# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_lmm188_ph04
_database_code_depnum_ccdc_archive 'CCDC 2282875'
loop_
_audit_author_name
_audit_author_address
'Luca Muenzfeld'
;Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2023-07-19 deposited with the CCDC.	2023-12-06 downloaded from the CCDC.
;
_audit_creation_date             2021-09-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
roesky@kit.edu
luca.muenzfeld@kit.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'La, C52 H96 K Si4, 0.5(C7 H8)'
_chemical_formula_sum            'C59 H104 K La Si4'
_chemical_formula_weight         1103.79
_chemical_absolute_configuration unk
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           20
_space_group_name_H-M_alt        'C 2 2 21'
_space_group_name_Hall           'C 2c 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   18.1753(3)
_cell_length_b                   22.3961(3)
_cell_length_c                   29.9843(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     12205.3(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    57459
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.18
_cell_measurement_theta_min      1.36
_shelx_estimated_absorpt_T_max   0.782
_shelx_estimated_absorpt_T_min   0.638
_exptl_absorpt_coefficient_mu    0.880
_exptl_absorpt_correction_T_max  0.7637
_exptl_absorpt_correction_T_min  0.5536
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270. Afterwards scaling of
reflection intensities was performed within STOE LANA. J. Koziskova, F. Hahn,
J. Richter, J. Kozisek, Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136-140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4720
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
6 -3 4 0.1540
-5 5 -4 0.1390
3 7 0 0.2910
-4 -4 -1 0.2700
1 -1 -5 0.1920
-2 1 8 0.2160
-3 -6 -1 0.2960
3 6 1 0.3020
0 1 2 0.2550

_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.293
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            55243
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.737
_diffrn_reflns_theta_min         1.358
_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 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
 258 frames, detector distance = 120 mm
;
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.000
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.854
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                11014
_reflns_number_total             12895
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
X-Area Recipe 1.34.0.0 (STOE, 2019)
;
_computing_data_collection       
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_data_reduction        
;
X-Area Integrate 1.77.0.0 (STOE, 2019)
X-Area LANA 1.77.1.0 (STOE, 2019)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.88, Darmstadt 2019
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         2.018
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.080
_refine_ls_abs_structure_details 
;
 Flack x determined using 4515 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.026(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     812
_refine_ls_number_reflns         12895
_refine_ls_number_restraints     186
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0428
_refine_ls_restrained_S_all      1.042
_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)+(0.0793P)²+3.8785P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1151
_refine_ls_wR_factor_ref         0.1184
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C39B, C39A, C38, C40B, C40A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C39B \\sim C39A \\sim C38 \\sim C40B \\sim C40A: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
C34A \\sim C32A \\sim C33A \\sim Si2B: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
C51A \\sim C50B \\sim C52B \\sim Si4B: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
C28A \\sim C26A \\sim C27A \\sim Si2B: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
C51B \\sim C50A \\sim C52A \\sim Si4A: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
Si4A \\sim C12: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
Si4B \\sim C12: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
Si2A \\sim C4: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
Si2B \\sim C4: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
C46B \\sim C44B \\sim C45B: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.002 within 2A
C54 \\sim C53: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C54 \\sim C59 \\sim C58 \\sim C57 \\sim C56 \\sim C55: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
4. Others
 Fixed Sof: H38A(0.5) H38(0.5) C39A(0.5) H39A(0.5) H39B(0.5) H39C(0.5)
 C40A(0.5) H40A(0.5) H40B(0.5) H40C(0.5) C40B(0.5) H40D(0.5) H40E(0.5)
 H40F(0.5) C39B(0.5) H39D(0.5) H39E(0.5) H39F(0.5) Si4A(0.5) Si4B(0.5)
 C50B(0.5) H50B(0.5) C51A(0.5) H51A(0.5) H51B(0.5) H51C(0.5) C47B(0.5)
 H47B(0.5) C52B(0.5) H52A(0.5) H52B(0.5) H52C(0.5) C46B(0.5) H46A(0.5)
 H46B(0.5) H46C(0.5) C49B(0.5) H49A(0.5) H49B(0.5) H49C(0.5) C44B(0.5)
 H44B(0.5) C49A(0.5) H49D(0.5) H49E(0.5) H49F(0.5) C48B(0.5) H48A(0.5)
 H48B(0.5) H48C(0.5) C48A(0.5) H48D(0.5) H48E(0.5) H48F(0.5) C47A(0.5)
 H47A(0.5) C45B(0.5) H45A(0.5) H45B(0.5) H45C(0.5) C44A(0.5) H44A(0.5)
 C46A(0.5) H46D(0.5) H46E(0.5) H46F(0.5) C45A(0.5) H45D(0.5) H45E(0.5)
 H45F(0.5) C50A(0.5) H50A(0.5) C51B(0.5) H51D(0.5) H51E(0.5) H51F(0.5)
 C52A(0.5) H52D(0.5) H52E(0.5) H52F(0.5) Si2B(0.4) Si2A(0.6) C28B(0.6)
 H28A(0.6) H28B(0.6) H28C(0.6) C30B(0.6) H30A(0.6) H30B(0.6) H30C(0.6)
 C26B(0.6) H26B(0.6) C34B(0.6) H34A(0.6) H34B(0.6) H34C(0.6) C27B(0.6)
 H27A(0.6) H27B(0.6) H27C(0.6) C33B(0.6) H33A(0.6) H33B(0.6) H33C(0.6)
 C32B(0.6) H32B(0.6) C29B(0.6) H29B(0.6) C31B(0.6) H31A(0.6) H31B(0.6)
 H31C(0.6) C32A(0.4) H32A(0.4) C33A(0.4) H33D(0.4) H33E(0.4) H33F(0.4)
 C34A(0.4) H34D(0.4) H34E(0.4) H34F(0.4) C29A(0.4) H29A(0.4) C31A(0.4)
 H31D(0.4) H31E(0.4) H31F(0.4) C30A(0.4) H30D(0.4) H30E(0.4) H30F(0.4)
 C26A(0.4) H26A(0.4) C27A(0.4) H27D(0.4) H27E(0.4) H27F(0.4) C28A(0.4)
 H28D(0.4) H28E(0.4) H28F(0.4) C57(0.5) H57(0.5) C58(0.5) H58(0.5) C59(0.5)
 H59(0.5) C54(0.5) C55(0.5) H55(0.5) C56(0.5) H56(0.5) C53(0.5) H53A(0.5)
 H53B(0.5) H53C(0.5)
5.a Ternary CH refined with riding coordinates:
 C20(H20), C17(H17), C23(H23), C38(H38A), C38(H38), C35(H35), C41(H41),
 C50B(H50B), C47B(H47B), C44B(H44B), C47A(H47A), C44A(H44A), C50A(H50A),
 C26B(H26B), C32B(H32B), C29B(H29B), C32A(H32A), C29A(H29A), C26A(H26A)
5.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C10(H10), C6(H6), C8(H8), C3(H3), C11(H11), C16(H16), C2(H2),
 C13(H13), C14(H14), C5(H5), C15(H15), C57(H57), C58(H58), C59(H59), C55(H55),
 C56(H56)
5.c Fitted hexagon refined as free rotating group:
 C57(C58,C59,C54,C55,C56)
5.d Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C24(H24A,H24B,H24C), C18(H18A,H18B,H18C), C22(H22A,H22B,
 H22C), C43(H43A,H43B,H43C), C36(H36A,H36B,H36C), C19(H19A,H19B,H19C), C42(H42A,
 H42B,H42C), C37(H37A,H37B,H37C), C25(H25A,H25B,H25C), C39A(H39A,H39B,H39C),
 C40A(H40A,H40B,H40C), C40B(H40D,H40E,H40F), C39B(H39D,H39E,H39F), C51A(H51A,
 H51B,H51C), C52B(H52A,H52B,H52C), C46B(H46A,H46B,H46C), C49B(H49A,H49B,H49C),
 C49A(H49D,H49E,H49F), C48B(H48A,H48B,H48C), C48A(H48D,H48E,H48F), C45B(H45A,
 H45B,H45C), C46A(H46D,H46E,H46F), C45A(H45D,H45E,H45F), C51B(H51D,H51E,H51F),
 C52A(H52D,H52E,H52F), C28B(H28A,H28B,H28C), C30B(H30A,H30B,H30C), C34B(H34A,
 H34B,H34C), C27B(H27A,H27B,H27C), C33B(H33A,H33B,H33C), C31B(H31A,H31B,H31C),
 C33A(H33D,H33E,H33F), C34A(H34D,H34E,H34F), C31A(H31D,H31E,H31F), C30A(H30D,
 H30E,H30F), C27A(H27D,H27E,H27F), C28A(H28D,H28E,H28F), C53(H53A,H53B,H53C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
La2 La 0.23691(3) 0.500000 0.500000 0.03096(13) Uani 1 2 d S T P D .
La1 La 0.500000 0.40349(2) 0.750000 0.03658(14) Uani 1 2 d S T P E .
K1 K 0.29014(10) 0.44790(9) 0.65139(6) 0.0565(4) Uani 1 1 d . . . . .
Si3 Si 0.30991(11) 0.64356(8) 0.58776(7) 0.0380(4) Uani 1 1 d . . . . .
Si1 Si 0.28378(10) 0.45924(8) 0.81098(6) 0.0377(4) Uani 1 1 d . . . . .
C7 C 0.4248(4) 0.4878(3) 0.7004(2) 0.0370(14) Uani 1 1 d . . . . .
H7 H 0.439319 0.526856 0.694628 0.044 Uiso 1 1 calc R U . . .
C10 C 0.2072(4) 0.5531(3) 0.5825(2) 0.0382(15) Uani 1 1 d . . . . .
H10 H 0.183309 0.588870 0.588812 0.046 Uiso 1 1 calc R U . . .
C6 C 0.4526(4) 0.4465(3) 0.6682(2) 0.0407(15) Uani 1 1 d . . . . .
H6 H 0.479678 0.465777 0.646191 0.049 Uiso 1 1 calc R U . . .
C8 C 0.3799(3) 0.4831(3) 0.7395(2) 0.0351(14) Uani 1 1 d . . . . .
H8 H 0.368240 0.520259 0.751301 0.042 Uiso 1 1 calc R U . . .
C3 C 0.3812(4) 0.3324(3) 0.7254(3) 0.058(2) Uani 1 1 d . . . . .
H3 H 0.373818 0.292841 0.733619 0.070 Uiso 1 1 calc R U . . .
C20 C 0.1863(4) 0.4564(3) 0.7886(3) 0.0453(16) Uani 1 1 d . . . . .
H20 H 0.154114 0.467317 0.813486 0.054 Uiso 1 1 calc R U . . .
C11 C 0.1572(4) 0.5061(3) 0.5809(2) 0.0391(14) Uani 1 1 d . . . . .
H11 H 0.109681 0.519062 0.587130 0.047 Uiso 1 1 calc R U . . .
C16 C 0.3410(4) 0.5220(3) 0.5667(2) 0.0346(14) Uani 1 1 d . . . . .
H16 H 0.386730 0.540530 0.565714 0.042 Uiso 1 1 calc R U . . .
C2 C 0.3495(4) 0.3723(3) 0.7576(3) 0.0494(19) Uani 1 1 d . . . . .
H2 H 0.322791 0.352165 0.779343 0.059 Uiso 1 1 calc R U . . .
C13 C 0.2188(4) 0.4045(3) 0.5612(2) 0.0397(14) Uani 1 1 d . . . . .
H13 H 0.203990 0.365172 0.556953 0.048 Uiso 1 1 calc R U . . .
C17 C 0.3016(4) 0.5399(3) 0.8278(2) 0.0402(15) Uani 1 1 d . . . . .
H17 H 0.295645 0.563957 0.800720 0.048 Uiso 1 1 calc R U . . .
C12 C 0.1590(4) 0.4433(3) 0.5724(2) 0.0405(11) Uani 1 1 d . U . . .
C14 C 0.2952(4) 0.4125(3) 0.5552(2) 0.0416(16) Uani 1 1 d . . . . .
H14 H 0.318598 0.376948 0.547789 0.050 Uiso 1 1 calc R U . D .
C21 C 0.1724(4) 0.5027(4) 0.7519(3) 0.0589(18) Uani 1 1 d . . . . .
H21A H 0.193220 0.540316 0.760658 0.088 Uiso 1 1 calc R U . . .
H21B H 0.120363 0.507231 0.747523 0.088 Uiso 1 1 calc R U . . .
H21C H 0.194817 0.489565 0.724663 0.088 Uiso 1 1 calc R U . . .
C5 C 0.4501(4) 0.3864(3) 0.6612(3) 0.0484(18) Uani 1 1 d . . . . .
H5 H 0.473106 0.375113 0.634763 0.058 Uiso 1 1 calc R U . . .
C24 C 0.2178(5) 0.4080(4) 0.8906(3) 0.062(2) Uani 1 1 d . . . . .
H24A H 0.223155 0.379165 0.914076 0.094 Uiso 1 1 calc R U . . .
H24B H 0.174746 0.398905 0.873394 0.094 Uiso 1 1 calc R U . . .
H24C H 0.213054 0.447169 0.903306 0.094 Uiso 1 1 calc R U . . .
C9 C 0.2836(4) 0.5626(3) 0.5772(2) 0.0332(14) Uani 1 1 d . . . . .
C15 C 0.3455(4) 0.4607(3) 0.5575(2) 0.0360(14) Uani 1 1 d . . . . .
H15 H 0.393444 0.448772 0.551323 0.043 Uiso 1 1 calc R U . D .
C23 C 0.2869(4) 0.4060(4) 0.8599(3) 0.057(2) Uani 1 1 d . . . . .
H23 H 0.288397 0.365765 0.847127 0.069 Uiso 1 1 calc R U . . .
C18 C 0.2437(5) 0.5627(4) 0.8616(3) 0.058(2) Uani 1 1 d . . . . .
H18A H 0.195576 0.560043 0.848540 0.087 Uiso 1 1 calc R U . . .
H18B H 0.254135 0.603506 0.869026 0.087 Uiso 1 1 calc R U . . .
H18C H 0.245553 0.538680 0.888052 0.087 Uiso 1 1 calc R U . . .
C4 C 0.4199(5) 0.3359(3) 0.6854(3) 0.0487(11) Uani 1 1 d . U . . .
C38 C 0.2630(5) 0.6950(3) 0.5449(3) 0.0513(17) Uani 1 1 d . U . . .
H38A H 0.249900 0.668729 0.519992 0.062 Uiso 0.5 1 calc R U P A -1
H38 H 0.284644 0.683021 0.516313 0.062 Uiso 0.5 1 calc R U P B -2
C1 C 0.3491(4) 0.4364(3) 0.7642(2) 0.0396(15) Uani 1 1 d . . . . .
C35 C 0.4121(4) 0.6600(3) 0.5826(3) 0.054(2) Uani 1 1 d . . . . .
H35 H 0.416600 0.703058 0.587712 0.064 Uiso 1 1 calc R U . . .
C22 C 0.1619(5) 0.3927(4) 0.7734(3) 0.066(2) Uani 1 1 d . . . . .
H22A H 0.188073 0.381823 0.746835 0.100 Uiso 1 1 calc R U . . .
H22B H 0.110006 0.392704 0.767527 0.100 Uiso 1 1 calc R U . . .
H22C H 0.172675 0.364499 0.796624 0.100 Uiso 1 1 calc R U . . .
C41 C 0.2754(6) 0.6654(3) 0.6452(3) 0.060(2) Uani 1 1 d . . . . .
H41 H 0.222343 0.671874 0.642150 0.071 Uiso 1 1 calc R U . . .
C43 C 0.2847(8) 0.6179(4) 0.6802(3) 0.090(4) Uani 1 1 d . . . . .
H43A H 0.309993 0.584269 0.667529 0.136 Uiso 1 1 calc R U . . .
H43B H 0.237239 0.605507 0.690703 0.136 Uiso 1 1 calc R U . . .
H43C H 0.312853 0.633587 0.704591 0.136 Uiso 1 1 calc R U . . .
C36 C 0.4620(6) 0.6305(4) 0.6186(3) 0.072(3) Uani 1 1 d . . . . .
H36A H 0.457865 0.587879 0.616606 0.108 Uiso 1 1 calc R U . . .
H36B H 0.446716 0.643459 0.647662 0.108 Uiso 1 1 calc R U . . .
H36C H 0.512226 0.642082 0.613668 0.108 Uiso 1 1 calc R U . . .
C19 C 0.3780(4) 0.5530(4) 0.8455(3) 0.0539(19) Uani 1 1 d . . . . .
H19A H 0.380785 0.541503 0.876283 0.081 Uiso 1 1 calc R U . . .
H19B H 0.387995 0.594928 0.842786 0.081 Uiso 1 1 calc R U . . .
H19C H 0.413655 0.530854 0.828604 0.081 Uiso 1 1 calc R U . . .
C42 C 0.3079(7) 0.7248(4) 0.6619(3) 0.074(3) Uani 1 1 d . . . . .
H42A H 0.279988 0.738699 0.687027 0.111 Uiso 1 1 calc R U . . .
H42B H 0.305934 0.753908 0.638476 0.111 Uiso 1 1 calc R U . . .
H42C H 0.358177 0.718750 0.670741 0.111 Uiso 1 1 calc R U . . .
C37 C 0.4440(5) 0.6498(5) 0.5363(4) 0.081(3) Uani 1 1 d . . . . .
H37A H 0.496284 0.655661 0.537181 0.121 Uiso 1 1 calc R U . . .
H37B H 0.422380 0.677570 0.515759 0.121 Uiso 1 1 calc R U . . .
H37C H 0.433410 0.609766 0.526892 0.121 Uiso 1 1 calc R U . . .
C25 C 0.3561(5) 0.4122(6) 0.8883(4) 0.100(4) Uani 1 1 d . . . . .
H25A H 0.355325 0.449884 0.903532 0.150 Uiso 1 1 calc R U . . .
H25B H 0.398756 0.410037 0.869552 0.150 Uiso 1 1 calc R U . . .
H25C H 0.357611 0.380421 0.909828 0.150 Uiso 1 1 calc R U . . .
C39A C 0.3029(11) 0.7442(8) 0.5244(8) 0.064(5) Uani 0.5 1 d . U P C -1
H39A H 0.334091 0.762697 0.546268 0.095 Uiso 0.5 1 calc R U P C -1
H39B H 0.268480 0.773115 0.513234 0.095 Uiso 0.5 1 calc R U P C -1
H39C H 0.332361 0.729387 0.500297 0.095 Uiso 0.5 1 calc R U P C -1
C40A C 0.1859(8) 0.7201(7) 0.5630(6) 0.050(4) Uani 0.5 1 d . U P C -1
H40A H 0.194679 0.748363 0.586464 0.075 Uiso 0.5 1 calc R U P C -1
H40B H 0.156941 0.687558 0.574318 0.075 Uiso 0.5 1 calc R U P C -1
H40C H 0.159873 0.739254 0.539113 0.075 Uiso 0.5 1 calc R U P C -1
C40B C 0.1825(11) 0.6921(9) 0.5368(7) 0.072(5) Uani 0.5 1 d . U P C -2
H40D H 0.156939 0.692461 0.564831 0.107 Uiso 0.5 1 calc R U P C -2
H40E H 0.170892 0.656068 0.520979 0.107 Uiso 0.5 1 calc R U P C -2
H40F H 0.167493 0.725978 0.519380 0.107 Uiso 0.5 1 calc R U P C -2
C39B C 0.2875(15) 0.7621(8) 0.5505(9) 0.079(6) Uani 0.5 1 d . U P C -2
H39D H 0.322855 0.765048 0.574127 0.119 Uiso 0.5 1 calc R U P C -2
H39E H 0.245347 0.786171 0.557476 0.119 Uiso 0.5 1 calc R U P C -2
H39F H 0.309175 0.775941 0.523151 0.119 Uiso 0.5 1 calc R U P C -2
Si4A Si 0.0733(5) 0.3975(3) 0.5841(3) 0.0411(12) Uani 0.5 1 d . U P D -1
Si4B Si 0.0598(5) 0.4112(3) 0.5755(3) 0.0403(11) Uani 0.5 1 d . U P D -2
C50B C 0.001(2) 0.4406(11) 0.6188(11) 0.041(4) Uani 0.5 1 d . U P D -2
H50B H -0.033976 0.409457 0.627563 0.049 Uiso 0.5 1 calc R U P D -2
C51A C -0.037(2) 0.5099(10) 0.5998(12) 0.070(7) Uani 0.5 1 d . U P D -1
H51A H -0.002442 0.541948 0.597765 0.105 Uiso 0.5 1 calc R U P D -1
H51B H -0.075667 0.520560 0.620308 0.105 Uiso 0.5 1 calc R U P D -1
H51C H -0.058287 0.502559 0.570894 0.105 Uiso 0.5 1 calc R U P D -1
C47B C 0.0128(7) 0.4101(6) 0.5209(5) 0.030(3) Uani 0.5 1 d . . P D -2
H47B H 0.009506 0.451803 0.511108 0.036 Uiso 0.5 1 calc R U P D -2
C52B C 0.028(3) 0.4710(16) 0.6597(13) 0.069(9) Uani 0.5 1 d . U P D -2
H52A H 0.058667 0.504080 0.651469 0.104 Uiso 0.5 1 calc R U P D -2
H52B H 0.055865 0.443304 0.677353 0.104 Uiso 0.5 1 calc R U P D -2
H52C H -0.013228 0.485195 0.676676 0.104 Uiso 0.5 1 calc R U P D -2
C46B C 0.0026(10) 0.3090(7) 0.6265(6) 0.063(3) Uani 0.5 1 d . U P D -2
H46A H -0.001269 0.330791 0.653967 0.094 Uiso 0.5 1 calc R U P D -2
H46B H 0.008653 0.267289 0.632809 0.094 Uiso 0.5 1 calc R U P D -2
H46C H -0.041220 0.314843 0.609188 0.094 Uiso 0.5 1 calc R U P D -2
C49B C -0.0660(8) 0.3861(7) 0.5215(6) 0.048(3) Uani 0.5 1 d . . P D -2
H49A H -0.065192 0.344116 0.527928 0.071 Uiso 0.5 1 calc R U P D -2
H49B H -0.088390 0.392579 0.492921 0.071 Uiso 0.5 1 calc R U P D -2
H49C H -0.093766 0.406534 0.544051 0.071 Uiso 0.5 1 calc R U P D -2
C44B C 0.0701(12) 0.3319(10) 0.5998(8) 0.064(3) Uani 0.5 1 d . U P D -2
H44B H 0.111278 0.333503 0.620896 0.076 Uiso 0.5 1 calc R U P D -2
C49A C -0.0438(15) 0.3345(14) 0.5401(8) 0.123(13) Uani 0.5 1 d . . P D -1
H49D H -0.041099 0.311693 0.567181 0.185 Uiso 0.5 1 calc R U P D -1
H49E H -0.054010 0.308304 0.515549 0.185 Uiso 0.5 1 calc R U P D -1
H49F H -0.082269 0.363649 0.542590 0.185 Uiso 0.5 1 calc R U P D -1
C48B C 0.0573(9) 0.3770(9) 0.4850(6) 0.054(5) Uani 0.5 1 d . . P D -2
H48A H 0.108370 0.387138 0.487774 0.081 Uiso 0.5 1 calc R U P D -2
H48B H 0.039950 0.388504 0.455955 0.081 Uiso 0.5 1 calc R U P D -2
H48C H 0.051208 0.334735 0.488728 0.081 Uiso 0.5 1 calc R U P D -2
C48A C 0.0289(12) 0.4077(11) 0.4939(8) 0.069(6) Uani 0.5 1 d . . P D -1
H48D H -0.014824 0.431476 0.496141 0.104 Uiso 0.5 1 calc R U P D -1
H48E H 0.027434 0.384724 0.466851 0.104 Uiso 0.5 1 calc R U P D -1
H48F H 0.071290 0.433293 0.493512 0.104 Uiso 0.5 1 calc R U P D -1
C47A C 0.0334(13) 0.3677(13) 0.5318(7) 0.086(7) Uani 0.5 1 d . . P D -1
H47A H 0.067231 0.336037 0.522460 0.104 Uiso 0.5 1 calc R U P D -1
C45B C 0.0878(11) 0.2790(8) 0.5660(7) 0.065(3) Uani 0.5 1 d . U P D -2
H45A H 0.046687 0.273203 0.546351 0.097 Uiso 0.5 1 calc R U P D -2
H45B H 0.096890 0.242940 0.582358 0.097 Uiso 0.5 1 calc R U P D -2
H45C H 0.130619 0.289016 0.548727 0.097 Uiso 0.5 1 calc R U P D -2
C44A C 0.0962(17) 0.3284(11) 0.6199(10) 0.101(9) Uani 0.5 1 d . . P D -1
H44A H 0.052327 0.320520 0.637942 0.121 Uiso 0.5 1 calc R U P D -1
C46A C 0.1130(16) 0.2725(9) 0.5968(9) 0.095(8) Uani 0.5 1 d . . P D -1
H46D H 0.112841 0.279235 0.565195 0.142 Uiso 0.5 1 calc R U P D -1
H46E H 0.076474 0.243168 0.604206 0.142 Uiso 0.5 1 calc R U P D -1
H46F H 0.160587 0.258498 0.605889 0.142 Uiso 0.5 1 calc R U P D -1
C45A C 0.1612(18) 0.3436(10) 0.6549(8) 0.101(9) Uani 0.5 1 d . . P D -1
H45D H 0.208026 0.339131 0.640468 0.152 Uiso 0.5 1 calc R U P D -1
H45E H 0.158335 0.316728 0.679790 0.152 Uiso 0.5 1 calc R U P D -1
H45F H 0.155853 0.383930 0.665240 0.152 Uiso 0.5 1 calc R U P D -1
C50A C -0.002(2) 0.4582(12) 0.6149(14) 0.062(8) Uani 0.5 1 d . U P D -1
H50A H -0.044450 0.431867 0.618281 0.074 Uiso 0.5 1 calc R U P D -1
C51B C -0.0394(17) 0.4876(12) 0.5937(12) 0.068(7) Uani 0.5 1 d . U P D -2
H51D H -0.007510 0.521153 0.588818 0.102 Uiso 0.5 1 calc R U P D -2
H51E H -0.081497 0.500084 0.610602 0.102 Uiso 0.5 1 calc R U P D -2
H51F H -0.055167 0.471869 0.565495 0.102 Uiso 0.5 1 calc R U P D -2
C52A C 0.033(3) 0.4529(16) 0.6655(16) 0.072(9) Uani 0.5 1 d . U P D -1
H52D H 0.054662 0.413996 0.669376 0.108 Uiso 0.5 1 calc R U P D -1
H52E H -0.004768 0.458772 0.687188 0.108 Uiso 0.5 1 calc R U P D -1
H52F H 0.070713 0.482771 0.669333 0.108 Uiso 0.5 1 calc R U P D -1
Si2B Si 0.4298(7) 0.2529(4) 0.6658(3) 0.0493(13) Uani 0.4 1 d . U P E -1
Si2A Si 0.4319(4) 0.2641(3) 0.6516(2) 0.0475(11) Uani 0.6 1 d . U P E -2
C28B C 0.5179(11) 0.2878(9) 0.5719(6) 0.064(5) Uani 0.6 1 d . . P E -2
H28A H 0.477565 0.271304 0.555313 0.096 Uiso 0.6 1 calc R U P E -2
H28B H 0.563048 0.280562 0.556177 0.096 Uiso 0.6 1 calc R U P E -2
H28C H 0.510872 0.330024 0.575369 0.096 Uiso 0.6 1 calc R U P E -2
C30B C 0.3665(12) 0.1925(7) 0.5863(5) 0.064(5) Uani 0.6 1 d . . P E -2
H30A H 0.409403 0.192282 0.567601 0.097 Uiso 0.6 1 calc R U P E -2
H30B H 0.323647 0.184855 0.568418 0.097 Uiso 0.6 1 calc R U P E -2
H30C H 0.371058 0.162109 0.608654 0.097 Uiso 0.6 1 calc R U P E -2
C26B C 0.5213(8) 0.2598(6) 0.6155(5) 0.056(3) Uani 0.6 1 d . . P E -2
H26B H 0.527611 0.217183 0.609231 0.067 Uiso 0.6 1 calc R U P E -2
C34B C 0.3613(18) 0.1765(10) 0.7087(8) 0.110(12) Uani 0.6 1 d . . P E -2
H34A H 0.328302 0.209880 0.710274 0.165 Uiso 0.6 1 calc R U P E -2
H34B H 0.364970 0.158128 0.737574 0.165 Uiso 0.6 1 calc R U P E -2
H34C H 0.342912 0.147926 0.687608 0.165 Uiso 0.6 1 calc R U P E -2
C27B C 0.5900(9) 0.2768(9) 0.6459(8) 0.080(6) Uani 0.6 1 d . . P E -2
H27A H 0.579577 0.312901 0.661931 0.120 Uiso 0.6 1 calc R U P E -2
H27B H 0.632481 0.282673 0.627357 0.120 Uiso 0.6 1 calc R U P E -2
H27C H 0.599397 0.245068 0.666630 0.120 Uiso 0.6 1 calc R U P E -2
C33B C 0.4872(11) 0.1461(7) 0.6765(8) 0.088(6) Uani 0.6 1 d . . P E -2
H33A H 0.522269 0.155578 0.653569 0.131 Uiso 0.6 1 calc R U P E -2
H33B H 0.451298 0.118784 0.664862 0.131 Uiso 0.6 1 calc R U P E -2
H33C H 0.512195 0.128018 0.701240 0.131 Uiso 0.6 1 calc R U P E -2
C32B C 0.4501(16) 0.2016(7) 0.6915(7) 0.109(9) Uani 0.6 1 d . . P E -2
H32B H 0.476277 0.217432 0.717459 0.131 Uiso 0.6 1 calc R U P E -2
C29B C 0.3591(10) 0.2531(6) 0.6086(6) 0.067(4) Uani 0.6 1 d . . P E -2
H29B H 0.365029 0.283986 0.585694 0.080 Uiso 0.6 1 calc R U P E -2
C31B C 0.2782(10) 0.2606(9) 0.6306(7) 0.085(5) Uani 0.6 1 d . . P E -2
H31A H 0.267545 0.226412 0.648867 0.128 Uiso 0.6 1 calc R U P E -2
H31B H 0.242016 0.263762 0.607445 0.128 Uiso 0.6 1 calc R U P E -2
H31C H 0.277169 0.295972 0.648684 0.128 Uiso 0.6 1 calc R U P E -2
C32A C 0.3606(13) 0.1994(11) 0.6880(10) 0.067(5) Uani 0.4 1 d . U P E -1
H32A H 0.360988 0.166791 0.666191 0.080 Uiso 0.4 1 calc R U P E -1
C33A C 0.3821(17) 0.1704(15) 0.7293(12) 0.082(9) Uani 0.4 1 d . U P E -1
H33D H 0.434830 0.169619 0.731336 0.123 Uiso 0.4 1 calc R U P E -1
H33E H 0.363488 0.130342 0.729674 0.123 Uiso 0.4 1 calc R U P E -1
H33F H 0.362349 0.192227 0.754097 0.123 Uiso 0.4 1 calc R U P E -1
C34A C 0.2789(14) 0.2194(13) 0.6890(12) 0.100(8) Uani 0.4 1 d . U P E -1
H34D H 0.264954 0.228778 0.719080 0.151 Uiso 0.4 1 calc R U P E -1
H34E H 0.248316 0.187631 0.678004 0.151 Uiso 0.4 1 calc R U P E -1
H34F H 0.272728 0.254019 0.670543 0.151 Uiso 0.4 1 calc R U P E -1
C29A C 0.5178(14) 0.2193(8) 0.6797(7) 0.054(5) Uani 0.4 1 d . . P E -1
H29A H 0.515210 0.213295 0.712034 0.065 Uiso 0.4 1 calc R U P E -1
C31A C 0.5401(17) 0.1567(10) 0.6611(11) 0.077(8) Uani 0.4 1 d . . P E -1
H31D H 0.497389 0.131541 0.659630 0.116 Uiso 0.4 1 calc R U P E -1
H31E H 0.575974 0.138854 0.680476 0.116 Uiso 0.4 1 calc R U P E -1
H31F H 0.560632 0.161156 0.631798 0.116 Uiso 0.4 1 calc R U P E -1
C30A C 0.5871(14) 0.2549(13) 0.6732(7) 0.058(7) Uani 0.4 1 d . . P E -1
H30D H 0.593254 0.263729 0.642120 0.087 Uiso 0.4 1 calc R U P E -1
H30E H 0.628434 0.232186 0.683637 0.087 Uiso 0.4 1 calc R U P E -1
H30F H 0.583737 0.291486 0.689769 0.087 Uiso 0.4 1 calc R U P E -1
C26A C 0.4168(11) 0.2643(9) 0.6023(7) 0.051(4) Uani 0.4 1 d . U P E -1
H26A H 0.387905 0.301118 0.600340 0.061 Uiso 0.4 1 calc R U P E -1
C27A C 0.478(2) 0.2758(15) 0.5748(12) 0.078(8) Uani 0.4 1 d . U P E -1
H27D H 0.499358 0.313738 0.582545 0.116 Uiso 0.4 1 calc R U P E -1
H27E H 0.463317 0.276319 0.544138 0.116 Uiso 0.4 1 calc R U P E -1
H27F H 0.514584 0.244997 0.579072 0.116 Uiso 0.4 1 calc R U P E -1
C28A C 0.3771(18) 0.2225(15) 0.5729(12) 0.084(8) Uani 0.4 1 d . U P E -1
H28D H 0.411819 0.201201 0.554746 0.126 Uiso 0.4 1 calc R U P E -1
H28E H 0.344037 0.244480 0.554071 0.126 Uiso 0.4 1 calc R U P E -1
H28F H 0.349664 0.194701 0.590670 0.126 Uiso 0.4 1 calc R U P E -1
C57 C 0.0717(6) 0.1919(5) 0.7318(5) 0.068(4) Uani 0.5 1 d G U P F -1
H57 H 0.117774 0.183290 0.720032 0.082 Uiso 0.5 1 calc R U P F -1
C58 C 0.0503(7) 0.2509(4) 0.7381(6) 0.077(5) Uani 0.5 1 d G U P F -1
H58 H 0.082101 0.281767 0.730459 0.092 Uiso 0.5 1 calc R U P F -1
C59 C -0.0186(7) 0.2637(4) 0.7557(7) 0.071(5) Uani 0.5 1 d G U P F -1
H59 H -0.032925 0.303216 0.759929 0.085 Uiso 0.5 1 calc R U P F -1
C54 C -0.0662(6) 0.2176(4) 0.7672(5) 0.060(4) Uani 0.5 1 d G U P F -1
C55 C -0.0448(8) 0.1586(4) 0.7609(7) 0.057(4) Uani 0.5 1 d G U P F -1
H55 H -0.076608 0.127710 0.768548 0.068 Uiso 0.5 1 calc R U P F -1
C56 C 0.0241(8) 0.1457(4) 0.7433(7) 0.057(4) Uani 0.5 1 d G U P F -1
H56 H 0.038418 0.106260 0.739077 0.068 Uiso 0.5 1 calc R U P F -1
C53 C -0.136(2) 0.2267(15) 0.7895(9) 0.131(9) Uani 0.5 1 d . U P F -1
H53A H -0.127979 0.232458 0.820798 0.196 Uiso 0.5 1 calc R U P F -1
H53B H -0.166869 0.192273 0.785064 0.196 Uiso 0.5 1 calc R U P F -1
H53C H -0.160031 0.261269 0.777289 0.196 Uiso 0.5 1 calc R U P F -1


_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
La2 La2 0.0000(10) 4_566 ?
La2 C10 2.797(7) 4_566 ?
La2 C10 2.797(7) . ?
La2 C11 2.829(6) . ?
La2 C11 2.829(6) 4_566 ?
La2 C16 2.797(6) . ?
La2 C16 2.797(6) 4_566 ?
La2 C13 2.837(7) 4_566 ?
La2 C13 2.837(7) . ?
La2 C12 2.886(7) 4_566 ?
La2 C12 2.886(7) . ?
La2 C14 2.774(7) . ?
La2 C14 2.775(7) 4_566 ?
La2 C9 2.836(6) 4_566 ?
La2 C9 2.836(6) . ?
La2 C15 2.764(6) . ?
La2 C15 2.764(6) 4_566 ?
La1 C7 2.764(6) . ?
La1 C7 2.764(6) 3_656 ?
La1 C6 2.771(7) . ?
La1 C6 2.771(7) 3_656 ?
La1 C8 2.836(6) . ?
La1 C8 2.836(6) 3_656 ?
La1 C3 2.782(8) 3_656 ?
La1 C3 2.782(8) . ?
La1 C2 2.832(7) 3_656 ?
La1 C2 2.832(7) . ?
La1 C5 2.839(8) 3_656 ?
La1 C5 2.839(8) . ?
La1 C4 2.857(8) 3_656 ?
La1 C4 2.857(8) . ?
La1 C1 2.871(7) . ?
K1 C7 2.992(7) . ?
K1 C10 3.479(8) . ?
K1 C6 2.996(7) . ?
K1 C8 3.202(6) . ?
K1 C3 3.789(9) . ?
K1 C11 3.464(7) . ?
K1 C16 3.171(7) . ?
K1 C2 3.764(9) . ?
K1 C13 3.152(7) . ?
K1 C12 3.362(7) . ?
K1 C14 2.993(7) . ?
K1 C5 3.231(7) . ?
K1 C9 3.400(6) . ?
K1 C15 3.004(7) . ?
K1 C4 3.591(8) . ?
K1 C1 3.559(7) . ?
Si3 C9 1.902(6) . ?
Si3 C38 1.926(8) . ?
Si3 C35 1.900(8) . ?
Si3 C41 1.896(8) . ?
Si1 C20 1.896(8) . ?
Si1 C17 1.902(7) . ?
Si1 C23 1.890(8) . ?
Si1 C1 1.907(7) . ?
C7 H7 0.9300 . ?
C7 C6 1.429(9) . ?
C7 C8 1.432(9) . ?
C10 H10 0.9300 . ?
C10 C11 1.392(9) . ?
C10 C9 1.414(9) . ?
C6 H6 0.9300 . ?
C6 C5 1.364(10) . ?
C8 H8 0.9300 . ?
C8 C1 1.400(9) . ?
C3 H3 0.9300 . ?
C3 C2 1.436(11) . ?
C3 C4 1.392(12) . ?
C20 H20 0.9800 . ?
C20 C21 1.531(11) . ?
C20 C22 1.561(10) . ?
C11 H11 0.9300 . ?
C11 C12 1.429(10) . ?
C16 H16 0.9300 . ?
C16 C9 1.418(9) . ?
C16 C15 1.402(9) . ?
C2 H2 0.9300 . ?
C2 C1 1.449(9) . ?
C13 H13 0.9300 . ?
C13 C12 1.432(10) . ?
C13 C14 1.412(10) . ?
C17 H17 0.9800 . ?
C17 C18 1.547(10) . ?
C17 C19 1.516(10) . ?
C12 Si4A 1.900(11) . ?
C12 Si4B 1.945(11) . ?
C14 H14 0.9300 . ?
C14 C15 1.415(9) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C5 H5 0.9300 . ?
C5 C4 1.451(11) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24 C23 1.558(11) . ?
C15 H15 0.9300 . ?
C23 H23 0.9800 . ?
C23 C25 1.525(13) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C4 Si2B 1.959(13) . ?
C4 Si2A 1.914(10) . ?
C38 H38A 0.9800 . ?
C38 H38 0.9800 . ?
C38 C39A 1.454(19) . ?
C38 C40A 1.605(17) . ?
C38 C40B 1.49(2) . ?
C38 C39B 1.58(2) . ?
C35 H35 0.9800 . ?
C35 C36 1.557(11) . ?
C35 C37 1.520(13) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C41 H41 0.9800 . ?
C41 C43 1.504(12) . ?
C41 C42 1.540(11) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C39A H39A 0.9600 . ?
C39A H39B 0.9600 . ?
C39A H39C 0.9600 . ?
C40A H40A 0.9600 . ?
C40A H40B 0.9600 . ?
C40A H40C 0.9600 . ?
C40B H40D 0.9600 . ?
C40B H40E 0.9600 . ?
C40B H40F 0.9600 . ?
C39B H39D 0.9600 . ?
C39B H39E 0.9600 . ?
C39B H39F 0.9600 . ?
Si4A C47A 1.85(2) . ?
Si4A C44A 1.93(2) . ?
Si4A C50A 2.14(4) . ?
Si4B C50B 1.80(4) . ?
Si4B C47B 1.848(16) . ?
Si4B C44B 1.93(2) . ?
C50B H50B 0.9800 . ?
C50B C52B 1.49(6) . ?
C50B C51B 1.49(4) . ?
C51A H51A 0.9600 . ?
C51A H51B 0.9600 . ?
C51A H51C 0.9600 . ?
C51A C50A 1.40(5) . ?
C47B H47B 0.9800 . ?
C47B C49B 1.529(19) . ?
C47B C48B 1.537(18) . ?
C52B H52A 0.9600 . ?
C52B H52B 0.9600 . ?
C52B H52C 0.9600 . ?
C46B H46A 0.9600 . ?
C46B H46B 0.9600 . ?
C46B H46C 0.9600 . ?
C46B C44B 1.55(3) . ?
C49B H49A 0.9600 . ?
C49B H49B 0.9600 . ?
C49B H49C 0.9600 . ?
C44B H44B 0.9800 . ?
C44B C45B 1.59(3) . ?
C49A H49D 0.9600 . ?
C49A H49E 0.9600 . ?
C49A H49F 0.9600 . ?
C49A C47A 1.61(3) . ?
C48B H48A 0.9600 . ?
C48B H48B 0.9600 . ?
C48B H48C 0.9600 . ?
C48A H48D 0.9600 . ?
C48A H48E 0.9600 . ?
C48A H48F 0.9600 . ?
C48A C47A 1.45(3) . ?
C47A H47A 0.9800 . ?
C45B H45A 0.9600 . ?
C45B H45B 0.9600 . ?
C45B H45C 0.9600 . ?
C44A H44A 0.9800 . ?
C44A C46A 1.46(4) . ?
C44A C45A 1.62(4) . ?
C46A H46D 0.9600 . ?
C46A H46E 0.9600 . ?
C46A H46F 0.9600 . ?
C45A H45D 0.9600 . ?
C45A H45E 0.9600 . ?
C45A H45F 0.9600 . ?
C50A H50A 0.9800 . ?
C50A C52A 1.65(7) . ?
C51B H51D 0.9600 . ?
C51B H51E 0.9600 . ?
C51B H51F 0.9600 . ?
C52A H52D 0.9600 . ?
C52A H52E 0.9600 . ?
C52A H52F 0.9600 . ?
Si2B C32A 1.86(3) . ?
Si2B C29A 1.82(3) . ?
Si2B C26A 1.93(2) . ?
Si2A C26B 1.954(15) . ?
Si2A C32B 1.87(2) . ?
Si2A C29B 1.864(19) . ?
C28B H28A 0.9600 . ?
C28B H28B 0.9600 . ?
C28B H28C 0.9600 . ?
C28B C26B 1.45(3) . ?
C30B H30A 0.9600 . ?
C30B H30B 0.9600 . ?
C30B H30C 0.9600 . ?
C30B C29B 1.52(2) . ?
C26B H26B 0.9800 . ?
C26B C27B 1.59(2) . ?
C34B H34A 0.9600 . ?
C34B H34B 0.9600 . ?
C34B H34C 0.9600 . ?
C34B C32B 1.78(4) . ?
C27B H27A 0.9600 . ?
C27B H27B 0.9600 . ?
C27B H27C 0.9600 . ?
C33B H33A 0.9600 . ?
C33B H33B 0.9600 . ?
C33B H33C 0.9600 . ?
C33B C32B 1.48(2) . ?
C32B H32B 0.9800 . ?
C29B H29B 0.9800 . ?
C29B C31B 1.62(3) . ?
C31B H31A 0.9600 . ?
C31B H31B 0.9600 . ?
C31B H31C 0.9600 . ?
C32A H32A 0.9800 . ?
C32A C33A 1.45(5) . ?
C32A C34A 1.55(4) . ?
C33A H33D 0.9600 . ?
C33A H33E 0.9600 . ?
C33A H33F 0.9600 . ?
C34A H34D 0.9600 . ?
C34A H34E 0.9600 . ?
C34A H34F 0.9600 . ?
C29A H29A 0.9800 . ?
C29A C31A 1.56(2) . ?
C29A C30A 1.50(4) . ?
C31A H31D 0.9600 . ?
C31A H31E 0.9600 . ?
C31A H31F 0.9600 . ?
C30A H30D 0.9600 . ?
C30A H30E 0.9600 . ?
C30A H30F 0.9600 . ?
C26A H26A 0.9800 . ?
C26A C27A 1.42(4) . ?
C26A C28A 1.47(3) . ?
C27A H27D 0.9600 . ?
C27A H27E 0.9600 . ?
C27A H27F 0.9600 . ?
C28A H28D 0.9600 . ?
C28A H28E 0.9600 . ?
C28A H28F 0.9600 . ?
C57 H57 0.9300 . ?
C57 C58 1.3900 . ?
C57 C56 1.3900 . ?
C58 H58 0.9300 . ?
C58 C59 1.3900 . ?
C59 H59 0.9300 . ?
C59 C54 1.3900 . ?
C54 C55 1.3900 . ?
C54 C53 1.45(3) . ?
C55 H55 0.9300 . ?
C55 C56 1.3900 . ?
C56 H56 0.9300 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?

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
La2 La2 C10 0(10) 4_566 4_566 ?
La2 La2 C10 0(10) 4_566 . ?
La2 La2 C11 0(10) 4_566 . ?
La2 La2 C11 0(10) 4_566 4_566 ?
La2 La2 C16 0(10) 4_566 . ?
La2 La2 C16 0(10) 4_566 4_566 ?
La2 La2 C13 0(10) 4_566 . ?
La2 La2 C13 0(10) 4_566 4_566 ?
La2 La2 C12 0(10) 4_566 4_566 ?
La2 La2 C12 0(10) 4_566 . ?
La2 La2 C14 0(10) 4_566 . ?
La2 La2 C14 0(10) 4_566 4_566 ?
La2 La2 C9 0(10) 4_566 . ?
La2 La2 C9 0(10) 4_566 4_566 ?
La2 La2 C15 0(10) 4_566 4_566 ?
La2 La2 C15 0(10) 4_566 . ?
C10 La2 C10 157.7(3) 4_566 . ?
C10 La2 C11 28.64(19) 4_566 4_566 ?
C10 La2 C11 28.64(19) . . ?
C10 La2 C11 132.8(2) . 4_566 ?
C10 La2 C11 132.8(2) 4_566 . ?
C10 La2 C16 54.8(2) 4_566 4_566 ?
C10 La2 C16 54.8(2) . . ?
C10 La2 C16 146.91(19) . 4_566 ?
C10 La2 C16 146.91(19) 4_566 . ?
C10 La2 C13 103.22(19) . 4_566 ?
C10 La2 C13 103.22(19) 4_566 . ?
C10 La2 C13 74.13(19) . . ?
C10 La2 C13 74.13(19) 4_566 4_566 ?
C10 La2 C12 112.5(2) 4_566 . ?
C10 La2 C12 55.07(19) 4_566 4_566 ?
C10 La2 C12 112.5(2) . 4_566 ?
C10 La2 C12 55.07(19) . . ?
C10 La2 C9 29.07(19) . . ?
C10 La2 C9 171.8(2) 4_566 . ?
C10 La2 C9 171.8(2) . 4_566 ?
C10 La2 C9 29.07(19) 4_566 4_566 ?
C11 La2 C11 118.4(3) 4_566 . ?
C11 La2 C13 117.3(2) 4_566 . ?
C11 La2 C13 117.3(2) . 4_566 ?
C11 La2 C13 54.7(2) . . ?
C11 La2 C13 54.7(2) 4_566 4_566 ?
C11 La2 C12 111.9(2) . 4_566 ?
C11 La2 C12 29.0(2) 4_566 4_566 ?
C11 La2 C12 28.9(2) . . ?
C11 La2 C12 111.9(2) 4_566 . ?
C11 La2 C9 151.31(19) 4_566 . ?
C11 La2 C9 55.21(18) 4_566 4_566 ?
C11 La2 C9 55.21(18) . . ?
C11 La2 C9 151.31(19) . 4_566 ?
C16 La2 C11 165.52(19) . 4_566 ?
C16 La2 C11 74.00(19) . . ?
C16 La2 C11 165.51(19) 4_566 . ?
C16 La2 C11 74.00(19) 4_566 4_566 ?
C16 La2 C16 94.9(3) . 4_566 ?
C16 La2 C13 75.44(18) . . ?
C16 La2 C13 114.10(19) 4_566 . ?
C16 La2 C13 75.44(18) 4_566 4_566 ?
C16 La2 C13 114.10(19) . 4_566 ?
C16 La2 C12 142.4(2) 4_566 . ?
C16 La2 C12 82.61(19) 4_566 4_566 ?
C16 La2 C12 142.4(2) . 4_566 ?
C16 La2 C12 82.61(19) . . ?
C16 La2 C9 29.16(19) 4_566 4_566 ?
C16 La2 C9 117.92(19) . 4_566 ?
C16 La2 C9 29.16(19) . . ?
C16 La2 C9 117.92(19) 4_566 . ?
C13 La2 C13 166.7(3) . 4_566 ?
C13 La2 C12 29.0(2) . . ?
C13 La2 C12 29.0(2) 4_566 4_566 ?
C13 La2 C12 139.6(2) . 4_566 ?
C13 La2 C12 139.6(2) 4_566 . ?
C12 La2 C12 121.2(3) . 4_566 ?
C14 La2 C10 81.2(2) . . ?
C14 La2 C10 107.49(19) . 4_566 ?
C14 La2 C10 107.49(19) 4_566 . ?
C14 La2 C10 81.2(2) 4_566 4_566 ?
C14 La2 C11 73.6(2) 4_566 4_566 ?
C14 La2 C11 132.3(2) 4_566 . ?
C14 La2 C11 73.6(2) . . ?
C14 La2 C11 132.3(2) . 4_566 ?
C14 La2 C16 92.5(2) 4_566 . ?
C14 La2 C16 92.5(2) . 4_566 ?
C14 La2 C16 55.90(19) 4_566 4_566 ?
C14 La2 C16 55.90(19) . . ?
C14 La2 C13 29.1(2) 4_566 4_566 ?
C14 La2 C13 29.1(2) . . ?
C14 La2 C13 164.2(2) 4_566 . ?
C14 La2 C13 164.2(2) . 4_566 ?
C14 La2 C12 55.1(2) . . ?
C14 La2 C12 161.18(19) . 4_566 ?
C14 La2 C12 161.18(19) 4_566 . ?
C14 La2 C12 55.1(2) 4_566 4_566 ?
C14 La2 C14 135.1(3) . 4_566 ?
C14 La2 C9 91.3(2) . 4_566 ?
C14 La2 C9 91.3(2) 4_566 . ?
C14 La2 C9 75.39(19) 4_566 4_566 ?
C14 La2 C9 75.39(19) . . ?
C9 La2 C13 100.96(18) 4_566 . ?
C9 La2 C13 100.96(18) . 4_566 ?
C9 La2 C13 83.07(17) . . ?
C9 La2 C13 83.07(17) 4_566 4_566 ?
C9 La2 C12 122.92(19) . 4_566 ?
C9 La2 C12 75.54(18) . . ?
C9 La2 C12 75.54(18) 4_566 4_566 ?
C9 La2 C12 122.92(19) 4_566 . ?
C9 La2 C9 145.2(3) . 4_566 ?
C15 La2 C10 73.9(2) . . ?
C15 La2 C10 123.62(19) 4_566 . ?
C15 La2 C10 123.62(19) . 4_566 ?
C15 La2 C10 73.9(2) 4_566 4_566 ?
C15 La2 C11 152.24(19) 4_566 . ?
C15 La2 C11 81.2(2) 4_566 4_566 ?
C15 La2 C11 152.24(18) . 4_566 ?
C15 La2 C11 81.2(2) . . ?
C15 La2 C16 84.66(19) 4_566 . ?
C15 La2 C16 29.21(19) 4_566 4_566 ?
C15 La2 C16 84.66(19) . 4_566 ?
C15 La2 C16 29.21(19) . . ?
C15 La2 C13 136.6(2) 4_566 . ?
C15 La2 C13 55.92(19) 4_566 4_566 ?
C15 La2 C13 55.92(19) . . ?
C15 La2 C13 136.6(2) . 4_566 ?
C15 La2 C12 163.6(2) . 4_566 ?
C15 La2 C12 163.6(2) 4_566 . ?
C15 La2 C12 75.0(2) . . ?
C15 La2 C12 75.0(2) 4_566 4_566 ?
C15 La2 C14 108.9(2) . 4_566 ?
C15 La2 C14 108.9(2) 4_566 . ?
C15 La2 C14 29.61(19) 4_566 4_566 ?
C15 La2 C14 29.62(19) . . ?
C15 La2 C9 55.57(19) . . ?
C15 La2 C9 55.57(19) 4_566 4_566 ?
C15 La2 C9 97.92(19) 4_566 . ?
C15 La2 C9 97.92(19) . 4_566 ?
C15 La2 C15 88.9(3) . 4_566 ?
C7 La1 C7 93.9(3) 3_656 . ?
C7 La1 C6 29.9(2) . . ?
C7 La1 C6 113.1(2) . 3_656 ?
C7 La1 C6 113.1(2) 3_656 . ?
C7 La1 C6 29.9(2) 3_656 3_656 ?
C7 La1 C8 90.64(18) 3_656 . ?
C7 La1 C8 29.59(19) . . ?
C7 La1 C8 90.64(18) . 3_656 ?
C7 La1 C8 29.59(19) 3_656 3_656 ?
C7 La1 C3 156.5(2) . 3_656 ?
C7 La1 C3 82.2(2) . . ?
C7 La1 C3 82.2(2) 3_656 3_656 ?
C7 La1 C3 156.5(2) 3_656 . ?
C7 La1 C2 127.1(2) . 3_656 ?
C7 La1 C2 74.6(2) . . ?
C7 La1 C2 127.1(2) 3_656 . ?
C7 La1 C2 74.6(2) 3_656 3_656 ?
C7 La1 C5 139.0(2) . 3_656 ?
C7 La1 C5 55.24(19) . . ?
C7 La1 C5 139.0(2) 3_656 . ?
C7 La1 C5 55.24(19) 3_656 3_656 ?
C7 La1 C4 75.2(2) . . ?
C7 La1 C4 168.1(2) . 3_656 ?
C7 La1 C4 168.1(2) 3_656 . ?
C7 La1 C4 75.2(2) 3_656 3_656 ?
C7 La1 C1 55.46(19) . . ?
C7 La1 C1 102.53(19) 3_656 . ?
C6 La1 C6 139.3(3) 3_656 . ?
C6 La1 C8 56.21(19) 3_656 3_656 ?
C6 La1 C8 96.86(19) . 3_656 ?
C6 La1 C8 56.21(19) . . ?
C6 La1 C8 96.86(19) 3_656 . ?
C6 La1 C3 73.9(2) 3_656 3_656 ?
C6 La1 C3 73.9(2) . . ?
C6 La1 C3 132.4(2) 3_656 . ?
C6 La1 C3 132.4(2) . 3_656 ?
C6 La1 C2 81.8(2) . . ?
C6 La1 C2 108.4(2) 3_656 . ?
C6 La1 C2 81.8(2) 3_656 3_656 ?
C6 La1 C2 108.4(2) . 3_656 ?
C6 La1 C5 167.4(2) 3_656 . ?
C6 La1 C5 28.1(2) 3_656 3_656 ?
C6 La1 C5 28.1(2) . . ?
C6 La1 C5 167.4(2) . 3_656 ?
C6 La1 C4 55.0(2) 3_656 3_656 ?
C6 La1 C4 55.0(2) . . ?
C6 La1 C4 160.4(2) 3_656 . ?
C6 La1 C4 160.4(2) . 3_656 ?
C6 La1 C1 75.3(2) . . ?
C6 La1 C1 94.4(2) 3_656 . ?
C8 La1 C8 102.1(2) 3_656 . ?
C8 La1 C5 115.8(2) 3_656 . ?
C8 La1 C5 115.8(2) . 3_656 ?
C8 La1 C5 74.61(19) . . ?
C8 La1 C5 74.61(19) 3_656 3_656 ?
C8 La1 C4 82.2(2) . . ?
C8 La1 C4 143.2(2) 3_656 . ?
C8 La1 C4 82.2(2) 3_656 3_656 ?
C8 La1 C4 143.2(2) . 3_656 ?
C8 La1 C1 28.38(18) . . ?
C8 La1 C1 123.89(18) 3_656 . ?
C3 La1 C8 74.5(2) 3_656 3_656 ?
C3 La1 C8 170.6(2) 3_656 . ?
C3 La1 C8 74.5(2) . . ?
C3 La1 C8 170.6(2) . 3_656 ?
C3 La1 C3 110.2(3) 3_656 . ?
C3 La1 C2 29.6(2) 3_656 3_656 ?
C3 La1 C2 29.6(2) . . ?
C3 La1 C2 125.9(2) 3_656 . ?
C3 La1 C2 125.9(2) . 3_656 ?
C3 La1 C5 114.8(2) 3_656 . ?
C3 La1 C5 114.8(2) . 3_656 ?
C3 La1 C5 55.0(3) . . ?
C3 La1 C5 55.0(3) 3_656 3_656 ?
C3 La1 C4 28.5(2) 3_656 3_656 ?
C3 La1 C4 105.8(2) 3_656 . ?
C3 La1 C4 105.8(2) . 3_656 ?
C3 La1 C4 28.5(2) . . ?
C3 La1 C1 56.3(2) . . ?
C3 La1 C1 148.0(2) 3_656 . ?
C2 La1 C8 152.83(18) 3_656 . ?
C2 La1 C8 54.59(18) 3_656 3_656 ?
C2 La1 C8 54.59(18) . . ?
C2 La1 C8 152.83(18) . 3_656 ?
C2 La1 C2 151.4(3) 3_656 . ?
C2 La1 C5 74.6(2) . . ?
C2 La1 C5 74.6(2) 3_656 3_656 ?
C2 La1 C5 101.5(2) 3_656 . ?
C2 La1 C5 101.5(2) . 3_656 ?
C2 La1 C4 107.9(2) . 3_656 ?
C2 La1 C4 55.4(2) . . ?
C2 La1 C4 55.4(2) 3_656 3_656 ?
C2 La1 C4 107.9(2) 3_656 . ?
C2 La1 C1 176.0(2) 3_656 . ?
C2 La1 C1 29.42(17) . . ?
C5 La1 C5 164.5(3) 3_656 . ?
C5 La1 C4 136.6(2) 3_656 . ?
C5 La1 C4 29.5(2) . . ?
C5 La1 C4 29.5(2) 3_656 3_656 ?
C5 La1 C4 136.6(2) . 3_656 ?
C5 La1 C1 101.5(2) 3_656 . ?
C5 La1 C1 82.5(2) . . ?
C4 La1 C4 116.0(3) 3_656 . ?
C4 La1 C1 121.4(2) 3_656 . ?
C4 La1 C1 75.5(2) . . ?
C7 K1 C10 116.37(17) . . ?
C7 K1 C6 27.61(18) . . ?
C7 K1 C8 26.45(17) . . ?
C7 K1 C3 63.80(17) . . ?
C7 K1 C11 139.28(18) . . ?
C7 K1 C16 89.92(18) . . ?
C7 K1 C2 58.96(16) . . ?
C7 K1 C13 148.21(19) . . ?
C7 K1 C12 159.28(18) . . ?
C7 K1 C14 121.8(2) . . ?
C7 K1 C5 49.18(18) . . ?
C7 K1 C9 97.15(17) . . ?
C7 K1 C15 99.08(19) . . ?
C7 K1 C4 62.06(17) . . ?
C7 K1 C1 46.22(17) . . ?
C10 K1 C3 179.39(18) . . ?
C10 K1 C2 158.70(16) . . ?
C10 K1 C4 157.93(18) . . ?
C10 K1 C1 138.14(16) . . ?
C6 K1 C10 122.31(19) . . ?
C6 K1 C8 50.32(17) . . ?
C6 K1 C3 57.54(19) . . ?
C6 K1 C11 142.58(19) . . ?
C6 K1 C16 81.56(19) . . ?
C6 K1 C2 64.54(18) . . ?
C6 K1 C13 123.14(19) . . ?
C6 K1 C12 144.81(18) . . ?
C6 K1 C5 24.93(19) . . ?
C6 K1 C9 98.78(19) . . ?
C6 K1 C15 80.15(19) . . ?
C6 K1 C4 45.35(19) . . ?
C6 K1 C1 62.75(17) . . ?
C8 K1 C10 122.97(16) . . ?
C8 K1 C3 57.47(16) . . ?
C8 K1 C11 139.97(16) . . ?
C8 K1 C2 42.87(15) . . ?
C8 K1 C12 161.74(18) . . ?
C8 K1 C5 64.63(18) . . ?
C8 K1 C9 111.82(16) . . ?
C8 K1 C4 66.60(16) . . ?
C8 K1 C1 23.12(16) . . ?
C11 K1 C10 23.13(15) . . ?
C11 K1 C3 156.76(17) . . ?
C11 K1 C2 152.26(16) . . ?
C11 K1 C4 153.41(17) . . ?
C11 K1 C1 144.82(16) . . ?
C16 K1 C10 45.24(16) . . ?
C16 K1 C8 112.54(17) . . ?
C16 K1 C3 134.33(18) . . ?
C16 K1 C11 61.18(16) . . ?
C16 K1 C2 146.02(17) . . ?
C16 K1 C12 70.02(16) . . ?
C16 K1 C5 91.9(2) . . ?
C16 K1 C9 24.61(16) . . ?
C16 K1 C4 113.67(19) . . ?
C16 K1 C1 135.37(16) . . ?
C2 K1 C3 21.91(17) . . ?
C13 K1 C10 61.38(17) . . ?
C13 K1 C8 173.07(18) . . ?
C13 K1 C3 118.14(18) . . ?
C13 K1 C11 46.05(17) . . ?
C13 K1 C16 66.06(17) . . ?
C13 K1 C2 134.81(17) . . ?
C13 K1 C12 25.13(18) . . ?
C13 K1 C5 108.46(19) . . ?
C13 K1 C9 69.95(16) . . ?
C13 K1 C4 107.37(18) . . ?
C13 K1 C1 156.50(18) . . ?
C12 K1 C10 45.15(16) . . ?
C12 K1 C3 134.56(18) . . ?
C12 K1 C11 24.11(17) . . ?
C12 K1 C2 141.76(16) . . ?
C12 K1 C9 62.43(16) . . ?
C12 K1 C4 130.14(18) . . ?
C12 K1 C1 151.80(17) . . ?
C14 K1 C10 67.66(18) . . ?
C14 K1 C6 97.4(2) . . ?
C14 K1 C8 147.6(2) . . ?
C14 K1 C3 111.73(19) . . ?
C14 K1 C11 62.18(18) . . ?
C14 K1 C16 50.03(17) . . ?
C14 K1 C2 133.42(18) . . ?
C14 K1 C13 26.41(19) . . ?
C14 K1 C12 48.30(19) . . ?
C14 K1 C5 87.0(2) . . ?
C14 K1 C9 64.54(17) . . ?
C14 K1 C15 27.30(18) . . ?
C14 K1 C4 93.9(2) . . ?
C14 K1 C1 152.61(19) . . ?
C5 K1 C10 137.13(19) . . ?
C5 K1 C3 42.47(19) . . ?
C5 K1 C11 147.51(19) . . ?
C5 K1 C2 58.22(19) . . ?
C5 K1 C12 133.55(19) . . ?
C5 K1 C9 114.38(19) . . ?
C5 K1 C4 23.82(19) . . ?
C5 K1 C1 67.14(18) . . ?
C9 K1 C10 23.69(16) . . ?
C9 K1 C3 156.08(18) . . ?
C9 K1 C11 44.95(16) . . ?
C9 K1 C2 154.60(15) . . ?
C9 K1 C4 137.42(18) . . ?
C9 K1 C1 133.44(16) . . ?
C15 K1 C10 61.54(16) . . ?
C15 K1 C8 125.37(18) . . ?
C15 K1 C3 117.89(18) . . ?
C15 K1 C11 68.03(16) . . ?
C15 K1 C16 26.07(16) . . ?
C15 K1 C2 137.72(17) . . ?
C15 K1 C13 50.44(18) . . ?
C15 K1 C12 65.16(18) . . ?
C15 K1 C5 79.9(2) . . ?
C15 K1 C9 47.63(16) . . ?
C15 K1 C4 96.49(19) . . ?
C15 K1 C1 142.87(18) . . ?
C4 K1 C3 21.53(18) . . ?
C4 K1 C2 42.03(17) . . ?
C1 K1 C3 42.44(16) . . ?
C1 K1 C2 22.60(14) . . ?
C1 K1 C4 58.76(17) . . ?
C9 Si3 C38 110.4(3) . . ?
C35 Si3 C9 114.6(3) . . ?
C35 Si3 C38 105.2(4) . . ?
C41 Si3 C9 108.3(3) . . ?
C41 Si3 C38 107.8(4) . . ?
C41 Si3 C35 110.3(4) . . ?
C20 Si1 C17 106.5(3) . . ?
C20 Si1 C1 108.2(3) . . ?
C17 Si1 C1 110.1(3) . . ?
C23 Si1 C20 106.4(3) . . ?
C23 Si1 C17 112.8(4) . . ?
C23 Si1 C1 112.4(3) . . ?
La1 C7 K1 117.7(2) . . ?
La1 C7 H7 127.1 . . ?
K1 C7 H7 114.9 . . ?
C6 C7 La1 75.3(4) . . ?
C6 C7 K1 76.4(4) . . ?
C6 C7 H7 112.5 . . ?
C6 C7 C8 134.9(6) . . ?
C8 C7 La1 78.0(4) . . ?
C8 C7 K1 85.0(4) . . ?
C8 C7 H7 112.5 . . ?
La2 C10 La2 0.0 4_566 . ?
La2 C10 K1 98.8(2) 4_566 . ?
La2 C10 K1 98.8(2) . . ?
La2 C10 H10 129.6 . . ?
La2 C10 H10 129.6 4_566 . ?
K1 C10 H10 131.6 . . ?
C11 C10 La2 77.0(4) . 4_566 ?
C11 C10 La2 77.0(4) . . ?
C11 C10 K1 77.9(4) . . ?
C11 C10 H10 110.7 . . ?
C11 C10 C9 138.6(7) . . ?
C9 C10 La2 77.0(4) . . ?
C9 C10 La2 77.0(4) . 4_566 ?
C9 C10 K1 75.0(4) . . ?
C9 C10 H10 110.7 . . ?
La1 C6 K1 117.3(2) . . ?
La1 C6 H6 128.7 . . ?
K1 C6 H6 113.3 . . ?
C7 C6 La1 74.8(4) . . ?
C7 C6 K1 76.0(4) . . ?
C7 C6 H6 111.5 . . ?
C5 C6 La1 78.7(5) . . ?
C5 C6 K1 87.2(4) . . ?
C5 C6 C7 137.1(7) . . ?
C5 C6 H6 111.5 . . ?
La1 C8 K1 109.24(18) . . ?
La1 C8 H8 134.1 . . ?
K1 C8 H8 114.8 . . ?
C7 C8 La1 72.4(4) . . ?
C7 C8 K1 68.6(3) . . ?
C7 C8 H8 112.1 . . ?
C1 C8 La1 77.2(4) . . ?
C1 C8 K1 92.9(4) . . ?
C1 C8 C7 135.8(6) . . ?
C1 C8 H8 112.1 . . ?
La1 C3 K1 96.0(2) . . ?
La1 C3 H3 126.0 . . ?
K1 C3 H3 138.0 . . ?
C2 C3 La1 77.1(4) . . ?
C2 C3 K1 78.1(5) . . ?
C2 C3 H3 110.8 . . ?
C4 C3 La1 78.7(5) . . ?
C4 C3 K1 71.2(5) . . ?
C4 C3 H3 110.8 . . ?
C4 C3 C2 138.3(7) . . ?
Si1 C20 H20 106.2 . . ?
C21 C20 Si1 112.7(5) . . ?
C21 C20 H20 106.2 . . ?
C21 C20 C22 111.3(7) . . ?
C22 C20 Si1 113.5(5) . . ?
C22 C20 H20 106.2 . . ?
La2 C11 La2 0.0 4_566 . ?
La2 C11 K1 98.50(19) . . ?
La2 C11 K1 98.50(19) 4_566 . ?
La2 C11 H11 131.5 . . ?
La2 C11 H11 131.5 4_566 . ?
K1 C11 H11 130.0 . . ?
C10 C11 La2 74.4(4) . . ?
C10 C11 La2 74.4(4) . 4_566 ?
C10 C11 K1 79.0(4) . . ?
C10 C11 H11 111.3 . . ?
C10 C11 C12 137.3(7) . . ?
C12 C11 La2 77.7(4) . 4_566 ?
C12 C11 La2 77.7(4) . . ?
C12 C11 K1 73.9(4) . . ?
C12 C11 H11 111.3 . . ?
La2 C16 La2 0.000(14) 4_566 . ?
La2 C16 K1 106.47(19) . . ?
La2 C16 K1 106.47(19) 4_566 . ?
La2 C16 H16 131.3 . . ?
La2 C16 H16 131.3 4_566 . ?
K1 C16 H16 121.3 . . ?
C9 C16 La2 77.0(4) . . ?
C9 C16 La2 77.0(4) . 4_566 ?
C9 C16 K1 86.8(4) . . ?
C9 C16 H16 112.2 . . ?
C15 C16 La2 74.1(4) . 4_566 ?
C15 C16 La2 74.1(4) . . ?
C15 C16 K1 70.3(4) . . ?
C15 C16 H16 112.2 . . ?
C15 C16 C9 135.6(6) . . ?
La1 C2 K1 95.6(2) . . ?
La1 C2 H2 132.8 . . ?
K1 C2 H2 131.5 . . ?
C3 C2 La1 73.2(4) . . ?
C3 C2 K1 80.0(5) . . ?
C3 C2 H2 112.4 . . ?
C3 C2 C1 135.3(7) . . ?
C1 C2 La1 76.8(4) . . ?
C1 C2 K1 70.7(4) . . ?
C1 C2 H2 112.4 . . ?
La2 C13 La2 0.0 4_566 . ?
La2 C13 K1 105.9(2) . . ?
La2 C13 K1 105.9(2) 4_566 . ?
La2 C13 H13 131.2 4_566 . ?
La2 C13 H13 131.2 . . ?
K1 C13 H13 121.9 . . ?
C12 C13 La2 77.4(4) . 4_566 ?
C12 C13 La2 77.4(4) . . ?
C12 C13 K1 85.6(4) . . ?
C12 C13 H13 112.8 . . ?
C14 C13 La2 73.0(4) . . ?
C14 C13 La2 73.0(4) . 4_566 ?
C14 C13 K1 70.5(4) . . ?
C14 C13 H13 112.8 . . ?
C14 C13 C12 134.4(6) . . ?
Si1 C17 H17 106.5 . . ?
C18 C17 Si1 111.8(5) . . ?
C18 C17 H17 106.5 . . ?
C19 C17 Si1 115.7(5) . . ?
C19 C17 H17 106.5 . . ?
C19 C17 C18 109.2(6) . . ?
La2 C12 La2 0.0 4_566 . ?
La2 C12 K1 99.7(2) 4_566 . ?
La2 C12 K1 99.7(2) . . ?
C11 C12 La2 73.3(4) . . ?
C11 C12 La2 73.3(4) . 4_566 ?
C11 C12 K1 82.0(4) . . ?
C11 C12 C13 131.0(6) . . ?
C11 C12 Si4A 118.7(6) . . ?
C11 C12 Si4B 109.6(6) . . ?
C13 C12 La2 73.6(4) . . ?
C13 C12 La2 73.6(4) . 4_566 ?
C13 C12 K1 69.2(4) . . ?
C13 C12 Si4A 109.7(5) . . ?
C13 C12 Si4B 119.4(5) . . ?
Si4A C12 La2 141.3(4) . . ?
Si4A C12 La2 141.3(4) . 4_566 ?
Si4A C12 K1 117.9(3) . . ?
Si4B C12 La2 130.9(4) . . ?
Si4B C12 K1 129.4(3) . . ?
La2 C14 La2 0.000(18) 4_566 . ?
La2 C14 K1 112.1(2) . . ?
La2 C14 K1 112.1(2) 4_566 . ?
La2 C14 H14 129.6 . . ?
La2 C14 H14 129.6 4_566 . ?
K1 C14 H14 118.1 . . ?
C13 C14 La2 77.9(4) . 4_566 ?
C13 C14 La2 77.9(4) . . ?
C13 C14 K1 83.1(4) . . ?
C13 C14 H14 111.7 . . ?
C13 C14 C15 136.5(7) . . ?
C15 C14 La2 74.8(4) . . ?
C15 C14 La2 74.8(4) . 4_566 ?
C15 C14 K1 76.8(4) . . ?
C15 C14 H14 111.7 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
La1 C5 K1 108.3(2) . . ?
La1 C5 H5 133.8 . . ?
K1 C5 H5 116.2 . . ?
C6 C5 La1 73.2(4) . . ?
C6 C5 K1 67.8(4) . . ?
C6 C5 H5 112.6 . . ?
C6 C5 C4 134.7(8) . . ?
C4 C5 La1 75.9(5) . . ?
C4 C5 K1 92.1(5) . . ?
C4 C5 H5 112.6 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
La2 C9 La2 0.000(18) 4_566 . ?
La2 C9 K1 99.86(17) . . ?
La2 C9 K1 99.86(17) 4_566 . ?
Si3 C9 La2 133.0(3) . 4_566 ?
Si3 C9 La2 133.0(3) . . ?
Si3 C9 K1 127.0(3) . . ?
C10 C9 La2 73.9(4) . 4_566 ?
C10 C9 La2 73.9(4) . . ?
C10 C9 K1 81.3(4) . . ?
C10 C9 Si3 111.7(5) . . ?
C10 C9 C16 130.6(6) . . ?
C16 C9 La2 73.9(3) . 4_566 ?
C16 C9 La2 73.9(3) . . ?
C16 C9 K1 68.6(4) . . ?
C16 C9 Si3 117.6(5) . . ?
La2 C15 La2 0.000(14) 4_566 . ?
La2 C15 K1 112.1(2) 4_566 . ?
La2 C15 K1 112.1(2) . . ?
La2 C15 H15 129.6 . . ?
La2 C15 H15 129.6 4_566 . ?
K1 C15 H15 118.2 . . ?
C16 C15 La2 76.7(4) . . ?
C16 C15 La2 76.7(4) . 4_566 ?
C16 C15 K1 83.6(4) . . ?
C16 C15 C14 135.9(7) . . ?
C16 C15 H15 112.1 . . ?
C14 C15 La2 75.6(4) . . ?
C14 C15 La2 75.6(4) . 4_566 ?
C14 C15 K1 75.9(4) . . ?
C14 C15 H15 112.1 . . ?
Si1 C23 H23 106.2 . . ?
C24 C23 Si1 114.6(6) . . ?
C24 C23 H23 106.2 . . ?
C25 C23 Si1 113.7(6) . . ?
C25 C23 C24 109.3(8) . . ?
C25 C23 H23 106.2 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
La1 C4 K1 99.05(19) . . ?
C3 C4 La1 72.7(5) . . ?
C3 C4 K1 87.3(5) . . ?
C3 C4 C5 131.8(7) . . ?
C3 C4 Si2B 104.6(6) . . ?
C3 C4 Si2A 117.8(6) . . ?
C5 C4 La1 74.6(4) . . ?
C5 C4 K1 64.1(4) . . ?
C5 C4 Si2B 123.6(7) . . ?
C5 C4 Si2A 110.2(6) . . ?
Si2B C4 La1 131.3(5) . . ?
Si2B C4 K1 129.6(5) . . ?
Si2A C4 La1 138.3(4) . . ?
Si2A C4 K1 120.7(4) . . ?
Si3 C38 H38A 104.8 . . ?
Si3 C38 H38 104.0 . . ?
C39A C38 Si3 120.9(10) . . ?
C39A C38 H38A 104.8 . . ?
C39A C38 C40A 108.3(10) . . ?
C40A C38 Si3 111.7(8) . . ?
C40A C38 H38A 104.8 . . ?
C40B C38 Si3 121.3(10) . . ?
C40B C38 H38 104.0 . . ?
C40B C38 C39B 109.7(14) . . ?
C39B C38 Si3 112.0(11) . . ?
C39B C38 H38 104.0 . . ?
La1 C1 K1 99.49(19) . . ?
Si1 C1 La1 140.6(3) . . ?
Si1 C1 K1 119.4(3) . . ?
C8 C1 La1 74.4(4) . . ?
C8 C1 K1 64.0(4) . . ?
C8 C1 Si1 116.0(5) . . ?
C8 C1 C2 131.7(7) . . ?
C2 C1 La1 73.8(4) . . ?
C2 C1 K1 86.7(5) . . ?
C2 C1 Si1 111.7(5) . . ?
Si3 C35 H35 105.0 . . ?
C36 C35 Si3 115.5(6) . . ?
C36 C35 H35 105.0 . . ?
C37 C35 Si3 114.7(6) . . ?
C37 C35 H35 105.0 . . ?
C37 C35 C36 110.3(8) . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si3 C41 H41 106.3 . . ?
C43 C41 Si3 114.5(6) . . ?
C43 C41 H41 106.3 . . ?
C43 C41 C42 109.9(8) . . ?
C42 C41 Si3 113.1(7) . . ?
C42 C41 H41 106.3 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C38 C39A H39A 109.5 . . ?
C38 C39A H39B 109.5 . . ?
C38 C39A H39C 109.5 . . ?
H39A C39A H39B 109.5 . . ?
H39A C39A H39C 109.5 . . ?
H39B C39A H39C 109.5 . . ?
C38 C40A H40A 109.5 . . ?
C38 C40A H40B 109.5 . . ?
C38 C40A H40C 109.5 . . ?
H40A C40A H40B 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
C38 C40B H40D 109.5 . . ?
C38 C40B H40E 109.5 . . ?
C38 C40B H40F 109.5 . . ?
H40D C40B H40E 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
C38 C39B H39D 109.5 . . ?
C38 C39B H39E 109.5 . . ?
C38 C39B H39F 109.5 . . ?
H39D C39B H39E 109.5 . . ?
H39D C39B H39F 109.5 . . ?
H39E C39B H39F 109.5 . . ?
C12 Si4A C44A 111.1(10) . . ?
C12 Si4A C50A 105.0(10) . . ?
C47A Si4A C12 111.0(8) . . ?
C47A Si4A C44A 105.5(14) . . ?
C47A Si4A C50A 110.2(16) . . ?
C44A Si4A C50A 114.2(14) . . ?
C50B Si4B C12 116.6(12) . . ?
C50B Si4B C47B 111.6(13) . . ?
C50B Si4B C44B 97.0(12) . . ?
C47B Si4B C12 113.0(6) . . ?
C47B Si4B C44B 111.6(9) . . ?
C44B Si4B C12 105.6(7) . . ?
Si4B C50B H50B 108.5 . . ?
C52B C50B Si4B 124(3) . . ?
C52B C50B H50B 108.5 . . ?
C52B C50B C51B 105(3) . . ?
C51B C50B Si4B 101(2) . . ?
C51B C50B H50B 108.5 . . ?
H51A C51A H51B 109.5 . . ?
H51A C51A H51C 109.5 . . ?
H51B C51A H51C 109.5 . . ?
C50A C51A H51A 109.5 . . ?
C50A C51A H51B 109.5 . . ?
C50A C51A H51C 109.5 . . ?
Si4B C47B H47B 106.4 . . ?
C49B C47B Si4B 115.2(11) . . ?
C49B C47B H47B 106.4 . . ?
C49B C47B C48B 109.3(12) . . ?
C48B C47B Si4B 112.6(11) . . ?
C48B C47B H47B 106.4 . . ?
C50B C52B H52A 109.5 . . ?
C50B C52B H52B 109.5 . . ?
C50B C52B H52C 109.5 . . ?
H52A C52B H52B 109.5 . . ?
H52A C52B H52C 109.5 . . ?
H52B C52B H52C 109.5 . . ?
H46A C46B H46B 109.5 . . ?
H46A C46B H46C 109.5 . . ?
H46B C46B H46C 109.5 . . ?
C44B C46B H46A 109.5 . . ?
C44B C46B H46B 109.5 . . ?
C44B C46B H46C 109.5 . . ?
C47B C49B H49A 109.5 . . ?
C47B C49B H49B 109.5 . . ?
C47B C49B H49C 109.5 . . ?
H49A C49B H49B 109.5 . . ?
H49A C49B H49C 109.5 . . ?
H49B C49B H49C 109.5 . . ?
Si4B C44B H44B 106.5 . . ?
C46B C44B Si4B 114.9(16) . . ?
C46B C44B H44B 106.5 . . ?
C46B C44B C45B 104.1(15) . . ?
C45B C44B Si4B 117.6(15) . . ?
C45B C44B H44B 106.5 . . ?
H49D C49A H49E 109.5 . . ?
H49D C49A H49F 109.5 . . ?
H49E C49A H49F 109.5 . . ?
C47A C49A H49D 109.5 . . ?
C47A C49A H49E 109.5 . . ?
C47A C49A H49F 109.5 . . ?
C47B C48B H48A 109.5 . . ?
C47B C48B H48B 109.5 . . ?
C47B C48B H48C 109.5 . . ?
H48A C48B H48B 109.5 . . ?
H48A C48B H48C 109.5 . . ?
H48B C48B H48C 109.5 . . ?
H48D C48A H48E 109.5 . . ?
H48D C48A H48F 109.5 . . ?
H48E C48A H48F 109.5 . . ?
C47A C48A H48D 109.5 . . ?
C47A C48A H48E 109.5 . . ?
C47A C48A H48F 109.5 . . ?
Si4A C47A H47A 104.9 . . ?
C49A C47A Si4A 112.1(16) . . ?
C49A C47A H47A 104.9 . . ?
C48A C47A Si4A 117.7(19) . . ?
C48A C47A C49A 111(2) . . ?
C48A C47A H47A 104.9 . . ?
C44B C45B H45A 109.5 . . ?
C44B C45B H45B 109.5 . . ?
C44B C45B H45C 109.5 . . ?
H45A C45B H45B 109.5 . . ?
H45A C45B H45C 109.5 . . ?
H45B C45B H45C 109.5 . . ?
Si4A C44A H44A 106.0 . . ?
C46A C44A Si4A 118(2) . . ?
C46A C44A H44A 106.0 . . ?
C46A C44A C45A 110(2) . . ?
C45A C44A Si4A 110.6(15) . . ?
C45A C44A H44A 106.0 . . ?
C44A C46A H46D 109.5 . . ?
C44A C46A H46E 109.5 . . ?
C44A C46A H46F 109.5 . . ?
H46D C46A H46E 109.5 . . ?
H46D C46A H46F 109.5 . . ?
H46E C46A H46F 109.5 . . ?
C44A C45A H45D 109.5 . . ?
C44A C45A H45E 109.5 . . ?
C44A C45A H45F 109.5 . . ?
H45D C45A H45E 109.5 . . ?
H45D C45A H45F 109.5 . . ?
H45E C45A H45F 109.5 . . ?
Si4A C50A H50A 99.6 . . ?
C51A C50A Si4A 133(3) . . ?
C51A C50A H50A 99.6 . . ?
C51A C50A C52A 122(3) . . ?
C52A C50A Si4A 96(3) . . ?
C52A C50A H50A 99.6 . . ?
C50B C51B H51D 109.5 . . ?
C50B C51B H51E 109.5 . . ?
C50B C51B H51F 109.5 . . ?
H51D C51B H51E 109.5 . . ?
H51D C51B H51F 109.5 . . ?
H51E C51B H51F 109.5 . . ?
C50A C52A H52D 109.5 . . ?
C50A C52A H52E 109.5 . . ?
C50A C52A H52F 109.5 . . ?
H52D C52A H52E 109.5 . . ?
H52D C52A H52F 109.5 . . ?
H52E C52A H52F 109.5 . . ?
C32A Si2B C4 116.2(10) . . ?
C32A Si2B C26A 110.8(12) . . ?
C29A Si2B C4 113.9(9) . . ?
C29A Si2B C32A 104.3(13) . . ?
C29A Si2B C26A 112.9(11) . . ?
C26A Si2B C4 99.2(8) . . ?
C4 Si2A C26B 115.4(6) . . ?
C32B Si2A C4 108.1(7) . . ?
C32B Si2A C26B 99.8(10) . . ?
C29B Si2A C4 113.4(6) . . ?
C29B Si2A C26B 101.6(8) . . ?
C29B Si2A C32B 118.0(10) . . ?
H28A C28B H28B 109.5 . . ?
H28A C28B H28C 109.5 . . ?
H28B C28B H28C 109.5 . . ?
C26B C28B H28A 109.5 . . ?
C26B C28B H28B 109.5 . . ?
C26B C28B H28C 109.5 . . ?
H30A C30B H30B 109.5 . . ?
H30A C30B H30C 109.5 . . ?
H30B C30B H30C 109.5 . . ?
C29B C30B H30A 109.5 . . ?
C29B C30B H30B 109.5 . . ?
C29B C30B H30C 109.5 . . ?
Si2A C26B H26B 104.6 . . ?
C28B C26B Si2A 116.2(12) . . ?
C28B C26B H26B 104.6 . . ?
C28B C26B C27B 116.4(15) . . ?
C27B C26B Si2A 109.0(11) . . ?
C27B C26B H26B 104.6 . . ?
H34A C34B H34B 109.5 . . ?
H34A C34B H34C 109.5 . . ?
H34B C34B H34C 109.5 . . ?
C32B C34B H34A 109.5 . . ?
C32B C34B H34B 109.5 . . ?
C32B C34B H34C 109.5 . . ?
C26B C27B H27A 109.5 . . ?
C26B C27B H27B 109.5 . . ?
C26B C27B H27C 109.5 . . ?
H27A C27B H27B 109.5 . . ?
H27A C27B H27C 109.5 . . ?
H27B C27B H27C 109.5 . . ?
H33A C33B H33B 109.5 . . ?
H33A C33B H33C 109.5 . . ?
H33B C33B H33C 109.5 . . ?
C32B C33B H33A 109.5 . . ?
C32B C33B H33B 109.5 . . ?
C32B C33B H33C 109.5 . . ?
Si2A C32B H32B 108.8 . . ?
C34B C32B Si2A 105.2(16) . . ?
C34B C32B H32B 108.8 . . ?
C33B C32B Si2A 120.9(17) . . ?
C33B C32B C34B 103.6(17) . . ?
C33B C32B H32B 108.8 . . ?
Si2A C29B H29B 108.2 . . ?
C30B C29B Si2A 111.1(13) . . ?
C30B C29B H29B 108.2 . . ?
C30B C29B C31B 110.6(14) . . ?
C31B C29B Si2A 110.3(11) . . ?
C31B C29B H29B 108.2 . . ?
C29B C31B H31A 109.5 . . ?
C29B C31B H31B 109.5 . . ?
C29B C31B H31C 109.5 . . ?
H31A C31B H31B 109.5 . . ?
H31A C31B H31C 109.5 . . ?
H31B C31B H31C 109.5 . . ?
Si2B C32A H32A 103.6 . . ?
C33A C32A Si2B 114.2(19) . . ?
C33A C32A H32A 103.6 . . ?
C33A C32A C34A 112(3) . . ?
C34A C32A Si2B 118(2) . . ?
C34A C32A H32A 103.6 . . ?
C32A C33A H33D 109.5 . . ?
C32A C33A H33E 109.5 . . ?
C32A C33A H33F 109.5 . . ?
H33D C33A H33E 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
C32A C34A H34D 109.5 . . ?
C32A C34A H34E 109.5 . . ?
C32A C34A H34F 109.5 . . ?
H34D C34A H34E 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
Si2B C29A H29A 104.0 . . ?
C31A C29A Si2B 121.2(18) . . ?
C31A C29A H29A 104.0 . . ?
C30A C29A Si2B 119.3(15) . . ?
C30A C29A H29A 104.0 . . ?
C30A C29A C31A 102(2) . . ?
C29A C31A H31D 109.5 . . ?
C29A C31A H31E 109.5 . . ?
C29A C31A H31F 109.5 . . ?
H31D C31A H31E 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
C29A C30A H30D 109.5 . . ?
C29A C30A H30E 109.5 . . ?
C29A C30A H30F 109.5 . . ?
H30D C30A H30E 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
Si2B C26A H26A 103.6 . . ?
C27A C26A Si2B 120(2) . . ?
C27A C26A H26A 103.6 . . ?
C27A C26A C28A 99(2) . . ?
C28A C26A Si2B 124(2) . . ?
C28A C26A H26A 103.6 . . ?
C26A C27A H27D 109.5 . . ?
C26A C27A H27E 109.5 . . ?
C26A C27A H27F 109.5 . . ?
H27D C27A H27E 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C26A C28A H28D 109.5 . . ?
C26A C28A H28E 109.5 . . ?
C26A C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C58 C57 H57 120.0 . . ?
C58 C57 C56 120.0 . . ?
C56 C57 H57 120.0 . . ?
C57 C58 H58 120.0 . . ?
C57 C58 C59 120.0 . . ?
C59 C58 H58 120.0 . . ?
C58 C59 H59 120.0 . . ?
C58 C59 C54 120.0 . . ?
C54 C59 H59 120.0 . . ?
C59 C54 C53 123.7(15) . . ?
C55 C54 C59 120.0 . . ?
C55 C54 C53 116.1(15) . . ?
C54 C55 H55 120.0 . . ?
C56 C55 C54 120.0 . . ?
C56 C55 H55 120.0 . . ?
C57 C56 H56 120.0 . . ?
C55 C56 C57 120.0 . . ?
C55 C56 H56 120.0 . . ?
C54 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
C54 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?

