H 0.5123 0.6056 1.0194 0.052 Uiso 1 1 calc R U . . .
H15B H 0.4774 0.5967 0.9379 0.052 Uiso 1 1 calc R U . . .
H15C H 0.4382 0.6136 1.0004 0.052 Uiso 1 1 calc R U . . .
C16 C 0.5918(3) 0.63066(10) 0.8717(3) 0.0305(12) Uiso 1 1 d . . . . .
H16A H 0.6240 0.6251 0.9118 0.046 Uiso 1 1 calc R U . . .
H16B H 0.6088 0.6452 0.8441 0.046 Uiso 1 1 calc R U . . .
H16C H 0.5842 0.6176 0.8323 0.046 Uiso 1 1 calc R U . . .
C17 C 0.6218(2) 0.64774(9) 0.3576(3) 0.0216(10) Uani 1 1 d . . . . .
H17A H 0.6419 0.6396 0.3094 0.026 Uiso 1 1 calc R U . . .
C18 C 0.6574(2) 0.65930(9) 0.4192(3) 0.0248(11) Uani 1 1 d . . . . .
H18A H 0.7064 0.6607 0.4213 0.030 Uiso 1 1 calc R U . . .
C19 C 0.6129(2) 0.67328(9) 0.4665(3) 0.0225(10) Uani 1 1 d . . . . .
H19A H 0.6256 0.6861 0.5066 0.027 Uiso 1 1 calc R U . . .
C20 C 0.5499(2) 0.67020(8) 0.4330(3) 0.0194(10) Uani 1 1 d . . . . .
H20A H 0.5107 0.6804 0.4472 0.023 Uiso 1 1 calc R U . . .
C21 C 0.5535(2) 0.65439(8) 0.3648(3) 0.0186(9) Uani 1 1 d . . . . .
C22 C 0.5198(3) 0.62334(10) 0.2202(3) 0.0306(12) Uani 1 1 d . . . . .
H22A H 0.5568 0.6304 0.1903 0.046 Uiso 1 1 calc R U . . .
H22B H 0.4849 0.6187 0.1823 0.046 Uiso 1 1 calc R U . . .
H22C H 0.5348 0.6088 0.2495 0.046 Uiso 1 1 calc R U . . .
C23 C 0.4116(2) 0.63401(10) 0.3417(3) 0.0290(12) Uani 1 1 d . . . . .
H23A H 0.3904 0.6470 0.3732 0.044 Uiso 1 1 calc R U . . .
H23B H 0.4233 0.6204 0.3775 0.044 Uiso 1 1 calc R U . . .
H23C H 0.3811 0.6282 0.3001 0.044 Uiso 1 1 calc R U . . .
C24 C 0.4610(3) 0.67348(10) 0.2311(3) 0.0326(13) Uani 1 1 d . . . . .
H24A H 0.4503 0.6871 0.2671 0.049 Uiso 1 1 calc R U . . .
H24B H 0.4222 0.6692 0.1991 0.049 Uiso 1 1 calc R U . . .
H24C H 0.4969 0.6783 0.1950 0.049 Uiso 1 1 calc R U . . .
C25 C 0.6390(2) 0.57364(8) 0.5266(3) 0.0155(9) Uani 1 1 d . . . . .
H25A H 0.6265 0.5618 0.5701 0.019 Uiso 1 1 calc R U . . .
C26 C 0.6138(2) 0.57311(8) 0.4474(3) 0.0176(9) Uani 1 1 d . . . . .
H26A H 0.5816 0.5608 0.4265 0.021 Uiso 1 1 calc R U . . .
C27 C 0.6537(2) 0.58827(8) 0.3989(3) 0.0177(9) Uani 1 1 d . . . . .
H27A H 0.6535 0.5886 0.3386 0.021 Uiso 1 1 calc R U . . .
C28 C 0.7037(2) 0.59812(8) 0.4485(3) 0.0165(9) Uani 1 1 d . . . . .
H28A H 0.7436 0.6070 0.4285 0.020 Uiso 1 1 calc R U . . .
C29 C 0.6953(2) 0.58916(8) 0.5291(3) 0.0152(9) Uani 1 1 d . . . . .
C30 C 0.8326(3) 0.60450(12) 0.5750(4) 0.0363(13) Uani 1 1 d . . . . .
H30A H 0.8660 0.6037 0.6175 0.054 Uiso 1 1 calc R U . . .
H30B H 0.8276 0.6215 0.5571 0.054 Uiso 1 1 calc R U . . .
H30C H 0.8462 0.5943 0.5293 0.054 Uiso 1 1 calc R U . . .
C31 C 0.7658(2) 0.56265(9) 0.6656(3) 0.0232(10) Uani 1 1 d . . . . .
H31A H 0.7231 0.5554 0.6794 0.035 Uiso 1 1 calc R U . . .
H31B H 0.7916 0.5650 0.7149 0.035 Uiso 1 1 calc R U . . .
H31C H 0.7895 0.5517 0.6289 0.035 Uiso 1 1 calc R U . . .
C32 C 0.7249(3) 0.61414(10) 0.6971(3) 0.0310(12) Uani 1 1 d . . . . .
H32A H 0.6890 0.6065 0.7274 0.047 Uiso 1 1 calc R U . . .
H32B H 0.7095 0.6295 0.6734 0.047 Uiso 1 1 calc R U . . .
H32C H 0.7619 0.6174 0.7334 0.047 Uiso 1 1 calc R U . . .
C33 C 0.4599(2) 0.60889(9) 0.5476(3) 0.0175(9) Uani 1 1 d . . . . .
H33 H 0.4360 0.6005 0.5069 0.021 Uiso 1 1 calc R U . . .
C34 C 0.4547(2) 0.63532(9) 0.5569(3) 0.0187(9) Uani 1 1 d . . . . .
H34 H 0.4204 0.6442 0.5311 0.022 Uiso 1 1 calc R U . . .
C35 C 0.5030(2) 0.64771(8) 0.6063(3) 0.0183(9) Uani 1 1 d . . . . .
H35 H 0.5032 0.6651 0.6073 0.022 Uiso 1 1 calc R U . . .
C36 C 0.5509(2) 0.63468(8) 0.6544(3) 0.0185(9) Uani 1 1 d . . . . .
H36 H 0.5849 0.6432 0.6818 0.022 Uiso 1 1 calc R U . . .
C37 C 0.5459(2) 0.60811(8) 0.6597(3) 0.0166(9) Uani 1 1 d . . . . .
H37 H 0.5700 0.5992 0.6990 0.020 Uiso 1 1 calc R U . . .
C38 C 0.5029(2) 0.59571(8) 0.6027(3) 0.0161(9) Uani 1 1 d . . . . .
H38 H 0.5028 0.5783 0.6014 0.019 Uiso 1 1 calc R U . . .
K1 K 0.10647(5) 0.51292(2) 0.65199(6) 0.01566(19) Uani 1 1 d . . . . .
K2 K 0.7500 0.7500 0.19463(9) 0.0211(3) Uani 1 2 d S T P . .
K3 K 0.2500 0.7500 1.01046(8) 0.0185(3) Uani 1 2 d S T P . .
O1 O 0.01137(16) 0.48385(6) 0.7313(2) 0.0219(7) Uani 1 1 d . . . . .
O2 O 0.13520(17) 0.46383(6) 0.6890(2) 0.0239(7) Uani 1 1 d . . . . .
O3 O 0.02469(17) 0.53862(6) 0.5437(2) 0.0260(8) Uani 1 1 d . . . . .
