# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_lc584
_database_code_depnum_ccdc_archive 'CCDC 1883481'
_audit_update_record             
;
2018-12-06 deposited with the CCDC.
2019-02-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3

# start Validation Reply Form
_vrf_PLAT973_lc584               
;
PROBLEM: Check Calcd Positive Resid. Density on        U1       2.66 eA-3  
RESPONSE: This sort of residual density is quite common in structures
          containing Uranium atoms. Absorption correction was applied
		  and this residual density is not certainly due to wrongly
		  assigned atom types or caused by unaccounted for twinning.
;
# end Validation Reply Form

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C72 H162 K N O24 Si6 U2, 1[C7H8]'
_chemical_formula_sum            'C72 H162 K N O24 Si6 U2'
_chemical_formula_weight         2109.72

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   14.210(3)
_cell_length_b                   28.1537(19)
_cell_length_c                   27.910(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.632(8)
_cell_angle_gamma                90
_cell_volume                     10803(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    440
_cell_measurement_theta_min      3
_cell_measurement_theta_max      22

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_F_000             4320
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.642
_exptl_crystal_size_mid          0.503
_exptl_crystal_size_min          0.419
_exptl_absorpt_coefficient_mu    3.156
_shelx_estimated_absorpt_T_min   0.236
_shelx_estimated_absorpt_T_max   0.351
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4666
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0995 before and 0.0710 after correction.
The Ratio of minimum to maximum transmission is 0.6258.
The λ/2 correction factor is 0.0015.
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            115428
_diffrn_reflns_av_unetI/netI     0.1051
_diffrn_reflns_av_R_equivalents  0.1089
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.045
_diffrn_reflns_theta_max         27.529
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             24309
_reflns_number_gt                15324
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 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.
;

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs, 1990-2000)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury 3.10.3 (CCDC, 2018)'
_computing_publication_material  'CIFtab (Sheldrick, 2015)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+226.9032P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         24309
_refine_ls_number_parameters     1040
_refine_ls_number_restraints     174
_refine_ls_R_factor_all          0.1292
_refine_ls_R_factor_gt           0.0686
_refine_ls_wR_factor_ref         0.1623
_refine_ls_wR_factor_gt          0.1330
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_restrained_S_all      1.109
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.30184(3) 0.30245(2) 0.64000(2) 0.01382(9) Uani 1 1 d . . . . .
U2 U 0.20992(3) 0.16719(2) 0.59014(2) 0.01286(8) Uani 1 1 d . . . . .
K1 K 0.35196(15) 0.18213(7) 0.71616(7) 0.0163(4) Uani 1 1 d . . . . .
Si1 Si 0.4453(2) 0.31160(9) 0.74949(10) 0.0186(6) Uani 1 1 d . . . . .
Si2 Si 0.3968(2) 0.39425(10) 0.56764(10) 0.0210(6) Uani 1 1 d . . . . .
Si3 Si 0.0644(2) 0.34328(11) 0.65853(11) 0.0251(7) Uani 1 1 d . . . . .
Si4 Si 0.0651(2) 0.13856(10) 0.48674(9) 0.0172(6) Uani 1 1 d . . . . .
Si5 Si 0.1430(2) 0.11507(10) 0.70222(10) 0.0187(6) Uani 1 1 d . . . . .
Si6 Si 0.4564(2) 0.10831(10) 0.63124(10) 0.0173(6) Uani 1 1 d . . . . .
O1 O 0.4062(5) 0.2701(2) 0.7100(2) 0.0185(14) Uani 1 1 d . . . . .
O2 O 0.5616(5) 0.3222(3) 0.7626(3) 0.0273(17) Uani 1 1 d . . . . .
O3 O 0.4172(5) 0.3058(3) 0.8020(2) 0.0287(17) Uani 1 1 d . . . . .
O4 O 0.3779(5) 0.3565(2) 0.7189(2) 0.0229(16) Uani 1 1 d . . . . .
O21 O 0.3689(5) 0.3460(2) 0.5914(2) 0.0198(15) Uani 1 1 d . . . . .
O22 O 0.4293(5) 0.3864(3) 0.5164(3) 0.0256(16) Uani 1 1 d . . . . .
O23 O 0.3058(5) 0.4319(3) 0.5529(3) 0.0257(16) Uani 1 1 d . . . . .
O24 O 0.4793(5) 0.4218(2) 0.6100(2) 0.0231(16) Uani 1 1 d . . . . .
O41 O 0.1570(5) 0.3294(2) 0.6396(3) 0.0267(17) Uani 1 1 d . . . . .