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 C10 C11 La2 0.000(1) . . . 4_566 ?
La2 C10 C11 La2 0.000(1) 4_566 . . . ?
La2 C10 C11 K1 102.16(15) 4_566 . . . ?
La2 C10 C11 K1 102.16(15) . . . . ?
La2 C10 C11 C12 51.0(8) 4_566 . . . ?
La2 C10 C11 C12 51.0(8) . . . . ?
La2 C10 C9 La2 0.000(0) 4_566 . . . ?
La2 C10 C9 La2 0.000(0) . . . 4_566 ?
La2 C10 C9 K1 -102.97(13) 4_566 . . . ?
La2 C10 C9 K1 -102.97(13) . . . . ?
La2 C10 C9 Si3 130.5(4) . . . . ?
La2 C10 C9 Si3 130.5(4) 4_566 . . . ?
La2 C10 C9 C16 -51.1(7) 4_566 . . . ?
La2 C10 C9 C16 -51.1(7) . . . . ?
La2 C11 C12 La2 0.000(1) 4_566 . . . ?
La2 C11 C12 La2 0.000(1) . . . 4_566 ?
La2 C11 C12 K1 102.72(15) . . . . ?
La2 C11 C12 K1 102.72(15) 4_566 . . . ?
La2 C11 C12 C13 49.4(7) . . . . ?
La2 C11 C12 C13 49.4(7) 4_566 . . . ?
La2 C11 C12 Si4A -139.8(5) 4_566 . . . ?
La2 C11 C12 Si4A -139.8(5) . . . . ?
La2 C11 C12 Si4B -128.2(4) 4_566 . . . ?
La2 C11 C12 Si4B -128.2(4) . . . . ?
La2 C16 C9 La2 0.000(1) . . . 4_566 ?
La2 C16 C9 La2 0.000(1) 4_566 . . . ?
La2 C16 C9 K1 107.73(15) . . . . ?
La2 C16 C9 K1 107.73(15) 4_566 . . . ?
La2 C16 C9 Si3 -130.6(4) . . . . ?
La2 C16 C9 Si3 -130.6(4) 4_566 . . . ?
La2 C16 C9 C10 51.1(7) . . . . ?
La2 C16 C9 C10 51.1(7) 4_566 . . . ?
La2 C16 C15 La2 0.000(1) . . . 4_566 ?
La2 C16 C15 La2 0.000(1) 4_566 . . . ?
La2 C16 C15 K1 -114.52(17) 4_566 . . . ?
La2 C16 C15 K1 -114.52(17) . . . . ?
La2 C16 C15 C14 -52.4(8) . . . . ?
La2 C16 C15 C14 -52.4(8) 4_566 . . . ?
La2 C13 C12 La2 0.000(1) 4_566 . . . ?
La2 C13 C12 La2 0.000(1) . . . 4_566 ?
La2 C13 C12 K1 -107.42(16) . . . . ?
La2 C13 C12 K1 -107.42(16) 4_566 . . . ?
La2 C13 C12 C11 -49.3(7) 4_566 . . . ?
La2 C13 C12 C11 -49.3(7) . . . . ?
La2 C13 C12 Si4A 139.3(4) 4_566 . . . ?
La2 C13 C12 Si4A 139.3(4) . . . . ?
La2 C13 C12 Si4B 128.1(5) . . . . ?
La2 C13 C12 Si4B 128.1(5) 4_566 . . . ?
La2 C13 C14 La2 0.000(1) 4_566 . . . ?
La2 C13 C14 La2 0.000(1) . . . 4_566 ?
La2 C13 C14 K1 114.42(17) . . . . ?
La2 C13 C14 K1 114.42(17) 4_566 . . . ?
La2 C13 C14 C15 51.9(8) . . . . ?
La2 C13 C14 C15 51.9(8) 4_566 . . . ?
La2 C12 Si4A C47A 14.1(14) . . . . ?
La2 C12 Si4A C47A 14.1(14) 4_566 . . . ?
La2 C12 Si4A C44A 131.2(12) 4_566 . . . ?
La2 C12 Si4A C44A 131.2(12) . . . . ?
La2 C12 Si4A C50A -104.9(13) . . . . ?
La2 C12 Si4A C50A -104.9(13) 4_566 . . . ?
La2 C14 C15 La2 0.000(0) . . . 4_566 ?
La2 C14 C15 La2 0.000(0) 4_566 . . . ?
La2 C14 C15 K1 117.67(18) . . . . ?
La2 C14 C15 K1 117.67(18) 4_566 . . . ?
La2 C14 C15 C16 52.7(8) 4_566 . . . ?
La2 C14 C15 C16 52.7(8) . . . . ?
La1 C7 C6 K1 123.91(18) . . . . ?
La1 C7 C6 C5 53.8(9) . . . . ?
La1 C7 C8 K1 -119.71(17) . . . . ?
La1 C7 C8 C1 -48.8(8) . . . . ?
La1 C6 C5 K1 118.57(19) . . . . ?
La1 C6 C5 C4 48.9(9) . . . . ?
La1 C8 C1 K1 -109.08(17) . . . . ?
La1 C8 C1 Si1 139.2(4) . . . . ?
La1 C8 C1 C2 -50.5(8) . . . . ?
La1 C3 C2 K1 99.03(17) . . . . ?
La1 C3 C2 C1 49.9(10) . . . . ?
La1 C3 C4 K1 -100.36(16) . . . . ?
La1 C3 C4 C5 -49.4(9) . . . . ?
La1 C3 C4 Si2B 129.3(5) . . . . ?
La1 C3 C4 Si2A 136.0(6) . . . . ?
La1 C2 C1 K1 100.89(16) . . . . ?
La1 C2 C1 Si1 -138.7(4) . . . . ?
La1 C2 C1 C8 50.7(8) . . . . ?
La1 C5 C4 K1 108.4(2) . . . . ?
La1 C5 C4 C3 48.8(9) . . . . ?
La1 C5 C4 Si2B -129.7(7) . . . . ?
La1 C5 C4 Si2A -136.4(5) . . . . ?
K1 C7 C6 La1 -123.91(18) . . . . ?
K1 C7 C6 C5 -70.1(9) . . . . ?
K1 C7 C8 La1 119.71(17) . . . . ?
K1 C7 C8 C1 70.9(8) . . . . ?
K1 C10 C11 La2 -102.16(15) . . . . ?
K1 C10 C11 La2 -102.16(15) . . . 4_566 ?
K1 C10 C11 C12 -51.2(8) . . . . ?
K1 C10 C9 La2 102.97(13) . . . . ?
K1 C10 C9 La2 102.97(13) . . . 4_566 ?
K1 C10 C9 Si3 -126.5(4) . . . . ?
K1 C10 C9 C16 51.9(7) . . . . ?
K1 C6 C5 La1 -118.57(19) . . . . ?
K1 C6 C5 C4 -69.7(9) . . . . ?
K1 C8 C1 La1 109.08(17) . . . . ?
K1 C8 C1 Si1 -111.7(4) . . . . ?
K1 C8 C1 C2 58.6(8) . . . . ?
K1 C3 C2 La1 -99.03(17) . . . . ?
K1 C3 C2 C1 -49.1(9) . . . . ?
K1 C3 C4 La1 100.36(16) . . . . ?
K1 C3 C4 C5 51.0(9) . . . . ?
K1 C3 C4 Si2B -130.3(6) . . . . ?
K1 C3 C4 Si2A -123.6(6) . . . . ?
K1 C11 C12 La2 -102.72(15) . . . . ?
K1 C11 C12 La2 -102.72(15) . . . 4_566 ?
K1 C11 C12 C13 -53.3(7) . . . . ?
K1 C11 C12 Si4A 117.4(5) . . . . ?
K1 C11 C12 Si4B 129.1(4) . . . . ?
K1 C16 C9 La2 -107.73(15) . . . 4_566 ?
K1 C16 C9 La2 -107.73(15) . . . . ?
K1 C16 C9 Si3 121.7(4) . . . . ?
K1 C16 C9 C10 -56.6(7) . . . . ?
K1 C16 C15 La2 114.52(17) . . . . ?
K1 C16 C15 La2 114.52(17) . . . 4_566 ?
K1 C16 C15 C14 62.1(8) . . . . ?
K1 C2 C1 La1 -100.89(16) . . . . ?
K1 C2 C1 Si1 120.5(4) . . . . ?
K1 C2 C1 C8 -50.2(7) . . . . ?
K1 C13 C12 La2 107.42(16) . . . 4_566 ?
K1 C13 C12 La2 107.42(16) . . . . ?
K1 C13 C12 C11 58.1(7) . . . . ?
K1 C13 C12 Si4A -113.3(4) . . . . ?
K1 C13 C12 Si4B -124.4(5) . . . . ?
K1 C13 C14 La2 -114.42(17) . . . . ?
K1 C13 C14 La2 -114.42(17) . . . 4_566 ?
K1 C13 C14 C15 -62.5(8) . . . . ?
K1 C12 Si4A C47A -150.4(11) . . . . ?
K1 C12 Si4A C44A -33.3(13) . . . . ?
K1 C12 Si4A C50A 90.6(12) . . . . ?
K1 C14 C15 La2 -117.67(18) . . . . ?
K1 C14 C15 La2 -117.67(18) . . . 4_566 ?
K1 C14 C15 C16 -64.9(8) . . . . ?
K1 C5 C4 La1 -108.4(2) . . . . ?
K1 C5 C4 C3 -59.6(10) . . . . ?
K1 C5 C4 Si2B 121.9(7) . . . . ?
K1 C5 C4 Si2A 115.2(5) . . . . ?
C7 C6 C5 La1 -52.6(9) . . . . ?
C7 C6 C5 K1 66.0(9) . . . . ?
C7 C6 C5 C4 -3.7(16) . . . . ?
C7 C8 C1 La1 47.3(8) . . . . ?
C7 C8 C1 K1 -61.7(7) . . . . ?
C7 C8 C1 Si1 -173.5(6) . . . . ?
C7 C8 C1 C2 -3.2(14) . . . . ?
C10 C11 C12 La2 -50.0(8) . . . 4_566 ?
C10 C11 C12 La2 -50.0(8) . . . . ?
C10 C11 C12 K1 52.7(9) . . . . ?
C10 C11 C12 C13 -0.6(14) . . . . ?
C10 C11 C12 Si4A 170.2(7) . . . . ?
C10 C11 C12 Si4B -178.2(8) . . . . ?
C6 C7 C8 La1 54.6(8) . . . . ?
C6 C7 C8 K1 -65.1(8) . . . . ?
C6 C7 C8 C1 5.9(14) . . . . ?
C6 C5 C4 La1 -48.0(9) . . . . ?
C6 C5 C4 K1 60.4(8) . . . . ?
C6 C5 C4 C3 0.7(16) . . . . ?
C6 C5 C4 Si2B -177.7(8) . . . . ?
C6 C5 C4 Si2A 175.6(8) . . . . ?
C8 C7 C6 La1 -55.5(8) . . . . ?
C8 C7 C6 K1 68.4(8) . . . . ?
C8 C7 C6 C5 -1.7(15) . . . . ?
C3 C2 C1 La1 -48.8(9) . . . . ?
C3 C2 C1 K1 52.1(10) . . . . ?
C3 C2 C1 Si1 172.5(8) . . . . ?
C3 C2 C1 C8 1.9(16) . . . . ?
C20 Si1 C23 C24 -40.8(8) . . . . ?
C20 Si1 C23 C25 -167.6(8) . . . . ?
C11 C10 C9 La2 52.3(9) . . . . ?
C11 C10 C9 La2 52.3(9) . . . 4_566 ?
C11 C10 C9 K1 -50.7(9) . . . . ?
C11 C10 C9 Si3 -177.2(8) . . . . ?
C11 C10 C9 C16 1.1(14) . . . . ?
C11 C12 Si4A C47A 113.3(12) . . . . ?
C11 C12 Si4A C44A -129.6(13) . . . . ?
C11 C12 Si4A C50A -5.7(14) . . . . ?
C2 C3 C4 La1 55.6(11) . . . . ?
C2 C3 C4 K1 -44.8(11) . . . . ?
C2 C3 C4 C5 6.2(18) . . . . ?
C2 C3 C4 Si2B -175.1(10) . . . . ?
C2 C3 C4 Si2A -168.4(9) . . . . ?
C13 C12 Si4A C47A -74.1(12) . . . . ?
C13 C12 Si4A C44A 43.0(13) . . . . ?
C13 C12 Si4A C50A 166.9(12) . . . . ?
C13 C14 C15 La2 -52.9(9) . . . . ?
C13 C14 C15 La2 -52.9(9) . . . 4_566 ?
C13 C14 C15 K1 64.7(9) . . . . ?
C13 C14 C15 C16 -0.2(15) . . . . ?
C17 Si1 C20 C21 52.8(6) . . . . ?
C17 Si1 C20 C22 -179.5(6) . . . . ?
C17 Si1 C23 C24 75.6(7) . . . . ?
C17 Si1 C23 C25 -51.1(9) . . . . ?
C12 C13 C14 La2 -51.8(8) . . . 4_566 ?
C12 C13 C14 La2 -51.8(8) . . . . ?
C12 C13 C14 K1 62.7(8) . . . . ?
C12 C13 C14 C15 0.2(15) . . . . ?
C12 Si4A C47A C49A -174(2) . . . . ?
C12 Si4A C47A C48A -43(3) . . . . ?
C12 Si4B C50B C52B -21(3) . . . . ?
C12 Si4B C50B C51B 95.7(19) . . . . ?
C12 Si4B C47B C49B -179.1(9) . . . . ?
C12 Si4B C47B C48B 54.6(13) . . . . ?
C14 C13 C12 La2 50.3(8) . . . 4_566 ?
C14 C13 C12 La2 50.3(8) . . . . ?
C14 C13 C12 K1 -57.1(8) . . . . ?
C14 C13 C12 C11 1.0(14) . . . . ?
C14 C13 C12 Si4A -170.4(7) . . . . ?
C14 C13 C12 Si4B 178.5(7) . . . . ?
C9 Si3 C35 C36 -66.9(7) . . . . ?
C9 Si3 C35 C37 63.1(7) . . . . ?
C9 Si3 C41 C43 40.2(10) . . . . ?
C9 Si3 C41 C42 167.1(6) . . . . ?
C9 C10 C11 La2 -52.3(9) . . . . ?
C9 C10 C11 La2 -52.3(9) . . . 4_566 ?
C9 C10 C11 K1 49.9(9) . . . . ?
C9 C10 C11 C12 -1.3(16) . . . . ?
C9 C16 C15 La2 51.3(8) . . . 4_566 ?
C9 C16 C15 La2 51.3(8) . . . . ?
C9 C16 C15 K1 -63.2(8) . . . . ?
C9 C16 C15 C14 -1.1(15) . . . . ?
C15 C16 C9 La2 -50.4(8) . . . 4_566 ?
C15 C16 C9 La2 -50.4(8) . . . . ?
C15 C16 C9 K1 57.4(8) . . . . ?
C15 C16 C9 Si3 179.1(7) . . . . ?
C15 C16 C9 C10 0.8(13) . . . . ?
C23 Si1 C20 C21 173.4(6) . . . . ?
C23 Si1 C20 C22 -58.9(7) . . . . ?
C4 C3 C2 La1 -56.1(11) . . . . ?
C4 C3 C2 K1 42.9(11) . . . . ?
C4 C3 C2 C1 -6.2(19) . . . . ?
C4 Si2B C32A C33A -91(2) . . . . ?
C4 Si2B C32A C34A 44(3) . . . . ?
C4 Si2B C29A C31A -171.4(18) . . . . ?
C4 Si2B C29A C30A -42.8(18) . . . . ?
C4 Si2A C32B C34B 85.5(12) . . . . ?
C4 Si2A C32B C33B -158.0(18) . . . . ?
C4 Si2A C29B C30B -173.9(11) . . . . ?
C4 Si2A C29B C31B -50.8(12) . . . . ?
C38 Si3 C35 C36 171.7(6) . . . . ?
C38 Si3 C35 C37 -58.3(7) . . . . ?
C38 Si3 C41 C43 159.6(8) . . . . ?
C38 Si3 C41 C42 -73.5(8) . . . . ?
C1 Si1 C20 C21 -65.5(6) . . . . ?
C1 Si1 C20 C22 62.1(7) . . . . ?
C1 Si1 C23 C24 -159.1(6) . . . . ?
C1 Si1 C23 C25 74.1(9) . . . . ?
C35 Si3 C41 C43 -86.0(9) . . . . ?
C35 Si3 C41 C42 40.9(8) . . . . ?
C41 Si3 C35 C36 55.7(7) . . . . ?
C41 Si3 C35 C37 -174.3(6) . . . . ?
C50B Si4B C47B C49B -45.4(15) . . . . ?
C50B Si4B C47B C48B -171.7(14) . . . . ?
C47B Si4B C50B C52B -153(3) . . . . ?
C47B Si4B C50B C51B -36(2) . . . . ?
C44B Si4B C50B C52B 91(3) . . . . ?
C44B Si4B C50B C51B -152.9(18) . . . . ?
C44B Si4B C47B C49B 62.0(14) . . . . ?
C44B Si4B C47B C48B -64.3(15) . . . . ?
C44A Si4A C47A C49A 66(3) . . . . ?
C44A Si4A C47A C48A -164(2) . . . . ?
C50A Si4A C47A C49A -58(3) . . . . ?
C50A Si4A C47A C48A 72(2) . . . . ?
C26B Si2A C32B C34B -153.6(12) . . . . ?
C26B Si2A C32B C33B -37(2) . . . . ?
C26B Si2A C29B C30B 61.7(13) . . . . ?
C26B Si2A C29B C31B -175.2(11) . . . . ?
C32B Si2A C29B C30B -46.1(17) . . . . ?
C32B Si2A C29B C31B 77.0(14) . . . . ?
C29B Si2A C32B C34B -44.8(15) . . . . ?
C29B Si2A C32B C33B 72(2) . . . . ?
C32A Si2B C29A C31A 61(2) . . . . ?
C32A Si2B C29A C30A -170.4(16) . . . . ?
C29A Si2B C32A C33A 35(2) . . . . ?
C29A Si2B C32A C34A 170(2) . . . . ?
C26A Si2B C32A C33A 157.1(19) . . . . ?
C26A Si2B C32A C34A -69(2) . . . . ?
C26A Si2B C29A C31A -59(2) . . . . ?
C26A Si2B C29A C30A 69.3(17) . . . . ?
C57 C58 C59 C54 0.0 . . . . ?
C58 C57 C56 C55 0.0 . . . . ?
C58 C59 C54 C55 0.0 . . . . ?
C58 C59 C54 C53 174.2(19) . . . . ?
C59 C54 C55 C56 0.0 . . . . ?
C54 C55 C56 C57 0.0 . . . . ?
C56 C57 C58 C59 0.0 . . . . ?
C53 C54 C55 C56 -174.6(18) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.158 0.000 0.000 280.1 51.9 ?
2 0.158 0.000 0.500 280.1 50.9 ?
3 0.000 0.456 0.250 9.2 0.0 ?
4 0.000 0.544 0.750 9.2 0.0 ?
5 0.342 0.500 0.000 280.1 51.8 ?
6 0.658 0.500 0.500 280.1 50.8 ?
7 0.500 0.044 0.750 9.2 0.0 ?
8 0.500 0.956 0.250 9.2 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ah141
_database_code_depnum_ccdc_archive 'CCDC 2282876'
loop_
_audit_author_name
_audit_author_address
'Luca Muenzfeld'
;Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2023-07-19 deposited with the CCDC.	2023-12-06 downloaded from the CCDC.
;
_audit_creation_date             2022-09-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
roesky@kit.edu
adrian.hauser@kit.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H96 Ce K Si4, 0.5(C7 H8)'
_chemical_formula_sum            'C55.50 H100 Ce K Si4'
_chemical_formula_weight         1058.93
_chemical_absolute_configuration unk
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           20
_space_group_name_H-M_alt        'C 2 2 21'
_space_group_name_Hall           'C 2c 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   18.1753(3)
_cell_length_b                   22.3961(3)
_cell_length_c                   29.9843(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     12205.3(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    45343
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.23
_cell_measurement_theta_min      1.36
_shelx_estimated_absorpt_T_max   0.809
_shelx_estimated_absorpt_T_min   0.748
_exptl_absorpt_coefficient_mu    0.924
_exptl_absorpt_correction_T_max  0.8115
_exptl_absorpt_correction_T_min  0.6194
_exptl_absorpt_correction_type   none
_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, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.153
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4528
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
3 -5 1 0.0900
-3 7 0 0.1490
-4 -1 -4 0.1560
2 5 3 0.1600
-2 -1 8 0.1540
3 2 -7 0.1800
-1 -1 -6 0.1850

_exptl_crystal_size_max          0.334
_exptl_crystal_size_mid          0.296
_exptl_crystal_size_min          0.239
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0177
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            32075
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.188
_diffrn_reflns_theta_min         1.358
_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 0.994
_diffrn_measurement_details      
;
 140 frames, detector distance = 120 mm
;
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.000
_diffrn_source_voltage           50
_reflns_d_resolution_high        0.811
_reflns_d_resolution_low         14.980
_reflns_Friedel_coverage         0.856
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.992
_reflns_limit_h_max              22
_reflns_limit_h_min              -23
_reflns_limit_k_max              27
_reflns_limit_k_min              0
_reflns_limit_l_max              38
_reflns_limit_l_min              0
_reflns_number_gt                12463
_reflns_number_total             13515
_reflns_special_details          'Friedel pairs have not been merged'
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection       
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_data_reduction        
;
X-Area Integrate 1.73.1.0 (STOE, 2018)
X-Area X-Red32 1.65.0.0 (STOE, 2018)
;
_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 1.84, Darmstadt 2018
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.491
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details 
;
 Flack x determined using 5400 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.018(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     812
_refine_ls_number_reflns         13515
_refine_ls_number_restraints     186
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0287
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0355P)²+13.7177P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0665
_refine_ls_wR_factor_ref         0.0685
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C39B, C39A, C38, C40B, C40A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C39B \\sim C39A \\sim C38 \\sim C40B \\sim C40A: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
C34A \\sim C32A \\sim C33A \\sim Si2B: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
C51A \\sim C50B \\sim C52B \\sim Si4B: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
C28A \\sim C26A \\sim C27A \\sim Si2B: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
C51B \\sim C50A \\sim C52A \\sim Si4A: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
Si4A \\sim C12: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
Si4B \\sim C12: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
Si2A \\sim C4: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
Si2B \\sim C4: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
C46B \\sim C44B \\sim C45B: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.002 within 2A
C54 \\sim C53: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C54 \\sim C59 \\sim C58 \\sim C57 \\sim C56 \\sim C55: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
4. Others
 Fixed Sof: H38A(0.5) H38(0.5) C39A(0.5) H39A(0.5) H39B(0.5) H39C(0.5)
 C40A(0.5) H40A(0.5) H40B(0.5) H40C(0.5) C40B(0.5) H40D(0.5) H40E(0.5)
 H40F(0.5) C39B(0.5) H39D(0.5) H39E(0.5) H39F(0.5) Si4A(0.5) Si4B(0.5)
 C50B(0.5) H50B(0.5) C51A(0.5) H51A(0.5) H51B(0.5) H51C(0.5) C47B(0.5)
 H47B(0.5) C52B(0.5) H52A(0.5) H52B(0.5) H52C(0.5) C46B(0.5) H46A(0.5)
 H46B(0.5) H46C(0.5) C49B(0.5) H49A(0.5) H49B(0.5) H49C(0.5) C44B(0.5)
 H44B(0.5) C49A(0.5) H49D(0.5) H49E(0.5) H49F(0.5) C48B(0.5) H48A(0.5)
 H48B(0.5) H48C(0.5) C48A(0.5) H48D(0.5) H48E(0.5) H48F(0.5) C47A(0.5)
 H47A(0.5) C45B(0.5) H45A(0.5) H45B(0.5) H45C(0.5) C44A(0.5) H44A(0.5)
 C46A(0.5) H46D(0.5) H46E(0.5) H46F(0.5) C45A(0.5) H45D(0.5) H45E(0.5)
 H45F(0.5) C50A(0.5) H50A(0.5) C51B(0.5) H51D(0.5) H51E(0.5) H51F(0.5)
 C52A(0.5) H52D(0.5) H52E(0.5) H52F(0.5) Si2B(0.4) Si2A(0.6) C28B(0.6)
 H28A(0.6) H28B(0.6) H28C(0.6) C30B(0.6) H30A(0.6) H30B(0.6) H30C(0.6)
 C26B(0.6) H26B(0.6) C34B(0.6) H34A(0.6) H34B(0.6) H34C(0.6) C27B(0.6)
 H27A(0.6) H27B(0.6) H27C(0.6) C33B(0.6) H33A(0.6) H33B(0.6) H33C(0.6)
 C32B(0.6) H32B(0.6) C29B(0.6) H29B(0.6) C31B(0.6) H31A(0.6) H31B(0.6)
 H31C(0.6) C32A(0.4) H32A(0.4) C33A(0.4) H33D(0.4) H33E(0.4) H33F(0.4)
 C34A(0.4) H34D(0.4) H34E(0.4) H34F(0.4) C29A(0.4) H29A(0.4) C31A(0.4)
 H31D(0.4) H31E(0.4) H31F(0.4) C30A(0.4) H30D(0.4) H30E(0.4) H30F(0.4)
 C26A(0.4) H26A(0.4) C27A(0.4) H27D(0.4) H27E(0.4) H27F(0.4) C28A(0.4)
 H28D(0.4) H28E(0.4) H28F(0.4) C57(0.5) H57(0.5) C58(0.5) H58(0.5) C59(0.5)
 H59(0.5) C54(0.5) C55(0.5) H55(0.5) C56(0.5) H56(0.5) C53(0.5) H53A(0.5)
 H53B(0.5) H53C(0.5)
5.a Ternary CH refined with riding coordinates:
 C20(H20), C17(H17), C23(H23), C38(H38A), C38(H38), C35(H35), C41(H41),
 C50B(H50B), C47B(H47B), C44B(H44B), C47A(H47A), C44A(H44A), C50A(H50A),
 C26B(H26B), C32B(H32B), C29B(H29B), C32A(H32A), C29A(H29A), C26A(H26A)
5.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C10(H10), C6(H6), C8(H8), C3(H3), C11(H11), C16(H16), C2(H2),
 C13(H13), C14(H14), C5(H5), C15(H15), C57(H57), C58(H58), C59(H59), C55(H55),
 C56(H56)
5.c Fitted hexagon refined as free rotating group:
 C57(C58,C59,C54,C55,C56)
5.d Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C24(H24A,H24B,H24C), C18(H18A,H18B,H18C), C22(H22A,H22B,
 H22C), C43(H43A,H43B,H43C), C36(H36A,H36B,H36C), C19(H19A,H19B,H19C), C42(H42A,
 H42B,H42C), C37(H37A,H37B,H37C), C25(H25A,H25B,H25C), C39A(H39A,H39B,H39C),
 C40A(H40A,H40B,H40C), C40B(H40D,H40E,H40F), C39B(H39D,H39E,H39F), C51A(H51A,
 H51B,H51C), C52B(H52A,H52B,H52C), C46B(H46A,H46B,H46C), C49B(H49A,H49B,H49C),
 C49A(H49D,H49E,H49F), C48B(H48A,H48B,H48C), C48A(H48D,H48E,H48F), C45B(H45A,
 H45B,H45C), C46A(H46D,H46E,H46F), C45A(H45D,H45E,H45F), C51B(H51D,H51E,H51F),
 C52A(H52D,H52E,H52F), C28B(H28A,H28B,H28C), C30B(H30A,H30B,H30C), C34B(H34A,
 H34B,H34C), C27B(H27A,H27B,H27C), C33B(H33A,H33B,H33C), C31B(H31A,H31B,H31C),
 C33A(H33D,H33E,H33F), C34A(H34D,H34E,H34F), C31A(H31D,H31E,H31F), C30A(H30D,
 H30E,H30F), C27A(H27D,H27E,H27F), C28A(H28D,H28E,H28F), C53(H53A,H53B,H53C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce2 Ce 0.23921(2) 0.500000 0.500000 0.02352(7) Uani 1 2 d S T P D .
Ce1 Ce 0.500000 0.40369(2) 0.750000 0.02974(8) Uani 1 2 d S T P E .
K1 K 0.29186(6) 0.44859(6) 0.65080(3) 0.0517(3) Uani 1 1 d . . . . .
Si3 Si 0.31100(7) 0.64375(5) 0.58730(4) 0.0310(2) Uani 1 1 d . . . . .
Si1 Si 0.28406(6) 0.45865(5) 0.81092(4) 0.0301(2) Uani 1 1 d . . . . .
C7 C 0.4256(2) 0.48717(16) 0.70063(13) 0.0286(8) Uani 1 1 d . . . . .
H7 H 0.439084 0.527253 0.694238 0.034 Uiso 1 1 calc R U . . .
C10 C 0.2080(2) 0.55425(19) 0.58104(14) 0.0317(9) Uani 1 1 d . . . . .
H10 H 0.183527 0.590776 0.587382 0.038 Uiso 1 1 calc R U . . .
C6 C 0.4539(2) 0.4464(2) 0.66885(14) 0.0340(9) Uani 1 1 d . . . . .
H6 H 0.481754 0.465891 0.646329 0.041 Uiso 1 1 calc R U . . .
C8 C 0.3823(2) 0.48256(16) 0.73944(12) 0.0284(8) Uani 1 1 d . . . . .
H8 H 0.372329 0.520578 0.752117 0.034 Uiso 1 1 calc R U . . .
C3 C 0.3822(2) 0.3327(2) 0.72643(19) 0.0471(12) Uani 1 1 d . . . . .
H3 H 0.372286 0.292460 0.734511 0.057 Uiso 1 1 calc R U . . .
C20 C 0.1864(2) 0.4558(2) 0.78829(15) 0.0360(9) Uani 1 1 d . . . . .
H20 H 0.153090 0.466918 0.813507 0.043 Uiso 1 1 calc R U . . .
C11 C 0.1575(2) 0.5064(2) 0.57915(13) 0.0344(9) Uani 1 1 d . . . . .
H11 H 0.108679 0.519789 0.584658 0.041 Uiso 1 1 calc R U . . .
C16 C 0.3414(2) 0.52237(17) 0.56613(13) 0.0269(8) Uani 1 1 d . . . . .
H16 H 0.388173 0.541286 0.565089 0.032 Uiso 1 1 calc R U . . .
C2 C 0.3525(2) 0.37248(18) 0.75804(18) 0.0413(11) Uani 1 1 d . . . . .
H2 H 0.327653 0.351765 0.781223 0.050 Uiso 1 1 calc R U . . .
C13 C 0.2194(2) 0.40607(18) 0.56051(13) 0.0335(9) Uani 1 1 d . . . . .
H13 H 0.204162 0.365913 0.556168 0.040 Uiso 1 1 calc R U . . .
C17 C 0.3013(2) 0.53930(19) 0.82778(14) 0.0345(9) Uani 1 1 d . . . . .
H17 H 0.295315 0.563676 0.800074 0.041 Uiso 1 1 calc R U . . .
C12 C 0.1593(2) 0.4437(2) 0.57128(14) 0.0349(7) Uani 1 1 d . U . . .
C14 C 0.2959(3) 0.41274(19) 0.55458(14) 0.0337(9) Uani 1 1 d . . . . .
H14 H 0.319190 0.376175 0.546930 0.040 Uiso 1 1 calc R U . D .
C21 C 0.1730(2) 0.5014(3) 0.75124(17) 0.0503(10) Uani 1 1 d . . . . .
H21A H 0.192108 0.540411 0.760538 0.075 Uiso 1 1 calc R U . . .
H21B H 0.120128 0.504581 0.745415 0.075 Uiso 1 1 calc R U . . .
H21C H 0.198342 0.488524 0.724036 0.075 Uiso 1 1 calc R U . . .
C5 C 0.4510(2) 0.3845(2) 0.66239(17) 0.0413(10) Uani 1 1 d . . . . .
H5 H 0.473747 0.372955 0.635216 0.050 Uiso 1 1 calc R U . . .
C24 C 0.2171(3) 0.4079(3) 0.89002(19) 0.0608(15) Uani 1 1 d . . . . .
H24A H 0.221621 0.378575 0.914115 0.091 Uiso 1 1 calc R U . . .
H24B H 0.173372 0.398807 0.872104 0.091 Uiso 1 1 calc R U . . .
H24C H 0.212291 0.447995 0.902799 0.091 Uiso 1 1 calc R U . . .
C9 C 0.2845(2) 0.56331(17) 0.57620(13) 0.0277(8) Uani 1 1 d . . . . .
C15 C 0.3465(2) 0.46086(18) 0.55726(14) 0.0324(9) Uani 1 1 d . . . . .
H15 H 0.395695 0.448533 0.551743 0.039 Uiso 1 1 calc R U . D .
C23 C 0.2865(2) 0.4053(2) 0.86000(17) 0.0477(11) Uani 1 1 d . . . . .
H23 H 0.288724 0.364027 0.847325 0.057 Uiso 1 1 calc R U . . .
C18 C 0.2433(3) 0.5626(2) 0.86113(16) 0.0474(11) Uani 1 1 d . . . . .
H18A H 0.193955 0.556835 0.848700 0.071 Uiso 1 1 calc R U . . .
H18B H 0.251598 0.605235 0.866613 0.071 Uiso 1 1 calc R U . . .
H18C H 0.247578 0.540614 0.889262 0.071 Uiso 1 1 calc R U . . .
C4 C 0.4230(3) 0.3353(2) 0.68571(17) 0.0411(7) Uani 1 1 d . U . . .
C38 C 0.2622(3) 0.69533(19) 0.54452(15) 0.0443(10) Uani 1 1 d . U . . .
H38A H 0.248647 0.669033 0.518849 0.053 Uiso 0.5 1 calc R U P A -1
H38 H 0.283504 0.683914 0.514970 0.053 Uiso 0.5 1 calc R U P B -2
C1 C 0.3497(2) 0.43543(18) 0.76459(14) 0.0315(8) Uani 1 1 d . . . . .
C35 C 0.4131(3) 0.6594(2) 0.58267(19) 0.0468(12) Uani 1 1 d . . . . .
H35 H 0.417822 0.703233 0.588326 0.056 Uiso 1 1 calc R U . . .
C22 C 0.1626(3) 0.3933(2) 0.7728(2) 0.0606(15) Uani 1 1 d . . . . .
H22A H 0.194537 0.380152 0.748346 0.091 Uiso 1 1 calc R U . . .
H22B H 0.111519 0.394651 0.762454 0.091 Uiso 1 1 calc R U . . .
H22C H 0.166713 0.365174 0.797732 0.091 Uiso 1 1 calc R U . . .
C41 C 0.2753(3) 0.6650(2) 0.64472(16) 0.0492(13) Uani 1 1 d . . . . .
H41 H 0.221140 0.671333 0.641332 0.059 Uiso 1 1 calc R U . . .
C43 C 0.2844(5) 0.6169(3) 0.67934(18) 0.077(2) Uani 1 1 d . . . . .
H43A H 0.336383 0.605498 0.681280 0.115 Uiso 1 1 calc R U . . .
H43B H 0.255010 0.581997 0.670910 0.115 Uiso 1 1 calc R U . . .
H43C H 0.267799 0.631852 0.708351 0.115 Uiso 1 1 calc R U . . .
C36 C 0.4614(3) 0.6303(3) 0.6181(2) 0.0635(16) Uani 1 1 d . . . . .
H36A H 0.462019 0.586975 0.613574 0.095 Uiso 1 1 calc R U . . .
H36B H 0.441661 0.639319 0.647746 0.095 Uiso 1 1 calc R U . . .
H36C H 0.511638 0.645933 0.615731 0.095 Uiso 1 1 calc R U . . .
C19 C 0.3783(3) 0.5529(2) 0.84557(16) 0.0460(11) Uani 1 1 d . . . . .
H19A H 0.383604 0.536087 0.875577 0.069 Uiso 1 1 calc R U . . .
H19B H 0.385596 0.596218 0.846768 0.069 Uiso 1 1 calc R U . . .
H19C H 0.415165 0.535073 0.825757 0.069 Uiso 1 1 calc R U . . .
C42 C 0.3068(4) 0.7242(2) 0.6621(2) 0.0699(18) Uani 1 1 d . . . . .
H42A H 0.275698 0.739212 0.686309 0.105 Uiso 1 1 calc R U . . .
H42B H 0.307848 0.753460 0.637774 0.105 Uiso 1 1 calc R U . . .
H42C H 0.356829 0.717711 0.673188 0.105 Uiso 1 1 calc R U . . .
C37 C 0.4457(3) 0.6503(3) 0.5364(2) 0.0720(19) Uani 1 1 d . . . . .
H37A H 0.493912 0.669749 0.534771 0.108 Uiso 1 1 calc R U . . .
H37B H 0.412810 0.667919 0.514036 0.108 Uiso 1 1 calc R U . . .
H37C H 0.451195 0.607524 0.530535 0.108 Uiso 1 1 calc R U . . .
C25 C 0.3550(3) 0.4129(4) 0.8895(2) 0.080(2) Uani 1 1 d . . . . .
H25A H 0.352949 0.451584 0.904672 0.121 Uiso 1 1 calc R U . . .
H25B H 0.399320 0.411016 0.870903 0.121 Uiso 1 1 calc R U . . .
H25C H 0.356548 0.380817 0.911740 0.121 Uiso 1 1 calc R U . . .
C39A C 0.3046(7) 0.7459(5) 0.5249(4) 0.053(3) Uani 0.5 1 d . U P C -1
H39A H 0.327632 0.769068 0.548825 0.080 Uiso 0.5 1 calc R U P C -1
H39B H 0.271219 0.771696 0.507894 0.080 Uiso 0.5 1 calc R U P C -1
H39C H 0.342746 0.730207 0.504983 0.080 Uiso 0.5 1 calc R U P C -1
C40A C 0.1875(5) 0.7215(4) 0.5626(4) 0.046(2) Uani 0.5 1 d . U P C -1
H40A H 0.197732 0.752737 0.584568 0.069 Uiso 0.5 1 calc R U P C -1
H40B H 0.158886 0.689508 0.576588 0.069 Uiso 0.5 1 calc R U P C -1
H40C H 0.159377 0.738478 0.537721 0.069 Uiso 0.5 1 calc R U P C -1
C40B C 0.1855(7) 0.6918(6) 0.5386(4) 0.060(3) Uani 0.5 1 d . U P C -2
H40D H 0.160767 0.700729 0.566826 0.089 Uiso 0.5 1 calc R U P C -2
H40E H 0.172238 0.651460 0.528800 0.089 Uiso 0.5 1 calc R U P C -2
H40F H 0.170126 0.720781 0.515913 0.089 Uiso 0.5 1 calc R U P C -2
C39B C 0.2879(8) 0.7624(5) 0.5522(6) 0.070(4) Uani 0.5 1 d . U P C -2
H39D H 0.341801 0.764118 0.552528 0.105 Uiso 0.5 1 calc R U P C -2
H39E H 0.268781 0.776739 0.580824 0.105 Uiso 0.5 1 calc R U P C -2
H39F H 0.269061 0.787540 0.528065 0.105 Uiso 0.5 1 calc R U P C -2
Si4A Si 0.0760(2) 0.39741(19) 0.58305(16) 0.0362(8) Uani 0.5 1 d . U P D -1
Si4B Si 0.0591(2) 0.41285(19) 0.57566(15) 0.0331(7) Uani 0.5 1 d . U P D -2
C50B C 0.0049(15) 0.4399(8) 0.6160(8) 0.040(3) Uani 0.5 1 d . U P D -2
H50B H -0.030452 0.407985 0.625178 0.047 Uiso 0.5 1 calc R U P D -2
C51A C -0.0364(12) 0.5127(8) 0.5987(8) 0.074(6) Uani 0.5 1 d . U P D -1
H51A H -0.002070 0.545948 0.602939 0.111 Uiso 0.5 1 calc R U P D -1
H51B H -0.082267 0.521027 0.614729 0.111 Uiso 0.5 1 calc R U P D -1
H51C H -0.046968 0.508020 0.566808 0.111 Uiso 0.5 1 calc R U P D -1
C47B C 0.0132(4) 0.4085(4) 0.5204(3) 0.0226(15) Uani 0.5 1 d . . P D -2
H47B H 0.012346 0.450217 0.508570 0.027 Uiso 0.5 1 calc R U P D -2
C52B C 0.0278(19) 0.4757(11) 0.6581(10) 0.067(6) Uani 0.5 1 d . U P D -2
H52A H 0.069595 0.501581 0.650856 0.101 Uiso 0.5 1 calc R U P D -2
H52B H 0.041892 0.447929 0.681850 0.101 Uiso 0.5 1 calc R U P D -2
H52C H -0.013695 0.500216 0.668137 0.101 Uiso 0.5 1 calc R U P D -2
C46B C 0.0018(7) 0.3111(5) 0.6261(4) 0.060(2) Uani 0.5 1 d . U P D -2
H46A H -0.007482 0.336222 0.652305 0.090 Uiso 0.5 1 calc R U P D -2
H46B H 0.010555 0.269901 0.635719 0.090 Uiso 0.5 1 calc R U P D -2
H46C H -0.041001 0.312355 0.606283 0.090 Uiso 0.5 1 calc R U P D -2
C49B C -0.0670(5) 0.3877(5) 0.5210(3) 0.040(2) Uani 0.5 1 d . . P D -2
H49A H -0.069114 0.345693 0.530165 0.060 Uiso 0.5 1 calc R U P D -2
H49B H -0.088165 0.391921 0.491140 0.060 Uiso 0.5 1 calc R U P D -2
H49C H -0.094993 0.412072 0.542178 0.060 Uiso 0.5 1 calc R U P D -2
C44B C 0.0697(7) 0.3345(7) 0.6012(5) 0.060(2) Uani 0.5 1 d . U P D -2
H44B H 0.110451 0.336975 0.623541 0.072 Uiso 0.5 1 calc R U P D -2
C49A C -0.0435(8) 0.3384(8) 0.5397(5) 0.092(6) Uani 0.5 1 d . . P D -1
H49D H -0.043510 0.319029 0.569040 0.138 Uiso 0.5 1 calc R U P D -1
H49E H -0.053528 0.308599 0.516590 0.138 Uiso 0.5 1 calc R U P D -1
H49F H -0.081557 0.369349 0.538972 0.138 Uiso 0.5 1 calc R U P D -1
C48B C 0.0566(6) 0.3715(6) 0.4860(4) 0.048(3) Uani 0.5 1 d . . P D -2
H48A H 0.108447 0.383514 0.486612 0.072 Uiso 0.5 1 calc R U P D -2
H48B H 0.036373 0.378510 0.456183 0.072 Uiso 0.5 1 calc R U P D -2
H48C H 0.052606 0.329019 0.493402 0.072 Uiso 0.5 1 calc R U P D -2
C48A C 0.0292(8) 0.4065(7) 0.4941(6) 0.071(4) Uani 0.5 1 d . . P D -1
H48D H -0.011933 0.434154 0.498341 0.106 Uiso 0.5 1 calc R U P D -1
H48E H 0.021151 0.383057 0.466879 0.106 Uiso 0.5 1 calc R U P D -1
H48F H 0.075122 0.429099 0.491285 0.106 Uiso 0.5 1 calc R U P D -1
C47A C 0.0339(7) 0.3677(7) 0.5311(4) 0.065(3) Uani 0.5 1 d . . P D -1
H47A H 0.066686 0.334208 0.521332 0.078 Uiso 0.5 1 calc R U P D -1
C45B C 0.0900(7) 0.2804(5) 0.5678(5) 0.063(2) Uani 0.5 1 d . U P D -2
H45A H 0.050789 0.275901 0.545597 0.095 Uiso 0.5 1 calc R U P D -2
H45B H 0.094936 0.243306 0.584837 0.095 Uiso 0.5 1 calc R U P D -2
H45C H 0.136500 0.289258 0.552653 0.095 Uiso 0.5 1 calc R U P D -2
C44A C 0.0999(9) 0.3288(6) 0.6200(6) 0.075(4) Uani 0.5 1 d . . P D -1
H44A H 0.054022 0.320201 0.637286 0.090 Uiso 0.5 1 calc R U P D -1
C46A C 0.1200(10) 0.2708(6) 0.5985(5) 0.081(4) Uani 0.5 1 d . . P D -1
H46D H 0.161996 0.276942 0.578497 0.122 Uiso 0.5 1 calc R U P D -1
H46E H 0.078012 0.255817 0.581334 0.122 Uiso 0.5 1 calc R U P D -1
H46F H 0.133244 0.241730 0.621546 0.122 Uiso 0.5 1 calc R U P D -1
C45A C 0.1552(12) 0.3449(6) 0.6536(4) 0.102(7) Uani 0.5 1 d . . P D -1
H45D H 0.199011 0.360897 0.638772 0.154 Uiso 0.5 1 calc R U P D -1
H45E H 0.168776 0.309297 0.670823 0.154 Uiso 0.5 1 calc R U P D -1
H45F H 0.134871 0.375126 0.673758 0.154 Uiso 0.5 1 calc R U P D -1
C50A C -0.0043(14) 0.4589(8) 0.6155(9) 0.053(5) Uani 0.5 1 d . U P D -1
H50A H -0.048256 0.432598 0.619601 0.064 Uiso 0.5 1 calc R U P D -1
C51B C -0.0387(10) 0.4906(9) 0.5929(6) 0.060(5) Uani 0.5 1 d . U P D -2
H51D H -0.005477 0.523883 0.586211 0.090 Uiso 0.5 1 calc R U P D -2
H51E H -0.078018 0.504452 0.612753 0.090 Uiso 0.5 1 calc R U P D -2
H51F H -0.060276 0.475600 0.565124 0.090 Uiso 0.5 1 calc R U P D -2
C52A C 0.034(2) 0.4561(11) 0.6643(10) 0.062(6) Uani 0.5 1 d . U P D -1
H52D H 0.048596 0.414871 0.670984 0.092 Uiso 0.5 1 calc R U P D -1
H52E H -0.000405 0.470239 0.686986 0.092 Uiso 0.5 1 calc R U P D -1
H52F H 0.078195 0.481602 0.664477 0.092 Uiso 0.5 1 calc R U P D -1
Si2B Si 0.4320(4) 0.2532(3) 0.66657(19) 0.0412(9) Uani 0.4 1 d . U P E -1
Si2A Si 0.4337(3) 0.26312(18) 0.65191(12) 0.0396(7) Uani 0.6 1 d . U P E -2
C28B C 0.5200(7) 0.2904(5) 0.5704(4) 0.057(3) Uani 0.6 1 d . . P E -2
H28A H 0.476952 0.276295 0.553841 0.085 Uiso 0.6 1 calc R U P E -2
H28B H 0.564728 0.281869 0.553270 0.085 Uiso 0.6 1 calc R U P E -2
H28C H 0.515969 0.333582 0.575249 0.085 Uiso 0.6 1 calc R U P E -2
C30B C 0.3620(8) 0.1937(5) 0.5860(4) 0.057(3) Uani 0.6 1 d . . P E -2
H30A H 0.410472 0.189082 0.572094 0.085 Uiso 0.6 1 calc R U P E -2
H30B H 0.323752 0.191636 0.563055 0.085 Uiso 0.6 1 calc R U P E -2
H30C H 0.354425 0.161558 0.607756 0.085 Uiso 0.6 1 calc R U P E -2
C26B C 0.5239(5) 0.2587(4) 0.6152(3) 0.050(2) Uani 0.6 1 d . . P E -2
H26B H 0.530140 0.215444 0.607875 0.060 Uiso 0.6 1 calc R U P E -2
C34B C 0.3606(11) 0.1779(7) 0.7108(5) 0.092(7) Uani 0.6 1 d . . P E -2
H34A H 0.327356 0.212316 0.711020 0.139 Uiso 0.6 1 calc R U P E -2
H34B H 0.365354 0.162052 0.741162 0.139 Uiso 0.6 1 calc R U P E -2
H34C H 0.340758 0.146877 0.691183 0.139 Uiso 0.6 1 calc R U P E -2
C27B C 0.5910(5) 0.2749(5) 0.6456(5) 0.065(3) Uani 0.6 1 d . . P E -2
H27A H 0.584524 0.315387 0.657474 0.097 Uiso 0.6 1 calc R U P E -2
H27B H 0.636380 0.273160 0.628051 0.097 Uiso 0.6 1 calc R U P E -2
H27C H 0.593954 0.246467 0.670356 0.097 Uiso 0.6 1 calc R U P E -2
C33B C 0.4870(8) 0.1455(4) 0.6753(5) 0.083(4) Uani 0.6 1 d . . P E -2
H33A H 0.538584 0.156762 0.670741 0.124 Uiso 0.6 1 calc R U P E -2
H33B H 0.465962 0.131937 0.646930 0.124 Uiso 0.6 1 calc R U P E -2
H33C H 0.484150 0.113228 0.697247 0.124 Uiso 0.6 1 calc R U P E -2
C32B C 0.4440(6) 0.1993(4) 0.6921(3) 0.060(3) Uani 0.6 1 d . . P E -2
H32B H 0.471525 0.215161 0.718478 0.072 Uiso 0.6 1 calc R U P E -2
C29B C 0.3581(5) 0.2533(4) 0.6094(3) 0.053(2) Uani 0.6 1 d . . P E -2
H29B H 0.364321 0.285113 0.586314 0.063 Uiso 0.6 1 calc R U P E -2
C31B C 0.2802(6) 0.2616(5) 0.6308(4) 0.070(3) Uani 0.6 1 d . . P E -2
H31A H 0.274404 0.233689 0.655694 0.105 Uiso 0.6 1 calc R U P E -2
H31B H 0.242274 0.253648 0.608291 0.105 Uiso 0.6 1 calc R U P E -2
H31C H 0.275066 0.302635 0.641678 0.105 Uiso 0.6 1 calc R U P E -2
C32A C 0.3624(8) 0.1979(7) 0.6887(6) 0.058(3) Uani 0.4 1 d . U P E -1
H32A H 0.363017 0.165161 0.666001 0.070 Uiso 0.4 1 calc R U P E -1
C33A C 0.3829(11) 0.1670(8) 0.7308(7) 0.070(6) Uani 0.4 1 d . U P E -1
H33D H 0.436525 0.163089 0.732446 0.104 Uiso 0.4 1 calc R U P E -1
H33E H 0.360332 0.127301 0.731451 0.104 Uiso 0.4 1 calc R U P E -1
H33F H 0.365331 0.190388 0.756330 0.104 Uiso 0.4 1 calc R U P E -1
C34A C 0.2829(8) 0.2171(8) 0.6897(7) 0.089(6) Uani 0.4 1 d . U P E -1
H34D H 0.272329 0.236649 0.718253 0.134 Uiso 0.4 1 calc R U P E -1
H34E H 0.251160 0.181959 0.686389 0.134 Uiso 0.4 1 calc R U P E -1
H34F H 0.273476 0.245024 0.665253 0.134 Uiso 0.4 1 calc R U P E -1
C29A C 0.5243(8) 0.2192(5) 0.6795(3) 0.044(3) Uani 0.4 1 d . . P E -1
H29A H 0.523552 0.211478 0.712368 0.053 Uiso 0.4 1 calc R U P E -1
C31A C 0.5371(9) 0.1579(6) 0.6581(6) 0.056(4) Uani 0.4 1 d . . P E -1
H31D H 0.496755 0.131012 0.666220 0.084 Uiso 0.4 1 calc R U P E -1
H31E H 0.583776 0.141353 0.668780 0.084 Uiso 0.4 1 calc R U P E -1
H31F H 0.538915 0.162268 0.625594 0.084 Uiso 0.4 1 calc R U P E -1
C30A C 0.5894(8) 0.2575(7) 0.6721(4) 0.044(3) Uani 0.4 1 d . . P E -1
H30D H 0.595010 0.265234 0.640078 0.067 Uiso 0.4 1 calc R U P E -1
H30E H 0.633489 0.237237 0.683290 0.067 Uiso 0.4 1 calc R U P E -1
H30F H 0.582941 0.295419 0.687898 0.067 Uiso 0.4 1 calc R U P E -1
C26A C 0.4161(7) 0.2656(6) 0.6026(4) 0.048(3) Uani 0.4 1 d . U P E -1
H26A H 0.385067 0.302325 0.600142 0.058 Uiso 0.4 1 calc R U P E -1
C27A C 0.4832(11) 0.2779(8) 0.5766(5) 0.058(4) Uani 0.4 1 d . U P E -1
H27D H 0.510734 0.310484 0.590702 0.087 Uiso 0.4 1 calc R U P E -1
H27E H 0.469555 0.289547 0.546194 0.087 Uiso 0.4 1 calc R U P E -1
H27F H 0.513891 0.241995 0.575603 0.087 Uiso 0.4 1 calc R U P E -1
C28A C 0.3780(14) 0.2188(10) 0.5754(8) 0.086(6) Uani 0.4 1 d . U P E -1
H28D H 0.392281 0.222959 0.544052 0.129 Uiso 0.4 1 calc R U P E -1
H28E H 0.324594 0.223701 0.578183 0.129 Uiso 0.4 1 calc R U P E -1
H28F H 0.392120 0.179117 0.586198 0.129 Uiso 0.4 1 calc R U P E -1
C57 C 0.0716(4) 0.1912(4) 0.7320(4) 0.061(3) Uani 0.5 1 d G U P F -1
H57 H 0.118837 0.182939 0.719968 0.073 Uiso 0.5 1 calc R U P F -1
C58 C 0.0502(4) 0.2499(3) 0.7397(5) 0.071(4) Uani 0.5 1 d G U P F -1
H58 H 0.082839 0.281738 0.732948 0.085 Uiso 0.5 1 calc R U P F -1
C59 C -0.0190(5) 0.2620(3) 0.7573(5) 0.064(4) Uani 0.5 1 d G U P F -1
H59 H -0.033588 0.302064 0.762598 0.077 Uiso 0.5 1 calc R U P F -1
C54 C -0.0668(4) 0.2153(3) 0.7672(4) 0.054(3) Uani 0.5 1 d G U P F -1
C55 C -0.0454(5) 0.1567(3) 0.7595(6) 0.045(3) Uani 0.5 1 d G U P F -1
H55 H -0.078023 0.124794 0.766290 0.054 Uiso 0.5 1 calc R U P F -1
C56 C 0.0238(6) 0.1446(3) 0.7419(6) 0.054(4) Uani 0.5 1 d G U P F -1
H56 H 0.038405 0.104466 0.736639 0.065 Uiso 0.5 1 calc R U P F -1
C53 C -0.1382(10) 0.2214(11) 0.7886(6) 0.120(6) Uani 0.5 1 d . U P F -1
H53A H -0.132426 0.218125 0.820959 0.179 Uiso 0.5 1 calc R U P F -1
H53B H -0.171065 0.189813 0.777914 0.179 Uiso 0.5 1 calc R U P F -1
H53C H -0.159256 0.260489 0.781174 0.179 Uiso 0.5 1 calc R U P F -1


_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
Ce2 Ce2 0.0000(5) 4_566 ?
Ce2 C10 2.776(4) 4_566 ?
Ce2 C10 2.776(4) . ?
Ce2 C11 2.804(4) 4_566 ?
Ce2 C11 2.804(4) . ?
Ce2 C16 2.763(4) 4_566 ?
Ce2 C16 2.763(4) . ?
Ce2 C13 2.801(4) 4_566 ?
Ce2 C13 2.801(4) . ?
Ce2 C12 2.875(4) . ?
Ce2 C12 2.875(4) 4_566 ?
Ce2 C14 2.749(4) . ?
Ce2 C14 2.749(4) 4_566 ?
Ce2 C9 2.812(4) . ?
Ce2 C9 2.812(4) 4_566 ?
Ce2 C15 2.742(4) . ?
Ce2 C15 2.742(4) 4_566 ?
Ce1 C7 2.741(4) . ?
Ce1 C7 2.741(4) 3_656 ?
Ce1 C6 2.746(4) . ?
Ce1 C6 2.746(4) 3_656 ?
Ce1 C8 2.792(4) 3_656 ?
Ce1 C8 2.792(4) . ?
Ce1 C3 2.759(4) . ?
Ce1 C3 2.759(4) 3_656 ?
Ce1 C2 2.781(4) . ?
Ce1 C2 2.781(4) 3_656 ?
Ce1 C5 2.807(5) . ?
Ce1 C5 2.807(5) 3_656 ?
Ce1 C4 2.832(5) . ?
Ce1 C4 2.832(5) 3_656 ?
Ce1 C1 2.856(4) . ?
K1 C7 2.982(4) . ?
K1 C10 3.507(5) . ?
K1 C6 2.995(4) . ?
K1 C8 3.217(4) . ?
K1 C3 3.818(6) . ?
K1 C11 3.502(5) . ?
K1 C16 3.160(4) . ?
K1 C2 3.803(5) . ?
K1 C13 3.158(4) . ?
K1 C12 3.391(4) . ?
K1 C14 2.996(4) . ?
K1 C5 3.247(5) . ?
K1 C9 3.409(4) . ?
K1 C15 2.988(4) . ?
K1 C4 3.635(5) . ?
K1 C1 3.582(4) . ?
Si3 C9 1.894(4) . ?
Si3 C38 1.941(5) . ?
Si3 C35 1.894(5) . ?
Si3 C41 1.901(5) . ?
Si1 C20 1.902(4) . ?
Si1 C17 1.901(4) . ?
Si1 C23 1.897(5) . ?
Si1 C1 1.904(4) . ?
C7 H7 0.9500 . ?
C7 C6 1.416(6) . ?
C7 C8 1.408(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.411(6) . ?
C10 C9 1.414(6) . ?
C6 H6 0.9500 . ?
C6 C5 1.401(6) . ?
C8 H8 0.9500 . ?
C8 C1 1.427(5) . ?
C3 H3 0.9500 . ?
C3 C2 1.409(7) . ?
C3 C4 1.430(7) . ?
C20 H20 1.0000 . ?
C20 C21 1.529(7) . ?
C20 C22 1.536(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.425(6) . ?
C16 H16 0.9500 . ?
C16 C9 1.415(6) . ?
C16 C15 1.406(6) . ?
C2 H2 0.9500 . ?
C2 C1 1.424(5) . ?
C13 H13 0.9500 . ?
C13 C12 1.416(6) . ?
C13 C14 1.410(6) . ?
C17 H17 1.0000 . ?
C17 C18 1.543(6) . ?
C17 C19 1.530(6) . ?
C12 Si4A 1.870(6) . ?
C12 Si4B 1.953(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.419(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C5 H5 0.9500 . ?
C5 C4 1.400(7) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24 C23 1.552(7) . ?
C15 H15 0.9500 . ?
C23 H23 1.0000 . ?
C23 C25 1.537(8) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C4 Si2B 1.934(8) . ?
C4 Si2A 1.918(6) . ?
C38 H38A 1.0000 . ?
C38 H38 1.0000 . ?
C38 C39A 1.491(12) . ?
C38 C40A 1.575(11) . ?
C38 C40B 1.408(13) . ?
C38 C39B 1.589(13) . ?
C35 H35 1.0000 . ?
C35 C36 1.524(7) . ?
C35 C37 1.522(9) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C41 H41 1.0000 . ?
C41 C43 1.506(7) . ?
C41 C42 1.534(7) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C39A H39A 0.9800 . ?
C39A H39B 0.9800 . ?
C39A H39C 0.9800 . ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C40A H40C 0.9800 . ?
C40B H40D 0.9800 . ?
C40B H40E 0.9800 . ?
C40B H40F 0.9800 . ?
C39B H39D 0.9800 . ?
C39B H39E 0.9800 . ?
C39B H39F 0.9800 . ?
Si4A C47A 1.860(12) . ?
Si4A C44A 1.944(14) . ?
Si4A C50A 2.23(2) . ?
Si4B C50B 1.67(2) . ?
Si4B C47B 1.858(9) . ?
Si4B C44B 1.925(14) . ?
C50B H50B 1.0000 . ?
C50B C52B 1.55(4) . ?
C50B C51B 1.55(3) . ?
C51A H51A 0.9800 . ?
C51A H51B 0.9800 . ?
C51A H51C 0.9800 . ?
C51A C50A 1.43(3) . ?
C47B H47B 1.0000 . ?
C47B C49B 1.530(11) . ?
C47B C48B 1.539(11) . ?
C52B H52A 0.9800 . ?
C52B H52B 0.9800 . ?
C52B H52C 0.9800 . ?
C46B H46A 0.9800 . ?
C46B H46B 0.9800 . ?
C46B H46C 0.9800 . ?
C46B C44B 1.534(17) . ?
C49B H49A 0.9800 . ?
C49B H49B 0.9800 . ?
C49B H49C 0.9800 . ?
C44B H44B 1.0000 . ?
C44B C45B 1.61(2) . ?
C49A H49D 0.9800 . ?
C49A H49E 0.9800 . ?
C49A H49F 0.9800 . ?
C49A C47A 1.574(15) . ?
C48B H48A 0.9800 . ?
C48B H48B 0.9800 . ?
C48B H48C 0.9800 . ?
C48A H48D 0.9800 . ?
C48A H48E 0.9800 . ?
C48A H48F 0.9800 . ?
C48A C47A 1.412(18) . ?
C47A H47A 1.0000 . ?
C45B H45A 0.9800 . ?
C45B H45B 0.9800 . ?
C45B H45C 0.9800 . ?
C44A H44A 1.0000 . ?
C44A C46A 1.49(2) . ?
C44A C45A 1.47(2) . ?
C46A H46D 0.9800 . ?
C46A H46E 0.9800 . ?
C46A H46F 0.9800 . ?
C45A H45D 0.9800 . ?
C45A H45E 0.9800 . ?
C45A H45F 0.9800 . ?
C50A H50A 1.0000 . ?
C50A C52A 1.62(5) . ?
C51B H51D 0.9800 . ?
C51B H51E 0.9800 . ?
C51B H51F 0.9800 . ?
C52A H52D 0.9800 . ?
C52A H52E 0.9800 . ?
C52A H52F 0.9800 . ?
Si2B C32A 1.890(17) . ?
Si2B C29A 1.884(15) . ?
Si2B C26A 1.958(15) . ?
Si2A C26B 1.978(10) . ?
Si2A C32B 1.879(10) . ?
Si2A C29B 1.887(11) . ?
C28B H28A 0.9800 . ?
C28B H28B 0.9800 . ?
C28B H28C 0.9800 . ?
C28B C26B 1.521(15) . ?
C30B H30A 0.9800 . ?
C30B H30B 0.9800 . ?
C30B H30C 0.9800 . ?
C30B C29B 1.511(15) . ?
C26B H26B 1.0000 . ?
C26B C27B 1.565(14) . ?
C34B H34A 0.9800 . ?
C34B H34B 0.9800 . ?
C34B H34C 0.9800 . ?
C34B C32B 1.69(2) . ?
C27B H27A 0.9800 . ?
C27B H27B 0.9800 . ?
C27B H27C 0.9800 . ?
C33B H33A 0.9800 . ?
C33B H33B 0.9800 . ?
C33B H33C 0.9800 . ?
C33B C32B 1.522(14) . ?
C32B H32B 1.0000 . ?
C29B H29B 1.0000 . ?
C29B C31B 1.564(15) . ?
C31B H31A 0.9800 . ?
C31B H31B 0.9800 . ?
C31B H31C 0.9800 . ?
C32A H32A 1.0000 . ?
C32A C33A 1.49(3) . ?
C32A C34A 1.51(2) . ?
C33A H33D 0.9800 . ?
C33A H33E 0.9800 . ?
C33A H33F 0.9800 . ?
C34A H34D 0.9800 . ?
C34A H34E 0.9800 . ?
C34A H34F 0.9800 . ?
C29A H29A 1.0000 . ?
C29A C31A 1.532(15) . ?
C29A C30A 1.48(2) . ?
C31A H31D 0.9800 . ?
C31A H31E 0.9800 . ?
C31A H31F 0.9800 . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
C26A H26A 1.0000 . ?
C26A C27A 1.47(2) . ?
C26A C28A 1.50(2) . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C57 H57 0.9500 . ?
C57 C58 1.3900 . ?
C57 C56 1.3900 . ?
C58 H58 0.9500 . ?
C58 C59 1.3900 . ?
C59 H59 0.9500 . ?
C59 C54 1.3900 . ?
C54 C55 1.3900 . ?
C54 C53 1.454(18) . ?
C55 H55 0.9500 . ?
C55 C56 1.3900 . ?
C56 H56 0.9500 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?