O4 O 0.12855(18) 0.51068(6) 0.4807(2) 0.0243(7) Uani 1 1 d . . . . .
O5 O 0.11229(16) 0.54673(6) 0.7844(2) 0.0247(8) Uani 1 1 d . . . . .
O6 O 0.22515(16) 0.52791(6) 0.7089(2) 0.0257(8) Uani 1 1 d . . . . .
O7 O 0.66589(19) 0.78063(7) 0.2886(2) 0.0336(9) Uani 1 1 d . . . . .
O8 O 0.63020(18) 0.73220(7) 0.2589(2) 0.0302(8) Uani 1 1 d . . . . .
O9 O 0.7469(3) 0.77597(8) 0.0478(2) 0.0479(12) Uani 1 1 d . . . . .
O10 O 0.33919(18) 0.77694(6) 0.9134(2) 0.0295(8) Uani 1 1 d . . . . .
O11 O 0.36572(18) 0.72815(6) 0.9493(2) 0.0258(8) Uani 1 1 d . . . . .
O12 O 0.2618(2) 0.77519(8) 1.1591(2) 0.0406(10) Uani 1 1 d . . . . .
N1 N -0.01624(19) 0.53743(7) 0.7132(3) 0.0222(9) Uani 1 1 d . . . . .
N2 N 0.22817(19) 0.48791(7) 0.5881(2) 0.0220(9) Uani 1 1 d . . . . .
N3 N 0.7739(2) 0.80345(8) 0.1952(3) 0.0337(11) Uani 1 1 d . . . . .
N4 N 0.2402(2) 0.80324(8) 1.0102(3) 0.0318(11) Uani 1 1 d . . . . .
C39 C -0.0638(2) 0.51781(10) 0.7309(4) 0.0301(12) Uani 1 1 d . . . . .
H39A H -0.0810 0.5112 0.6794 0.036 Uiso 1 1 calc R U . . .
H39B H -0.1013 0.5248 0.7611 0.036 Uiso 1 1 calc R U . . .
C40 C -0.0348(2) 0.49707(10) 0.7793(3) 0.0290(12) Uani 1 1 d . . . . .
H40A H -0.0125 0.5037 0.8277 0.035 Uiso 1 1 calc R U . . .
H40B H -0.0703 0.4859 0.7973 0.035 Uiso 1 1 calc R U . . .
C41 C 0.0445(3) 0.46586(10) 0.7788(3) 0.0262(11) Uani 1 1 d . . . . .
H41A H 0.0118 0.4560 0.8087 0.031 Uiso 1 1 calc R U . . .
H41B H 0.0735 0.4740 0.8185 0.031 Uiso 1 1 calc R U . . .
C42 C 0.0846(2) 0.44958(9) 0.7254(3) 0.0241(11) Uani 1 1 d . . . . .
H42A H 0.1043 0.4362 0.7576 0.029 Uiso 1 1 calc R U . . .
H42B H 0.0563 0.4422 0.6833 0.029 Uiso 1 1 calc R U . . .
C43 C 0.1762(3) 0.44973(9) 0.6369(3) 0.0278(11) Uani 1 1 d . . . . .
H43A H 0.1538 0.4470 0.5846 0.033 Uiso 1 1 calc R U . . .
H43B H 0.1855 0.4336 0.6615 0.033 Uiso 1 1 calc R U . . .
C44 C 0.2394(2) 0.46365(9) 0.6241(3) 0.0275(11) Uani 1 1 d . . . . .
H44A H 0.2620 0.4657 0.6766 0.033 Uiso 1 1 calc R U . . .
H44B H 0.2686 0.4540 0.5884 0.033 Uiso 1 1 calc R U . . .
C45 C -0.0412(3) 0.55413(10) 0.6512(3) 0.0293(12) Uani 1 1 d . . . . .
H45A H -0.0140 0.5692 0.6517 0.035 Uiso 1 1 calc R U . . .
H45B H -0.0867 0.5589 0.6656 0.035 Uiso 1 1 calc R U . . .
C46 C -0.0413(3) 0.54374(11) 0.5665(4) 0.0334(13) Uani 1 1 d . . . . .
H46A H -0.0679 0.5286 0.5648 0.040 Uiso 1 1 calc R U . . .
H46B H -0.0610 0.5557 0.5286 0.040 Uiso 1 1 calc R U . . .
C47 C 0.0292(3) 0.53268(10) 0.4601(3) 0.0311(12) Uani 1 1 d . . . . .
H47A H 0.0079 0.5456 0.4274 0.037 Uiso 1 1 calc R U . . .
H47B H 0.0065 0.5170 0.4494 0.037 Uiso 1 1 calc R U . . .
C48 C 0.1000(3) 0.53062(9) 0.4378(3) 0.0296(12) Uani 1 1 d . . . . .
H48A H 0.1043 0.5279 0.3790 0.035 Uiso 1 1 calc R U . . .
H48B H 0.1233 0.5460 0.4516 0.035 Uiso 1 1 calc R U . . .
C49 C 0.1949(3) 0.50645(10) 0.4557(3) 0.0295(12) Uani 1 1 d . . . . .
H49A H 0.2218 0.5211 0.4670 0.035 Uiso 1 1 calc R U . . .
H49B H 0.1961 0.5034 0.3969 0.035 Uiso 1 1 calc R U . . .
C50 C 0.2232(3) 0.48478(10) 0.4998(3) 0.0293(12) Uani 1 1 d . . . . .
H50A H 0.1954 0.4703 0.4885 0.035 Uiso 1 1 calc R U . . .
H50B H 0.2676 0.4814 0.4781 0.035 Uiso 1 1 calc R U . . .
C51 C -0.0038(2) 0.55170(9) 0.7868(3) 0.0257(11) Uani 1 1 d . . . . .
H51A H -0.0056 0.5406 0.8338 0.031 Uiso 1 1 calc R U . . .
H51B H -0.0393 0.5639 0.7932 0.031 Uiso 1 1 calc R U . . .
C52 C 0.0614(2) 0.56473(9) 0.7870(3) 0.0260(11) Uani 1 1 d . . . . .
H52A H 0.0647 0.5757 0.7395 0.031 Uiso 1 1 calc R U . . .
H52B H 0.0657 0.5748 0.8363 0.031 Uiso 1 1 calc R U . . .
C53 C 0.1752(3) 0.55785(11) 0.7937(4) 0.0369(14) Uani 1 1 d . . . . .
H53A H 0.1780 0.5661 0.8467 0.044 Uiso 1 1 calc R U . . .
H53B H 0.1821 0.5702 0.7510 0.044 Uiso 1 1 calc R U . . .
C54 C 0.2266(3) 0.53830(11) 0.7877(4) 0.0343(13) Uani 1 1 d . . . . .
H54A H 0.2706 0.5454 0.7984 0.041 Uiso 1 1 calc R U . . .
H54B H 0.2181 0.5254 0.8285 0.041 Uiso 1 1 calc R U . . .
C55 C 0.2816(2) 0.51310(10) 0.6953(3) 0.0279(11) Uani 1 1 d . . . . .
H55A H 0.2806 0.4988 0.7318 0.033 Uiso 1 1 calc R U . . .
H55B H 0.3219 0.5226 0.7072 0.033 Uiso 1 1 calc R U . . .
C56 C 0.2829(2) 0.50458(10) 0.6088(3) 0.0276(11) Uani 1 1 d . . . . .
H56A H 0.2810 0.5191 0.5730 0.033 Uiso 1 1 calc R U . . .
H56B H 0.3252 0.4961 0.5985 0.033 Uiso 1 1 calc R U . . .