O42 O 0.0470(7) 0.3992(3) 0.6491(4) 0.050(3) Uani 1 1 d . . . . .
O43 O -0.0276(6) 0.3114(4) 0.6365(4) 0.063(3) Uani 1 1 d . . . . .
O44 O 0.0900(7) 0.3378(3) 0.7189(3) 0.043(2) Uani 1 1 d . . . . .
O61 O 0.1080(5) 0.1157(2) 0.5404(2) 0.0175(15) Uani 1 1 d . . . . .
O62 O 0.1334(4) 0.1878(2) 0.4943(2) 0.0140(13) Uani 1 1 d . . . . .
O63 O -0.0461(5) 0.1575(2) 0.4742(2) 0.0197(15) Uani 1 1 d . . . . .
O64 O 0.0751(5) 0.1065(2) 0.4399(2) 0.0248(16) Uani 1 1 d . . . . .
O81 O 0.1769(5) 0.1445(2) 0.6605(2) 0.0192(15) Uani 1 1 d . . . . .
O82 O 0.0362(5) 0.1323(3) 0.7081(3) 0.0267(17) Uani 1 1 d . . . . .
O83 O 0.1329(5) 0.0590(3) 0.6938(3) 0.0288(17) Uani 1 1 d . . . . .
O84 O 0.2191(5) 0.1303(2) 0.7552(2) 0.0200(15) Uani 1 1 d . . . . .
O101 O 0.3485(5) 0.1288(2) 0.6085(2) 0.0190(15) Uani 1 1 d . . . . .
O102 O 0.4664(5) 0.0509(2) 0.6316(2) 0.0225(16) Uani 1 1 d . . . . .
O103 O 0.4863(5) 0.1244(2) 0.6900(2) 0.0170(14) Uani 1 1 d . . . . .
O104 O 0.5337(5) 0.1277(2) 0.6014(3) 0.0218(16) Uani 1 1 d . . . . .
N1 N 0.2640(7) 0.2351(3) 0.6111(3) 0.0236(19) Uani 1 1 d . . . . .
C1 C 0.6358(7) 0.3179(4) 0.7367(4) 0.024(2) Uani 1 1 d . . . . .
C2 C 0.5963(8) 0.3287(4) 0.6819(3) 0.025(2) Uani 1 1 d . . . . .
H2A H 0.562625 0.359350 0.678003 0.038 Uiso 1 1 calc R U . . .
H2B H 0.550563 0.303674 0.666536 0.038 Uiso 1 1 calc R U . . .
H2C H 0.650159 0.329899 0.665900 0.038 Uiso 1 1 calc R U . . .
C3 C 0.6742(9) 0.2684(5) 0.7431(5) 0.045(3) Uani 1 1 d . . . . .
H3A H 0.622058 0.246081 0.728195 0.067 Uiso 1 1 calc R U . . .
H3B H 0.698521 0.261364 0.778419 0.067 Uiso 1 1 calc R U . . .
H3C H 0.727375 0.265156 0.726712 0.067 Uiso 1 1 calc R U . . .
C4 C 0.7144(10) 0.3537(5) 0.7595(5) 0.052(4) Uani 1 1 d . . . . .
H4A H 0.735613 0.348519 0.795377 0.078 Uiso 1 1 calc R U . . .
H4B H 0.688338 0.385970 0.752990 0.078 Uiso 1 1 calc R U . . .
H4C H 0.769836 0.349758 0.744988 0.078 Uiso 1 1 calc R U . . .
C5 C 0.4689(8) 0.2914(4) 0.8514(4) 0.026(2) Uani 1 1 d . . . . .
C6 C 0.5183(12) 0.2442(5) 0.8504(5) 0.056(4) Uani 1 1 d . . . . .
H6A H 0.567666 0.247210 0.831640 0.084 Uiso 1 1 calc R U . . .
H6B H 0.469970 0.220456 0.834671 0.084 Uiso 1 1 calc R U . . .
H6C H 0.549424 0.234284 0.884403 0.084 Uiso 1 1 calc R U . . .
C7 C 0.5437(11) 0.3288(6) 0.8738(5) 0.059(4) Uani 1 1 d . . . . .
H7A H 0.510578 0.358455 0.878015 0.089 Uiso 1 1 calc R U . . .
H7B H 0.586558 0.334306 0.851822 0.089 Uiso 1 1 calc R U . . .
H7C H 0.582399 0.317825 0.906125 0.089 Uiso 1 1 calc R U . . .
C8 C 0.3924(10) 0.2884(5) 0.8810(4) 0.044(3) Uani 1 1 d . . . . .