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
Ce2 Ce2 C10 0(10) 4_566 4_566 ?
Ce2 Ce2 C10 0(10) 4_566 . ?
Ce2 Ce2 C11 0(10) 4_566 4_566 ?
Ce2 Ce2 C11 0(10) 4_566 . ?
Ce2 Ce2 C16 0(10) 4_566 4_566 ?
Ce2 Ce2 C16 0(10) 4_566 . ?
Ce2 Ce2 C13 0(10) 4_566 . ?
Ce2 Ce2 C13 0(10) 4_566 4_566 ?
Ce2 Ce2 C12 0(10) 4_566 4_566 ?
Ce2 Ce2 C12 0(10) 4_566 . ?
Ce2 Ce2 C14 0(10) 4_566 4_566 ?
Ce2 Ce2 C14 0(10) 4_566 . ?
Ce2 Ce2 C9 0(10) 4_566 4_566 ?
Ce2 Ce2 C9 0(10) 4_566 . ?
Ce2 Ce2 C15 0(10) 4_566 . ?
Ce2 Ce2 C15 0(10) 4_566 4_566 ?
C10 Ce2 C10 156.38(18) 4_566 . ?
C10 Ce2 C11 29.30(12) . . ?
C10 Ce2 C11 29.30(12) 4_566 4_566 ?
C10 Ce2 C11 130.93(12) . 4_566 ?
C10 Ce2 C11 130.93(12) 4_566 . ?
C10 Ce2 C13 102.24(12) 4_566 . ?
C10 Ce2 C13 102.24(12) . 4_566 ?
C10 Ce2 C13 74.65(12) . . ?
C10 Ce2 C13 74.65(12) 4_566 4_566 ?
C10 Ce2 C12 55.79(12) 4_566 4_566 ?
C10 Ce2 C12 110.83(13) . 4_566 ?
C10 Ce2 C12 55.79(12) . . ?
C10 Ce2 C12 110.83(13) 4_566 . ?
C10 Ce2 C9 29.30(12) . . ?
C10 Ce2 C9 172.71(13) . 4_566 ?
C10 Ce2 C9 29.30(12) 4_566 4_566 ?
C10 Ce2 C9 172.71(13) 4_566 . ?
C11 Ce2 C11 115.99(17) 4_566 . ?
C11 Ce2 C12 29.03(13) . . ?
C11 Ce2 C12 29.03(13) 4_566 4_566 ?
C11 Ce2 C12 109.82(12) 4_566 . ?
C11 Ce2 C12 109.83(12) . 4_566 ?
C11 Ce2 C9 150.33(12) . 4_566 ?
C11 Ce2 C9 150.32(12) 4_566 . ?
C11 Ce2 C9 56.05(11) 4_566 4_566 ?
C11 Ce2 C9 56.05(11) . . ?
C16 Ce2 C10 55.24(12) 4_566 4_566 ?
C16 Ce2 C10 55.24(12) . . ?
C16 Ce2 C10 147.70(12) 4_566 . ?
C16 Ce2 C10 147.70(12) . 4_566 ?
C16 Ce2 C11 166.69(12) 4_566 . ?
C16 Ce2 C11 74.90(12) 4_566 4_566 ?
C16 Ce2 C11 166.69(12) . 4_566 ?
C16 Ce2 C11 74.90(12) . . ?
C16 Ce2 C16 95.50(17) . 4_566 ?
C16 Ce2 C13 114.53(12) 4_566 . ?
C16 Ce2 C13 75.98(11) . . ?
C16 Ce2 C13 75.98(11) 4_566 4_566 ?
C16 Ce2 C13 114.53(12) . 4_566 ?
C16 Ce2 C12 83.42(12) . . ?
C16 Ce2 C12 142.52(12) 4_566 . ?
C16 Ce2 C12 142.52(12) . 4_566 ?
C16 Ce2 C12 83.42(12) 4_566 4_566 ?
C16 Ce2 C9 29.38(12) . . ?
C16 Ce2 C9 118.53(12) 4_566 . ?
C16 Ce2 C9 118.53(12) . 4_566 ?
C16 Ce2 C9 29.38(12) 4_566 4_566 ?
C13 Ce2 C11 54.71(13) 4_566 4_566 ?
C13 Ce2 C11 116.20(13) . 4_566 ?
C13 Ce2 C11 54.71(13) . . ?
C13 Ce2 C11 116.20(13) 4_566 . ?
C13 Ce2 C13 165.22(18) 4_566 . ?
C13 Ce2 C12 138.24(13) . 4_566 ?
C13 Ce2 C12 28.86(13) . . ?
C13 Ce2 C12 28.86(13) 4_566 4_566 ?
C13 Ce2 C12 138.24(13) 4_566 . ?
C13 Ce2 C9 100.68(11) 4_566 . ?
C13 Ce2 C9 83.69(11) . . ?
C13 Ce2 C9 100.68(11) . 4_566 ?
C13 Ce2 C9 83.69(11) 4_566 4_566 ?
C12 Ce2 C12 119.35(19) . 4_566 ?
C14 Ce2 C10 106.66(12) 4_566 . ?
C14 Ce2 C10 82.34(13) . . ?
C14 Ce2 C10 82.34(13) 4_566 4_566 ?
C14 Ce2 C10 106.66(12) . 4_566 ?
C14 Ce2 C11 131.74(13) . 4_566 ?
C14 Ce2 C11 74.41(14) 4_566 4_566 ?
C14 Ce2 C11 131.74(13) 4_566 . ?
C14 Ce2 C11 74.41(14) . . ?
C14 Ce2 C16 92.66(12) 4_566 . ?
C14 Ce2 C16 92.66(12) . 4_566 ?
C14 Ce2 C16 56.62(12) . . ?
C14 Ce2 C16 56.62(12) 4_566 4_566 ?
C14 Ce2 C13 29.40(13) . . ?
C14 Ce2 C13 165.36(13) 4_566 . ?
C14 Ce2 C13 29.40(13) 4_566 4_566 ?
C14 Ce2 C13 165.36(13) . 4_566 ?
C14 Ce2 C12 55.59(14) . . ?
C14 Ce2 C12 160.64(12) 4_566 . ?
C14 Ce2 C12 55.59(14) 4_566 4_566 ?
C14 Ce2 C12 160.64(12) . 4_566 ?
C14 Ce2 C14 135.99(19) . 4_566 ?
C14 Ce2 C9 90.89(12) 4_566 . ?
C14 Ce2 C9 90.89(12) . 4_566 ?
C14 Ce2 C9 76.41(12) . . ?
C14 Ce2 C9 76.41(12) 4_566 4_566 ?
C9 Ce2 C12 122.06(12) . 4_566 ?
C9 Ce2 C12 76.40(11) 4_566 4_566 ?
C9 Ce2 C12 76.40(11) . . ?
C9 Ce2 C12 122.06(12) 4_566 . ?
C9 Ce2 C9 145.94(17) . 4_566 ?
C15 Ce2 C10 74.77(13) . . ?
C15 Ce2 C10 123.63(12) . 4_566 ?
C15 Ce2 C10 74.77(13) 4_566 4_566 ?
C15 Ce2 C10 123.63(12) 4_566 . ?
C15 Ce2 C11 152.93(12) 4_566 . ?
C15 Ce2 C11 152.93(12) . 4_566 ?
C15 Ce2 C11 82.15(13) 4_566 4_566 ?
C15 Ce2 C11 82.15(13) . . ?
C15 Ce2 C16 85.02(12) 4_566 . ?
C15 Ce2 C16 85.02(12) . 4_566 ?
C15 Ce2 C16 29.59(12) . . ?
C15 Ce2 C16 29.59(12) 4_566 4_566 ?
C15 Ce2 C13 137.48(13) . 4_566 ?
C15 Ce2 C13 56.35(12) . . ?
C15 Ce2 C13 137.48(13) 4_566 . ?
C15 Ce2 C13 56.35(12) 4_566 4_566 ?
C15 Ce2 C12 75.72(13) 4_566 4_566 ?
C15 Ce2 C12 75.72(13) . . ?
C15 Ce2 C12 164.75(13) . 4_566 ?
C15 Ce2 C12 164.75(13) 4_566 . ?
C15 Ce2 C14 109.48(14) . 4_566 ?
C15 Ce2 C14 109.48(14) 4_566 . ?
C15 Ce2 C14 29.96(12) . . ?
C15 Ce2 C14 29.96(12) 4_566 4_566 ?
C15 Ce2 C9 56.24(12) 4_566 4_566 ?
C15 Ce2 C9 98.00(12) 4_566 . ?
C15 Ce2 C9 98.00(12) . 4_566 ?
C15 Ce2 C9 56.24(12) . . ?
C15 Ce2 C15 89.34(19) . 4_566 ?
C7 Ce1 C7 94.00(16) 3_656 . ?
C7 Ce1 C6 113.04(12) 3_656 . ?
C7 Ce1 C6 29.91(12) 3_656 3_656 ?
C7 Ce1 C6 29.91(12) . . ?
C7 Ce1 C6 113.04(12) . 3_656 ?
C7 Ce1 C8 90.43(11) . 3_656 ?
C7 Ce1 C8 90.43(11) 3_656 . ?
C7 Ce1 C8 29.48(11) . . ?
C7 Ce1 C8 29.48(11) 3_656 3_656 ?
C7 Ce1 C3 156.09(13) 3_656 . ?
C7 Ce1 C3 156.09(13) . 3_656 ?
C7 Ce1 C3 82.66(14) . . ?
C7 Ce1 C3 82.66(14) 3_656 3_656 ?
C7 Ce1 C2 126.87(13) 3_656 . ?
C7 Ce1 C2 75.10(13) . . ?
C7 Ce1 C2 75.10(13) 3_656 3_656 ?
C7 Ce1 C2 126.87(13) . 3_656 ?
C7 Ce1 C5 56.11(12) 3_656 3_656 ?
C7 Ce1 C5 140.02(13) 3_656 . ?
C7 Ce1 C5 56.11(12) . . ?
C7 Ce1 C5 140.03(13) . 3_656 ?
C7 Ce1 C4 168.56(13) . 3_656 ?
C7 Ce1 C4 168.56(13) 3_656 . ?
C7 Ce1 C4 75.97(13) . . ?
C7 Ce1 C4 75.97(13) 3_656 3_656 ?
C7 Ce1 C1 56.04(12) . . ?
C7 Ce1 C1 102.67(11) 3_656 . ?
C6 Ce1 C6 139.20(19) 3_656 . ?
C6 Ce1 C8 96.53(12) 3_656 . ?
C6 Ce1 C8 56.30(12) . . ?
C6 Ce1 C8 96.53(12) . 3_656 ?
C6 Ce1 C8 56.30(12) 3_656 3_656 ?
C6 Ce1 C3 74.76(15) . . ?
C6 Ce1 C3 131.67(15) . 3_656 ?
C6 Ce1 C3 131.66(15) 3_656 . ?
C6 Ce1 C3 74.76(15) 3_656 3_656 ?
C6 Ce1 C2 82.54(14) 3_656 3_656 ?
C6 Ce1 C2 82.54(14) . . ?
C6 Ce1 C2 107.76(14) . 3_656 ?
C6 Ce1 C2 107.76(14) 3_656 . ?
C6 Ce1 C5 29.20(14) 3_656 3_656 ?
C6 Ce1 C5 168.40(13) . 3_656 ?
C6 Ce1 C5 168.40(13) 3_656 . ?
C6 Ce1 C5 29.20(14) . . ?
C6 Ce1 C4 160.49(14) 3_656 . ?
C6 Ce1 C4 160.50(14) . 3_656 ?
C6 Ce1 C4 55.56(14) . . ?
C6 Ce1 C4 55.56(14) 3_656 3_656 ?
C6 Ce1 C1 93.99(12) 3_656 . ?
C6 Ce1 C1 75.94(12) . . ?
C8 Ce1 C8 101.50(15) 3_656 . ?
C8 Ce1 C5 116.50(13) 3_656 . ?
C8 Ce1 C5 75.37(12) 3_656 3_656 ?
C8 Ce1 C5 116.50(12) . 3_656 ?
C8 Ce1 C5 75.37(12) . . ?
C8 Ce1 C4 83.48(12) . . ?
C8 Ce1 C4 142.92(13) . 3_656 ?
C8 Ce1 C4 83.48(12) 3_656 3_656 ?
C8 Ce1 C4 142.92(13) 3_656 . ?
C8 Ce1 C1 123.90(11) 3_656 . ?
C8 Ce1 C1 29.23(11) . . ?
C3 Ce1 C8 171.18(15) 3_656 . ?
C3 Ce1 C8 75.01(12) 3_656 3_656 ?
C3 Ce1 C8 75.01(12) . . ?
C3 Ce1 C8 171.19(15) . 3_656 ?
C3 Ce1 C3 109.6(2) 3_656 . ?
C3 Ce1 C2 125.51(13) 3_656 . ?
C3 Ce1 C2 125.51(13) . 3_656 ?
C3 Ce1 C2 29.46(14) . . ?
C3 Ce1 C2 29.46(14) 3_656 3_656 ?
C3 Ce1 C5 113.45(15) 3_656 . ?
C3 Ce1 C5 54.95(16) . . ?
C3 Ce1 C5 113.45(15) . 3_656 ?
C3 Ce1 C5 54.95(16) 3_656 3_656 ?
C3 Ce1 C4 29.60(15) 3_656 3_656 ?
C3 Ce1 C4 104.24(15) 3_656 . ?
C3 Ce1 C4 104.24(15) . 3_656 ?
C3 Ce1 C4 29.60(15) . . ?
C3 Ce1 C1 55.99(12) . . ?
C3 Ce1 C1 147.81(13) 3_656 . ?
C2 Ce1 C8 55.28(12) 3_656 3_656 ?
C2 Ce1 C8 55.28(11) . . ?
C2 Ce1 C8 152.58(12) . 3_656 ?
C2 Ce1 C8 152.58(12) 3_656 . ?
C2 Ce1 C2 150.88(17) 3_656 . ?
C2 Ce1 C5 74.72(15) 3_656 3_656 ?
C2 Ce1 C5 74.72(15) . . ?
C2 Ce1 C5 100.75(14) 3_656 . ?
C2 Ce1 C5 100.75(14) . 3_656 ?
C2 Ce1 C4 56.42(15) . . ?
C2 Ce1 C4 106.34(14) 3_656 . ?
C2 Ce1 C4 56.41(15) 3_656 3_656 ?
C2 Ce1 C4 106.34(14) . 3_656 ?
C2 Ce1 C1 176.16(14) 3_656 . ?
C2 Ce1 C1 29.23(11) . . ?
C5 Ce1 C5 162.40(19) 3_656 . ?
C5 Ce1 C4 135.34(14) 3_656 . ?
C5 Ce1 C4 28.75(14) 3_656 3_656 ?
C5 Ce1 C4 135.34(14) . 3_656 ?
C5 Ce1 C4 28.75(14) . . ?
C5 Ce1 C1 101.45(13) 3_656 . ?
C5 Ce1 C1 82.97(12) . . ?
C4 Ce1 C4 114.5(2) . 3_656 ?
C4 Ce1 C1 76.49(13) . . ?
C4 Ce1 C1 120.18(13) 3_656 . ?
C7 K1 C10 117.25(10) . . ?
C7 K1 C6 27.41(11) . . ?
C7 K1 C8 25.91(10) . . ?
C7 K1 C3 63.17(10) . . ?
C7 K1 C11 140.27(11) . . ?
C7 K1 C16 91.07(11) . . ?
C7 K1 C2 57.98(10) . . ?
C7 K1 C13 149.00(11) . . ?
C7 K1 C12 160.20(11) . . ?
C7 K1 C14 122.71(12) . . ?
C7 K1 C5 49.32(11) . . ?
C7 K1 C9 98.18(11) . . ?
C7 K1 C15 99.94(12) . . ?
C7 K1 C4 61.52(10) . . ?
C7 K1 C1 46.15(10) . . ?
C10 K1 C3 179.58(10) . . ?
C10 K1 C2 158.87(10) . . ?
C10 K1 C4 158.08(11) . . ?
C10 K1 C1 138.69(10) . . ?
C6 K1 C10 123.11(12) . . ?
C6 K1 C8 49.59(10) . . ?
C6 K1 C3 57.23(11) . . ?
C6 K1 C11 143.41(12) . . ?
C6 K1 C16 82.72(12) . . ?
C6 K1 C2 63.57(11) . . ?
C6 K1 C13 124.08(12) . . ?
C6 K1 C12 145.59(11) . . ?
C6 K1 C14 98.38(12) . . ?
C6 K1 C5 25.53(12) . . ?
C6 K1 C9 99.74(12) . . ?
C6 K1 C4 44.91(12) . . ?
C6 K1 C1 62.48(11) . . ?
C8 K1 C10 123.74(10) . . ?
C8 K1 C3 56.64(10) . . ?
C8 K1 C11 140.90(10) . . ?
C8 K1 C2 42.20(9) . . ?
C8 K1 C12 162.13(11) . . ?
C8 K1 C5 63.95(10) . . ?
C8 K1 C9 112.57(10) . . ?
C8 K1 C4 65.91(10) . . ?
C8 K1 C1 23.44(9) . . ?
C11 K1 C10 23.23(9) . . ?
C11 K1 C3 156.36(10) . . ?
C11 K1 C2 152.48(9) . . ?
C11 K1 C4 153.18(11) . . ?
C11 K1 C1 145.03(10) . . ?
C16 K1 C10 44.93(10) . . ?
C16 K1 C8 113.22(10) . . ?
C16 K1 C3 135.23(11) . . ?
C16 K1 C11 60.82(10) . . ?
C16 K1 C2 146.21(10) . . ?
C16 K1 C12 69.78(10) . . ?
C16 K1 C5 93.62(12) . . ?
C16 K1 C9 24.50(10) . . ?
C16 K1 C4 114.16(11) . . ?
C16 K1 C1 136.43(10) . . ?
C2 K1 C3 21.30(10) . . ?
C13 K1 C10 60.71(10) . . ?
C13 K1 C8 173.20(11) . . ?
C13 K1 C3 118.92(11) . . ?
C13 K1 C11 45.14(11) . . ?
C13 K1 C16 65.66(10) . . ?
C13 K1 C2 135.30(10) . . ?
C13 K1 C12 24.65(11) . . ?
C13 K1 C5 109.27(12) . . ?
C13 K1 C9 69.42(10) . . ?
C13 K1 C4 108.06(11) . . ?
C13 K1 C1 156.09(11) . . ?
C12 K1 C10 45.05(10) . . ?
C12 K1 C3 134.53(11) . . ?
C12 K1 C11 23.79(10) . . ?
C12 K1 C2 141.82(10) . . ?
C12 K1 C9 62.30(10) . . ?
C12 K1 C4 130.23(11) . . ?
C12 K1 C1 151.11(10) . . ?
C14 K1 C10 67.49(10) . . ?
C14 K1 C8 147.85(12) . . ?
C14 K1 C3 112.29(12) . . ?
C14 K1 C11 61.67(11) . . ?
C14 K1 C16 50.17(11) . . ?
C14 K1 C2 133.41(11) . . ?
C14 K1 C13 26.32(12) . . ?
C14 K1 C12 48.05(12) . . ?
C14 K1 C5 87.87(12) . . ?
C14 K1 C9 64.60(10) . . ?
C14 K1 C4 94.26(12) . . ?
C14 K1 C1 152.63(11) . . ?
C5 K1 C10 138.53(12) . . ?
C5 K1 C3 41.66(12) . . ?
C5 K1 C11 148.27(11) . . ?
C5 K1 C2 56.85(11) . . ?
C5 K1 C12 133.92(12) . . ?
C5 K1 C9 115.98(12) . . ?
C5 K1 C4 22.58(12) . . ?
C5 K1 C1 66.44(11) . . ?
C9 K1 C10 23.53(10) . . ?
C9 K1 C3 156.76(10) . . ?
C9 K1 C11 44.87(10) . . ?
C9 K1 C2 154.68(10) . . ?
C9 K1 C4 137.77(11) . . ?
C9 K1 C1 134.30(10) . . ?
C15 K1 C10 61.49(10) . . ?
C15 K1 C6 81.03(12) . . ?
C15 K1 C8 125.72(11) . . ?
C15 K1 C3 118.49(11) . . ?
C15 K1 C11 67.80(10) . . ?
C15 K1 C16 26.25(10) . . ?
C15 K1 C2 137.61(11) . . ?
C15 K1 C13 50.33(11) . . ?
C15 K1 C12 65.11(11) . . ?
C15 K1 C14 27.45(11) . . ?
C15 K1 C5 81.08(12) . . ?
C15 K1 C9 47.77(10) . . ?
C15 K1 C4 96.68(12) . . ?
C15 K1 C1 143.51(11) . . ?
C4 K1 C3 21.94(11) . . ?
C4 K1 C2 41.72(10) . . ?
C1 K1 C3 41.60(10) . . ?
C1 K1 C2 21.98(9) . . ?
C1 K1 C4 58.39(10) . . ?
C9 Si3 C38 109.51(19) . . ?
C9 Si3 C35 114.3(2) . . ?
C9 Si3 C41 108.1(2) . . ?
C35 Si3 C38 106.8(2) . . ?
C35 Si3 C41 110.8(3) . . ?
C41 Si3 C38 107.1(2) . . ?
C20 Si1 C17 106.3(2) . . ?
C20 Si1 C1 108.39(19) . . ?
C17 Si1 C1 110.53(19) . . ?
C23 Si1 C20 106.1(2) . . ?
C23 Si1 C17 112.8(2) . . ?
C23 Si1 C1 112.3(2) . . ?
Ce1 C7 K1 118.37(13) . . ?
Ce1 C7 H7 128.8 . . ?
K1 C7 H7 112.5 . . ?
C6 C7 Ce1 75.2(2) . . ?
C6 C7 K1 76.8(2) . . ?
C6 C7 H7 112.3 . . ?
C8 C7 Ce1 77.2(2) . . ?
C8 C7 K1 86.4(2) . . ?
C8 C7 H7 112.3 . . ?
C8 C7 C6 135.4(4) . . ?
Ce2 C10 Ce2 0.0 4_566 . ?
Ce2 C10 K1 97.92(12) . . ?
Ce2 C10 K1 97.92(12) 4_566 . ?
Ce2 C10 H10 130.4 . . ?
Ce2 C10 H10 130.4 4_566 . ?
K1 C10 H10 131.7 . . ?
C11 C10 Ce2 76.5(2) . 4_566 ?
C11 C10 Ce2 76.5(2) . . ?
C11 C10 K1 78.2(3) . . ?
C11 C10 H10 110.9 . . ?
C11 C10 C9 138.2(4) . . ?
C9 C10 Ce2 76.8(2) . . ?
C9 C10 Ce2 76.8(2) . 4_566 ?
C9 C10 K1 74.3(2) . . ?
C9 C10 H10 110.9 . . ?
Ce1 C6 K1 117.77(15) . . ?
Ce1 C6 H6 128.8 . . ?
K1 C6 H6 112.9 . . ?
C7 C6 Ce1 74.9(2) . . ?
C7 C6 K1 75.8(2) . . ?
C7 C6 H6 112.1 . . ?
C5 C6 Ce1 77.8(3) . . ?
C5 C6 K1 87.3(3) . . ?
C5 C6 C7 135.8(4) . . ?
C5 C6 H6 112.1 . . ?
Ce1 C8 K1 109.61(12) . . ?
Ce1 C8 H8 131.9 . . ?
K1 C8 H8 116.4 . . ?
C7 C8 Ce1 73.3(2) . . ?
C7 C8 K1 67.7(2) . . ?
C7 C8 H8 111.8 . . ?
C7 C8 C1 136.3(4) . . ?
C1 C8 Ce1 77.9(2) . . ?
C1 C8 K1 92.8(2) . . ?
C1 C8 H8 111.8 . . ?
Ce1 C3 K1 95.39(14) . . ?
Ce1 C3 H3 129.0 . . ?
K1 C3 H3 135.6 . . ?
C2 C3 Ce1 76.1(2) . . ?
C2 C3 K1 78.7(3) . . ?
C2 C3 H3 110.8 . . ?
C2 C3 C4 138.3(5) . . ?
C4 C3 Ce1 78.0(3) . . ?
C4 C3 K1 71.8(3) . . ?
C4 C3 H3 110.8 . . ?
Si1 C20 H20 106.6 . . ?
C21 C20 Si1 112.6(3) . . ?
C21 C20 H20 106.6 . . ?
C21 C20 C22 110.2(4) . . ?
C22 C20 Si1 113.6(3) . . ?
C22 C20 H20 106.6 . . ?
Ce2 C11 Ce2 0.0 4_566 . ?
Ce2 C11 K1 97.50(12) . . ?
Ce2 C11 K1 97.50(12) 4_566 . ?
Ce2 C11 H11 131.1 . . ?
Ce2 C11 H11 131.1 4_566 . ?
K1 C11 H11 131.4 . . ?
C10 C11 Ce2 74.2(2) . . ?
C10 C11 Ce2 74.2(2) . 4_566 ?
C10 C11 K1 78.6(3) . . ?
C10 C11 H11 111.2 . . ?
C10 C11 C12 137.6(4) . . ?
C12 C11 Ce2 78.2(2) . . ?
C12 C11 Ce2 78.2(2) . 4_566 ?
C12 C11 K1 73.7(3) . . ?
C12 C11 H11 111.2 . . ?
Ce2 C16 Ce2 0.000(8) 4_566 . ?
Ce2 C16 K1 106.86(12) . . ?
Ce2 C16 K1 106.86(12) 4_566 . ?
Ce2 C16 H16 131.2 . . ?
Ce2 C16 H16 131.2 4_566 . ?
K1 C16 H16 121.0 . . ?
C9 C16 Ce2 77.2(2) . . ?
C9 C16 Ce2 77.2(2) . 4_566 ?
C9 C16 K1 87.7(2) . . ?
C9 C16 H16 111.8 . . ?
C15 C16 Ce2 74.4(2) . . ?
C15 C16 Ce2 74.4(2) . 4_566 ?
C15 C16 K1 70.0(2) . . ?
C15 C16 H16 111.8 . . ?
C15 C16 C9 136.3(4) . . ?
Ce1 C2 K1 95.36(13) . . ?
Ce1 C2 H2 130.1 . . ?
K1 C2 H2 134.4 . . ?
C3 C2 Ce1 74.4(2) . . ?
C3 C2 K1 80.0(3) . . ?
C3 C2 H2 111.4 . . ?
C3 C2 C1 137.1(5) . . ?
C1 C2 Ce1 78.3(2) . . ?
C1 C2 K1 70.3(3) . . ?
C1 C2 H2 111.4 . . ?
Ce2 C13 Ce2 0.0 4_566 . ?
Ce2 C13 K1 105.98(12) 4_566 . ?
Ce2 C13 K1 105.98(12) . . ?
Ce2 C13 H13 131.3 . . ?
Ce2 C13 H13 131.3 4_566 . ?
K1 C13 H13 121.6 . . ?
C12 C13 Ce2 78.4(2) . . ?
C12 C13 Ce2 78.4(2) . 4_566 ?
C12 C13 K1 86.9(2) . . ?
C12 C13 H13 111.7 . . ?
C14 C13 Ce2 73.3(2) . . ?
C14 C13 Ce2 73.3(2) . 4_566 ?
C14 C13 K1 70.4(2) . . ?
C14 C13 H13 111.7 . . ?
C14 C13 C12 136.5(4) . . ?
Si1 C17 H17 106.3 . . ?
C18 C17 Si1 112.4(3) . . ?
C18 C17 H17 106.3 . . ?
C19 C17 Si1 115.6(3) . . ?
C19 C17 H17 106.3 . . ?
C19 C17 C18 109.4(4) . . ?
Ce2 C12 Ce2 0.0 4_566 . ?
Ce2 C12 K1 98.63(12) 4_566 . ?
Ce2 C12 K1 98.63(12) . . ?
C11 C12 Ce2 72.7(2) . . ?
C11 C12 Ce2 72.7(2) . 4_566 ?
C11 C12 K1 82.5(2) . . ?
C11 C12 Si4A 119.7(4) . . ?
C11 C12 Si4B 108.4(3) . . ?
C13 C12 Ce2 72.7(2) . . ?
C13 C12 Ce2 72.7(2) . 4_566 ?
C13 C12 K1 68.4(2) . . ?
C13 C12 C11 130.0(4) . . ?
C13 C12 Si4A 109.7(3) . . ?
C13 C12 Si4B 121.6(3) . . ?
Si4A C12 Ce2 142.5(2) . 4_566 ?
Si4A C12 Ce2 142.5(2) . . ?
Si4A C12 K1 117.4(2) . . ?
Si4B C12 Ce2 132.6(2) . . ?
Si4B C12 K1 128.8(2) . . ?
Ce2 C14 Ce2 0.000(10) 4_566 . ?
Ce2 C14 K1 111.94(15) 4_566 . ?
Ce2 C14 K1 111.94(15) . . ?
Ce2 C14 H14 129.5 . . ?
Ce2 C14 H14 129.5 4_566 . ?
K1 C14 H14 118.3 . . ?
C13 C14 Ce2 77.3(2) . 4_566 ?
C13 C14 Ce2 77.3(2) . . ?
C13 C14 K1 83.3(3) . . ?
C13 C14 H14 112.3 . . ?
C13 C14 C15 135.5(4) . . ?
C15 C14 Ce2 74.7(2) . . ?
C15 C14 Ce2 74.7(2) . 4_566 ?
C15 C14 K1 76.0(2) . . ?
C15 C14 H14 112.3 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Ce1 C5 K1 108.38(14) . . ?
Ce1 C5 H5 134.9 . . ?
K1 C5 H5 114.7 . . ?
C6 C5 Ce1 73.0(3) . . ?
C6 C5 K1 67.1(2) . . ?
C6 C5 H5 111.8 . . ?
C4 C5 Ce1 76.6(3) . . ?
C4 C5 K1 94.5(3) . . ?
C4 C5 C6 136.4(5) . . ?
C4 C5 H5 111.8 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
Ce2 C9 Ce2 0.000(10) 4_566 . ?
Ce2 C9 K1 99.47(11) 4_566 . ?
Ce2 C9 K1 99.47(11) . . ?
Si3 C9 Ce2 134.16(19) . 4_566 ?
Si3 C9 Ce2 134.16(19) . . ?
Si3 C9 K1 126.27(17) . . ?
C10 C9 Ce2 73.9(2) . 4_566 ?
C10 C9 Ce2 73.9(2) . . ?
C10 C9 K1 82.1(3) . . ?
C10 C9 Si3 111.6(3) . . ?
C10 C9 C16 130.4(4) . . ?
C16 C9 Ce2 73.4(2) . . ?
C16 C9 Ce2 73.4(2) . 4_566 ?
C16 C9 K1 67.9(2) . . ?
C16 C9 Si3 117.9(3) . . ?
Ce2 C15 Ce2 0.000(8) 4_566 . ?
Ce2 C15 K1 112.37(15) . . ?
Ce2 C15 K1 112.37(15) 4_566 . ?
Ce2 C15 H15 130.8 . . ?
Ce2 C15 H15 130.8 4_566 . ?
K1 C15 H15 116.7 . . ?
C16 C15 Ce2 76.0(2) . . ?
C16 C15 Ce2 76.0(2) . 4_566 ?
C16 C15 K1 83.7(2) . . ?
C16 C15 C14 135.4(4) . . ?
C16 C15 H15 112.3 . . ?
C14 C15 Ce2 75.3(2) . . ?
C14 C15 Ce2 75.3(2) . 4_566 ?
C14 C15 K1 76.6(2) . . ?
C14 C15 H15 112.3 . . ?
Si1 C23 H23 106.8 . . ?
C24 C23 Si1 114.0(3) . . ?
C24 C23 H23 106.8 . . ?
C25 C23 Si1 113.3(3) . . ?
C25 C23 C24 108.7(5) . . ?
C25 C23 H23 106.8 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Ce1 C4 K1 98.20(12) . . ?
C3 C4 Ce1 72.4(3) . . ?
C3 C4 K1 86.2(3) . . ?
C3 C4 Si2B 104.9(4) . . ?
C3 C4 Si2A 117.9(4) . . ?
C5 C4 Ce1 74.7(3) . . ?
C5 C4 K1 62.9(3) . . ?
C5 C4 C3 130.3(4) . . ?
C5 C4 Si2B 124.7(4) . . ?
C5 C4 Si2A 111.3(4) . . ?
Si2B C4 Ce1 132.4(3) . . ?
Si2B C4 K1 129.3(3) . . ?
Si2A C4 Ce1 140.0(3) . . ?
Si2A C4 K1 120.2(2) . . ?
Si3 C38 H38A 105.7 . . ?
Si3 C38 H38 104.9 . . ?
C39A C38 Si3 118.5(6) . . ?
C39A C38 H38A 105.7 . . ?
C39A C38 C40A 107.4(6) . . ?
C40A C38 Si3 112.9(5) . . ?
C40A C38 H38A 105.7 . . ?
C40B C38 Si3 120.2(6) . . ?
C40B C38 H38 104.9 . . ?
C40B C38 C39B 111.3(8) . . ?
C39B C38 Si3 109.4(6) . . ?
C39B C38 H38 104.9 . . ?
Ce1 C1 K1 98.93(12) . . ?
Si1 C1 Ce1 141.2(2) . . ?
Si1 C1 K1 119.25(17) . . ?
C8 C1 Ce1 72.9(2) . . ?
C8 C1 K1 63.8(2) . . ?
C8 C1 Si1 116.4(3) . . ?
C2 C1 Ce1 72.4(2) . . ?
C2 C1 K1 87.7(3) . . ?
C2 C1 Si1 113.2(3) . . ?
C2 C1 C8 130.1(4) . . ?
Si3 C35 H35 104.6 . . ?
C36 C35 Si3 115.7(4) . . ?
C36 C35 H35 104.6 . . ?
C37 C35 Si3 115.0(4) . . ?
C37 C35 H35 104.6 . . ?
C37 C35 C36 110.8(5) . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si3 C41 H41 106.2 . . ?
C43 C41 Si3 114.1(4) . . ?
C43 C41 H41 106.2 . . ?
C43 C41 C42 110.1(5) . . ?
C42 C41 Si3 113.4(4) . . ?
C42 C41 H41 106.2 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C38 C39A H39A 109.5 . . ?
C38 C39A H39B 109.5 . . ?
C38 C39A H39C 109.5 . . ?
H39A C39A H39B 109.5 . . ?
H39A C39A H39C 109.5 . . ?
H39B C39A H39C 109.5 . . ?
C38 C40A H40A 109.5 . . ?
C38 C40A H40B 109.5 . . ?
C38 C40A H40C 109.5 . . ?
H40A C40A H40B 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
C38 C40B H40D 109.5 . . ?
C38 C40B H40E 109.5 . . ?
C38 C40B H40F 109.5 . . ?
H40D C40B H40E 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
C38 C39B H39D 109.5 . . ?
C38 C39B H39E 109.5 . . ?
C38 C39B H39F 109.5 . . ?
H39D C39B H39E 109.5 . . ?
H39D C39B H39F 109.5 . . ?
H39E C39B H39F 109.5 . . ?
C12 Si4A C44A 111.4(5) . . ?
C12 Si4A C50A 105.7(7) . . ?
C47A Si4A C12 111.9(4) . . ?
C47A Si4A C44A 106.6(8) . . ?
C47A Si4A C50A 108.6(9) . . ?
C44A Si4A C50A 112.7(9) . . ?
C50B Si4B C12 118.0(10) . . ?
C50B Si4B C47B 113.5(10) . . ?
C50B Si4B C44B 95.8(9) . . ?
C47B Si4B C12 112.2(4) . . ?
C47B Si4B C44B 110.6(5) . . ?
C44B Si4B C12 104.9(4) . . ?
Si4B C50B H50B 108.6 . . ?
C52B C50B Si4B 128(2) . . ?
C52B C50B H50B 108.6 . . ?
C51B C50B Si4B 104.1(15) . . ?
C51B C50B H50B 108.6 . . ?
C51B C50B C52B 97.0(15) . . ?
H51A C51A H51B 109.5 . . ?
H51A C51A H51C 109.5 . . ?
H51B C51A H51C 109.5 . . ?
C50A C51A H51A 109.5 . . ?
C50A C51A H51B 109.5 . . ?
C50A C51A H51C 109.5 . . ?
Si4B C47B H47B 105.9 . . ?
C49B C47B Si4B 115.6(6) . . ?
C49B C47B H47B 105.9 . . ?
C49B C47B C48B 109.4(7) . . ?
C48B C47B Si4B 113.3(7) . . ?
C48B C47B H47B 105.9 . . ?
C50B C52B H52A 109.5 . . ?
C50B C52B H52B 109.5 . . ?
C50B C52B H52C 109.5 . . ?
H52A C52B H52B 109.5 . . ?
H52A C52B H52C 109.5 . . ?
H52B C52B H52C 109.5 . . ?
H46A C46B H46B 109.5 . . ?
H46A C46B H46C 109.5 . . ?
H46B C46B H46C 109.5 . . ?
C44B C46B H46A 109.5 . . ?
C44B C46B H46B 109.5 . . ?
C44B C46B H46C 109.5 . . ?
C47B C49B H49A 109.5 . . ?
C47B C49B H49B 109.5 . . ?
C47B C49B H49C 109.5 . . ?
H49A C49B H49B 109.5 . . ?
H49A C49B H49C 109.5 . . ?
H49B C49B H49C 109.5 . . ?
Si4B C44B H44B 106.8 . . ?
C46B C44B Si4B 115.1(10) . . ?
C46B C44B H44B 106.8 . . ?
C46B C44B C45B 103.3(10) . . ?
C45B C44B Si4B 117.4(9) . . ?
C45B C44B H44B 106.8 . . ?
H49D C49A H49E 109.5 . . ?
H49D C49A H49F 109.5 . . ?
H49E C49A H49F 109.5 . . ?
C47A C49A H49D 109.5 . . ?
C47A C49A H49E 109.5 . . ?
C47A C49A H49F 109.5 . . ?
C47B C48B H48A 109.5 . . ?
C47B C48B H48B 109.5 . . ?
C47B C48B H48C 109.5 . . ?
H48A C48B H48B 109.5 . . ?
H48A C48B H48C 109.5 . . ?
H48B C48B H48C 109.5 . . ?
H48D C48A H48E 109.5 . . ?
H48D C48A H48F 109.5 . . ?
H48E C48A H48F 109.5 . . ?
C47A C48A H48D 109.5 . . ?
C47A C48A H48E 109.5 . . ?
C47A C48A H48F 109.5 . . ?
Si4A C47A H47A 105.6 . . ?
C49A C47A Si4A 112.2(9) . . ?
C49A C47A H47A 105.6 . . ?
C48A C47A Si4A 117.6(11) . . ?
C48A C47A C49A 109.4(13) . . ?
C48A C47A H47A 105.6 . . ?
C44B C45B H45A 109.5 . . ?
C44B C45B H45B 109.5 . . ?
C44B C45B H45C 109.5 . . ?
H45A C45B H45B 109.5 . . ?
H45A C45B H45C 109.5 . . ?
H45B C45B H45C 109.5 . . ?
Si4A C44A H44A 105.2 . . ?
C46A C44A Si4A 119.7(12) . . ?
C46A C44A H44A 105.2 . . ?
C45A C44A Si4A 110.5(9) . . ?
C45A C44A H44A 105.2 . . ?
C45A C44A C46A 109.9(14) . . ?
C44A C46A H46D 109.5 . . ?
C44A C46A H46E 109.5 . . ?
C44A C46A H46F 109.5 . . ?
H46D C46A H46E 109.5 . . ?
H46D C46A H46F 109.5 . . ?
H46E C46A H46F 109.5 . . ?
C44A C45A H45D 109.5 . . ?
C44A C45A H45E 109.5 . . ?
C44A C45A H45F 109.5 . . ?
H45D C45A H45E 109.5 . . ?
H45D C45A H45F 109.5 . . ?
H45E C45A H45F 109.5 . . ?
Si4A C50A H50A 102.3 . . ?
C51A C50A Si4A 129.3(18) . . ?
C51A C50A H50A 102.3 . . ?
C51A C50A C52A 121.8(18) . . ?
C52A C50A Si4A 95.0(18) . . ?
C52A C50A H50A 102.3 . . ?
C50B C51B H51D 109.5 . . ?
C50B C51B H51E 109.5 . . ?
C50B C51B H51F 109.5 . . ?
H51D C51B H51E 109.5 . . ?
H51D C51B H51F 109.5 . . ?
H51E C51B H51F 109.5 . . ?
C50A C52A H52D 109.5 . . ?
C50A C52A H52E 109.5 . . ?
C50A C52A H52F 109.5 . . ?
H52D C52A H52E 109.5 . . ?
H52D C52A H52F 109.5 . . ?
H52E C52A H52F 109.5 . . ?
C4 Si2B C26A 98.2(5) . . ?
C32A Si2B C4 117.6(6) . . ?
C32A Si2B C26A 109.8(8) . . ?
C29A Si2B C4 113.5(5) . . ?
C29A Si2B C32A 105.0(8) . . ?
C29A Si2B C26A 113.0(6) . . ?
C4 Si2A C26B 114.8(4) . . ?
C32B Si2A C4 108.2(4) . . ?
C32B Si2A C26B 103.7(5) . . ?
C32B Si2A C29B 114.7(5) . . ?
C29B Si2A C4 112.4(4) . . ?
C29B Si2A C26B 102.8(4) . . ?
H28A C28B H28B 109.5 . . ?
H28A C28B H28C 109.5 . . ?
H28B C28B H28C 109.5 . . ?
C26B C28B H28A 109.5 . . ?
C26B C28B H28B 109.5 . . ?
C26B C28B H28C 109.5 . . ?
H30A C30B H30B 109.5 . . ?
H30A C30B H30C 109.5 . . ?
H30B C30B H30C 109.5 . . ?
C29B C30B H30A 109.5 . . ?
C29B C30B H30B 109.5 . . ?
C29B C30B H30C 109.5 . . ?
Si2A C26B H26B 105.3 . . ?
C28B C26B Si2A 115.5(7) . . ?
C28B C26B H26B 105.3 . . ?
C28B C26B C27B 116.2(9) . . ?
C27B C26B Si2A 108.0(7) . . ?
C27B C26B H26B 105.3 . . ?
H34A C34B H34B 109.5 . . ?
H34A C34B H34C 109.5 . . ?
H34B C34B H34C 109.5 . . ?
C32B C34B H34A 109.5 . . ?
C32B C34B H34B 109.5 . . ?
C32B C34B H34C 109.5 . . ?
C26B C27B H27A 109.5 . . ?
C26B C27B H27B 109.5 . . ?
C26B C27B H27C 109.5 . . ?
H27A C27B H27B 109.5 . . ?
H27A C27B H27C 109.5 . . ?
H27B C27B H27C 109.5 . . ?
H33A C33B H33B 109.5 . . ?
H33A C33B H33C 109.5 . . ?
H33B C33B H33C 109.5 . . ?
C32B C33B H33A 109.5 . . ?
C32B C33B H33B 109.5 . . ?
C32B C33B H33C 109.5 . . ?
Si2A C32B H32B 106.7 . . ?
C34B C32B Si2A 109.9(8) . . ?
C34B C32B H32B 106.7 . . ?
C33B C32B Si2A 116.1(8) . . ?
C33B C32B C34B 110.3(10) . . ?
C33B C32B H32B 106.7 . . ?
Si2A C29B H29B 107.6 . . ?
C30B C29B Si2A 112.4(8) . . ?
C30B C29B H29B 107.6 . . ?
C30B C29B C31B 109.7(9) . . ?
C31B C29B Si2A 111.7(7) . . ?
C31B C29B H29B 107.6 . . ?
C29B C31B H31A 109.5 . . ?
C29B C31B H31B 109.5 . . ?
C29B C31B H31C 109.5 . . ?
H31A C31B H31B 109.5 . . ?
H31A C31B H31C 109.5 . . ?
H31B C31B H31C 109.5 . . ?
Si2B C32A H32A 103.5 . . ?
C33A C32A Si2B 115.8(12) . . ?
C33A C32A H32A 103.5 . . ?
C33A C32A C34A 110.8(15) . . ?
C34A C32A Si2B 117.5(14) . . ?
C34A C32A H32A 103.5 . . ?
C32A C33A H33D 109.5 . . ?
C32A C33A H33E 109.5 . . ?
C32A C33A H33F 109.5 . . ?
H33D C33A H33E 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
C32A C34A H34D 109.5 . . ?
C32A C34A H34E 109.5 . . ?
C32A C34A H34F 109.5 . . ?
H34D C34A H34E 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
Si2B C29A H29A 105.1 . . ?
C31A C29A Si2B 114.2(10) . . ?
C31A C29A H29A 105.1 . . ?
C30A C29A Si2B 116.6(8) . . ?
C30A C29A H29A 105.1 . . ?
C30A C29A C31A 109.6(12) . . ?
C29A C31A H31D 109.5 . . ?
C29A C31A H31E 109.5 . . ?
C29A C31A H31F 109.5 . . ?
H31D C31A H31E 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
C29A C30A H30D 109.5 . . ?
C29A C30A H30E 109.5 . . ?
C29A C30A H30F 109.5 . . ?
H30D C30A H30E 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
Si2B C26A H26A 105.9 . . ?
C27A C26A Si2B 115.1(10) . . ?
C27A C26A H26A 105.9 . . ?
C27A C26A C28A 103.0(14) . . ?
C28A C26A Si2B 120.1(14) . . ?
C28A C26A H26A 105.9 . . ?
C26A C27A H27D 109.5 . . ?
C26A C27A H27E 109.5 . . ?
C26A C27A H27F 109.5 . . ?
H27D C27A H27E 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C26A C28A H28D 109.5 . . ?
C26A C28A H28E 109.5 . . ?
C26A C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C58 C57 H57 120.0 . . ?
C58 C57 C56 120.0 . . ?
C56 C57 H57 120.0 . . ?
C57 C58 H58 120.0 . . ?
C57 C58 C59 120.0 . . ?
C59 C58 H58 120.0 . . ?
C58 C59 H59 120.0 . . ?
C54 C59 C58 120.0 . . ?
C54 C59 H59 120.0 . . ?
C59 C54 C53 125.5(11) . . ?
C55 C54 C59 120.0 . . ?
C55 C54 C53 114.3(11) . . ?
C54 C55 H55 120.0 . . ?
C54 C55 C56 120.0 . . ?
C56 C55 H55 120.0 . . ?
C57 C56 H56 120.0 . . ?
C55 C56 C57 120.0 . . ?
C55 C56 H56 120.0 . . ?
C54 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
C54 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?

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
Ce2 C10 C11 Ce2 0.000(0) . . . 4_566 ?
Ce2 C10 C11 Ce2 0.000(0) 4_566 . . . ?
Ce2 C10 C11 K1 101.26(9) 4_566 . . . ?
Ce2 C10 C11 K1 101.26(9) . . . . ?
Ce2 C10 C11 C12 51.4(5) 4_566 . . . ?
Ce2 C10 C11 C12 51.4(5) . . . . ?
Ce2 C10 C9 Ce2 0.000(0) 4_566 . . . ?
Ce2 C10 C9 Ce2 0.000(0) . . . 4_566 ?
Ce2 C10 C9 K1 -102.28(8) 4_566 . . . ?
Ce2 C10 C9 K1 -102.28(8) . . . . ?
Ce2 C10 C9 Si3 131.7(2) . . . . ?
Ce2 C10 C9 Si3 131.7(2) 4_566 . . . ?
Ce2 C10 C9 C16 -50.4(4) . . . . ?
Ce2 C10 C9 C16 -50.4(4) 4_566 . . . ?
Ce2 C11 C12 Ce2 0.000(1) . . . 4_566 ?
Ce2 C11 C12 Ce2 0.000(1) 4_566 . . . ?
Ce2 C11 C12 K1 101.52(9) . . . . ?
Ce2 C11 C12 K1 101.52(9) 4_566 . . . ?
Ce2 C11 C12 C13 48.1(4) 4_566 . . . ?
Ce2 C11 C12 C13 48.1(4) . . . . ?
Ce2 C11 C12 Si4A -141.1(3) . . . . ?
Ce2 C11 C12 Si4A -141.1(3) 4_566 . . . ?
Ce2 C11 C12 Si4B -130.0(3) . . . . ?
Ce2 C11 C12 Si4B -130.0(3) 4_566 . . . ?
Ce2 C16 C9 Ce2 0.000(1) 4_566 . . . ?
Ce2 C16 C9 Ce2 0.000(1) . . . 4_566 ?
Ce2 C16 C9 K1 107.87(10) . . . . ?
Ce2 C16 C9 K1 107.87(10) 4_566 . . . ?
Ce2 C16 C9 Si3 -131.6(3) . . . . ?
Ce2 C16 C9 Si3 -131.6(3) 4_566 . . . ?
Ce2 C16 C9 C10 50.6(4) . . . . ?
Ce2 C16 C9 C10 50.6(4) 4_566 . . . ?
Ce2 C16 C15 Ce2 0.000(1) 4_566 . . . ?
Ce2 C16 C15 Ce2 0.000(1) . . . 4_566 ?
Ce2 C16 C15 K1 -114.96(11) 4_566 . . . ?
Ce2 C16 C15 K1 -114.96(11) . . . . ?
Ce2 C16 C15 C14 -51.3(5) 4_566 . . . ?
Ce2 C16 C15 C14 -51.3(5) . . . . ?
Ce2 C13 C12 Ce2 0.000(1) 4_566 . . . ?
Ce2 C13 C12 Ce2 0.000(1) . . . 4_566 ?
Ce2 C13 C12 K1 -106.99(10) 4_566 . . . ?
Ce2 C13 C12 K1 -106.99(10) . . . . ?
Ce2 C13 C12 C11 -48.1(4) 4_566 . . . ?
Ce2 C13 C12 C11 -48.1(4) . . . . ?
Ce2 C13 C12 Si4A 140.4(3) . . . . ?
Ce2 C13 C12 Si4A 140.4(3) 4_566 . . . ?
Ce2 C13 C12 Si4B 129.8(3) 4_566 . . . ?
Ce2 C13 C12 Si4B 129.8(3) . . . . ?
Ce2 C13 C14 Ce2 0.000(0) 4_566 . . . ?
Ce2 C13 C14 Ce2 0.000(0) . . . 4_566 ?
Ce2 C13 C14 K1 114.34(10) 4_566 . . . ?
Ce2 C13 C14 K1 114.34(10) . . . . ?
Ce2 C13 C14 C15 52.2(5) . . . . ?
Ce2 C13 C14 C15 52.2(5) 4_566 . . . ?
Ce2 C12 Si4A C47A 11.2(8) 4_566 . . . ?
Ce2 C12 Si4A C47A 11.2(8) . . . . ?
Ce2 C12 Si4A C44A 130.4(6) . . . . ?
Ce2 C12 Si4A C44A 130.4(6) 4_566 . . . ?
Ce2 C12 Si4A C50A -106.8(9) . . . . ?
Ce2 C12 Si4A C50A -106.8(9) 4_566 . . . ?
Ce2 C14 C15 Ce2 0.000(0) 4_566 . . . ?
Ce2 C14 C15 Ce2 0.000(0) . . . 4_566 ?
Ce2 C14 C15 K1 117.85(11) . . . . ?
Ce2 C14 C15 K1 117.85(11) 4_566 . . . ?
Ce2 C14 C15 C16 51.5(5) 4_566 . . . ?
Ce2 C14 C15 C16 51.5(5) . . . . ?
Ce1 C7 C6 K1 124.50(11) . . . . ?
Ce1 C7 C6 C5 53.7(5) . . . . ?
Ce1 C7 C8 K1 -120.15(10) . . . . ?
Ce1 C7 C8 C1 -50.8(5) . . . . ?
Ce1 C6 C5 K1 119.16(12) . . . . ?
Ce1 C6 C5 C4 47.7(6) . . . . ?
Ce1 C8 C1 K1 -109.46(10) . . . . ?
Ce1 C8 C1 Si1 139.2(3) . . . . ?
Ce1 C8 C1 C2 -47.7(5) . . . . ?
Ce1 C3 C2 K1 98.50(10) . . . . ?
Ce1 C3 C2 C1 52.5(6) . . . . ?
Ce1 C3 C4 K1 -99.83(10) . . . . ?
Ce1 C3 C4 C5 -50.7(5) . . . . ?
Ce1 C3 C4 Si2B 130.4(3) . . . . ?
Ce1 C3 C4 Si2A 137.8(4) . . . . ?
Ce1 C2 C1 K1 100.11(10) . . . . ?
Ce1 C2 C1 Si1 -138.9(2) . . . . ?
Ce1 C2 C1 C8 47.8(5) . . . . ?
Ce1 C5 C4 K1 107.85(13) . . . . ?
Ce1 C5 C4 C3 49.9(5) . . . . ?
Ce1 C5 C4 Si2B -131.4(5) . . . . ?
Ce1 C5 C4 Si2A -138.2(3) . . . . ?
K1 C7 C6 Ce1 -124.50(11) . . . . ?
K1 C7 C6 C5 -70.8(5) . . . . ?
K1 C7 C8 Ce1 120.15(10) . . . . ?
K1 C7 C8 C1 69.3(5) . . . . ?
K1 C10 C11 Ce2 -101.26(9) . . . 4_566 ?
K1 C10 C11 Ce2 -101.26(9) . . . . ?
K1 C10 C11 C12 -49.8(5) . . . . ?
K1 C10 C9 Ce2 102.28(8) . . . 4_566 ?
K1 C10 C9 Ce2 102.28(8) . . . . ?
K1 C10 C9 Si3 -126.0(2) . . . . ?
K1 C10 C9 C16 51.8(4) . . . . ?
K1 C6 C5 Ce1 -119.16(12) . . . . ?
K1 C6 C5 C4 -71.4(6) . . . . ?
K1 C8 C1 Ce1 109.46(10) . . . . ?
K1 C8 C1 Si1 -111.3(2) . . . . ?
K1 C8 C1 C2 61.8(5) . . . . ?
K1 C3 C2 Ce1 -98.50(10) . . . . ?
K1 C3 C2 C1 -46.0(6) . . . . ?
K1 C3 C4 Ce1 99.83(10) . . . . ?
K1 C3 C4 C5 49.2(5) . . . . ?
K1 C3 C4 Si2B -129.8(3) . . . . ?
K1 C3 C4 Si2A -122.3(4) . . . . ?
K1 C11 C12 Ce2 -101.52(9) . . . 4_566 ?
K1 C11 C12 Ce2 -101.52(9) . . . . ?
K1 C11 C12 C13 -53.4(4) . . . . ?
K1 C11 C12 Si4A 117.4(3) . . . . ?
K1 C11 C12 Si4B 128.5(3) . . . . ?
K1 C16 C9 Ce2 -107.87(10) . . . . ?
K1 C16 C9 Ce2 -107.87(10) . . . 4_566 ?
K1 C16 C9 Si3 120.5(2) . . . . ?
K1 C16 C9 C10 -57.2(5) . . . . ?
K1 C16 C15 Ce2 114.96(11) . . . . ?
K1 C16 C15 Ce2 114.96(11) . . . 4_566 ?
K1 C16 C15 C14 63.6(5) . . . . ?
K1 C2 C1 Ce1 -100.11(10) . . . . ?
K1 C2 C1 Si1 121.0(3) . . . . ?
K1 C2 C1 C8 -52.3(4) . . . . ?
K1 C13 C12 Ce2 106.99(10) . . . . ?
K1 C13 C12 Ce2 106.99(10) . . . 4_566 ?
K1 C13 C12 C11 58.9(5) . . . . ?
K1 C13 C12 Si4A -112.6(3) . . . . ?
K1 C13 C12 Si4B -123.2(3) . . . . ?
K1 C13 C14 Ce2 -114.34(10) . . . . ?
K1 C13 C14 Ce2 -114.34(10) . . . 4_566 ?
K1 C13 C14 C15 -62.1(5) . . . . ?
K1 C12 Si4A C47A -151.1(6) . . . . ?
K1 C12 Si4A C44A -31.8(6) . . . . ?
K1 C12 Si4A C50A 90.9(8) . . . . ?
K1 C14 C15 Ce2 -117.85(11) . . . . ?
K1 C14 C15 Ce2 -117.85(11) . . . 4_566 ?
K1 C14 C15 C16 -66.3(5) . . . . ?
K1 C5 C4 Ce1 -107.85(13) . . . . ?
K1 C5 C4 C3 -58.0(6) . . . . ?
K1 C5 C4 Si2B 120.7(4) . . . . ?
K1 C5 C4 Si2A 114.0(3) . . . . ?
C7 C6 C5 Ce1 -52.8(5) . . . . ?
C7 C6 C5 K1 66.4(5) . . . . ?
C7 C6 C5 C4 -5.0(10) . . . . ?
C7 C8 C1 Ce1 49.4(5) . . . . ?
C7 C8 C1 K1 -60.0(4) . . . . ?
C7 C8 C1 Si1 -171.4(4) . . . . ?
C7 C8 C1 C2 1.7(8) . . . . ?
C10 C11 C12 Ce2 -50.2(5) . . . 4_566 ?
C10 C11 C12 Ce2 -50.2(5) . . . . ?
C10 C11 C12 K1 51.3(5) . . . . ?
C10 C11 C12 C13 -2.1(9) . . . . ?
C10 C11 C12 Si4A 168.7(4) . . . . ?
C10 C11 C12 Si4B 179.8(5) . . . . ?
C6 C7 C8 Ce1 53.0(5) . . . . ?
C6 C7 C8 K1 -67.1(5) . . . . ?
C6 C7 C8 C1 2.2(8) . . . . ?
C6 C5 C4 Ce1 -46.7(6) . . . . ?
C6 C5 C4 K1 61.2(5) . . . . ?
C6 C5 C4 C3 3.2(10) . . . . ?
C6 C5 C4 Si2B -178.1(5) . . . . ?
C6 C5 C4 Si2A 175.1(5) . . . . ?
C8 C7 C6 Ce1 -53.7(5) . . . . ?
C8 C7 C6 K1 70.8(5) . . . . ?
C8 C7 C6 C5 0.0(9) . . . . ?
C3 C2 C1 Ce1 -51.2(6) . . . . ?
C3 C2 C1 K1 48.9(6) . . . . ?
C3 C2 C1 Si1 169.9(5) . . . . ?
C3 C2 C1 C8 -3.4(9) . . . . ?
C20 Si1 C23 C24 -40.8(5) . . . . ?
C20 Si1 C23 C25 -165.9(5) . . . . ?
C11 C10 C9 Ce2 51.5(5) . . . . ?
C11 C10 C9 Ce2 51.5(5) . . . 4_566 ?
C11 C10 C9 K1 -50.8(6) . . . . ?
C11 C10 C9 Si3 -176.8(5) . . . . ?
C11 C10 C9 C16 1.1(9) . . . . ?
C11 C12 Si4A C47A 111.6(7) . . . . ?
C11 C12 Si4A C44A -129.1(7) . . . . ?
C11 C12 Si4A C50A -6.4(9) . . . . ?
C2 C3 C4 Ce1 52.6(6) . . . . ?
C2 C3 C4 K1 -47.2(7) . . . . ?
C2 C3 C4 C5 1.9(10) . . . . ?
C2 C3 C4 Si2B -177.0(6) . . . . ?
C2 C3 C4 Si2A -169.6(5) . . . . ?
C13 C12 Si4A C47A -75.8(7) . . . . ?
C13 C12 Si4A C44A 43.4(7) . . . . ?
C13 C12 Si4A C50A 166.2(8) . . . . ?
C13 C14 C15 Ce2 -53.1(5) . . . 4_566 ?
C13 C14 C15 Ce2 -53.1(5) . . . . ?
C13 C14 C15 K1 64.8(5) . . . . ?
C13 C14 C15 C16 -1.5(9) . . . . ?
C17 Si1 C23 C24 75.2(5) . . . . ?
C17 Si1 C23 C25 -49.9(5) . . . . ?
C12 C13 C14 Ce2 -51.6(5) . . . 4_566 ?
C12 C13 C14 Ce2 -51.6(5) . . . . ?
C12 C13 C14 K1 62.8(5) . . . . ?
C12 C13 C14 C15 0.7(9) . . . . ?
C12 Si4A C47A C49A -169.9(11) . . . . ?
C12 Si4A C47A C48A -41.8(16) . . . . ?
C12 Si4B C50B C52B -16(2) . . . . ?
C12 Si4B C50B C51B 94.9(15) . . . . ?
C12 Si4B C47B C49B -177.0(6) . . . . ?
C12 Si4B C47B C48B 55.5(8) . . . . ?
C14 C13 C12 Ce2 50.0(5) . . . 4_566 ?
C14 C13 C12 Ce2 50.0(5) . . . . ?
C14 C13 C12 K1 -57.0(5) . . . . ?
C14 C13 C12 C11 1.9(8) . . . . ?
C14 C13 C12 Si4A -169.6(5) . . . . ?
C14 C13 C12 Si4B 179.8(4) . . . . ?
C9 Si3 C35 C36 -67.3(5) . . . . ?
C9 Si3 C35 C37 64.0(4) . . . . ?
C9 C10 C11 Ce2 -51.6(5) . . . 4_566 ?
C9 C10 C11 Ce2 -51.6(5) . . . . ?
C9 C10 C11 K1 49.7(6) . . . . ?
C9 C10 C11 C12 -0.2(10) . . . . ?
C9 C16 C15 Ce2 51.3(5) . . . 4_566 ?
C9 C16 C15 Ce2 51.3(5) . . . . ?
C9 C16 C15 K1 -63.6(5) . . . . ?
C9 C16 C15 C14 0.0(9) . . . . ?
C15 C16 C9 Ce2 -50.4(5) . . . 4_566 ?
C15 C16 C9 Ce2 -50.4(5) . . . . ?
C15 C16 C9 K1 57.4(5) . . . . ?
C15 C16 C9 Si3 177.9(4) . . . . ?
C15 C16 C9 C10 0.2(8) . . . . ?
C4 C3 C2 Ce1 -53.2(6) . . . . ?
C4 C3 C2 K1 45.3(6) . . . . ?
C4 C3 C2 C1 -0.7(11) . . . . ?
C4 Si2B C32A C33A -90.7(12) . . . . ?
C4 Si2B C32A C34A 43.4(15) . . . . ?
C4 Si2B C29A C31A -170.6(9) . . . . ?
C4 Si2B C29A C30A -41.1(9) . . . . ?
C4 Si2A C32B C34B 81.5(8) . . . . ?
C4 Si2A C32B C33B -152.6(8) . . . . ?
C4 Si2A C29B C30B -174.2(6) . . . . ?
C4 Si2A C29B C31B -50.4(8) . . . . ?
C38 Si3 C9 Ce2 26.9(3) . . . . ?
C38 Si3 C9 Ce2 26.9(3) . . . 4_566 ?
C38 Si3 C9 K1 -157.6(2) . . . . ?
C38 Si3 C9 C10 -61.4(4) . . . . ?
C38 Si3 C9 C16 120.5(3) . . . . ?
C38 Si3 C35 C36 171.4(4) . . . . ?
C38 Si3 C35 C37 -57.3(4) . . . . ?
C1 Si1 C23 C24 -159.0(4) . . . . ?
C1 Si1 C23 C25 75.8(5) . . . . ?
C35 Si3 C9 Ce2 -93.0(3) . . . . ?
C35 Si3 C9 Ce2 -93.0(3) . . . 4_566 ?
C35 Si3 C9 K1 82.6(3) . . . . ?
C35 Si3 C9 C10 178.8(3) . . . . ?
C35 Si3 C9 C16 0.7(4) . . . . ?
C41 Si3 C9 Ce2 143.2(3) . . . . ?
C41 Si3 C9 Ce2 143.2(3) . . . 4_566 ?
C41 Si3 C9 K1 -41.3(3) . . . . ?
C41 Si3 C9 C10 54.9(4) . . . . ?
C41 Si3 C9 C16 -123.2(3) . . . . ?
C41 Si3 C35 C36 55.1(5) . . . . ?
C41 Si3 C35 C37 -173.6(4) . . . . ?
C50B Si4B C47B C49B -40.1(11) . . . . ?
C50B Si4B C47B C48B -167.6(10) . . . . ?
C47B Si4B C50B C52B -150.3(18) . . . . ?
C47B Si4B C50B C51B -39.4(16) . . . . ?
C44B Si4B C50B C52B 94(2) . . . . ?
C44B Si4B C50B C51B -154.8(13) . . . . ?
C44B Si4B C47B C49B 66.3(8) . . . . ?
C44B Si4B C47B C48B -61.2(9) . . . . ?
C44A Si4A C47A C49A 68.0(14) . . . . ?
C44A Si4A C47A C48A -163.8(14) . . . . ?
C50A Si4A C47A C49A -53.6(15) . . . . ?
C50A Si4A C47A C48A 74.5(16) . . . . ?
C26B Si2A C32B C34B -156.2(8) . . . . ?
C26B Si2A C32B C33B -30.2(10) . . . . ?
C26B Si2A C29B C30B 61.7(8) . . . . ?
C26B Si2A C29B C31B -174.4(7) . . . . ?
C32B Si2A C29B C30B -50.1(9) . . . . ?
C32B Si2A C29B C31B 73.8(8) . . . . ?
C29B Si2A C32B C34B -44.9(9) . . . . ?
C29B Si2A C32B C33B 81.1(10) . . . . ?
C32A Si2B C29A C31A 59.7(11) . . . . ?
C32A Si2B C29A C30A -170.8(9) . . . . ?
C29A Si2B C32A C33A 36.5(12) . . . . ?
C29A Si2B C32A C34A 170.6(12) . . . . ?
C26A Si2B C32A C33A 158.3(11) . . . . ?
C26A Si2B C32A C34A -67.7(14) . . . . ?
C26A Si2B C29A C31A -59.9(11) . . . . ?
C26A Si2B C29A C30A 69.6(10) . . . . ?
C57 C58 C59 C54 0.0 . . . . ?
C58 C57 C56 C55 0.0 . . . . ?
C58 C59 C54 C55 0.0 . . . . ?
C58 C59 C54 C53 175.4(12) . . . . ?
C59 C54 C55 C56 0.0 . . . . ?
C54 C55 C56 C57 0.0 . . . . ?
C56 C57 C58 C59 0.0 . . . . ?
C53 C54 C55 C56 -175.9(11) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.158 0.000 0.000 276.8 52.5 '1 toluene'
2 0.158 0.000 0.500 276.8 51.6 '1 toluene'
3 0.000 0.467 0.250 7.1 0.0 ?
4 0.000 0.533 0.750 7.1 0.0 ?
5 0.342 0.500 0.000 276.8 52.5 '1 toluene'
6 0.658 0.500 0.500 276.8 51.5 '1 toluene'
7 0.500 0.033 0.750 7.1 0.0 ?
8 0.500 0.967 0.250 7.1 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ah_ndcottipsk
_database_code_depnum_ccdc_archive 'CCDC 2282881'
loop_
_audit_author_name
_audit_author_address
'Luca Muenzfeld'
;Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2023-07-19 deposited with the CCDC.	2023-12-06 downloaded from the CCDC.
;
_audit_creation_date             2022-09-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
roesky@kit.edu
adrian.hauser@kit.edu
luca.muenzfeld@kit.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H96 K Nd Si4'
_chemical_formula_sum            'C52 H96 K Nd Si4'
_chemical_formula_weight         1016.98
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.8785(8)
_cell_length_b                   17.3956(7)
_cell_length_c                   21.4878(12)
_cell_angle_alpha                90
_cell_angle_beta                 97.196(4)
_cell_angle_gamma                90
_cell_volume                     5517.7(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    30788
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.45
_cell_measurement_theta_min      2.12
_shelx_estimated_absorpt_T_max   0.883
_shelx_estimated_absorpt_T_min   0.846
_exptl_absorpt_coefficient_mu    1.134
_exptl_absorpt_correction_T_max  0.8601
_exptl_absorpt_correction_T_min  0.5548
_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, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2172
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.0590
0 0 -1 0.0540
-5 -3 -2 0.0860
5 3 -1 0.0630
1 0 0 0.0560
-7 1 0 0.0770
0 -1 0 0.0830
1 5 0 0.0690

_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.152
_exptl_crystal_size_mid          0.133
_exptl_crystal_size_min          0.113
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_unetI/netI     0.0951
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.803
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            34859
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.803
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.697
_diffrn_reflns_theta_min         2.125
_diffrn_ambient_temperature      100
_diffrn_detector                 Pilatus200K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.803
_diffrn_measurement_details      
;
 280 frames, detector distance = 40 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Mo Genix 3D HF'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_diffrn_special_details          ?
_reflns_d_resolution_high        0.676
_reflns_d_resolution_low         9.583
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_limit_h_max              20
_reflns_limit_h_min              -19
_reflns_limit_k_max              25
_reflns_limit_k_min              -21
_reflns_limit_l_max              28
_reflns_limit_l_min              -28
_reflns_number_gt                9628
_reflns_number_total             14988
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.150.0 (STOE, 2018)
;
_computing_data_reduction        
;
X-Area Integrate 1.73.1.0 (STOE, 2018)
X-Area LANA 1.73.2.0 (STOE, 2018)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_refine_diff_density_max         2.195
_refine_diff_density_min         -1.481
_refine_diff_density_rms         0.163
_refine_ls_extinction_coef       .
_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     547
_refine_ls_number_reflns         14988
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1061
_refine_ls_R_factor_gt           0.0555
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0609P)²+9.6653P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1191
_refine_ls_wR_factor_ref         0.1452
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C17(H17), C38(H38), C29(H29), C44(H44), C47(H47), C41(H41), C23(H23),
 C35(H35), C20(H20), C50(H50), C26(H26), C32(H32)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C10(H10), C8(H8), C16(H16), C4(H4), C14(H14), C5(H5), C13(H13),
 C11(H11), C15(H15), C3(H3), C2(H2)
2.c Idealised Me refined as rotating group:
 C40(H40A,H40B,H40C), C22(H22A,H22B,H22C), C31(H31A,H31B,H31C), C30(H30A,H30B,
 H30C), C42(H42A,H42B,H42C), C51(H51A,H51B,H51C), C34(H34A,H34B,H34C), C48(H48A,
 H48B,H48C), C52(H52A,H52B,H52C), C28(H28A,H28B,H28C), C18(H18A,H18B,H18C),
 C39(H39A,H39B,H39C), C43(H43A,H43B,H43C), C45(H45A,H45B,H45C), C19(H19A,H19B,
 H19C), C21(H21A,H21B,H21C), C25(H25A,H25B,H25C), C36(H36A,H36B,H36C), C46(H46A,
 H46B,H46C), C24(H24A,H24B,H24C), C33(H33A,H33B,H33C), C27(H27A,H27B,H27C),
 C37(H37A,H37B,H37C), C49(H49A,H49B,H49C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 0.68715(2) 0.50918(2) 0.26648(2) 0.01594(7) Uani 1 1 d . . . . .
K1 K 0.73274(7) 0.78990(6) 0.32455(5) 0.0257(2) Uani 1 1 d . . . . .
Si1 Si 0.46516(8) 0.67800(7) 0.21089(6) 0.0178(3) Uani 1 1 d . . . . .
Si4 Si 0.88081(8) 0.50750(7) 0.12565(5) 0.0170(2) Uani 1 1 d . . . . .
Si2 Si 0.72442(9) 0.53455(8) 0.47427(6) 0.0199(3) Uani 1 1 d . . . . .
Si3 Si 0.47629(8) 0.34459(7) 0.19480(6) 0.0182(3) Uani 1 1 d . . . . .
C7 C 0.5572(3) 0.5948(3) 0.3105(2) 0.0170(9) Uani 1 1 d . . . . .
H7 H 0.494733 0.584232 0.311377 0.020 Uiso 1 1 calc R U . . .
C9 C 0.7992(3) 0.4646(3) 0.1770(2) 0.0166(9) Uani 1 1 d . . . . .
C10 C 0.7078(3) 0.4602(3) 0.1480(2) 0.0183(9) Uani 1 1 d . . . . .
H10 H 0.699903 0.486311 0.108887 0.022 Uiso 1 1 calc R U . . .
C1 C 0.7034(3) 0.5633(3) 0.3890(2) 0.0172(9) Uani 1 1 d . . . . .
C8 C 0.6101(3) 0.5658(3) 0.36395(19) 0.0178(9) Uani 1 1 d . . . . .
H8 H 0.573472 0.540958 0.391066 0.021 Uiso 1 1 calc R U . . .
C6 C 0.5714(3) 0.6355(3) 0.2555(2) 0.0172(9) Uani 1 1 d . . . . .
C16 C 0.8397(3) 0.4368(3) 0.2364(2) 0.0189(9) Uani 1 1 d . . . . .
H16 H 0.901905 0.450442 0.244293 0.023 Uiso 1 1 calc R U . . .
C4 C 0.7458(3) 0.6524(2) 0.2525(2) 0.0185(9) Uani 1 1 d . . . . .
H4 H 0.781495 0.671754 0.222336 0.022 Uiso 1 1 calc R U . . .
C14 C 0.7311(3) 0.3608(3) 0.2995(2) 0.0199(9) Uani 1 1 d . . . . .
H14 H 0.737586 0.335824 0.339170 0.024 Uiso 1 1 calc R U . . .
C5 C 0.6519(3) 0.6591(3) 0.2328(2) 0.0190(9) Uani 1 1 d . . . . .
H5 H 0.639979 0.686509 0.194385 0.023 Uiso 1 1 calc R U . . .
C13 C 0.6424(3) 0.3549(3) 0.2679(2) 0.0198(9) Uani 1 1 d . . . . .
H13 H 0.604354 0.325012 0.290705 0.024 Uiso 1 1 calc R U . . .
C11 C 0.6259(3) 0.4274(3) 0.1621(2) 0.0180(9) Uani 1 1 d . . . . .
H11 H 0.577434 0.438548 0.130275 0.022 Uiso 1 1 calc R U . . .
C15 C 0.8121(3) 0.3948(3) 0.2862(2) 0.0196(9) Uani 1 1 d . . . . .
H15 H 0.860105 0.387380 0.319137 0.024 Uiso 1 1 calc R U . . .
C3 C 0.7991(3) 0.6238(3) 0.3065(2) 0.0194(9) Uani 1 1 d . . . . .
H3 H 0.862175 0.629708 0.304448 0.023 Uiso 1 1 calc R U . . .
C12 C 0.5957(3) 0.3823(3) 0.2107(2) 0.0193(9) Uani 1 1 d . . . . .
C2 C 0.7810(3) 0.5886(2) 0.3626(2) 0.0167(9) Uani 1 1 d . . . . .
H2 H 0.835111 0.579284 0.390115 0.020 Uiso 1 1 calc R U . . .
C17 C 0.7037(3) 0.6235(3) 0.5219(2) 0.0227(10) Uani 1 1 d . . . . .
H17 H 0.716854 0.609405 0.567256 0.027 Uiso 1 1 calc R U . . .
C38 C 0.8674(3) 0.6147(3) 0.1110(2) 0.0211(9) Uani 1 1 d . . . . .
H38 H 0.887950 0.639982 0.152090 0.025 Uiso 1 1 calc R U . . .
C29 C 0.4737(3) 0.6955(3) 0.1245(2) 0.0244(10) Uani 1 1 d . . . . .
H29 H 0.410158 0.706540 0.105523 0.029 Uiso 1 1 calc R U . . .
C40 C 0.7715(3) 0.6443(3) 0.0909(2) 0.0268(11) Uani 1 1 d . . . . .
H40A H 0.750953 0.627250 0.048044 0.040 Uiso 1 1 calc R U . . .
H40B H 0.771355 0.700595 0.092530 0.040 Uiso 1 1 calc R U . . .
H40C H 0.730646 0.624042 0.119395 0.040 Uiso 1 1 calc R U . . .
C44 C 0.4049(3) 0.4112(3) 0.1386(2) 0.0230(10) Uani 1 1 d . . . . .
H44 H 0.426827 0.464520 0.149176 0.028 Uiso 1 1 calc R U . . .
C47 C 0.4823(3) 0.2442(3) 0.1619(2) 0.0262(11) Uani 1 1 d . . . . .
H47 H 0.519433 0.213986 0.195421 0.031 Uiso 1 1 calc R U . . .
C22 C 0.6392(3) 0.3860(3) 0.4508(2) 0.0261(10) Uani 1 1 d . . . . .
H22A H 0.630402 0.400971 0.406518 0.039 Uiso 1 1 calc R U . . .
H22B H 0.589627 0.352136 0.459543 0.039 Uiso 1 1 calc R U . . .
H22C H 0.697007 0.358853 0.460156 0.039 Uiso 1 1 calc R U . . .
C41 C 1.0004(3) 0.4888(3) 0.1651(2) 0.0220(9) Uani 1 1 d . . . . .
H41 H 0.998308 0.437910 0.186421 0.026 Uiso 1 1 calc R U . . .
C23 C 0.8473(3) 0.5062(3) 0.4993(2) 0.0246(10) Uani 1 1 d . . . . .
H23 H 0.884754 0.545693 0.480627 0.030 Uiso 1 1 calc R U . . .
C35 C 0.8709(3) 0.4547(3) 0.0480(2) 0.0242(10) Uani 1 1 d . . . . .
H35 H 0.925893 0.469374 0.028343 0.029 Uiso 1 1 calc R U . . .
C20 C 0.6400(3) 0.4581(3) 0.4919(2) 0.0232(10) Uani 1 1 d . . . . .
H20 H 0.578702 0.481907 0.481936 0.028 Uiso 1 1 calc R U . . .
C50 C 0.4176(3) 0.3367(3) 0.2684(2) 0.0219(10) Uani 1 1 d . . . . .
H50 H 0.352302 0.328635 0.252359 0.026 Uiso 1 1 calc R U . . .
C26 C 0.4476(3) 0.7747(3) 0.2479(2) 0.0250(10) Uani 1 1 d . . . . .
H26 H 0.501664 0.806547 0.241423 0.030 Uiso 1 1 calc R U . . .
C32 C 0.3630(3) 0.6131(3) 0.2133(2) 0.0205(9) Uani 1 1 d . . . . .
H32 H 0.386334 0.559331 0.211371 0.025 Uiso 1 1 calc R U . . .
C31 C 0.5005(4) 0.6224(3) 0.0905(2) 0.0313(12) Uani 1 1 d . . . . .
H31A H 0.563591 0.609124 0.105294 0.047 Uiso 1 1 calc R U . . .
H31B H 0.494047 0.631783 0.045152 0.047 Uiso 1 1 calc R U . . .
H31C H 0.460932 0.579774 0.099346 0.047 Uiso 1 1 calc R U . . .
C30 C 0.5286(3) 0.7645(3) 0.1063(2) 0.0275(11) Uani 1 1 d . . . . .
H30A H 0.508344 0.811050 0.126180 0.041 Uiso 1 1 calc R U . . .
H30B H 0.519619 0.770861 0.060613 0.041 Uiso 1 1 calc R U . . .
H30C H 0.593025 0.755927 0.120437 0.041 Uiso 1 1 calc R U . . .
C42 C 1.0332(3) 0.5469(3) 0.2169(2) 0.0290(11) Uani 1 1 d . . . . .
H42A H 1.045398 0.596436 0.197898 0.043 Uiso 1 1 calc R U . . .
H42B H 1.088846 0.527782 0.241249 0.043 Uiso 1 1 calc R U . . .
H42C H 0.986350 0.553583 0.244716 0.043 Uiso 1 1 calc R U . . .
C51 C 0.4418(4) 0.2692(3) 0.3126(3) 0.0330(12) Uani 1 1 d . . . . .
H51A H 0.442822 0.221769 0.288097 0.049 Uiso 1 1 calc R U . . .
H51B H 0.396568 0.264681 0.341793 0.049 Uiso 1 1 calc R U . . .
H51C H 0.501708 0.277850 0.336206 0.049 Uiso 1 1 calc R U . . .
C34 C 0.3144(3) 0.6165(3) 0.2725(2) 0.0275(11) Uani 1 1 d . . . . .
H34A H 0.358992 0.611023 0.309843 0.041 Uiso 1 1 calc R U . . .
H34B H 0.270093 0.574717 0.271258 0.041 Uiso 1 1 calc R U . . .
H34C H 0.283295 0.666009 0.273933 0.041 Uiso 1 1 calc R U . . .
C48 C 0.5312(4) 0.2363(3) 0.1037(2) 0.0328(12) Uani 1 1 d . . . . .
H48A H 0.493505 0.258352 0.067355 0.049 Uiso 1 1 calc R U . . .
H48B H 0.542134 0.181799 0.095864 0.049 Uiso 1 1 calc R U . . .
H48C H 0.589111 0.263678 0.110499 0.049 Uiso 1 1 calc R U . . .
C52 C 0.4191(4) 0.4116(3) 0.3054(2) 0.0298(11) Uani 1 1 d . . . . .
H52A H 0.480438 0.420818 0.326511 0.045 Uiso 1 1 calc R U . . .
H52B H 0.376821 0.407845 0.336751 0.045 Uiso 1 1 calc R U . . .
H52C H 0.401042 0.454184 0.276703 0.045 Uiso 1 1 calc R U . . .
C28 C 0.4457(4) 0.7707(3) 0.3192(2) 0.0324(12) Uani 1 1 d . . . . .
H28A H 0.390655 0.744135 0.327952 0.049 Uiso 1 1 calc R U . . .
H28B H 0.446326 0.822953 0.336356 0.049 Uiso 1 1 calc R U . . .
H28C H 0.499039 0.742612 0.338633 0.049 Uiso 1 1 calc R U . . .
C18 C 0.6050(4) 0.6514(3) 0.5106(3) 0.0333(12) Uani 1 1 d . . . . .
H18A H 0.589364 0.664537 0.466217 0.050 Uiso 1 1 calc R U . . .
H18B H 0.597983 0.696976 0.536405 0.050 Uiso 1 1 calc R U . . .
H18C H 0.564751 0.610576 0.521983 0.050 Uiso 1 1 calc R U . . .
C39 C 0.9307(3) 0.6448(3) 0.0651(2) 0.0290(11) Uani 1 1 d . . . . .
H39A H 0.993761 0.633885 0.081881 0.044 Uiso 1 1 calc R U . . .
H39B H 0.922538 0.700416 0.059833 0.044 Uiso 1 1 calc R U . . .
H39C H 0.916261 0.619287 0.024438 0.044 Uiso 1 1 calc R U . . .
C43 C 1.0722(3) 0.4812(3) 0.1204(2) 0.0297(11) Uani 1 1 d . . . . .
H43A H 1.057235 0.437482 0.092232 0.045 Uiso 1 1 calc R U . . .
H43B H 1.131612 0.472697 0.144763 0.045 Uiso 1 1 calc R U . . .
H43C H 1.073806 0.528362 0.095715 0.045 Uiso 1 1 calc R U . . .
C45 C 0.4134(3) 0.3995(3) 0.0689(2) 0.0284(11) Uani 1 1 d . . . . .
H45A H 0.477564 0.399695 0.062654 0.043 Uiso 1 1 calc R U . . .
H45B H 0.381940 0.441270 0.044422 0.043 Uiso 1 1 calc R U . . .
H45C H 0.386180 0.350197 0.054901 0.043 Uiso 1 1 calc R U . . .
C19 C 0.7673(4) 0.6890(3) 0.5099(2) 0.0315(12) Uani 1 1 d . . . . .
H19A H 0.830142 0.671060 0.517760 0.047 Uiso 1 1 calc R U . . .
H19B H 0.758589 0.731983 0.537975 0.047 Uiso 1 1 calc R U . . .
H19C H 0.754084 0.705936 0.466223 0.047 Uiso 1 1 calc R U . . .
C21 C 0.6479(4) 0.4352(3) 0.5612(2) 0.0315(12) Uani 1 1 d . . . . .
H21A H 0.702955 0.404582 0.572052 0.047 Uiso 1 1 calc R U . . .
H21B H 0.594886 0.404704 0.568617 0.047 Uiso 1 1 calc R U . . .
H21C H 0.650988 0.481570 0.587237 0.047 Uiso 1 1 calc R U . . .
C25 C 0.8737(3) 0.4294(3) 0.4731(3) 0.0351(13) Uani 1 1 d . . . . .
H25A H 0.841456 0.387896 0.491818 0.053 Uiso 1 1 calc R U . . .
H25B H 0.939156 0.421749 0.483230 0.053 Uiso 1 1 calc R U . . .
H25C H 0.857515 0.428992 0.427498 0.053 Uiso 1 1 calc R U . . .
C36 C 0.7903(4) 0.4742(3) -0.0004(2) 0.0334(12) Uani 1 1 d . . . . .
H36A H 0.733935 0.460479 0.016118 0.050 Uiso 1 1 calc R U . . .
H36B H 0.794666 0.445351 -0.039081 0.050 Uiso 1 1 calc R U . . .
H36C H 0.790327 0.529464 -0.009440 0.050 Uiso 1 1 calc R U . . .
C46 C 0.3048(3) 0.4101(4) 0.1469(3) 0.0354(13) Uani 1 1 d . . . . .
H46A H 0.281175 0.357734 0.140139 0.053 Uiso 1 1 calc R U . . .
H46B H 0.271560 0.444874 0.116359 0.053 Uiso 1 1 calc R U . . .
H46C H 0.297300 0.426826 0.189447 0.053 Uiso 1 1 calc R U . . .
C24 C 0.8759(4) 0.5096(3) 0.5702(2) 0.0312(11) Uani 1 1 d . . . . .
H24A H 0.864985 0.561392 0.585572 0.047 Uiso 1 1 calc R U . . .
H24B H 0.940438 0.497249 0.579328 0.047 Uiso 1 1 calc R U . . .
H24C H 0.840456 0.472292 0.591177 0.047 Uiso 1 1 calc R U . . .
C33 C 0.2899(3) 0.6217(3) 0.1562(3) 0.0344(12) Uani 1 1 d . . . . .
H33A H 0.267554 0.674766 0.153879 0.052 Uiso 1 1 calc R U . . .
H33B H 0.239608 0.586600 0.160607 0.052 Uiso 1 1 calc R U . . .
H33C H 0.316128 0.609299 0.117789 0.052 Uiso 1 1 calc R U . . .
C27 C 0.3646(4) 0.8192(3) 0.2169(3) 0.0362(13) Uani 1 1 d . . . . .
H27A H 0.365760 0.820912 0.171453 0.054 Uiso 1 1 calc R U . . .
H27B H 0.366010 0.871753 0.233545 0.054 Uiso 1 1 calc R U . . .
H27C H 0.309224 0.793449 0.226081 0.054 Uiso 1 1 calc R U . . .
C37 C 0.8758(4) 0.3676(3) 0.0558(3) 0.0367(13) Uani 1 1 d . . . . .
H37A H 0.921286 0.354617 0.091294 0.055 Uiso 1 1 calc R U . . .
H37B H 0.892677 0.344186 0.017474 0.055 Uiso 1 1 calc R U . . .
H37C H 0.816530 0.347985 0.063793 0.055 Uiso 1 1 calc R U . . .
C49 C 0.3908(4) 0.2032(4) 0.1513(3) 0.0470(16) Uani 1 1 d . . . . .
H49A H 0.359683 0.208914 0.188592 0.071 Uiso 1 1 calc R U . . .
H49B H 0.400402 0.148485 0.143430 0.071 Uiso 1 1 calc R U . . .
H49C H 0.353746 0.225868 0.114990 0.071 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
Nd1 C7 2.704(4) . ?
Nd1 C9 2.807(4) . ?
Nd1 C10 2.737(4) . ?
Nd1 C1 2.777(4) . ?
Nd1 C8 2.697(4) . ?
Nd1 C6 2.784(4) . ?
Nd1 C16 2.743(4) . ?
Nd1 C4 2.669(4) . ?
Nd1 C14 2.735(5) . ?
Nd1 C5 2.740(4) . ?
Nd1 C13 2.766(4) . ?
Nd1 C11 2.715(4) . ?
Nd1 C15 2.720(4) . ?
Nd1 C3 2.671(4) . ?
Nd1 C12 2.784(4) . ?
Nd1 C2 2.721(4) . ?
K1 C9 3.075(5) 2_655 ?
K1 C10 3.127(5) 2_655 ?
K1 C16 3.009(5) 2_655 ?
K1 C4 2.868(4) . ?
K1 C14 3.045(4) 2_655 ?
K1 C5 3.149(5) . ?
K1 C13 3.098(5) 2_655 ?
K1 C11 3.174(5) 2_655 ?
K1 C15 3.005(5) 2_655 ?
K1 C3 3.094(5) . ?
K1 C12 3.187(5) 2_655 ?
K1 H48C 2.87(2) 2_655 ?
K1 H37C 2.785(6) 2_655 ?
Si1 C6 1.893(4) . ?
Si1 C29 1.902(5) . ?
Si1 C26 1.893(5) . ?
Si1 C32 1.899(5) . ?
Si4 C9 1.894(4) . ?
Si4 C38 1.897(5) . ?
Si4 C41 1.900(5) . ?
Si4 C35 1.894(5) . ?
Si2 C1 1.888(4) . ?
Si2 C17 1.903(5) . ?
Si2 C23 1.904(5) . ?
Si2 C20 1.901(5) . ?
Si3 C12 1.884(5) . ?
Si3 C44 1.899(5) . ?
Si3 C47 1.890(5) . ?
Si3 C50 1.905(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.403(6) . ?
C7 C6 1.415(6) . ?
C9 C10 1.424(6) . ?
C9 C16 1.427(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.413(6) . ?
C1 C8 1.425(6) . ?
C1 C2 1.419(6) . ?
C8 H8 0.9500 . ?
C6 C5 1.411(6) . ?
C16 H16 0.9500 . ?
C16 C15 1.398(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.413(6) . ?
C4 C3 1.410(6) . ?
C14 H14 0.9500 . ?
C14 C13 1.411(6) . ?
C14 C15 1.403(6) . ?
C5 H5 0.9500 . ?
C13 H13 0.9500 . ?
C13 C12 1.417(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.421(6) . ?
C15 H15 0.9500 . ?
C3 H3 0.9500 . ?
C3 C2 1.410(6) . ?
C2 H2 0.9500 . ?
C17 H17 1.0000 . ?
C17 C18 1.536(7) . ?
C17 C19 1.523(7) . ?
C38 H38 1.0000 . ?
C38 C40 1.528(6) . ?
C38 C39 1.538(6) . ?
C29 H29 1.0000 . ?
C29 C31 1.544(7) . ?
C29 C30 1.531(7) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C44 H44 1.0000 . ?
C44 C45 1.533(6) . ?
C44 C46 1.522(6) . ?
C47 H47 1.0000 . ?
C47 C48 1.531(7) . ?
C47 C49 1.528(7) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22 C20 1.533(6) . ?
C41 H41 1.0000 . ?
C41 C42 1.538(7) . ?
C41 C43 1.528(6) . ?
C23 H23 1.0000 . ?
C23 C25 1.520(7) . ?
C23 C24 1.532(6) . ?
C35 H35 1.0000 . ?
C35 C36 1.525(7) . ?
C35 C37 1.525(7) . ?
C20 H20 1.0000 . ?
C20 C21 1.531(6) . ?
C50 H50 1.0000 . ?
C50 C51 1.524(7) . ?
C50 C52 1.524(7) . ?
C26 H26 1.0000 . ?
C26 C28 1.537(7) . ?
C26 C27 1.536(7) . ?
C32 H32 1.0000 . ?
C32 C34 1.540(6) . ?
C32 C33 1.542(7) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?