C57 C 0.7371(3) 0.81466(10) 0.2620(4) 0.0429(15) Uani 1 1 d . . . . .
H57A H 0.7369 0.8326 0.2545 0.051 Uiso 1 1 calc R U . . .
H57B H 0.7603 0.8111 0.3132 0.051 Uiso 1 1 calc R U . . .
C58 C 0.6670(3) 0.80583(11) 0.2689(5) 0.0471(17) Uani 1 1 d . . . . .
H58A H 0.6439 0.8153 0.3113 0.057 Uiso 1 1 calc R U . . .
H58B H 0.6438 0.8085 0.2172 0.057 Uiso 1 1 calc R U . . .
C59 C 0.6008(3) 0.77195(12) 0.3020(5) 0.0486(17) Uani 1 1 d . . . . .
H59A H 0.5740 0.7746 0.2530 0.058 Uiso 1 1 calc R U . . .
H59B H 0.5805 0.7813 0.3467 0.058 Uiso 1 1 calc R U . . .
C60 C 0.6011(3) 0.74567(12) 0.3223(4) 0.0431(15) Uani 1 1 d . . . . .
H60A H 0.6262 0.7430 0.3727 0.052 Uiso 1 1 calc R U . . .
H60B H 0.5555 0.7400 0.3311 0.052 Uiso 1 1 calc R U . . .
C61 C 0.6248(3) 0.70653(10) 0.2744(4) 0.0392(14) Uani 1 1 d . . . . .
H61A H 0.5779 0.7020 0.2804 0.047 Uiso 1 1 calc R U . . .
H61B H 0.6478 0.7024 0.3253 0.047 Uiso 1 1 calc R U . . .
C62 C 0.7529(4) 0.81418(11) 0.1187(4) 0.0479(17) Uani 1 1 d . . . . .
H62A H 0.7702 0.8311 0.1150 0.058 Uiso 1 1 calc R U . . .
H62B H 0.7043 0.8151 0.1179 0.058 Uiso 1 1 calc R U . . .
C63 C 0.7757(4) 0.79992(12) 0.0457(4) 0.0509(18) Uani 1 1 d . . . . .
H63A H 0.7623 0.8085 -0.0042 0.061 Uiso 1 1 calc R U . . .
H63B H 0.8243 0.7986 0.0460 0.061 Uiso 1 1 calc R U . . .
C64 C 0.7664(5) 0.76226(14) -0.0195(4) 0.075(3) Uani 1 1 d . . . . .
H64A H 0.8147 0.7601 -0.0187 0.090 Uiso 1 1 calc R U . . .
H64B H 0.7546 0.7712 -0.0694 0.090 Uiso 1 1 calc R U . . .
C65 C 0.8452(3) 0.80742(11) 0.2057(4) 0.0435(16) Uani 1 1 d . . . . .
H65A H 0.8531 0.8251 0.2143 0.052 Uiso 1 1 calc R U . . .
H65B H 0.8679 0.8027 0.1552 0.052 Uiso 1 1 calc R U . . .
C66 C 0.2749(3) 0.81300(10) 0.9397(4) 0.0431(15) Uani 1 1 d . . . . .
H66A H 0.2782 0.8310 0.9452 0.052 Uiso 1 1 calc R U . . .
H66B H 0.2486 0.8095 0.8909 0.052 Uiso 1 1 calc R U . . .
C67 C 0.3434(3) 0.80266(10) 0.9281(5) 0.0463(16) Uani 1 1 d . . . . .
H67A H 0.3651 0.8108 0.8819 0.056 Uiso 1 1 calc R U . . .
H67B H 0.3702 0.8057 0.9769 0.056 Uiso 1 1 calc R U . . .
C68 C 0.4032(3) 0.76682(11) 0.9022(4) 0.0393(14) Uani 1 1 d . . . . .
H68A H 0.4297 0.7692 0.9518 0.047 Uiso 1 1 calc R U . . .
H68B H 0.4257 0.7753 0.8573 0.047 Uiso 1 1 calc R U . . .
C69 C 0.3978(3) 0.74008(10) 0.8838(4) 0.0339(13) Uani 1 1 d . . . . .
H69A H 0.3722 0.7377 0.8336 0.041 Uiso 1 1 calc R U . . .
H69B H 0.4422 0.7330 0.8758 0.041 Uiso 1 1 calc R U . . .
C70 C 0.3682(3) 0.70220(10) 0.9398(4) 0.0377(14) Uani 1 1 d . . . . .
H70A H 0.4145 0.6966 0.9409 0.045 Uiso 1 1 calc R U . . .
H70B H 0.3490 0.6976 0.8871 0.045 Uiso 1 1 calc R U . . .
C71 C 0.2699(3) 0.81252(11) 1.0849(4) 0.0442(16) Uani 1 1 d . . . . .
H71A H 0.2615 0.8303 1.0883 0.053 Uiso 1 1 calc R U . . .
H71B H 0.3181 0.8102 1.0817 0.053 Uiso 1 1 calc R U . . .
C72 C 0.2457(3) 0.80086(11) 1.1601(4) 0.0449(16) Uani 1 1 d . . . . .
H72A H 0.2664 0.8088 1.2074 0.054 Uiso 1 1 calc R U . . .
H72B H 0.1975 0.8030 1.1643 0.054 Uiso 1 1 calc R U . . .
C73 C 0.2382(4) 0.76317(14) 1.2285(4) 0.056(2) Uani 1 1 d . . . . .
H73A H 0.1895 0.7636 1.2291 0.068 Uiso 1 1 calc R U . . .
H73B H 0.2544 0.7716 1.2774 0.068 Uiso 1 1 calc R U . . .
C74 C 0.1699(3) 0.80987(10) 1.0071(4) 0.0378(14) Uani 1 1 d . . . . .
H74A H 0.1663 0.8278 1.0010 0.045 Uiso 1 1 calc R U . . .
H74B H 0.1492 0.8054 1.0591 0.045 Uiso 1 1 calc R U . . .
C75 C -0.0600(3) 0.48824(11) 1.0066(3) 0.0340(13) Uani 1 1 d . . . . .
H75 H -0.1014 0.4803 1.0108 0.041 Uiso 1 1 calc R U . . .
C76 C -0.0034(3) 0.47459(10) 0.9977(3) 0.0331(13) Uani 1 1 d . . . . .
H76 H -0.0055 0.4572 0.9965 0.040 Uiso 1 1 calc R U . . .
C77 C 0.0569(3) 0.48646(10) 0.9906(3) 0.0320(12) Uani 1 1 d . . . . .
H77 H 0.0960 0.4772 0.9838 0.038 Uiso 1 1 calc R U . . .
O13 O 0.5370(4) 0.74550(15) 1.0324(5) 0.104(2) Uiso 1 1 d . . . . .
C78 C 0.5410(5) 0.77012(18) 1.0663(6) 0.083(3) Uiso 1 1 d . . . . .
H78A H 0.5433 0.7824 1.0223 0.100 Uiso 1 1 calc R U . . .
H78B H 0.5811 0.7717 1.0997 0.100 Uiso 1 1 calc R U . . .
C79 C 0.4807(6) 0.7745(2) 1.1171(7) 0.097(3) Uiso 1 1 d . . . . .
H79A H 0.4461 0.7832 1.0863 0.117 Uiso 1 1 calc R U . . .
H79B H 0.4914 0.7840 1.1663 0.117 Uiso 1 1 calc R U . . .
C80 C 0.4580(6) 0.7463(2) 1.1395(7) 0.105(4) Uiso 1 1 d . . . . .