H8A H 0.342967 0.264932 0.865749 0.066 Uiso 1 1 calc R U . . .
H8B H 0.361646 0.319529 0.881189 0.066 Uiso 1 1 calc R U . . .
H8C H 0.423484 0.278807 0.915075 0.066 Uiso 1 1 calc R U . . .
C9 C 0.3676(8) 0.4062(4) 0.7326(4) 0.025(2) Uani 1 1 d . . . . .
C10 C 0.4697(9) 0.4280(4) 0.7486(4) 0.035(3) Uani 1 1 d . . . . .
H10A H 0.501656 0.425488 0.721470 0.053 Uiso 1 1 calc R U . . .
H10B H 0.508078 0.410964 0.777642 0.053 Uiso 1 1 calc R U . . .
H10C H 0.464479 0.461536 0.757063 0.053 Uiso 1 1 calc R U . . .
C11 C 0.3156(9) 0.4089(4) 0.7734(4) 0.033(3) Uani 1 1 d . . . . .
H11A H 0.356924 0.395371 0.803858 0.049 Uiso 1 1 calc R U . . .
H11B H 0.254544 0.391052 0.763761 0.049 Uiso 1 1 calc R U . . .
H11C H 0.301454 0.442230 0.779208 0.049 Uiso 1 1 calc R U . . .
C12 C 0.3060(8) 0.4303(3) 0.6857(4) 0.021(2) Uani 1 1 d . . . . .
H12A H 0.244323 0.413198 0.674142 0.032 Uiso 1 1 calc R U . . .
H12B H 0.341397 0.429796 0.659782 0.032 Uiso 1 1 calc R U . . .
H12C H 0.292903 0.463250 0.693273 0.032 Uiso 1 1 calc R U . . .
C21 C 0.5005(8) 0.3543(4) 0.5042(4) 0.024(2) Uani 1 1 d . . . . .
C22 C 0.4480(9) 0.3093(4) 0.4853(5) 0.038(3) Uani 1 1 d . . . . .
H22A H 0.392170 0.316606 0.457537 0.057 Uiso 1 1 calc R U . . .
H22B H 0.425224 0.294080 0.511852 0.057 Uiso 1 1 calc R U . . .
H22C H 0.492265 0.287817 0.474029 0.057 Uiso 1 1 calc R U . . .
C23 C 0.5857(10) 0.3455(4) 0.5479(4) 0.041(3) Uani 1 1 d . . . . .
H23A H 0.562125 0.333431 0.575734 0.062 Uiso 1 1 calc R U . . .
H23B H 0.621068 0.375293 0.557595 0.062 Uiso 1 1 calc R U . . .
H23C H 0.629189 0.322065 0.538917 0.062 Uiso 1 1 calc R U . . .
C24 C 0.5349(9) 0.3798(4) 0.4628(4) 0.033(3) Uani 1 1 d . . . . .
H24A H 0.573483 0.407747 0.476454 0.050 Uiso 1 1 calc R U . . .
H24B H 0.478302 0.389703 0.436680 0.050 Uiso 1 1 calc R U . . .
H24C H 0.574947 0.358025 0.448862 0.050 Uiso 1 1 calc R U . . .
C25 C 0.2152(9) 0.4313(4) 0.5155(4) 0.037(3) Uani 1 1 d D U . . .