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
C7 Nd1 C9 154.66(13) . . ?
C7 Nd1 C10 131.69(13) . . ?
C7 Nd1 C1 57.51(13) . . ?
C7 Nd1 C6 29.83(13) . . ?
C7 Nd1 C16 169.92(13) . . ?
C7 Nd1 C14 126.00(13) . . ?
C7 Nd1 C5 56.37(13) . . ?
C7 Nd1 C13 110.33(13) . . ?
C7 Nd1 C11 113.37(13) . . ?
C7 Nd1 C15 148.61(13) . . ?
C7 Nd1 C12 104.77(13) . . ?
C7 Nd1 C2 77.09(13) . . ?
C10 Nd1 C9 29.72(12) . . ?
C10 Nd1 C1 168.53(13) . . ?
C10 Nd1 C6 107.91(13) . . ?
C10 Nd1 C16 56.32(13) . . ?
C10 Nd1 C5 95.19(13) . . ?
C10 Nd1 C13 76.32(13) . . ?
C10 Nd1 C12 57.23(13) . . ?
C1 Nd1 C9 138.97(13) . . ?
C1 Nd1 C6 77.98(13) . . ?
C1 Nd1 C12 131.05(13) . . ?
C8 Nd1 C7 30.11(13) . . ?
C8 Nd1 C9 168.41(13) . . ?
C8 Nd1 C10 160.72(13) . . ?
C8 Nd1 C1 30.13(12) . . ?
C8 Nd1 C6 57.21(13) . . ?
C8 Nd1 C16 142.71(13) . . ?
C8 Nd1 C14 104.74(13) . . ?
C8 Nd1 C5 76.79(13) . . ?
C8 Nd1 C13 102.70(13) . . ?
C8 Nd1 C11 134.54(13) . . ?
C8 Nd1 C15 119.70(13) . . ?
C8 Nd1 C12 113.06(13) . . ?
C8 Nd1 C2 56.82(13) . . ?
C6 Nd1 C9 125.07(13) . . ?
C16 Nd1 C9 29.76(12) . . ?
C16 Nd1 C1 113.74(13) . . ?
C16 Nd1 C6 149.78(13) . . ?
C16 Nd1 C13 76.36(13) . . ?
C16 Nd1 C12 84.77(13) . . ?
C4 Nd1 C7 77.47(13) . . ?
C4 Nd1 C9 87.17(13) . . ?
C4 Nd1 C10 96.29(13) . . ?
C4 Nd1 C1 78.42(13) . . ?
C4 Nd1 C8 85.58(13) . . ?
C4 Nd1 C6 57.40(13) . . ?
C4 Nd1 C16 96.33(13) . . ?
C4 Nd1 C14 147.06(13) . . ?
C4 Nd1 C5 30.25(13) . . ?
C4 Nd1 C13 171.63(13) . . ?
C4 Nd1 C11 118.50(13) . . ?
C4 Nd1 C15 118.28(13) . . ?
C4 Nd1 C3 30.63(13) . . ?
C4 Nd1 C12 147.20(14) . . ?
C4 Nd1 C2 57.83(13) . . ?
C14 Nd1 C9 76.91(13) . . ?
C14 Nd1 C10 84.07(13) . . ?
C14 Nd1 C1 94.84(13) . . ?
C14 Nd1 C6 153.18(13) . . ?
C14 Nd1 C16 56.60(13) . . ?
C14 Nd1 C5 177.17(13) . . ?
C14 Nd1 C13 29.71(13) . . ?
C14 Nd1 C12 56.76(13) . . ?
C5 Nd1 C9 101.10(13) . . ?
C5 Nd1 C1 85.34(13) . . ?
C5 Nd1 C6 29.58(12) . . ?
C5 Nd1 C16 120.76(13) . . ?
C5 Nd1 C13 152.64(13) . . ?
C5 Nd1 C12 125.00(13) . . ?
C13 Nd1 C9 84.45(13) . . ?
C13 Nd1 C1 108.12(13) . . ?
C13 Nd1 C6 128.30(12) . . ?
C13 Nd1 C12 29.59(13) . . ?
C11 Nd1 C9 57.05(13) . . ?
C11 Nd1 C10 30.05(13) . . ?
C11 Nd1 C1 160.16(13) . . ?
C11 Nd1 C6 101.76(13) . . ?
C11 Nd1 C16 76.53(13) . . ?
C11 Nd1 C14 76.37(13) . . ?
C11 Nd1 C5 104.32(13) . . ?
C11 Nd1 C13 56.23(13) . . ?
C11 Nd1 C15 84.09(13) . . ?
C11 Nd1 C12 29.93(12) . . ?
C11 Nd1 C2 168.63(13) . . ?
C15 Nd1 C9 56.73(13) . . ?
C15 Nd1 C10 76.27(13) . . ?
C15 Nd1 C1 97.13(13) . . ?
C15 Nd1 C6 173.88(13) . . ?
C15 Nd1 C16 29.66(13) . . ?
C15 Nd1 C14 29.81(13) . . ?
C15 Nd1 C5 147.36(13) . . ?
C15 Nd1 C13 56.56(13) . . ?
C15 Nd1 C12 76.98(13) . . ?
C15 Nd1 C2 88.71(13) . . ?
C3 Nd1 C7 85.45(13) . . ?
C3 Nd1 C9 91.54(13) . . ?
C3 Nd1 C10 113.14(13) . . ?
C3 Nd1 C1 57.68(13) . . ?
C3 Nd1 C8 77.65(13) . . ?
C3 Nd1 C6 78.00(13) . . ?
C3 Nd1 C16 85.26(14) . . ?
C3 Nd1 C14 120.13(13) . . ?
C3 Nd1 C5 57.67(13) . . ?
C3 Nd1 C13 149.57(13) . . ?
C3 Nd1 C11 142.04(13) . . ?
C3 Nd1 C15 96.30(14) . . ?
C3 Nd1 C12 169.12(13) . . ?
C3 Nd1 C2 30.29(13) . . ?
C12 Nd1 C9 77.63(13) . . ?
C12 Nd1 C6 109.00(13) . . ?
C2 Nd1 C9 111.60(13) . . ?
C2 Nd1 C10 139.20(13) . . ?
C2 Nd1 C1 29.89(12) . . ?
C2 Nd1 C6 85.23(13) . . ?
C2 Nd1 C16 92.90(13) . . ?
C2 Nd1 C14 101.45(13) . . ?
C2 Nd1 C5 77.33(13) . . ?
C2 Nd1 C13 125.84(13) . . ?
C2 Nd1 C12 154.97(13) . . ?
Nd1 K1 H48C 93.8(4) 2_655 2_655 ?
Nd1 K1 H37C 100.31(12) 2_655 2_655 ?
C9 K1 Nd1 37.74(8) 2_655 2_655 ?
C9 K1 C10 26.53(11) 2_655 2_655 ?
C9 K1 C5 131.36(12) 2_655 . ?
C9 K1 C13 74.72(11) 2_655 2_655 ?
C9 K1 C11 49.92(11) 2_655 2_655 ?
C9 K1 C3 166.61(12) 2_655 . ?
C9 K1 C12 68.04(11) 2_655 2_655 ?
C9 K1 H48C 107.1(6) 2_655 2_655 ?
C9 K1 H37C 66.0(2) 2_655 2_655 ?
C10 K1 Nd1 36.60(8) 2_655 2_655 ?
C10 K1 C5 151.56(12) 2_655 . ?
C10 K1 C11 25.91(11) 2_655 2_655 ?
C10 K1 C12 49.51(11) 2_655 2_655 ?
C10 K1 H48C 80.6(6) 2_655 2_655 ?
C10 K1 H37C 66.0(3) 2_655 2_655 ?
C16 K1 Nd1 36.24(8) 2_655 2_655 ?
C16 K1 C9 27.10(11) 2_655 2_655 ?
C16 K1 C10 49.81(12) 2_655 2_655 ?
C16 K1 C14 50.80(12) 2_655 2_655 ?
C16 K1 C5 104.65(12) 2_655 . ?
C16 K1 C13 67.76(12) 2_655 2_655 ?
C16 K1 C11 66.21(11) 2_655 2_655 ?
C16 K1 C3 147.24(12) 2_655 . ?
C16 K1 C12 73.86(12) 2_655 2_655 ?
C16 K1 H48C 127.2(5) 2_655 2_655 ?
C16 K1 H37C 87.0(4) 2_655 2_655 ?
C4 K1 Nd1 115.55(9) . 2_655 ?
C4 K1 C9 147.03(13) . 2_655 ?
C4 K1 C10 148.76(12) . 2_655 ?
C4 K1 C16 121.20(13) . 2_655 ?
C4 K1 C14 80.44(13) . 2_655 ?
C4 K1 C5 26.65(12) . . ?
C4 K1 C13 82.65(12) . 2_655 ?
C4 K1 C11 126.01(12) . 2_655 ?
C4 K1 C15 95.88(13) . 2_655 ?
C4 K1 C3 27.03(12) . . ?
C4 K1 C12 100.49(12) . 2_655 ?
C4 K1 H48C 90.5(5) . 2_655 ?
C4 K1 H37C 144.12(16) . 2_655 ?
C14 K1 Nd1 36.26(9) 2_655 2_655 ?
C14 K1 C9 68.57(12) 2_655 2_655 ?
C14 K1 C10 72.83(12) 2_655 2_655 ?
C14 K1 C5 80.77(12) 2_655 . ?
C14 K1 C13 26.53(12) 2_655 2_655 ?
C14 K1 C11 65.57(12) 2_655 2_655 ?
C14 K1 C3 100.01(12) 2_655 . ?
C14 K1 C12 49.73(12) 2_655 2_655 ?
C14 K1 H48C 103.66(17) 2_655 2_655 ?
C14 K1 H37C 134.57(19) 2_655 2_655 ?
C5 K1 Nd1 116.10(9) . 2_655 ?
C5 K1 C11 142.90(12) . 2_655 ?
C5 K1 C12 118.05(12) . 2_655 ?
C5 K1 H48C 116.5(5) . 2_655 ?
C5 K1 H37C 132.9(5) . 2_655 ?
C13 K1 Nd1 37.03(8) 2_655 2_655 ?
C13 K1 C10 66.22(11) 2_655 2_655 ?
C13 K1 C5 94.30(12) 2_655 . ?
C13 K1 C11 48.62(12) 2_655 2_655 ?
C13 K1 C12 26.01(11) 2_655 2_655 ?
C13 K1 H48C 77.21(19) 2_655 2_655 ?
C13 K1 H37C 131.6(4) 2_655 2_655 ?
C11 K1 Nd1 36.34(8) 2_655 2_655 ?
C11 K1 C12 25.82(11) 2_655 2_655 ?
C11 K1 H48C 61.0(5) 2_655 2_655 ?
C11 K1 H37C 83.8(5) 2_655 2_655 ?
C15 K1 Nd1 35.78(8) 2_655 2_655 ?
C15 K1 C9 51.18(12) 2_655 2_655 ?
C15 K1 C10 66.64(12) 2_655 2_655 ?
C15 K1 C16 26.89(12) 2_655 2_655 ?
C15 K1 C14 26.81(12) 2_655 2_655 ?
C15 K1 C5 85.03(12) 2_655 . ?
C15 K1 C13 50.39(12) 2_655 2_655 ?
C15 K1 C11 72.11(12) 2_655 2_655 ?
C15 K1 C3 120.66(12) 2_655 . ?
C15 K1 C12 67.10(12) 2_655 2_655 ?
C15 K1 H48C 125.5(3) 2_655 2_655 ?
C15 K1 H37C 113.9(4) 2_655 2_655 ?
C3 K1 Nd1 128.97(9) . 2_655 ?
C3 K1 C10 145.23(12) . 2_655 ?
C3 K1 C5 49.42(12) . . ?
C3 K1 C13 91.95(12) . 2_655 ?
C3 K1 C11 119.77(12) . 2_655 ?
C3 K1 C12 99.41(12) . 2_655 ?
C3 K1 H48C 67.9(6) . 2_655 ?
C3 K1 H37C 124.7(3) . 2_655 ?
C12 K1 Nd1 37.64(8) 2_655 2_655 ?
C12 K1 H48C 58.5(3) 2_655 2_655 ?
C12 K1 H37C 109.1(5) 2_655 2_655 ?
H48C K1 H37C 88.0 2_655 2_655 ?
C6 Si1 C29 113.8(2) . . ?
C6 Si1 C32 112.0(2) . . ?
C26 Si1 C6 106.5(2) . . ?
C26 Si1 C29 107.3(2) . . ?
C26 Si1 C32 111.4(2) . . ?
C32 Si1 C29 105.9(2) . . ?
C9 Si4 C38 115.00(19) . . ?
C9 Si4 C41 107.8(2) . . ?
C9 Si4 C35 109.7(2) . . ?
C38 Si4 C41 108.4(2) . . ?
C35 Si4 C38 109.6(2) . . ?
C35 Si4 C41 106.0(2) . . ?
C1 Si2 C17 106.8(2) . . ?
C1 Si2 C23 112.3(2) . . ?
C1 Si2 C20 110.2(2) . . ?
C17 Si2 C23 105.9(2) . . ?
C20 Si2 C17 107.8(2) . . ?
C20 Si2 C23 113.4(2) . . ?
C12 Si3 C44 110.0(2) . . ?
C12 Si3 C47 107.6(2) . . ?
C12 Si3 C50 113.2(2) . . ?
C44 Si3 C50 107.1(2) . . ?
C47 Si3 C44 112.0(2) . . ?
C47 Si3 C50 107.0(2) . . ?
Nd1 C7 H7 130.1 . . ?
C8 C7 Nd1 74.7(2) . . ?
C8 C7 H7 111.3 . . ?
C8 C7 C6 137.4(4) . . ?
C6 C7 Nd1 78.2(2) . . ?
C6 C7 H7 111.3 . . ?
Nd1 C9 K1 100.17(13) . 2_645 ?
Si4 C9 Nd1 140.3(2) . . ?
Si4 C9 K1 119.53(18) . 2_645 ?
C10 C9 Nd1 72.4(2) . . ?
C10 C9 K1 78.8(3) . 2_645 ?
C10 C9 Si4 114.4(3) . . ?
C10 C9 C16 130.3(4) . . ?
C16 C9 Nd1 72.6(2) . . ?
C16 C9 K1 73.9(3) . 2_645 ?
C16 C9 Si4 115.1(3) . . ?
Nd1 C10 K1 100.47(13) . 2_645 ?
Nd1 C10 H10 131.2 . . ?
K1 C10 H10 128.3 2_645 . ?
C9 C10 Nd1 77.9(2) . . ?
C9 C10 K1 74.7(3) . 2_645 ?
C9 C10 H10 111.6 . . ?
C11 C10 Nd1 74.1(2) . . ?
C11 C10 K1 78.9(3) . 2_645 ?
C11 C10 C9 136.8(4) . . ?
C11 C10 H10 111.6 . . ?
Si2 C1 Nd1 144.6(2) . . ?
C8 C1 Nd1 71.8(2) . . ?
C8 C1 Si2 114.2(3) . . ?
C2 C1 Nd1 72.9(2) . . ?
C2 C1 Si2 115.1(3) . . ?
C2 C1 C8 130.1(4) . . ?
Nd1 C8 H8 129.9 . . ?
C7 C8 Nd1 75.2(2) . . ?
C7 C8 C1 137.7(4) . . ?
C7 C8 H8 111.1 . . ?
C1 C8 Nd1 78.0(2) . . ?
C1 C8 H8 111.1 . . ?
Si1 C6 Nd1 145.0(2) . . ?
C7 C6 Nd1 71.9(2) . . ?
C7 C6 Si1 114.6(3) . . ?
C5 C6 Nd1 73.5(2) . . ?
C5 C6 Si1 113.7(3) . . ?
C5 C6 C7 131.1(4) . . ?
Nd1 C16 K1 103.33(14) . 2_645 ?
Nd1 C16 H16 131.3 . . ?
K1 C16 H16 125.3 2_645 . ?
C9 C16 Nd1 77.6(2) . . ?
C9 C16 K1 79.0(3) . 2_645 ?
C9 C16 H16 111.6 . . ?
C15 C16 Nd1 74.3(2) . . ?
C15 C16 K1 76.4(3) . 2_645 ?
C15 C16 C9 136.8(4) . . ?
C15 C16 H16 111.6 . . ?
Nd1 C4 K1 132.26(16) . . ?
Nd1 C4 H4 128.7 . . ?
K1 C4 H4 98.9 . . ?
C5 C4 Nd1 77.6(3) . . ?
C5 C4 K1 87.8(3) . . ?
C5 C4 H4 112.4 . . ?
C3 C4 Nd1 74.7(3) . . ?
C3 C4 K1 85.4(3) . . ?
C3 C4 H4 112.4 . . ?
C3 C4 C5 135.2(4) . . ?
Nd1 C14 K1 102.56(14) . 2_645 ?
Nd1 C14 H14 131.1 . . ?
K1 C14 H14 126.2 2_645 . ?
C13 C14 Nd1 76.3(3) . . ?
C13 C14 K1 78.8(3) . 2_645 ?
C13 C14 H14 112.5 . . ?
C15 C14 Nd1 74.5(3) . . ?
C15 C14 K1 75.0(2) . 2_645 ?
C15 C14 H14 112.5 . . ?
C15 C14 C13 135.0(4) . . ?
Nd1 C5 K1 118.48(15) . . ?
Nd1 C5 H5 135.7 . . ?
K1 C5 H5 101.3 . . ?
C6 C5 Nd1 76.9(3) . . ?
C6 C5 K1 105.5(3) . . ?
C6 C5 C4 136.3(4) . . ?
C6 C5 H5 111.9 . . ?
C4 C5 Nd1 72.1(2) . . ?
C4 C5 K1 65.5(2) . . ?
C4 C5 H5 111.9 . . ?
Nd1 C13 K1 100.55(14) . 2_645 ?
Nd1 C13 H13 134.2 . . ?
K1 C13 H13 125.1 2_645 . ?
C14 C13 Nd1 74.0(3) . . ?
C14 C13 K1 74.7(2) . 2_645 ?
C14 C13 H13 111.9 . . ?
C14 C13 C12 136.2(4) . . ?
C12 C13 Nd1 75.9(3) . . ?
C12 C13 K1 80.5(3) . 2_645 ?
C12 C13 H13 111.9 . . ?
Nd1 C11 K1 99.81(13) . 2_645 ?
Nd1 C11 H11 129.4 . . ?
K1 C11 H11 130.8 2_645 . ?
C10 C11 Nd1 75.9(2) . . ?
C10 C11 K1 75.2(3) . 2_645 ?
C10 C11 H11 111.1 . . ?
C10 C11 C12 137.8(4) . . ?
C12 C11 Nd1 77.7(3) . . ?
C12 C11 K1 77.6(3) . 2_645 ?
C12 C11 H11 111.1 . . ?
Nd1 C15 K1 103.98(14) . 2_645 ?
Nd1 C15 H15 130.6 . . ?
K1 C15 H15 125.5 2_645 . ?
C16 C15 Nd1 76.1(3) . . ?
C16 C15 K1 76.7(3) . 2_645 ?
C16 C15 C14 135.9(4) . . ?
C16 C15 H15 112.0 . . ?
C14 C15 Nd1 75.7(3) . . ?
C14 C15 K1 78.2(3) . 2_645 ?
C14 C15 H15 112.0 . . ?
Nd1 C3 K1 122.80(16) . . ?
Nd1 C3 H3 130.2 . . ?
K1 C3 H3 103.7 . . ?
C4 C3 Nd1 74.6(3) . . ?
C4 C3 K1 67.6(2) . . ?
C4 C3 H3 112.4 . . ?
C2 C3 Nd1 76.8(2) . . ?
C2 C3 K1 101.6(3) . . ?
C2 C3 C4 135.2(4) . . ?
C2 C3 H3 112.4 . . ?
Nd1 C12 K1 98.01(13) . 2_645 ?
Si3 C12 Nd1 138.8(2) . . ?
Si3 C12 K1 123.11(19) . 2_645 ?
C13 C12 Nd1 74.5(3) . . ?
C13 C12 K1 73.5(2) . 2_645 ?
C13 C12 Si3 112.9(3) . . ?
C13 C12 C11 131.0(4) . . ?
C11 C12 Nd1 72.3(2) . . ?
C11 C12 K1 76.6(2) . 2_645 ?
C11 C12 Si3 115.9(3) . . ?
Nd1 C2 H2 134.4 . . ?
C1 C2 Nd1 77.2(2) . . ?
C1 C2 H2 111.6 . . ?
C3 C2 Nd1 72.9(2) . . ?
C3 C2 C1 136.8(4) . . ?
C3 C2 H2 111.6 . . ?
Si2 C17 H17 107.4 . . ?
C18 C17 Si2 112.8(3) . . ?
C18 C17 H17 107.4 . . ?
C19 C17 Si2 111.7(3) . . ?
C19 C17 H17 107.4 . . ?
C19 C17 C18 109.8(4) . . ?
Si4 C38 H38 105.8 . . ?
C40 C38 Si4 117.0(3) . . ?
C40 C38 H38 105.8 . . ?
C40 C38 C39 109.3(4) . . ?
C39 C38 Si4 112.4(3) . . ?
C39 C38 H38 105.8 . . ?
Si1 C29 H29 104.6 . . ?
C31 C29 Si1 112.5(3) . . ?
C31 C29 H29 104.6 . . ?
C30 C29 Si1 118.5(3) . . ?
C30 C29 H29 104.6 . . ?
C30 C29 C31 110.4(4) . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Si3 C44 H44 106.3 . . ?
C45 C44 Si3 115.7(3) . . ?
C45 C44 H44 106.3 . . ?
C46 C44 Si3 113.3(3) . . ?
C46 C44 H44 106.3 . . ?
C46 C44 C45 108.3(4) . . ?
Si3 C47 H47 105.3 . . ?
C48 C47 Si3 116.0(4) . . ?
C48 C47 H47 105.3 . . ?
C49 C47 Si3 113.9(4) . . ?
C49 C47 H47 105.3 . . ?
C49 C47 C48 109.9(4) . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
Si4 C41 H41 105.9 . . ?
C42 C41 Si4 113.9(3) . . ?
C42 C41 H41 105.9 . . ?
C43 C41 Si4 115.1(3) . . ?
C43 C41 H41 105.9 . . ?
C43 C41 C42 109.2(4) . . ?
Si2 C23 H23 105.8 . . ?
C25 C23 Si2 114.0(3) . . ?
C25 C23 H23 105.8 . . ?
C25 C23 C24 110.4(4) . . ?
C24 C23 Si2 114.1(3) . . ?
C24 C23 H23 105.8 . . ?
Si4 C35 H35 105.7 . . ?
C36 C35 Si4 117.4(3) . . ?
C36 C35 H35 105.7 . . ?
C36 C35 C37 108.6(4) . . ?
C37 C35 Si4 112.8(3) . . ?
C37 C35 H35 105.7 . . ?
Si2 C20 H20 105.9 . . ?
C22 C20 Si2 114.5(3) . . ?
C22 C20 H20 105.9 . . ?
C21 C20 Si2 113.8(3) . . ?
C21 C20 C22 110.0(4) . . ?
C21 C20 H20 105.9 . . ?
Si3 C50 H50 104.5 . . ?
C51 C50 Si3 118.4(3) . . ?
C51 C50 H50 104.5 . . ?
C52 C50 Si3 113.2(3) . . ?
C52 C50 H50 104.5 . . ?
C52 C50 C51 110.3(4) . . ?
Si1 C26 H26 106.1 . . ?
C28 C26 Si1 113.5(3) . . ?
C28 C26 H26 106.1 . . ?
C27 C26 Si1 114.3(4) . . ?
C27 C26 H26 106.1 . . ?
C27 C26 C28 109.9(4) . . ?
Si1 C32 H32 105.8 . . ?
C34 C32 Si1 117.3(3) . . ?
C34 C32 H32 105.8 . . ?
C34 C32 C33 107.2(4) . . ?
C33 C32 Si1 114.0(3) . . ?
C33 C32 H32 105.8 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
K1 C37 H37A 71.1 2_645 . ?
K1 C37 H37B 130.7 2_645 . ?
K1 C37 H37C 39.1 2_645 . ?
C35 C37 K1 116.6(3) . 2_645 ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?

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
Nd1 C7 C8 C1 52.4(5) . . . . ?
Nd1 C7 C6 Si1 143.0(3) . . . . ?
Nd1 C7 C6 C5 -47.1(5) . . . . ?
Nd1 C9 C10 K1 -104.57(10) . . . 2_645 ?
Nd1 C9 C10 C11 -50.3(5) . . . . ?
Nd1 C9 C16 K1 106.44(10) . . . 2_645 ?
Nd1 C9 C16 C15 50.2(5) . . . . ?
Nd1 C10 C11 K1 -104.38(10) . . . 2_645 ?
Nd1 C10 C11 C12 -52.9(6) . . . . ?
Nd1 C1 C8 C7 -51.6(5) . . . . ?
Nd1 C1 C2 C3 47.0(5) . . . . ?
Nd1 C6 C5 K1 -116.34(17) . . . . ?
Nd1 C6 C5 C4 -45.7(5) . . . . ?
Nd1 C16 C15 K1 108.33(11) . . . 2_645 ?
Nd1 C16 C15 C14 51.5(5) . . . . ?
Nd1 C4 C5 K1 134.22(14) . . . . ?
Nd1 C4 C5 C6 47.1(5) . . . . ?
Nd1 C4 C3 K1 -136.16(13) . . . . ?
Nd1 C4 C3 C2 -52.3(5) . . . . ?
Nd1 C14 C13 K1 106.04(11) . . . 2_645 ?
Nd1 C14 C13 C12 48.2(5) . . . . ?
Nd1 C14 C15 K1 -107.94(11) . . . 2_645 ?
Nd1 C14 C15 C16 -51.6(5) . . . . ?
Nd1 C13 C12 K1 103.48(10) . . . 2_645 ?
Nd1 C13 C12 Si3 -137.0(3) . . . . ?
Nd1 C13 C12 C11 48.8(5) . . . . ?
Nd1 C11 C12 K1 -103.08(10) . . . 2_645 ?
Nd1 C11 C12 Si3 136.4(3) . . . . ?
Nd1 C11 C12 C13 -49.6(5) . . . . ?
Nd1 C3 C2 C1 -48.3(5) . . . . ?
K1 C9 C10 Nd1 104.57(10) 2_645 . . . ?
K1 C9 C10 C11 54.3(5) 2_645 . . . ?
K1 C9 C16 Nd1 -106.44(10) 2_645 . . . ?
K1 C9 C16 C15 -56.2(5) 2_645 . . . ?
K1 C10 C11 Nd1 104.38(10) 2_645 . . . ?
K1 C10 C11 C12 51.5(6) 2_645 . . . ?
K1 C16 C15 Nd1 -108.33(11) 2_645 . . . ?
K1 C16 C15 C14 -56.8(5) 2_645 . . . ?
K1 C4 C5 Nd1 -134.22(14) . . . . ?
K1 C4 C5 C6 -87.1(6) . . . . ?
K1 C4 C3 Nd1 136.16(13) . . . . ?
K1 C4 C3 C2 83.8(5) . . . . ?
K1 C14 C13 Nd1 -106.04(11) 2_645 . . . ?
K1 C14 C13 C12 -57.8(5) 2_645 . . . ?
K1 C14 C15 Nd1 107.94(11) 2_645 . . . ?
K1 C14 C15 C16 56.3(5) 2_645 . . . ?
K1 C13 C12 Nd1 -103.48(10) 2_645 . . . ?
K1 C13 C12 Si3 119.5(2) 2_645 . . . ?
K1 C13 C12 C11 -54.6(5) 2_645 . . . ?
K1 C11 C12 Nd1 103.08(10) 2_645 . . . ?
K1 C11 C12 Si3 -120.6(3) 2_645 . . . ?
K1 C11 C12 C13 53.5(5) 2_645 . . . ?
K1 C3 C2 Nd1 121.33(16) . . . . ?
K1 C3 C2 C1 73.1(6) . . . . ?
Si1 C6 C5 Nd1 -143.4(3) . . . . ?
Si1 C6 C5 K1 100.2(3) . . . . ?
Si1 C6 C5 C4 170.9(4) . . . . ?
Si4 C9 C10 Nd1 -137.9(3) . . . . ?
Si4 C9 C10 K1 117.5(3) . . . 2_645 ?
Si4 C9 C10 C11 171.8(5) . . . . ?
Si4 C9 C16 Nd1 138.0(3) . . . . ?
Si4 C9 C16 K1 -115.5(3) . . . 2_645 ?
Si4 C9 C16 C15 -171.7(5) . . . . ?
Si4 C35 C37 K1 38.6(4) . . . 2_645 ?
Si2 C1 C8 Nd1 -142.4(3) . . . . ?
Si2 C1 C8 C7 166.0(5) . . . . ?
Si2 C1 C2 Nd1 142.9(3) . . . . ?
Si2 C1 C2 C3 -170.2(5) . . . . ?
C7 C6 C5 Nd1 46.6(5) . . . . ?
C7 C6 C5 K1 -69.8(5) . . . . ?
C7 C6 C5 C4 0.9(9) . . . . ?
C9 Si4 C38 C40 -48.1(4) . . . . ?
C9 Si4 C38 C39 -175.7(3) . . . . ?
C9 Si4 C35 C36 77.8(4) . . . . ?
C9 Si4 C35 C37 -49.7(4) . . . . ?
C9 C10 C11 Nd1 51.4(5) . . . . ?
C9 C10 C11 K1 -53.0(5) . . . 2_645 ?
C9 C10 C11 C12 -1.5(10) . . . . ?
C9 C16 C15 Nd1 -51.3(5) . . . . ?
C9 C16 C15 K1 57.1(5) . . . 2_645 ?
C9 C16 C15 C14 0.2(10) . . . . ?
C10 C9 C16 Nd1 -47.1(5) . . . . ?
C10 C9 C16 K1 59.3(5) . . . 2_645 ?
C10 C9 C16 C15 3.1(9) . . . . ?
C10 C11 C12 Nd1 52.3(5) . . . . ?
C10 C11 C12 K1 -50.8(6) . . . 2_645 ?
C10 C11 C12 Si3 -171.3(5) . . . . ?
C10 C11 C12 C13 2.7(9) . . . . ?
C8 C7 C6 Nd1 51.3(5) . . . . ?
C8 C7 C6 Si1 -165.7(5) . . . . ?
C8 C7 C6 C5 4.2(9) . . . . ?
C8 C1 C2 Nd1 -46.7(4) . . . . ?
C8 C1 C2 C3 0.3(9) . . . . ?
C6 Si1 C26 C28 -53.9(4) . . . . ?
C6 Si1 C26 C27 179.0(4) . . . . ?
C6 Si1 C32 C34 81.2(4) . . . . ?
C6 Si1 C32 C33 -152.3(3) . . . . ?
C6 C7 C8 Nd1 -52.4(5) . . . . ?
C6 C7 C8 C1 0.1(10) . . . . ?
C16 C9 C10 Nd1 47.2(5) . . . . ?
C16 C9 C10 K1 -57.4(5) . . . 2_645 ?
C16 C9 C10 C11 -3.1(9) . . . . ?
C4 C3 C2 Nd1 51.6(5) . . . . ?
C4 C3 C2 C1 3.3(10) . . . . ?
C14 C13 C12 Nd1 -47.7(5) . . . . ?
C14 C13 C12 K1 55.8(5) . . . 2_645 ?
C14 C13 C12 Si3 175.4(4) . . . . ?
C14 C13 C12 C11 1.2(9) . . . . ?
C5 C4 C3 Nd1 53.9(5) . . . . ?
C5 C4 C3 K1 -82.3(5) . . . . ?
C5 C4 C3 C2 1.6(9) . . . . ?
C13 C14 C15 Nd1 51.4(5) . . . . ?
C13 C14 C15 K1 -56.5(5) . . . 2_645 ?
C13 C14 C15 C16 -0.2(9) . . . . ?
C15 C14 C13 Nd1 -50.8(5) . . . . ?
C15 C14 C13 K1 55.2(5) . . . 2_645 ?
C15 C14 C13 C12 -2.6(9) . . . . ?
C3 C4 C5 Nd1 -52.9(5) . . . . ?
C3 C4 C5 K1 81.3(5) . . . . ?
C3 C4 C5 C6 -5.8(9) . . . . ?
C12 Si3 C44 C45 82.1(4) . . . . ?
C12 Si3 C44 C46 -152.0(4) . . . . ?
C12 Si3 C47 C48 -55.4(4) . . . . ?
C12 Si3 C47 C49 175.5(4) . . . . ?
C2 C1 C8 Nd1 47.1(5) . . . . ?
C2 C1 C8 C7 -4.5(9) . . . . ?
C17 Si2 C1 Nd1 -172.1(3) . . . . ?
C17 Si2 C1 C8 -79.7(4) . . . . ?
C17 Si2 C1 C2 92.3(4) . . . . ?
C38 Si4 C9 Nd1 -20.6(4) . . . . ?
C38 Si4 C9 K1 161.6(2) . . . 2_645 ?
C38 Si4 C9 C10 70.9(4) . . . . ?
C38 Si4 C9 C16 -113.4(3) . . . . ?
C38 Si4 C35 C36 -49.4(4) . . . . ?
C38 Si4 C35 C37 -176.9(4) . . . . ?
C29 Si1 C6 Nd1 -63.0(4) . . . . ?
C29 Si1 C6 C7 -156.3(3) . . . . ?
C29 Si1 C6 C5 31.9(4) . . . . ?
C29 Si1 C26 C28 -176.1(3) . . . . ?
C29 Si1 C26 C27 56.7(4) . . . . ?
C29 Si1 C32 C34 -154.3(4) . . . . ?
C29 Si1 C32 C33 -27.7(4) . . . . ?
C44 Si3 C12 Nd1 64.9(4) . . . . ?
C44 Si3 C12 K1 -118.1(2) . . . 2_645 ?
C44 Si3 C12 C13 157.3(3) . . . . ?
C44 Si3 C12 C11 -27.6(4) . . . . ?
C44 Si3 C47 C48 65.6(4) . . . . ?
C44 Si3 C47 C49 -63.5(5) . . . . ?
C47 Si3 C12 Nd1 -172.9(3) . . . . ?
C47 Si3 C12 K1 4.1(3) . . . 2_645 ?
C47 Si3 C12 C13 -80.5(4) . . . . ?
C47 Si3 C12 C11 94.6(4) . . . . ?
C47 Si3 C44 C45 -37.5(4) . . . . ?
C47 Si3 C44 C46 88.4(4) . . . . ?
C41 Si4 C9 Nd1 100.4(3) . . . . ?
C41 Si4 C9 K1 -77.4(2) . . . 2_645 ?
C41 Si4 C9 C10 -168.1(3) . . . . ?
C41 Si4 C9 C16 7.6(4) . . . . ?
C41 Si4 C38 C40 -168.8(3) . . . . ?
C41 Si4 C38 C39 63.6(4) . . . . ?
C41 Si4 C35 C36 -166.1(4) . . . . ?
C41 Si4 C35 C37 66.4(4) . . . . ?
C23 Si2 C1 Nd1 72.3(4) . . . . ?
C23 Si2 C1 C8 164.7(3) . . . . ?
C23 Si2 C1 C2 -23.3(4) . . . . ?
C35 Si4 C9 Nd1 -144.7(3) . . . . ?
C35 Si4 C9 K1 37.5(3) . . . 2_645 ?
C35 Si4 C9 C10 -53.1(4) . . . . ?
C35 Si4 C9 C16 122.6(3) . . . . ?
C35 Si4 C38 C40 76.0(4) . . . . ?
C35 Si4 C38 C39 -51.6(4) . . . . ?
C20 Si2 C1 Nd1 -55.2(4) . . . . ?
C20 Si2 C1 C8 37.2(4) . . . . ?
C20 Si2 C1 C2 -150.8(3) . . . . ?
C50 Si3 C12 Nd1 -54.9(4) . . . . ?
C50 Si3 C12 K1 122.1(2) . . . 2_645 ?
C50 Si3 C12 C13 37.5(4) . . . . ?
C50 Si3 C12 C11 -147.4(3) . . . . ?
C50 Si3 C44 C45 -154.5(4) . . . . ?
C50 Si3 C44 C46 -28.6(4) . . . . ?
C50 Si3 C47 C48 -177.3(4) . . . . ?
C50 Si3 C47 C49 53.6(5) . . . . ?
C26 Si1 C6 Nd1 179.0(3) . . . . ?
C26 Si1 C6 C7 85.6(4) . . . . ?
C26 Si1 C6 C5 -86.1(4) . . . . ?
C26 Si1 C32 C34 -38.0(4) . . . . ?
C26 Si1 C32 C33 88.5(4) . . . . ?
C32 Si1 C6 Nd1 57.0(4) . . . . ?
C32 Si1 C6 C7 -36.3(4) . . . . ?
C32 Si1 C6 C5 151.9(3) . . . . ?
C32 Si1 C26 C28 68.5(4) . . . . ?
C32 Si1 C26 C27 -58.7(4) . . . . ?
C36 C35 C37 K1 -93.4(4) . . . 2_645 ?

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

data_lmm200
_database_code_depnum_ccdc_archive 'CCDC 2282878'
loop_
_audit_author_name
_audit_author_address
'Luca Muenzfeld'
;Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2023-07-19 deposited with the CCDC.	2023-12-06 downloaded from the CCDC.
;
_audit_creation_date             2021-09-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
roesky@kit.edu
luca.muenzfeld@kit.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H95 K La Si4'
_chemical_formula_sum            'C52 H96 K La Si4'
_chemical_formula_weight         1011.65
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.9492(4)
_cell_length_b                   17.4712(5)
_cell_length_c                   21.5754(5)
_cell_angle_alpha                90
_cell_angle_beta                 97.134(2)
_cell_angle_gamma                90
_cell_volume                     5591.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    36809
_cell_measurement_temperature    180
_cell_measurement_theta_max      31.78
_cell_measurement_theta_min      1.90
_shelx_estimated_absorpt_T_max   0.937
_shelx_estimated_absorpt_T_min   0.810
_exptl_absorpt_coefficient_mu    0.955
_exptl_absorpt_correction_T_max  0.9452
_exptl_absorpt_correction_T_min  0.1680
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270. Afterwards scaling of
reflection intensities was performed within STOE LANA. J. Koziskova, F. Hahn,
J. Richter, J. Kozisek, Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136-140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rods
_exptl_crystal_F_000             2160
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 4 0.0760
3 -2 -9 0.0870
4 -7 -1 0.1170
-3 5 2 0.0950
-4 -3 5 0.0700
5 1 -6 0.0670
5 -2 4 0.0340
-5 2 -4 0.0210
4 9 0 0.1210
-3 -6 2 0.1140

_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.145
_exptl_crystal_size_min          0.069
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_unetI/netI     0.0589
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.869
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            39321
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.869
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.843
_diffrn_reflns_theta_min         2.231
_diffrn_ambient_temperature      180
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 300K'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.869
_diffrn_measurement_details      
;
 381 frames, detector distance = 60 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Mo GeniX 3D HF'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12095
_reflns_number_total             16651
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
X-Area Recipe 1.34.0.0 (STOE, 2019)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.154.0 (STOE, 2019)
;
_computing_data_reduction        
;
X-Area Integrate 1.77.0.0 (STOE, 2019)
X-Area LANA 1.77.1.0 (STOE, 2019)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.88, Darmstadt 2019
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.167
_refine_diff_density_min         -0.918
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         16651
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0433
_refine_ls_restrained_S_all      1.019
_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)+(0.0493P)²+5.6126P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0967
_refine_ls_wR_factor_ref         0.1079
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C20(H20), C50(H50), C29(H29), C44(H44), C32(H32), C26(H26), C41(H41),
 C35(H35), C38(H38), C17(H17), C47(H47), C23(H23)
2.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C10(H10), C6(H6), C7(H7), C14(H14), C8(H8), C11(H11), C5(H5),
 C13(H13), C2(H2), C16(H16), C3(H3)
2.c Idealised Me refined as rotating group:
 C52(H52A,H52B,H52C), C30(H30A,H30B,H30C), C22(H22A,H22B,H22C), C21(H21A,H21B,
 H21C), C27(H27A,H27B,H27C), C43(H43A,H43B,H43C), C33(H33A,H33B,H33C), C31(H31A,
 H31B,H31C), C18(H18A,H18B,H18C), C36(H36A,H36B,H36C), C51(H51A,H51B,H51C),
 C39(H39A,H39B,H39C), C46(H46A,H46B,H46C), C49(H49A,H49B,H49C), C48(H48A,H48B,
 H48C), C28(H28A,H28B,H28C), C24(H24A,H24B,H24C), C34(H34A,H34B,H34C), C40(H40A,
 H40B,H40C), C19(H19A,H19B,H19C), C42(H42A,H42B,H42C), C25(H25A,H25B,H25C),
 C37(H37A,H37B,H37C), C45(H45A,H45B,H45C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La 0.68797(2) 0.49052(2) 0.26616(2) 0.01452(4) Uani 1 1 d . . . . .
Si1 Si 0.46578(6) 0.32292(5) 0.21069(4) 0.02341(17) Uani 1 1 d . . . . .
Si2 Si 0.72409(6) 0.46653(5) 0.47318(4) 0.02579(18) Uani 1 1 d . . . . .
Si4 Si 0.87955(6) 0.49214(5) 0.12484(4) 0.02275(16) Uani 1 1 d . . . . .
Si3 Si 0.47628(6) 0.65483(5) 0.19558(4) 0.02341(17) Uani 1 1 d . . . . .
C15 C 0.8112(2) 0.60393(18) 0.28601(14) 0.0252(6) Uani 1 1 d . . . . .
H15 H 0.857937 0.610689 0.318244 0.030 Uiso 1 1 calc R U . . .
C10 C 0.7069(2) 0.53812(18) 0.14895(13) 0.0234(6) Uani 1 1 d . . . . .
H10 H 0.698601 0.511895 0.111164 0.028 Uiso 1 1 calc R U . . .
C6 C 0.7990(2) 0.37787(18) 0.30575(14) 0.0258(6) Uani 1 1 d . . . . .
H6 H 0.860470 0.372279 0.303712 0.031 Uiso 1 1 calc R U . . .
C12 C 0.5941(2) 0.61547(18) 0.21147(14) 0.0235(6) Uani 1 1 d . . . . .
C9 C 0.7991(2) 0.53450(18) 0.17686(14) 0.0229(6) Uani 1 1 d . . . . .
C7 C 0.7463(2) 0.34862(17) 0.25236(14) 0.0242(6) Uani 1 1 d . . . . .
H7 H 0.781089 0.329048 0.223198 0.029 Uiso 1 1 calc R U . . .
C14 C 0.7301(2) 0.63770(18) 0.29963(14) 0.0255(6) Uani 1 1 d . . . . .
H14 H 0.736642 0.662245 0.338175 0.031 Uiso 1 1 calc R U . . .
C4 C 0.7037(2) 0.43805(18) 0.38806(13) 0.0232(6) Uani 1 1 d . . . . .
C8 C 0.6524(2) 0.34203(17) 0.23266(14) 0.0243(6) Uani 1 1 d . . . . .
H8 H 0.640934 0.315203 0.195291 0.029 Uiso 1 1 calc R U . . .
C11 C 0.6252(2) 0.57052(17) 0.16305(14) 0.0227(6) Uani 1 1 d . . . . .
H11 H 0.578172 0.559436 0.131932 0.027 Uiso 1 1 calc R U . . .
C5 C 0.7812(2) 0.41358(18) 0.36152(14) 0.0255(6) Uani 1 1 d . . . . .
H5 H 0.833997 0.423775 0.387809 0.031 Uiso 1 1 calc R U . . .
C13 C 0.6420(2) 0.64302(17) 0.26883(14) 0.0239(6) Uani 1 1 d . . . . .
H13 H 0.605028 0.671874 0.291483 0.029 Uiso 1 1 calc R U . . .
C2 C 0.5573(2) 0.40797(18) 0.30962(14) 0.0239(6) Uani 1 1 d . . . . .
H2 H 0.496641 0.419641 0.310003 0.029 Uiso 1 1 calc R U . . .
C16 C 0.8389(2) 0.56247(19) 0.23560(14) 0.0249(6) Uani 1 1 d . . . . .
H16 H 0.899850 0.550137 0.242856 0.030 Uiso 1 1 calc R U . . .
C1 C 0.5715(2) 0.36572(17) 0.25515(14) 0.0232(6) Uani 1 1 d . . . . .
C3 C 0.6106(2) 0.43687(18) 0.36316(13) 0.0247(6) Uani 1 1 d . . . . .
H3 H 0.575394 0.462055 0.389403 0.030 Uiso 1 1 calc R U . . .
C20 C 0.4738(2) 0.3059(2) 0.12439(15) 0.0311(7) Uani 1 1 d . . . . .
H20 H 0.411844 0.295068 0.106049 0.037 Uiso 1 1 calc R U . . .
C50 C 0.8655(2) 0.38531(19) 0.10973(16) 0.0304(7) Uani 1 1 d . . . . .
H50 H 0.885536 0.360463 0.149786 0.037 Uiso 1 1 calc R U . . .
C29 C 0.6395(2) 0.5421(2) 0.49145(14) 0.0308(7) Uani 1 1 d . . . . .
H29 H 0.579913 0.518619 0.481259 0.037 Uiso 1 1 calc R U . . .
C44 C 0.8689(2) 0.5455(2) 0.04781(15) 0.0303(7) Uani 1 1 d . . . . .
H44 H 0.921880 0.531028 0.027877 0.036 Uiso 1 1 calc R U . . .
C32 C 0.8467(2) 0.4948(2) 0.49795(16) 0.0354(8) Uani 1 1 d . . . . .
H32 H 0.883313 0.455939 0.480160 0.042 Uiso 1 1 calc R U . . .
C26 C 0.7035(3) 0.3773(2) 0.51995(15) 0.0334(8) Uani 1 1 d . . . . .
H26 H 0.715965 0.391046 0.564208 0.040 Uiso 1 1 calc R U . . .
C52 C 0.7703(2) 0.3556(2) 0.08991(17) 0.0370(8) Uani 1 1 d . . . . .
H52A H 0.730125 0.376360 0.117066 0.055 Uiso 1 1 calc R U . . .
H52B H 0.769992 0.300791 0.092504 0.055 Uiso 1 1 calc R U . . .
H52C H 0.750749 0.371116 0.047704 0.055 Uiso 1 1 calc R U . . .
C30 C 0.6382(3) 0.6144(2) 0.45128(17) 0.0392(8) Uani 1 1 d . . . . .
H30A H 0.693422 0.642233 0.461870 0.059 Uiso 1 1 calc R U . . .
H30B H 0.588195 0.646040 0.458825 0.059 Uiso 1 1 calc R U . . .
H30C H 0.632369 0.600378 0.407946 0.059 Uiso 1 1 calc R U . . .
C41 C 0.4041(2) 0.5897(2) 0.13915(15) 0.0306(7) Uani 1 1 d . . . . .
H41 H 0.423971 0.537360 0.149662 0.037 Uiso 1 1 calc R U . . .
C35 C 0.4849(3) 0.7550(2) 0.16351(17) 0.0356(8) Uani 1 1 d . . . . .
H35 H 0.521785 0.783861 0.196249 0.043 Uiso 1 1 calc R U . . .
C38 C 0.4168(2) 0.66384(19) 0.26853(15) 0.0293(7) Uani 1 1 d . . . . .
H38 H 0.353528 0.673744 0.252816 0.035 Uiso 1 1 calc R U . . .
C22 C 0.5289(3) 0.2373(2) 0.10571(18) 0.0420(9) Uani 1 1 d . . . . .
H22A H 0.591939 0.247191 0.117074 0.063 Uiso 1 1 calc R U . . .
H22B H 0.517049 0.229523 0.061398 0.063 Uiso 1 1 calc R U . . .
H22C H 0.512011 0.192265 0.126973 0.063 Uiso 1 1 calc R U . . .
C17 C 0.3631(2) 0.3871(2) 0.21380(15) 0.0293(7) Uani 1 1 d . . . . .
H17 H 0.384787 0.439809 0.211668 0.035 Uiso 1 1 calc R U . . .
C21 C 0.4999(3) 0.3791(2) 0.09106(17) 0.0429(9) Uani 1 1 d . . . . .
H21A H 0.461599 0.420460 0.100543 0.064 Uiso 1 1 calc R U . . .
H21B H 0.492783 0.370580 0.046760 0.064 Uiso 1 1 calc R U . . .
H21C H 0.561571 0.391788 0.105101 0.064 Uiso 1 1 calc R U . . .
C47 C 0.9991(2) 0.5105(2) 0.16366(15) 0.0283(6) Uani 1 1 d . . . . .
H47 H 0.997336 0.560134 0.184609 0.034 Uiso 1 1 calc R U . . .
C27 C 0.6061(3) 0.3488(2) 0.50902(19) 0.0479(10) Uani 1 1 d . . . . .
H27A H 0.566290 0.388827 0.519085 0.072 Uiso 1 1 calc R U . . .
H27B H 0.599435 0.305194 0.535117 0.072 Uiso 1 1 calc R U . . .
H27C H 0.591318 0.334564 0.465988 0.072 Uiso 1 1 calc R U . . .
C43 C 0.4136(3) 0.6006(2) 0.06950(16) 0.0385(8) Uani 1 1 d . . . . .
H43A H 0.383703 0.646910 0.054682 0.058 Uiso 1 1 calc R U . . .
H43B H 0.386709 0.557876 0.046153 0.058 Uiso 1 1 calc R U . . .
H43C H 0.476311 0.603717 0.064191 0.058 Uiso 1 1 calc R U . . .
C33 C 0.8735(3) 0.5713(3) 0.4717(2) 0.0510(11) Uani 1 1 d . . . . .
H33A H 0.854504 0.572764 0.427507 0.076 Uiso 1 1 calc R U . . .
H33B H 0.937832 0.577072 0.479233 0.076 Uiso 1 1 calc R U . . .
H33C H 0.845209 0.612172 0.491672 0.076 Uiso 1 1 calc R U . . .
C31 C 0.6466(3) 0.5634(2) 0.56100(16) 0.0474(10) Uani 1 1 d . . . . .
H31A H 0.646378 0.517648 0.585602 0.071 Uiso 1 1 calc R U . . .
H31B H 0.596292 0.594957 0.568074 0.071 Uiso 1 1 calc R U . . .
H31C H 0.701681 0.590963 0.572774 0.071 Uiso 1 1 calc R U . . .
C18 C 0.3149(2) 0.3826(2) 0.27281(17) 0.0378(8) Uani 1 1 d . . . . .
H18A H 0.284178 0.334409 0.273593 0.057 Uiso 1 1 calc R U . . .
H18B H 0.272102 0.423550 0.272365 0.057 Uiso 1 1 calc R U . . .
H18C H 0.358559 0.386928 0.309246 0.057 Uiso 1 1 calc R U . . .
C36 C 0.5335(3) 0.7621(2) 0.10489(18) 0.0459(10) Uani 1 1 d . . . . .
H36A H 0.586370 0.730438 0.109575 0.069 Uiso 1 1 calc R U . . .
H36B H 0.550548 0.814429 0.099633 0.069 Uiso 1 1 calc R U . . .
H36C H 0.493748 0.745819 0.068904 0.069 Uiso 1 1 calc R U . . .
C51 C 0.9298(3) 0.3559(2) 0.06409(19) 0.0443(9) Uani 1 1 d . . . . .
H51A H 0.914907 0.379903 0.024130 0.066 Uiso 1 1 calc R U . . .
H51B H 0.923422 0.301391 0.059549 0.066 Uiso 1 1 calc R U . . .
H51C H 0.990876 0.367973 0.080247 0.066 Uiso 1 1 calc R U . . .
C39 C 0.4442(3) 0.7298(2) 0.31377(18) 0.0438(9) Uani 1 1 d . . . . .
H39A H 0.500729 0.717929 0.338062 0.066 Uiso 1 1 calc R U . . .
H39B H 0.398827 0.736744 0.341085 0.066 Uiso 1 1 calc R U . . .
H39C H 0.450201 0.775922 0.290502 0.066 Uiso 1 1 calc R U . . .
C46 C 0.7875(3) 0.5270(3) 0.00057(17) 0.0464(10) Uani 1 1 d . . . . .
H46A H 0.787518 0.473422 -0.009261 0.070 Uiso 1 1 calc R U . . .
H46B H 0.790409 0.556311 -0.036766 0.070 Uiso 1 1 calc R U . . .
H46C H 0.733308 0.539628 0.017951 0.070 Uiso 1 1 calc R U . . .
C49 C 1.0709(2) 0.5180(2) 0.11921(18) 0.0412(9) Uani 1 1 d . . . . .
H49A H 1.075196 0.470746 0.097046 0.062 Uiso 1 1 calc R U . . .
H49B H 1.128118 0.529438 0.142792 0.062 Uiso 1 1 calc R U . . .
H49C H 1.054512 0.558492 0.089928 0.062 Uiso 1 1 calc R U . . .
C48 C 1.0320(3) 0.4524(2) 0.21526(18) 0.0411(9) Uani 1 1 d . . . . .
H48A H 0.986966 0.446625 0.242968 0.062 Uiso 1 1 calc R U . . .
H48B H 1.086988 0.470549 0.238334 0.062 Uiso 1 1 calc R U . . .
H48C H 1.042656 0.403890 0.196614 0.062 Uiso 1 1 calc R U . . .
C23 C 0.4504(2) 0.22598(19) 0.24737(16) 0.0333(7) Uani 1 1 d . . . . .
H23 H 0.503311 0.195480 0.240444 0.040 Uiso 1 1 calc R U . . .
C28 C 0.7685(3) 0.3118(2) 0.50848(19) 0.0461(10) Uani 1 1 d . . . . .
H28A H 0.758071 0.296346 0.465479 0.069 Uiso 1 1 calc R U . . .
H28B H 0.758338 0.269053 0.534719 0.069 Uiso 1 1 calc R U . . .
H28C H 0.829614 0.329050 0.518098 0.069 Uiso 1 1 calc R U . . .
C24 C 0.4496(3) 0.2295(2) 0.31873(18) 0.0481(10) Uani 1 1 d . . . . .
H24A H 0.502482 0.255915 0.337546 0.072 Uiso 1 1 calc R U . . .
H24B H 0.449127 0.178509 0.335194 0.072 Uiso 1 1 calc R U . . .
H24C H 0.396802 0.256391 0.327874 0.072 Uiso 1 1 calc R U . . .
C34 C 0.8751(3) 0.4928(3) 0.56869(18) 0.0492(10) Uani 1 1 d . . . . .
H34A H 0.839873 0.529084 0.588703 0.074 Uiso 1 1 calc R U . . .
H34B H 0.937820 0.505798 0.577405 0.074 Uiso 1 1 calc R U . . .
H34C H 0.865467 0.442415 0.584246 0.074 Uiso 1 1 calc R U . . .
C40 C 0.4157(3) 0.5892(2) 0.30534(17) 0.0425(9) Uani 1 1 d . . . . .
H40A H 0.396032 0.548163 0.277366 0.064 Uiso 1 1 calc R U . . .
H40B H 0.375007 0.594183 0.336234 0.064 Uiso 1 1 calc R U . . .
H40C H 0.475210 0.578503 0.325562 0.064 Uiso 1 1 calc R U . . .
C19 C 0.2896(3) 0.3769(3) 0.15726(18) 0.0492(11) Uani 1 1 d . . . . .
H19A H 0.315055 0.386937 0.119355 0.074 Uiso 1 1 calc R U . . .
H19B H 0.241105 0.411942 0.160790 0.074 Uiso 1 1 calc R U . . .
H19C H 0.267155 0.325349 0.156559 0.074 Uiso 1 1 calc R U . . .
C42 C 0.3029(3) 0.5925(3) 0.1463(2) 0.0525(12) Uani 1 1 d . . . . .
H42A H 0.294343 0.578155 0.188086 0.079 Uiso 1 1 calc R U . . .
H42B H 0.270789 0.557522 0.117225 0.079 Uiso 1 1 calc R U . . .
H42C H 0.280580 0.643426 0.137948 0.079 Uiso 1 1 calc R U . . .
C25 C 0.3673(3) 0.1812(2) 0.2168(2) 0.0529(11) Uani 1 1 d . . . . .
H25A H 0.313279 0.206079 0.226117 0.079 Uiso 1 1 calc R U . . .
H25B H 0.369044 0.129897 0.232891 0.079 Uiso 1 1 calc R U . . .
H25C H 0.367827 0.179707 0.172356 0.079 Uiso 1 1 calc R U . . .
C37 C 0.3943(3) 0.7973(3) 0.1525(2) 0.0665(14) Uani 1 1 d . . . . .
H37A H 0.357048 0.774137 0.118071 0.100 Uiso 1 1 calc R U . . .
H37B H 0.404603 0.850016 0.143022 0.100 Uiso 1 1 calc R U . . .
H37C H 0.364634 0.794151 0.189361 0.100 Uiso 1 1 calc R U . . .
K1 K 0.73414(6) 0.21019(4) 0.32347(4) 0.03674(18) Uani 1 1 d . . . . .
C45 C 0.8746(3) 0.6325(2) 0.05644(18) 0.0515(11) Uani 1 1 d . . . . .
H45A H 0.819435 0.651053 0.069429 0.077 Uiso 1 1 calc R U . . .
H45B H 0.884009 0.656183 0.017616 0.077 Uiso 1 1 calc R U . . .
H45C H 0.924000 0.644792 0.087679 0.077 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 C15 2.703(3) . ?
La1 C10 2.710(3) . ?
La1 C6 2.647(3) . ?
La1 C12 2.777(3) . ?
La1 C9 2.803(3) . ?
La1 C7 2.657(3) . ?
La1 C14 2.723(3) . ?
La1 C4 2.767(3) . ?
La1 C8 2.728(3) . ?
La1 C11 2.695(3) . ?
La1 C5 2.696(3) . ?
La1 C13 2.754(3) . ?
La1 C2 2.689(3) . ?
La1 C16 2.735(3) . ?
La1 C1 2.782(3) . ?
La1 C3 2.683(3) . ?
La1 K1 4.5150(8) 2_655 ?
Si1 C1 1.897(3) . ?
Si1 C20 1.904(3) . ?
Si1 C17 1.909(3) . ?
Si1 C23 1.895(3) . ?
Si2 C4 1.891(3) . ?
Si2 C29 1.903(4) . ?
Si2 C32 1.909(4) . ?
Si2 C26 1.903(4) . ?
Si4 C9 1.895(3) . ?
Si4 C50 1.902(3) . ?
Si4 C44 1.895(3) . ?
Si4 C47 1.905(3) . ?
Si3 C12 1.883(3) . ?
Si3 C41 1.901(3) . ?
Si3 C35 1.892(4) . ?
Si3 C38 1.908(3) . ?
C15 H15 0.9300 . ?
C15 C14 1.412(4) . ?
C15 C16 1.411(4) . ?
C15 K1 3.015(3) 2_655 ?
C10 H10 0.9300 . ?
C10 C9 1.435(4) . ?
C10 C11 1.413(4) . ?
C10 K1 3.168(3) 2_655 ?
C6 H6 0.9300 . ?
C6 C7 1.409(4) . ?
C6 C5 1.410(4) . ?
C6 K1 3.125(3) . ?
C12 C11 1.430(4) . ?
C12 C13 1.433(4) . ?
C12 K1 3.221(3) 2_655 ?
C9 C16 1.419(4) . ?
C9 K1 3.109(3) 2_655 ?
C7 H7 0.9300 . ?
C7 C8 1.419(4) . ?
C7 K1 2.882(3) . ?
C14 H14 0.9300 . ?
C14 C13 1.403(4) . ?
C14 K1 3.049(3) 2_655 ?
C4 C5 1.421(4) . ?
C4 C3 1.429(4) . ?
C8 H8 0.9300 . ?
C8 C1 1.420(4) . ?
C8 K1 3.169(3) . ?
C11 H11 0.9300 . ?
C11 K1 3.211(3) 2_655 ?
C5 H5 0.9300 . ?
C13 H13 0.9300 . ?
C13 K1 3.113(3) 2_655 ?
C2 H2 0.9300 . ?
C2 C1 1.426(4) . ?
C2 C3 1.413(4) . ?
C16 H16 0.9300 . ?
C16 K1 3.022(3) 2_655 ?
C3 H3 0.9300 . ?
C20 H20 0.9800 . ?
C20 C22 1.536(5) . ?
C20 C21 1.540(5) . ?
C50 H50 0.9800 . ?
C50 C52 1.526(5) . ?
C50 C51 1.547(5) . ?
C29 H29 0.9800 . ?
C29 C30 1.531(5) . ?
C29 C31 1.537(5) . ?
C44 H44 0.9800 . ?
C44 C46 1.522(5) . ?
C44 C45 1.532(5) . ?
C32 H32 0.9800 . ?
C32 C33 1.525(5) . ?
C32 C34 1.533(5) . ?
C26 H26 0.9800 . ?
C26 C27 1.530(5) . ?
C26 C28 1.541(5) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C41 H41 0.9800 . ?
C41 C43 1.539(5) . ?
C41 C42 1.540(5) . ?
C35 H35 0.9800 . ?
C35 C36 1.539(5) . ?
C35 C37 1.535(5) . ?
C38 H38 0.9800 . ?
C38 C39 1.532(5) . ?
C38 C40 1.527(5) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C17 H17 0.9800 . ?
C17 C18 1.540(5) . ?
C17 C19 1.547(5) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C47 H47 0.9800 . ?
C47 C49 1.532(4) . ?
C47 C48 1.541(5) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C23 H23 0.9800 . ?
C23 C24 1.542(5) . ?
C23 C25 1.546(5) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
K1 H45A 2.740(5) 2_645 ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?

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
C15 La1 C10 76.99(9) . . ?
C15 La1 C12 77.84(9) . . ?
C15 La1 C9 57.15(9) . . ?
C15 La1 C14 30.15(9) . . ?
C15 La1 C4 96.69(9) . . ?
C15 La1 C8 147.74(9) . . ?
C15 La1 C13 56.95(9) . . ?
C15 La1 C16 30.08(9) . . ?
C15 La1 C1 174.27(9) . . ?
C15 La1 K1 40.34(7) . 2_655 ?
C10 La1 C12 57.86(9) . . ?
C10 La1 C9 30.13(9) . . ?
C10 La1 C14 84.85(9) . . ?
C10 La1 C4 169.13(9) . . ?
C10 La1 C8 94.82(9) . . ?
C10 La1 C13 77.16(9) . . ?
C10 La1 C16 56.57(9) . . ?
C10 La1 C1 107.31(9) . . ?
C10 La1 K1 43.71(7) . 2_655 ?
C6 La1 C15 96.09(10) . . ?
C6 La1 C10 113.29(9) . . ?
C6 La1 C12 170.01(9) . . ?
C6 La1 C9 91.38(9) . . ?
C6 La1 C7 30.80(9) . . ?
C6 La1 C14 120.08(10) . . ?
C6 La1 C4 58.08(9) . . ?
C6 La1 C8 58.14(9) . . ?
C6 La1 C11 142.37(9) . . ?
C6 La1 C5 30.58(9) . . ?
C6 La1 C13 149.40(9) . . ?
C6 La1 C2 86.71(10) . . ?
C6 La1 C16 85.19(10) . . ?
C6 La1 C1 78.80(9) . . ?
C6 La1 C3 78.61(9) . . ?
C6 La1 K1 125.83(7) . 2_655 ?
C12 La1 C9 78.67(9) . . ?
C12 La1 C1 107.58(9) . . ?
C12 La1 K1 45.04(6) . 2_655 ?
C9 La1 K1 42.79(6) . 2_655 ?
C7 La1 C15 118.36(10) . . ?
C7 La1 C10 96.20(9) . . ?
C7 La1 C12 147.26(9) . . ?
C7 La1 C9 87.02(9) . . ?
C7 La1 C14 147.40(10) . . ?
C7 La1 C4 78.88(9) . . ?
C7 La1 C8 30.53(9) . . ?
C7 La1 C11 118.47(9) . . ?
C7 La1 C5 58.31(9) . . ?
C7 La1 C13 172.43(9) . . ?
C7 La1 C2 78.54(9) . . ?
C7 La1 C16 96.30(10) . . ?
C7 La1 C1 57.98(9) . . ?
C7 La1 C3 86.60(9) . . ?
C7 La1 K1 129.75(7) . 2_655 ?
C14 La1 C12 57.21(9) . . ?
C14 La1 C9 77.65(9) . . ?
C14 La1 C4 94.09(9) . . ?
C14 La1 C8 177.87(9) . . ?
C14 La1 C13 29.68(9) . . ?
C14 La1 C16 57.27(9) . . ?
C14 La1 C1 152.16(9) . . ?
C14 La1 K1 41.20(6) . 2_655 ?
C4 La1 C12 130.01(9) . . ?
C4 La1 C9 139.15(9) . . ?
C4 La1 C1 78.46(9) . . ?
C4 La1 K1 133.84(6) . 2_655 ?
C8 La1 C12 124.30(9) . . ?
C8 La1 C9 101.02(9) . . ?
C8 La1 C4 85.84(9) . . ?
C8 La1 C13 152.22(9) . . ?
C8 La1 C16 120.85(9) . . ?
C8 La1 C1 29.85(9) . . ?
C8 La1 K1 138.34(6) . 2_655 ?
C11 La1 C15 84.91(9) . . ?
C11 La1 C10 30.30(9) . . ?
C11 La1 C12 30.24(8) . . ?
C11 La1 C9 57.71(9) . . ?
C11 La1 C14 76.97(9) . . ?
C11 La1 C4 159.38(9) . . ?
C11 La1 C8 103.77(9) . . ?
C11 La1 C5 169.20(9) . . ?
C11 La1 C13 56.86(9) . . ?
C11 La1 C16 77.04(9) . . ?
C11 La1 C1 100.71(9) . . ?
C11 La1 K1 44.57(7) . 2_655 ?
C5 La1 C15 88.11(10) . . ?
C5 La1 C10 139.56(9) . . ?
C5 La1 C12 154.42(9) . . ?
C5 La1 C9 111.52(9) . . ?
C5 La1 C14 100.82(10) . . ?
C5 La1 C4 30.10(9) . . ?
C5 La1 C8 78.07(9) . . ?
C5 La1 C13 124.97(9) . . ?
C5 La1 C16 92.82(10) . . ?
C5 La1 C1 86.17(9) . . ?
C5 La1 K1 127.89(7) . 2_655 ?
C13 La1 C12 30.03(9) . . ?
C13 La1 C9 85.41(9) . . ?
C13 La1 C4 107.01(9) . . ?
C13 La1 C1 127.20(9) . . ?
C13 La1 K1 42.69(6) . 2_655 ?
C2 La1 C15 148.02(9) . . ?
C2 La1 C10 130.87(9) . . ?
C2 La1 C12 102.66(9) . . ?
C2 La1 C9 154.81(9) . . ?
C2 La1 C14 124.62(9) . . ?
C2 La1 C4 58.04(9) . . ?
C2 La1 C8 57.06(9) . . ?
C2 La1 C11 111.86(9) . . ?
C2 La1 C5 78.22(9) . . ?
C2 La1 C13 108.51(9) . . ?
C2 La1 C16 171.02(9) . . ?
C2 La1 C1 30.15(9) . . ?
C2 La1 K1 147.40(7) . 2_655 ?
C16 La1 C12 85.67(9) . . ?
C16 La1 C9 29.66(9) . . ?
C16 La1 C4 113.96(9) . . ?
C16 La1 C13 77.06(9) . . ?
C16 La1 C1 150.03(9) . . ?
C16 La1 K1 40.66(7) . 2_655 ?
C1 La1 C9 125.04(9) . . ?
C1 La1 K1 145.24(6) . 2_655 ?
C3 La1 C15 118.94(9) . . ?
C3 La1 C10 160.07(10) . . ?
C3 La1 C12 111.23(9) . . ?
C3 La1 C9 169.03(9) . . ?
C3 La1 C14 103.36(9) . . ?
C3 La1 C4 30.34(9) . . ?
C3 La1 C8 77.63(9) . . ?
C3 La1 C11 133.26(9) . . ?
C3 La1 C5 57.51(10) . . ?
C3 La1 C13 100.88(9) . . ?
C3 La1 C2 30.49(9) . . ?
C3 La1 C16 142.89(9) . . ?
C3 La1 C1 57.78(9) . . ?
C3 La1 K1 142.21(7) . 2_655 ?
C1 Si1 C20 113.96(15) . . ?
C1 Si1 C17 111.95(15) . . ?
C20 Si1 C17 105.95(15) . . ?
C23 Si1 C1 106.10(15) . . ?
C23 Si1 C20 107.14(16) . . ?
C23 Si1 C17 111.74(16) . . ?
C4 Si2 C29 110.65(15) . . ?
C4 Si2 C32 111.93(15) . . ?
C4 Si2 C26 106.39(15) . . ?
C29 Si2 C32 113.72(17) . . ?
C26 Si2 C29 107.65(16) . . ?
C26 Si2 C32 106.03(16) . . ?
C9 Si4 C50 114.85(14) . . ?
C9 Si4 C44 109.70(15) . . ?
C9 Si4 C47 107.69(14) . . ?
C50 Si4 C47 108.54(16) . . ?
C44 Si4 C50 109.71(15) . . ?
C44 Si4 C47 105.95(15) . . ?
C12 Si3 C41 110.00(15) . . ?
C12 Si3 C35 107.43(15) . . ?
C12 Si3 C38 113.65(14) . . ?
C41 Si3 C38 106.99(15) . . ?
C35 Si3 C41 112.23(16) . . ?
C35 Si3 C38 106.58(16) . . ?
La1 C15 H15 130.2 . . ?
La1 C15 K1 104.17(10) . 2_655 ?
C14 C15 La1 75.71(18) . . ?
C14 C15 H15 112.1 . . ?
C14 C15 K1 77.90(18) . 2_655 ?
C16 C15 La1 76.19(18) . . ?
C16 C15 H15 112.1 . . ?
C16 C15 C14 135.8(3) . . ?
C16 C15 K1 76.77(18) . 2_655 ?
K1 C15 H15 125.6 2_655 . ?
La1 C10 H10 130.5 . . ?
La1 C10 K1 100.07(9) . 2_655 ?
C9 C10 La1 78.52(17) . . ?
C9 C10 H10 111.2 . . ?
C9 C10 K1 74.49(18) . 2_655 ?
C11 C10 La1 74.28(17) . . ?
C11 C10 H10 111.2 . . ?
C11 C10 C9 137.6(3) . . ?
C11 C10 K1 78.89(18) . 2_655 ?
K1 C10 H10 129.5 2_655 . ?
La1 C6 H6 130.3 . . ?
La1 C6 K1 123.01(11) . . ?
C7 C6 La1 74.98(18) . . ?
C7 C6 H6 112.3 . . ?
C7 C6 C5 135.4(3) . . ?
C7 C6 K1 66.99(17) . . ?
C5 C6 La1 76.64(18) . . ?
C5 C6 H6 112.3 . . ?
C5 C6 K1 102.5(2) . . ?
K1 C6 H6 103.3 . . ?
La1 C12 K1 97.36(9) . 2_655 ?
Si3 C12 La1 140.92(15) . . ?
Si3 C12 K1 121.65(13) . 2_655 ?
C11 C12 La1 71.70(17) . . ?
C11 C12 Si3 116.7(2) . . ?
C11 C12 C13 130.0(3) . . ?
C11 C12 K1 76.75(17) . 2_655 ?
C13 C12 La1 74.08(17) . . ?
C13 C12 Si3 112.9(2) . . ?
C13 C12 K1 72.73(17) . 2_655 ?
La1 C9 K1 99.45(9) . 2_655 ?
Si4 C9 La1 140.73(15) . . ?
Si4 C9 K1 119.81(13) . 2_655 ?
C10 C9 La1 71.35(16) . . ?
C10 C9 Si4 114.6(2) . . ?
C10 C9 K1 79.09(18) . 2_655 ?
C16 C9 La1 72.50(16) . . ?
C16 C9 Si4 115.9(2) . . ?
C16 C9 C10 129.4(3) . . ?
C16 C9 K1 73.21(18) . 2_655 ?
La1 C7 H7 129.6 . . ?
La1 C7 K1 132.85(11) . . ?
C6 C7 La1 74.22(18) . . ?
C6 C7 H7 112.5 . . ?
C6 C7 C8 135.0(3) . . ?
C6 C7 K1 86.27(18) . . ?
C8 C7 La1 77.49(18) . . ?
C8 C7 H7 112.5 . . ?
C8 C7 K1 88.05(18) . . ?
K1 C7 H7 97.4 . . ?
La1 C14 H14 131.9 . . ?
La1 C14 K1 102.77(9) . 2_655 ?
C15 C14 La1 74.14(18) . . ?
C15 C14 H14 112.4 . . ?
C15 C14 K1 75.18(18) . 2_655 ?
C13 C14 La1 76.37(18) . . ?
C13 C14 C15 135.2(3) . . ?
C13 C14 H14 112.4 . . ?
C13 C14 K1 79.39(18) . 2_655 ?
K1 C14 H14 125.2 2_655 . ?
Si2 C4 La1 145.12(15) . . ?
C5 C4 La1 72.18(17) . . ?
C5 C4 Si2 115.4(2) . . ?
C5 C4 C3 130.5(3) . . ?
C3 C4 La1 71.55(16) . . ?
C3 C4 Si2 113.6(2) . . ?
La1 C8 H8 135.9 . . ?
La1 C8 K1 118.69(10) . . ?
C7 C8 La1 71.98(17) . . ?
C7 C8 H8 111.7 . . ?
C7 C8 C1 136.6(3) . . ?
C7 C8 K1 65.36(17) . . ?
C1 C8 La1 77.20(18) . . ?
C1 C8 H8 111.7 . . ?
C1 C8 K1 106.26(19) . . ?
K1 C8 H8 100.7 . . ?
La1 C11 H11 130.0 . . ?
La1 C11 K1 99.34(9) . 2_655 ?
C10 C11 La1 75.42(17) . . ?
C10 C11 C12 138.2(3) . . ?
C10 C11 H11 110.9 . . ?
C10 C11 K1 75.53(18) . 2_655 ?
C12 C11 La1 78.06(17) . . ?
C12 C11 H11 110.9 . . ?
C12 C11 K1 77.57(17) . 2_655 ?
K1 C11 H11 130.6 2_655 . ?
La1 C5 H5 133.5 . . ?
C6 C5 La1 72.78(18) . . ?
C6 C5 C4 136.7(3) . . ?
C6 C5 H5 111.7 . . ?
C4 C5 La1 77.72(17) . . ?
C4 C5 H5 111.7 . . ?
La1 C13 H13 134.5 . . ?
La1 C13 K1 100.45(9) . 2_655 ?
C12 C13 La1 75.89(17) . . ?
C12 C13 H13 111.8 . . ?
C12 C13 K1 81.19(17) . 2_655 ?
C14 C13 La1 73.95(18) . . ?
C14 C13 C12 136.5(3) . . ?
C14 C13 H13 111.8 . . ?
C14 C13 K1 74.31(17) . 2_655 ?
K1 C13 H13 124.8 2_655 . ?
La1 C2 H2 129.5 . . ?
C1 C2 La1 78.54(17) . . ?
C1 C2 H2 111.5 . . ?
C3 C2 La1 74.50(17) . . ?
C3 C2 H2 111.5 . . ?
C3 C2 C1 137.1(3) . . ?
La1 C16 H16 132.3 . . ?
La1 C16 K1 103.20(10) . 2_655 ?
C15 C16 La1 73.74(17) . . ?
C15 C16 C9 137.3(3) . . ?
C15 C16 H16 111.4 . . ?
C15 C16 K1 76.19(19) . 2_655 ?
C9 C16 La1 77.84(17) . . ?
C9 C16 H16 111.4 . . ?
C9 C16 K1 80.08(18) . 2_655 ?
K1 C16 H16 124.3 2_655 . ?
Si1 C1 La1 145.61(15) . . ?
C8 C1 La1 72.94(17) . . ?
C8 C1 Si1 113.8(2) . . ?
C8 C1 C2 130.8(3) . . ?
C2 C1 La1 71.31(17) . . ?
C2 C1 Si1 114.9(2) . . ?
La1 C3 H3 129.9 . . ?
C4 C3 La1 78.11(17) . . ?
C4 C3 H3 111.3 . . ?
C2 C3 La1 75.00(16) . . ?
C2 C3 C4 137.5(3) . . ?
C2 C3 H3 111.3 . . ?
Si1 C20 H20 104.7 . . ?
C22 C20 Si1 118.6(3) . . ?
C22 C20 H20 104.7 . . ?
C22 C20 C21 110.5(3) . . ?
C21 C20 Si1 112.2(2) . . ?
C21 C20 H20 104.7 . . ?
Si4 C50 H50 105.6 . . ?
C52 C50 Si4 117.4(3) . . ?
C52 C50 H50 105.6 . . ?
C52 C50 C51 109.9(3) . . ?
C51 C50 Si4 111.8(2) . . ?
C51 C50 H50 105.6 . . ?
Si2 C29 H29 105.8 . . ?
C30 C29 Si2 114.6(2) . . ?
C30 C29 H29 105.8 . . ?
C30 C29 C31 110.3(3) . . ?
C31 C29 Si2 113.8(3) . . ?
C31 C29 H29 105.8 . . ?
Si4 C44 H44 105.9 . . ?
C46 C44 Si4 117.1(3) . . ?
C46 C44 H44 105.9 . . ?
C46 C44 C45 108.7(3) . . ?
C45 C44 Si4 112.6(2) . . ?
C45 C44 H44 105.9 . . ?
Si2 C32 H32 106.0 . . ?
C33 C32 Si2 114.2(3) . . ?
C33 C32 H32 106.0 . . ?
C33 C32 C34 109.7(3) . . ?
C34 C32 Si2 114.3(3) . . ?
C34 C32 H32 106.0 . . ?
Si2 C26 H26 107.0 . . ?
C27 C26 Si2 113.5(3) . . ?
C27 C26 H26 107.0 . . ?
C27 C26 C28 109.9(3) . . ?
C28 C26 Si2 112.1(2) . . ?
C28 C26 H26 107.0 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si3 C41 H41 106.2 . . ?
C43 C41 Si3 116.0(2) . . ?
C43 C41 H41 106.2 . . ?
C43 C41 C42 107.7(3) . . ?
C42 C41 Si3 113.8(3) . . ?
C42 C41 H41 106.2 . . ?
Si3 C35 H35 105.7 . . ?
C36 C35 Si3 115.8(3) . . ?
C36 C35 H35 105.7 . . ?
C37 C35 Si3 113.8(3) . . ?
C37 C35 H35 105.7 . . ?
C37 C35 C36 109.3(3) . . ?
Si3 C38 H38 104.9 . . ?
C39 C38 Si3 118.2(2) . . ?
C39 C38 H38 104.9 . . ?
C40 C38 Si3 113.3(2) . . ?
C40 C38 H38 104.9 . . ?
C40 C38 C39 109.2(3) . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si1 C17 H17 106.1 . . ?
C18 C17 Si1 117.4(2) . . ?
C18 C17 H17 106.1 . . ?
C18 C17 C19 106.7(3) . . ?
C19 C17 Si1 113.6(2) . . ?
C19 C17 H17 106.1 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si4 C47 H47 105.9 . . ?
C49 C47 Si4 115.6(2) . . ?
C49 C47 H47 105.9 . . ?
C49 C47 C48 108.8(3) . . ?
C48 C47 Si4 113.9(2) . . ?
C48 C47 H47 105.9 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
Si1 C23 H23 106.3 . . ?
C24 C23 Si1 113.4(2) . . ?
C24 C23 H23 106.3 . . ?
C24 C23 C25 109.9(3) . . ?
C25 C23 Si1 114.0(3) . . ?
C25 C23 H23 106.3 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
La1 K1 H36A 92.6(3) 2_645 2_645 ?
La1 K1 H45A 99.13(9) 2_645 2_645 ?
C15 K1 La1 35.49(6) 2_645 2_645 ?
C15 K1 C10 65.99(8) 2_645 2_645 ?
C15 K1 C6 121.63(8) 2_645 . ?
C15 K1 C12 66.95(8) 2_645 2_645 ?
C15 K1 C9 50.95(8) 2_645 2_645 ?
C15 K1 C14 26.92(8) 2_645 2_645 ?
C15 K1 C8 86.06(8) 2_645 . ?
C15 K1 C11 71.58(8) 2_645 2_645 ?
C15 K1 C16 27.04(8) 2_645 2_645 ?
C15 K1 H36A 124.6(3) 2_645 2_645 ?
C15 K1 H45A 111.6(4) 2_645 2_645 ?
C10 K1 La1 36.23(5) 2_645 2_645 ?
C10 K1 C12 49.09(8) 2_645 2_645 ?
C10 K1 C8 151.97(8) 2_645 . ?
C10 K1 C11 25.58(7) 2_645 2_645 ?
C10 K1 H36A 78.7(4) 2_645 2_645 ?
C10 K1 H45A 65.6(2) 2_645 2_645 ?
C6 K1 La1 130.10(6) . 2_645 ?
C6 K1 C10 146.01(8) . 2_645 ?
C6 K1 C12 100.63(8) . 2_645 ?
C6 K1 C8 49.04(8) . . ?
C6 K1 C11 120.92(8) . 2_645 ?
C6 K1 H36A 70.4(4) . 2_645 ?
C6 K1 H45A 125.8(2) . 2_645 ?
C12 K1 La1 37.60(6) 2_645 2_645 ?
C12 K1 H36A 57.7(3) 2_645 2_645 ?
C12 K1 H45A 109.2(4) 2_645 2_645 ?
C9 K1 La1 37.76(5) 2_645 2_645 ?
C9 K1 C10 26.42(8) 2_645 2_645 ?
C9 K1 C6 167.76(8) 2_645 . ?
C9 K1 C12 67.91(8) 2_645 2_645 ?
C9 K1 C8 131.83(8) 2_645 . ?
C9 K1 C11 49.65(8) 2_645 2_645 ?
C9 K1 H36A 105.0(4) 2_645 2_645 ?
C9 K1 H45A 64.30(16) 2_645 2_645 ?
C7 K1 La1 116.66(6) . 2_645 ?
C7 K1 C15 97.04(9) . 2_645 ?
C7 K1 C10 149.51(8) . 2_645 ?
C7 K1 C6 26.74(8) . . ?
C7 K1 C12 101.64(8) . 2_645 ?
C7 K1 C9 147.98(9) . 2_645 ?
C7 K1 C14 81.68(8) . 2_645 ?
C7 K1 C8 26.59(8) . . ?
C7 K1 C11 127.02(9) . 2_645 ?
C7 K1 C16 122.38(9) . 2_645 ?
C7 K1 H36A 92.7(4) . 2_645 ?
C7 K1 H45A 144.07(14) . 2_645 ?
C14 K1 La1 36.04(6) 2_645 2_645 ?
C14 K1 C10 72.22(8) 2_645 2_645 ?
C14 K1 C6 101.08(8) 2_645 . ?
C14 K1 C12 49.59(8) 2_645 2_645 ?
C14 K1 C9 68.48(8) 2_645 2_645 ?
C14 K1 C8 81.90(8) 2_645 . ?
C14 K1 C11 65.13(8) 2_645 2_645 ?
C14 K1 H36A 103.45(15) 2_645 2_645 ?
C14 K1 H45A 132.78(17) 2_645 2_645 ?
C8 K1 La1 116.95(6) . 2_645 ?
C8 K1 C12 119.07(8) . 2_645 ?
C8 K1 C11 143.73(8) . 2_645 ?
C8 K1 H36A 118.7(4) . 2_645 ?
C8 K1 H45A 131.7(5) . 2_645 ?
C11 K1 La1 36.09(5) 2_645 2_645 ?
C11 K1 C12 25.68(7) 2_645 2_645 ?
C11 K1 H36A 59.6(4) 2_645 2_645 ?
C11 K1 H45A 83.9(4) 2_645 2_645 ?
C16 K1 La1 36.13(6) 2_645 2_645 ?
C16 K1 C10 49.20(8) 2_645 2_645 ?
C16 K1 C6 148.28(8) 2_645 . ?
C16 K1 C12 73.70(8) 2_645 2_645 ?
C16 K1 C9 26.71(8) 2_645 2_645 ?
C16 K1 C14 51.04(8) 2_645 2_645 ?
C16 K1 C8 105.58(8) 2_645 . ?
C16 K1 C11 65.64(8) 2_645 2_645 ?
C16 K1 H36A 125.2(4) 2_645 2_645 ?
C16 K1 H45A 84.6(3) 2_645 2_645 ?
H36A K1 H45A 88.6 2_645 2_645 ?
C44 C45 K1 116.8(2) . 2_655 ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
K1 C45 H45A 32.6 2_655 . ?
K1 C45 H45B 127.6 2_655 . ?
K1 C45 H45C 77.3 2_655 . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?