H80A H 0.4645 0.7429 1.1976 0.126 Uiso 1 1 calc R U . . .
H80B H 0.4112 0.7435 1.1257 0.126 Uiso 1 1 calc R U . . .
C81 C 0.5006(4) 0.73117(16) 1.0907(5) 0.067(2) Uiso 1 1 d . . . . .
H81A H 0.4738 0.7188 1.0619 0.081 Uiso 1 1 calc R U . . .
H81B H 0.5319 0.7224 1.1261 0.081 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
La1 Cnt1 2.692 . ?
La1 Cnt2 2.681 . ?
La2 Cnt3 2.687 . ?
La2 Cnt4 2.709 . ?
La1 C34 2.639(4) . ?
La1 C37 2.641(5) . ?
La1 C38 2.680(4) . ?
La1 C35 2.694(5) . ?
La1 C33 2.770(4) . ?
La1 C36 2.777(5) . ?
La1 C1 2.929(5) . ?
La1 C12 2.929(5) . ?
La1 C11 2.939(5) . ?
La1 C13 2.943(5) . ?
La1 C9 2.944(5) . ?
La1 C5 2.945(5) . ?
La1 C10 2.946(5) . ?
La1 C2 2.946(5) . ?
La1 C4 2.954(5) . ?
La1 C3 2.967(5) . ?
La2 C36 2.635(5) . ?
La2 C33 2.637(5) . ?
La2 C38 2.676(4) . ?
La2 C35 2.683(4) . ?
La2 C37 2.766(4) . ?
La2 C34 2.776(5) . ?
La2 C26 2.932(4) . ?
La2 C18 2.937(5) . ?
La2 C25 2.939(4) . ?
La2 C19 2.942(5) . ?
La2 C17 2.942(5) . ?
La2 C20 2.944(4) . ?
La2 C21 2.962(4) . ?
La2 C27 2.967(4) . ?
La2 C29 2.992(4) . ?
La2 C28 2.996(4) . ?
Si1 C6 1.832(8) . ?
Si1 C5 1.862(5) . ?
Si1 C8 1.868(6) . ?
Si1 C7 1.903(6) . ?
Si2 C13 1.852(5) . ?
Si2 C14 1.871(6) . ?
Si2 C16 1.872(6) . ?
Si2 C15 1.885(6) . ?
Si3 C21 1.850(5) . ?
Si3 C22 1.860(5) . ?
Si3 C23 1.865(5) . ?
Si3 C24 1.885(5) . ?
Si4 C29 1.850(5) . ?
Si4 C32 1.865(5) . ?
Si4 C30 1.870(6) . ?
Si4 C31 1.884(5) . ?
C1 C2 1.409(7) . ?
C1 C5 1.426(7) . ?
C2 C3 1.415(7) . ?
C3 C4 1.400(7) . ?
C4 C5 1.420(7) . ?
C9 C10 1.409(7) . ?
C9 C13 1.419(7) . ?
C10 C11 1.413(7) . ?
C11 C12 1.410(7) . ?
C12 C13 1.441(7) . ?
C17 C18 1.402(7) . ?
C17 C21 1.441(7) . ?
C18 C19 1.420(7) . ?
C19 C20 1.406(7) . ?
C20 C21 1.426(6) . ?
C25 C26 1.411(6) . ?
C25 C29 1.425(6) . ?
C26 C27 1.411(7) . ?
C27 C28 1.415(6) . ?
C28 C29 1.433(6) . ?
C33 C38 1.454(6) . ?
C33 C34 1.457(6) . ?
C34 C35 1.448(7) . ?
C35 C36 1.446(6) . ?
C36 C37 1.459(6) . ?
C37 C38 1.456(6) . ?
K1 O6 2.717(3) . ?
K1 O2 2.814(3) . ?
K1 O3 2.822(3) . ?
K1 O1 2.827(3) . ?
K1 O5 2.873(4) . ?
K1 O4 2.878(3) . ?
K1 N1 3.008(4) . ?
K1 N2 3.019(4) . ?
K2 O9 2.819(4) . ?
K2 O9 2.819(4) 2_665 ?
K2 O8 2.831(4) . ?
K2 O8 2.831(4) 2_665 ?
K2 O7 2.855(4) 2_665 ?
K2 O7 2.855(4) . ?
K2 N3 2.962(4) 2_665 ?
K2 N3 2.962(4) . ?
K3 O11 2.826(3) . ?
K3 O11 2.827(3) 2_565 ?
K3 O12 2.833(4) 2_565 ?
K3 O12 2.833(4) . ?
K3 O10 2.836(4) . ?
K3 O10 2.837(4) 2_565 ?
K3 N4 2.917(4) . ?
K3 N4 2.917(4) 2_565 ?
O1 C40 1.427(6) . ?
O1 C41 1.428(6) . ?
O2 C42 1.424(6) . ?
O2 C43 1.426(6) . ?
O3 C46 1.422(7) . ?
O3 C47 1.426(6) . ?
O4 C48 1.424(6) . ?
O4 C49 1.430(6) . ?
O5 C53 1.423(6) . ?
O5 C52 1.428(6) . ?
O6 C55 1.423(6) . ?
O6 C54 1.425(6) . ?
O7 C58 1.416(7) . ?
O7 C59 1.423(7) . ?
O8 C60 1.412(7) . ?
O8 C61 1.431(7) . ?
O9 C64 1.402(9) . ?
O9 C63 1.436(7) . ?
O10 C68 1.426(7) . ?
O10 C67 1.430(7) . ?
O11 C69 1.425(6) . ?
O11 C70 1.428(6) . ?
O12 C73 1.409(8) . ?
O12 C72 1.441(7) . ?
N1 C45 1.465(7) . ?
N1 C51 1.470(6) . ?
N1 C39 1.473(6) . ?
N2 C44 1.472(6) . ?
N2 C50 1.477(7) . ?
N2 C56 1.479(6) . ?
N3 C62 1.462(7) . ?
N3 C57 1.469(8) . ?
N3 C65 1.476(8) . ?
N4 C66 1.466(8) . ?
N4 C71 1.468(7) . ?
N4 C74 1.475(7) . ?
C39 C40 1.509(8) . ?
C41 C42 1.497(7) . ?
C43 C44 1.508(7) . ?
C45 C46 1.516(8) . ?
C47 C48 1.490(8) . ?
C49 C50 1.506(8) . ?
C51 C52 1.504(7) . ?
C53 C54 1.499(7) . ?
C55 C56 1.508(8) . ?
C57 C58 1.509(9) . ?
C59 C60 1.475(9) . ?
C61 C65 1.501(8) 2_665 ?
C62 C63 1.512(10) . ?
C64 C64 1.496(14) 2_665 ?
C65 C61 1.501(8) 2_665 ?
C66 C67 1.515(9) . ?
C68 C69 1.497(8) . ?
C70 C74 1.511(8) 2_565 ?
C71 C72 1.484(10) . ?
C73 C73 1.517(14) 2_565 ?
C74 C70 1.510(8) 2_565 ?
C75 C76 1.379(8) . ?
C75 C77 1.385(8) 5_567 ?
C76 C77 1.391(8) . ?
C77 C75 1.385(8) 5_567 ?
O13 C81 1.447(11) . ?
O13 C78 1.460(12) . ?
C78 C79 1.508(14) . ?
C79 C80 1.651(15) . ?
C80 C81 1.446(13) . ?

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



Cnt1 La1 Cnt2 111.5 . . ?
Cnt1 La1 Cnt5 125.1 . . ?