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 C15 C14 C13 -50.7(4) . . . . ?
La1 C15 C14 K1 -108.23(7) . . . 2_655 ?
La1 C15 C16 C9 50.3(4) . . . . ?
La1 C15 C16 K1 108.46(8) . . . 2_655 ?
La1 C10 C9 Si4 138.08(19) . . . . ?
La1 C10 C9 C16 -46.6(3) . . . . ?
La1 C10 C9 K1 -103.97(7) . . . 2_655 ?
La1 C10 C11 C12 52.3(4) . . . . ?
La1 C10 C11 K1 103.91(7) . . . 2_655 ?
La1 C6 C7 C8 -53.1(4) . . . . ?
La1 C6 C7 K1 -136.61(9) . . . . ?
La1 C6 C5 C4 49.2(4) . . . . ?
La1 C12 C11 C10 -51.5(4) . . . . ?
La1 C12 C11 K1 -102.51(7) . . . 2_655 ?
La1 C12 C13 C14 47.3(4) . . . . ?
La1 C12 C13 K1 103.19(7) . . . 2_655 ?
La1 C9 C16 C15 -49.1(4) . . . . ?
La1 C9 C16 K1 -105.95(7) . . . 2_655 ?
La1 C7 C8 C1 -46.9(4) . . . . ?
La1 C7 C8 K1 -134.80(9) . . . . ?
La1 C14 C13 C12 -47.8(4) . . . . ?
La1 C14 C13 K1 -106.07(7) . . . 2_655 ?
La1 C4 C5 C6 -47.8(4) . . . . ?
La1 C4 C3 C2 51.6(4) . . . . ?
La1 C8 C1 Si1 143.91(18) . . . . ?
La1 C8 C1 C2 -45.0(3) . . . . ?
La1 C2 C1 Si1 -143.46(18) . . . . ?
La1 C2 C1 C8 45.5(3) . . . . ?
La1 C2 C3 C4 -52.6(4) . . . . ?
Si2 C4 C5 La1 -143.25(19) . . . . ?
Si2 C4 C5 C6 169.0(3) . . . . ?
Si2 C4 C3 La1 142.94(18) . . . . ?
Si2 C4 C3 C2 -165.4(3) . . . . ?
Si4 C9 C16 La1 -138.53(19) . . . . ?
Si4 C9 C16 C15 172.4(3) . . . . ?
Si4 C9 C16 K1 115.52(19) . . . 2_655 ?
Si4 C44 C45 K1 -39.5(3) . . . 2_655 ?
Si3 C12 C11 La1 -138.49(19) . . . . ?
Si3 C12 C11 C10 170.0(3) . . . . ?
Si3 C12 C11 K1 119.01(19) . . . 2_655 ?
Si3 C12 C13 La1 139.09(18) . . . . ?
Si3 C12 C13 C14 -173.6(3) . . . . ?
Si3 C12 C13 K1 -117.71(17) . . . 2_655 ?
C15 C14 C13 La1 50.0(4) . . . . ?
C15 C14 C13 C12 2.1(7) . . . . ?
C15 C14 C13 K1 -56.1(4) . . . 2_655 ?
C10 C9 C16 La1 46.2(3) . . . . ?
C10 C9 C16 C15 -2.9(6) . . . . ?
C10 C9 C16 K1 -59.8(3) . . . 2_655 ?
C6 C7 C8 La1 52.0(4) . . . . ?
C6 C7 C8 C1 5.1(7) . . . . ?
C6 C7 C8 K1 -82.8(4) . . . . ?
C12 Si3 C35 C36 56.2(3) . . . . ?
C12 Si3 C35 C37 -175.9(3) . . . . ?
C9 Si4 C44 C46 -77.1(3) . . . . ?
C9 Si4 C44 C45 50.0(3) . . . . ?
C9 C10 C11 La1 -52.1(4) . . . . ?
C9 C10 C11 C12 0.2(7) . . . . ?
C9 C10 C11 K1 51.8(4) . . . 2_655 ?
C7 C6 C5 La1 -51.6(4) . . . . ?
C7 C6 C5 C4 -2.4(7) . . . . ?
C7 C8 C1 La1 45.4(4) . . . . ?
C7 C8 C1 Si1 -170.7(3) . . . . ?
C7 C8 C1 C2 0.4(6) . . . . ?
C14 C15 C16 La1 -51.9(4) . . . . ?
C14 C15 C16 C9 -1.6(7) . . . . ?
C14 C15 C16 K1 56.6(4) . . . 2_655 ?
C11 C10 C9 La1 50.8(4) . . . . ?
C11 C10 C9 Si4 -171.1(3) . . . . ?
C11 C10 C9 C16 4.3(6) . . . . ?
C11 C10 C9 K1 -53.1(4) . . . 2_655 ?
C11 C12 C13 La1 -48.3(3) . . . . ?
C11 C12 C13 C14 -1.0(6) . . . . ?
C11 C12 C13 K1 54.9(3) . . . 2_655 ?
C5 C6 C7 La1 52.2(4) . . . . ?
C5 C6 C7 C8 -0.9(7) . . . . ?
C5 C6 C7 K1 -84.4(4) . . . . ?
C5 C4 C3 La1 -44.8(3) . . . . ?
C5 C4 C3 C2 6.8(6) . . . . ?
C13 C12 C11 La1 49.1(3) . . . . ?
C13 C12 C11 C10 -2.4(6) . . . . ?
C13 C12 C11 K1 -53.4(3) . . . 2_655 ?
C16 C15 C14 La1 52.0(4) . . . . ?
C16 C15 C14 C13 1.3(7) . . . . ?
C16 C15 C14 K1 -56.2(4) . . . 2_655 ?
C1 Si1 C23 C24 53.7(3) . . . . ?
C1 Si1 C23 C25 -179.4(3) . . . . ?
C1 C2 C3 La1 53.1(4) . . . . ?
C1 C2 C3 C4 0.5(7) . . . . ?
C3 C4 C5 La1 44.6(3) . . . . ?
C3 C4 C5 C6 -3.2(6) . . . . ?
C3 C2 C1 La1 -51.8(4) . . . . ?
C3 C2 C1 Si1 164.7(3) . . . . ?
C3 C2 C1 C8 -6.3(6) . . . . ?
C20 Si1 C1 La1 61.7(3) . . . . ?
C20 Si1 C1 C8 -32.7(3) . . . . ?
C20 Si1 C1 C2 154.8(2) . . . . ?
C20 Si1 C23 C24 175.8(3) . . . . ?
C20 Si1 C23 C25 -57.3(3) . . . . ?
C50 Si4 C9 La1 20.3(3) . . . . ?
C50 Si4 C9 C10 -69.9(3) . . . . ?
C50 Si4 C9 C16 114.1(3) . . . . ?
C50 Si4 C9 K1 -161.22(15) . . . 2_655 ?
C50 Si4 C44 C46 50.0(3) . . . . ?
C50 Si4 C44 C45 177.0(3) . . . . ?
C29 Si2 C4 La1 55.6(3) . . . . ?
C29 Si2 C4 C5 150.7(2) . . . . ?
C29 Si2 C4 C3 -35.8(3) . . . . ?
C44 Si4 C9 La1 144.4(2) . . . . ?
C44 Si4 C9 C10 54.2(3) . . . . ?
C44 Si4 C9 C16 -121.8(3) . . . . ?
C44 Si4 C9 K1 -37.12(19) . . . 2_655 ?
C32 Si2 C4 La1 -72.4(3) . . . . ?
C32 Si2 C4 C5 22.8(3) . . . . ?
C32 Si2 C4 C3 -163.8(2) . . . . ?
C26 Si2 C4 La1 172.2(2) . . . . ?
C26 Si2 C4 C5 -92.6(3) . . . . ?
C26 Si2 C4 C3 80.9(3) . . . . ?
C41 Si3 C12 La1 -65.3(3) . . . . ?
C41 Si3 C12 C11 28.2(3) . . . . ?
C41 Si3 C12 C13 -158.1(2) . . . . ?
C41 Si3 C12 K1 118.64(16) . . . 2_655 ?
C41 Si3 C35 C36 -64.8(3) . . . . ?
C41 Si3 C35 C37 63.1(4) . . . . ?
C35 Si3 C12 La1 172.2(2) . . . . ?
C35 Si3 C12 C11 -94.3(3) . . . . ?
C35 Si3 C12 C13 79.4(3) . . . . ?
C35 Si3 C12 K1 -3.8(2) . . . 2_655 ?
C38 Si3 C12 La1 54.6(3) . . . . ?
C38 Si3 C12 C11 148.1(2) . . . . ?
C38 Si3 C12 C13 -38.2(3) . . . . ?
C38 Si3 C12 K1 -121.44(16) . . . 2_655 ?
C38 Si3 C35 C36 178.4(3) . . . . ?
C38 Si3 C35 C37 -53.7(3) . . . . ?
C17 Si1 C1 La1 -58.5(3) . . . . ?
C17 Si1 C1 C8 -152.9(2) . . . . ?
C17 Si1 C1 C2 34.5(3) . . . . ?
C17 Si1 C23 C24 -68.5(3) . . . . ?
C17 Si1 C23 C25 58.3(3) . . . . ?
C47 Si4 C9 La1 -100.7(2) . . . . ?
C47 Si4 C9 C10 169.0(2) . . . . ?
C47 Si4 C9 C16 -7.0(3) . . . . ?
C47 Si4 C9 K1 77.75(17) . . . 2_655 ?
C47 Si4 C44 C46 167.0(3) . . . . ?
C47 Si4 C44 C45 -66.0(3) . . . . ?
C46 C44 C45 K1 91.9(3) . . . 2_655 ?
C23 Si1 C1 La1 179.4(2) . . . . ?
C23 Si1 C1 C8 85.0(3) . . . . ?
C23 Si1 C1 C2 -87.6(3) . . . . ?
K1 C15 C14 La1 108.23(7) 2_655 . . . ?
K1 C15 C14 C13 57.5(4) 2_655 . . . ?
K1 C15 C16 La1 -108.46(8) 2_655 . . . ?
K1 C15 C16 C9 -58.2(4) 2_655 . . . ?
K1 C10 C9 La1 103.97(7) 2_655 . . . ?
K1 C10 C9 Si4 -117.94(19) 2_655 . . . ?
K1 C10 C9 C16 57.4(3) 2_655 . . . ?
K1 C10 C11 La1 -103.91(7) 2_655 . . . ?
K1 C10 C11 C12 -51.6(4) 2_655 . . . ?
K1 C6 C7 La1 136.61(9) . . . . ?
K1 C6 C7 C8 83.5(4) . . . . ?
K1 C6 C5 La1 -121.39(12) . . . . ?
K1 C6 C5 C4 -72.2(4) . . . . ?
K1 C12 C11 La1 102.51(7) 2_655 . . . ?
K1 C12 C11 C10 51.0(4) 2_655 . . . ?
K1 C12 C13 La1 -103.19(7) 2_655 . . . ?
K1 C12 C13 C14 -55.9(4) 2_655 . . . ?
K1 C9 C16 La1 105.95(7) 2_655 . . . ?
K1 C9 C16 C15 56.9(4) 2_655 . . . ?
K1 C7 C8 La1 134.80(9) . . . . ?
K1 C7 C8 C1 87.9(4) . . . . ?
K1 C14 C13 La1 106.07(7) 2_655 . . . ?
K1 C14 C13 C12 58.2(4) 2_655 . . . ?
K1 C8 C1 La1 116.52(12) . . . . ?
K1 C8 C1 Si1 -99.57(19) . . . . ?
K1 C8 C1 C2 71.5(4) . . . . ?

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

data_ah146_toluol
_database_code_depnum_ccdc_archive 'CCDC 2282880'
loop_
_audit_author_name
_audit_author_address
'Luca Muenzfeld'
;Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2023-07-19 deposited with the CCDC.	2023-12-06 downloaded from the CCDC.
;
_audit_creation_date             2022-05-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
roesky@kit.edu
adrian.hauser@kit.edu
luca.muenzfeld@kit.edu
_publ_section_exptl              
;
Any special experimental details
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H96 K Pr Si4'
_chemical_formula_sum            'C52 H96 K Pr Si4'
_chemical_formula_weight         1013.65
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pr Pr -0.2180 2.8214 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.9574(4)
_cell_length_b                   17.5114(4)
_cell_length_c                   21.5769(5)
_cell_angle_alpha                90
_cell_angle_beta                 97.154(2)
_cell_angle_gamma                90
_cell_volume                     5607.5(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    46500
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.53
_cell_measurement_theta_min      1.57
_shelx_estimated_absorpt_T_max   0.849
_shelx_estimated_absorpt_T_min   0.784
_exptl_absorpt_coefficient_mu    1.059
_exptl_absorpt_correction_T_max  0.8811
_exptl_absorpt_correction_T_min  0.5137
_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, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2168
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 3 -1 0.0400
2 -3 1 0.1200
-5 -5 -6 0.0560
4 4 1 0.1170
1 1 -5 0.1110
-1 -1 7 0.1300
2 -2 -3 0.1200
-1 1 1 0.0740
-3 -3 4 0.1180
2 2 -3 0.1190

_exptl_crystal_size_max          0.241
_exptl_crystal_size_mid          0.192
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_unetI/netI     0.0511
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            60046
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.541
_diffrn_reflns_theta_min         1.569
_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 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
 246 frames, detector distance = 100 mm
;
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.000
_diffrn_source_voltage           50
_reflns_d_resolution_high        0.721
_reflns_d_resolution_low         12.977
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_limit_h_max              20
_reflns_limit_h_min              -20
_reflns_limit_k_max              24
_reflns_limit_k_min              -24
_reflns_limit_l_max              25
_reflns_limit_l_min              -29
_reflns_number_gt                11333
_reflns_number_total             15602
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection       
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_data_reduction        
;
X-Area Integrate 1.73.1.0 (STOE, 2018)
X-Area LANA 1.73.2.0 (STOE, 2018)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.731
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     558
_refine_ls_number_reflns         15602
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0393
_refine_ls_restrained_S_all      1.065
_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)+(0.0212P)²+7.9684P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0684
_refine_ls_wR_factor_ref         0.0792
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C47(H47), C41(H41), C23(H23), C32(H32), C17(H17), C26(H26), C20(H20),
 C44(H44), C50(H50), C35(H35), C38(H38), C29(H29)
1.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C14(H14), C7(H7), C13(H13), C8(H8), C4(H4), C3(H3), C11(H11),
 C15(H15), C16(H16), C10(H10), C2(H2)
1.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C52(H52A,H52B,H52C), C45(H45A,H45B,H45C), C28(H28A,H28B,
 H28C), C18(H18A,H18B,H18C), C42(H42A,H42B,H42C), C25(H25A,H25B,H25C), C46(H46A,
 H46B,H46C), C24(H24A,H24B,H24C), C34(H34A,H34B,H34C), C51(H51A,H51B,H51C),
 C49(H49A,H49B,H49C), C33(H33A,H33B,H33C), C36(H36A,H36B,H36C), C43(H43A,H43B,
 H43C), C31(H31A,H31B,H31C), C40(H40A,H40B,H40C), C22(H22A,H22B,H22C), C27(H27A,
 H27B,H27C), C39(H39A,H39B,H39C), C30(H30A,H30B,H30C), C21(H21A,H21B,H21C),
 C37(H37A,H37B,H37C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pr1 Pr 0.31420(2) 0.49140(2) 0.73405(2) 0.01646(4) Uani 1 1 d . . . . .
K1 K 0.26722(5) 0.21166(4) 0.67391(3) 0.03089(15) Uani 1 1 d . . . . .
Si2 Si 0.53531(5) 0.32163(4) 0.78895(4) 0.01821(15) Uani 1 1 d . . . . .
Si1 Si 0.27602(5) 0.46485(4) 0.52612(3) 0.02035(15) Uani 1 1 d . . . . .
Si4 Si 0.11993(5) 0.49332(4) 0.87487(3) 0.01816(14) Uani 1 1 d . . . . .
Si3 Si 0.52418(5) 0.65609(4) 0.80610(4) 0.01889(15) Uani 1 1 d . . . . .
C5 C 0.34829(18) 0.34049(14) 0.76715(12) 0.0187(5) Uani 1 1 d . . . . .
H5 H 0.359828 0.314119 0.805794 0.022 Uiso 1 1 calc R U . . .
C14 C 0.18945(18) 0.60710(15) 0.71507(13) 0.0196(5) Uani 1 1 d . . . . .
H14 H 0.142135 0.614041 0.681870 0.024 Uiso 1 1 calc R U . . .
C6 C 0.42977(18) 0.36296(15) 0.74408(12) 0.0184(5) Uani 1 1 d . . . . .
C7 C 0.44371(18) 0.40408(15) 0.68929(12) 0.0191(5) Uani 1 1 d . . . . .
H7 H 0.505687 0.415297 0.688419 0.023 Uiso 1 1 calc R U . . .
C13 C 0.16106(18) 0.56499(15) 0.76474(12) 0.0193(5) Uani 1 1 d . . . . .
H13 H 0.098987 0.552102 0.756945 0.023 Uiso 1 1 calc R U . . .
C8 C 0.39001(18) 0.43283(15) 0.63566(12) 0.0195(5) Uani 1 1 d . . . . .
H8 H 0.426132 0.456943 0.608152 0.023 Uiso 1 1 calc R U . . .
C12 C 0.20139(18) 0.53664(15) 0.82380(12) 0.0174(5) Uani 1 1 d . . . . .
C4 C 0.25524(18) 0.34728(14) 0.74746(13) 0.0192(5) Uani 1 1 d . . . . .
H4 H 0.219746 0.327702 0.777415 0.023 Uiso 1 1 calc R U . . .
C9 C 0.40513(18) 0.61893(14) 0.79021(13) 0.0184(5) Uani 1 1 d . . . . .
C3 C 0.20176(18) 0.37627(15) 0.69373(13) 0.0196(5) Uani 1 1 d . . . . .
H3 H 0.139076 0.370918 0.696114 0.024 Uiso 1 1 calc R U . . .
C1 C 0.29673(18) 0.43574(15) 0.61130(12) 0.0187(5) Uani 1 1 d . . . . .
C11 C 0.29225(18) 0.54071(15) 0.85255(12) 0.0188(5) Uani 1 1 d . . . . .
H11 H 0.300096 0.514081 0.891204 0.023 Uiso 1 1 calc R U . . .
C15 C 0.27023(19) 0.64148(15) 0.70221(12) 0.0197(5) Uani 1 1 d . . . . .
H15 H 0.263771 0.667300 0.663190 0.024 Uiso 1 1 calc R U . . .
C16 C 0.35824(18) 0.64654(15) 0.73364(13) 0.0193(5) Uani 1 1 d . . . . .
H16 H 0.396147 0.676306 0.710929 0.023 Uiso 1 1 calc R U . . .
C47 C 0.1280(2) 0.54624(16) 0.95243(13) 0.0244(6) Uani 1 1 d . . . . .
H47 H 0.073869 0.530642 0.972255 0.029 Uiso 1 1 calc R U . . .
C10 C 0.37468(18) 0.57395(15) 0.83901(13) 0.0198(5) Uani 1 1 d . . . . .
H10 H 0.422515 0.563394 0.871113 0.024 Uiso 1 1 calc R U . . .
C41 C 0.59541(19) 0.58962(17) 0.86181(13) 0.0242(6) Uani 1 1 d . . . . .
H41 H 0.573612 0.536724 0.850955 0.029 Uiso 1 1 calc R U . . .
C2 C 0.21932(19) 0.41100(15) 0.63786(13) 0.0204(5) Uani 1 1 d . . . . .
H2 H 0.165424 0.420438 0.610721 0.024 Uiso 1 1 calc R U . . .
C23 C 0.2972(2) 0.37652(17) 0.47839(14) 0.0285(6) Uani 1 1 d . . . . .
H23 H 0.284258 0.390993 0.433337 0.034 Uiso 1 1 calc R U . . .
C32 C 0.5262(2) 0.30496(17) 0.87515(13) 0.0262(6) Uani 1 1 d . . . . .
H32 H 0.589421 0.294102 0.894084 0.031 Uiso 1 1 calc R U . . .
C17 C 0.3605(2) 0.54132(17) 0.50870(13) 0.0251(6) Uani 1 1 d . . . . .
H17 H 0.421478 0.517827 0.518800 0.030 Uiso 1 1 calc R U . . .
C26 C 0.63709(19) 0.38701(16) 0.78637(13) 0.0235(6) Uani 1 1 d . . . . .
H26 H 0.614191 0.440436 0.788810 0.028 Uiso 1 1 calc R U . . .
C20 C 0.15381(19) 0.49311(18) 0.50194(13) 0.0276(6) Uani 1 1 d . . . . .
H20 H 0.116509 0.453200 0.519708 0.033 Uiso 1 1 calc R U . . .
C44 C 0.00042(17) 0.51050(17) 0.83472(13) 0.0232(5) Uani 1 1 d . . . . .
H44 H 0.001785 0.561265 0.813635 0.028 Uiso 1 1 calc R U . . .
C50 C 0.1346(2) 0.38655(16) 0.88917(14) 0.0251(6) Uani 1 1 d . . . . .
H50 H 0.114818 0.361312 0.848175 0.030 Uiso 1 1 calc R U . . .
C19 C 0.3605(2) 0.61285(17) 0.54942(15) 0.0329(7) Uani 1 1 d . . . . .
H19A H 0.409450 0.646844 0.540645 0.049 Uiso 1 1 calc R U . . .
H19B H 0.369398 0.598140 0.593576 0.049 Uiso 1 1 calc R U . . .
H19C H 0.302719 0.639397 0.540107 0.049 Uiso 1 1 calc R U . . .
C35 C 0.5189(2) 0.75674(17) 0.83862(16) 0.0311(7) Uani 1 1 d . . . . .
H35 H 0.482484 0.787116 0.805248 0.037 Uiso 1 1 calc R U . . .
C52 C 0.2311(2) 0.35825(18) 0.90967(15) 0.0319(7) Uani 1 1 d . . . . .
H52A H 0.250982 0.375849 0.952274 0.048 Uiso 1 1 calc R U . . .
H52B H 0.271497 0.378555 0.881264 0.048 Uiso 1 1 calc R U . . .
H52C H 0.232184 0.302316 0.908552 0.048 Uiso 1 1 calc R U . . .
C38 C 0.5836(2) 0.66338(16) 0.73277(14) 0.0250(6) Uani 1 1 d . . . . .
H38 H 0.648726 0.671003 0.748405 0.030 Uiso 1 1 calc R U . . .
C45 C -0.0722(2) 0.5168(2) 0.87907(16) 0.0373(8) Uani 1 1 d . . . . .
H45A H -0.130566 0.528004 0.854823 0.056 Uiso 1 1 calc R U . . .
H45B H -0.056299 0.557968 0.909195 0.056 Uiso 1 1 calc R U . . .
H45C H -0.076024 0.468432 0.901438 0.056 Uiso 1 1 calc R U . . .
C28 C 0.6857(2) 0.38363(19) 0.72769(15) 0.0315(7) Uani 1 1 d . . . . .
H28A H 0.728714 0.425921 0.728490 0.047 Uiso 1 1 calc R U . . .
H28B H 0.641373 0.387813 0.690363 0.047 Uiso 1 1 calc R U . . .
H28C H 0.717921 0.334997 0.726829 0.047 Uiso 1 1 calc R U . . .
C29 C 0.5537(2) 0.22484(16) 0.75242(15) 0.0292(7) Uani 1 1 d . . . . .
H29 H 0.499925 0.193174 0.758775 0.035 Uiso 1 1 calc R U . . .
C18 C 0.3525(3) 0.5641(2) 0.43929(15) 0.0398(8) Uani 1 1 d . . . . .
H18A H 0.294552 0.589544 0.427305 0.060 Uiso 1 1 calc R U . . .
H18B H 0.356139 0.518252 0.413675 0.060 Uiso 1 1 calc R U . . .
H18C H 0.401664 0.598976 0.432721 0.060 Uiso 1 1 calc R U . . .
C42 C 0.5863(2) 0.6005(2) 0.93170(14) 0.0334(7) Uani 1 1 d . . . . .
H42A H 0.614856 0.648762 0.946291 0.050 Uiso 1 1 calc R U . . .
H42B H 0.616009 0.558102 0.955700 0.050 Uiso 1 1 calc R U . . .
H42C H 0.522408 0.601729 0.937494 0.050 Uiso 1 1 calc R U . . .
C25 C 0.2326(3) 0.31140(18) 0.48978(17) 0.0393(8) Uani 1 1 d . . . . .
H25A H 0.241511 0.268588 0.461959 0.059 Uiso 1 1 calc R U . . .
H25B H 0.170237 0.329527 0.481334 0.059 Uiso 1 1 calc R U . . .
H25C H 0.244613 0.294504 0.533318 0.059 Uiso 1 1 calc R U . . .
C46 C -0.0299(2) 0.45243(18) 0.78261(16) 0.0345(7) Uani 1 1 d . . . . .
H46A H -0.041626 0.403004 0.801330 0.052 Uiso 1 1 calc R U . . .
H46B H 0.017614 0.446597 0.755561 0.052 Uiso 1 1 calc R U . . .
H46C H -0.085109 0.470780 0.757816 0.052 Uiso 1 1 calc R U . . .
C24 C 0.3947(2) 0.3486(2) 0.48915(17) 0.0401(8) Uani 1 1 d . . . . .
H24A H 0.410342 0.334846 0.533183 0.060 Uiso 1 1 calc R U . . .
H24B H 0.434922 0.389377 0.478239 0.060 Uiso 1 1 calc R U . . .
H24C H 0.401524 0.303846 0.462914 0.060 Uiso 1 1 calc R U . . .
C34 C 0.4715(2) 0.23595(19) 0.89386(16) 0.0359(8) Uani 1 1 d . . . . .
H34A H 0.481671 0.229357 0.939291 0.054 Uiso 1 1 calc R U . . .
H34B H 0.490841 0.189817 0.873513 0.054 Uiso 1 1 calc R U . . .
H34C H 0.407282 0.244805 0.880659 0.054 Uiso 1 1 calc R U . . .
C51 C 0.0712(2) 0.35623(18) 0.93485(17) 0.0380(8) Uani 1 1 d . . . . .
H51A H 0.081016 0.301299 0.941181 0.057 Uiso 1 1 calc R U . . .
H51B H 0.008447 0.365355 0.917393 0.057 Uiso 1 1 calc R U . . .
H51C H 0.083925 0.382782 0.974956 0.057 Uiso 1 1 calc R U . . .
C49 C 0.2097(2) 0.5286(2) 1.00031(15) 0.0415(9) Uani 1 1 d . . . . .
H49A H 0.212425 0.473541 1.008564 0.062 Uiso 1 1 calc R U . . .
H49B H 0.204115 0.556054 1.039214 0.062 Uiso 1 1 calc R U . . .
H49C H 0.264812 0.544824 0.983832 0.062 Uiso 1 1 calc R U . . .
C33 C 0.5000(2) 0.3778(2) 0.90855(15) 0.0370(8) Uani 1 1 d . . . . .
H33A H 0.437165 0.390882 0.893928 0.055 Uiso 1 1 calc R U . . .
H33B H 0.539273 0.419946 0.899247 0.055 Uiso 1 1 calc R U . . .
H33C H 0.506709 0.368901 0.953734 0.055 Uiso 1 1 calc R U . . .
C36 C 0.4706(2) 0.7649(2) 0.89678(16) 0.0385(8) Uani 1 1 d . . . . .
H36A H 0.510724 0.747960 0.933614 0.058 Uiso 1 1 calc R U . . .
H36B H 0.416023 0.733379 0.892000 0.058 Uiso 1 1 calc R U . . .
H36C H 0.454191 0.818453 0.901977 0.058 Uiso 1 1 calc R U . . .
C43 C 0.6957(2) 0.5904(2) 0.85412(17) 0.0412(9) Uani 1 1 d . . . . .
H43A H 0.703538 0.575394 0.811364 0.062 Uiso 1 1 calc R U . . .
H43B H 0.727961 0.554371 0.883670 0.062 Uiso 1 1 calc R U . . .
H43C H 0.719922 0.641901 0.862383 0.062 Uiso 1 1 calc R U . . .
C31 C 0.5562(3) 0.22805(19) 0.68172(16) 0.0413(9) Uani 1 1 d . . . . .
H31A H 0.501201 0.252543 0.661614 0.062 Uiso 1 1 calc R U . . .
H31B H 0.560248 0.176090 0.665438 0.062 Uiso 1 1 calc R U . . .
H31C H 0.608831 0.257578 0.672887 0.062 Uiso 1 1 calc R U . . .
C40 C 0.5796(3) 0.58868(18) 0.69558(16) 0.0365(8) Uani 1 1 d . . . . .
H40A H 0.517630 0.579554 0.676396 0.055 Uiso 1 1 calc R U . . .
H40B H 0.599289 0.546315 0.723677 0.055 Uiso 1 1 calc R U . . .
H40C H 0.619343 0.592397 0.662862 0.055 Uiso 1 1 calc R U . . .
C22 C 0.1265(2) 0.5692(2) 0.52881(17) 0.0421(9) Uani 1 1 d . . . . .
H22A H 0.155964 0.611151 0.509119 0.063 Uiso 1 1 calc R U . . .
H22B H 0.145147 0.569995 0.573988 0.063 Uiso 1 1 calc R U . . .
H22C H 0.060992 0.575256 0.520545 0.063 Uiso 1 1 calc R U . . .
C27 C 0.7102(2) 0.3769(2) 0.84290(16) 0.0400(8) Uani 1 1 d . . . . .
H27A H 0.730942 0.323734 0.844881 0.060 Uiso 1 1 calc R U . . .
H27B H 0.684875 0.389615 0.881379 0.060 Uiso 1 1 calc R U . . .
H27C H 0.761052 0.410763 0.838345 0.060 Uiso 1 1 calc R U . . .
C39 C 0.5583(3) 0.73030(19) 0.68781(17) 0.0408(9) Uani 1 1 d . . . . .
H39A H 0.601708 0.733374 0.657396 0.061 Uiso 1 1 calc R U . . .
H39B H 0.559509 0.778063 0.711574 0.061 Uiso 1 1 calc R U . . .
H39C H 0.497729 0.722119 0.665819 0.061 Uiso 1 1 calc R U . . .
C30 C 0.6358(3) 0.1814(2) 0.78414(19) 0.0455(9) Uani 1 1 d . . . . .
H30A H 0.691011 0.207535 0.775784 0.068 Uiso 1 1 calc R U . . .
H30B H 0.635547 0.129273 0.767619 0.068 Uiso 1 1 calc R U . . .
H30C H 0.633429 0.179657 0.829298 0.068 Uiso 1 1 calc R U . . .
C21 C 0.1252(2) 0.4922(2) 0.43080(14) 0.0408(8) Uani 1 1 d . . . . .
H21A H 0.060942 0.504620 0.422076 0.061 Uiso 1 1 calc R U . . .
H21B H 0.135987 0.441396 0.414279 0.061 Uiso 1 1 calc R U . . .
H21C H 0.160385 0.530150 0.410829 0.061 Uiso 1 1 calc R U . . .
C48 C 0.1213(3) 0.6328(2) 0.94396(19) 0.0439(9) Uani 1 1 d . . . . .
C37 C 0.6115(3) 0.7963(2) 0.8497(2) 0.0595(12) Uani 1 1 d . . . . .
H37A H 0.603494 0.849959 0.860527 0.089 Uiso 1 1 calc R U . . .
H37B H 0.640841 0.793209 0.811598 0.089 Uiso 1 1 calc R U . . .
H37C H 0.649165 0.770740 0.883981 0.089 Uiso 1 1 calc R U . . .
H48A H 0.180(3) 0.654(2) 0.9340(18) 0.053(12) Uiso 1 1 d . . . . .
H48B H 0.109(2) 0.6604(18) 0.9822(16) 0.029(9) Uiso 1 1 d . . . . .
H48C H 0.070(3) 0.642(2) 0.916(2) 0.053(13) Uiso 1 1 d . . . . .


_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
Pr1 K1 4.5723(7) 2_556 ?
Pr1 C5 2.768(3) . ?
Pr1 C14 2.750(3) . ?
Pr1 C6 2.828(3) . ?
Pr1 C7 2.737(3) . ?
Pr1 C13 2.779(3) . ?
Pr1 C8 2.728(3) . ?
Pr1 C12 2.835(3) . ?
Pr1 C4 2.701(2) . ?
Pr1 C9 2.810(3) . ?
Pr1 C3 2.699(3) . ?
Pr1 C1 2.804(3) . ?
Pr1 C11 2.757(3) . ?
Pr1 C15 2.775(3) . ?
Pr1 C16 2.796(3) . ?
Pr1 C10 2.743(3) . ?
Pr1 C2 2.751(3) . ?
K1 C5 3.162(3) . ?
K1 C14 3.020(3) 2_546 ?
K1 C13 3.024(3) 2_546 ?
K1 C12 3.100(3) 2_546 ?
K1 C4 2.874(3) . ?
K1 C9 3.222(3) 2_546 ?
K1 C3 3.091(3) . ?
K1 C11 3.155(3) 2_546 ?
K1 C15 3.056(3) 2_546 ?
K1 C16 3.120(3) 2_546 ?
K1 C10 3.202(3) 2_546 ?
K1 C48 3.495(4) 2_546 ?
Si2 C6 1.890(3) . ?
Si2 C32 1.904(3) . ?
Si2 C26 1.911(3) . ?
Si2 C29 1.904(3) . ?
Si1 C1 1.895(3) . ?
Si1 C23 1.907(3) . ?
Si1 C17 1.910(3) . ?
Si1 C20 1.903(3) . ?
Si4 C12 1.900(3) . ?
Si4 C47 1.904(3) . ?
Si4 C44 1.911(3) . ?
Si4 C50 1.903(3) . ?
Si3 C9 1.887(3) . ?
Si3 C41 1.902(3) . ?
Si3 C35 1.902(3) . ?
Si3 C38 1.913(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.428(4) . ?
C5 C4 1.409(4) . ?
C14 H14 0.9500 . ?
C14 C13 1.409(4) . ?
C14 C15 1.408(4) . ?
C6 C7 1.422(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.416(4) . ?
C13 H13 0.9500 . ?
C13 C12 1.429(4) . ?
C8 H8 0.9500 . ?
C8 C1 1.429(4) . ?
C12 C11 1.424(4) . ?
C4 H4 0.9500 . ?
C4 C3 1.418(4) . ?
C9 C16 1.415(4) . ?
C9 C10 1.434(4) . ?
C3 H3 0.9500 . ?
C3 C2 1.404(4) . ?
C1 C2 1.422(4) . ?
C11 H11 0.9500 . ?
C11 C10 1.426(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.406(4) . ?
C16 H16 0.9500 . ?
C47 H47 1.0000 . ?
C47 C49 1.530(4) . ?
C47 C48 1.529(5) . ?
C10 H10 0.9500 . ?
C41 H41 1.0000 . ?
C41 C42 1.543(4) . ?
C41 C43 1.530(4) . ?
C2 H2 0.9500 . ?
C23 H23 1.0000 . ?
C23 C25 1.535(4) . ?
C23 C24 1.528(5) . ?
C32 H32 1.0000 . ?
C32 C34 1.541(4) . ?
C32 C33 1.540(4) . ?
C17 H17 1.0000 . ?
C17 C19 1.530(4) . ?
C17 C18 1.540(4) . ?
C26 H26 1.0000 . ?
C26 C28 1.537(4) . ?
C26 C27 1.543(4) . ?
C20 H20 1.0000 . ?
C20 C22 1.529(4) . ?
C20 C21 1.541(4) . ?
C44 H44 1.0000 . ?
C44 C45 1.538(4) . ?
C44 C46 1.542(4) . ?
C50 H50 1.0000 . ?
C50 C52 1.538(4) . ?
C50 C51 1.544(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C35 H35 1.0000 . ?
C35 C36 1.530(5) . ?
C35 C37 1.541(5) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C38 H38 1.0000 . ?
C38 C40 1.532(4) . ?
C38 C39 1.538(4) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29 1.0000 . ?
C29 C31 1.532(5) . ?
C29 C30 1.532(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25 H25C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C48 H48A 1.00(4) . ?
C48 H48B 0.99(3) . ?
C48 H48C 0.93(4) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?

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
C5 Pr1 K1 138.05(5) . 2_556 ?
C5 Pr1 C6 29.54(8) . . ?
C5 Pr1 C13 120.80(8) . . ?
C5 Pr1 C12 101.35(7) . . ?
C5 Pr1 C9 125.72(8) . . ?
C5 Pr1 C1 84.51(8) . . ?
C5 Pr1 C15 176.81(8) . . ?
C5 Pr1 C16 153.20(8) . . ?
C14 Pr1 K1 39.71(6) . 2_556 ?
C14 Pr1 C5 147.29(8) . . ?
C14 Pr1 C6 173.73(8) . . ?
C14 Pr1 C13 29.53(8) . . ?
C14 Pr1 C12 56.32(8) . . ?
C14 Pr1 C9 76.21(8) . . ?
C14 Pr1 C1 97.69(8) . . ?
C14 Pr1 C11 75.54(8) . . ?
C14 Pr1 C15 29.53(8) . . ?
C14 Pr1 C16 55.90(8) . . ?
C14 Pr1 C2 89.31(8) . . ?
C6 Pr1 K1 146.19(5) . 2_556 ?
C6 Pr1 C12 125.45(7) . . ?
C7 Pr1 K1 149.67(6) . 2_556 ?
C7 Pr1 C5 56.08(8) . . ?
C7 Pr1 C14 148.87(8) . . ?
C7 Pr1 C6 29.54(8) . . ?
C7 Pr1 C13 169.68(8) . . ?
C7 Pr1 C12 154.79(8) . . ?
C7 Pr1 C9 105.69(8) . . ?
C7 Pr1 C1 57.26(8) . . ?
C7 Pr1 C11 132.34(8) . . ?
C7 Pr1 C15 126.74(8) . . ?
C7 Pr1 C16 111.37(8) . . ?
C7 Pr1 C10 114.24(8) . . ?
C7 Pr1 C2 76.66(8) . . ?
C13 Pr1 K1 39.94(6) . 2_556 ?
C13 Pr1 C6 149.82(8) . . ?
C13 Pr1 C12 29.47(7) . . ?
C13 Pr1 C9 84.13(8) . . ?
C13 Pr1 C1 113.81(8) . . ?
C13 Pr1 C16 75.62(8) . . ?
C8 Pr1 K1 144.49(6) . 2_556 ?
C8 Pr1 C5 76.16(8) . . ?
C8 Pr1 C14 120.07(8) . . ?
C8 Pr1 C6 56.73(8) . . ?
C8 Pr1 C7 30.04(8) . . ?
C8 Pr1 C13 142.60(8) . . ?
C8 Pr1 C12 167.64(8) . . ?
C8 Pr1 C9 114.12(8) . . ?
C8 Pr1 C1 29.91(8) . . ?
C8 Pr1 C11 161.52(8) . . ?
C8 Pr1 C15 105.79(8) . . ?
C8 Pr1 C16 104.00(8) . . ?
C8 Pr1 C10 135.57(8) . . ?
C8 Pr1 C2 56.36(8) . . ?
C12 Pr1 K1 41.78(5) . 2_556 ?
C4 Pr1 K1 129.31(6) . 2_556 ?
C4 Pr1 C5 29.82(8) . . ?
C4 Pr1 C14 118.67(8) . . ?
C4 Pr1 C6 56.86(8) . . ?
C4 Pr1 C7 76.74(8) . . ?
C4 Pr1 C13 96.78(8) . . ?
C4 Pr1 C8 84.55(8) . . ?
C4 Pr1 C12 87.59(8) . . ?
C4 Pr1 C9 147.51(8) . . ?
C4 Pr1 C1 77.47(8) . . ?
C4 Pr1 C11 96.61(8) . . ?
C4 Pr1 C15 147.26(8) . . ?
C4 Pr1 C16 171.33(8) . . ?
C4 Pr1 C10 118.84(8) . . ?
C4 Pr1 C2 57.18(8) . . ?
C9 Pr1 K1 44.19(5) . 2_556 ?
C9 Pr1 C6 109.92(8) . . ?
C9 Pr1 C12 77.33(7) . . ?
C3 Pr1 K1 125.53(6) . 2_556 ?
C3 Pr1 C5 57.14(8) . . ?
C3 Pr1 C14 96.79(8) . . ?
C3 Pr1 C6 77.35(8) . . ?
C3 Pr1 C7 84.78(8) . . ?
C3 Pr1 C13 85.65(8) . . ?
C3 Pr1 C8 76.77(8) . . ?
C3 Pr1 C12 91.66(8) . . ?
C3 Pr1 C4 30.45(8) . . ?
C3 Pr1 C9 168.92(8) . . ?
C3 Pr1 C1 56.97(8) . . ?
C3 Pr1 C11 113.05(8) . . ?
C3 Pr1 C15 120.58(8) . . ?
C3 Pr1 C16 149.59(8) . . ?
C3 Pr1 C10 141.98(8) . . ?
C3 Pr1 C2 29.83(8) . . ?
C1 Pr1 K1 134.83(5) . 2_556 ?
C1 Pr1 C6 77.29(8) . . ?
C1 Pr1 C12 138.50(8) . . ?
C1 Pr1 C9 131.83(8) . . ?
C11 Pr1 K1 42.61(6) . 2_556 ?
C11 Pr1 C5 95.69(8) . . ?
C11 Pr1 C6 108.69(8) . . ?
C11 Pr1 C13 55.73(8) . . ?
C11 Pr1 C12 29.45(8) . . ?
C11 Pr1 C9 57.20(8) . . ?
C11 Pr1 C1 167.74(8) . . ?
C11 Pr1 C15 83.16(8) . . ?
C11 Pr1 C16 75.75(8) . . ?
C15 Pr1 K1 40.60(5) . 2_556 ?
C15 Pr1 C6 153.62(8) . . ?
C15 Pr1 C13 56.14(8) . . ?
C15 Pr1 C12 76.20(7) . . ?
C15 Pr1 C9 56.01(8) . . ?
C15 Pr1 C1 95.98(8) . . ?
C15 Pr1 C16 29.25(8) . . ?
C16 Pr1 K1 42.03(5) . 2_556 ?
C16 Pr1 C6 129.12(8) . . ?
C16 Pr1 C12 83.75(7) . . ?
C16 Pr1 C9 29.24(8) . . ?
C16 Pr1 C1 109.22(8) . . ?
C10 Pr1 K1 43.55(6) . 2_556 ?
C10 Pr1 C5 105.00(8) . . ?
C10 Pr1 C14 83.26(8) . . ?
C10 Pr1 C6 102.73(8) . . ?
C10 Pr1 C13 75.86(8) . . ?
C10 Pr1 C12 56.77(8) . . ?
C10 Pr1 C9 29.90(7) . . ?
C10 Pr1 C1 160.97(8) . . ?
C10 Pr1 C11 30.05(8) . . ?
C10 Pr1 C15 75.46(8) . . ?
C10 Pr1 C16 55.73(8) . . ?
C10 Pr1 C2 168.07(8) . . ?
C2 Pr1 K1 128.24(6) . 2_556 ?
C2 Pr1 C5 76.54(8) . . ?
C2 Pr1 C6 84.48(8) . . ?
C2 Pr1 C13 93.10(8) . . ?
C2 Pr1 C12 111.30(8) . . ?
C2 Pr1 C9 155.30(8) . . ?
C2 Pr1 C1 29.64(8) . . ?
C2 Pr1 C11 138.60(8) . . ?
C2 Pr1 C15 102.35(8) . . ?
C2 Pr1 C16 126.47(8) . . ?
C5 K1 C9 117.49(7) . 2_546 ?
C5 K1 C10 142.21(7) . 2_546 ?
C5 K1 C48 124.39(10) . 2_546 ?
C14 K1 C5 84.29(7) 2_546 . ?
C14 K1 C13 26.97(7) 2_546 2_546 ?
C14 K1 C12 51.02(7) 2_546 2_546 ?
C14 K1 C9 66.61(7) 2_546 2_546 ?
C14 K1 C3 119.73(7) 2_546 . ?
C14 K1 C11 66.18(7) 2_546 2_546 ?
C14 K1 C15 26.79(7) 2_546 2_546 ?
C14 K1 C16 50.07(7) 2_546 2_546 ?
C14 K1 C10 71.76(7) 2_546 2_546 ?
C14 K1 C48 105.25(8) 2_546 2_546 ?
C13 K1 C5 103.91(7) 2_546 . ?
C13 K1 C12 26.96(7) 2_546 2_546 ?
C13 K1 C9 73.60(7) 2_546 2_546 ?
C13 K1 C3 146.37(8) 2_546 . ?
C13 K1 C11 49.46(7) 2_546 2_546 ?
C13 K1 C15 50.91(7) 2_546 2_546 ?
C13 K1 C16 67.58(7) 2_546 2_546 ?
C13 K1 C10 66.02(7) 2_546 2_546 ?
C13 K1 C48 78.91(8) 2_546 2_546 ?
C12 K1 C5 130.53(7) 2_546 . ?
C12 K1 C9 67.79(7) 2_546 2_546 ?
C12 K1 C11 26.29(7) 2_546 2_546 ?
C12 K1 C16 74.36(7) 2_546 2_546 ?
C12 K1 C10 49.77(7) 2_546 2_546 ?
C12 K1 C48 62.35(8) 2_546 2_546 ?
C4 K1 C5 26.44(7) . . ?
C4 K1 C14 94.87(8) . 2_546 ?
C4 K1 C13 120.21(8) . 2_546 ?
C4 K1 C12 145.88(8) . 2_546 ?
C4 K1 C9 100.19(7) . 2_546 ?
C4 K1 C3 27.19(7) . . ?
C4 K1 C11 148.04(7) . 2_546 ?
C4 K1 C15 79.55(7) . 2_546 ?
C4 K1 C16 82.25(7) . 2_546 ?
C4 K1 C10 125.75(7) . 2_546 ?
C4 K1 C48 142.79(9) . 2_546 ?
C9 K1 C48 116.39(9) 2_546 2_546 ?
C3 K1 C5 49.43(7) . . ?
C3 K1 C12 165.86(7) . 2_546 ?
C3 K1 C9 99.21(7) . 2_546 ?
C3 K1 C11 145.38(7) . 2_546 ?
C3 K1 C16 91.51(7) . 2_546 ?
C3 K1 C10 119.77(7) . 2_546 ?
C3 K1 C48 131.08(8) . 2_546 ?
C11 K1 C5 150.37(7) 2_546 . ?
C11 K1 C9 49.40(7) 2_546 2_546 ?
C11 K1 C10 25.92(6) 2_546 2_546 ?
C11 K1 C48 69.07(8) 2_546 2_546 ?
C15 K1 C5 80.10(7) 2_546 . ?
C15 K1 C12 68.44(7) 2_546 2_546 ?
C15 K1 C9 49.30(7) 2_546 2_546 ?
C15 K1 C3 99.10(7) 2_546 . ?
C15 K1 C11 72.45(7) 2_546 2_546 ?
C15 K1 C16 26.30(7) 2_546 2_546 ?
C15 K1 C10 65.27(7) 2_546 2_546 ?
C15 K1 C48 129.33(8) 2_546 2_546 ?
C16 K1 C5 93.87(7) 2_546 . ?
C16 K1 C9 25.72(7) 2_546 2_546 ?
C16 K1 C11 65.82(7) 2_546 2_546 ?
C16 K1 C10 48.35(7) 2_546 2_546 ?
C16 K1 C48 134.47(8) 2_546 2_546 ?
C10 K1 C9 25.80(6) 2_546 2_546 ?
C10 K1 C48 90.60(9) 2_546 2_546 ?
C6 Si2 C32 113.74(13) . . ?
C6 Si2 C26 111.92(12) . . ?
C6 Si2 C29 106.44(13) . . ?
C32 Si2 C26 105.92(13) . . ?
C29 Si2 C32 107.42(14) . . ?
C29 Si2 C26 111.39(14) . . ?
C1 Si1 C23 106.70(12) . . ?
C1 Si1 C17 110.32(12) . . ?
C1 Si1 C20 111.79(12) . . ?
C23 Si1 C17 107.70(13) . . ?
C20 Si1 C23 106.35(14) . . ?
C20 Si1 C17 113.58(14) . . ?
C12 Si4 C47 109.90(12) . . ?
C12 Si4 C44 107.79(12) . . ?
C12 Si4 C50 114.66(12) . . ?
C47 Si4 C44 105.98(13) . . ?
C50 Si4 C47 110.01(13) . . ?
C50 Si4 C44 108.09(13) . . ?
C9 Si3 C41 110.22(13) . . ?
C9 Si3 C35 107.74(13) . . ?
C9 Si3 C38 113.43(13) . . ?
C41 Si3 C35 112.32(14) . . ?
C41 Si3 C38 106.41(13) . . ?
C35 Si3 C38 106.76(14) . . ?
Pr1 C5 K1 118.24(9) . . ?
Pr1 C5 H5 134.3 . . ?
K1 C5 H5 103.0 . . ?
C6 C5 Pr1 77.57(15) . . ?
C6 C5 K1 104.54(16) . . ?
C6 C5 H5 111.7 . . ?
C4 C5 Pr1 72.44(15) . . ?
C4 C5 K1 65.30(14) . . ?
C4 C5 H5 111.7 . . ?
C4 C5 C6 136.5(3) . . ?
Pr1 C14 K1 104.71(9) . 2_556 ?
Pr1 C14 H14 129.4 . . ?
K1 C14 H14 125.9 2_556 . ?
C13 C14 Pr1 76.37(15) . . ?
C13 C14 K1 76.66(16) . 2_556 ?
C13 C14 H14 111.9 . . ?
C15 C14 Pr1 76.20(15) . . ?
C15 C14 K1 78.02(16) . 2_556 ?
C15 C14 H14 111.9 . . ?
C15 C14 C13 136.1(3) . . ?
Si2 C6 Pr1 143.81(13) . . ?
C5 C6 Pr1 72.89(15) . . ?
C5 C6 Si2 114.24(19) . . ?
C7 C6 Pr1 71.65(14) . . ?
C7 C6 Si2 114.85(19) . . ?
C7 C6 C5 130.5(2) . . ?
Pr1 C7 H7 128.8 . . ?
C6 C7 Pr1 78.81(15) . . ?
C6 C7 H7 111.5 . . ?
C8 C7 Pr1 74.66(15) . . ?
C8 C7 C6 137.1(2) . . ?
C8 C7 H7 111.5 . . ?
Pr1 C13 K1 103.90(8) . 2_556 ?
Pr1 C13 H13 131.6 . . ?
K1 C13 H13 124.4 2_556 . ?
C14 C13 Pr1 74.10(15) . . ?
C14 C13 K1 76.38(16) . 2_556 ?
C14 C13 H13 111.7 . . ?
C14 C13 C12 136.6(3) . . ?
C12 C13 Pr1 77.44(15) . . ?
C12 C13 K1 79.48(15) . 2_556 ?
C12 C13 H13 111.7 . . ?
Pr1 C8 H8 130.0 . . ?
C7 C8 Pr1 75.30(15) . . ?
C7 C8 H8 111.1 . . ?
C7 C8 C1 137.9(2) . . ?
C1 C8 Pr1 77.96(15) . . ?
C1 C8 H8 111.1 . . ?
Pr1 C12 K1 100.68(8) . 2_556 ?
Si4 C12 Pr1 139.80(12) . . ?
Si4 C12 K1 119.50(11) . 2_556 ?
C13 C12 Pr1 73.08(14) . . ?
C13 C12 K1 73.56(15) . 2_556 ?
C13 C12 Si4 115.21(19) . . ?
C11 C12 Pr1 72.21(14) . . ?
C11 C12 K1 79.00(15) . 2_556 ?
C11 C12 Si4 114.44(19) . . ?
C11 C12 C13 130.2(2) . . ?
Pr1 C4 K1 132.01(10) . . ?
Pr1 C4 H4 128.9 . . ?
K1 C4 H4 99.0 . . ?
C5 C4 Pr1 77.74(15) . . ?
C5 C4 K1 88.25(16) . . ?
C5 C4 H4 112.3 . . ?
C5 C4 C3 135.4(2) . . ?
C3 C4 Pr1 74.71(15) . . ?
C3 C4 K1 84.96(16) . . ?
C3 C4 H4 112.3 . . ?
Pr1 C9 K1 98.36(8) . 2_556 ?
Si3 C9 Pr1 138.39(12) . . ?
Si3 C9 K1 123.22(11) . 2_556 ?
C16 C9 Pr1 74.83(15) . . ?
C16 C9 K1 73.11(15) . 2_556 ?
C16 C9 Si3 113.21(19) . . ?
C16 C9 C10 130.7(2) . . ?
C10 C9 Pr1 72.49(15) . . ?
C10 C9 K1 76.32(15) . 2_556 ?
C10 C9 Si3 115.8(2) . . ?
Pr1 C3 K1 123.07(10) . . ?
Pr1 C3 H3 129.5 . . ?
K1 C3 H3 104.3 . . ?
C4 C3 Pr1 74.84(15) . . ?
C4 C3 K1 67.85(15) . . ?
C4 C3 H3 112.4 . . ?
C2 C3 Pr1 77.14(15) . . ?
C2 C3 K1 100.88(17) . . ?
C2 C3 C4 135.3(3) . . ?
C2 C3 H3 112.4 . . ?
Si1 C1 Pr1 143.83(13) . . ?
C8 C1 Pr1 72.13(15) . . ?
C8 C1 Si1 113.60(19) . . ?
C2 C1 Pr1 73.14(15) . . ?
C2 C1 Si1 115.5(2) . . ?
C2 C1 C8 130.4(3) . . ?
Pr1 C11 K1 101.12(8) . 2_556 ?
Pr1 C11 H11 130.1 . . ?
K1 C11 H11 128.7 2_556 . ?
C12 C11 Pr1 78.33(15) . . ?
C12 C11 K1 74.71(15) . 2_556 ?
C12 C11 H11 111.4 . . ?
C12 C11 C10 137.2(3) . . ?
C10 C11 Pr1 74.45(15) . . ?
C10 C11 K1 78.88(15) . 2_556 ?
C10 C11 H11 111.4 . . ?
Pr1 C15 K1 103.18(8) . 2_556 ?
Pr1 C15 H15 131.7 . . ?
K1 C15 H15 125.1 2_556 . ?
C14 C15 Pr1 74.28(15) . . ?
C14 C15 K1 75.19(15) . 2_556 ?
C14 C15 H15 112.5 . . ?
C16 C15 Pr1 76.21(15) . . ?
C16 C15 K1 79.37(16) . 2_556 ?
C16 C15 C14 135.0(3) . . ?
C16 C15 H15 112.5 . . ?
Pr1 C16 K1 101.10(8) . 2_556 ?
Pr1 C16 H16 133.7 . . ?
K1 C16 H16 125.1 2_556 . ?
C9 C16 Pr1 75.93(15) . . ?
C9 C16 K1 81.16(15) . 2_556 ?
C9 C16 H16 111.6 . . ?
C15 C16 Pr1 74.55(15) . . ?
C15 C16 K1 74.33(15) . 2_556 ?
C15 C16 C9 136.7(3) . . ?
C15 C16 H16 111.6 . . ?
Si4 C47 H47 106.1 . . ?
C49 C47 Si4 117.0(2) . . ?
C49 C47 H47 106.1 . . ?
C48 C47 Si4 112.4(2) . . ?
C48 C47 H47 106.1 . . ?
C48 C47 C49 108.4(3) . . ?
Pr1 C10 K1 100.26(9) . 2_556 ?
Pr1 C10 H10 129.8 . . ?
K1 C10 H10 129.9 2_556 . ?
C9 C10 Pr1 77.62(15) . . ?
C9 C10 K1 77.88(15) . 2_556 ?
C9 C10 H10 111.3 . . ?
C11 C10 Pr1 75.49(15) . . ?
C11 C10 K1 75.20(15) . 2_556 ?
C11 C10 C9 137.4(3) . . ?
C11 C10 H10 111.3 . . ?
Si3 C41 H41 106.2 . . ?
C42 C41 Si3 115.6(2) . . ?
C42 C41 H41 106.2 . . ?
C43 C41 Si3 113.9(2) . . ?
C43 C41 H41 106.2 . . ?
C43 C41 C42 108.2(3) . . ?
Pr1 C2 H2 134.0 . . ?
C3 C2 Pr1 73.02(15) . . ?
C3 C2 C1 136.6(3) . . ?
C3 C2 H2 111.7 . . ?
C1 C2 Pr1 77.22(15) . . ?
C1 C2 H2 111.7 . . ?
Si1 C23 H23 107.1 . . ?
C25 C23 Si1 111.5(2) . . ?
C25 C23 H23 107.1 . . ?
C24 C23 Si1 113.4(2) . . ?
C24 C23 H23 107.1 . . ?
C24 C23 C25 110.3(3) . . ?
Si2 C32 H32 104.5 . . ?
C34 C32 Si2 118.7(2) . . ?
C34 C32 H32 104.5 . . ?
C33 C32 Si2 112.6(2) . . ?
C33 C32 H32 104.5 . . ?
C33 C32 C34 110.6(3) . . ?
Si1 C17 H17 106.1 . . ?
C19 C17 Si1 114.5(2) . . ?
C19 C17 H17 106.1 . . ?
C19 C17 C18 109.9(3) . . ?
C18 C17 Si1 113.6(2) . . ?
C18 C17 H17 106.1 . . ?
Si2 C26 H26 106.2 . . ?
C28 C26 Si2 117.5(2) . . ?
C28 C26 H26 106.2 . . ?
C28 C26 C27 106.6(3) . . ?
C27 C26 Si2 113.3(2) . . ?
C27 C26 H26 106.2 . . ?
Si1 C20 H20 106.0 . . ?
C22 C20 Si1 114.5(2) . . ?
C22 C20 H20 106.0 . . ?
C22 C20 C21 109.4(3) . . ?
C21 C20 Si1 114.1(2) . . ?
C21 C20 H20 106.0 . . ?
Si4 C44 H44 106.0 . . ?
C45 C44 Si4 115.0(2) . . ?
C45 C44 H44 106.0 . . ?
C45 C44 C46 109.5(2) . . ?
C46 C44 Si4 113.6(2) . . ?
C46 C44 H44 106.0 . . ?
Si4 C50 H50 106.0 . . ?
C52 C50 Si4 116.6(2) . . ?
C52 C50 H50 106.0 . . ?
C52 C50 C51 109.5(3) . . ?
C51 C50 Si4 112.0(2) . . ?
C51 C50 H50 106.0 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si3 C35 H35 105.7 . . ?
C36 C35 Si3 115.7(2) . . ?
C36 C35 H35 105.7 . . ?
C36 C35 C37 109.8(3) . . ?
C37 C35 Si3 113.3(2) . . ?
C37 C35 H35 105.7 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Si3 C38 H38 105.3 . . ?
C40 C38 Si3 112.6(2) . . ?
C40 C38 H38 105.3 . . ?
C40 C38 C39 109.3(3) . . ?
C39 C38 Si3 118.0(2) . . ?
C39 C38 H38 105.3 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si2 C29 H29 106.1 . . ?
C31 C29 Si2 113.7(2) . . ?
C31 C29 H29 106.1 . . ?
C31 C29 C30 110.2(3) . . ?
C30 C29 Si2 114.0(2) . . ?
C30 C29 H29 106.1 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
H25C C25 C23 109.5 . . ?
H25C C25 H25A 109.5 . . ?
H25C C25 H25B 109.5 . . ?
H25C C25 H25C 0.0 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
K1 C48 H48A 35(2) 2_556 . ?
K1 C48 H48B 124.5(19) 2_556 . ?
K1 C48 H48C 83(3) 2_556 . ?
C47 C48 K1 116.6(2) . 2_556 ?
C47 C48 H48A 110(2) . . ?
C47 C48 H48B 113.6(19) . . ?
C47 C48 H48C 107(3) . . ?
H48A C48 H48B 105(3) . . ?
H48A C48 H48C 118(3) . . ?
H48B C48 H48C 103(3) . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?

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
Pr1 C5 C6 Si2 141.95(16) . . . . ?
Pr1 C5 C6 C7 -45.9(3) . . . . ?
Pr1 C5 C4 K1 133.78(8) . . . . ?
Pr1 C5 C4 C3 52.8(3) . . . . ?
Pr1 C14 C13 K1 109.03(7) . . . 2_556 ?
Pr1 C14 C13 C12 51.0(3) . . . . ?
Pr1 C14 C15 K1 -108.63(6) . . . 2_556 ?
Pr1 C14 C15 C16 -50.9(3) . . . . ?
Pr1 C6 C7 C8 -52.5(3) . . . . ?
Pr1 C7 C8 C1 -52.3(3) . . . . ?
Pr1 C13 C12 K1 106.96(6) . . . 2_556 ?
Pr1 C13 C12 Si4 -137.67(16) . . . . ?
Pr1 C13 C12 C11 47.6(3) . . . . ?
Pr1 C8 C1 Si1 141.70(15) . . . . ?
Pr1 C8 C1 C2 -47.6(3) . . . . ?
Pr1 C12 C11 K1 105.11(6) . . . 2_556 ?
Pr1 C12 C11 C10 51.2(3) . . . . ?
Pr1 C4 C3 K1 136.11(8) . . . . ?
Pr1 C4 C3 C2 53.1(3) . . . . ?
Pr1 C9 C16 K1 103.87(6) . . . 2_556 ?
Pr1 C9 C16 C15 48.2(3) . . . . ?
Pr1 C9 C10 K1 -103.51(6) . . . 2_556 ?
Pr1 C9 C10 C11 -51.8(3) . . . . ?
Pr1 C3 C2 C1 48.7(3) . . . . ?
Pr1 C1 C2 C3 -47.5(3) . . . . ?
Pr1 C11 C10 K1 104.99(6) . . . 2_556 ?
Pr1 C11 C10 C9 52.5(3) . . . . ?
Pr1 C15 C16 K1 -106.55(6) . . . 2_556 ?
Pr1 C15 C16 C9 -48.6(3) . . . . ?
K1 C5 C6 Pr1 116.32(10) . . . . ?
K1 C5 C6 Si2 -101.72(16) . . . . ?
K1 C5 C6 C7 70.4(3) . . . . ?
K1 C5 C4 Pr1 -133.78(8) . . . . ?
K1 C5 C4 C3 -81.0(3) . . . . ?
K1 C14 C13 Pr1 -109.03(7) 2_556 . . . ?
K1 C14 C13 C12 -58.1(3) 2_556 . . . ?
K1 C14 C15 Pr1 108.63(6) 2_556 . . . ?
K1 C14 C15 C16 57.8(3) 2_556 . . . ?
K1 C13 C12 Pr1 -106.96(6) 2_556 . . . ?
K1 C13 C12 Si4 115.38(15) 2_556 . . . ?
K1 C13 C12 C11 -59.4(3) 2_556 . . . ?
K1 C12 C11 Pr1 -105.11(6) 2_556 . . . ?
K1 C12 C11 C10 -53.9(3) 2_556 . . . ?
K1 C4 C3 Pr1 -136.11(8) . . . . ?
K1 C4 C3 C2 -83.0(3) . . . . ?
K1 C9 C16 Pr1 -103.87(6) 2_556 . . . ?
K1 C9 C16 C15 -55.7(3) 2_556 . . . ?
K1 C9 C10 Pr1 103.51(6) 2_556 . . . ?
K1 C9 C10 C11 51.7(3) 2_556 . . . ?
K1 C3 C2 Pr1 -121.74(10) . . . . ?
K1 C3 C2 C1 -73.0(3) . . . . ?
K1 C11 C10 Pr1 -104.99(6) 2_556 . . . ?
K1 C11 C10 C9 -52.5(3) 2_556 . . . ?
K1 C15 C16 Pr1 106.55(6) 2_556 . . . ?
K1 C15 C16 C9 58.0(3) 2_556 . . . ?
Si2 C6 C7 Pr1 -141.58(16) . . . . ?
Si2 C6 C7 C8 165.9(3) . . . . ?
Si1 C1 C2 Pr1 -142.19(16) . . . . ?
Si1 C1 C2 C3 170.4(3) . . . . ?
Si1 C23 C25 H25C -64.9 . . . . ?
Si4 C12 C11 Pr1 137.33(15) . . . . ?
Si4 C12 C11 K1 -117.56(16) . . . 2_556 ?
Si4 C12 C11 C10 -171.4(3) . . . . ?
Si4 C47 C48 K1 -39.8(3) . . . 2_556 ?
Si3 C9 C16 Pr1 136.60(15) . . . . ?
Si3 C9 C16 K1 -119.53(14) . . . 2_556 ?
Si3 C9 C16 C15 -175.2(3) . . . . ?
Si3 C9 C10 Pr1 -135.91(16) . . . . ?
Si3 C9 C10 K1 120.57(15) . . . 2_556 ?
Si3 C9 C10 C11 172.3(3) . . . . ?
C5 C6 C7 Pr1 46.3(3) . . . . ?
C5 C6 C7 C8 -6.2(5) . . . . ?
C5 C4 C3 Pr1 -53.8(3) . . . . ?
C5 C4 C3 K1 82.3(3) . . . . ?
C5 C4 C3 C2 -0.7(6) . . . . ?
C14 C13 C12 Pr1 -49.9(3) . . . . ?
C14 C13 C12 K1 57.0(3) . . . 2_556 ?
C14 C13 C12 Si4 172.4(3) . . . . ?
C14 C13 C12 C11 -2.4(5) . . . . ?
C14 C15 C16 Pr1 50.3(3) . . . . ?
C14 C15 C16 K1 -56.3(3) . . . 2_556 ?
C14 C15 C16 C9 1.7(6) . . . . ?
C6 C5 C4 Pr1 -48.6(3) . . . . ?
C6 C5 C4 K1 85.2(3) . . . . ?
C6 C5 C4 C3 4.2(6) . . . . ?
C6 C7 C8 Pr1 53.8(3) . . . . ?
C6 C7 C8 C1 1.5(6) . . . . ?
C7 C8 C1 Pr1 51.5(3) . . . . ?
C7 C8 C1 Si1 -166.8(3) . . . . ?
C7 C8 C1 C2 3.9(5) . . . . ?
C13 C14 C15 Pr1 52.7(3) . . . . ?
C13 C14 C15 K1 -55.9(3) . . . 2_556 ?
C13 C14 C15 C16 1.9(6) . . . . ?
C13 C12 C11 Pr1 -47.9(3) . . . . ?
C13 C12 C11 K1 57.2(3) . . . 2_556 ?
C13 C12 C11 C10 3.4(5) . . . . ?
C8 C1 C2 Pr1 47.3(3) . . . . ?
C8 C1 C2 C3 -0.2(5) . . . . ?
C12 C11 C10 Pr1 -52.4(3) . . . . ?
C12 C11 C10 K1 52.5(3) . . . 2_556 ?
C12 C11 C10 C9 0.0(6) . . . . ?
C4 C5 C6 Pr1 47.0(3) . . . . ?
C4 C5 C6 Si2 -171.0(3) . . . . ?
C4 C5 C6 C7 1.2(5) . . . . ?
C4 C3 C2 Pr1 -52.3(3) . . . . ?
C4 C3 C2 C1 -3.6(6) . . . . ?
C15 C14 C13 Pr1 -52.7(3) . . . . ?
C15 C14 C13 K1 56.3(3) . . . 2_556 ?
C15 C14 C13 C12 -1.7(6) . . . . ?
C16 C9 C10 Pr1 50.7(3) . . . . ?
C16 C9 C10 K1 -52.8(3) . . . 2_556 ?
C16 C9 C10 C11 -1.2(5) . . . . ?
C47 Si4 C12 Pr1 145.21(18) . . . . ?
C47 Si4 C12 K1 -36.74(16) . . . 2_556 ?
C47 Si4 C12 C13 -121.4(2) . . . . ?
C47 Si4 C12 C11 54.2(2) . . . . ?
C10 C9 C16 Pr1 -49.8(3) . . . . ?
C10 C9 C16 K1 54.0(3) . . . 2_556 ?
C10 C9 C16 C15 -1.7(5) . . . . ?
C41 Si3 C9 Pr1 -64.4(2) . . . . ?
C41 Si3 C9 K1 118.07(14) . . . 2_556 ?
C41 Si3 C9 C16 -157.49(19) . . . . ?
C41 Si3 C9 C10 27.9(2) . . . . ?
C23 Si1 C1 Pr1 170.8(2) . . . . ?
C23 Si1 C1 C8 79.1(2) . . . . ?
C23 Si1 C1 C2 -93.0(2) . . . . ?
C32 Si2 C6 Pr1 63.0(2) . . . . ?
C32 Si2 C6 C5 -31.0(2) . . . . ?
C32 Si2 C6 C7 155.6(2) . . . . ?
C17 Si1 C1 Pr1 54.1(3) . . . . ?
C17 Si1 C1 C8 -37.6(2) . . . . ?
C17 Si1 C1 C2 150.3(2) . . . . ?
C26 Si2 C6 Pr1 -57.0(2) . . . . ?
C26 Si2 C6 C5 -150.96(19) . . . . ?
C26 Si2 C6 C7 35.6(2) . . . . ?
C20 Si1 C1 Pr1 -73.3(2) . . . . ?
C20 Si1 C1 C8 -165.0(2) . . . . ?
C20 Si1 C1 C2 22.9(2) . . . . ?
C44 Si4 C12 Pr1 -99.7(2) . . . . ?
C44 Si4 C12 K1 78.33(15) . . . 2_556 ?
C44 Si4 C12 C13 -6.3(2) . . . . ?
C44 Si4 C12 C11 169.26(19) . . . . ?
C50 Si4 C12 Pr1 20.7(2) . . . . ?
C50 Si4 C12 K1 -161.26(13) . . . 2_556 ?
C50 Si4 C12 C13 114.1(2) . . . . ?
C50 Si4 C12 C11 -70.3(2) . . . . ?
C35 Si3 C9 Pr1 172.73(19) . . . . ?
C35 Si3 C9 K1 -4.80(18) . . . 2_556 ?
C35 Si3 C9 C16 79.6(2) . . . . ?
C35 Si3 C9 C10 -94.9(2) . . . . ?
C38 Si3 C9 Pr1 54.8(2) . . . . ?
C38 Si3 C9 K1 -122.74(14) . . . 2_556 ?
C38 Si3 C9 C16 -38.3(2) . . . . ?
C38 Si3 C9 C10 147.1(2) . . . . ?
C29 Si2 C6 Pr1 -178.9(2) . . . . ?
C29 Si2 C6 C5 87.1(2) . . . . ?
C29 Si2 C6 C7 -86.3(2) . . . . ?
C24 C23 C25 H25C 61.9 . . . . ?
C49 C47 C48 K1 91.1(3) . . . 2_556 ?

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

data_lmm181
_database_code_depnum_ccdc_archive 'CCDC 2282882'
loop_
_audit_author_name
_audit_author_address
'Luca Muenzfeld'
;Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2023-07-19 deposited with the CCDC.	2023-12-06 downloaded from the CCDC.
;
_audit_creation_date             2021-10-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
roesky@kit.edu
luca.muenzfeld@kit.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H96 Er K Si4, C7 H8'
_chemical_formula_sum            'C59 H104 Er K Si4'
_chemical_formula_weight         1132.14
_chemical_absolute_configuration unk
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F 2 d d'
_space_group_name_Hall           'F -2d 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, -z'
'x+1/4, y+1/4, -z+1/4'
'x+1/4, -y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'x, -y+1/2, -z+1/2'
'x+1/4, y+3/4, -z+3/4'
'x+1/4, -y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'x+1/2, -y, -z+1/2'
'x+3/4, y+1/4, -z+3/4'
'x+3/4, -y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, -z'
'x+3/4, y+3/4, -z+1/4'
'x+3/4, -y+3/4, z+1/4'

_cell_length_a                   16.0025(3)
_cell_length_b                   32.4257(7)
_cell_length_c                   46.6302(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     24196.1(8)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    63041
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.14
_cell_measurement_theta_min      1.48
_shelx_estimated_absorpt_T_max   0.704
_shelx_estimated_absorpt_T_min   0.410
_exptl_absorpt_coefficient_mu    1.569
_exptl_absorpt_correction_T_max  0.6959
_exptl_absorpt_correction_T_min  0.4541
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270. Afterwards scaling of
reflection intensities was performed within STOE LANA. J. Koziskova, F. Hahn,
J. Richter, J. Kozisek, Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136-140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             9616
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 2 -8 0.1580
-1 -1 7 0.1540
1 -7 2 0.3350
-1 6 -1 0.3560
-4 -3 -3 0.1020
5 4 5 0.1380
-2 5 7 0.2800
0 -1 1 0.2730
1 -3 -3 0.2630
1 1 -6 0.1390
0 0 1 0.1230

_exptl_crystal_size_max          0.691
_exptl_crystal_size_mid          0.414
_exptl_crystal_size_min          0.24
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0211
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_limit_l_min       -58
_diffrn_reflns_number            52731
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.734
_diffrn_reflns_theta_min         1.485
_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 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
 287 frames, detector distance = 120 mm
;
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.000
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.922
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.989
_reflns_number_gt                11495
_reflns_number_total             12760
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
X-Area Recipe 1.34.0.0 (STOE, 2019)
;
_computing_data_collection       
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_data_reduction        
;
X-Area Integrate 1.77.0.0 (STOE, 2019)
X-Area LANA 1.77.1.0 (STOE, 2019)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.846
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.174(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     691
_refine_ls_number_reflns         12760
_refine_ls_number_restraints     116
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0239
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0415P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0585
_refine_ls_wR_factor_ref         0.0592
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.826(7)
 0.174(7)
2. 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
3. Restrained distances
 C43A-C45A \\sim C44A-C43A
 with sigma of 0.01
 C45B-C43B \\sim C43B-C44B
 with sigma of 0.01
 C48-C46 \\sim C47-C46
 with sigma of 0.01
 C18-C17 \\sim C19-C17
 with sigma of 0.02
4. Rigid bond restraints
 C45B, C43B, C44B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
C62 \\sim C63 \\sim C61 \\sim C60 \\sim C65 \\sim C64: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
C59 \\sim C60: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C53 \\sim C58 \\sim C57 \\sim C56 \\sim C55 \\sim C54: within 2A with sigma of
0.001 and sigma for terminal atoms of 0.002 within 2A
C53 \\sim C52: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
C17: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002 within
2A
C18 \\sim C17 \\sim C19: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C45A \\sim C43A \\sim C44A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
6. Others
 Fixed Sof: C44B(0.6) H44A(0.6) H44B(0.6) H44C(0.6) C43B(0.6) H43B(0.6)
 H43A(0.5) H43(0.5) C42B(0.5) H42A(0.5) H42B(0.5) H42C(0.5) C58(0.5) H58(0.5)
 C57(0.5) H57(0.5) C56(0.5) H56(0.5) C55(0.5) H55(0.5) C54(0.5) H54(0.5)
 C53(0.5) C42A(0.5) H42D(0.5) H42E(0.5) H42F(0.5) C62(0.5) H62(0.5) C63(0.5)
 H63(0.5) C64(0.5) H64(0.5) C65(0.5) H65(0.5) C60(0.5) C61(0.5) H61(0.5)
 C59(0.5) H59A(0.5) H59B(0.5) H59C(0.5) C45B(0.6) H45A(0.6) H45B(0.6) H45C(0.6)
 C52(0.5) H52A(0.5) H52B(0.5) H52C(0.5) C45A(0.4) H45D(0.4) H45E(0.4) H45F(0.4)
 C43A(0.4) H43C(0.4) C44A(0.4) H44D(0.4) H44E(0.4) H44F(0.4)
7.a Ternary CH refined with riding coordinates:
 C49(H49), C26(H26), C29(H29), C32(H32), C43B(H43B), C23(H23), C20(H20),
 C17(H17), C38(H38), C35(H35), C43(H43A), C43(H43), C43A(H43C), C46(H46)
7.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C16(H16), C15(H15), C4(H4), C14(H14), C7(H7), C5(H5), C11(H11),
 C10(H10), C2(H2), C3(H3), C8(H8), C58(H58), C57(H57), C56(H56), C55(H55),
 C54(H54), C62(H62), C63(H63), C64(H64), C65(H65), C61(H61)
7.c Fitted hexagon refined as free rotating group:
 C58(C57,C56,C55,C54,C53), C62(C63,C64,C65,C60,C61)
7.d Idealised Me refined as rotating group:
 C51(H51A,H51B,H51C), C50(H50A,H50B,H50C), C30(H30A,H30B,H30C), C31(H31A,H31B,
 H31C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C), C44B(H44A,H44B,H44C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C),
 C22(H22A,H22B,H22C), C21(H21A,H21B,H21C), C19(H19A,H19B,H19C), C18(H18A,H18B,
 H18C), C40(H40A,H40B,H40C), C39(H39A,H39B,H39C), C37(H37A,H37B,H37C), C36(H36A,
 H36B,H36C), C41(H41A,H41B,H41C), C42B(H42A,H42B,H42C), C42A(H42D,H42E,H42F),
 C59(H59A,H59B,H59C), C45B(H45A,H45B,H45C), C52(H52A,H52B,H52C), C45A(H45D,H45E,
 H45F), C44A(H44D,H44E,H44F), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.60505(2) 0.27470(2) 0.09583(2) 0.03090(5) Uani 1 1 d . . . . .
K1 K 0.76200(7) 0.38164(3) 0.11293(3) 0.0529(3) Uani 1 1 d . . . . .
Si6 Si 0.33423(7) 0.28427(3) 0.11489(2) 0.0321(2) Uani 1 1 d . . . . .
Si7 Si 0.60927(11) 0.18638(4) 0.02366(3) 0.0494(3) Uani 1 1 d . . . . .
Si8 Si 0.64311(10) 0.36688(4) 0.02847(3) 0.0433(3) Uani 1 1 d . . . . .
Si10 Si 0.86289(11) 0.26078(4) 0.13222(4) 0.0612(4) Uani 1 1 d . . . . .
C13 C 0.7080(3) 0.30140(12) 0.13778(10) 0.0410(11) Uani 1 1 d . . . . .
H13 H 0.722561 0.293098 0.156668 0.049 Uiso 1 1 calc R U . . .
C16 C 0.6000(3) 0.35703(11) 0.08739(7) 0.0323(8) Uani 1 1 d . . . . .
H16 H 0.559436 0.375964 0.080464 0.039 Uiso 1 1 calc R U . . .
C15 C 0.5911(3) 0.34910(11) 0.11712(8) 0.0340(10) Uani 1 1 d . . . . .
H15 H 0.543867 0.362676 0.125094 0.041 Uiso 1 1 calc R U . . .
C4 C 0.5582(3) 0.21991(11) 0.13207(9) 0.0335(9) Uani 1 1 d . . . . .
H4 H 0.573482 0.216396 0.151606 0.040 Uiso 1 1 calc R U . . .
C14 C 0.6351(3) 0.32606(12) 0.13760(9) 0.0353(9) Uani 1 1 d . . . . .
H14 H 0.609489 0.327326 0.155968 0.042 Uiso 1 1 calc R U . . .
C7 C 0.4570(3) 0.26039(13) 0.07574(8) 0.0333(9) Uani 1 1 d . . . . .
H7 H 0.420310 0.278132 0.065516 0.040 Uiso 1 1 calc R U . . .
C5 C 0.4855(3) 0.24351(12) 0.12907(8) 0.0313(9) Uani 1 1 d . . . . .
H5 H 0.459943 0.249024 0.147043 0.038 Uiso 1 1 calc R U . . .
C6 C 0.4399(3) 0.26148(13) 0.10576(9) 0.0305(9) Uani 1 1 d . . . . .
C9 C 0.6551(3) 0.34345(12) 0.06548(9) 0.0339(9) Uani 1 1 d . . . . .
C11 C 0.7650(3) 0.29084(13) 0.08665(11) 0.0411(10) Uani 1 1 d . . . . .
H11 H 0.806204 0.273951 0.077862 0.049 Uiso 1 1 calc R U . . .
C10 C 0.7213(3) 0.31362(13) 0.06637(10) 0.0385(10) Uani 1 1 d . . . . .
H10 H 0.741012 0.307741 0.047588 0.046 Uiso 1 1 calc R U . . .
C12 C 0.7651(3) 0.28579(13) 0.11718(11) 0.0400(10) Uani 1 1 d . . . . .
C2 C 0.6210(3) 0.19561(12) 0.08322(10) 0.0397(11) Uani 1 1 d . . . . .
H2 H 0.663593 0.176653 0.077954 0.048 Uiso 1 1 calc R U . . .
C3 C 0.6148(3) 0.19987(11) 0.11314(9) 0.0365(10) Uani 1 1 d . . . . .
H3 H 0.658694 0.186170 0.123027 0.044 Uiso 1 1 calc R U . . .
C8 C 0.5127(3) 0.24045(13) 0.05701(9) 0.0377(10) Uani 1 1 d . . . . .
H8 H 0.502192 0.248045 0.037667 0.045 Uiso 1 1 calc R U . . .
C1 C 0.5800(3) 0.21236(13) 0.05876(9) 0.0377(10) Uani 1 1 d . . . . .
C51 C 1.0027(5) 0.2118(3) 0.1117(2) 0.111(3) Uani 1 1 d . . . . .
H51A H 1.035566 0.237231 0.110912 0.166 Uiso 1 1 calc R U . . .
H51B H 1.022643 0.192527 0.097061 0.166 Uiso 1 1 calc R U . . .
H51C H 1.008780 0.199171 0.130734 0.166 Uiso 1 1 calc R U . . .
C50 C 0.8600(6) 0.1813(2) 0.1050(2) 0.107(3) Uani 1 1 d . . . . .
H50A H 0.857559 0.169083 0.124257 0.160 Uiso 1 1 calc R U . . .
H50B H 0.887882 0.162117 0.091914 0.160 Uiso 1 1 calc R U . . .
H50C H 0.803153 0.186724 0.098204 0.160 Uiso 1 1 calc R U . . .
C49 C 0.9092(5) 0.2219(2) 0.1062(2) 0.086(2) Uani 1 1 d . . . . .
H49 H 0.905759 0.234459 0.086703 0.104 Uiso 1 1 calc R U . . .
C26 C 0.3043(3) 0.32684(14) 0.08873(10) 0.0412(10) Uani 1 1 d . . . . .
H26 H 0.305811 0.314046 0.069226 0.049 Uiso 1 1 calc R U . . .
C30 C 0.2551(4) 0.22308(18) 0.08046(12) 0.0632(15) Uani 1 1 d . . . . .
H30A H 0.244713 0.244478 0.066052 0.095 Uiso 1 1 calc R U . . .
H30B H 0.211975 0.201708 0.078978 0.095 Uiso 1 1 calc R U . . .
H30C H 0.310146 0.210751 0.077168 0.095 Uiso 1 1 calc R U . . .
C31 C 0.2589(4) 0.20828(16) 0.13311(12) 0.0586(14) Uani 1 1 d . . . . .
H31A H 0.311878 0.193461 0.130864 0.088 Uiso 1 1 calc R U . . .
H31B H 0.212294 0.188935 0.130906 0.088 Uiso 1 1 calc R U . . .
H31C H 0.256624 0.220866 0.152198 0.088 Uiso 1 1 calc R U . . .
C29 C 0.2525(3) 0.24211(14) 0.11015(10) 0.0413(10) Uani 1 1 d . . . . .
H29 H 0.196486 0.255381 0.112380 0.050 Uiso 1 1 calc R U . . .
C33 C 0.3918(4) 0.33446(16) 0.16213(11) 0.0573(14) Uani 1 1 d . . . . .
H33A H 0.447564 0.326649 0.155315 0.086 Uiso 1 1 calc R U . . .
H33B H 0.392808 0.337398 0.183043 0.086 Uiso 1 1 calc R U . . .
H33C H 0.375441 0.360727 0.153393 0.086 Uiso 1 1 calc R U . . .
C34 C 0.2424(4) 0.3130(2) 0.16458(12) 0.0699(17) Uani 1 1 d . . . . .
H34A H 0.225486 0.339494 0.156295 0.105 Uiso 1 1 calc R U . . .
H34B H 0.242759 0.315118 0.185542 0.105 Uiso 1 1 calc R U . . .
H34C H 0.202752 0.291556 0.158693 0.105 Uiso 1 1 calc R U . . .
C32 C 0.3302(3) 0.30175(14) 0.15393(9) 0.0408(11) Uani 1 1 d . . . . .
H32 H 0.346698 0.276937 0.165351 0.049 Uiso 1 1 calc R U . . .
C27 C 0.3658(4) 0.36245(16) 0.08787(14) 0.0665(16) Uani 1 1 d . . . . .
H27A H 0.358915 0.379461 0.105084 0.100 Uiso 1 1 calc R U . . .
H27B H 0.355322 0.379264 0.070787 0.100 Uiso 1 1 calc R U . . .
H27C H 0.422972 0.351622 0.087200 0.100 Uiso 1 1 calc R U . . .
C28 C 0.2155(3) 0.34295(17) 0.09275(11) 0.0539(13) Uani 1 1 d . . . . .
H28A H 0.176798 0.319641 0.094167 0.081 Uiso 1 1 calc R U . . .
H28B H 0.200156 0.360177 0.076305 0.081 Uiso 1 1 calc R U . . .
H28C H 0.212656 0.359403 0.110352 0.081 Uiso 1 1 calc R U . . .
C44B C 0.9685(17) 0.3219(5) 0.1070(5) 0.072(5) Uani 0.6 1 d D U P A 2
H44A H 0.992451 0.302877 0.092935 0.109 Uiso 0.6 1 calc R U P A 2
H44B H 1.008183 0.344304 0.110790 0.109 Uiso 0.6 1 calc R U P A 2
H44C H 0.916327 0.333454 0.099511 0.109 Uiso 0.6 1 calc R U P A 2
C43B C 0.9505(8) 0.2985(4) 0.1352(3) 0.059(3) Uani 0.6 1 d D U P A 2
H43B H 1.002160 0.283002 0.140611 0.071 Uiso 0.6 1 calc R U P A 2
C23 C 0.5847(5) 0.13020(16) 0.02957(13) 0.073(2) Uani 1 1 d . . . . .
H23 H 0.629085 0.119677 0.042772 0.088 Uiso 1 1 calc R U . . .
C24 C 0.5917(7) 0.10328(18) 0.00148(16) 0.109(3) Uani 1 1 d . . . . .
H24A H 0.540134 0.105968 -0.009708 0.163 Uiso 1 1 calc R U . . .
H24B H 0.600083 0.074309 0.006721 0.163 Uiso 1 1 calc R U . . .
H24C H 0.639157 0.112852 -0.010002 0.163 Uiso 1 1 calc R U . . .
C25 C 0.5020(5) 0.12132(19) 0.04447(14) 0.080(2) Uani 1 1 d . . . . .
H25A H 0.501264 0.134836 0.063266 0.120 Uiso 1 1 calc R U . . .
H25B H 0.495482 0.091482 0.046985 0.120 Uiso 1 1 calc R U . . .
H25C H 0.455885 0.131916 0.032750 0.120 Uiso 1 1 calc R U . . .
C22 C 0.4577(5) 0.1996(2) -0.00824(14) 0.079(2) Uani 1 1 d . . . . .
H22A H 0.450006 0.170212 -0.012259 0.119 Uiso 1 1 calc R U . . .
H22B H 0.430642 0.215957 -0.023294 0.119 Uiso 1 1 calc R U . . .
H22C H 0.432611 0.206325 0.010359 0.119 Uiso 1 1 calc R U . . .
C20 C 0.5505(5) 0.20956(18) -0.00750(11) 0.0670(17) Uani 1 1 d . . . . .
H20 H 0.554473 0.240140 -0.005063 0.080 Uiso 1 1 calc R U . . .
C21 C 0.5886(7) 0.2001(2) -0.03704(12) 0.102(3) Uani 1 1 d . . . . .
H21A H 0.648794 0.205490 -0.036554 0.153 Uiso 1 1 calc R U . . .
H21B H 0.562308 0.217623 -0.051579 0.153 Uiso 1 1 calc R U . . .
H21C H 0.578879 0.171021 -0.041813 0.153 Uiso 1 1 calc R U . . .
C17 C 0.7231(4) 0.1912(2) 0.01337(16) 0.085(2) Uani 1 1 d D U . . .
H17 H 0.731780 0.173917 -0.004129 0.102 Uiso 1 1 calc R U . B 1
C19 C 0.7539(6) 0.2331(2) 0.0066(2) 0.121(4) Uani 1 1 d D U . C 1
H19A H 0.708673 0.249222 -0.002123 0.182 Uiso 1 1 calc R U . C 1
H19B H 0.800688 0.231157 -0.006909 0.182 Uiso 1 1 calc R U . C 1
H19C H 0.772573 0.246646 0.024216 0.182 Uiso 1 1 calc R U . C 1
C18 C 0.7834(6) 0.1783(4) 0.0341(2) 0.149(4) Uani 1 1 d D U . D 1
H18A H 0.779179 0.195818 0.051182 0.223 Uiso 1 1 calc R U . D 1
H18B H 0.839597 0.180658 0.025947 0.223 Uiso 1 1 calc R U . D 1
H18C H 0.772690 0.149544 0.039458 0.223 Uiso 1 1 calc R U . D 1
C38 C 0.5812(5) 0.32881(16) 0.00579(10) 0.067(2) Uani 1 1 d . . . . .
H38 H 0.601460 0.300883 0.011668 0.081 Uiso 1 1 calc R U . . .
C40 C 0.4891(4) 0.33003(18) 0.01408(14) 0.074(2) Uani 1 1 d . . . . .
H40A H 0.483984 0.330303 0.035020 0.111 Uiso 1 1 calc R U . . .
H40B H 0.460774 0.305620 0.006388 0.111 Uiso 1 1 calc R U . . .
H40C H 0.463275 0.354957 0.006151 0.111 Uiso 1 1 calc R U . . .
C39 C 0.5899(9) 0.3300(2) -0.02689(12) 0.149(5) Uani 1 1 d . . . . .
H39A H 0.579821 0.358152 -0.033743 0.223 Uiso 1 1 calc R U . . .
H39B H 0.549076 0.311259 -0.035544 0.223 Uiso 1 1 calc R U . . .
H39C H 0.646484 0.321420 -0.032311 0.223 Uiso 1 1 calc R U . . .
C37 C 0.6265(4) 0.45033(15) 0.04785(10) 0.0559(15) Uani 1 1 d . . . . .
H37A H 0.637713 0.440148 0.067257 0.084 Uiso 1 1 calc R U . . .
H37B H 0.590274 0.474666 0.048910 0.084 Uiso 1 1 calc R U . . .
H37C H 0.679254 0.457775 0.038545 0.084 Uiso 1 1 calc R U . . .
C36 C 0.5599(4) 0.43443(16) 0.00038(11) 0.0585(14) Uani 1 1 d . . . . .
H36A H 0.610488 0.444128 -0.009330 0.088 Uiso 1 1 calc R U . . .
H36B H 0.520713 0.457445 0.002624 0.088 Uiso 1 1 calc R U . . .
H36C H 0.533629 0.412653 -0.011089 0.088 Uiso 1 1 calc R U . . .
C35 C 0.5834(3) 0.41695(13) 0.03060(9) 0.0473(13) Uani 1 1 d . . . . .
H35 H 0.529595 0.410730 0.040629 0.057 Uiso 1 1 calc R U . . .
C41 C 0.8146(4) 0.3934(2) 0.03598(15) 0.0781(19) Uani 1 1 d . . . . .
H41A H 0.788193 0.415594 0.047030 0.117 Uiso 1 1 calc R U . . .
H41B H 0.864259 0.404217 0.026202 0.117 Uiso 1 1 calc R U . . .
H41C H 0.831057 0.371089 0.048947 0.117 Uiso 1 1 calc R U . . .
C43 C 0.7529(5) 0.3770(2) 0.01377(13) 0.080(2) Uani 1 1 d . . . . .
H43A H 0.774828 0.349152 0.008415 0.096 Uiso 0.5 1 calc R U P E 2
H43 H 0.741659 0.403106 0.003038 0.096 Uiso 0.5 1 calc R U P F 1
C42B C 0.7676(8) 0.4028(5) -0.0116(2) 0.077(4) Uani 0.5 1 d . . P G 2
H42A H 0.727305 0.395538 -0.026606 0.115 Uiso 0.5 1 calc R U P G 2
H42B H 0.824461 0.398177 -0.018681 0.115 Uiso 0.5 1 calc R U P G 2
H42C H 0.760749 0.431896 -0.006433 0.115 Uiso 0.5 1 calc R U P G 2
C58 C 0.5356(8) 0.2502(8) 0.2538(3) 0.142(3) Uani 0.5 1 d G U P H -1
H58 H 0.478344 0.252944 0.248762 0.170 Uiso 0.5 1 calc R U P H -1
C57 C 0.5576(9) 0.2343(6) 0.2804(3) 0.142(3) Uani 0.5 1 d G U P H -1
H57 H 0.515408 0.226243 0.293614 0.170 Uiso 0.5 1 calc R U P H -1
C56 C 0.6414(10) 0.2303(5) 0.2878(2) 0.142(3) Uani 0.5 1 d G U P H -1
H56 H 0.656435 0.219483 0.306016 0.170 Uiso 0.5 1 calc R U P H -1
C55 C 0.7031(8) 0.2422(8) 0.2685(3) 0.142(3) Uani 0.5 1 d G U P H -1
H55 H 0.760399 0.239425 0.273567 0.171 Uiso 0.5 1 calc R U P H -1
C54 C 0.6811(9) 0.2580(7) 0.2419(3) 0.142(3) Uani 0.5 1 d G U P H -1
H54 H 0.723338 0.266127 0.228715 0.170 Uiso 0.5 1 calc R U P H -1
C53 C 0.5974(11) 0.2620(6) 0.2345(2) 0.142(3) Uani 0.5 1 d G U P H -1
C42A C 0.7731(11) 0.3510(6) -0.0096(3) 0.109(6) Uani 0.5 1 d . . P G 1
H42D H 0.751474 0.323246 -0.005981 0.164 Uiso 0.5 1 calc R U P G 1
H42E H 0.833910 0.349868 -0.011880 0.164 Uiso 0.5 1 calc R U P G 1
H42F H 0.747832 0.362033 -0.027166 0.164 Uiso 0.5 1 calc R U P G 1
C62 C 0.3579(12) 0.4699(4) 0.0340(2) 0.115(5) Uani 0.5 1 d G U P I -1
H62 H 0.366761 0.468115 0.054124 0.138 Uiso 0.5 1 calc R U P I -1
C63 C 0.3433(11) 0.4343(3) 0.0182(3) 0.112(5) Uani 0.5 1 d G U P I -1
H63 H 0.342131 0.408195 0.027466 0.135 Uiso 0.5 1 calc R U P I -1
C64 C 0.3303(8) 0.4368(3) -0.0112(3) 0.104(4) Uani 0.5 1 d G U P I -1
H64 H 0.320308 0.412494 -0.022063 0.125 Uiso 0.5 1 calc R U P I -1
C65 C 0.3320(8) 0.4750(4) -0.0248(2) 0.106(5) Uani 0.5 1 d G U P I -1
H65 H 0.323115 0.476712 -0.044936 0.127 Uiso 0.5 1 calc R U P I -1
C60 C 0.3466(7) 0.5106(3) -0.0090(3) 0.102(4) Uani 0.5 1 d G U P I -1
C61 C 0.3596(8) 0.5080(3) 0.0204(3) 0.105(5) Uani 0.5 1 d G U P I -1
H61 H 0.369568 0.532334 0.031252 0.125 Uiso 0.5 1 calc R U P I -1
C59 C 0.3485(19) 0.5487(6) -0.0209(6) 0.137(8) Uani 0.5 1 d . U P I -1
H59A H 0.386284 0.548655 -0.037439 0.205 Uiso 0.5 1 calc R U P I -1
H59B H 0.368301 0.568721 -0.006698 0.205 Uiso 0.5 1 calc R U P I -1
H59C H 0.292118 0.556375 -0.027207 0.205 Uiso 0.5 1 calc R U P I -1
C45B C 0.9322(7) 0.3298(3) 0.1588(3) 0.061(3) Uani 0.6 1 d D U P A 2
H45A H 0.881774 0.345441 0.153880 0.092 Uiso 0.6 1 calc R U P A 2
H45B H 0.979570 0.348795 0.160664 0.092 Uiso 0.6 1 calc R U P A 2
H45C H 0.923536 0.315327 0.176987 0.092 Uiso 0.6 1 calc R U P A 2
C52 C 0.5526(16) 0.2868(7) 0.2061(4) 0.144(3) Uani 0.5 1 d . U P H -1
H52A H 0.578859 0.277385 0.188299 0.215 Uiso 0.5 1 calc R U P H -1
H52B H 0.560547 0.316574 0.208192 0.215 Uiso 0.5 1 calc R U P H -1
H52C H 0.492720 0.280498 0.205599 0.215 Uiso 0.5 1 calc R U P H -1
C45A C 0.955(2) 0.3338(9) 0.1132(7) 0.078(8) Uani 0.4 1 d D U P A 1
H45D H 0.990213 0.314792 0.102301 0.117 Uiso 0.4 1 calc R U P A 1
H45E H 0.986727 0.358740 0.117873 0.117 Uiso 0.4 1 calc R U P A 1
H45F H 0.905871 0.341299 0.101723 0.117 Uiso 0.4 1 calc R U P A 1
C43A C 0.9267(12) 0.3133(7) 0.1405(5) 0.061(5) Uani 0.4 1 d D U P A 1
H43C H 0.884306 0.332482 0.148854 0.074 Uiso 0.4 1 calc R U P A 1
C44A C 0.9960(12) 0.3121(6) 0.1622(5) 0.100(6) Uani 0.4 1 d D U P A 1
H44D H 0.976074 0.298525 0.179715 0.149 Uiso 0.4 1 calc R U P A 1
H44E H 1.013613 0.340278 0.166719 0.149 Uiso 0.4 1 calc R U P A 1
H44F H 1.043381 0.296638 0.154366 0.149 Uiso 0.4 1 calc R U P A 1
C47 C 0.7702(5) 0.2073(2) 0.17207(17) 0.091(3) Uani 1 1 d D . . J 1
H47A H 0.719262 0.219789 0.164289 0.137 Uiso 1 1 calc R U . J 1
H47B H 0.761403 0.200196 0.192272 0.137 Uiso 1 1 calc R U . J 1
H47C H 0.783718 0.182314 0.161214 0.137 Uiso 1 1 calc R U . J 1
C46 C 0.8430(4) 0.23824(17) 0.16963(14) 0.0743(19) Uani 1 1 d D . . J 1
H46 H 0.827228 0.262179 0.182006 0.089 Uiso 1 1 calc R U . J 1
C48 C 0.9198(6) 0.2194(3) 0.1835(2) 0.121(4) Uani 1 1 d D . . J 1
H48A H 0.937359 0.195112 0.172560 0.182 Uiso 1 1 calc R U . J 1
H48B H 0.906431 0.211192 0.203222 0.182 Uiso 1 1 calc R U . J 1
H48C H 0.965110 0.239712 0.183754 0.182 Uiso 1 1 calc R U . J 1


_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
Er1 C13 2.700(4) . ?
Er1 C16 2.700(4) . ?
Er1 C15 2.618(4) . ?
Er1 C4 2.564(4) . ?
Er1 C14 2.607(4) . ?
Er1 C7 2.590(4) . ?
Er1 C5 2.661(4) . ?
Er1 C6 2.717(4) . ?
Er1 C9 2.759(4) . ?
Er1 C11 2.647(5) . ?
Er1 C10 2.635(4) . ?
Er1 C12 2.771(5) . ?
Er1 C2 2.644(4) . ?
Er1 C3 2.562(4) . ?
Er1 C8 2.587(4) . ?
Er1 C1 2.690(4) . ?
K1 C13 2.977(4) . ?
K1 C16 2.962(5) . ?
K1 C15 2.938(5) . ?
K1 C4 2.965(4) 3 ?
K1 C14 2.949(4) . ?
K1 C9 3.059(4) . ?
K1 C11 3.189(5) . ?
K1 C10 3.163(4) . ?
K1 C12 3.115(4) . ?
K1 C3 2.974(4) 3 ?
Si6 C6 1.894(5) . ?
Si6 C26 1.903(5) . ?
Si6 C29 1.905(5) . ?
Si6 C32 1.908(4) . ?
Si7 C1 1.900(4) . ?
Si7 C23 1.884(6) . ?
Si7 C20 1.887(7) . ?
Si7 C17 1.890(7) . ?
Si8 C9 1.895(4) . ?
Si8 C38 1.903(6) . ?
Si8 C35 1.886(5) . ?
Si8 C43 1.914(7) . ?
Si10 C12 1.897(5) . ?
Si10 C49 1.899(8) . ?
Si10 C43B 1.866(13) . ?
Si10 C43A 2.02(2) . ?
Si10 C46 1.918(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.414(7) . ?
C13 C12 1.419(7) . ?
C16 H16 0.9500 . ?
C16 C15 1.417(5) . ?
C16 C9 1.420(6) . ?
C15 H15 0.9500 . ?
C15 C14 1.403(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.399(6) . ?
C4 C3 1.422(6) . ?
C14 H14 0.9500 . ?
C7 H7 0.9500 . ?
C7 C6 1.427(6) . ?
C7 C8 1.406(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.433(6) . ?
C9 C10 1.435(6) . ?
C11 H11 0.9500 . ?
C11 C10 1.389(7) . ?
C11 C12 1.433(7) . ?
C10 H10 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.406(6) . ?
C2 C1 1.424(7) . ?
C3 H3 0.9500 . ?
C8 H8 0.9500 . ?
C8 C1 1.412(6) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C51 C49 1.553(10) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C50 C49 1.534(11) . ?
C49 H49 1.0000 . ?
C26 H26 1.0000 . ?
C26 C27 1.518(7) . ?
C26 C28 1.525(7) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C30 C29 1.516(7) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C31 C29 1.536(7) . ?
C29 H29 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C33 C32 1.498(7) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C34 C32 1.535(7) . ?
C32 H32 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C44B H44A 0.9800 . ?
C44B H44B 0.9800 . ?
C44B H44C 0.9800 . ?
C44B C43B 1.542(15) . ?
C43B H43B 1.0000 . ?
C43B C45B 1.527(13) . ?
C23 H23 1.0000 . ?
C23 C24 1.578(7) . ?
C23 C25 1.523(10) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22 C20 1.520(10) . ?
C20 H20 1.0000 . ?
C20 C21 1.537(8) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C17 H17 1.0000 . ?
C17 C19 1.478(9) . ?
C17 C18 1.429(11) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C38 H38 1.0000 . ?
C38 C40 1.525(10) . ?
C38 C39 1.531(7) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C37 C35 1.515(7) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C36 C35 1.565(6) . ?
C35 H35 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C41 C43 1.528(10) . ?
C43 H43A 1.0000 . ?
C43 H43 1.0000 . ?
C43 C42B 1.468(12) . ?
C43 C42A 1.414(17) . ?
C42B H42A 0.9800 . ?
C42B H42B 0.9800 . ?
C42B H42C 0.9800 . ?
C58 H58 0.9500 . ?
C58 C57 1.3900 . ?
C58 C53 1.3900 . ?
C57 H57 0.9500 . ?
C57 C56 1.3900 . ?
C56 H56 0.9500 . ?
C56 C55 1.3900 . ?
C55 H55 0.9500 . ?
C55 C54 1.3900 . ?
C54 H54 0.9500 . ?
C54 C53 1.3900 . ?
C53 C52 1.70(2) . ?
C42A H42D 0.9800 . ?
C42A H42E 0.9800 . ?
C42A H42F 0.9800 . ?
C62 H62 0.9500 . ?
C62 C63 1.3900 . ?
C62 C61 1.3900 . ?
C63 H63 0.9500 . ?
C63 C64 1.3900 . ?
C64 H64 0.9500 . ?
C64 C65 1.3900 . ?
C65 H65 0.9500 . ?
C65 C60 1.3900 . ?
C60 C61 1.3900 . ?
C60 C59 1.357(18) . ?
C61 H61 0.9500 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C45B H45A 0.9800 . ?
C45B H45B 0.9800 . ?
C45B H45C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C45A H45D 0.9800 . ?
C45A H45E 0.9800 . ?
C45A H45F 0.9800 . ?
C45A C43A 1.51(2) . ?
C43A H43C 1.0000 . ?
C43A C44A 1.50(2) . ?
C44A H44D 0.9800 . ?
C44A H44E 0.9800 . ?
C44A H44F 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C47 C46 1.541(7) . ?
C46 H46 1.0000 . ?
C46 C48 1.517(7) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?

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
C13 Er1 C6 121.36(14) . . ?
C13 Er1 C9 86.30(12) . . ?
C13 Er1 C12 30.04(15) . . ?
C16 Er1 C13 78.86(13) . . ?
C16 Er1 C6 98.73(15) . . ?
C16 Er1 C9 30.12(13) . . ?
C16 Er1 C12 87.23(14) . . ?
C15 Er1 C13 58.80(14) . . ?
C15 Er1 C16 30.86(11) . . ?
C15 Er1 C5 93.90(13) . . ?
C15 Er1 C6 89.86(14) . . ?
C15 Er1 C9 58.33(13) . . ?
C15 Er1 C11 87.81(14) . . ?
C15 Er1 C10 79.44(14) . . ?
C15 Er1 C12 79.82(14) . . ?
C15 Er1 C2 170.56(13) . . ?
C15 Er1 C1 157.42(14) . . ?
C4 Er1 C13 85.58(13) . . ?
C4 Er1 C16 140.58(13) . . ?
C4 Er1 C15 111.31(13) . . ?
C4 Er1 C14 90.22(13) . . ?
C4 Er1 C7 81.18(14) . . ?
C4 Er1 C5 30.98(13) . . ?
C4 Er1 C6 59.59(13) . . ?
C4 Er1 C9 169.33(12) . . ?
C4 Er1 C11 121.75(14) . . ?
C4 Er1 C10 151.90(14) . . ?
C4 Er1 C12 97.09(13) . . ?
C4 Er1 C2 60.18(14) . . ?
C4 Er1 C8 89.81(14) . . ?
C4 Er1 C1 81.90(14) . . ?
C14 Er1 C13 30.85(14) . . ?
C14 Er1 C16 58.86(12) . . ?
C14 Er1 C15 31.14(13) . . ?
C14 Er1 C5 86.56(12) . . ?
C14 Er1 C6 98.78(13) . . ?
C14 Er1 C9 79.27(12) . . ?
C14 Er1 C11 79.42(14) . . ?
C14 Er1 C10 87.34(13) . . ?
C14 Er1 C12 58.57(14) . . ?
C14 Er1 C2 140.17(14) . . ?
C14 Er1 C1 170.95(13) . . ?
C7 Er1 C13 151.37(15) . . ?
C7 Er1 C16 95.58(15) . . ?
C7 Er1 C15 102.95(14) . . ?
C7 Er1 C14 123.59(13) . . ?
C7 Er1 C5 59.01(13) . . ?
C7 Er1 C6 31.07(12) . . ?
C7 Er1 C9 103.00(13) . . ?
C7 Er1 C11 149.49(15) . . ?
C7 Er1 C10 122.91(14) . . ?
C7 Er1 C12 177.11(14) . . ?
C7 Er1 C2 80.45(14) . . ?
C7 Er1 C1 59.76(13) . . ?
C5 Er1 C13 97.94(14) . . ?
C5 Er1 C16 116.06(14) . . ?
C5 Er1 C6 30.89(12) . . ?
C5 Er1 C9 144.53(13) . . ?
C5 Er1 C12 120.28(14) . . ?
C5 Er1 C1 88.93(12) . . ?
C6 Er1 C9 119.82(13) . . ?
C6 Er1 C12 149.11(14) . . ?
C9 Er1 C12 79.11(13) . . ?
C11 Er1 C13 57.58(15) . . ?
C11 Er1 C16 79.04(15) . . ?
C11 Er1 C5 149.77(14) . . ?
C11 Er1 C6 177.64(14) . . ?
C11 Er1 C9 58.45(14) . . ?
C11 Er1 C12 30.56(15) . . ?
C11 Er1 C1 100.89(14) . . ?
C10 Er1 C13 78.08(14) . . ?
C10 Er1 C16 58.09(14) . . ?
C10 Er1 C5 173.30(13) . . ?
C10 Er1 C6 148.35(13) . . ?
C10 Er1 C9 30.75(13) . . ?
C10 Er1 C11 30.49(14) . . ?
C10 Er1 C12 58.17(14) . . ?
C10 Er1 C2 106.29(14) . . ?
C10 Er1 C1 97.49(13) . . ?
C2 Er1 C13 114.41(14) . . ?
C2 Er1 C16 158.41(13) . . ?
C2 Er1 C5 80.22(13) . . ?
C2 Er1 C6 88.78(13) . . ?
C2 Er1 C9 129.91(13) . . ?
C2 Er1 C11 93.58(14) . . ?
C2 Er1 C12 96.69(14) . . ?
C2 Er1 C1 30.95(14) . . ?
C3 Er1 C13 92.18(13) . . ?
C3 Er1 C16 169.83(12) . . ?
C3 Er1 C15 139.32(12) . . ?
C3 Er1 C4 32.22(14) . . ?
C3 Er1 C14 110.98(13) . . ?
C3 Er1 C7 90.01(15) . . ?
C3 Er1 C5 60.02(14) . . ?
C3 Er1 C6 81.73(14) . . ?
C3 Er1 C9 155.37(14) . . ?
C3 Er1 C11 100.32(15) . . ?
C3 Er1 C10 125.09(15) . . ?
C3 Er1 C12 87.32(14) . . ?
C3 Er1 C2 31.28(14) . . ?
C3 Er1 C8 81.30(14) . . ?
C3 Er1 C1 59.99(14) . . ?
C8 Er1 C13 173.22(14) . . ?
C8 Er1 C16 107.79(14) . . ?
C8 Er1 C15 127.74(14) . . ?
C8 Er1 C14 154.45(14) . . ?
C8 Er1 C7 31.52(13) . . ?
C8 Er1 C5 80.45(13) . . ?
C8 Er1 C6 59.74(13) . . ?
C8 Er1 C9 98.84(13) . . ?
C8 Er1 C11 121.59(15) . . ?
C8 Er1 C10 104.12(14) . . ?
C8 Er1 C12 146.59(15) . . ?
C8 Er1 C2 58.87(14) . . ?
C8 Er1 C1 30.96(14) . . ?
C1 Er1 C13 142.90(14) . . ?
C1 Er1 C16 130.17(12) . . ?
C1 Er1 C6 81.13(12) . . ?
C1 Er1 C9 108.72(13) . . ?
C1 Er1 C12 117.79(14) . . ?
C13 K1 C9 76.43(11) . . ?
C13 K1 C11 49.24(13) . . ?
C13 K1 C10 66.29(12) . . ?
C13 K1 C12 26.82(13) . . ?
C16 K1 C13 70.55(11) . . ?
C16 K1 C4 120.64(12) . 3 ?
C16 K1 C9 27.21(11) . . ?
C16 K1 C11 67.05(12) . . ?
C16 K1 C10 49.91(12) . . ?
C16 K1 C12 76.74(11) . . ?
C16 K1 C3 146.65(13) . 3 ?
C15 K1 C13 52.40(13) . . ?
C15 K1 C16 27.79(11) . . ?
C15 K1 C4 124.99(12) . 3 ?
C15 K1 C14 27.56(11) . . ?
C15 K1 C9 51.84(11) . . ?
C15 K1 C11 73.03(11) . . ?
C15 K1 C10 66.65(12) . . ?
C15 K1 C12 69.65(12) . . ?
C15 K1 C3 139.22(13) . 3 ?
C4 K1 C13 152.32(13) 3 . ?
C4 K1 C9 125.95(12) 3 . ?
C4 K1 C11 156.56(13) 3 . ?
C4 K1 C10 141.11(12) 3 . ?
C4 K1 C12 162.60(13) 3 . ?
C4 K1 C3 27.71(12) 3 3 ?
C14 K1 C13 27.61(13) . . ?
C14 K1 C16 52.38(10) . . ?
C14 K1 C4 136.96(13) . 3 ?
C14 K1 C9 69.49(11) . . ?
C14 K1 C11 66.18(12) . . ?
C14 K1 C10 72.54(11) . . ?
C14 K1 C12 51.41(13) . . ?
C14 K1 C3 133.57(12) . 3 ?
C9 K1 C11 49.97(12) . . ?
C9 K1 C10 26.60(11) . . ?
C9 K1 C12 69.56(12) . . ?
C10 K1 C11 25.26(12) . . ?
C12 K1 C11 26.24(13) . . ?
C12 K1 C10 49.54(12) . . ?
C3 K1 C13 131.67(12) 3 . ?
C3 K1 C9 151.87(12) 3 . ?
C3 K1 C11 145.32(13) 3 . ?
C3 K1 C10 152.89(13) 3 . ?
C3 K1 C12 135.20(13) 3 . ?
C6 Si6 C26 111.3(2) . . ?
C6 Si6 C29 107.9(2) . . ?
C6 Si6 C32 111.12(19) . . ?
C26 Si6 C29 105.9(2) . . ?
C26 Si6 C32 112.8(2) . . ?
C29 Si6 C32 107.5(2) . . ?
C23 Si7 C1 104.5(2) . . ?
C23 Si7 C20 113.2(3) . . ?
C23 Si7 C17 108.6(3) . . ?
C20 Si7 C1 111.3(2) . . ?
C20 Si7 C17 104.6(3) . . ?
C17 Si7 C1 114.8(3) . . ?
C9 Si8 C38 107.4(2) . . ?
C9 Si8 C43 107.6(3) . . ?
C38 Si8 C43 112.9(3) . . ?
C35 Si8 C9 110.39(19) . . ?
C35 Si8 C38 108.9(3) . . ?
C35 Si8 C43 109.7(3) . . ?
C12 Si10 C49 111.7(3) . . ?
C12 Si10 C43A 97.3(5) . . ?
C12 Si10 C46 111.3(3) . . ?
C49 Si10 C43A 119.0(7) . . ?
C49 Si10 C46 113.0(3) . . ?
C43B Si10 C12 111.5(4) . . ?
C43B Si10 C49 100.9(5) . . ?
C46 Si10 C43A 103.3(6) . . ?
Er1 C13 K1 100.10(14) . . ?
Er1 C13 H13 137.0 . . ?
K1 C13 H13 122.5 . . ?
C14 C13 Er1 71.0(2) . . ?
C14 C13 K1 75.1(2) . . ?
C14 C13 H13 111.6 . . ?
C14 C13 C12 136.8(4) . . ?
C12 C13 Er1 77.8(3) . . ?
C12 C13 K1 82.0(3) . . ?
C12 C13 H13 111.6 . . ?
Er1 C16 K1 100.46(15) . . ?
Er1 C16 H16 135.1 . . ?
K1 C16 H16 124.1 . . ?
C15 C16 Er1 71.4(2) . . ?
C15 C16 K1 75.2(3) . . ?
C15 C16 H16 112.4 . . ?
C15 C16 C9 135.3(4) . . ?
C9 C16 Er1 77.3(2) . . ?
C9 C16 K1 80.2(3) . . ?
C9 C16 H16 112.4 . . ?
Er1 C15 K1 103.07(16) . . ?
Er1 C15 H15 130.0 . . ?
K1 C15 H15 126.9 . . ?
C16 C15 Er1 77.7(2) . . ?
C16 C15 K1 77.0(3) . . ?
C16 C15 H15 112.3 . . ?
C14 C15 Er1 74.0(2) . . ?
C14 C15 K1 76.7(3) . . ?
C14 C15 C16 135.4(4) . . ?
C14 C15 H15 112.3 . . ?
Er1 C4 K1 142.51(17) . 15_445 ?
Er1 C4 H4 129.8 . . ?
K1 C4 H4 82.7 15_445 . ?
C5 C4 Er1 78.3(2) . . ?
C5 C4 K1 109.2(3) . 15_445 ?
C5 C4 H4 112.1 . . ?
C5 C4 C3 135.8(4) . . ?
C3 C4 Er1 73.8(2) . . ?
C3 C4 K1 76.5(2) . 15_445 ?
C3 C4 H4 112.1 . . ?
Er1 C14 K1 103.04(14) . . ?
Er1 C14 H14 128.4 . . ?
K1 C14 H14 128.5 . . ?
C13 C14 Er1 78.2(2) . . ?
C13 C14 K1 77.3(3) . . ?
C13 C14 H14 112.0 . . ?
C15 C14 Er1 74.9(2) . . ?
C15 C14 K1 75.8(3) . . ?
C15 C14 C13 136.0(4) . . ?
C15 C14 H14 112.0 . . ?
Er1 C7 H7 129.6 . . ?
C6 C7 Er1 79.4(2) . . ?
C6 C7 H7 111.0 . . ?
C8 C7 Er1 74.1(3) . . ?
C8 C7 H7 111.0 . . ?
C8 C7 C6 137.9(4) . . ?
Er1 C5 H5 138.8 . . ?
C4 C5 Er1 70.7(2) . . ?
C4 C5 H5 111.9 . . ?
C4 C5 C6 136.2(4) . . ?
C6 C5 Er1 76.7(2) . . ?
C6 C5 H5 111.9 . . ?
Si6 C6 Er1 147.7(2) . . ?
C7 C6 Er1 69.6(2) . . ?
C7 C6 Si6 113.6(3) . . ?
C7 C6 C5 129.5(4) . . ?
C5 C6 Er1 72.4(2) . . ?
C5 C6 Si6 116.3(3) . . ?
Er1 C9 K1 96.80(12) . . ?
Si8 C9 Er1 139.6(2) . . ?
Si8 C9 K1 123.57(18) . . ?
C16 C9 Er1 72.6(2) . . ?
C16 C9 K1 72.6(3) . . ?
C16 C9 Si8 117.9(3) . . ?
C16 C9 C10 130.3(4) . . ?
C10 C9 Er1 69.8(2) . . ?
C10 C9 K1 80.7(3) . . ?
C10 C9 Si8 111.8(3) . . ?
Er1 C11 K1 96.07(14) . . ?
Er1 C11 H11 128.8 . . ?
K1 C11 H11 135.1 . . ?
C10 C11 Er1 74.2(3) . . ?
C10 C11 K1 76.3(3) . . ?
C10 C11 H11 111.2 . . ?
C10 C11 C12 137.5(4) . . ?
C12 C11 Er1 79.5(3) . . ?
C12 C11 K1 74.0(2) . . ?
C12 C11 H11 111.2 . . ?
Er1 C10 K1 96.97(14) . . ?
Er1 C10 H10 128.2 . . ?
K1 C10 H10 134.8 . . ?
C9 C10 Er1 79.4(3) . . ?
C9 C10 K1 72.7(2) . . ?
C9 C10 H10 110.7 . . ?
C11 C10 Er1 75.3(3) . . ?
C11 C10 K1 78.4(3) . . ?
C11 C10 C9 138.6(4) . . ?
C11 C10 H10 110.7 . . ?
Er1 C12 K1 95.28(13) . . ?
Si10 C12 Er1 147.1(2) . . ?
Si10 C12 K1 117.59(19) . . ?
C13 C12 Er1 72.2(3) . . ?
C13 C12 K1 71.2(2) . . ?
C13 C12 Si10 115.7(4) . . ?
C13 C12 C11 129.1(4) . . ?
C11 C12 Er1 70.0(2) . . ?
C11 C12 K1 79.8(2) . . ?
C11 C12 Si10 114.6(4) . . ?
Er1 C2 H2 139.0 . . ?
C3 C2 Er1 71.2(2) . . ?
C3 C2 H2 111.8 . . ?
C3 C2 C1 136.5(4) . . ?
C1 C2 Er1 76.3(2) . . ?
C1 C2 H2 111.8 . . ?
Er1 C3 K1 142.1(2) . 15_445 ?
Er1 C3 H3 129.9 . . ?
K1 C3 H3 83.1 15_445 . ?
C4 C3 Er1 74.0(2) . . ?
C4 C3 K1 75.8(2) . 15_445 ?
C4 C3 H3 112.6 . . ?
C2 C3 Er1 77.6(2) . . ?
C2 C3 K1 109.8(3) . 15_445 ?
C2 C3 C4 134.9(4) . . ?
C2 C3 H3 112.6 . . ?
Er1 C8 H8 130.9 . . ?
C7 C8 Er1 74.4(2) . . ?
C7 C8 H8 111.0 . . ?
C7 C8 C1 138.1(4) . . ?
C1 C8 Er1 78.5(3) . . ?
C1 C8 H8 111.0 . . ?
Si7 C1 Er1 148.2(2) . . ?
C2 C1 Er1 72.7(2) . . ?
C2 C1 Si7 114.0(3) . . ?
C8 C1 Er1 70.5(2) . . ?
C8 C1 Si7 115.1(3) . . ?
C8 C1 C2 130.1(4) . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
Si10 C49 H49 106.8 . . ?
C51 C49 Si10 114.2(6) . . ?
C51 C49 H49 106.8 . . ?
C50 C49 Si10 113.2(6) . . ?
C50 C49 C51 108.6(6) . . ?
C50 C49 H49 106.8 . . ?
Si6 C26 H26 106.0 . . ?
C27 C26 Si6 113.9(4) . . ?
C27 C26 H26 106.0 . . ?
C27 C26 C28 110.3(4) . . ?
C28 C26 Si6 113.8(3) . . ?
C28 C26 H26 106.0 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
Si6 C29 H29 107.1 . . ?
C30 C29 Si6 112.3(4) . . ?
C30 C29 C31 110.1(4) . . ?
C30 C29 H29 107.1 . . ?
C31 C29 Si6 112.7(3) . . ?
C31 C29 H29 107.1 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
Si6 C32 H32 105.1 . . ?
C33 C32 Si6 115.6(3) . . ?
C33 C32 C34 110.6(4) . . ?
C33 C32 H32 105.1 . . ?
C34 C32 Si6 114.2(4) . . ?
C34 C32 H32 105.1 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
H44A C44B H44B 109.5 . . ?
H44A C44B H44C 109.5 . . ?
H44B C44B H44C 109.5 . . ?
C43B C44B H44A 109.5 . . ?
C43B C44B H44B 109.5 . . ?
C43B C44B H44C 109.5 . . ?
Si10 C43B H43B 108.0 . . ?
C44B C43B Si10 113.6(12) . . ?
C44B C43B H43B 108.0 . . ?
C45B C43B Si10 110.2(9) . . ?
C45B C43B C44B 108.8(11) . . ?
C45B C43B H43B 108.0 . . ?
Si7 C23 H23 105.8 . . ?
C24 C23 Si7 113.5(4) . . ?
C24 C23 H23 105.8 . . ?
C25 C23 Si7 115.5(4) . . ?
C25 C23 H23 105.8 . . ?
C25 C23 C24 109.6(6) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
Si7 C20 H20 106.0 . . ?
C22 C20 Si7 114.8(4) . . ?
C22 C20 H20 106.0 . . ?
C22 C20 C21 109.0(6) . . ?
C21 C20 Si7 114.3(5) . . ?
C21 C20 H20 106.0 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si7 C17 H17 107.1 . . ?
C19 C17 Si7 116.8(5) . . ?
C19 C17 H17 107.1 . . ?
C18 C17 Si7 117.0(6) . . ?
C18 C17 H17 107.1 . . ?
C18 C17 C19 101.0(8) . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si8 C38 H38 105.5 . . ?
C40 C38 Si8 110.2(4) . . ?
C40 C38 H38 105.5 . . ?
C40 C38 C39 109.8(7) . . ?
C39 C38 Si8 119.3(5) . . ?
C39 C38 H38 105.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
Si8 C35 H35 106.7 . . ?
C37 C35 Si8 114.3(4) . . ?
C37 C35 C36 109.2(4) . . ?
C37 C35 H35 106.7 . . ?
C36 C35 Si8 112.7(3) . . ?
C36 C35 H35 106.7 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C41 H41A 109.5 . . ?
C43 C41 H41B 109.5 . . ?
C43 C41 H41C 109.5 . . ?
Si8 C43 H43A 104.9 . . ?
Si8 C43 H43 99.2 . . ?
C41 C43 Si8 114.2(4) . . ?
C41 C43 H43A 104.9 . . ?
C41 C43 H43 99.2 . . ?
C42B C43 Si8 122.2(7) . . ?
C42B C43 C41 104.1(8) . . ?
C42B C43 H43A 104.9 . . ?
C42A C43 Si8 112.6(9) . . ?
C42A C43 C41 125.6(10) . . ?
C42A C43 H43 99.2 . . ?
C43 C42B H42A 109.5 . . ?
C43 C42B H42B 109.5 . . ?
C43 C42B H42C 109.5 . . ?
H42A C42B H42B 109.5 . . ?
H42A C42B H42C 109.5 . . ?
H42B C42B H42C 109.5 . . ?
C57 C58 H58 120.0 . . ?
C57 C58 C53 120.0 . . ?
C53 C58 H58 120.0 . . ?
C58 C57 H57 120.0 . . ?
C58 C57 C56 120.0 . . ?
C56 C57 H57 120.0 . . ?
C57 C56 H56 120.0 . . ?
C57 C56 C55 120.0 . . ?
C55 C56 H56 120.0 . . ?
C56 C55 H55 120.0 . . ?
C54 C55 C56 120.0 . . ?
C54 C55 H55 120.0 . . ?
C55 C54 H54 120.0 . . ?
C53 C54 C55 120.0 . . ?
C53 C54 H54 120.0 . . ?
C58 C53 C52 109.5(13) . . ?
C54 C53 C58 120.0 . . ?
C54 C53 C52 129.9(13) . . ?
C43 C42A H42D 109.5 . . ?
C43 C42A H42E 109.5 . . ?
C43 C42A H42F 109.5 . . ?
H42D C42A H42E 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?
C63 C62 H62 120.0 . . ?
C63 C62 C61 120.0 . . ?
C61 C62 H62 120.0 . . ?
C62 C63 H63 120.0 . . ?
C64 C63 C62 120.0 . . ?
C64 C63 H63 120.0 . . ?
C63 C64 H64 120.0 . . ?
C63 C64 C65 120.0 . . ?
C65 C64 H64 120.0 . . ?
C64 C65 H65 120.0 . . ?
C60 C65 C64 120.0 . . ?
C60 C65 H65 120.0 . . ?
C65 C60 C61 120.0 . . ?
C59 C60 C65 122.9(13) . . ?
C59 C60 C61 117.1(13) . . ?
C62 C61 H61 120.0 . . ?
C60 C61 C62 120.0 . . ?
C60 C61 H61 120.0 . . ?
C60 C59 H59A 109.5 . . ?
C60 C59 H59B 109.5 . . ?
C60 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C43B C45B H45A 109.5 . . ?
C43B C45B H45B 109.5 . . ?
C43B C45B H45C 109.5 . . ?
H45A C45B H45B 109.5 . . ?
H45A C45B H45C 109.5 . . ?
H45B C45B H45C 109.5 . . ?
C53 C52 H52A 109.5 . . ?
C53 C52 H52B 109.5 . . ?
C53 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
H45D C45A H45E 109.5 . . ?
H45D C45A H45F 109.5 . . ?
H45E C45A H45F 109.5 . . ?
C43A C45A H45D 109.5 . . ?
C43A C45A H45E 109.5 . . ?
C43A C45A H45F 109.5 . . ?
Si10 C43A H43C 104.8 . . ?
C45A C43A Si10 111.2(18) . . ?
C45A C43A H43C 104.8 . . ?
C44A C43A Si10 118.7(13) . . ?
C44A C43A C45A 111(2) . . ?
C44A C43A H43C 104.8 . . ?
C43A C44A H44D 109.5 . . ?
C43A C44A H44E 109.5 . . ?
C43A C44A H44F 109.5 . . ?
H44D C44A H44E 109.5 . . ?
H44D C44A H44F 109.5 . . ?
H44E C44A H44F 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
Si10 C46 H46 105.7 . . ?
C47 C46 Si10 116.1(4) . . ?
C47 C46 H46 105.7 . . ?
C48 C46 Si10 114.1(6) . . ?
C48 C46 C47 108.6(5) . . ?
C48 C46 H46 105.7 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?

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
Er1 C13 C14 K1 -106.47(11) . . . . ?
Er1 C13 C14 C15 -53.1(5) . . . . ?
Er1 C13 C12 K1 102.21(11) . . . . ?
Er1 C13 C12 Si10 -145.5(3) . . . . ?
Er1 C13 C12 C11 43.5(4) . . . . ?
Er1 C16 C15 K1 106.70(12) . . . . ?
Er1 C16 C15 C14 51.5(5) . . . . ?
Er1 C16 C9 K1 -103.18(10) . . . . ?
Er1 C16 C9 Si8 137.5(3) . . . . ?
Er1 C16 C9 C10 -42.3(4) . . . . ?
Er1 C15 C14 K1 108.04(11) . . . . ?
Er1 C15 C14 C13 54.2(5) . . . . ?
Er1 C4 C5 C6 44.1(5) . . . . ?
Er1 C4 C3 K1 -156.84(14) . . . 15_445 ?
Er1 C4 C3 C2 -52.9(5) . . . . ?
Er1 C7 C6 Si6 145.2(2) . . . . ?
Er1 C7 C6 C5 -43.5(4) . . . . ?
Er1 C7 C8 C1 51.6(6) . . . . ?
Er1 C5 C6 Si6 -146.3(3) . . . . ?
Er1 C5 C6 C7 42.5(4) . . . . ?
Er1 C9 C10 K1 -100.82(11) . . . . ?
Er1 C9 C10 C11 -53.0(5) . . . . ?
Er1 C11 C10 K1 100.48(11) . . . . ?
Er1 C11 C10 C9 54.2(6) . . . . ?
Er1 C11 C12 K1 -99.51(11) . . . . ?
Er1 C11 C12 Si10 144.7(3) . . . . ?
Er1 C11 C12 C13 -44.2(4) . . . . ?
Er1 C2 C3 K1 141.2(2) . . . 15_445 ?
Er1 C2 C3 C4 51.8(5) . . . . ?
Er1 C2 C1 Si7 146.7(3) . . . . ?
Er1 C2 C1 C8 -44.0(5) . . . . ?
Er1 C8 C1 Si7 -146.1(3) . . . . ?
Er1 C8 C1 C2 44.8(5) . . . . ?
K1 C13 C14 Er1 106.47(11) . . . . ?
K1 C13 C14 C15 53.4(5) . . . . ?
K1 C13 C12 Er1 -102.21(11) . . . . ?
K1 C13 C12 Si10 112.3(3) . . . . ?
K1 C13 C12 C11 -58.7(4) . . . . ?
K1 C16 C15 Er1 -106.70(12) . . . . ?
K1 C16 C15 C14 -55.2(5) . . . . ?
K1 C16 C9 Er1 103.18(10) . . . . ?
K1 C16 C9 Si8 -119.3(3) . . . . ?
K1 C16 C9 C10 60.9(4) . . . . ?
K1 C15 C14 Er1 -108.04(11) . . . . ?
K1 C15 C14 C13 -53.9(5) . . . . ?
K1 C4 C5 Er1 -141.8(2) 15_445 . . . ?
K1 C4 C5 C6 -97.7(5) 15_445 . . . ?
K1 C4 C3 Er1 156.84(14) 15_445 . . . ?
K1 C4 C3 C2 103.9(5) 15_445 . . . ?
K1 C9 C10 Er1 100.82(11) . . . . ?
K1 C9 C10 C11 47.9(6) . . . . ?
K1 C11 C10 Er1 -100.48(11) . . . . ?
K1 C11 C10 C9 -46.3(5) . . . . ?
K1 C11 C12 Er1 99.51(11) . . . . ?
K1 C11 C12 Si10 -115.8(3) . . . . ?
K1 C11 C12 C13 55.3(4) . . . . ?
Si8 C9 C10 Er1 -136.6(2) . . . . ?
Si8 C9 C10 K1 122.6(2) . . . . ?
Si8 C9 C10 C11 170.4(5) . . . . ?
C16 C15 C14 Er1 -52.7(5) . . . . ?
C16 C15 C14 K1 55.3(5) . . . . ?
C16 C15 C14 C13 1.4(9) . . . . ?
C16 C9 C10 Er1 43.2(5) . . . . ?
C16 C9 C10 K1 -57.6(4) . . . . ?
C16 C9 C10 C11 -9.8(9) . . . . ?
C15 C16 C9 Er1 46.1(5) . . . . ?
C15 C16 C9 K1 -57.0(5) . . . . ?
C15 C16 C9 Si8 -176.4(4) . . . . ?
C15 C16 C9 C10 3.8(8) . . . . ?
C4 C5 C6 Er1 -42.4(5) . . . . ?
C4 C5 C6 Si6 171.2(4) . . . . ?
C4 C5 C6 C7 0.1(8) . . . . ?
C14 C13 C12 Er1 -44.1(5) . . . . ?
C14 C13 C12 K1 58.1(5) . . . . ?
C14 C13 C12 Si10 170.4(4) . . . . ?
C14 C13 C12 C11 -0.6(8) . . . . ?
C7 C8 C1 Er1 -50.4(5) . . . . ?
C7 C8 C1 Si7 163.5(5) . . . . ?
C7 C8 C1 C2 -5.6(9) . . . . ?
C5 C4 C3 Er1 53.1(5) . . . . ?
C5 C4 C3 K1 -103.8(5) . . . 15_445 ?
C5 C4 C3 C2 0.1(8) . . . . ?
C6 C7 C8 Er1 -53.0(5) . . . . ?
C6 C7 C8 C1 -1.4(10) . . . . ?
C9 Si8 C35 C37 63.1(4) . . . . ?
C9 Si8 C35 C36 -171.4(4) . . . . ?
C9 C16 C15 Er1 -47.9(5) . . . . ?
C9 C16 C15 K1 58.8(5) . . . . ?
C9 C16 C15 C14 3.6(9) . . . . ?
C10 C11 C12 Er1 52.3(5) . . . . ?
C10 C11 C12 K1 -47.2(5) . . . . ?
C10 C11 C12 Si10 -163.0(5) . . . . ?
C10 C11 C12 C13 8.0(8) . . . . ?
C12 Si10 C49 C51 159.6(6) . . . . ?
C12 Si10 C49 C50 -75.4(6) . . . . ?
C12 Si10 C43B C44B -52.6(11) . . . . ?
C12 Si10 C43B C45B 69.7(9) . . . . ?
C12 C13 C14 Er1 46.0(5) . . . . ?
C12 C13 C14 K1 -60.5(5) . . . . ?
C12 C13 C14 C15 -7.1(9) . . . . ?
C12 C11 C10 Er1 -53.9(5) . . . . ?
C12 C11 C10 K1 46.6(5) . . . . ?
C12 C11 C10 C9 0.3(10) . . . . ?
C3 C4 C5 Er1 -51.6(5) . . . . ?
C3 C4 C5 C6 -7.5(8) . . . . ?
C3 C2 C1 Er1 42.4(5) . . . . ?
C3 C2 C1 Si7 -170.9(4) . . . . ?
C3 C2 C1 C8 -1.7(8) . . . . ?
C8 C7 C6 Er1 51.4(5) . . . . ?
C8 C7 C6 Si6 -163.3(5) . . . . ?
C8 C7 C6 C5 8.0(8) . . . . ?
C1 Si7 C23 C24 171.5(6) . . . . ?
C1 Si7 C23 C25 43.6(6) . . . . ?
C1 Si7 C20 C22 -70.6(5) . . . . ?
C1 Si7 C20 C21 162.4(5) . . . . ?
C1 Si7 C17 C19 -66.0(7) . . . . ?
C1 Si7 C17 C18 53.8(8) . . . . ?
C1 C2 C3 Er1 -43.8(5) . . . . ?
C1 C2 C3 K1 97.4(5) . . . 15_445 ?
C1 C2 C3 C4 8.0(8) . . . . ?
C49 Si10 C12 Er1 58.2(6) . . . . ?
C49 Si10 C12 K1 -123.7(3) . . . . ?
C49 Si10 C12 C13 155.1(4) . . . . ?
C49 Si10 C12 C11 -32.6(4) . . . . ?
C49 Si10 C43B C44B 66.1(10) . . . . ?
C49 Si10 C43B C45B -171.5(8) . . . . ?
C26 Si6 C6 Er1 54.9(4) . . . . ?
C26 Si6 C6 C7 -33.9(4) . . . . ?
C26 Si6 C6 C5 153.6(3) . . . . ?
C29 Si6 C6 Er1 170.6(4) . . . . ?
C29 Si6 C6 C7 81.9(3) . . . . ?
C29 Si6 C6 C5 -90.7(3) . . . . ?
C32 Si6 C6 Er1 -71.7(4) . . . . ?
C32 Si6 C6 C7 -160.5(3) . . . . ?
C32 Si6 C6 C5 26.9(4) . . . . ?
C43B Si10 C12 Er1 170.3(6) . . . . ?
C43B Si10 C12 K1 -11.6(5) . . . . ?
C43B Si10 C12 C13 -92.8(5) . . . . ?
C43B Si10 C12 C11 79.5(6) . . . . ?
C43B Si10 C49 C51 41.0(8) . . . . ?
C43B Si10 C49 C50 166.0(7) . . . . ?
C23 Si7 C1 Er1 152.1(5) . . . . ?
C23 Si7 C1 C2 56.2(4) . . . . ?
C23 Si7 C1 C8 -114.7(4) . . . . ?
C23 Si7 C20 C22 46.8(5) . . . . ?
C23 Si7 C20 C21 -80.2(6) . . . . ?
C23 Si7 C17 C19 177.4(6) . . . . ?
C23 Si7 C17 C18 -62.8(8) . . . . ?
C20 Si7 C1 Er1 -85.4(5) . . . . ?
C20 Si7 C1 C2 178.7(3) . . . . ?
C20 Si7 C1 C8 7.8(4) . . . . ?
C20 Si7 C23 C24 50.1(7) . . . . ?
C20 Si7 C23 C25 -77.7(5) . . . . ?
C20 Si7 C17 C19 56.3(7) . . . . ?
C20 Si7 C17 C18 176.1(7) . . . . ?
C17 Si7 C1 Er1 33.2(6) . . . . ?
C17 Si7 C1 C2 -62.7(4) . . . . ?
C17 Si7 C1 C8 126.4(4) . . . . ?
C17 Si7 C23 C24 -65.5(7) . . . . ?
C17 Si7 C23 C25 166.6(5) . . . . ?
C17 Si7 C20 C22 164.8(4) . . . . ?
C17 Si7 C20 C21 37.8(6) . . . . ?
C38 Si8 C9 Er1 -3.7(4) . . . . ?
C38 Si8 C9 K1 173.7(3) . . . . ?
C38 Si8 C9 C16 -99.4(4) . . . . ?
C38 Si8 C9 C10 80.4(4) . . . . ?
C38 Si8 C35 C37 -179.3(3) . . . . ?
C38 Si8 C35 C36 -53.8(4) . . . . ?
C35 Si8 C9 Er1 114.9(3) . . . . ?
C35 Si8 C9 K1 -67.7(3) . . . . ?
C35 Si8 C9 C16 19.1(4) . . . . ?
C35 Si8 C9 C10 -161.0(3) . . . . ?
C43 Si8 C9 Er1 -125.5(4) . . . . ?
C43 Si8 C9 K1 51.9(3) . . . . ?
C43 Si8 C9 C16 138.8(4) . . . . ?
C43 Si8 C9 C10 -41.4(4) . . . . ?
C43 Si8 C35 C37 -55.3(4) . . . . ?
C43 Si8 C35 C36 70.2(5) . . . . ?
C58 C57 C56 C55 0.0 . . . . ?
C57 C58 C53 C54 0.0 . . . . ?
C57 C58 C53 C52 -171.5(15) . . . . ?
C57 C56 C55 C54 0.0 . . . . ?
C56 C55 C54 C53 0.0 . . . . ?
C55 C54 C53 C58 0.0 . . . . ?
C55 C54 C53 C52 169.6(19) . . . . ?
C53 C58 C57 C56 0.0 . . . . ?
C62 C63 C64 C65 0.0 . . . . ?
C63 C62 C61 C60 0.0 . . . . ?
C63 C64 C65 C60 0.0 . . . . ?
C64 C65 C60 C61 0.0 . . . . ?
C64 C65 C60 C59 -179.5(15) . . . . ?
C65 C60 C61 C62 0.0 . . . . ?
C61 C62 C63 C64 0.0 . . . . ?
C59 C60 C61 C62 179.6(14) . . . . ?
C43A Si10 C12 Er1 -176.5(8) . . . . ?
C43A Si10 C12 K1 1.5(7) . . . . ?
C43A Si10 C12 C13 -79.7(7) . . . . ?
C43A Si10 C12 C11 92.6(7) . . . . ?
C43A Si10 C49 C51 47.4(9) . . . . ?
C43A Si10 C49 C50 172.4(7) . . . . ?
C46 Si10 C12 Er1 -69.1(5) . . . . ?
C46 Si10 C12 K1 108.9(3) . . . . ?
C46 Si10 C12 C13 27.7(4) . . . . ?
C46 Si10 C12 C11 -160.0(3) . . . . ?
C46 Si10 C49 C51 -74.0(7) . . . . ?
C46 Si10 C49 C50 51.0(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.826(7)
2 0.174(7)

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

data_ah141zkzk-2
_database_code_depnum_ccdc_archive 'CCDC 2282879'
loop_
_audit_author_name
_audit_author_address
'Luca Muenzfeld'
;Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2023-07-19 deposited with the CCDC.	2023-12-06 downloaded from the CCDC.
;
_audit_creation_date             2022-05-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
roesky@kit.edu
adrian.hauser@kit.edu
luca.muenzfeld@kit.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H96 Ce K Si4, 0.5(C4 H10 O)'
_chemical_formula_sum            'C54 H101 Ce K O0.50 Si4'
_chemical_formula_weight         1049.92
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   21.4286(5)
_cell_length_b                   15.4560(2)
_cell_length_c                   18.8223(4)
_cell_angle_alpha                90
_cell_angle_beta                 102.374(2)
_cell_angle_gamma                90
_cell_volume                     6089.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    88471
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.59
_cell_measurement_theta_min      1.64
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.926
_exptl_absorpt_correction_T_max  0.5591
_exptl_absorpt_correction_T_min  0.3735
_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, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark green'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.145
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2248
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 0 0.1690
1 0 0 0.2130
-1 0 4 0.2820
3 0 -5 0.2830
0 1 0 0.1270
0 -1 0 0.1070
-1 -10 -3 0.1330
-1 4 -3 0.2430
-4 0 3 0.2190
3 -5 7 0.2700