Cnt2 La1 Cnt5 123.4 . . ?
Cnt3 La1 Cnt4 112.6 . . ?
Cnt3 La1 Cnt5 123.0 . . ?
Cnt4 La1 Cnt5 124.5 . . ?
Cnt1 La1 C33 98.1 . . ?
Cnt1 La1 C34 121.8 . . ?
Cnt1 La1 C35 152.1 . . ?
Cnt1 La1 C36 146.5 . . ?
Cnt1 La1 C37 115.5 . . ?
Cnt1 La1 C38 95.1 . . ?
Cnt2 La1 C33 144.6 . . ?
Cnt2 La1 C35 113.5 . . ?
Cnt2 La1 C35 93.5 . . ?
Cnt2 La1 C36 97.0 . . ?
Cnt2 La1 C37 121.1 . . ?
Cnt2 La1 C38 151.2 . . ?
Cnt3 La2 C33 120.9 . . ?
Cnt3 La2 C34 96.7 . . ?
Cnt3 La2 C35 92.9 . . ?
Cnt3 La2 C36 113.0 . . ?
Cnt3 La2 C37 144.1 . . ?
Cnt3 La2 C38 151.0 . . ?
Cnt4 La2 C33 114.3 . . ?
Cnt4 La2 C34 145.3 . . ?
Cnt4 La2 C35 152.2 . . ?
Cnt4 La2 C36 122.2 . . ?
Cnt4 La2 C37 97.8 . . ?
Cnt4 La2 C38 94.2 . . ?
C34 La1 C37 67.29(14) . . ?
C34 La1 C38 55.95(14) . . ?
C37 La1 C38 31.74(14) . . ?
C34 La1 C35 31.50(14) . . ?
C37 La1 C35 55.77(13) . . ?
C38 La1 C35 63.90(13) . . ?
C34 La1 C33 31.13(14) . . ?
C37 La1 C33 56.21(14) . . ?
C38 La1 C33 30.90(13) . . ?
C35 La1 C33 54.29(14) . . ?
C34 La1 C36 55.84(14) . . ?
C37 La1 C36 31.10(13) . . ?
C38 La1 C36 54.40(14) . . ?
C35 La1 C36 30.61(13) . . ?
C33 La1 C36 63.61(14) . . ?
C34 La1 C1 101.16(14) . . ?
C37 La1 C1 97.35(14) . . ?
C38 La1 C1 72.26(14) . . ?
C35 La1 C1 128.85(14) . . ?
C33 La1 C1 74.56(14) . . ?
C36 La1 C1 126.24(14) . . ?
C34 La1 C12 97.40(14) . . ?
C37 La1 C12 98.88(14) . . ?
C38 La1 C12 127.26(14) . . ?
C35 La1 C12 71.83(13) . . ?
C33 La1 C12 125.92(13) . . ?
C36 La1 C12 72.89(14) . . ?
C1 La1 C12 158.97(13) . . ?
C34 La1 C11 90.72(14) . . ?
C37 La1 C11 121.04(14) . . ?
C38 La1 C11 140.59(14) . . ?
C35 La1 C11 76.71(14) . . ?
C33 La1 C11 121.69(14) . . ?
C36 La1 C11 90.84(14) . . ?
C1 La1 C11 141.36(14) . . ?
C12 La1 C11 27.79(14) . . ?
C34 La1 C13 125.23(14) . . ?
C37 La1 C13 103.10(14) . . ?
C38 La1 C13 134.71(13) . . ?
C35 La1 C13 96.86(14) . . ?
C33 La1 C13 150.09(14) . . ?
C36 La1 C13 87.58(14) . . ?
C1 La1 C13 133.48(14) . . ?
C12 La1 C13 28.41(13) . . ?
C11 La1 C13 46.39(13) . . ?
C34 La1 C9 136.26(14) . . ?
C37 La1 C9 129.82(14) . . ?
C38 La1 C9 159.60(13) . . ?
C35 La1 C9 117.05(13) . . ?
C33 La1 C9 166.83(13) . . ?
C36 La1 C9 114.83(14) . . ?
C1 La1 C9 113.30(13) . . ?
C12 La1 C9 45.68(13) . . ?
C11 La1 C9 45.55(13) . . ?
C13 La1 C9 27.90(13) . . ?
C34 La1 C5 101.81(14) . . ?
C37 La1 C5 123.93(14) . . ?
C38 La1 C5 95.06(13) . . ?
C35 La1 C5 133.25(14) . . ?
C33 La1 C5 85.67(13) . . ?
C36 La1 C5 148.19(13) . . ?
C1 La1 C5 28.10(13) . . ?
C12 La1 C5 137.07(14) . . ?
C11 La1 C5 113.62(14) . . ?
C13 La1 C5 123.88(13) . . ?
C9 La1 C5 96.96(13) . . ?
C34 La1 C10 112.30(14) . . ?
C37 La1 C10 144.63(14) . . ?
C38 La1 C10 167.60(14) . . ?
C35 La1 C10 104.14(14) . . ?
C33 La1 C10 139.80(14) . . ?
C36 La1 C10 117.14(14) . . ?
C1 La1 C10 116.59(14) . . ?
C12 La1 C10 45.80(14) . . ?
C11 La1 C10 27.78(14) . . ?
C13 La1 C10 46.26(13) . . ?
C9 La1 C10 27.68(13) . . ?
C5 La1 C10 91.29(14) . . ?
C34 La1 C2 125.18(14) . . ?
C37 La1 C2 93.82(13) . . ?
C38 La1 C2 80.61(14) . . ?
C35 La1 C2 144.50(14) . . ?
C33 La1 C2 95.04(14) . . ?
C36 La1 C2 124.59(13) . . ?
C1 La1 C2 27.75(13) . . ?
C12 La1 C2 137.12(13) . . ?
C11 La1 C2 138.78(14) . . ?
C13 La1 C2 108.76(14) . . ?
C9 La1 C2 96.05(13) . . ?
C5 La1 C2 46.08(13) . . ?
C10 La1 C2 111.31(14) . . ?
C34 La1 C4 127.11(14) . . ?
C37 La1 C4 138.89(14) . . ?
C38 La1 C4 117.73(14) . . ?
C35 La1 C4 156.18(14) . . ?
C33 La1 C4 113.45(14) . . ?
C36 La1 C4 169.93(13) . . ?
C1 La1 C4 45.48(13) . . ?
C12 La1 C4 114.42(14) . . ?
C11 La1 C4 98.58(14) . . ?
C13 La1 C4 96.31(14) . . ?
C9 La1 C4 70.37(14) . . ?
C5 La1 C4 27.86(13) . . ?
C10 La1 C4 71.68(14) . . ?
C2 La1 C4 45.34(13) . . ?
C34 La1 C3 145.74(14) . . ?
C37 La1 C3 117.10(14) . . ?
C38 La1 C3 108.26(14) . . ?
C35 La1 C3 172.07(14) . . ?
C33 La1 C3 119.76(14) . . ?
C36 La1 C3 144.30(13) . . ?
C1 La1 C3 45.54(13) . . ?
C12 La1 C3 114.32(13) . . ?
C11 La1 C3 111.10(14) . . ?
C13 La1 C3 88.07(13) . . ?
C9 La1 C3 69.78(13) . . ?
C5 La1 C3 45.84(13) . . ?
C10 La1 C3 83.76(14) . . ?
C2 La1 C3 27.68(13) . . ?
C4 La1 C3 27.35(13) . . ?
C36 La2 C33 67.35(14) . . ?
C36 La2 C38 56.04(14) . . ?
C33 La2 C38 31.76(13) . . ?
C36 La2 C35 31.54(14) . . ?
C33 La2 C35 55.91(14) . . ?
C38 La2 C35 64.09(14) . . ?
C36 La2 C37 31.22(13) . . ?
C33 La2 C37 56.31(14) . . ?
C38 La2 C37 30.98(13) . . ?
C35 La2 C37 54.50(13) . . ?
C36 La2 C34 55.89(14) . . ?
C33 La2 C34 31.09(14) . . ?
C38 La2 C34 54.43(13) . . ?
C35 La2 C34 30.71(14) . . ?
C37 La2 C34 63.73(13) . . ?
C36 La2 C26 126.51(13) . . ?
C33 La2 C26 93.03(14) . . ?
C38 La2 C26 80.76(13) . . ?
C35 La2 C26 144.79(14) . . ?
C37 La2 C26 96.04(13) . . ?
C34 La2 C26 123.62(14) . . ?
C36 La2 C18 113.31(15) . . ?
C33 La2 C18 144.81(14) . . ?
C38 La2 C18 168.68(14) . . ?
C35 La2 C18 104.91(14) . . ?
C37 La2 C18 140.78(14) . . ?
C34 La2 C18 117.68(14) . . ?
C26 La2 C18 110.30(14) . . ?
C36 La2 C25 102.07(13) . . ?
C33 La2 C25 95.52(13) . . ?
C38 La2 C25 71.08(13) . . ?
C35 La2 C25 129.11(13) . . ?
C37 La2 C25 74.69(13) . . ?
C34 La2 C25 124.79(13) . . ?
C26 La2 C25 27.81(12) . . ?
C18 La2 C25 117.52(13) . . ?
C36 La2 C19 90.53(14) . . ?
C33 La2 C19 122.18(14) . . ?
C38 La2 C19 141.17(14) . . ?
C35 La2 C19 77.08(14) . . ?
C37 La2 C19 121.50(14) . . ?
C34 La2 C19 91.89(14) . . ?
C26 La2 C19 138.05(14) . . ?
C18 La2 C19 27.96(14) . . ?
C25 La2 C19 142.14(13) . . ?
C36 La2 C17 136.30(14) . . ?
C33 La2 C17 128.56(14) . . ?
C38 La2 C17 158.44(14) . . ?
C35 La2 C17 116.35(14) . . ?
C37 La2 C17 167.21(14) . . ?
C34 La2 C17 113.73(13) . . ?
C26 La2 C17 95.44(13) . . ?
C18 La2 C17 27.59(14) . . ?
C25 La2 C17 114.24(13) . . ?
C19 La2 C17 45.81(14) . . ?
C36 La2 C20 96.03(14) . . ?
C33 La2 C20 99.53(14) . . ?
C38 La2 C20 127.46(13) . . ?
C35 La2 C20 70.85(13) . . ?
C37 La2 C20 124.99(13) . . ?
C34 La2 C20 73.03(13) . . ?
C26 La2 C20 137.10(13) . . ?
C18 La2 C20 45.54(13) . . ?
C25 La2 C20 159.88(13) . . ?
C19 La2 C20 27.63(14) . . ?
C17 La2 C20 45.65(13) . . ?
C36 La2 C21 123.00(13) . . ?
C33 La2 C21 102.08(14) . . ?
C38 La2 C21 133.81(13) . . ?
C35 La2 C21 94.55(13) . . ?
C37 La2 C21 148.11(13) . . ?
C34 La2 C21 85.78(13) . . ?
C26 La2 C21 109.31(13) . . ?
C18 La2 C21 46.14(14) . . ?
C25 La2 C21 134.93(13) . . ?
C19 La2 C21 46.21(13) . . ?
C17 La2 C21 28.25(13) . . ?
C20 La2 C21 27.94(13) . . ?
C36 La2 C27 146.21(13) . . ?
C33 La2 C27 117.05(14) . . ?
C38 La2 C27 108.43(13) . . ?
C35 La2 C27 172.36(14) . . ?
C37 La2 C27 120.06(13) . . ?
C34 La2 C27 144.07(13) . . ?
C26 La2 C27 27.67(13) . . ?
C18 La2 C27 82.63(14) . . ?
C25 La2 C27 45.49(13) . . ?
C19 La2 C27 110.39(13) . . ?
C17 La2 C27 69.91(13) . . ?
C20 La2 C27 114.94(13) . . ?
C21 La2 C27 89.87(13) . . ?
C36 La2 C29 101.75(13) . . ?
C33 La2 C29 121.47(13) . . ?
C38 La2 C29 92.85(13) . . ?
C35 La2 C29 133.29(13) . . ?
C37 La2 C29 84.36(13) . . ?
C34 La2 C29 146.41(13) . . ?
C26 La2 C29 45.96(12) . . ?
C18 La2 C29 93.38(13) . . ?
C25 La2 C29 27.79(12) . . ?
C19 La2 C29 114.92(13) . . ?
C17 La2 C29 99.71(13) . . ?
C20 La2 C29 138.91(13) . . ?
C21 La2 C29 127.20(13) . . ?
C27 La2 C29 45.80(12) . . ?
C36 La2 C28 126.39(13) . . ?
C33 La2 C28 137.68(13) . . ?
C38 La2 C28 116.22(13) . . ?
C35 La2 C28 155.92(14) . . ?
C37 La2 C28 112.05(13) . . ?
C34 La2 C28 168.76(13) . . ?
C26 La2 C28 45.30(13) . . ?
C18 La2 C28 72.50(13) . . ?
C25 La2 C28 45.19(12) . . ?
C19 La2 C28 98.97(13) . . ?
C17 La2 C28 72.76(13) . . ?
C20 La2 C28 115.99(13) . . ?
C21 La2 C28 99.63(12) . . ?
C27 La2 C28 27.44(12) . . ?
C29 La2 C28 27.70(12) . . ?
C6 Si1 C5 112.2(3) . . ?
C6 Si1 C8 107.6(4) . . ?
C5 Si1 C8 115.4(2) . . ?
C6 Si1 C7 105.4(4) . . ?
C5 Si1 C7 108.5(3) . . ?
C8 Si1 C7 107.1(3) . . ?
C13 Si2 C14 110.6(3) . . ?
C13 Si2 C16 112.3(2) . . ?
C14 Si2 C16 107.6(3) . . ?
C13 Si2 C15 109.4(2) . . ?
C14 Si2 C15 108.1(3) . . ?
C16 Si2 C15 108.7(3) . . ?
C21 Si3 C22 108.8(2) . . ?
C21 Si3 C23 114.0(2) . . ?
C22 Si3 C23 109.4(3) . . ?
C21 Si3 C24 111.5(2) . . ?
C22 Si3 C24 106.2(3) . . ?
C23 Si3 C24 106.5(3) . . ?
C29 Si4 C32 116.6(2) . . ?
C29 Si4 C30 108.1(2) . . ?
C32 Si4 C30 108.3(3) . . ?
C29 Si4 C31 109.3(2) . . ?
C32 Si4 C31 105.3(2) . . ?
C30 Si4 C31 109.0(3) . . ?
C2 C1 C5 108.8(4) . . ?
C2 C1 La1 76.8(3) . . ?
C5 C1 La1 76.6(3) . . ?
C1 C2 C3 107.8(4) . . ?
C1 C2 La1 75.4(3) . . ?
C3 C2 La1 77.0(3) . . ?
C4 C3 C2 107.8(4) . . ?
C4 C3 La1 75.8(3) . . ?