_exptl_crystal_size_max          0.565
_exptl_crystal_size_mid          0.394
_exptl_crystal_size_min          0.234
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            88420
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.541
_diffrn_reflns_theta_min         1.638
_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 0.996
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
 318 frames, detector distance = 100 mm
;
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.000
_diffrn_source_voltage           50
_reflns_d_resolution_high        0.721
_reflns_d_resolution_low         12.434
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_limit_h_max              26
_reflns_limit_h_min              -25
_reflns_limit_k_max              21
_reflns_limit_k_min              -21
_reflns_limit_l_max              25
_reflns_limit_l_min              -29
_reflns_number_gt                13243
_reflns_number_total             16911
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection       
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_data_reduction        
;
X-Area Integrate 1.73.1.0 (STOE, 2018)
X-Area LANA 1.73.2.0 (STOE, 2018)
;
_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 1.84, Darmstadt 2018
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.951
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     594
_refine_ls_number_reflns         16911
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0318
_refine_ls_restrained_S_all      1.040
_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)+(0.0479P)²+3.4460P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0806
_refine_ls_wR_factor_ref         0.0894
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: O1(0.5) C53(0.5) H53A(0.5) H53B(0.5) C55(0.5) H55A(0.5) H55B(0.5)
 C56(0.5) H56A(0.5) H56B(0.5) H56C(0.5) C54(0.5) H54A(0.5) H54B(0.5) H54C(0.5)
3.a Ternary CH refined with riding coordinates:
 C29(H29), C32(H32), C23(H23), C44(H44), C50(H50), C41(H41), C17(H17),
 C38(H38), C35(H35), C26(H26), C20(H20), C47(H47)
3.b Secondary CH2 refined with riding coordinates:
 C53(H53A,H53B), C55(H55A,H55B)
3.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C5(H5), C4(H4), C11(H11), C2(H2), C7(H7), C16(H16),
 C10(H10), C8(H8), C3(H3), C15(H15)
3.d Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C52(H52A,H52B,H52C), C31(H31A,H31B,H31C), C30(H30A,H30B,
 H30C), C37(H37A,H37B,H37C), C43(H43A,H43B,H43C), C28(H28A,H28B,H28C), C51(H51A,
 H51B,H51C), C21(H21A,H21B,H21C), C33(H33A,H33B,H33C), C18(H18A,H18B,H18C),
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C45(H45A,H45B,H45C), C22(H22A,H22B,
 H22C), C27(H27A,H27B,H27C), C39(H39A,H39B,H39C), C46(H46A,H46B,H46C), C19(H19A,
 H19B,H19C), C42(H42A,H42B,H42C), C48(H48A,H48B,H48C), C40(H40A,H40B,H40C),
 C36(H36A,H36B,H36C), C49(H49A,H49B,H49C), C56(H56A,H56B,H56C), C54(H54A,H54B,
 H54C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce 0.24684(2) 0.33877(2) 0.51566(2) 0.01957(4) Uani 1 1 d . . . . .
K1 K 0.22119(3) 0.25842(5) 0.74022(3) 0.04291(14) Uani 1 1 d . . . . .
Si1 Si 0.27386(3) 0.53373(4) 0.69179(3) 0.02476(12) Uani 1 1 d . . . . .
Si2 Si 0.07335(3) 0.19472(4) 0.55374(3) 0.02479(12) Uani 1 1 d . . . . .
Si3 Si 0.43799(3) 0.28958(4) 0.46611(3) 0.02665(13) Uani 1 1 d . . . . .
Si4 Si 0.17220(3) 0.55520(4) 0.36137(3) 0.02866(13) Uani 1 1 d . . . . .
C12 C 0.18706(10) 0.28591(14) 0.38042(11) 0.0218(4) Uani 1 1 d . . . . .
H12 H 0.149128 0.255224 0.365941 0.026 Uiso 1 1 calc R U . . .
C9 C 0.34899(10) 0.31428(15) 0.44507(11) 0.0236(4) Uani 1 1 d . . . . .
C13 C 0.17751(10) 0.37669(15) 0.37665(11) 0.0241(4) Uani 1 1 d . . . . .
H13 H 0.135145 0.390777 0.356946 0.029 Uiso 1 1 calc R U . . .
C5 C 0.20726(10) 0.19688(14) 0.58608(11) 0.0231(4) Uani 1 1 d . . . . .
H5 H 0.196271 0.141100 0.569467 0.028 Uiso 1 1 calc R U . . .
C4 C 0.27364(10) 0.20505(14) 0.61446(11) 0.0231(4) Uani 1 1 d . . . . .
H4 H 0.295523 0.153631 0.611674 0.028 Uiso 1 1 calc R U . . .
C11 C 0.24072(10) 0.23102(14) 0.40102(11) 0.0219(4) Uani 1 1 d . . . . .
H11 H 0.229417 0.172846 0.397154 0.026 Uiso 1 1 calc R U . . .
C2 C 0.30727(10) 0.36078(14) 0.66320(11) 0.0235(4) Uani 1 1 d . . . . .
H2 H 0.345819 0.385722 0.686164 0.028 Uiso 1 1 calc R U . . .
C6 C 0.15292(10) 0.25213(14) 0.57641(11) 0.0229(4) Uani 1 1 d . . . . .
C7 C 0.14838(10) 0.34200(14) 0.59119(11) 0.0228(4) Uani 1 1 d . . . . .
H7 H 0.106551 0.361609 0.576663 0.027 Uiso 1 1 calc R U . . .
C16 C 0.33544(10) 0.40458(15) 0.44481(12) 0.0247(4) Uani 1 1 d . . . . .
H16 H 0.372311 0.436138 0.463213 0.030 Uiso 1 1 calc R U . . .
C10 C 0.30760(10) 0.24266(14) 0.42615(11) 0.0230(4) Uani 1 1 d . . . . .
H10 H 0.329579 0.190364 0.431466 0.028 Uiso 1 1 calc R U . . .
C1 C 0.25605(10) 0.42041(14) 0.65423(11) 0.0226(4) Uani 1 1 d . . . . .
C8 C 0.18999(10) 0.40970(14) 0.62188(11) 0.0224(4) Uani 1 1 d . . . . .
H8 H 0.168101 0.461823 0.620593 0.027 Uiso 1 1 calc R U . . .
C14 C 0.21553(10) 0.45122(14) 0.39501(11) 0.0243(4) Uani 1 1 d . . . . .
C3 C 0.31457(10) 0.27264(14) 0.64598(11) 0.0237(4) Uani 1 1 d . . . . .
H3 H 0.356979 0.254896 0.658639 0.028 Uiso 1 1 calc R U . . .
C29 C 0.00810(10) 0.26963(15) 0.50368(12) 0.0264(4) Uani 1 1 d . . . . .
H29 H 0.003058 0.315167 0.538245 0.032 Uiso 1 1 calc R U . . .
C15 C 0.28222(10) 0.45981(14) 0.42467(11) 0.0247(4) Uani 1 1 d . . . . .
H15 H 0.293795 0.517511 0.433011 0.030 Uiso 1 1 calc R U . . .
C32 C 0.05646(11) 0.16491(17) 0.64615(14) 0.0331(5) Uani 1 1 d . . . . .
H32 H 0.095029 0.135448 0.672474 0.040 Uiso 1 1 calc R U . . .
C23 C 0.27697(13) 0.60897(17) 0.61301(14) 0.0356(5) Uani 1 1 d . . . . .
H23 H 0.241780 0.591473 0.573232 0.043 Uiso 1 1 calc R U . . .
C44 C 0.22265(13) 0.65390(16) 0.39727(15) 0.0363(5) Uani 1 1 d . . . . .
H44 H 0.242788 0.640731 0.447926 0.044 Uiso 1 1 calc R U . . .
C50 C 0.09247(12) 0.56785(17) 0.38977(14) 0.0349(5) Uani 1 1 d . . . . .
H50 H 0.082955 0.629918 0.386146 0.042 Uiso 1 1 calc R U . . .
C41 C 0.48194(11) 0.36891(18) 0.53697(13) 0.0323(5) Uani 1 1 d . . . . .
H41 H 0.475125 0.426442 0.514770 0.039 Uiso 1 1 calc R U . . .
C34 C 0.04791(13) 0.2435(2) 0.69294(14) 0.0415(6) Uani 1 1 d . . . . .
H34A H 0.082626 0.283112 0.694294 0.062 Uiso 1 1 calc R U . . .
H34B H 0.047476 0.224662 0.741446 0.062 Uiso 1 1 calc R U . . .
H34C H 0.008277 0.271756 0.672373 0.062 Uiso 1 1 calc R U . . .
C52 C 0.09894(13) 0.54519(18) 0.47012(15) 0.0401(6) Uani 1 1 d . . . . .
H52A H 0.110595 0.485399 0.477715 0.060 Uiso 1 1 calc R U . . .
H52B H 0.058922 0.555167 0.483893 0.060 Uiso 1 1 calc R U . . .
H52C H 0.131360 0.580783 0.499178 0.060 Uiso 1 1 calc R U . . .
C17 C 0.20975(12) 0.56904(17) 0.74262(14) 0.0360(5) Uani 1 1 d . . . . .
H17 H 0.229422 0.614759 0.776110 0.043 Uiso 1 1 calc R U . . .
C31 C 0.02288(13) 0.31533(18) 0.43745(14) 0.0375(6) Uani 1 1 d . . . . .
H31A H 0.064519 0.341174 0.450202 0.056 Uiso 1 1 calc R U . . .
H31B H -0.008478 0.359482 0.421364 0.056 Uiso 1 1 calc R U . . .
H31C H 0.021902 0.274125 0.399065 0.056 Uiso 1 1 calc R U . . .
C38 C 0.46901(12) 0.30776(19) 0.38005(14) 0.0357(5) Uani 1 1 d . . . . .
H38 H 0.514387 0.292145 0.391452 0.043 Uiso 1 1 calc R U . . .
C35 C 0.45412(12) 0.17144(16) 0.49255(14) 0.0335(5) Uani 1 1 d . . . . .
H35 H 0.425607 0.137507 0.455113 0.040 Uiso 1 1 calc R U . . .
C30 C -0.05720(11) 0.22500(18) 0.48119(15) 0.0372(6) Uani 1 1 d . . . . .
H30A H -0.055072 0.181030 0.445764 0.056 Uiso 1 1 calc R U . . .
H30B H -0.088982 0.266972 0.460613 0.056 Uiso 1 1 calc R U . . .
H30C H -0.068356 0.199107 0.523136 0.056 Uiso 1 1 calc R U . . .
C37 C 0.43764(15) 0.14596(19) 0.56485(17) 0.0463(7) Uani 1 1 d . . . . .
H37A H 0.466360 0.174432 0.604026 0.069 Uiso 1 1 calc R U . . .
H37B H 0.441679 0.084426 0.571151 0.069 Uiso 1 1 calc R U . . .
H37C H 0.394552 0.163012 0.564770 0.069 Uiso 1 1 calc R U . . .
C26 C 0.07169(11) 0.09074(15) 0.49903(15) 0.0338(5) Uani 1 1 d . . . . .
H26 H 0.026611 0.073727 0.486378 0.041 Uiso 1 1 calc R U . . .
C20 C 0.35492(12) 0.53664(17) 0.75761(14) 0.0381(6) Uani 1 1 d . . . . .
H20 H 0.385804 0.513709 0.730839 0.046 Uiso 1 1 calc R U . . .
C43 C 0.45617(13) 0.3730(2) 0.60644(15) 0.0428(6) Uani 1 1 d . . . . .
H43A H 0.410710 0.381135 0.594119 0.064 Uiso 1 1 calc R U . . .
H43B H 0.475673 0.420570 0.635844 0.064 Uiso 1 1 calc R U . . .
H43C H 0.465916 0.320007 0.633053 0.064 Uiso 1 1 calc R U . . .
C28 C 0.10676(14) 0.01255(18) 0.5401(2) 0.0540(8) Uani 1 1 d . . . . .
H28A H 0.152062 0.021057 0.547288 0.081 Uiso 1 1 calc R U . . .
H28B H 0.094854 -0.039083 0.512094 0.081 Uiso 1 1 calc R U . . .
H28C H 0.095217 0.006946 0.586399 0.081 Uiso 1 1 calc R U . . .
C47 C 0.15553(15) 0.5482(2) 0.25848(14) 0.0454(7) Uani 1 1 d . . . . .
H47 H 0.123075 0.503025 0.244662 0.054 Uiso 1 1 calc R U . . .
C51 C 0.03469(13) 0.5238(2) 0.34253(17) 0.0454(7) Uani 1 1 d . . . . .
H51A H 0.027521 0.546830 0.294097 0.068 Uiso 1 1 calc R U . . .
H51B H -0.002267 0.534031 0.362521 0.068 Uiso 1 1 calc R U . . .
H51C H 0.042371 0.462670 0.341175 0.068 Uiso 1 1 calc R U . . .
C21 C 0.36024(16) 0.4797(2) 0.82477(15) 0.0518(8) Uani 1 1 d . . . . .
H21A H 0.334061 0.503184 0.855567 0.078 Uiso 1 1 calc R U . . .
H21B H 0.403917 0.477896 0.850902 0.078 Uiso 1 1 calc R U . . .
H21C H 0.346078 0.422235 0.810127 0.078 Uiso 1 1 calc R U . . .
C33 C 0.00102(14) 0.1006(2) 0.64541(17) 0.0517(8) Uani 1 1 d . . . . .
H33A H -0.038848 0.128236 0.624622 0.078 Uiso 1 1 calc R U . . .
H33B H 0.000963 0.082937 0.694279 0.078 Uiso 1 1 calc R U . . .
H33C H 0.006538 0.050878 0.616864 0.078 Uiso 1 1 calc R U . . .
C18 C 0.19153(17) 0.4976(2) 0.79045(17) 0.0573(8) Uani 1 1 d . . . . .
H18A H 0.168369 0.453130 0.760219 0.086 Uiso 1 1 calc R U . . .
H18B H 0.165213 0.521370 0.820968 0.086 Uiso 1 1 calc R U . . .
H18C H 0.229539 0.473429 0.820220 0.086 Uiso 1 1 calc R U . . .
C24 C 0.33815(13) 0.5939(2) 0.58580(16) 0.0463(7) Uani 1 1 d . . . . .
H24A H 0.374066 0.614453 0.621436 0.070 Uiso 1 1 calc R U . . .
H24B H 0.335826 0.624682 0.540987 0.070 Uiso 1 1 calc R U . . .
H24C H 0.343096 0.533208 0.577824 0.070 Uiso 1 1 calc R U . . .
C25 C 0.26851(18) 0.7066(2) 0.6237(2) 0.0597(9) Uani 1 1 d . . . . .
H25A H 0.227651 0.716997 0.635252 0.090 Uiso 1 1 calc R U . . .
H25B H 0.270901 0.736679 0.579754 0.090 Uiso 1 1 calc R U . . .
H25C H 0.301702 0.726941 0.662766 0.090 Uiso 1 1 calc R U . . .
C45 C 0.27727(15) 0.6740(2) 0.35917(19) 0.0501(7) Uani 1 1 d . . . . .
H45A H 0.302840 0.623143 0.358676 0.075 Uiso 1 1 calc R U . . .
H45B H 0.303275 0.719491 0.384807 0.075 Uiso 1 1 calc R U . . .
H45C H 0.259951 0.692148 0.310115 0.075 Uiso 1 1 calc R U . . .
C22 C 0.37719(15) 0.6295(2) 0.78076(19) 0.0570(9) Uani 1 1 d . . . . .
H22A H 0.376266 0.664131 0.738226 0.085 Uiso 1 1 calc R U . . .
H22B H 0.419946 0.627739 0.809583 0.085 Uiso 1 1 calc R U . . .
H22C H 0.349183 0.654191 0.808841 0.085 Uiso 1 1 calc R U . . .
C27 C 0.09143(14) 0.1023(2) 0.42612(18) 0.0498(8) Uani 1 1 d . . . . .
H27A H 0.063348 0.142996 0.396731 0.075 Uiso 1 1 calc R U . . .
H27B H 0.088814 0.047630 0.401401 0.075 Uiso 1 1 calc R U . . .
H27C H 0.134513 0.123421 0.434485 0.075 Uiso 1 1 calc R U . . .
C39 C 0.43656(15) 0.2489(3) 0.31808(16) 0.0550(8) Uani 1 1 d . . . . .
H39A H 0.444388 0.189530 0.332296 0.082 Uiso 1 1 calc R U . . .
H39B H 0.453462 0.260343 0.275741 0.082 Uiso 1 1 calc R U . . .
H39C H 0.391387 0.259648 0.307198 0.082 Uiso 1 1 calc R U . . .
C46 C 0.18389(16) 0.73748(19) 0.3994(2) 0.0583(9) Uani 1 1 d . . . . .
H46A H 0.159751 0.750264 0.351398 0.087 Uiso 1 1 calc R U . . .
H46B H 0.212519 0.784476 0.416277 0.087 Uiso 1 1 calc R U . . .
H46C H 0.155265 0.729766 0.431721 0.087 Uiso 1 1 calc R U . . .
C19 C 0.14733(14) 0.6082(2) 0.69792(18) 0.0506(7) Uani 1 1 d . . . . .
H19A H 0.157347 0.650486 0.664724 0.076 Uiso 1 1 calc R U . . .
H19B H 0.124057 0.635258 0.730156 0.076 Uiso 1 1 calc R U . . .
H19C H 0.121746 0.563148 0.671075 0.076 Uiso 1 1 calc R U . . .
C42 C 0.55469(13) 0.3550(2) 0.55646(18) 0.0542(8) Uani 1 1 d . . . . .
H42A H 0.564241 0.303405 0.585128 0.081 Uiso 1 1 calc R U . . .
H42B H 0.574777 0.403711 0.583776 0.081 Uiso 1 1 calc R U . . .
H42C H 0.570451 0.349198 0.512649 0.081 Uiso 1 1 calc R U . . .
C48 C 0.1268(2) 0.6312(2) 0.22007(18) 0.0653(10) Uani 1 1 d . . . . .
H48A H 0.090766 0.648893 0.239366 0.098 Uiso 1 1 calc R U . . .
H48B H 0.113163 0.620523 0.168844 0.098 Uiso 1 1 calc R U . . .
H48C H 0.158401 0.676212 0.227996 0.098 Uiso 1 1 calc R U . . .
C40 C 0.46506(18) 0.4026(2) 0.35501(19) 0.0614(9) Uani 1 1 d . . . . .
H40A H 0.421151 0.420418 0.342971 0.092 Uiso 1 1 calc R U . . .
H40B H 0.483406 0.408146 0.312962 0.092 Uiso 1 1 calc R U . . .
H40C H 0.488172 0.438386 0.393449 0.092 Uiso 1 1 calc R U . . .
O1 O 0.35086(19) -0.0694(3) 0.60479(18) 0.0549(12) Uani 0.5 1 d . . P . .
C36 C 0.52228(14) 0.1411(2) 0.49148(19) 0.0523(8) Uani 1 1 d . . . . .
H36A H 0.531247 0.152684 0.444547 0.078 Uiso 1 1 calc R U . . .
H36B H 0.525832 0.080149 0.501131 0.078 Uiso 1 1 calc R U . . .
H36C H 0.552319 0.171685 0.528074 0.078 Uiso 1 1 calc R U . . .
C49 C 0.21433(19) 0.5183(3) 0.22953(16) 0.0635(10) Uani 1 1 d . . . . .
H49A H 0.246522 0.562564 0.238656 0.095 Uiso 1 1 calc R U . . .
H49B H 0.201884 0.507941 0.178157 0.095 Uiso 1 1 calc R U . . .
H49C H 0.231098 0.466022 0.253817 0.095 Uiso 1 1 calc R U . . .
C53 C 0.3011(4) -0.0548(5) 0.5617(4) 0.070(2) Uani 0.5 1 d . . P . .
H53A H 0.280894 -0.011472 0.586426 0.085 Uiso 0.5 1 calc R U P . .
H53B H 0.276633 -0.107292 0.563392 0.085 Uiso 0.5 1 calc R U P . .
C55 C 0.3708(4) -0.0764(7) 0.6736(4) 0.081(3) Uani 0.5 1 d . . P . .
H55A H 0.370897 -0.016891 0.689902 0.098 Uiso 0.5 1 calc R U P . .
H55B H 0.334841 -0.103149 0.688697 0.098 Uiso 0.5 1 calc R U P . .
C56 C 0.4164(5) -0.1073(8) 0.7159(4) 0.120(4) Uani 0.5 1 d . . P . .
H56A H 0.422769 -0.165907 0.702152 0.180 Uiso 0.5 1 calc R U P . .
H56B H 0.408454 -0.106385 0.764192 0.180 Uiso 0.5 1 calc R U P . .
H56C H 0.453970 -0.073901 0.714770 0.180 Uiso 0.5 1 calc R U P . .
C54 C 0.2844(4) -0.0315(6) 0.4931(3) 0.070(2) Uani 0.5 1 d . . P . .
H54A H 0.277318 -0.082141 0.462857 0.105 Uiso 0.5 1 calc R U P . .
H54B H 0.317867 0.002622 0.480428 0.105 Uiso 0.5 1 calc R U P . .
H54C H 0.245860 0.002030 0.485775 0.105 Uiso 0.5 1 calc R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ce1 C12 2.719(2) . ?
Ce1 C9 2.819(2) . ?
Ce1 C13 2.780(2) . ?
Ce1 C5 2.787(2) . ?
Ce1 C4 2.757(2) . ?
Ce1 C11 2.707(2) . ?
Ce1 C2 2.822(2) . ?
Ce1 C6 2.853(2) . ?
Ce1 C7 2.786(2) . ?
Ce1 C16 2.739(2) . ?
Ce1 C10 2.771(2) . ?
Ce1 C1 2.866(2) . ?
Ce1 C8 2.780(2) . ?
Ce1 C14 2.824(2) . ?
Ce1 C3 2.764(2) . ?
Ce1 C15 2.750(2) . ?
K1 C12 2.966(2) 4_566 ?
K1 C5 3.007(2) . ?
K1 C4 2.947(2) . ?
K1 C11 2.970(2) 4_566 ?
K1 C2 3.025(2) . ?
K1 C6 3.118(2) . ?
K1 C7 3.177(2) . ?
K1 C1 3.157(2) . ?
K1 C8 3.199(2) . ?
K1 C3 2.953(2) . ?
Si1 C1 1.897(2) . ?
Si1 C23 1.897(3) . ?
Si1 C17 1.914(3) . ?
Si1 C20 1.906(2) . ?
Si2 C6 1.888(2) . ?
Si2 C29 1.902(2) . ?
Si2 C32 1.907(3) . ?
Si2 C26 1.905(2) . ?
Si3 C9 1.902(2) . ?
Si3 C41 1.905(2) . ?
Si3 C38 1.899(3) . ?
Si3 C35 1.905(3) . ?
Si4 C14 1.896(2) . ?
Si4 C44 1.908(3) . ?
Si4 C50 1.906(3) . ?
Si4 C47 1.895(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.417(3) . ?
C12 C11 1.415(3) . ?
C9 C16 1.425(3) . ?
C9 C10 1.415(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.410(3) . ?
C5 H5 0.9300 . ?
C5 C4 1.414(3) . ?
C5 C6 1.424(3) . ?
C4 H4 0.9300 . ?
C4 C3 1.411(3) . ?
C11 H11 0.9300 . ?
C11 C10 1.421(3) . ?
C2 H2 0.9300 . ?
C2 C1 1.415(3) . ?
C2 C3 1.417(3) . ?
C6 C7 1.424(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.415(3) . ?
C16 H16 0.9300 . ?
C16 C15 1.410(3) . ?
C10 H10 0.9300 . ?
C1 C8 1.426(3) . ?
C8 H8 0.9300 . ?
C14 C15 1.425(3) . ?
C3 H3 0.9300 . ?
C29 H29 0.9800 . ?
C29 C31 1.524(3) . ?
C29 C30 1.536(3) . ?
C15 H15 0.9300 . ?
C32 H32 0.9800 . ?
C32 C34 1.534(4) . ?
C32 C33 1.546(4) . ?
C23 H23 0.9800 . ?
C23 C24 1.524(4) . ?
C23 C25 1.538(4) . ?
C44 H44 0.9800 . ?
C44 C45 1.530(4) . ?
C44 C46 1.541(4) . ?
C50 H50 0.9800 . ?
C50 C52 1.529(4) . ?
C50 C51 1.522(4) . ?
C41 H41 0.9800 . ?
C41 C43 1.526(4) . ?
C41 C42 1.538(3) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C17 H17 0.9800 . ?
C17 C18 1.527(4) . ?
C17 C19 1.543(4) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C38 H38 0.9800 . ?
C38 C39 1.525(4) . ?
C38 C40 1.536(4) . ?
C35 H35 0.9800 . ?
C35 C37 1.529(4) . ?
C35 C36 1.538(4) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C26 H26 0.9800 . ?
C26 C28 1.541(4) . ?
C26 C27 1.531(4) . ?
C20 H20 0.9800 . ?
C20 C21 1.524(4) . ?
C20 C22 1.545(4) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C47 H47 0.9800 . ?
C47 C48 1.536(4) . ?
C47 C49 1.546(5) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
O1 C53 1.214(7) . ?
O1 C55 1.278(8) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 C54 1.315(9) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 C56 1.218(10) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?

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
C12 Ce1 C9 77.05(6) . . ?
C12 Ce1 C13 29.85(7) . . ?
C12 Ce1 C5 94.50(6) . . ?
C12 Ce1 C4 113.24(6) . . ?
C12 Ce1 C2 169.26(6) . . ?
C12 Ce1 C6 90.17(6) . . ?
C12 Ce1 C7 103.10(6) . . ?
C12 Ce1 C16 83.82(6) . . ?
C12 Ce1 C10 57.19(6) . . ?
C12 Ce1 C1 155.67(6) . . ?
C12 Ce1 C8 126.93(6) . . ?
C12 Ce1 C14 56.56(6) . . ?
C12 Ce1 C3 140.55(7) . . ?
C12 Ce1 C15 76.04(6) . . ?
C9 Ce1 C2 103.95(6) . . ?
C9 Ce1 C6 144.26(6) . . ?
C9 Ce1 C1 125.39(6) . . ?
C9 Ce1 C14 77.19(6) . . ?
C13 Ce1 C9 84.09(6) . . ?
C13 Ce1 C5 117.24(6) . . ?
C13 Ce1 C2 160.16(7) . . ?
C13 Ce1 C6 101.28(6) . . ?
C13 Ce1 C7 99.56(6) . . ?
C13 Ce1 C1 133.02(6) . . ?
C13 Ce1 C14 29.14(6) . . ?
C5 Ce1 C9 117.69(6) . . ?
C5 Ce1 C2 75.47(6) . . ?
C5 Ce1 C6 29.22(6) . . ?
C5 Ce1 C1 83.24(6) . . ?
C5 Ce1 C14 145.35(6) . . ?
C4 Ce1 C9 98.44(6) . . ?
C4 Ce1 C13 141.70(7) . . ?
C4 Ce1 C5 29.54(6) . . ?
C4 Ce1 C2 56.03(6) . . ?
C4 Ce1 C6 55.99(6) . . ?
C4 Ce1 C7 74.95(6) . . ?
C4 Ce1 C10 87.20(6) . . ?
C4 Ce1 C1 75.67(6) . . ?
C4 Ce1 C8 82.56(6) . . ?
C4 Ce1 C14 169.41(6) . . ?
C4 Ce1 C3 29.60(6) . . ?
C11 Ce1 C12 30.23(6) . . ?
C11 Ce1 C9 56.73(6) . . ?
C11 Ce1 C13 56.95(6) . . ?
C11 Ce1 C5 85.83(6) . . ?
C11 Ce1 C4 92.52(6) . . ?
C11 Ce1 C2 142.41(6) . . ?
C11 Ce1 C6 96.48(6) . . ?
C11 Ce1 C7 120.35(6) . . ?
C11 Ce1 C16 76.14(6) . . ?
C11 Ce1 C10 30.04(6) . . ?
C11 Ce1 C1 168.13(6) . . ?
C11 Ce1 C8 149.57(6) . . ?
C11 Ce1 C14 77.00(6) . . ?
C11 Ce1 C3 113.98(6) . . ?
C11 Ce1 C15 83.96(6) . . ?
C2 Ce1 C6 82.91(6) . . ?
C2 Ce1 C1 28.80(6) . . ?
C2 Ce1 C14 134.19(6) . . ?
C6 Ce1 C1 76.04(6) . . ?
C7 Ce1 C9 172.96(7) . . ?
C7 Ce1 C5 55.28(6) . . ?
C7 Ce1 C2 74.56(6) . . ?
C7 Ce1 C6 29.23(6) . . ?
C7 Ce1 C1 55.92(6) . . ?
C7 Ce1 C14 108.90(6) . . ?
C16 Ce1 C9 29.67(7) . . ?
C16 Ce1 C13 75.51(6) . . ?
C16 Ce1 C5 146.83(7) . . ?
C16 Ce1 C4 122.74(6) . . ?
C16 Ce1 C2 102.39(6) . . ?
C16 Ce1 C6 172.59(6) . . ?
C16 Ce1 C7 157.16(6) . . ?
C16 Ce1 C10 55.81(7) . . ?
C16 Ce1 C1 111.09(6) . . ?
C16 Ce1 C8 131.30(6) . . ?
C16 Ce1 C14 56.63(6) . . ?
C16 Ce1 C3 106.41(6) . . ?
C16 Ce1 C15 29.76(6) . . ?
C10 Ce1 C9 29.32(6) . . ?
C10 Ce1 C13 76.51(6) . . ?
C10 Ce1 C5 95.62(6) . . ?
C10 Ce1 C2 119.12(6) . . ?
C10 Ce1 C6 117.12(6) . . ?
C10 Ce1 C7 145.66(6) . . ?
C10 Ce1 C1 147.10(6) . . ?
C10 Ce1 C8 169.75(6) . . ?
C10 Ce1 C14 84.41(6) . . ?
C8 Ce1 C9 153.66(6) . . ?
C8 Ce1 C13 111.44(6) . . ?
C8 Ce1 C5 75.13(6) . . ?
C8 Ce1 C2 54.83(6) . . ?
C8 Ce1 C6 56.03(6) . . ?
C8 Ce1 C7 29.46(6) . . ?
C8 Ce1 C1 29.20(6) . . ?
C8 Ce1 C14 105.69(6) . . ?
C14 Ce1 C6 123.01(6) . . ?
C14 Ce1 C1 114.77(6) . . ?
C3 Ce1 C9 93.18(6) . . ?
C3 Ce1 C13 170.40(7) . . ?
C3 Ce1 C5 56.12(6) . . ?
C3 Ce1 C2 29.36(6) . . ?
C3 Ce1 C6 75.65(6) . . ?
C3 Ce1 C7 82.24(6) . . ?
C3 Ce1 C10 96.64(6) . . ?
C3 Ce1 C1 55.57(6) . . ?
C3 Ce1 C8 74.65(6) . . ?
C3 Ce1 C14 158.46(6) . . ?
C15 Ce1 C9 56.79(7) . . ?
C15 Ce1 C13 55.50(6) . . ?
C15 Ce1 C5 169.73(6) . . ?
C15 Ce1 C4 152.19(6) . . ?
C15 Ce1 C2 113.66(6) . . ?
C15 Ce1 C6 151.79(6) . . ?
C15 Ce1 C7 130.21(6) . . ?
C15 Ce1 C10 75.99(7) . . ?
C15 Ce1 C1 107.03(6) . . ?
C15 Ce1 C8 113.67(6) . . ?
C15 Ce1 C14 29.58(6) . . ?
C15 Ce1 C3 129.92(6) . . ?
C12 K1 C5 142.48(6) 4_566 . ?
C12 K1 C11 27.58(6) 4_566 4_566 ?
C12 K1 C2 147.05(6) 4_566 . ?
C12 K1 C6 136.03(6) 4_566 . ?
C12 K1 C7 135.35(6) 4_566 . ?
C12 K1 C1 140.36(6) 4_566 . ?
C12 K1 C8 137.20(6) 4_566 . ?
C5 K1 C2 69.37(6) . . ?
C5 K1 C6 26.81(6) . . ?
C5 K1 C7 49.33(6) . . ?
C5 K1 C1 75.03(6) . . ?
C5 K1 C8 66.22(6) . . ?
C4 K1 C12 149.22(6) . 4_566 ?
C4 K1 C5 27.45(6) . . ?
C4 K1 C11 147.05(6) . 4_566 ?
C4 K1 C2 52.04(6) . . ?
C4 K1 C6 51.39(6) . . ?
C4 K1 C7 66.69(6) . . ?
C4 K1 C1 68.73(6) . . ?
C4 K1 C8 72.79(6) . . ?
C4 K1 C3 27.66(6) . . ?
C11 K1 C5 164.58(7) 4_566 . ?
C11 K1 C2 119.50(6) 4_566 . ?
C11 K1 C6 160.60(6) 4_566 . ?
C11 K1 C7 144.36(6) 4_566 . ?
C11 K1 C1 118.80(6) 4_566 . ?
C11 K1 C8 129.21(6) 4_566 . ?
C2 K1 C6 75.38(5) . . ?
C2 K1 C7 66.35(6) . . ?
C2 K1 C1 26.36(6) . . ?
C2 K1 C8 48.86(6) . . ?
C6 K1 C7 26.12(5) . . ?
C6 K1 C1 68.30(5) . . ?
C6 K1 C8 49.51(5) . . ?
C7 K1 C8 25.64(5) . . ?
C1 K1 C7 49.48(5) . . ?
C1 K1 C8 25.91(5) . . ?
C3 K1 C12 151.61(6) . 4_566 ?
C3 K1 C5 51.96(6) . . ?
C3 K1 C11 129.97(6) . 4_566 ?
C3 K1 C2 27.38(6) . . ?
C3 K1 C6 69.09(6) . . ?
C3 K1 C7 72.97(6) . . ?
C3 K1 C1 50.78(6) . . ?
C3 K1 C8 66.10(6) . . ?
C1 Si1 C23 108.22(10) . . ?
C1 Si1 C17 109.94(10) . . ?
C1 Si1 C20 110.28(11) . . ?
C23 Si1 C17 111.42(12) . . ?
C23 Si1 C20 108.29(12) . . ?
C20 Si1 C17 108.67(12) . . ?
C6 Si2 C29 110.99(10) . . ?
C6 Si2 C32 104.24(10) . . ?
C6 Si2 C26 115.47(10) . . ?
C29 Si2 C32 109.62(11) . . ?
C29 Si2 C26 108.61(11) . . ?
C26 Si2 C32 107.70(12) . . ?
C9 Si3 C41 109.86(11) . . ?
C9 Si3 C35 111.38(11) . . ?
C38 Si3 C9 108.15(11) . . ?
C38 Si3 C41 106.92(11) . . ?
C38 Si3 C35 106.72(12) . . ?
C35 Si3 C41 113.53(12) . . ?
C14 Si4 C44 111.08(11) . . ?
C14 Si4 C50 113.42(11) . . ?
C50 Si4 C44 107.01(12) . . ?
C47 Si4 C14 105.32(11) . . ?
C47 Si4 C44 112.10(14) . . ?
C47 Si4 C50 107.96(13) . . ?
Ce1 C12 K1 138.25(8) . 4_565 ?
Ce1 C12 H12 129.4 . . ?
K1 C12 H12 89.3 4_565 . ?
C13 C12 Ce1 77.49(12) . . ?
C13 C12 K1 104.16(13) . 4_565 ?
C13 C12 H12 112.5 . . ?
C11 C12 Ce1 74.41(11) . . ?
C11 C12 K1 76.37(12) . 4_565 ?
C11 C12 H12 112.5 . . ?
C11 C12 C13 135.0(2) . . ?
Si3 C9 Ce1 140.74(10) . . ?
C16 C9 Ce1 72.07(12) . . ?
C16 C9 Si3 113.06(15) . . ?
C10 C9 Ce1 73.48(12) . . ?
C10 C9 Si3 116.21(16) . . ?
C10 C9 C16 130.45(19) . . ?
Ce1 C13 H13 134.7 . . ?
C12 C13 Ce1 72.66(11) . . ?
C12 C13 H13 111.7 . . ?
C14 C13 Ce1 77.15(12) . . ?
C14 C13 C12 136.6(2) . . ?
C14 C13 H13 111.7 . . ?
Ce1 C5 K1 103.45(7) . . ?
Ce1 C5 H5 130.6 . . ?
K1 C5 H5 125.7 . . ?
C4 C5 Ce1 74.05(12) . . ?
C4 C5 K1 73.94(12) . . ?
C4 C5 H5 111.8 . . ?
C4 C5 C6 136.4(2) . . ?
C6 C5 Ce1 77.95(12) . . ?
C6 C5 K1 80.97(12) . . ?
C6 C5 H5 111.8 . . ?
Ce1 C4 K1 105.77(7) . . ?
Ce1 C4 H4 129.6 . . ?
K1 C4 H4 124.6 . . ?
C5 C4 Ce1 76.40(12) . . ?
C5 C4 K1 78.61(12) . . ?
C5 C4 H4 112.4 . . ?
C3 C4 Ce1 75.49(12) . . ?
C3 C4 K1 76.39(12) . . ?
C3 C4 C5 135.2(2) . . ?
C3 C4 H4 112.4 . . ?
Ce1 C11 K1 138.67(8) . 4_565 ?
Ce1 C11 H11 128.6 . . ?
K1 C11 H11 89.8 4_565 . ?
C12 C11 Ce1 75.36(12) . . ?
C12 C11 K1 76.05(12) . 4_565 ?
C12 C11 H11 112.1 . . ?
C12 C11 C10 135.9(2) . . ?
C10 C11 Ce1 77.50(12) . . ?
C10 C11 K1 104.13(13) . 4_565 ?
C10 C11 H11 112.1 . . ?
Ce1 C2 K1 102.14(7) . . ?
Ce1 C2 H2 133.0 . . ?
K1 C2 H2 124.5 . . ?
C1 C2 Ce1 77.33(12) . . ?
C1 C2 K1 82.00(13) . . ?
C1 C2 H2 112.0 . . ?
C1 C2 C3 136.0(2) . . ?
C3 C2 Ce1 73.08(11) . . ?
C3 C2 K1 73.46(12) . . ?
C3 C2 H2 112.0 . . ?
Ce1 C6 K1 99.20(6) . . ?
Si2 C6 Ce1 144.15(10) . . ?
Si2 C6 K1 116.60(9) . . ?
C5 C6 Ce1 72.83(12) . . ?
C5 C6 K1 72.23(12) . . ?
C5 C6 Si2 114.91(16) . . ?
C7 C6 Ce1 72.78(12) . . ?
C7 C6 K1 79.26(12) . . ?
C7 C6 Si2 113.98(15) . . ?
C7 C6 C5 130.41(19) . . ?
Ce1 C7 K1 99.26(6) . . ?
Ce1 C7 H7 130.1 . . ?
K1 C7 H7 130.7 . . ?
C6 C7 Ce1 77.99(12) . . ?
C6 C7 K1 74.61(12) . . ?
C6 C7 H7 111.2 . . ?
C8 C7 Ce1 75.03(12) . . ?
C8 C7 K1 78.05(12) . . ?
C8 C7 C6 137.5(2) . . ?
C8 C7 H7 111.2 . . ?
Ce1 C16 H16 129.5 . . ?
C9 C16 Ce1 78.26(12) . . ?
C9 C16 H16 110.9 . . ?
C15 C16 Ce1 75.56(12) . . ?
C15 C16 C9 138.3(2) . . ?
C15 C16 H16 110.9 . . ?
Ce1 C10 H10 133.9 . . ?
C9 C10 Ce1 77.20(12) . . ?
C9 C10 C11 135.7(2) . . ?
C9 C10 H10 112.2 . . ?
C11 C10 Ce1 72.45(12) . . ?
C11 C10 H10 112.2 . . ?
Ce1 C1 K1 98.03(6) . . ?
Si1 C1 Ce1 135.64(10) . . ?
Si1 C1 K1 126.31(9) . . ?
C2 C1 Ce1 73.87(11) . . ?
C2 C1 K1 71.64(12) . . ?
C2 C1 Si1 117.90(15) . . ?
C2 C1 C8 130.5(2) . . ?
C8 C1 Ce1 72.05(11) . . ?
C8 C1 K1 78.72(12) . . ?
C8 C1 Si1 111.62(15) . . ?
Ce1 C8 K1 98.87(6) . . ?
Ce1 C8 H8 128.3 . . ?
K1 C8 H8 132.9 . . ?
C7 C8 Ce1 75.50(12) . . ?
C7 C8 K1 76.31(12) . . ?
C7 C8 C1 137.8(2) . . ?
C7 C8 H8 111.1 . . ?
C1 C8 Ce1 78.75(12) . . ?
C1 C8 K1 75.37(12) . . ?
C1 C8 H8 111.1 . . ?
Si4 C14 Ce1 143.64(11) . . ?
C13 C14 Ce1 73.71(12) . . ?
C13 C14 Si4 113.25(15) . . ?
C13 C14 C15 130.6(2) . . ?
C15 C14 Ce1 72.34(12) . . ?
C15 C14 Si4 115.49(16) . . ?
Ce1 C3 K1 105.43(7) . . ?
Ce1 C3 H3 129.4 . . ?
K1 C3 H3 125.1 . . ?
C4 C3 Ce1 74.91(12) . . ?
C4 C3 K1 75.95(12) . . ?
C4 C3 C2 136.0(2) . . ?
C4 C3 H3 112.0 . . ?
C2 C3 Ce1 77.57(12) . . ?
C2 C3 K1 79.16(13) . . ?
C2 C3 H3 112.0 . . ?
Si2 C29 H29 106.4 . . ?
C31 C29 Si2 115.32(17) . . ?
C31 C29 H29 106.4 . . ?
C31 C29 C30 108.6(2) . . ?
C30 C29 Si2 113.12(17) . . ?
C30 C29 H29 106.4 . . ?
Ce1 C15 H15 130.3 . . ?
C16 C15 Ce1 74.68(12) . . ?
C16 C15 C14 137.3(2) . . ?
C16 C15 H15 111.4 . . ?
C14 C15 Ce1 78.08(12) . . ?
C14 C15 H15 111.4 . . ?
Si2 C32 H32 105.6 . . ?
C34 C32 Si2 113.69(17) . . ?
C34 C32 H32 105.6 . . ?
C34 C32 C33 109.1(2) . . ?
C33 C32 Si2 116.26(19) . . ?
C33 C32 H32 105.6 . . ?
Si1 C23 H23 106.1 . . ?
C24 C23 Si1 110.25(19) . . ?
C24 C23 H23 106.1 . . ?
C24 C23 C25 109.1(2) . . ?
C25 C23 Si1 118.3(2) . . ?
C25 C23 H23 106.1 . . ?
Si4 C44 H44 106.1 . . ?
C45 C44 Si4 115.4(2) . . ?
C45 C44 H44 106.1 . . ?
C45 C44 C46 108.2(2) . . ?
C46 C44 Si4 114.3(2) . . ?
C46 C44 H44 106.1 . . ?
Si4 C50 H50 105.5 . . ?
C52 C50 Si4 110.92(17) . . ?
C52 C50 H50 105.5 . . ?
C51 C50 Si4 117.1(2) . . ?
C51 C50 H50 105.5 . . ?
C51 C50 C52 111.4(2) . . ?
Si3 C41 H41 106.2 . . ?
C43 C41 Si3 114.30(17) . . ?
C43 C41 H41 106.2 . . ?
C43 C41 C42 109.6(2) . . ?
C42 C41 Si3 113.6(2) . . ?
C42 C41 H41 106.2 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Si1 C17 H17 105.7 . . ?
C18 C17 Si1 113.0(2) . . ?
C18 C17 H17 105.7 . . ?
C18 C17 C19 107.7(2) . . ?
C19 C17 Si1 118.06(19) . . ?
C19 C17 H17 105.7 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si3 C38 H38 106.8 . . ?
C39 C38 Si3 112.24(19) . . ?
C39 C38 H38 106.8 . . ?
C39 C38 C40 110.4(3) . . ?
C40 C38 Si3 113.4(2) . . ?
C40 C38 H38 106.8 . . ?
Si3 C35 H35 106.0 . . ?
C37 C35 Si3 114.59(18) . . ?
C37 C35 H35 106.0 . . ?
C37 C35 C36 109.5(2) . . ?
C36 C35 Si3 114.1(2) . . ?
C36 C35 H35 106.0 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 C35 109.5 . . ?
H37A C37 H37A 0.0 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si2 C26 H26 105.1 . . ?
C28 C26 Si2 116.1(2) . . ?
C28 C26 H26 105.1 . . ?
C27 C26 Si2 114.19(18) . . ?
C27 C26 H26 105.1 . . ?
C27 C26 C28 110.0(2) . . ?
Si1 C20 H20 106.2 . . ?
C21 C20 Si1 114.9(2) . . ?
C21 C20 H20 106.2 . . ?
C21 C20 C22 109.8(2) . . ?
C22 C20 Si1 112.87(19) . . ?
C22 C20 H20 106.2 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si4 C47 H47 106.2 . . ?
C48 C47 Si4 113.7(2) . . ?
C48 C47 H47 106.2 . . ?
C48 C47 C49 111.0(3) . . ?
C49 C47 Si4 112.8(2) . . ?
C49 C47 H47 106.2 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C53 O1 C55 138.4(7) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O1 C53 H53A 103.1 . . ?
O1 C53 H53B 103.1 . . ?
O1 C53 C54 136.3(9) . . ?
H53A C53 H53B 105.1 . . ?
C54 C53 H53A 103.1 . . ?
C54 C53 H53B 103.1 . . ?
O1 C55 H55A 102.6 . . ?
O1 C55 H55B 102.6 . . ?
H55A C55 H55B 105.0 . . ?
C56 C55 O1 138.0(10) . . ?
C56 C55 H55A 102.6 . . ?
C56 C55 H55B 102.6 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ce1 C12 C13 C14 48.0(3) . . . . ?
Ce1 C12 C11 K1 -149.83(6) . . . 4_565 ?
Ce1 C12 C11 C10 -53.8(2) . . . . ?
Ce1 C9 C16 C15 -52.0(3) . . . . ?
Ce1 C9 C10 C11 47.5(2) . . . . ?
Ce1 C13 C14 Si4 -141.96(13) . . . . ?
Ce1 C13 C14 C15 48.2(2) . . . . ?
Ce1 C5 C4 K1 109.51(5) . . . . ?
Ce1 C5 C4 C3 52.4(2) . . . . ?
Ce1 C5 C6 K1 -105.95(5) . . . . ?
Ce1 C5 C6 Si2 142.37(13) . . . . ?
Ce1 C5 C6 C7 -47.9(2) . . . . ?
Ce1 C4 C3 K1 110.58(5) . . . . ?
Ce1 C4 C3 C2 53.1(2) . . . . ?
Ce1 C11 C10 C9 -49.0(2) . . . . ?
Ce1 C2 C1 K1 104.43(5) . . . . ?
Ce1 C2 C1 Si1 -133.55(13) . . . . ?
Ce1 C2 C1 C8 48.1(2) . . . . ?
Ce1 C2 C3 K1 -108.64(5) . . . . ?
Ce1 C2 C3 C4 -52.3(2) . . . . ?
Ce1 C6 C7 K1 -103.24(5) . . . . ?
Ce1 C6 C7 C8 -51.5(3) . . . . ?
Ce1 C7 C8 K1 -103.11(5) . . . . ?
Ce1 C7 C8 C1 -54.1(3) . . . . ?
Ce1 C16 C15 C14 -52.2(3) . . . . ?
Ce1 C1 C8 K1 102.38(5) . . . . ?
Ce1 C1 C8 C7 53.1(3) . . . . ?
Ce1 C14 C15 C16 51.2(3) . . . . ?
K1 C12 C13 Ce1 -137.06(8) 4_565 . . . ?
K1 C12 C13 C14 -89.1(3) 4_565 . . . ?
K1 C12 C11 Ce1 149.83(6) 4_565 . . . ?
K1 C12 C11 C10 96.0(3) 4_565 . . . ?
K1 C5 C4 Ce1 -109.51(5) . . . . ?
K1 C5 C4 C3 -57.1(2) . . . . ?
K1 C5 C6 Ce1 105.95(5) . . . . ?
K1 C5 C6 Si2 -111.69(12) . . . . ?
K1 C5 C6 C7 58.0(2) . . . . ?
K1 C4 C3 Ce1 -110.58(5) . . . . ?
K1 C4 C3 C2 -57.4(3) . . . . ?
K1 C11 C10 Ce1 137.51(9) 4_565 . . . ?
K1 C11 C10 C9 88.5(3) 4_565 . . . ?
K1 C2 C1 Ce1 -104.43(5) . . . . ?
K1 C2 C1 Si1 122.02(13) . . . . ?
K1 C2 C1 C8 -56.4(2) . . . . ?
K1 C2 C3 Ce1 108.64(5) . . . . ?
K1 C2 C3 C4 56.4(2) . . . . ?
K1 C6 C7 Ce1 103.24(5) . . . . ?
K1 C6 C7 C8 51.8(3) . . . . ?
K1 C7 C8 Ce1 103.11(5) . . . . ?
K1 C7 C8 C1 49.0(3) . . . . ?
K1 C1 C8 Ce1 -102.38(5) . . . . ?
K1 C1 C8 C7 -49.2(3) . . . . ?
Si1 C1 C8 Ce1 132.84(12) . . . . ?
Si1 C1 C8 K1 -124.78(12) . . . . ?
Si1 C1 C8 C7 -174.0(2) . . . . ?
Si2 C6 C7 Ce1 -142.27(12) . . . . ?
Si2 C6 C7 K1 114.48(12) . . . . ?
Si2 C6 C7 C8 166.3(2) . . . . ?
Si3 C9 C16 Ce1 -138.30(12) . . . . ?
Si3 C9 C16 C15 169.7(2) . . . . ?
Si3 C9 C10 Ce1 138.95(13) . . . . ?
Si3 C9 C10 C11 -173.5(2) . . . . ?
Si3 C35 C37 H37A -67.6 . . . . ?
Si4 C14 C15 Ce1 141.67(13) . . . . ?
Si4 C14 C15 C16 -167.1(2) . . . . ?
C12 C13 C14 Ce1 -46.7(2) . . . . ?
C12 C13 C14 Si4 171.4(2) . . . . ?
C12 C13 C14 C15 1.6(4) . . . . ?
C12 C11 C10 Ce1 53.1(2) . . . . ?
C12 C11 C10 C9 4.1(4) . . . . ?
C9 Si3 C38 C39 -60.7(2) . . . . ?
C9 Si3 C38 C40 65.2(2) . . . . ?
C9 C16 C15 Ce1 52.8(3) . . . . ?
C9 C16 C15 C14 0.6(5) . . . . ?
C13 C12 C11 Ce1 53.3(2) . . . . ?
C13 C12 C11 K1 -96.5(2) . . . 4_565 ?
C13 C12 C11 C10 -0.5(4) . . . . ?
C13 C14 C15 Ce1 -48.7(2) . . . . ?
C13 C14 C15 C16 2.5(4) . . . . ?
C5 C4 C3 Ce1 -52.7(2) . . . . ?
C5 C4 C3 K1 57.8(2) . . . . ?
C5 C4 C3 C2 0.4(4) . . . . ?
C5 C6 C7 Ce1 48.0(2) . . . . ?
C5 C6 C7 K1 -55.3(2) . . . . ?
C5 C6 C7 C8 -3.5(4) . . . . ?
C4 C5 C6 Ce1 50.9(3) . . . . ?
C4 C5 C6 K1 -55.1(2) . . . . ?
C4 C5 C6 Si2 -166.8(2) . . . . ?
C4 C5 C6 C7 2.9(4) . . . . ?
C11 C12 C13 Ce1 -52.3(2) . . . . ?
C11 C12 C13 C14 -4.3(4) . . . . ?
C2 C1 C8 Ce1 -48.7(2) . . . . ?
C2 C1 C8 K1 53.7(2) . . . . ?
C2 C1 C8 C7 4.4(4) . . . . ?
C6 C5 C4 Ce1 -52.1(3) . . . . ?
C6 C5 C4 K1 57.4(3) . . . . ?
C6 C5 C4 C3 0.3(4) . . . . ?
C6 C7 C8 Ce1 52.4(3) . . . . ?
C6 C7 C8 K1 -50.8(3) . . . . ?
C6 C7 C8 C1 -1.8(5) . . . . ?
C16 C9 C10 Ce1 -47.6(2) . . . . ?
C16 C9 C10 C11 0.0(4) . . . . ?
C10 C9 C16 Ce1 48.0(2) . . . . ?
C10 C9 C16 C15 -4.0(4) . . . . ?
C1 Si1 C23 C24 -73.3(2) . . . . ?
C1 Si1 C23 C25 160.1(2) . . . . ?
C1 C2 C3 Ce1 49.8(3) . . . . ?
C1 C2 C3 K1 -58.9(3) . . . . ?
C1 C2 C3 C4 -2.5(4) . . . . ?
C14 Si4 C47 C48 -173.7(3) . . . . ?
C14 Si4 C47 C49 -46.2(3) . . . . ?
C3 C2 C1 Ce1 -48.5(2) . . . . ?
C3 C2 C1 K1 56.0(2) . . . . ?
C3 C2 C1 Si1 178.0(2) . . . . ?
C3 C2 C1 C8 -0.4(4) . . . . ?
C29 Si2 C6 Ce1 -60.7(2) . . . . ?
C29 Si2 C6 K1 122.60(10) . . . . ?
C29 Si2 C6 C5 -155.67(16) . . . . ?
C29 Si2 C6 C7 32.90(19) . . . . ?
C32 Si2 C6 Ce1 -178.61(17) . . . . ?
C32 Si2 C6 K1 4.67(13) . . . . ?
C32 Si2 C6 C5 86.39(18) . . . . ?
C32 Si2 C6 C7 -85.03(17) . . . . ?
C23 Si1 C1 Ce1 7.80(18) . . . . ?
C23 Si1 C1 K1 -169.98(11) . . . . ?
C23 Si1 C1 C2 103.07(18) . . . . ?
C23 Si1 C1 C8 -78.25(17) . . . . ?
C44 Si4 C14 Ce1 79.4(2) . . . . ?
C44 Si4 C14 C13 173.38(16) . . . . ?
C44 Si4 C14 C15 -15.2(2) . . . . ?
C44 Si4 C47 C48 -52.8(3) . . . . ?
C44 Si4 C47 C49 74.7(3) . . . . ?
C50 Si4 C14 Ce1 -41.1(2) . . . . ?
C50 Si4 C14 C13 52.80(19) . . . . ?
C50 Si4 C14 C15 -135.77(17) . . . . ?
C50 Si4 C47 C48 64.8(3) . . . . ?
C50 Si4 C47 C49 -167.7(2) . . . . ?
C41 Si3 C38 C39 -179.0(2) . . . . ?
C41 Si3 C38 C40 -53.0(2) . . . . ?
C17 Si1 C1 Ce1 129.69(14) . . . . ?
C17 Si1 C1 K1 -48.08(15) . . . . ?
C17 Si1 C1 C2 -135.03(17) . . . . ?
C17 Si1 C1 C8 43.65(18) . . . . ?
C17 Si1 C23 C24 165.68(18) . . . . ?
C17 Si1 C23 C25 39.1(3) . . . . ?
C35 Si3 C38 C39 59.2(2) . . . . ?
C35 Si3 C38 C40 -174.9(2) . . . . ?
C26 Si2 C6 Ce1 63.5(2) . . . . ?
C26 Si2 C6 K1 -113.26(12) . . . . ?
C26 Si2 C6 C5 -31.5(2) . . . . ?
C26 Si2 C6 C7 157.05(16) . . . . ?
C20 Si1 C1 Ce1 -110.49(16) . . . . ?
C20 Si1 C1 K1 71.73(15) . . . . ?
C20 Si1 C1 C2 -15.2(2) . . . . ?
C20 Si1 C1 C8 163.46(16) . . . . ?
C20 Si1 C23 C24 46.2(2) . . . . ?
C20 Si1 C23 C25 -80.3(2) . . . . ?
C47 Si4 C14 Ce1 -158.98(18) . . . . ?
C47 Si4 C14 C13 -65.04(19) . . . . ?
C47 Si4 C14 C15 106.39(19) . . . . ?
C36 C35 C37 H37A 62.1 . . . . ?
C53 O1 C55 C56 161.1(14) . . . . ?
C55 O1 C53 C54 163.3(12) . . . . ?

_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holdern in mineral oil'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cu287
_database_code_depnum_ccdc_archive 'CCDC 2309732'
loop_
_audit_author_name
_audit_author_address
' Cedric Uhlmann'
;Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2023-11-22 deposited with the CCDC.	2023-12-06 downloaded from the CCDC.
;
_audit_creation_date             2023-10-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
roesky@kit.edu
cedric.uhlmann@kit.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H96 K Lu Si4'
_chemical_formula_sum            'C52 H96 K Lu Si4'
_chemical_formula_weight         1047.71
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Lu Lu -0.4720 5.8584 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.843(2)
_cell_length_b                   17.3279(17)
_cell_length_c                   21.557(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.330(10)
_cell_angle_gamma                90
_cell_volume                     5499.3(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    24568
_cell_measurement_temperature    130
_cell_measurement_theta_max      29.50
_cell_measurement_theta_min      1.81
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.989
_exptl_absorpt_correction_T_max  0.8199
_exptl_absorpt_correction_T_min  0.2522
_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, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2216
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
3 0 4 0.0230
-3 0 -4 0.0540
0 5 1 0.1060
1 -7 -1 0.0980
-5 -1 6 0.0590
3 1 -5 0.0050

_exptl_crystal_size_max          0.204
_exptl_crystal_size_mid          0.115
_exptl_crystal_size_min          0.064
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_unetI/netI     0.1000
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.805
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            34000
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.805
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.188
_diffrn_reflns_theta_min         1.815
_diffrn_ambient_temperature      130
_diffrn_detector                 'EIGER2 1M CDTE'
_diffrn_detector_area_resol_mean 13.33
_diffrn_detector_type            ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.805
_diffrn_measurement_details      
;
 247 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    '1.2 0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   Axo_Mo
_diffrn_source_current           0.830
_diffrn_source_power             0.050
_diffrn_source_voltage           60
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8578
_reflns_number_total             13139
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection       'X-Area Pilatus3_SV 1.31.150.0 (STOE, 2018)'
_computing_data_reduction        
;
X-Area Integrate 1.73.1.0 (STOE, 2018)
X-Area LANA 1.73.2.0 (STOE, 2018)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.661
_refine_diff_density_min         -0.937
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.885
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         13139
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0327
_refine_ls_restrained_S_all      0.885
_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)+(0.0223P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0555
_refine_ls_wR_factor_ref         0.0602
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C8-C1 \\sim C7-C8
 with sigma of 0.0001
3. Uiso/Uaniso restraints and constraints
C8 \\sim C1 \\sim C7: within 2A with sigma of 0.0001 and sigma for terminal
atoms of 0.0002 within 2A
4.a Ternary CH refined with riding coordinates:
 C29(H29), C20(H20), C17(H17), C44(H44), C26(H26), C32(H32), C50(H50),
 C47(H47), C23(H23), C35(H35), C41(H41), C38(H38)
4.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C2(H2), C15(H15), C6(H6), C13(H13), C10(H10), C11(H11), C14(H14),
 C8(H8), C3(H3), C5(H5), C7(H7)
4.c Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C52(H52A,H52B,H52C), C27(H27A,H27B,H27C), C30(H30A,H30B,
 H30C), C49(H49A,H49B,H49C), C19(H19A,H19B,H19C), C43(H43A,H43B,H43C), C48(H48A,
 H48B,H48C), C40(H40A,H40B,H40C), C42(H42A,H42B,H42C), C24(H24A,H24B,H24C),
 C37(H37A,H37B,H37C), C22(H22A,H22B,H22C), C18(H18A,H18B,H18C), C39(H39A,H39B,
 H39C), C51(H51A,H51B,H51C), C33(H33A,H33B,H33C), C46(H46A,H46B,H46C), C28(H28A,
 H28B,H28C), C25(H25A,H25B,H25C), C31(H31A,H31B,H31C), C45(H45A,H45B,H45C),
 C36(H36A,H36B,H36C), C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Lu1 Lu 0.80859(2) 0.01144(2) 0.73199(2) 0.01491(4) Uani 1 1 d . . . A 1
K1 K 0.76481(5) 0.29296(4) 0.68310(3) 0.02656(17) Uani 1 1 d . . . . .
Si2 Si 0.47850(5) 0.34823(5) 0.69827(4) 0.0165(2) Uani 1 1 d . . . . .
Si3 Si 0.77526(5) 0.03108(5) 0.52662(3) 0.0172(2) Uani 1 1 d . . . . .
Si4 Si 1.03278(5) 0.17523(5) 0.78955(4) 0.0165(2) Uani 1 1 d . . . . .
Si1 Si 0.87983(5) 0.51037(6) 0.62492(3) 0.01695(18) Uani 1 1 d . . . . .
C34 C 0.4065(2) 0.4089(2) 0.80604(15) 0.0309(9) Uani 1 1 d . . . . .
H34A H 0.466630 0.426084 0.825134 0.046 Uiso 1 1 calc R U . . .
H34B H 0.367809 0.399541 0.838844 0.046 Uiso 1 1 calc R U . . .
H34C H 0.378970 0.448927 0.777558 0.046 Uiso 1 1 calc R U . . .
C52 C 1.1286(2) 0.3192(2) 0.77997(16) 0.0367(9) Uani 1 1 d . . . . .
H52A H 1.128039 0.323723 0.825229 0.055 Uiso 1 1 calc R U . . .
H52B H 1.126422 0.370824 0.761240 0.055 Uiso 1 1 calc R U . . .
H52C H 1.184345 0.292957 0.771687 0.055 Uiso 1 1 calc R U . . .
C27 C 0.5437(2) 0.2456(2) 0.60702(15) 0.0345(9) Uani 1 1 d . . . . .
H27A H 0.500932 0.258398 0.569955 0.052 Uiso 1 1 calc R U . . .
H27B H 0.567733 0.193539 0.602504 0.052 Uiso 1 1 calc R U . . .
H27C H 0.593802 0.282832 0.611323 0.052 Uiso 1 1 calc R U . . .
C30 C 0.4178(2) 0.4011(2) 0.57157(13) 0.0272(8) Uani 1 1 d . . . . .
H30A H 0.393628 0.350958 0.556462 0.041 Uiso 1 1 calc R U . . .
H30B H 0.482679 0.403778 0.567439 0.041 Uiso 1 1 calc R U . . .
H30C H 0.385539 0.442375 0.546754 0.041 Uiso 1 1 calc R U . . .
C49 C 0.9701(2) 0.2630(2) 0.89393(15) 0.0316(9) Uani 1 1 d . . . . .
H49A H 0.988209 0.309324 0.872616 0.047 Uiso 1 1 calc R U . . .
H49B H 0.981042 0.270825 0.939287 0.047 Uiso 1 1 calc R U . . .
H49C H 0.905374 0.252922 0.881321 0.047 Uiso 1 1 calc R U . . .
C16 C 0.71672(19) 0.08376(18) 0.63799(13) 0.0173(7) Uani 1 1 d . . . . .
H16 H 0.662822 0.075897 0.609858 0.021 Uiso 1 1 calc R U . A 1
C19 C 0.7811(2) 0.4771(2) 0.50151(13) 0.0335(9) Uani 1 1 d . . . . .
H19A H 0.725534 0.461481 0.518340 0.050 Uiso 1 1 calc R U . . .
H19B H 0.784447 0.450529 0.461751 0.050 Uiso 1 1 calc R U . . .
H19C H 0.780144 0.533024 0.494621 0.050 Uiso 1 1 calc R U . . .
C43 C 0.7300(2) 0.1870(2) 0.49309(16) 0.0331(9) Uani 1 1 d . . . . .
H43A H 0.667399 0.168818 0.482378 0.050 Uiso 1 1 calc R U . . .
H43B H 0.740499 0.231519 0.466918 0.050 Uiso 1 1 calc R U . . .
H43C H 0.739753 0.202143 0.537232 0.050 Uiso 1 1 calc R U . . .
C48 C 1.0013(2) 0.1212(2) 0.91049(14) 0.0307(9) Uani 1 1 d . . . . .
H48A H 0.939406 0.105116 0.894419 0.046 Uiso 1 1 calc R U . . .
H48B H 1.004812 0.132150 0.955334 0.046 Uiso 1 1 calc R U . . .
H48C H 1.043936 0.079770 0.903776 0.046 Uiso 1 1 calc R U . . .
C40 C 0.8550(2) -0.0630(2) 0.43732(13) 0.0329(9) Uani 1 1 d . . . . .
H40A H 0.799007 -0.092022 0.424560 0.049 Uiso 1 1 calc R U . . .
H40B H 0.907488 -0.094197 0.429674 0.049 Uiso 1 1 calc R U . . .
H40C H 0.854183 -0.015081 0.413090 0.049 Uiso 1 1 calc R U . . .
C42 C 0.8940(2) 0.1515(2) 0.49389(15) 0.0331(9) Uani 1 1 d . . . . .
H42A H 0.907988 0.167006 0.537795 0.050 Uiso 1 1 calc R U . . .
H42B H 0.901466 0.195951 0.466867 0.050 Uiso 1 1 calc R U . . .
H42C H 0.935424 0.110199 0.484754 0.050 Uiso 1 1 calc R U . . .
C24 C 0.9338(2) 0.6452(2) 0.56273(15) 0.0312(9) Uani 1 1 d . . . . .
H24A H 0.996639 0.632034 0.578846 0.047 Uiso 1 1 calc R U . . .
H24B H 0.928317 0.701307 0.557564 0.047 Uiso 1 1 calc R U . . .
H24C H 0.917057 0.619997 0.522220 0.047 Uiso 1 1 calc R U . . .
C37 C 0.6243(2) 0.0076(2) 0.42928(13) 0.0328(9) Uani 1 1 d . . . . .
H37A H 0.637735 0.059375 0.414542 0.049 Uiso 1 1 calc R U . . .
H37B H 0.559030 -0.002486 0.419853 0.049 Uiso 1 1 calc R U . . .
H37C H 0.658109 -0.030774 0.408167 0.049 Uiso 1 1 calc R U . . .
C22 C 1.0383(2) 0.5473(2) 0.71211(14) 0.0288(8) Uani 1 1 d . . . . .
H22A H 1.094149 0.526843 0.735524 0.043 Uiso 1 1 calc R U . . .
H22B H 0.993333 0.556556 0.740823 0.043 Uiso 1 1 calc R U . . .
H22C H 1.051771 0.595960 0.691965 0.043 Uiso 1 1 calc R U . . .
C2 C 0.70684(19) 0.47003(17) 0.65297(12) 0.0158(7) Uani 1 1 d . . . . .
H2 H 0.697278 0.498783 0.615184 0.019 Uiso 1 1 calc R U . . .
C18 C 0.8647(3) 0.3686(2) 0.55734(15) 0.0394(10) Uani 1 1 d . . . . .
H18A H 0.913804 0.354421 0.590169 0.059 Uiso 1 1 calc R U . . .
H18B H 0.874366 0.343182 0.518119 0.059 Uiso 1 1 calc R U . . .
H18C H 0.806360 0.352115 0.569612 0.059 Uiso 1 1 calc R U . . .
C15 C 0.69875(19) 0.11836(18) 0.69403(12) 0.0154(7) Uani 1 1 d . . . . .
H15 H 0.635495 0.123326 0.696213 0.019 Uiso 1 1 calc R U . A 1
C29 C 0.4044(2) 0.4109(2) 0.64038(13) 0.0229(8) Uani 1 1 d . . . . .
H29 H 0.420880 0.465596 0.651549 0.027 Uiso 1 1 calc R U . . .
C20 C 1.00058(18) 0.4891(2) 0.66230(12) 0.0205(7) Uani 1 1 d . . . . .
H20 H 0.997271 0.438911 0.684728 0.025 Uiso 1 1 calc R U . . .
C39 C 0.8624(2) -0.1177(2) 0.54539(14) 0.0260(8) Uani 1 1 d . . . . .
H39A H 0.871131 -0.105138 0.590082 0.039 Uiso 1 1 calc R U . . .
H39B H 0.912059 -0.150929 0.535583 0.039 Uiso 1 1 calc R U . . .
H39C H 0.804385 -0.144710 0.535009 0.039 Uiso 1 1 calc R U . . .
C51 C 1.0428(3) 0.2683(2) 0.67948(14) 0.0366(9) Uani 1 1 d . . . . .
H51A H 1.095708 0.239499 0.669098 0.055 Uiso 1 1 calc R U . . .
H51B H 1.043926 0.320664 0.662513 0.055 Uiso 1 1 calc R U . . .
H51C H 0.987075 0.242084 0.661276 0.055 Uiso 1 1 calc R U . . .
C33 C 0.4481(2) 0.2698(2) 0.81550(15) 0.0295(8) Uani 1 1 d . . . . .
H33A H 0.463307 0.224256 0.792026 0.044 Uiso 1 1 calc R U . . .
H33B H 0.399498 0.256853 0.840509 0.044 Uiso 1 1 calc R U . . .
H33C H 0.501894 0.286853 0.843217 0.044 Uiso 1 1 calc R U . . .
C12 C 0.92685(19) 0.12957(19) 0.74663(13) 0.0163(7) Uani 1 1 d . . . . .
C17 C 0.8641(2) 0.4556(2) 0.54823(13) 0.0227(8) Uani 1 1 d . . . . .
H17 H 0.918544 0.467834 0.527018 0.027 Uiso 1 1 calc R U . . .
C44 C 1.13708(19) 0.1128(2) 0.78565(13) 0.0203(7) Uani 1 1 d . . . . .
H44 H 1.116015 0.058130 0.787606 0.024 Uiso 1 1 calc R U . . .
C46 C 1.2119(2) 0.1234(2) 0.84190(14) 0.0354(10) Uani 1 1 d . . . . .
H46A H 1.231395 0.177493 0.844342 0.053 Uiso 1 1 calc R U . . .
H46B H 1.263906 0.090395 0.836394 0.053 Uiso 1 1 calc R U . . .
H46C H 1.187845 0.109102 0.880573 0.053 Uiso 1 1 calc R U . . .
C28 C 0.4081(3) 0.2004(2) 0.65459(18) 0.0470(11) Uani 1 1 d . . . . .
H28A H 0.380718 0.197040 0.693520 0.071 Uiso 1 1 calc R U . . .
H28B H 0.423210 0.148459 0.641180 0.071 Uiso 1 1 calc R U . . .
H28C H 0.365054 0.224521 0.622082 0.071 Uiso 1 1 calc R U . . .
C26 C 0.4943(2) 0.2489(2) 0.66547(14) 0.0261(8) Uani 1 1 d . . . . .
H26 H 0.534993 0.221135 0.698741 0.031 Uiso 1 1 calc R U . . .
C25 C 0.7743(2) 0.6504(2) 0.58937(14) 0.0270(8) Uani 1 1 d . . . . .
H25A H 0.752970 0.634077 0.546495 0.040 Uiso 1 1 calc R U . . .
H25B H 0.776680 0.706908 0.591258 0.040 Uiso 1 1 calc R U . . .
H25C H 0.732504 0.631345 0.617573 0.040 Uiso 1 1 calc R U . . .
C6 C 0.73270(19) 0.37081(18) 0.80431(13) 0.0166(7) Uani 1 1 d . . . . .
H6 H 0.739928 0.347368 0.844481 0.020 Uiso 1 1 calc R U . . .
C32 C 0.4160(2) 0.33488(19) 0.76972(13) 0.0206(7) Uani 1 1 d . . . . .
H32 H 0.352549 0.320518 0.752317 0.025 Uiso 1 1 calc R U . . .
C50 C 1.0453(2) 0.2722(2) 0.75123(14) 0.0264(8) Uani 1 1 d . . . . .
H50 H 0.990909 0.303008 0.758990 0.032 Uiso 1 1 calc R U . . .
C47 C 1.0258(2) 0.1939(2) 0.87607(13) 0.0222(8) Uani 1 1 d . . . . .
H47 H 1.089646 0.205907 0.894308 0.027 Uiso 1 1 calc R U . . .
C23 C 0.8696(2) 0.61743(19) 0.60943(13) 0.0207(7) Uani 1 1 d . . . . .
H23 H 0.891849 0.643016 0.650097 0.025 Uiso 1 1 calc R U . . .
C31 C 0.3027(2) 0.4029(3) 0.64582(16) 0.0431(11) Uani 1 1 d . . . . .
H31A H 0.283854 0.349275 0.637576 0.065 Uiso 1 1 calc R U . . .
H31B H 0.267910 0.436852 0.615271 0.065 Uiso 1 1 calc R U . . .
H31C H 0.291503 0.417397 0.688102 0.065 Uiso 1 1 calc R U . . .
C13 C 0.84475(19) 0.15499(18) 0.76756(13) 0.0157(7) Uani 1 1 d . . . . .
H13 H 0.856132 0.184899 0.804672 0.019 Uiso 1 1 calc R U . A 1
C45 C 1.1836(2) 0.1189(2) 0.72615(13) 0.0277(8) Uani 1 1 d . . . . .
H45A H 1.138704 0.110424 0.689357 0.042 Uiso 1 1 calc R U . . .
H45B H 1.231507 0.079775 0.727300 0.042 Uiso 1 1 calc R U . . .
H45C H 1.210384 0.170349 0.723842 0.042 Uiso 1 1 calc R U . . .
C10 C 0.88745(19) 0.05557(18) 0.63948(12) 0.0148(7) Uani 1 1 d . . . . .
H10 H 0.923392 0.026769 0.614282 0.018 Uiso 1 1 calc R U . A 1
C11 C 0.94047(19) 0.08485(18) 0.69347(12) 0.0156(7) Uani 1 1 d . . . . .
H11 H 1.002447 0.070642 0.694448 0.019 Uiso 1 1 calc R U . A 1
C9 C 0.79501(19) 0.05758(19) 0.61275(12) 0.0161(7) Uani 1 1 d . . . . .
C35 C 0.65261(19) 0.0026(2) 0.50042(12) 0.0221(8) Uani 1 1 d . . . . .
H35 H 0.614437 0.041346 0.519520 0.027 Uiso 1 1 calc R U . . .
C36 C 0.6257(2) -0.0763(2) 0.52417(15) 0.0349(9) Uani 1 1 d . . . . .
H36A H 0.657289 -0.116960 0.503936 0.052 Uiso 1 1 calc R U . . .
H36B H 0.559889 -0.083293 0.514202 0.052 Uiso 1 1 calc R U . . .
H36C H 0.642526 -0.079029 0.569570 0.052 Uiso 1 1 calc R U . . .
C41 C 0.7957(2) 0.12249(19) 0.48179(13) 0.0214(7) Uani 1 1 d . . . . .
H41 H 0.783718 0.109265 0.436325 0.026 Uiso 1 1 calc R U . . .
C38 C 0.8616(2) -0.04361(19) 0.50733(12) 0.0205(7) Uani 1 1 d . . . . .
H38 H 0.922612 -0.019461 0.518758 0.025 Uiso 1 1 calc R U . . .
C14 C 0.75190(19) 0.14756(18) 0.74792(13) 0.0166(7) Uani 1 1 d . . . . .
H14 H 0.715876 0.166677 0.777929 0.020 Uiso 1 1 calc R U . A 1
C1 C 0.79974(18) 0.47012(17) 0.67883(10) 0.0165(4) Uani 1 1 d D U . . .
C8 C 0.84133(19) 0.44313(14) 0.73730(7) 0.0165(4) Uani 1 1 d D U . . .
H8 H 0.904581 0.453968 0.743234 0.020 Uiso 1 1 calc R U . . .
C3 C 0.62480(19) 0.43850(18) 0.66855(12) 0.0162(7) Uani 1 1 d . . . . .
H3 H 0.575012 0.452646 0.638551 0.019 Uiso 1 1 calc R U . . .
C5 C 0.64374(19) 0.36411(18) 0.77364(12) 0.0161(7) Uani 1 1 d . . . . .
H5 H 0.606340 0.333770 0.796716 0.019 Uiso 1 1 calc R U . . .
C7 C 0.81397(18) 0.40432(16) 0.78931(10) 0.0165(4) Uani 1 1 d D U . . .
H7 H 0.862245 0.399515 0.822535 0.020 Uiso 1 1 calc R U . . .
C4 C 0.59557(19) 0.39163(18) 0.71632(12) 0.0158(7) Uani 1 1 d . . . . .
C21 C 1.0708(2) 0.4770(2) 0.61628(14) 0.0297(9) Uani 1 1 d . . . . .
H21A H 1.051565 0.433871 0.588258 0.045 Uiso 1 1 calc R U . . .
H21B H 1.130186 0.465341 0.639755 0.045 Uiso 1 1 calc R U . . .
H21C H 1.075203 0.524003 0.591592 0.045 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
Lu1 K1 4.4022(8) 2_646 ?
Lu1 C16 2.614(3) . ?
Lu1 C15 2.534(3) . ?
Lu1 C12 2.689(3) . ?
Lu1 C13 2.638(3) . ?
Lu1 C10 2.555(3) . ?
Lu1 C11 2.560(3) . ?
Lu1 C9 2.675(3) . ?
Lu1 C14 2.542(3) . ?
Lu1 C1 2.754(3) 2_646 ?
Lu1 C4 2.678(3) 2_646 ?
K1 C2 3.230(3) . ?
K1 C15 3.198(3) . ?
K1 C6 3.032(3) . ?
K1 C13 3.144(3) . ?
K1 C14 2.899(3) . ?
K1 C1 3.117(3) . ?
K1 C8 3.015(3) . ?
K1 C3 3.257(3) . ?
K1 C5 3.075(3) . ?
K1 C7 3.012(3) . ?
K1 C4 3.195(3) . ?
Si2 C29 1.897(3) . ?
Si2 C26 1.886(3) . ?
Si2 C32 1.911(3) . ?
Si2 C4 1.888(3) . ?
Si3 C9 1.899(3) . ?
Si3 C35 1.901(3) . ?
Si3 C41 1.900(3) . ?
Si3 C38 1.904(3) . ?
Si4 C12 1.893(3) . ?
Si4 C44 1.899(3) . ?
Si4 C50 1.892(4) . ?
Si4 C47 1.908(3) . ?
Si1 C20 1.905(3) . ?
Si1 C17 1.894(3) . ?
Si1 C23 1.888(3) . ?
Si1 C1 1.898(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C34 C32 1.519(5) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C52 C50 1.543(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C27 C26 1.537(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C30 C29 1.531(4) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C49 C47 1.532(5) . ?
C16 H16 0.9500 . ?
C16 C15 1.404(4) . ?
C16 C9 1.419(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 C17 1.535(4) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C43 C41 1.523(5) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C48 C47 1.529(5) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C40 C38 1.537(4) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C42 C41 1.535(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24 C23 1.548(4) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C37 C35 1.540(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22 C20 1.527(4) . ?
C2 H2 0.9500 . ?
C2 C1 1.420(4) . ?
C2 C3 1.414(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 C17 1.521(5) . ?
C15 H15 0.9500 . ?
C15 C14 1.412(4) . ?
C29 H29 1.0000 . ?
C29 C31 1.535(4) . ?
C20 H20 1.0000 . ?
C20 C21 1.542(4) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C39 C38 1.523(4) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C51 C50 1.544(4) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C33 C32 1.533(4) . ?
C12 C13 1.422(4) . ?
C12 C11 1.419(4) . ?
C17 H17 1.0000 . ?
C44 H44 1.0000 . ?
C44 C46 1.547(4) . ?
C44 C45 1.536(4) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28 C26 1.524(5) . ?
C26 H26 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25 C23 1.536(4) . ?
C6 H6 0.9500 . ?
C6 C5 1.404(4) . ?
C6 C7 1.413(4) . ?
C32 H32 1.0000 . ?
C50 H50 1.0000 . ?
C47 H47 1.0000 . ?
C23 H23 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C13 H13 0.9500 . ?
C13 C14 1.395(4) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C10 H10 0.9500 . ?
C10 C11 1.414(4) . ?
C10 C9 1.419(4) . ?
C11 H11 0.9500 . ?
C35 H35 1.0000 . ?
C35 C36 1.531(5) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C41 H41 1.0000 . ?
C38 H38 1.0000 . ?
C14 H14 0.9500 . ?
C1 C8 1.411(2) . ?
C8 H8 0.9500 . ?
C8 C7 1.411(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.422(4) . ?
C5 H5 0.9500 . ?
C5 C4 1.428(4) . ?
C7 H7 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?