C2 C3 La1 75.3(3) . . ?
C3 C4 C5 109.5(4) . . ?
C3 C4 La1 76.9(3) . . ?
C5 C4 La1 75.7(3) . . ?
C4 C5 C1 106.1(4) . . ?
C4 C5 Si1 124.8(4) . . ?
C1 C5 Si1 128.8(4) . . ?
C4 C5 La1 76.4(3) . . ?
C1 C5 La1 75.3(3) . . ?
Si1 C5 La1 119.3(2) . . ?
C10 C9 C13 109.8(4) . . ?
C10 C9 La1 76.2(3) . . ?
C13 C9 La1 76.0(3) . . ?
C9 C10 C11 107.6(4) . . ?
C9 C10 La1 76.1(3) . . ?
C11 C10 La1 75.9(3) . . ?
C12 C11 C10 108.2(4) . . ?
C12 C11 La1 75.7(3) . . ?
C10 C11 La1 76.4(3) . . ?
C11 C12 C13 108.7(4) . . ?
C11 C12 La1 76.5(3) . . ?
C13 C12 La1 76.3(3) . . ?
C9 C13 C12 105.7(4) . . ?
C9 C13 Si2 126.7(4) . . ?
C12 C13 Si2 127.5(4) . . ?
C9 C13 La1 76.1(3) . . ?
C12 C13 La1 75.3(3) . . ?
Si2 C13 La1 117.9(2) . . ?
C18 C17 C21 108.8(4) . . ?
C18 C17 La2 76.0(3) . . ?
C21 C17 La2 76.7(3) . . ?
C17 C18 C19 108.5(4) . . ?
C17 C18 La2 76.4(3) . . ?
C19 C18 La2 76.2(3) . . ?
C20 C19 C18 107.3(4) . . ?
C20 C19 La2 76.3(3) . . ?
C18 C19 La2 75.8(3) . . ?
C19 C20 C21 109.8(4) . . ?
C19 C20 La2 76.1(3) . . ?
C21 C20 La2 76.7(3) . . ?
C20 C21 C17 105.6(4) . . ?
C20 C21 Si3 128.3(4) . . ?
C17 C21 Si3 125.9(4) . . ?
C20 C21 La2 75.3(3) . . ?
C17 C21 La2 75.1(3) . . ?
Si3 C21 La2 119.5(2) . . ?
C26 C25 C29 109.3(4) . . ?
C26 C25 La2 75.8(3) . . ?
C29 C25 La2 78.2(2) . . ?
C25 C26 C27 108.0(4) . . ?
C25 C26 La2 76.4(3) . . ?
C27 C26 La2 77.5(3) . . ?
C26 C27 C28 107.8(4) . . ?
C26 C27 La2 74.8(3) . . ?
C28 C27 La2 77.4(3) . . ?
C27 C28 C29 109.0(4) . . ?
C27 C28 La2 75.2(2) . . ?
C29 C28 La2 76.0(2) . . ?
C25 C29 C28 105.9(4) . . ?
C25 C29 Si4 126.5(3) . . ?
C28 C29 Si4 127.1(3) . . ?
C25 C29 La2 74.0(2) . . ?
C28 C29 La2 76.3(2) . . ?
Si4 C29 La2 121.67(19) . . ?
C38 C33 C34 118.0(4) . . ?
C38 C33 La2 75.6(3) . . ?
C34 C33 La2 79.7(3) . . ?
C38 C33 La1 71.1(2) . . ?
C34 C33 La1 69.4(2) . . ?
La2 C33 La1 114.60(17) . . ?
C35 C34 C33 118.3(4) . . ?
C35 C34 La1 76.4(3) . . ?
C33 C34 La1 79.4(3) . . ?
C35 C34 La2 71.1(2) . . ?
C33 C34 La2 69.2(2) . . ?
La1 C34 La2 114.36(16) . . ?
C36 C35 C34 122.6(4) . . ?
C36 C35 La2 72.4(2) . . ?
C34 C35 La2 78.2(3) . . ?
C36 C35 La1 77.9(3) . . ?
C34 C35 La1 72.2(3) . . ?
La2 C35 La1 115.66(17) . . ?
C35 C36 C37 118.5(4) . . ?
C35 C36 La2 76.0(3) . . ?
C37 C36 La2 79.3(3) . . ?
C35 C36 La1 71.5(3) . . ?
C37 C36 La1 69.3(2) . . ?
La2 C36 La1 114.44(17) . . ?
C38 C37 C36 117.8(4) . . ?
C38 C37 La1 75.6(2) . . ?
C36 C37 La1 79.6(3) . . ?
C38 C37 La2 71.1(2) . . ?
C36 C37 La2 69.5(2) . . ?
La1 C37 La2 114.61(16) . . ?
C33 C38 C37 122.5(4) . . ?
C33 C38 La2 72.6(2) . . ?
C37 C38 La2 77.9(2) . . ?
C33 C38 La1 78.0(3) . . ?
C37 C38 La1 72.7(2) . . ?
La2 C38 La1 116.36(17) . . ?
O6 K1 O2 91.59(11) . . ?
O6 K1 O3 126.43(11) . . ?
O2 K1 O3 137.39(11) . . ?
O6 K1 O1 127.97(11) . . ?
O2 K1 O1 60.28(10) . . ?
O3 K1 O1 99.98(11) . . ?
O6 K1 O5 60.24(10) . . ?
O2 K1 O5 115.99(11) . . ?
O3 K1 O5 100.98(10) . . ?
O1 K1 O5 91.98(10) . . ?
O6 K1 O4 102.55(11) . . ?
O2 K1 O4 98.19(10) . . ?
O3 K1 O4 58.99(10) . . ?
O1 K1 O4 122.79(10) . . ?
O5 K1 O4 140.83(11) . . ?
O6 K1 N1 118.98(11) . . ?
O2 K1 N1 121.55(11) . . ?
O3 K1 N1 60.31(11) . . ?
O1 K1 N1 61.74(10) . . ?
O5 K1 N1 59.30(10) . . ?
O4 K1 N1 118.77(11) . . ?
O6 K1 N2 62.03(11) . . ?
O2 K1 N2 58.30(10) . . ?
O3 K1 N2 119.00(11) . . ?
O1 K1 N2 117.96(11) . . ?
O5 K1 N2 121.74(11) . . ?
O4 K1 N2 60.44(11) . . ?
N1 K1 N2 178.96(12) . . ?
O9 K2 O9 60.56(18) . 2_665 ?
O9 K2 O8 118.62(13) . . ?
O9 K2 O8 99.89(12) 2_665 . ?
O9 K2 O8 99.89(12) . 2_665 ?
O9 K2 O8 118.62(13) 2_665 2_665 ?
O8 K2 O8 135.73(17) . 2_665 ?
O9 K2 O7 141.27(14) . 2_665 ?
O9 K2 O7 99.34(13) 2_665 2_665 ?
O8 K2 O7 96.19(12) . 2_665 ?
O8 K2 O7 58.74(11) 2_665 2_665 ?
O9 K2 O7 99.34(13) . . ?
O9 K2 O7 141.27(14) 2_665 . ?
O8 K2 O7 58.74(11) . . ?
O8 K2 O7 96.19(12) 2_665 . ?
O7 K2 O7 113.87(17) 2_665 . ?
O9 K2 N3 119.74(14) . 2_665 ?
O9 K2 N3 60.65(13) 2_665 2_665 ?
O8 K2 N3 61.22(12) . 2_665 ?
O8 K2 N3 118.61(13) 2_665 2_665 ?
O7 K2 N3 61.18(13) 2_665 2_665 ?
O7 K2 N3 118.58(12) . 2_665 ?
O9 K2 N3 60.65(13) . . ?
O9 K2 N3 119.75(14) 2_665 . ?
O8 K2 N3 118.61(13) . . ?
O8 K2 N3 61.22(12) 2_665 . ?
O7 K2 N3 118.58(12) 2_665 . ?
O7 K2 N3 61.17(13) . . ?
N3 K2 N3 179.6(2) 2_665 . ?
O11 K3 O11 137.95(16) . 2_565 ?
O11 K3 O12 100.21(11) . 2_565 ?
O11 K3 O12 116.54(12) 2_565 2_565 ?
O11 K3 O12 116.54(11) . . ?
O11 K3 O12 100.21(11) 2_565 . ?
O12 K3 O12 59.12(19) 2_565 . ?
O11 K3 O10 58.93(10) . . ?
O11 K3 O10 96.25(11) 2_565 . ?
O12 K3 O10 143.14(12) 2_565 . ?
O12 K3 O10 100.78(12) . . ?
O11 K3 O10 96.25(11) . 2_565 ?
O11 K3 O10 58.94(10) 2_565 2_565 ?
O12 K3 O10 100.78(12) 2_565 2_565 ?
O12 K3 O10 143.14(12) . 2_565 ?
O10 K3 O10 110.85(16) . 2_565 ?
O11 K3 N4 118.56(12) . . ?
O11 K3 N4 61.36(11) 2_565 . ?
O12 K3 N4 118.71(14) 2_565 . ?
O12 K3 N4 61.47(13) . . ?
O10 K3 N4 61.63(12) . . ?
O10 K3 N4 118.25(12) 2_565 . ?
O11 K3 N4 61.37(11) . 2_565 ?
O11 K3 N4 118.56(12) 2_565 2_565 ?
O12 K3 N4 61.47(13) 2_565 2_565 ?
O12 K3 N4 118.71(14) . 2_565 ?
O10 K3 N4 118.25(12) . 2_565 ?
O10 K3 N4 61.63(12) 2_565 2_565 ?
N4 K3 N4 179.8(2) . 2_565 ?
C40 O1 C41 110.5(4) . . ?
C40 O1 K1 115.1(3) . . ?
C41 O1 K1 108.7(3) . . ?
C42 O2 C43 112.5(4) . . ?
C42 O2 K1 117.7(3) . . ?
C43 O2 K1 120.3(3) . . ?
C46 O3 C47 111.4(4) . . ?
C46 O3 K1 119.0(3) . . ?
C47 O3 K1 117.8(3) . . ?
C48 O4 C49 111.3(4) . . ?
C48 O4 K1 113.4(3) . . ?
C49 O4 K1 116.1(3) . . ?
C53 O5 C52 110.7(4) . . ?
C53 O5 K1 113.2(3) . . ?
C52 O5 K1 115.8(3) . . ?
C55 O6 C54 110.8(4) . . ?
C55 O6 K1 119.3(3) . . ?
C54 O6 K1 117.2(3) . . ?
C58 O7 C59 112.1(5) . . ?
C58 O7 K2 115.8(4) . . ?
C59 O7 K2 116.5(3) . . ?
C60 O8 C61 110.2(4) . . ?
C60 O8 K2 117.4(3) . . ?
C61 O8 K2 118.1(3) . . ?
C64 O9 C63 110.6(5) . . ?
C64 O9 K2 114.3(4) . . ?
C63 O9 K2 118.1(3) . . ?
C68 O10 C67 110.4(4) . . ?
C68 O10 K3 117.1(3) . . ?
C67 O10 K3 116.9(3) . . ?
C69 O11 C70 110.7(4) . . ?
C69 O11 K3 117.4(3) . . ?
C70 O11 K3 119.3(3) . . ?
C73 O12 C72 111.6(5) . . ?
C73 O12 K3 117.0(4) . . ?
C72 O12 K3 117.6(3) . . ?
C45 N1 C51 108.1(4) . . ?
C45 N1 C39 111.5(4) . . ?
C51 N1 C39 109.5(4) . . ?
C45 N1 K1 109.1(3) . . ?
C51 N1 K1 112.0(3) . . ?
C39 N1 K1 106.7(3) . . ?
C44 N2 C50 108.0(4) . . ?
C44 N2 C56 110.2(4) . . ?
C50 N2 C56 110.7(4) . . ?
C44 N2 K1 113.1(3) . . ?
C50 N2 K1 110.1(3) . . ?
C56 N2 K1 104.8(3) . . ?
C62 N3 C57 109.8(5) . . ?
C62 N3 C65 109.2(5) . . ?
C57 N3 C65 110.5(5) . . ?
C62 N3 K2 110.2(3) . . ?
C57 N3 K2 109.3(3) . . ?
C65 N3 K2 107.8(3) . . ?
C66 N4 C71 110.4(5) . . ?
C66 N4 C74 110.5(5) . . ?
C71 N4 C74 110.0(5) . . ?
C66 N4 K3 109.4(3) . . ?
C71 N4 K3 108.4(3) . . ?
C74 N4 K3 108.2(3) . . ?
N1 C39 C40 113.4(4) . . ?
O1 C40 C39 109.9(4) . . ?
O1 C41 C42 109.9(4) . . ?
O2 C42 C41 108.6(4) . . ?
O2 C43 C44 108.0(4) . . ?
N2 C44 C43 112.3(4) . . ?
N1 C45 C46 114.7(4) . . ?
O3 C46 C45 108.5(4) . . ?
O3 C47 C48 108.7(4) . . ?
O4 C48 C47 109.1(4) . . ?
O4 C49 C50 110.3(4) . . ?
N2 C50 C49 114.6(4) . . ?
N1 C51 C52 113.9(4) . . ?
O5 C52 C51 108.2(4) . . ?
O5 C53 C54 108.4(4) . . ?
O6 C54 C53 109.2(5) . . ?
O6 C55 C56 109.9(4) . . ?
N2 C56 C55 113.5(4) . . ?
N3 C57 C58 113.9(5) . . ?
O7 C58 C57 110.1(5) . . ?
O7 C59 C60 110.9(5) . . ?
O8 C60 C59 109.9(5) . . ?
O8 C61 C65 109.3(5) . 2_665 ?
N3 C62 C63 113.5(5) . . ?
O9 C63 C62 109.0(5) . . ?
O9 C64 C64 110.7(7) . 2_665 ?
N3 C65 C61 114.4(5) . 2_665 ?
N4 C66 C67 114.1(5) . . ?
O10 C67 C66 109.5(5) . . ?
O10 C68 C69 109.7(5) . . ?
O11 C69 C68 108.9(5) . . ?
O11 C70 C74 109.5(4) . 2_565 ?
N4 C71 C72 115.1(5) . . ?
O12 C72 C71 109.5(5) . . ?
O12 C73 C73 109.6(5) . 2_565 ?
N4 C74 C70 114.5(5) . 2_565 ?
C76 C75 C77 120.3(6) . 5_567 ?
C75 C76 C77 119.4(5) . . ?
C75 C77 C76 120.2(5) 5_567 . ?
C81 O13 C78 105.7(7) . . ?
O13 C78 C79 108.4(8) . . ?
C78 C79 C80 101.8(9) . . ?
C81 C80 C79 103.9(9) . . ?
C80 C81 O13 111.8(8) . . ?

_refine_diff_density_max         2.510
_refine_diff_density_min         -1.474
_refine_diff_density_rms         0.116