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
C16 Lu1 K1 127.04(7) . 2_646 ?
C16 Lu1 C12 89.67(9) . . ?
C16 Lu1 C13 80.79(9) . . ?
C16 Lu1 C9 31.10(9) . . ?
C16 Lu1 C1 111.88(8) . 2_646 ?
C16 Lu1 C4 153.03(9) . 2_646 ?
C15 Lu1 K1 125.45(7) . 2_646 ?
C15 Lu1 C16 31.62(9) . . ?
C15 Lu1 C12 82.23(9) . . ?
C15 Lu1 C13 60.21(9) . . ?
C15 Lu1 C10 82.48(9) . . ?
C15 Lu1 C11 91.09(9) . . ?
C15 Lu1 C9 60.31(9) . . ?
C15 Lu1 C14 32.31(9) . . ?
C15 Lu1 C1 90.38(9) . 2_646 ?
C15 Lu1 C4 170.77(9) . 2_646 ?
C12 Lu1 K1 142.97(6) . 2_646 ?
C12 Lu1 C1 123.13(8) . 2_646 ?
C13 Lu1 K1 137.90(6) . 2_646 ?
C13 Lu1 C12 30.96(9) . . ?
C13 Lu1 C9 89.15(9) . . ?
C13 Lu1 C1 99.06(8) . 2_646 ?
C13 Lu1 C4 122.17(9) . 2_646 ?
C10 Lu1 K1 138.09(7) . 2_646 ?
C10 Lu1 C16 59.80(9) . . ?
C10 Lu1 C12 60.43(9) . . ?
C10 Lu1 C13 81.27(9) . . ?
C10 Lu1 C11 32.08(8) . . ?
C10 Lu1 C9 31.38(9) . . ?
C10 Lu1 C1 171.59(8) . 2_646 ?
C10 Lu1 C4 106.55(9) . 2_646 ?
C11 Lu1 K1 143.34(7) . 2_646 ?
C11 Lu1 C16 81.68(9) . . ?
C11 Lu1 C12 31.25(9) . . ?
C11 Lu1 C13 59.34(9) . . ?
C11 Lu1 C9 60.45(9) . . ?
C11 Lu1 C1 153.43(8) . 2_646 ?
C11 Lu1 C4 97.62(9) . 2_646 ?
C9 Lu1 K1 131.63(7) . 2_646 ?
C9 Lu1 C12 81.57(9) . . ?
C9 Lu1 C1 140.31(8) . 2_646 ?
C9 Lu1 C4 127.04(9) . 2_646 ?
C14 Lu1 K1 129.64(6) . 2_646 ?
C14 Lu1 C16 60.72(9) . . ?
C14 Lu1 C12 60.01(9) . . ?
C14 Lu1 C13 31.18(9) . . ?
C14 Lu1 C10 91.17(9) . . ?
C14 Lu1 C11 82.11(10) . . ?
C14 Lu1 C9 82.35(9) . . ?
C14 Lu1 C1 85.07(9) . 2_646 ?
C14 Lu1 C4 146.15(9) . 2_646 ?
C1 Lu1 K1 44.65(6) 2_646 2_646 ?
C4 Lu1 K1 46.11(6) 2_646 2_646 ?
C4 Lu1 C12 103.72(9) 2_646 . ?
C4 Lu1 C1 80.47(9) 2_646 2_646 ?
C2 K1 Lu1 36.20(5) . 2_656 ?
C2 K1 C3 25.17(7) . . ?
C15 K1 Lu1 133.51(5) . 2_656 ?
C15 K1 C2 146.83(8) . . ?
C15 K1 C3 122.80(8) . . ?
C6 K1 Lu1 35.37(6) . 2_656 ?
C6 K1 C2 71.55(8) . . ?
C6 K1 C15 105.90(8) . . ?
C6 K1 C13 85.90(8) . . ?
C6 K1 C1 68.42(7) . . ?
C6 K1 C3 64.54(7) . . ?
C6 K1 C5 26.58(7) . . ?
C6 K1 C4 49.77(7) . . ?
C13 K1 Lu1 120.54(6) . 2_656 ?
C13 K1 C2 155.48(7) . . ?
C13 K1 C15 48.30(7) . . ?
C13 K1 C3 146.45(7) . . ?
C13 K1 C4 121.77(8) . . ?
C14 K1 Lu1 120.79(6) . 2_656 ?
C14 K1 C2 152.89(8) . . ?
C14 K1 C15 26.20(7) . . ?
C14 K1 C6 86.79(8) . . ?
C14 K1 C13 26.29(8) . . ?
C14 K1 C1 153.09(7) . . ?
C14 K1 C8 127.46(7) . . ?
C14 K1 C3 129.69(8) . . ?
C14 K1 C5 87.86(8) . . ?
C14 K1 C7 102.41(8) . . ?
C14 K1 C4 104.77(8) . . ?
C1 K1 Lu1 38.38(5) . 2_656 ?
C1 K1 C2 25.78(7) . . ?
C1 K1 C15 170.99(8) . . ?
C1 K1 C13 135.57(7) . . ?
C1 K1 C3 48.78(7) . . ?
C1 K1 C4 67.54(8) . . ?
C8 K1 Lu1 36.63(5) . 2_656 ?
C8 K1 C2 48.36(6) . . ?
C8 K1 C15 153.11(6) . . ?
C8 K1 C6 51.30(7) . . ?
C8 K1 C13 109.64(7) . . ?
C8 K1 C1 26.54(4) . . ?
C8 K1 C3 64.74(7) . . ?
C8 K1 C5 68.26(8) . . ?
C8 K1 C4 73.70(8) . . ?
C3 K1 Lu1 35.47(5) . 2_656 ?
C5 K1 Lu1 36.44(6) . 2_656 ?
C5 K1 C2 65.45(8) . . ?
C5 K1 C15 97.07(8) . . ?
C5 K1 C13 98.35(8) . . ?
C5 K1 C1 74.73(8) . . ?
C5 K1 C3 48.19(7) . . ?
C5 K1 C4 26.25(7) . . ?
C7 K1 Lu1 35.09(5) . 2_656 ?
C7 K1 C2 64.96(7) . . ?
C7 K1 C15 126.65(7) . . ?
C7 K1 C6 27.04(7) . . ?
C7 K1 C13 90.57(7) . . ?
C7 K1 C1 50.68(7) . . ?
C7 K1 C8 27.08(4) . . ?
C7 K1 C3 70.55(7) . . ?
C7 K1 C5 50.59(7) . . ?
C7 K1 C4 66.92(7) . . ?
C4 K1 Lu1 37.17(5) . 2_656 ?
C4 K1 C2 48.68(7) . . ?
C4 K1 C15 103.45(8) . . ?
C4 K1 C3 25.44(7) . . ?
C29 Si2 C32 107.41(13) . . ?
C26 Si2 C29 111.44(14) . . ?
C26 Si2 C32 106.75(15) . . ?
C26 Si2 C4 106.58(14) . . ?
C4 Si2 C29 110.41(14) . . ?
C4 Si2 C32 114.25(13) . . ?
C9 Si3 C35 112.07(13) . . ?
C9 Si3 C41 106.33(14) . . ?
C9 Si3 C38 110.72(13) . . ?
C35 Si3 C38 113.85(15) . . ?
C41 Si3 C35 105.89(13) . . ?
C41 Si3 C38 107.47(14) . . ?
C12 Si4 C44 111.79(14) . . ?
C12 Si4 C47 113.79(13) . . ?
C44 Si4 C47 106.60(13) . . ?
C50 Si4 C12 106.25(13) . . ?
C50 Si4 C44 111.12(15) . . ?
C50 Si4 C47 107.27(15) . . ?
C17 Si1 C20 106.07(13) . . ?
C17 Si1 C1 109.48(13) . . ?
C23 Si1 C20 108.33(15) . . ?
C23 Si1 C17 109.84(14) . . ?
C23 Si1 C1 115.28(13) . . ?
C1 Si1 C20 107.40(12) . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
Lu1 C16 H16 137.7 . . ?
C15 C16 Lu1 71.05(16) . . ?
C15 C16 H16 111.9 . . ?
C15 C16 C9 136.1(3) . . ?
C9 C16 Lu1 76.83(16) . . ?
C9 C16 H16 111.9 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
Lu1 C2 K1 97.07(8) 2_656 . ?
Lu1 C2 H2 130.3 2_656 . ?
K1 C2 H2 132.6 . . ?
C1 C2 Lu1 79.97(15) . 2_656 ?
C1 C2 K1 72.64(17) . . ?
C1 C2 H2 111.6 . . ?
C3 C2 Lu1 72.49(15) . 2_656 ?
C3 C2 K1 78.50(18) . . ?
C3 C2 H2 111.6 . . ?
C3 C2 C1 136.9(3) . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
Lu1 C15 K1 121.65(10) . . ?
Lu1 C15 H15 130.5 . . ?
K1 C15 H15 103.4 . . ?
C16 C15 Lu1 77.33(18) . . ?
C16 C15 K1 104.29(19) . . ?
C16 C15 H15 112.3 . . ?
C16 C15 C14 135.5(3) . . ?
C14 C15 Lu1 74.18(17) . . ?
C14 C15 K1 65.00(17) . . ?
C14 C15 H15 112.3 . . ?
Si2 C29 H29 106.3 . . ?
C30 C29 Si2 116.0(2) . . ?
C30 C29 H29 106.3 . . ?
C30 C29 C31 108.3(2) . . ?
C31 C29 Si2 113.0(2) . . ?
C31 C29 H29 106.3 . . ?
Si1 C20 H20 105.7 . . ?
C22 C20 Si1 114.3(2) . . ?
C22 C20 H20 105.7 . . ?
C22 C20 C21 109.0(3) . . ?
C21 C20 Si1 115.52(19) . . ?
C21 C20 H20 105.7 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
Si4 C12 Lu1 149.85(15) . . ?
C13 C12 Lu1 72.55(17) . . ?
C13 C12 Si4 114.0(2) . . ?
C11 C12 Lu1 69.37(17) . . ?
C11 C12 Si4 115.3(2) . . ?
C11 C12 C13 129.9(3) . . ?
Si1 C17 H17 106.1 . . ?
C19 C17 Si1 116.8(2) . . ?
C19 C17 H17 106.1 . . ?
C18 C17 Si1 112.7(2) . . ?
C18 C17 C19 108.4(3) . . ?
C18 C17 H17 106.1 . . ?
Si4 C44 H44 106.1 . . ?
C46 C44 Si4 113.9(2) . . ?
C46 C44 H44 106.1 . . ?
C45 C44 Si4 117.0(2) . . ?
C45 C44 H44 106.1 . . ?
C45 C44 C46 107.0(3) . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
Si2 C26 H26 105.2 . . ?
C27 C26 Si2 115.9(2) . . ?
C27 C26 H26 105.2 . . ?
C28 C26 Si2 114.8(2) . . ?
C28 C26 C27 109.4(3) . . ?
C28 C26 H26 105.2 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
Lu1 C6 K1 102.35(9) 2_656 . ?
Lu1 C6 H6 131.9 2_656 . ?
K1 C6 H6 125.7 . . ?
C5 C6 Lu1 76.41(18) . 2_656 ?
C5 C6 K1 78.41(16) . . ?
C5 C6 H6 112.6 . . ?
C5 C6 C7 134.8(3) . . ?
C7 C6 Lu1 73.87(17) . 2_656 ?
C7 C6 K1 75.69(15) . . ?
C7 C6 H6 112.6 . . ?
Si2 C32 H32 105.0 . . ?
C34 C32 Si2 113.6(2) . . ?
C34 C32 C33 109.3(3) . . ?
C34 C32 H32 105.0 . . ?
C33 C32 Si2 117.7(2) . . ?
C33 C32 H32 105.0 . . ?
Si4 C50 H50 105.9 . . ?
C52 C50 Si4 114.3(2) . . ?
C52 C50 C51 110.0(3) . . ?
C52 C50 H50 105.9 . . ?
C51 C50 Si4 114.0(2) . . ?
C51 C50 H50 105.9 . . ?
Si4 C47 H47 104.7 . . ?
C49 C47 Si4 118.4(2) . . ?
C49 C47 H47 104.7 . . ?
C48 C47 Si4 112.4(2) . . ?
C48 C47 C49 110.6(3) . . ?
C48 C47 H47 104.7 . . ?
Si1 C23 H23 105.7 . . ?
C24 C23 Si1 112.3(2) . . ?
C24 C23 H23 105.7 . . ?
C25 C23 Si1 117.8(2) . . ?
C25 C23 C24 108.8(3) . . ?
C25 C23 H23 105.7 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Lu1 C13 K1 120.05(10) . . ?
Lu1 C13 H13 140.1 . . ?
K1 C13 H13 95.0 . . ?
C12 C13 Lu1 76.50(18) . . ?
C12 C13 K1 109.09(18) . . ?
C12 C13 H13 111.6 . . ?
C14 C13 Lu1 70.62(18) . . ?
C14 C13 K1 67.00(17) . . ?
C14 C13 C12 136.7(3) . . ?
C14 C13 H13 111.6 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Lu1 C10 H10 129.5 . . ?
C11 C10 Lu1 74.16(16) . . ?
C11 C10 H10 111.4 . . ?
C11 C10 C9 137.2(3) . . ?
C9 C10 Lu1 78.98(16) . . ?
C9 C10 H10 111.4 . . ?
Lu1 C11 H11 130.0 . . ?
C12 C11 Lu1 79.39(17) . . ?
C12 C11 H11 111.2 . . ?
C10 C11 Lu1 73.76(16) . . ?
C10 C11 C12 137.7(3) . . ?
C10 C11 H11 111.2 . . ?
Si3 C9 Lu1 148.29(16) . . ?
C16 C9 Lu1 72.06(15) . . ?
C16 C9 Si3 114.9(2) . . ?
C16 C9 C10 130.5(3) . . ?
C10 C9 Lu1 69.64(15) . . ?
C10 C9 Si3 114.3(2) . . ?
Si3 C35 H35 106.0 . . ?
C37 C35 Si3 114.2(2) . . ?
C37 C35 H35 106.0 . . ?
C36 C35 Si3 114.4(2) . . ?
C36 C35 C37 109.5(3) . . ?
C36 C35 H35 106.0 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si3 C41 H41 106.7 . . ?
C43 C41 Si3 112.6(2) . . ?
C43 C41 C42 110.3(3) . . ?
C43 C41 H41 106.7 . . ?
C42 C41 Si3 113.4(2) . . ?
C42 C41 H41 106.7 . . ?
Si3 C38 H38 106.0 . . ?
C40 C38 Si3 113.7(2) . . ?
C40 C38 H38 106.0 . . ?
C39 C38 Si3 114.5(2) . . ?
C39 C38 C40 109.9(3) . . ?
C39 C38 H38 106.0 . . ?
Lu1 C14 K1 134.25(11) . . ?
Lu1 C14 H14 129.8 . . ?
K1 C14 H14 95.9 . . ?
C15 C14 Lu1 73.52(18) . . ?
C15 C14 K1 88.81(18) . . ?
C15 C14 H14 112.4 . . ?
C13 C14 Lu1 78.20(18) . . ?
C13 C14 K1 86.71(18) . . ?
C13 C14 C15 135.2(3) . . ?
C13 C14 H14 112.4 . . ?
Lu1 C1 K1 96.97(8) 2_656 . ?
Si1 C1 Lu1 143.03(15) . 2_656 ?
Si1 C1 K1 119.97(12) . . ?
C2 C1 Lu1 69.52(15) . 2_656 ?
C2 C1 K1 81.58(18) . . ?
C2 C1 Si1 114.38(17) . . ?
C8 C1 Lu1 71.96(14) . 2_656 ?
C8 C1 K1 72.69(15) . . ?
C8 C1 Si1 115.6(2) . . ?
C8 C1 C2 130.0(2) . . ?
Lu1 C8 K1 101.16(9) 2_656 . ?
Lu1 C8 H8 135.9 2_656 . ?
K1 C8 H8 122.7 . . ?
C1 C8 Lu1 77.97(15) . 2_656 ?
C1 C8 K1 80.77(15) . . ?
C1 C8 H8 111.5 . . ?
C1 C8 C7 136.9(3) . . ?
C7 C8 Lu1 71.44(15) . 2_656 ?
C7 C8 K1 76.36(15) . . ?
C7 C8 H8 111.5 . . ?
Lu1 C3 K1 97.32(9) 2_656 . ?
Lu1 C3 H3 128.5 2_656 . ?
K1 C3 H3 134.2 . . ?
C2 C3 Lu1 75.95(16) . 2_656 ?
C2 C3 K1 76.34(17) . . ?
C2 C3 H3 110.9 . . ?
C2 C3 C4 138.1(3) . . ?
C4 C3 Lu1 78.32(16) . 2_656 ?
C4 C3 K1 74.81(17) . . ?
C4 C3 H3 110.9 . . ?
Lu1 C5 K1 100.12(9) 2_656 . ?
Lu1 C5 H5 137.1 2_656 . ?
K1 C5 H5 122.6 . . ?
C6 C5 Lu1 72.67(18) . 2_656 ?
C6 C5 K1 75.01(16) . . ?
C6 C5 H5 112.1 . . ?
C6 C5 C4 135.8(3) . . ?
C4 C5 Lu1 75.32(18) . 2_656 ?
C4 C5 K1 81.57(16) . . ?
C4 C5 H5 112.1 . . ?
Lu1 C7 K1 103.13(8) 2_656 . ?
Lu1 C7 H7 129.7 2_656 . ?
K1 C7 H7 127.1 . . ?
C6 C7 Lu1 74.64(17) . 2_656 ?
C6 C7 K1 77.27(16) . . ?
C6 C7 H7 112.0 . . ?
C8 C7 Lu1 77.59(15) . 2_656 ?
C8 C7 K1 76.57(14) . . ?
C8 C7 C6 135.9(2) . . ?
C8 C7 H7 112.0 . . ?
Lu1 C4 K1 96.72(8) 2_656 . ?
Si2 C4 Lu1 145.16(15) . 2_656 ?
Si2 C4 K1 118.04(13) . . ?
C3 C4 Lu1 70.35(17) . 2_656 ?
C3 C4 K1 79.75(17) . . ?
C3 C4 Si2 115.9(2) . . ?
C3 C4 C5 130.7(3) . . ?
C5 C4 Lu1 73.63(17) . 2_656 ?
C5 C4 K1 72.19(16) . . ?
C5 C4 Si2 113.0(2) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?

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
Lu1 C16 C15 K1 119.85(11) . . . . ?
Lu1 C16 C15 C14 51.1(4) . . . . ?
Lu1 C16 C9 Si3 146.67(19) . . . . ?
Lu1 C16 C9 C10 -40.8(3) . . . . ?
Lu1 C2 C1 K1 100.73(6) 2_656 . . . ?
Lu1 C2 C1 Si1 -140.09(17) 2_656 . . . ?
Lu1 C2 C1 C8 41.8(3) 2_656 . . . ?
Lu1 C2 C3 K1 -101.30(6) 2_656 . . . ?
Lu1 C2 C3 C4 -53.7(4) 2_656 . . . ?
Lu1 C15 C14 K1 137.23(9) . . . . ?
Lu1 C15 C14 C13 53.1(4) . . . . ?
Lu1 C12 C13 K1 -117.51(12) . . . . ?
Lu1 C12 C13 C14 -41.1(4) . . . . ?
Lu1 C12 C11 C10 51.1(4) . . . . ?
Lu1 C6 C5 K1 105.91(7) 2_656 . . . ?
Lu1 C6 C5 C4 45.4(4) 2_656 . . . ?
Lu1 C6 C7 K1 -107.67(6) 2_656 . . . ?
Lu1 C6 C7 C8 -52.8(3) 2_656 . . . ?
Lu1 C13 C14 K1 -136.56(9) . . . . ?
Lu1 C13 C14 C15 -51.6(4) . . . . ?
Lu1 C10 C11 C12 -52.8(4) . . . . ?
Lu1 C10 C9 Si3 -145.90(19) . . . . ?
Lu1 C10 C9 C16 41.6(3) . . . . ?
Lu1 C1 C8 K1 103.60(7) 2_656 . . . ?
Lu1 C1 C8 C7 45.2(3) 2_656 . . . ?
Lu1 C8 C7 K1 106.96(7) 2_656 . . . ?
Lu1 C8 C7 C6 51.9(3) 2_656 . . . ?
Lu1 C3 C4 K1 -101.01(7) 2_656 . . . ?
Lu1 C3 C4 Si2 142.69(19) 2_656 . . . ?
Lu1 C3 C4 C5 -45.4(3) 2_656 . . . ?
Lu1 C5 C4 K1 102.86(7) 2_656 . . . ?
Lu1 C5 C4 Si2 -143.58(18) 2_656 . . . ?
Lu1 C5 C4 C3 44.4(3) 2_656 . . . ?
K1 C2 C1 Lu1 -100.73(6) . . . 2_656 ?
K1 C2 C1 Si1 119.17(18) . . . . ?
K1 C2 C1 C8 -58.9(3) . . . . ?
K1 C2 C3 Lu1 101.30(6) . . . 2_656 ?
K1 C2 C3 C4 47.6(4) . . . . ?
K1 C15 C14 Lu1 -137.23(9) . . . . ?
K1 C15 C14 C13 -84.1(4) . . . . ?
K1 C6 C5 Lu1 -105.91(7) . . . 2_656 ?
K1 C6 C5 C4 -60.5(4) . . . . ?
K1 C6 C7 Lu1 107.67(6) . . . 2_656 ?
K1 C6 C7 C8 54.8(3) . . . . ?
K1 C13 C14 Lu1 136.56(9) . . . . ?
K1 C13 C14 C15 85.0(4) . . . . ?
K1 C1 C8 Lu1 -103.60(7) . . . 2_656 ?
K1 C1 C8 C7 -58.4(3) . . . . ?
K1 C8 C7 Lu1 -106.96(7) . . . 2_656 ?
K1 C8 C7 C6 -55.1(3) . . . . ?
K1 C3 C4 Lu1 101.01(7) . . . 2_656 ?
K1 C3 C4 Si2 -116.30(19) . . . . ?
K1 C3 C4 C5 55.6(3) . . . . ?
K1 C5 C4 Lu1 -102.86(7) . . . 2_656 ?
K1 C5 C4 Si2 113.57(17) . . . . ?
K1 C5 C4 C3 -58.5(3) . . . . ?
Si4 C12 C13 Lu1 -148.47(18) . . . . ?
Si4 C12 C13 K1 94.03(18) . . . . ?
Si4 C12 C13 C14 170.4(3) . . . . ?
Si4 C12 C11 Lu1 147.57(18) . . . . ?
Si4 C12 C11 C10 -161.4(3) . . . . ?
Si1 C1 C8 Lu1 140.87(18) . . . 2_656 ?
Si1 C1 C8 K1 -115.53(17) . . . . ?
Si1 C1 C8 C7 -173.9(3) . . . . ?
C16 C15 C14 Lu1 -52.2(4) . . . . ?
C16 C15 C14 K1 85.1(4) . . . . ?
C16 C15 C14 C13 0.9(7) . . . . ?
C2 C1 C8 Lu1 -41.1(3) . . . 2_656 ?
C2 C1 C8 K1 62.5(3) . . . . ?
C2 C1 C8 C7 4.1(5) . . . . ?
C2 C3 C4 Lu1 53.0(4) . . . 2_656 ?
C2 C3 C4 K1 -48.0(4) . . . . ?
C2 C3 C4 Si2 -164.3(3) . . . . ?
C2 C3 C4 C5 7.6(6) . . . . ?
C15 C16 C9 Lu1 43.6(4) . . . . ?
C15 C16 C9 Si3 -169.8(3) . . . . ?
C15 C16 C9 C10 2.7(6) . . . . ?
C29 Si2 C26 C27 63.0(3) . . . . ?
C29 Si2 C26 C28 -66.0(3) . . . . ?
C29 Si2 C4 Lu1 65.3(3) . . . 2_656 ?
C29 Si2 C4 K1 -119.06(14) . . . . ?
C29 Si2 C4 C3 -27.1(3) . . . . ?
C29 Si2 C4 C5 159.6(2) . . . . ?
C20 Si1 C17 C19 -166.3(3) . . . . ?
C20 Si1 C17 C18 67.3(3) . . . . ?
C20 Si1 C23 C24 62.4(2) . . . . ?
C20 Si1 C23 C25 -170.2(2) . . . . ?
C20 Si1 C1 Lu1 101.8(2) . . . 2_656 ?
C20 Si1 C1 K1 -75.92(15) . . . . ?
C20 Si1 C1 C2 -170.3(2) . . . . ?
C20 Si1 C1 C8 8.1(3) . . . . ?
C12 Si4 C44 C46 -152.2(2) . . . . ?
C12 Si4 C44 C45 82.1(3) . . . . ?
C12 Si4 C50 C52 179.8(2) . . . . ?
C12 Si4 C50 C51 -52.4(3) . . . . ?
C12 C13 C14 Lu1 42.7(4) . . . . ?
C12 C13 C14 K1 -93.9(4) . . . . ?
C12 C13 C14 C15 -8.9(7) . . . . ?
C17 Si1 C23 C24 -53.1(3) . . . . ?
C17 Si1 C23 C25 74.4(2) . . . . ?
C17 Si1 C1 Lu1 -143.42(18) . . . 2_656 ?
C17 Si1 C1 K1 38.82(16) . . . . ?
C17 Si1 C1 C2 -55.5(3) . . . . ?
C17 Si1 C1 C8 122.8(2) . . . . ?
C44 Si4 C12 Lu1 59.6(3) . . . . ?
C44 Si4 C12 C13 156.1(2) . . . . ?
C44 Si4 C12 C11 -32.7(3) . . . . ?
C44 Si4 C50 C52 -58.4(3) . . . . ?
C44 Si4 C50 C51 69.4(3) . . . . ?
C26 Si2 C29 C30 -37.7(3) . . . . ?
C26 Si2 C29 C31 88.2(3) . . . . ?
C26 Si2 C4 Lu1 -173.5(2) . . . 2_656 ?
C26 Si2 C4 K1 2.11(17) . . . . ?
C26 Si2 C4 C3 94.1(3) . . . . ?
C26 Si2 C4 C5 -79.3(2) . . . . ?
C6 C5 C4 Lu1 -44.7(4) . . . 2_656 ?
C6 C5 C4 K1 58.2(4) . . . . ?
C6 C5 C4 Si2 171.7(3) . . . . ?
C6 C5 C4 C3 -0.3(6) . . . . ?
C32 Si2 C29 C30 -154.3(2) . . . . ?
C32 Si2 C29 C31 -28.4(3) . . . . ?
C32 Si2 C26 C27 180.0(2) . . . . ?
C32 Si2 C26 C28 51.0(3) . . . . ?
C32 Si2 C4 Lu1 -55.9(3) . . . 2_656 ?
C32 Si2 C4 K1 119.75(14) . . . . ?
C32 Si2 C4 C3 -148.3(2) . . . . ?
C32 Si2 C4 C5 38.4(3) . . . . ?
C50 Si4 C12 Lu1 -179.1(3) . . . . ?
C50 Si4 C12 C13 -82.5(2) . . . . ?
C50 Si4 C12 C11 88.7(3) . . . . ?
C50 Si4 C44 C46 89.3(3) . . . . ?
C50 Si4 C44 C45 -36.4(3) . . . . ?
C47 Si4 C12 Lu1 -61.3(3) . . . . ?
C47 Si4 C12 C13 35.3(3) . . . . ?
C47 Si4 C12 C11 -153.5(2) . . . . ?
C47 Si4 C44 C46 -27.3(3) . . . . ?
C47 Si4 C44 C45 -153.0(2) . . . . ?
C47 Si4 C50 C52 57.8(3) . . . . ?
C47 Si4 C50 C51 -174.5(2) . . . . ?
C23 Si1 C17 C19 -49.4(3) . . . . ?
C23 Si1 C17 C18 -175.9(2) . . . . ?
C23 Si1 C1 Lu1 -19.0(2) . . . 2_656 ?
C23 Si1 C1 K1 163.24(12) . . . . ?
C23 Si1 C1 C2 68.9(3) . . . . ?
C23 Si1 C1 C8 -112.8(2) . . . . ?
C13 C12 C11 Lu1 -42.9(3) . . . . ?
C13 C12 C11 C10 8.2(6) . . . . ?
C11 C12 C13 Lu1 41.9(3) . . . . ?
C11 C12 C13 K1 -75.6(4) . . . . ?
C11 C12 C13 C14 0.8(6) . . . . ?
C11 C10 C9 Lu1 -51.7(4) . . . . ?
C11 C10 C9 Si3 162.4(3) . . . . ?
C11 C10 C9 C16 -10.2(6) . . . . ?
C9 Si3 C41 C43 -61.7(2) . . . . ?
C9 Si3 C41 C42 64.3(3) . . . . ?
C9 C16 C15 Lu1 -45.2(4) . . . . ?
C9 C16 C15 K1 74.7(4) . . . . ?
C9 C16 C15 C14 6.0(7) . . . . ?
C9 C10 C11 Lu1 53.2(4) . . . . ?
C9 C10 C11 C12 0.5(7) . . . . ?
C35 Si3 C9 Lu1 70.8(3) . . . . ?
C35 Si3 C9 C16 -25.1(3) . . . . ?
C35 Si3 C9 C10 161.1(2) . . . . ?
C35 Si3 C41 C43 57.6(3) . . . . ?
C35 Si3 C41 C42 -176.3(2) . . . . ?
C41 Si3 C9 Lu1 -173.9(2) . . . . ?
C41 Si3 C9 C16 90.1(3) . . . . ?
C41 Si3 C9 C10 -83.6(3) . . . . ?
C38 Si3 C9 Lu1 -57.5(3) . . . . ?
C38 Si3 C9 C16 -153.4(2) . . . . ?
C38 Si3 C9 C10 32.8(3) . . . . ?
C38 Si3 C41 C43 179.7(2) . . . . ?
C38 Si3 C41 C42 -54.3(3) . . . . ?
C1 Si1 C17 C19 78.1(3) . . . . ?
C1 Si1 C17 C18 -48.3(3) . . . . ?
C1 Si1 C23 C24 -177.3(2) . . . . ?
C1 Si1 C23 C25 -49.8(3) . . . . ?
C1 C2 C3 Lu1 52.8(4) . . . 2_656 ?
C1 C2 C3 K1 -48.5(4) . . . . ?
C1 C2 C3 C4 -0.9(7) . . . . ?
C1 C8 C7 Lu1 -47.1(3) . . . 2_656 ?
C1 C8 C7 K1 59.9(3) . . . . ?
C1 C8 C7 C6 4.8(6) . . . . ?
C3 C2 C1 Lu1 -50.5(3) . . . 2_656 ?
C3 C2 C1 K1 50.2(4) . . . . ?
C3 C2 C1 Si1 169.4(3) . . . . ?
C3 C2 C1 C8 -8.7(6) . . . . ?
C5 C6 C7 Lu1 50.8(4) . . . 2_656 ?
C5 C6 C7 K1 -56.9(4) . . . . ?
C5 C6 C7 C8 -2.1(6) . . . . ?
C7 C6 C5 Lu1 -50.0(3) . . . 2_656 ?
C7 C6 C5 K1 56.0(3) . . . . ?
C7 C6 C5 C4 -4.5(6) . . . . ?
C4 Si2 C29 C30 80.5(3) . . . . ?
C4 Si2 C29 C31 -153.5(2) . . . . ?
C4 Si2 C26 C27 -57.5(3) . . . . ?
C4 Si2 C26 C28 173.4(2) . . . . ?


_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'
_STOE_detector_distance          '40.0 mm'
_STOE_detector_pixelsize_x       '0.075 mm'
_STOE_detector_pixelsize_y       '0.075 mm'
_STOE_detector_size_x            '8.0 cm'
_STOE_detector_size_y            '7.7 cm'
_STOE_evaluation_integration_A   10.1
_STOE_evaluation_integration_B   -0.1
_STOE_evaluation_integration_EMS 0.014
_STOE_evaluation_LANA_BIS_l_even_max -
_STOE_evaluation_LANA_BIS_l_odd_max -
_STOE_evaluation_LANA_BOS_l_even_max 4
_STOE_evaluation_LANA_BOS_l_odd_max 1
_STOE_evaluation_LANA_completeness 80.3
_STOE_evaluation_LANA_DXS_max_order 1
_STOE_evaluation_LANA_DYS_max_order 1
_STOE_evaluation_LANA_FS_max_order 3
_STOE_evaluation_LANA_max_2theta_available 60.4
_STOE_evaluation_LANA_max_2theta_desired 60.4
_STOE_evaluation_LANA_mean_redundancy 2.6
_STOE_evaluation_LANA_number_refls_after_OR 34030
_STOE_evaluation_LANA_number_refls_outliers 3900
_STOE_evaluation_LANA_number_refls_total 37930
_STOE_evaluation_LANA_number_refls_unique 13142
_STOE_evaluation_LANA_number_refls_written 34030
_STOE_evaluation_LANA_OR_c1      0.035
_STOE_evaluation_LANA_OR_c2      0
_STOE_evaluation_LANA_OR_c3      0
_STOE_evaluation_LANA_OR_c4      0.7
_STOE_evaluation_LANA_point_group 2/m
_STOE_evaluation_LANA_table      
;
#----------------------------------------------------------------------------
2Theta           6.4   12.8   19.2   25.6   32.0   38.4   44.8   51.2   57.6
#----------------------------------------------------------------------------
<Resolution>    5.48   3.01   2.08   1.59   1.28   1.08   0.93   0.83   0.75
N(total)         199    958   2518   4522   7065   7852   7279   6044   1493
<Redundancy>     2.3    2.8    3.5    3.7    3.9    3.2    2.3    1.7    1.2
Complet. [%%]    97.2   98.5   99.7  100.0  100.0   99.6   98.7   92.3   29.1
<I/sigma>       63.8   32.4   24.9   14.7   10.9    7.8    4.5    2.8    1.7
R(int)         0.045  0.026  0.020  0.026  0.034  0.045  0.073  0.108  0.142
#----------------------------------------------------------------------------
;
_STOE_measurement_identifier     CU287
_STOE_measurement_max_exposure_per_frame '10.0 s'
_STOE_measurement_mean_exposure_per_frame '10.0 s'
_STOE_measurement_min_exposure_per_frame '10.0 s'
_STOE_measurement_total_exposure_time '41 min'
_STOE_measurement_total_frame_number 247
_STOE_measurement_total_run_number 6
_STOE_measurement_tube_power     '49.8 W'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cu289
_database_code_depnum_ccdc_archive 'CCDC 2309731'
loop_
_audit_author_name
_audit_author_address
' Cedric Uhlmann'
;Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2023-11-22 deposited with the CCDC.	2023-12-06 downloaded from the CCDC.
;
_audit_creation_date             2023-10-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
roesky@kit.edu
cedric.uhlmann@kit.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H95 Er K Si4'
_chemical_formula_sum            'C52 H95 Er K Si4'
_chemical_formula_weight         1038.99
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.8618(9)
_cell_length_b                   17.3571(8)
_cell_length_c                   21.5304(17)
_cell_angle_alpha                90
_cell_angle_beta                 97.390(6)
_cell_angle_gamma                90
_cell_volume                     5507.8(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17615
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.75
_cell_measurement_theta_min      1.96
_shelx_estimated_absorpt_T_max   0.750
_shelx_estimated_absorpt_T_min   0.601
_exptl_absorpt_coefficient_mu    1.717
_exptl_absorpt_correction_T_max  0.7363
_exptl_absorpt_correction_T_min  0.5669
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270. Afterwards scaling of
reflection intensities was performed within STOE LANA. J. Koziskova, F. Hahn,
J. Richter, J. Kozisek, Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136-140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2200
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
5 0 3 0.1090
-5 0 -3 0.1050
1 7 -2 0.2070
-2 -9 3 0.1230
5 6 0 0.1800
-1 1 -1 0.1790
-3 1 4 0.0880
1 1 6 0.0940
3 -2 -8 0.0900

_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.241
_exptl_crystal_size_min          0.178
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.808
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            34803
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.808
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.070
_diffrn_reflns_theta_min         1.908
_diffrn_ambient_temperature      100
_diffrn_detector                 'EIGER2 1M CDTE'
_diffrn_detector_area_resol_mean 13.33
_diffrn_detector_type            ?
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.808
_diffrn_measurement_details      
;
 262 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    '1.2 0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   Axo_Mo
_diffrn_source_current           0.830
_diffrn_source_power             0.050
_diffrn_source_voltage           60
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10975
_reflns_number_total             13056
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'X-Area Recipe 1.37.0.0 (STOE, 2021)'
_computing_data_collection       'X-Area Pilatus3_SV 1.31.186.0 (STOE, 2022)'
_computing_data_reduction        
;
X-Area Integrate 2.5.3.0 (STOE, 2021)
X-Area LANA 2.7.5.0 (STOE, 2022)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.720
_refine_diff_density_min         -0.671
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     546
_refine_ls_number_reflns         13056
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0226
_refine_ls_restrained_S_all      0.954
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0408P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0587
_refine_ls_wR_factor_ref         0.0604
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C29(H29), C49(H49), C43(H43), C40(H40), C46(H46), C20(H20), C26(H26),
 C17(H17), C23(H23), C32(H32), C37(H37), C34(H34)
2.b Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B)
2.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C3(H3), C15(H15), C7(H7), C2(H2), C6(H6), C8(H8), C14(H14), C5(H5),
 C11(H11), C10(H10), C16(H16)
2.d Idealised Me refined as rotating group:
 C42(H42A,H42B,H42C), C27(H27A,H27B,H27C), C44(H44A,H44B,H44C), C41(H41A,H41B,
 H41C), C25(H25A,H25B,H25C), C28(H28A,H28B,H28C), C013(H01A,H01B,H01C),
 C30(H30A,H30B,H30C), C50(H50A,H50B,H50C), C19(H19A,H19B,H19C), C51(H51A,H51B,
 H51C), C45(H45A,H45B,H45C), C38(H38A,H38B,H38C), C22(H22A,H22B,H22C), C48(H48A,
 H48B,H48C), C33(H33A,H33B,H33C), C47(H47A,H47B,H47C), C35(H35A,H35B,H35C),
 C21(H21A,H21B,H21C), C18(H18A,H18B,H18C), C39(H39A,H39B,H39C), C36(H36A,H36B,
 H36C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.30917(2) 0.51121(2) 0.73238(2) 0.01040(3) Uani 1 1 d . . . . .
K1 K 0.26507(3) 0.79301(2) 0.68143(2) 0.01969(9) Uani 1 1 d . . . . .
Si3 Si 0.53306(3) 0.67562(3) 0.78947(2) 0.01187(10) Uani 1 1 d . . . . .
Si1 Si 0.52188(3) 0.34765(3) 0.80205(2) 0.01222(10) Uani 1 1 d . . . . .
Si4 Si 0.27526(3) 0.53170(3) 0.52645(2) 0.01301(10) Uani 1 1 d . . . . .
Si2 Si 0.11971(3) 0.51005(3) 0.87466(2) 0.01160(10) Uani 1 1 d . . . . .
C13 C 0.34559(12) 0.65593(10) 0.76740(9) 0.0129(4) Uani 1 1 d . . . . .
H13 H 0.357492 0.684765 0.805060 0.016 Uiso 1 1 calc R U . . .
C3 C 0.37515(12) 0.43611(11) 0.83302(8) 0.0126(4) Uani 1 1 d . . . . .
H3 H 0.424624 0.449488 0.863561 0.015 Uiso 1 1 calc R U . . .
C15 C 0.19896(12) 0.61989(10) 0.69395(9) 0.0126(4) Uani 1 1 d . . . . .
H15 H 0.135769 0.625164 0.695918 0.015 Uiso 1 1 calc R U . . .
C7 C 0.18644(12) 0.40246(11) 0.71118(9) 0.0137(4) Uani 1 1 d . . . . .
H7 H 0.138174 0.396853 0.678008 0.016 Uiso 1 1 calc R U . . .
C2 C 0.29271(12) 0.46776(11) 0.84826(9) 0.0124(4) Uani 1 1 d . . . . .
H2 H 0.301696 0.494798 0.886926 0.015 Uiso 1 1 calc R U . . .
C6 C 0.26734(12) 0.36891(10) 0.69646(9) 0.0130(4) Uani 1 1 d . . . . .
H6 H 0.260130 0.345106 0.656401 0.016 Uiso 1 1 calc R U . . .
C8 C 0.15887(12) 0.44217(11) 0.76249(9) 0.0134(4) Uani 1 1 d . . . . .
H8 H 0.095785 0.453366 0.756033 0.016 Uiso 1 1 calc R U . . .
C1 C 0.20010(12) 0.46987(10) 0.82117(9) 0.0120(4) Uani 1 1 d . . . . .
C4 C 0.40460(12) 0.38983(10) 0.78467(8) 0.0124(4) Uani 1 1 d . . . . .
C12 C 0.42694(12) 0.63103(10) 0.74557(9) 0.0119(4) Uani 1 1 d . . . . .
C14 C 0.25189(12) 0.64901(10) 0.74774(9) 0.0127(4) Uani 1 1 d . . . . .
H14 H 0.216088 0.668500 0.777719 0.015 Uiso 1 1 calc R U . . .
C5 C 0.35628(12) 0.36251(10) 0.72733(9) 0.0132(4) Uani 1 1 d . . . . .
H5 H 0.393685 0.332378 0.704175 0.016 Uiso 1 1 calc R U . . .
C11 C 0.44116(12) 0.58679(10) 0.69217(9) 0.0127(4) Uani 1 1 d . . . . .
H11 H 0.503259 0.573368 0.692939 0.015 Uiso 1 1 calc R U . . .
C10 C 0.38840(12) 0.55748(10) 0.63855(8) 0.0126(4) Uani 1 1 d . . . . .
H10 H 0.424383 0.529467 0.612935 0.015 Uiso 1 1 calc R U . . .
C9 C 0.29499(12) 0.55853(10) 0.61219(8) 0.0125(4) Uani 1 1 d . . . . .
C16 C 0.21719(12) 0.58475(11) 0.63781(9) 0.0142(4) Uani 1 1 d . . . . .
H16 H 0.163215 0.576482 0.609833 0.017 Uiso 1 1 calc R U . . .
C29 C 0.13439(12) 0.45557(11) 0.95183(9) 0.0161(4) Uani 1 1 d . . . . .
H29 H 0.079428 0.467646 0.972384 0.019 Uiso 1 1 calc R U . . .
C49 C 0.36091(13) 0.45646(11) 0.50750(9) 0.0164(4) Uani 1 1 d . . . . .
H49 H 0.421987 0.480651 0.518286 0.020 Uiso 1 1 calc R U . . .
C43 C 0.29573(13) 0.62260(11) 0.48089(9) 0.0176(4) Uani 1 1 d . . . . .
H43 H 0.283313 0.609366 0.435395 0.021 Uiso 1 1 calc R U . . .
C40 C 0.52539(12) 0.69400(12) 0.87575(9) 0.0172(4) Uani 1 1 d . . . . .
H40 H 0.589112 0.705675 0.894282 0.021 Uiso 1 1 calc R U . . .
C42 C 0.50020(14) 0.62149(12) 0.91023(10) 0.0231(4) Uani 1 1 d . . . . .
H42A H 0.507558 0.631428 0.955406 0.035 Uiso 1 1 calc R U . . .
H42B H 0.539963 0.578939 0.901343 0.035 Uiso 1 1 calc R U . . .
H42C H 0.436952 0.607710 0.896003 0.035 Uiso 1 1 calc R U . . .
C46 C 0.15237(14) 0.50307(11) 0.50054(10) 0.0186(4) Uani 1 1 d . . . . .
H46 H 0.114457 0.541704 0.519836 0.022 Uiso 1 1 calc R U . . .
C27 C 0.22606(13) 0.64944(12) 0.91003(9) 0.0202(4) Uani 1 1 d . . . . .
H27A H 0.246956 0.633373 0.953114 0.030 Uiso 1 1 calc R U . . .
H27B H 0.224866 0.705822 0.907736 0.030 Uiso 1 1 calc R U . . .
H27C H 0.267497 0.629325 0.882024 0.030 Uiso 1 1 calc R U . . .
C44 C 0.39374(14) 0.65144(12) 0.49295(11) 0.0260(5) Uani 1 1 d . . . . .
H44A H 0.400134 0.697885 0.468010 0.039 Uiso 1 1 calc R U . . .
H44B H 0.434716 0.611367 0.481059 0.039 Uiso 1 1 calc R U . . .
H44C H 0.409129 0.663543 0.537513 0.039 Uiso 1 1 calc R U . . .
C41 C 0.47005(14) 0.76332(12) 0.89373(10) 0.0237(5) Uani 1 1 d . . . . .
H41A H 0.405530 0.754429 0.879663 0.036 Uiso 1 1 calc R U . . .
H41B H 0.490009 0.809894 0.873700 0.036 Uiso 1 1 calc R U . . .
H41C H 0.479291 0.769892 0.939315 0.036 Uiso 1 1 calc R U . . .
C25 C 0.45915(14) 0.24376(13) 0.89345(10) 0.0257(5) Uani 1 1 d . . . . .
H25A H 0.501954 0.256808 0.930457 0.039 Uiso 1 1 calc R U . . .
H25B H 0.435539 0.191654 0.898121 0.039 Uiso 1 1 calc R U . . .
H25C H 0.408807 0.280644 0.889173 0.039 Uiso 1 1 calc R U . . .
C20 C 0.58349(12) 0.33543(11) 0.73025(9) 0.0164(4) Uani 1 1 d . . . . .
H20 H 0.647416 0.322581 0.747556 0.020 Uiso 1 1 calc R U . . .
C28 C 0.06556(14) 0.64524(12) 0.93636(10) 0.0227(4) Uani 1 1 d . . . . .
H28A H 0.002828 0.632591 0.919671 0.034 Uiso 1 1 calc R U . . .
H28B H 0.071483 0.701114 0.942028 0.034 Uiso 1 1 calc R U . . .
H28C H 0.081507 0.619479 0.976779 0.034 Uiso 1 1 calc R U . . .
C26 C 0.13003(12) 0.61769(11) 0.88998(9) 0.0157(4) Uani 1 1 d . . . . .
H26 H 0.108191 0.643185 0.849163 0.019 Uiso 1 1 calc R U . . .
C17 C 0.59555(12) 0.41154(11) 0.85951(9) 0.0171(4) Uani 1 1 d . . . . .
H17 H 0.577056 0.465805 0.848738 0.021 Uiso 1 1 calc R U . . .
C23 C 0.50808(13) 0.24719(11) 0.83472(10) 0.0201(4) Uani 1 1 d . . . . .
H23 H 0.468011 0.218844 0.801448 0.024 Uiso 1 1 calc R U . . .
C32 C -0.00034(12) 0.48865(11) 0.83691(9) 0.0149(4) Uani 1 1 d . . . . .
H32 H 0.002765 0.438339 0.814659 0.018 Uiso 1 1 calc R U . . .
C013 C -0.07025(13) 0.47771(12) 0.88276(11) 0.0226(5) Uani 1 1 d . . . . .
H01A H -0.051537 0.434831 0.911112 0.034 Uiso 1 1 calc R U . . .
H01B H -0.129710 0.466351 0.859277 0.034 Uiso 1 1 calc R U . . .
H01C H -0.074168 0.524975 0.907169 0.034 Uiso 1 1 calc R U . . .
C30 C 0.21583(14) 0.47760(13) 0.99920(10) 0.0241(5) Uani 1 1 d . . . . .
H30A H 0.272022 0.465129 0.982030 0.036 Uiso 1 1 calc R U . . .
H30B H 0.213672 0.448827 1.038140 0.036 Uiso 1 1 calc R U . . .
H30C H 0.214031 0.532984 1.007810 0.036 Uiso 1 1 calc R U . . .
C50 C 0.35330(15) 0.43618(13) 0.43759(9) 0.0262(5) Uani 1 1 d . . . . .
H50A H 0.405413 0.404606 0.429911 0.039 Uiso 1 1 calc R U . . .
H50B H 0.352498 0.483651 0.412886 0.039 Uiso 1 1 calc R U . . .
H50C H 0.297130 0.407326 0.425356 0.039 Uiso 1 1 calc R U . . .
C19 C 0.58368(13) 0.40048(12) 0.92877(9) 0.0199(4) Uani 1 1 d . . . . .
H19A H 0.518889 0.400073 0.933242 0.030 Uiso 1 1 calc R U . . .
H19B H 0.613497 0.442865 0.953500 0.030 Uiso 1 1 calc R U . . .
H19C H 0.611083 0.351449 0.943748 0.030 Uiso 1 1 calc R U . . .
C37 C 0.63731(12) 0.61205(11) 0.78594(9) 0.0150(4) Uani 1 1 d . . . . .
H37 H 0.615868 0.557593 0.787788 0.018 Uiso 1 1 calc R U . . .
C51 C 0.36250(13) 0.38274(11) 0.54656(10) 0.0206(4) Uani 1 1 d . . . . .
H51A H 0.304334 0.355887 0.537157 0.031 Uiso 1 1 calc R U . . .
H51B H 0.372605 0.395906 0.591176 0.031 Uiso 1 1 calc R U . . .
H51C H 0.411579 0.349186 0.536374 0.031 Uiso 1 1 calc R U . . .
C45 C 0.23058(13) 0.68754(12) 0.49283(10) 0.0238(5) Uani 1 1 d . . . . .
H45A H 0.240534 0.702024 0.537181 0.036 Uiso 1 1 calc R U . . .
H45B H 0.167873 0.669964 0.481915 0.036 Uiso 1 1 calc R U . . .
H45C H 0.241568 0.732257 0.467057 0.036 Uiso 1 1 calc R U . . .
C38 C 0.68401(13) 0.61824(12) 0.72653(10) 0.0206(4) Uani 1 1 d . . . . .
H38A H 0.639062 0.610650 0.689557 0.031 Uiso 1 1 calc R U . . .
H38B H 0.731203 0.578677 0.727437 0.031 Uiso 1 1 calc R U . . .
H38C H 0.711566 0.669348 0.724670 0.031 Uiso 1 1 calc R U . . .
C22 C 0.55352(14) 0.26947(12) 0.68494(10) 0.0236(4) Uani 1 1 d . . . . .
H22A H 0.542804 0.223058 0.708846 0.035 Uiso 1 1 calc R U . . .
H22B H 0.601145 0.259176 0.658509 0.035 Uiso 1 1 calc R U . . .
H22C H 0.497441 0.284012 0.658494 0.035 Uiso 1 1 calc R U . . .
C48 C 0.12541(14) 0.42433(13) 0.52436(10) 0.0266(5) Uani 1 1 d . . . . .
H48A H 0.154995 0.383576 0.502855 0.040 Uiso 1 1 calc R U . . .
H48B H 0.059412 0.418212 0.515910 0.040 Uiso 1 1 calc R U . . .
H48C H 0.144550 0.420794 0.569555 0.040 Uiso 1 1 calc R U . . .
C31 C 0.13364(16) 0.36819(12) 0.94237(10) 0.0274(5) Uani 1 1 d . . . . .
H31A H 0.069584 0.351039 0.937104 0.033 Uiso 1 1 calc R U . . .
H31B H 0.163642 0.344502 0.981477 0.033 Uiso 1 1 calc R U . . .
C33 C -0.03757(13) 0.54753(12) 0.78658(10) 0.0217(4) Uani 1 1 d . . . . .
H33A H -0.053561 0.595271 0.806866 0.033 Uiso 1 1 calc R U . . .
H33B H -0.091670 0.526365 0.761548 0.033 Uiso 1 1 calc R U . . .
H33C H 0.008811 0.558445 0.759295 0.033 Uiso 1 1 calc R U . . .
C34 C 0.54669(13) 0.77303(11) 0.75116(10) 0.0194(4) Uani 1 1 d . . . . .
H34 H 0.492415 0.804151 0.758477 0.023 Uiso 1 1 calc R U . . .
C47 C 0.12396(15) 0.50868(12) 0.42952(10) 0.0255(5) Uani 1 1 d . . . . .
H47A H 0.136409 0.560727 0.415176 0.038 Uiso 1 1 calc R U . . .
H47B H 0.058953 0.497763 0.420005 0.038 Uiso 1 1 calc R U . . .
H47C H 0.158392 0.471135 0.408086 0.038 Uiso 1 1 calc R U . . .
C35 C 0.54522(15) 0.76830(12) 0.67994(10) 0.0266(5) Uani 1 1 d . . . . .
H35A H 0.542943 0.820425 0.662312 0.040 Uiso 1 1 calc R U . . .
H35B H 0.491637 0.739319 0.661762 0.040 Uiso 1 1 calc R U . . .
H35C H 0.600155 0.742140 0.670223 0.040 Uiso 1 1 calc R U . . .
C21 C 0.59081(15) 0.41007(12) 0.69316(10) 0.0246(5) Uani 1 1 d . . . . .
H21A H 0.530470 0.425086 0.672994 0.037 Uiso 1 1 calc R U . . .
H21B H 0.631026 0.401778 0.661099 0.037 Uiso 1 1 calc R U . . .
H21C H 0.615609 0.451056 0.721660 0.037 Uiso 1 1 calc R U . . .
C18 C 0.69711(13) 0.40618(15) 0.85319(11) 0.0315(5) Uani 1 1 d . . . . .
H18A H 0.717628 0.352866 0.860243 0.047 Uiso 1 1 calc R U . . .
H18B H 0.731348 0.439844 0.884263 0.047 Uiso 1 1 calc R U . . .
H18C H 0.707160 0.422402 0.811032 0.047 Uiso 1 1 calc R U . . .
C39 C 0.71036(13) 0.62272(14) 0.84225(10) 0.0275(5) Uani 1 1 d . . . . .
H39A H 0.732765 0.675864 0.843114 0.041 Uiso 1 1 calc R U . . .
H39B H 0.760692 0.587170 0.838749 0.041 Uiso 1 1 calc R U . . .
H39C H 0.684392 0.611957 0.880939 0.041 Uiso 1 1 calc R U . . .
C36 C 0.63001(14) 0.81891(12) 0.78056(11) 0.0283(5) Uani 1 1 d . . . . .
H36A H 0.685459 0.791972 0.772862 0.042 Uiso 1 1 calc R U . . .
H36B H 0.628621 0.823621 0.825782 0.042 Uiso 1 1 calc R U . . .
H36C H 0.629016 0.870373 0.761753 0.042 Uiso 1 1 calc R U . . .
C24 C 0.59598(16) 0.20079(14) 0.84554(12) 0.0363(6) Uani 1 1 d . . . . .
H24A H 0.624405 0.199819 0.806922 0.054 Uiso 1 1 calc R U . . .
H24B H 0.582490 0.148001 0.857574 0.054 Uiso 1 1 calc R U . . .
H24C H 0.637478 0.224786 0.879073 0.054 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
Er1 C13 2.6582(18) . ?
Er1 C3 2.6095(18) . ?
Er1 C15 2.5645(17) . ?
Er1 C7 2.6237(18) . ?
Er1 C2 2.6478(18) . ?
Er1 C6 2.6384(18) . ?
Er1 C8 2.6868(18) . ?
Er1 C14 2.5743(18) . ?
Er1 C11 2.5990(18) . ?
Er1 C10 2.5931(18) . ?
Er1 C9 2.6971(18) . ?
Er1 C16 2.6320(18) . ?
K1 C13 3.1541(18) . ?
K1 C15 3.1836(18) . ?
K1 C1 3.1148(19) 2_556 ?
K1 C4 3.1919(18) 2_556 ?
K1 C14 2.8975(18) . ?
K1 C31 3.480(2) 2_556 ?
Si3 C12 1.8963(18) . ?
Si3 C40 1.903(2) . ?
Si3 C37 1.9115(19) . ?
Si3 C34 1.903(2) . ?
Si1 C4 1.8832(18) . ?
Si1 C20 1.907(2) . ?
Si1 C17 1.9002(19) . ?
Si1 C23 1.901(2) . ?
Si4 C9 1.8898(19) . ?
Si4 C49 1.904(2) . ?
Si4 C43 1.903(2) . ?
Si4 C46 1.906(2) . ?
Si2 C1 1.8958(19) . ?
Si2 C29 1.8998(19) . ?
Si2 C26 1.9000(19) . ?
Si2 C32 1.8997(19) . ?
C13 H13 0.9500 . ?
C13 C12 1.420(2) . ?
C13 C14 1.408(2) . ?
C3 H3 0.9500 . ?
C3 C2 1.419(2) . ?
C3 C4 1.428(3) . ?
C15 H15 0.9500 . ?
C15 C14 1.408(3) . ?
C15 C16 1.411(3) . ?
C7 H7 0.9500 . ?
C7 C6 1.408(3) . ?
C7 C8 1.407(3) . ?
C2 H2 0.9500 . ?
C2 C1 1.425(2) . ?
C6 H6 0.9500 . ?
C6 C5 1.405(2) . ?
C8 H8 0.9500 . ?
C8 C1 1.416(3) . ?
C4 C5 1.427(3) . ?
C12 C11 1.421(3) . ?
C14 H14 0.9500 . ?
C5 H5 0.9500 . ?
C11 H11 0.9500 . ?
C11 C10 1.405(2) . ?
C10 H10 0.9500 . ?
C10 C9 1.431(2) . ?
C9 C16 1.419(3) . ?
C16 H16 0.9500 . ?
C29 H29 1.0000 . ?
C29 C30 1.528(3) . ?
C29 C31 1.530(3) . ?
C49 H49 1.0000 . ?
C49 C50 1.536(3) . ?
C49 C51 1.530(3) . ?
C43 H43 1.0000 . ?
C43 C44 1.531(3) . ?
C43 C45 1.529(3) . ?
C40 H40 1.0000 . ?
C40 C42 1.532(3) . ?
C40 C41 1.535(3) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C46 H46 1.0000 . ?
C46 C48 1.531(3) . ?
C46 C47 1.536(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C27 C26 1.539(3) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25 C23 1.539(3) . ?
C20 H20 1.0000 . ?
C20 C22 1.533(3) . ?
C20 C21 1.533(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28 C26 1.546(3) . ?
C26 H26 1.0000 . ?
C17 H17 1.0000 . ?
C17 C19 1.536(3) . ?
C17 C18 1.536(3) . ?
C23 H23 1.0000 . ?
C23 C24 1.527(3) . ?
C32 H32 1.0000 . ?
C32 C013 1.534(3) . ?
C32 C33 1.540(3) . ?
C013 H01A 0.9800 . ?
C013 H01B 0.9800 . ?
C013 H01C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C37 H37 1.0000 . ?
C37 C38 1.535(3) . ?
C37 C39 1.531(3) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34 1.0000 . ?
C34 C35 1.533(3) . ?
C34 C36 1.538(3) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?

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
C13 Er1 C8 119.89(6) . . ?
C13 Er1 C9 88.41(6) . . ?
C3 Er1 C13 101.27(6) . . ?
C3 Er1 C7 87.92(6) . . ?
C3 Er1 C2 31.31(5) . . ?
C3 Er1 C6 79.92(6) . . ?
C3 Er1 C8 79.17(5) . . ?
C3 Er1 C9 157.43(6) . . ?
C3 Er1 C16 170.73(6) . . ?
C15 Er1 C13 59.65(6) . . ?
C15 Er1 C3 142.33(6) . . ?
C15 Er1 C7 94.14(6) . . ?
C15 Er1 C2 112.39(6) . . ?
C15 Er1 C6 118.52(6) . . ?
C15 Er1 C8 83.67(6) . . ?
C15 Er1 C14 31.79(6) . . ?
C15 Er1 C11 89.96(6) . . ?
C15 Er1 C10 81.72(6) . . ?
C15 Er1 C9 59.91(6) . . ?
C15 Er1 C16 31.47(6) . . ?
C7 Er1 C13 147.23(6) . . ?
C7 Er1 C2 79.20(6) . . ?
C7 Er1 C6 31.04(6) . . ?
C7 Er1 C8 30.70(6) . . ?
C7 Er1 C9 94.90(6) . . ?
C7 Er1 C16 86.22(6) . . ?
C2 Er1 C13 92.41(6) . . ?
C2 Er1 C8 57.66(5) . . ?
C2 Er1 C9 170.23(5) . . ?
C6 Er1 C13 178.09(5) . . ?
C6 Er1 C2 87.86(6) . . ?
C6 Er1 C8 58.76(6) . . ?
C6 Er1 C9 91.00(6) . . ?
C8 Er1 C9 113.74(5) . . ?
C14 Er1 C13 31.16(5) . . ?
C14 Er1 C3 116.91(6) . . ?
C14 Er1 C7 117.18(6) . . ?
C14 Er1 C2 94.10(6) . . ?
C14 Er1 C6 146.94(6) . . ?
C14 Er1 C8 94.85(6) . . ?
C14 Er1 C11 81.38(6) . . ?
C14 Er1 C10 90.18(6) . . ?
C14 Er1 C9 81.61(6) . . ?
C14 Er1 C16 60.09(6) . . ?
C11 Er1 C13 58.84(6) . . ?
C11 Er1 C3 108.03(5) . . ?
C11 Er1 C7 147.43(6) . . ?
C11 Er1 C2 128.52(6) . . ?
C11 Er1 C6 122.30(6) . . ?
C11 Er1 C8 172.77(5) . . ?
C11 Er1 C9 59.73(5) . . ?
C11 Er1 C16 80.60(6) . . ?
C10 Er1 C13 80.33(6) . . ?
C10 Er1 C3 129.92(5) . . ?
C10 Er1 C7 117.55(6) . . ?
C10 Er1 C2 158.21(5) . . ?
C10 Er1 C6 100.08(6) . . ?
C10 Er1 C8 143.23(5) . . ?
C10 Er1 C11 31.40(5) . . ?
C10 Er1 C9 31.30(5) . . ?
C10 Er1 C16 59.33(6) . . ?
C16 Er1 C13 80.08(6) . . ?
C16 Er1 C2 139.94(6) . . ?
C16 Er1 C6 98.51(6) . . ?
C16 Er1 C8 92.17(6) . . ?
C16 Er1 C9 30.84(5) . . ?
C13 K1 Er1 119.76(4) . 2_556 ?
C13 K1 C15 48.42(5) . . ?
C13 K1 C4 120.95(5) . 2_556 ?
C13 K1 C31 124.30(5) . 2_556 ?
C15 K1 Er1 132.60(4) . 2_556 ?
C15 K1 C4 102.48(5) . 2_556 ?
C15 K1 C31 125.98(5) . 2_556 ?
C1 K1 Er1 38.19(3) 2_556 2_556 ?
C1 K1 C13 134.64(5) 2_556 . ?
C1 K1 C15 170.25(5) 2_556 . ?
C1 K1 C4 67.87(5) 2_556 2_556 ?
C1 K1 C31 61.79(5) 2_556 2_556 ?
C4 K1 Er1 37.40(3) 2_556 2_556 ?
C4 K1 C31 114.21(5) 2_556 2_556 ?
C14 K1 Er1 119.73(4) . 2_556 ?
C14 K1 C13 26.46(5) . . ?
C14 K1 C15 26.23(5) . . ?
C14 K1 C1 151.76(5) . 2_556 ?
C14 K1 C4 103.65(5) . 2_556 ?
C14 K1 C31 139.85(5) . 2_556 ?
C31 K1 Er1 98.99(4) 2_556 2_556 ?
C12 Si3 C40 113.86(8) . . ?
C12 Si3 C37 111.78(8) . . ?
C12 Si3 C34 105.94(8) . . ?
C40 Si3 C37 106.64(8) . . ?
C40 Si3 C34 107.29(9) . . ?
C34 Si3 C37 111.31(9) . . ?
C4 Si1 C20 114.26(8) . . ?
C4 Si1 C17 110.09(8) . . ?
C4 Si1 C23 106.79(8) . . ?
C17 Si1 C20 107.23(8) . . ?
C17 Si1 C23 112.02(9) . . ?
C23 Si1 C20 106.49(9) . . ?
C9 Si4 C49 110.76(8) . . ?
C9 Si4 C43 106.51(9) . . ?
C9 Si4 C46 111.88(9) . . ?
C49 Si4 C46 113.60(9) . . ?
C43 Si4 C49 107.61(9) . . ?
C43 Si4 C46 106.02(9) . . ?
C1 Si2 C29 109.73(8) . . ?
C1 Si2 C26 115.09(8) . . ?
C1 Si2 C32 107.39(8) . . ?
C29 Si2 C26 109.88(9) . . ?
C32 Si2 C29 105.83(9) . . ?
C32 Si2 C26 108.48(8) . . ?
Er1 C13 K1 119.89(6) . . ?
Er1 C13 H13 138.5 . . ?
K1 C13 H13 96.8 . . ?
C12 C13 Er1 76.67(10) . . ?
C12 C13 K1 108.09(12) . . ?
C12 C13 H13 111.7 . . ?
C14 C13 Er1 71.13(10) . . ?
C14 C13 K1 66.54(10) . . ?
C14 C13 H13 111.7 . . ?
C14 C13 C12 136.58(17) . . ?
Er1 C3 K1 97.77(5) . 2_546 ?
Er1 C3 H3 128.9 . . ?
K1 C3 H3 133.4 2_546 . ?
C2 C3 Er1 75.84(10) . . ?
C2 C3 K1 75.79(10) . 2_546 ?
C2 C3 H3 111.1 . . ?
C2 C3 C4 137.83(17) . . ?
C4 C3 Er1 78.07(10) . . ?
C4 C3 K1 75.62(10) . 2_546 ?
C4 C3 H3 111.1 . . ?
Er1 C15 K1 122.03(6) . . ?
Er1 C15 H15 130.6 . . ?
K1 C15 H15 103.3 . . ?
C14 C15 Er1 74.49(10) . . ?
C14 C15 K1 65.47(10) . . ?
C14 C15 H15 112.3 . . ?
C14 C15 C16 135.37(17) . . ?
C16 C15 Er1 76.90(10) . . ?
C16 C15 K1 103.90(12) . . ?
C16 C15 H15 112.3 . . ?
Er1 C7 K1 103.20(6) . 2_546 ?
Er1 C7 H7 130.2 . . ?
K1 C7 H7 126.6 2_546 . ?
C6 C7 Er1 75.05(10) . . ?
C6 C7 K1 77.57(11) . 2_546 ?
C6 C7 H7 111.9 . . ?
C8 C7 Er1 77.13(11) . . ?
C8 C7 K1 76.76(11) . 2_546 ?
C8 C7 H7 111.9 . . ?
C8 C7 C6 136.27(17) . . ?
Er1 C2 K1 97.87(6) . 2_546 ?
Er1 C2 H2 131.7 . . ?
K1 C2 H2 130.4 2_546 . ?
C3 C2 Er1 72.85(10) . . ?
C3 C2 K1 78.70(11) . 2_546 ?
C3 C2 H2 111.4 . . ?
C3 C2 C1 137.11(17) . . ?
C1 C2 Er1 78.95(11) . . ?
C1 C2 K1 73.85(10) . 2_546 ?
C1 C2 H2 111.4 . . ?
Er1 C6 K1 102.14(6) . 2_546 ?
Er1 C6 H6 131.9 . . ?
K1 C6 H6 125.9 2_546 . ?
C7 C6 Er1 73.90(10) . . ?
C7 C6 K1 75.48(11) . 2_546 ?
C7 C6 H6 112.6 . . ?
C5 C6 Er1 76.33(10) . . ?
C5 C6 K1 78.48(10) . 2_546 ?
C5 C6 C7 134.79(17) . . ?
C5 C6 H6 112.6 . . ?
Er1 C8 K1 101.49(6) . 2_546 ?
Er1 C8 H8 135.1 . . ?
K1 C8 H8 123.1 2_546 . ?
C7 C8 Er1 72.17(10) . . ?
C7 C8 K1 76.21(11) . 2_546 ?
C7 C8 H8 111.5 . . ?
C7 C8 C1 136.95(17) . . ?
C1 C8 Er1 77.64(10) . . ?
C1 C8 K1 80.63(11) . 2_546 ?
C1 C8 H8 111.5 . . ?
Er1 C1 K1 97.48(5) . 2_546 ?
Si2 C1 Er1 142.98(9) . . ?
Si2 C1 K1 119.52(8) . 2_546 ?
C2 C1 Er1 70.56(10) . . ?
C2 C1 K1 80.09(11) . 2_546 ?
C2 C1 Si2 114.33(13) . . ?
C8 C1 Er1 72.24(10) . . ?
C8 C1 K1 72.72(11) . 2_546 ?
C8 C1 Si2 115.65(13) . . ?
C8 C1 C2 129.88(17) . . ?
Er1 C4 K1 96.78(5) . 2_546 ?
Si1 C4 Er1 143.94(9) . . ?
Si1 C4 K1 119.22(8) . 2_546 ?
C3 C4 Er1 70.82(10) . . ?
C3 C4 K1 78.71(10) . 2_546 ?
C3 C4 Si1 115.89(13) . . ?
C3 C4 C5 130.58(16) . . ?
C5 C4 Er1 73.74(10) . . ?
C5 C4 K1 72.45(10) . 2_546 ?
C5 C4 Si1 113.12(13) . . ?
Si3 C12 Er1 148.23(9) . . ?
C13 C12 Er1 72.67(10) . . ?
C13 C12 Si3 113.57(13) . . ?
C13 C12 C11 130.84(16) . . ?
C11 C12 Er1 70.22(10) . . ?
C11 C12 Si3 115.04(13) . . ?
Er1 C14 K1 133.92(7) . . ?
Er1 C14 H14 129.9 . . ?
K1 C14 H14 96.1 . . ?
C13 C14 Er1 77.72(10) . . ?
C13 C14 K1 86.99(11) . . ?
C13 C14 H14 112.6 . . ?
C15 C14 Er1 73.72(10) . . ?
C15 C14 K1 88.30(11) . . ?
C15 C14 C13 134.80(17) . . ?
C15 C14 H14 112.6 . . ?
K1 C5 H5 123.3 2_546 . ?
C6 C5 K1 74.94(10) . 2_546 ?
C6 C5 C4 136.12(17) . . ?
C6 C5 H5 111.9 . . ?
C4 C5 K1 81.32(11) . 2_546 ?
C4 C5 H5 111.9 . . ?
Er1 C11 H11 130.1 . . ?
C12 C11 Er1 78.82(10) . . ?
C12 C11 H11 111.3 . . ?
C10 C11 Er1 74.07(10) . . ?
C10 C11 C12 137.34(16) . . ?
C10 C11 H11 111.3 . . ?
Er1 C10 H10 129.8 . . ?
C11 C10 Er1 74.53(10) . . ?
C11 C10 H10 111.5 . . ?
C11 C10 C9 137.04(17) . . ?
C9 C10 Er1 78.36(11) . . ?
C9 C10 H10 111.5 . . ?
Si4 C9 Er1 147.70(9) . . ?
C10 C9 Er1 70.34(10) . . ?
C10 C9 Si4 113.89(13) . . ?
C16 C9 Er1 72.04(10) . . ?
C16 C9 Si4 115.28(13) . . ?
C16 C9 C10 130.37(17) . . ?
Er1 C16 H16 136.8 . . ?
C15 C16 Er1 71.62(10) . . ?
C15 C16 C9 136.69(17) . . ?
C15 C16 H16 111.7 . . ?
C9 C16 Er1 77.11(10) . . ?
C9 C16 H16 111.7 . . ?
Si2 C29 H29 105.9 . . ?
C30 C29 Si2 116.83(14) . . ?
C30 C29 H29 105.9 . . ?
C30 C29 C31 109.18(17) . . ?
C31 C29 Si2 112.27(14) . . ?
C31 C29 H29 105.9 . . ?
Si4 C49 H49 105.9 . . ?
C50 C49 Si4 113.60(13) . . ?
C50 C49 H49 105.9 . . ?
C51 C49 Si4 114.79(13) . . ?
C51 C49 H49 105.9 . . ?
C51 C49 C50 109.94(17) . . ?
Si4 C43 H43 107.0 . . ?
C44 C43 Si4 113.30(13) . . ?
C44 C43 H43 107.0 . . ?
C45 C43 Si4 112.21(14) . . ?
C45 C43 H43 107.0 . . ?
C45 C43 C44 109.86(16) . . ?
Si3 C40 H40 104.5 . . ?
C42 C40 Si3 112.62(14) . . ?
C42 C40 H40 104.5 . . ?
C42 C40 C41 110.45(17) . . ?
C41 C40 Si3 118.63(14) . . ?
C41 C40 H40 104.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si4 C46 H46 105.9 . . ?
C48 C46 Si4 114.64(14) . . ?
C48 C46 H46 105.9 . . ?
C48 C46 C47 109.86(17) . . ?
C47 C46 Si4 113.91(15) . . ?
C47 C46 H46 105.9 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
Si1 C20 H20 104.8 . . ?
C22 C20 Si1 117.93(14) . . ?
C22 C20 H20 104.8 . . ?
C21 C20 Si1 113.70(13) . . ?
C21 C20 H20 104.8 . . ?
C21 C20 C22 109.51(17) . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
Si2 C26 H26 105.8 . . ?
C27 C26 Si2 116.88(13) . . ?
C27 C26 C28 109.72(16) . . ?
C27 C26 H26 105.8 . . ?
C28 C26 Si2 111.92(13) . . ?
C28 C26 H26 105.8 . . ?
Si1 C17 H17 106.3 . . ?
C19 C17 Si1 115.51(13) . . ?
C19 C17 H17 106.3 . . ?
C18 C17 Si1 113.42(14) . . ?
C18 C17 H17 106.3 . . ?
C18 C17 C19 108.38(16) . . ?
Si1 C23 H23 105.6 . . ?
C25 C23 Si1 115.11(15) . . ?
C25 C23 H23 105.6 . . ?
C24 C23 Si1 114.16(15) . . ?
C24 C23 C25 109.86(18) . . ?
C24 C23 H23 105.6 . . ?
Si2 C32 H32 106.1 . . ?
C013 C32 Si2 115.18(14) . . ?
C013 C32 H32 106.1 . . ?
C013 C32 C33 108.85(16) . . ?
C33 C32 Si2 113.83(13) . . ?
C33 C32 H32 106.1 . . ?
C32 C013 H01A 109.5 . . ?
C32 C013 H01B 109.5 . . ?
C32 C013 H01C 109.5 . . ?
H01A C013 H01B 109.5 . . ?
H01A C013 H01C 109.5 . . ?
H01B C013 H01C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si3 C37 H37 106.3 . . ?
C38 C37 Si3 116.63(13) . . ?
C38 C37 H37 106.3 . . ?
C39 C37 Si3 113.23(13) . . ?
C39 C37 H37 106.3 . . ?
C39 C37 C38 107.51(15) . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
K1 C31 H31A 107.7 2_546 . ?
K1 C31 H31B 107.7 2_546 . ?
C29 C31 K1 118.51(13) . 2_546 ?
C29 C31 H31A 107.7 . . ?
C29 C31 H31B 107.7 . . ?
H31A C31 H31B 107.1 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si3 C34 H34 106.2 . . ?
C35 C34 Si3 113.41(14) . . ?
C35 C34 H34 106.2 . . ?
C35 C34 C36 110.27(18) . . ?
C36 C34 Si3 113.98(14) . . ?
C36 C34 H34 106.2 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

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
Er1 C13 C12 Si3 -146.67(11) . . . . ?
Er1 C13 C12 C11 42.42(19) . . . . ?
Er1 C13 C14 K1 -136.25(6) . . . . ?
Er1 C13 C14 C15 -51.6(2) . . . . ?
Er1 C3 C2 K1 101.99(4) . . . 2_546 ?
Er1 C3 C2 C1 51.2(2) . . . . ?
Er1 C3 C4 K1 -101.35(4) . . . 2_546 ?
Er1 C3 C4 Si1 141.49(11) . . . . ?
Er1 C3 C4 C5 -46.5(2) . . . . ?
Er1 C15 C14 K1 137.03(6) . . . . ?
Er1 C15 C14 C13 53.0(2) . . . . ?
Er1 C15 C16 C9 -46.0(2) . . . . ?
Er1 C7 C6 K1 107.51(4) . . . 2_546 ?
Er1 C7 C6 C5 50.7(2) . . . . ?
Er1 C7 C8 K1 -107.12(4) . . . 2_546 ?
Er1 C7 C8 C1 -47.7(2) . . . . ?
Er1 C2 C1 K1 101.64(4) . . . 2_546 ?
Er1 C2 C1 Si2 -140.33(11) . . . . ?
Er1 C2 C1 C8 44.2(2) . . . . ?
Er1 C6 C5 K1 105.69(5) . . . 2_546 ?
Er1 C6 C5 C4 46.0(2) . . . . ?
Er1 C8 C1 K1 -104.05(4) . . . 2_546 ?
Er1 C8 C1 Si2 140.92(11) . . . . ?
Er1 C8 C1 C2 -43.7(2) . . . . ?
Er1 C4 C5 K1 -102.78(4) . . . 2_546 ?
Er1 C4 C5 C6 -45.3(2) . . . . ?
Er1 C12 C11 C10 51.2(2) . . . . ?
Er1 C11 C10 C9 52.8(2) . . . . ?
Er1 C10 C9 Si4 -145.43(11) . . . . ?
Er1 C10 C9 C16 42.8(2) . . . . ?
Er1 C9 C16 C15 44.4(2) . . . . ?
K1 C13 C12 Er1 -117.47(7) . . . . ?
K1 C13 C12 Si3 95.85(11) . . . . ?
K1 C13 C12 C11 -75.1(2) . . . . ?
K1 C13 C14 Er1 136.25(6) . . . . ?
K1 C13 C14 C15 84.6(2) . . . . ?
K1 C3 C2 Er1 -101.99(4) 2_546 . . . ?
K1 C3 C2 C1 -50.8(2) 2_546 . . . ?
K1 C3 C4 Er1 101.35(4) 2_546 . . . ?
K1 C3 C4 Si1 -117.16(11) 2_546 . . . ?
K1 C3 C4 C5 54.84(19) 2_546 . . . ?
K1 C15 C14 Er1 -137.03(6) . . . . ?
K1 C15 C14 C13 -84.1(2) . . . . ?
K1 C15 C16 Er1 120.22(7) . . . . ?
K1 C15 C16 C9 74.3(2) . . . . ?
K1 C7 C6 Er1 -107.51(4) 2_546 . . . ?
K1 C7 C6 C5 -56.8(2) 2_546 . . . ?
K1 C7 C8 Er1 107.12(4) 2_546 . . . ?
K1 C7 C8 C1 59.5(2) 2_546 . . . ?
K1 C2 C1 Er1 -101.64(4) 2_546 . . . ?
K1 C2 C1 Si2 118.03(11) 2_546 . . . ?
K1 C2 C1 C8 -57.40(19) 2_546 . . . ?
K1 C6 C5 C4 -59.7(2) 2_546 . . . ?
K1 C8 C1 Er1 104.05(4) 2_546 . . . ?
K1 C8 C1 Si2 -115.03(11) 2_546 . . . ?
K1 C8 C1 C2 60.4(2) 2_546 . . . ?
K1 C4 C5 C6 57.5(2) 2_546 . . . ?
Si3 C12 C11 Er1 146.02(11) . . . . ?
Si3 C12 C11 C10 -162.83(19) . . . . ?
Si1 C4 C5 K1 114.94(10) . . . 2_546 ?
Si1 C4 C5 C6 172.40(18) . . . . ?
Si4 C9 C16 Er1 146.06(11) . . . . ?
Si4 C9 C16 C15 -169.52(19) . . . . ?
Si2 C29 C31 K1 36.72(17) . . . 2_546 ?
C13 C12 C11 Er1 -43.2(2) . . . . ?
C13 C12 C11 C10 8.0(4) . . . . ?
C3 C2 C1 Er1 -49.3(2) . . . . ?
C3 C2 C1 K1 52.3(2) . . . 2_546 ?
C3 C2 C1 Si2 170.34(19) . . . . ?
C3 C2 C1 C8 -5.1(4) . . . . ?
C3 C4 C5 K1 -57.2(2) . . . 2_546 ?
C3 C4 C5 C6 0.2(4) . . . . ?
C7 C6 C5 K1 55.7(2) . . . 2_546 ?
C7 C6 C5 C4 -3.9(4) . . . . ?
C7 C8 C1 Er1 46.1(2) . . . . ?
C7 C8 C1 K1 -58.0(2) . . . 2_546 ?
C7 C8 C1 Si2 -173.00(19) . . . . ?
C7 C8 C1 C2 2.4(4) . . . . ?
C2 C3 C4 Er1 52.7(2) . . . . ?
C2 C3 C4 K1 -48.6(2) . . . 2_546 ?
C2 C3 C4 Si1 -165.8(2) . . . . ?
C2 C3 C4 C5 6.2(4) . . . . ?
C6 C7 C8 Er1 51.6(2) . . . . ?
C6 C7 C8 K1 -55.5(2) . . . 2_546 ?
C6 C7 C8 C1 3.9(4) . . . . ?
C8 C7 C6 Er1 -52.2(2) . . . . ?
C8 C7 C6 K1 55.3(2) . . . 2_546 ?
C8 C7 C6 C5 -1.5(4) . . . . ?
C1 Si2 C29 C30 78.89(16) . . . . ?
C1 Si2 C29 C31 -48.33(16) . . . . ?
C1 Si2 C26 C27 -49.59(17) . . . . ?
C1 Si2 C26 C28 -177.30(13) . . . . ?
C1 Si2 C32 C013 150.28(14) . . . . ?
C1 Si2 C32 C33 -82.99(15) . . . . ?
C4 C3 C2 Er1 -53.4(2) . . . . ?
C4 C3 C2 K1 48.6(2) . . . 2_546 ?
C4 C3 C2 C1 -2.2(4) . . . . ?
C12 C13 C14 Er1 44.3(2) . . . . ?
C12 C13 C14 K1 -91.9(2) . . . . ?
C12 C13 C14 C15 -7.3(4) . . . . ?
C12 C11 C10 Er1 -52.6(2) . . . . ?
C12 C11 C10 C9 0.2(4) . . . . ?
C14 C13 C12 Er1 -42.8(2) . . . . ?
C14 C13 C12 Si3 170.54(19) . . . . ?
C14 C13 C12 C11 -0.4(4) . . . . ?
C14 C15 C16 Er1 51.2(2) . . . . ?
C14 C15 C16 C9 5.2(4) . . . . ?
C11 C10 C9 Er1 -51.6(2) . . . . ?
C11 C10 C9 Si4 162.94(19) . . . . ?
C11 C10 C9 C16 -8.8(4) . . . . ?
C10 C9 C16 Er1 -42.3(2) . . . . ?
C10 C9 C16 C15 2.1(4) . . . . ?
C16 C15 C14 Er1 -52.0(2) . . . . ?
C16 C15 C14 K1 85.0(2) . . . . ?
C16 C15 C14 C13 1.0(4) . . . . ?
C29 Si2 C1 Er1 -143.43(13) . . . . ?
C29 Si2 C1 K1 38.41(11) . . . 2_546 ?
C29 Si2 C1 C2 -53.83(16) . . . . ?
C29 Si2 C1 C8 122.28(15) . . . . ?
C29 Si2 C26 C27 74.87(16) . . . . ?
C29 Si2 C26 C28 -52.85(16) . . . . ?
C29 Si2 C32 C013 33.12(16) . . . . ?
C29 Si2 C32 C33 159.85(14) . . . . ?
C49 Si4 C9 Er1 -56.65(18) . . . . ?
C49 Si4 C9 C10 34.03(16) . . . . ?
C49 Si4 C9 C16 -152.91(14) . . . . ?
C43 Si4 C9 Er1 -173.39(15) . . . . ?
C43 Si4 C9 C10 -82.70(15) . . . . ?
C43 Si4 C9 C16 90.35(15) . . . . ?
C40 Si3 C12 Er1 -61.21(19) . . . . ?
C40 Si3 C12 C13 33.81(16) . . . . ?
C40 Si3 C12 C11 -153.78(13) . . . . ?
C46 Si4 C9 Er1 71.20(18) . . . . ?
C46 Si4 C9 C10 161.88(13) . . . . ?
C46 Si4 C9 C16 -25.06(17) . . . . ?
C20 Si1 C4 Er1 -55.74(17) . . . . ?
C20 Si1 C4 K1 120.35(9) . . . 2_546 ?
C20 Si1 C4 C3 -148.38(14) . . . . ?
C20 Si1 C4 C5 38.22(16) . . . . ?
C26 Si2 C1 Er1 -18.90(17) . . . . ?
C26 Si2 C1 K1 162.94(8) . . . 2_546 ?
C26 Si2 C1 C2 70.70(16) . . . . ?
C26 Si2 C1 C8 -113.18(15) . . . . ?
C26 Si2 C29 C30 -48.61(17) . . . . ?
C26 Si2 C29 C31 -175.83(14) . . . . ?
C26 Si2 C32 C013 -84.74(16) . . . . ?
C26 Si2 C32 C33 41.98(17) . . . . ?
C17 Si1 C4 Er1 64.97(17) . . . . ?
C17 Si1 C4 K1 -118.94(9) . . . 2_546 ?
C17 Si1 C4 C3 -27.67(17) . . . . ?
C17 Si1 C4 C5 158.93(13) . . . . ?
C23 Si1 C4 Er1 -173.20(14) . . . . ?
C23 Si1 C4 K1 2.89(11) . . . 2_546 ?
C23 Si1 C4 C3 94.16(15) . . . . ?
C23 Si1 C4 C5 -79.24(15) . . . . ?
C32 Si2 C1 Er1 101.99(14) . . . . ?
C32 Si2 C1 K1 -76.17(10) . . . 2_546 ?
C32 Si2 C1 C2 -168.40(14) . . . . ?
C32 Si2 C1 C8 7.71(16) . . . . ?
C32 Si2 C29 C30 -165.54(15) . . . . ?
C32 Si2 C29 C31 67.24(16) . . . . ?
C32 Si2 C26 C27 -169.88(15) . . . . ?
C32 Si2 C26 C28 62.41(16) . . . . ?
C30 C29 C31 K1 -94.48(16) . . . 2_546 ?
C37 Si3 C12 Er1 59.71(19) . . . . ?
C37 Si3 C12 C13 154.73(13) . . . . ?
C37 Si3 C12 C11 -32.86(16) . . . . ?
C34 Si3 C12 Er1 -178.88(16) . . . . ?
C34 Si3 C12 C13 -83.86(15) . . . . ?
C34 Si3 C12 C11 88.55(15) . . . . ?