C26A C 0.1814(14) 0.3814(5) 0.5015(8) 0.046(6) Uani 0.67(2) 1 d D U P A 1
H26A H 0.157564 0.367148 0.528171 0.069 Uiso 0.67(2) 1 calc R U P A 1
H26B H 0.235876 0.362612 0.496070 0.069 Uiso 0.67(2) 1 calc R U P A 1
H26C H 0.128930 0.382030 0.470977 0.069 Uiso 0.67(2) 1 calc R U P A 1
C26B C 0.149(3) 0.3924(12) 0.5280(15) 0.048(9) Uani 0.33(2) 1 d D U P A 2
H26D H 0.127387 0.401857 0.557115 0.072 Uiso 0.33(2) 1 calc R U P A 2
H26E H 0.186086 0.362584 0.534962 0.072 Uiso 0.33(2) 1 calc R U P A 2
H26F H 0.093011 0.387795 0.499780 0.072 Uiso 0.33(2) 1 calc R U P A 2
C27A C 0.2335(16) 0.4574(8) 0.4715(7) 0.054(6) Uani 0.67(2) 1 d D U P A 1
H27A H 0.284299 0.440893 0.459824 0.080 Uiso 0.67(2) 1 calc R U P A 1
H27B H 0.254780 0.489885 0.481207 0.080 Uiso 0.67(2) 1 calc R U P A 1
H27C H 0.173503 0.458300 0.444876 0.080 Uiso 0.67(2) 1 calc R U P A 1
C27B C 0.165(3) 0.4789(9) 0.5190(17) 0.063(10) Uani 0.33(2) 1 d D U P A 2
H27D H 0.196805 0.504090 0.504749 0.095 Uiso 0.33(2) 1 calc R U P A 2
H27E H 0.169044 0.486216 0.553864 0.095 Uiso 0.33(2) 1 calc R U P A 2
H27F H 0.096257 0.476863 0.500764 0.095 Uiso 0.33(2) 1 calc R U P A 2
C28A C 0.1442(14) 0.4579(8) 0.5374(8) 0.055(6) Uani 0.67(2) 1 d D U P A 1
H28A H 0.146246 0.491717 0.529521 0.083 Uiso 0.67(2) 1 calc R U P A 1
H28B H 0.161683 0.453614 0.573371 0.083 Uiso 0.67(2) 1 calc R U P A 1
H28C H 0.078480 0.445573 0.523401 0.083 Uiso 0.67(2) 1 calc R U P A 1
C28B C 0.219(3) 0.4245(16) 0.4621(9) 0.062(10) Uani 0.33(2) 1 d D U P A 2
H28D H 0.255420 0.395414 0.459354 0.093 Uiso 0.33(2) 1 calc R U P A 2
H28E H 0.252052 0.451771 0.451631 0.093 Uiso 0.33(2) 1 calc R U P A 2
H28F H 0.153046 0.421946 0.440887 0.093 Uiso 0.33(2) 1 calc R U P A 2
C29 C 0.5223(7) 0.4687(3) 0.6096(3) 0.019(2) Uani 1 1 d . . . . .
C30 C 0.6236(9) 0.4648(4) 0.6454(4) 0.040(3) Uani 1 1 d . . . . .
H30A H 0.660742 0.439796 0.633927 0.060 Uiso 1 1 calc R U . . .
H30B H 0.617083 0.456889 0.678590 0.060 Uiso 1 1 calc R U . . .
H30C H 0.657741 0.495160 0.646452 0.060 Uiso 1 1 calc R U . . .
C31 C 0.4607(10) 0.5052(4) 0.6300(4) 0.036(3) Uani 1 1 d . . . . .
H31A H 0.457237 0.495672 0.663270 0.054 Uiso 1 1 calc R U . . .
H31B H 0.394860 0.506440 0.608071 0.054 Uiso 1 1 calc R U . . .
H31C H 0.490869 0.536650 0.631475 0.054 Uiso 1 1 calc R U . . .
C32 C 0.5286(10) 0.4833(4) 0.5591(4) 0.036(3) Uani 1 1 d . . . . .
H32A H 0.463973 0.481345 0.536078 0.054 Uiso 1 1 calc R U . . .
H32B H 0.573456 0.462182 0.547853 0.054 Uiso 1 1 calc R U . . .
H32C H 0.552436 0.516071 0.560171 0.054 Uiso 1 1 calc R U . . .
C41 C -0.0163(12) 0.4334(5) 0.6637(6) 0.055(4) Uani 1 1 d . U . . .
C42 C 0.0414(11) 0.4585(5) 0.7096(6) 0.061(4) Uani 1 1 d . U . . .
H42A H 0.095697 0.475665 0.701919 0.092 Uiso 1 1 calc R U . . .
H42B H 0.066658 0.435048 0.735661 0.092 Uiso 1 1 calc R U . . .
H42C H -0.000887 0.480967 0.721047 0.092 Uiso 1 1 calc R U . . .
C43 C -0.0433(16) 0.4661(7) 0.6199(6) 0.094(7) Uani 1 1 d . U . . .
H43A H -0.075615 0.447881 0.590427 0.142 Uiso 1 1 calc R U . . .
H43B H 0.015577 0.480968 0.614637 0.142 Uiso 1 1 calc R U . . .
H43C H -0.087466 0.490677 0.626187 0.142 Uiso 1 1 calc R U . . .
C44 C -0.1056(11) 0.4098(6) 0.6741(6) 0.069(5) Uani 1 1 d . U . . .
H44A H -0.085065 0.386788 0.701078 0.103 Uiso 1 1 calc R U . . .
H44B H -0.142243 0.393312 0.644215 0.103 Uiso 1 1 calc R U . . .
H44C H -0.146972 0.433989 0.683591 0.103 Uiso 1 1 calc R U . . .
C45 C -0.0703(9) 0.2912(5) 0.5884(4) 0.038(3) Uani 1 1 d . U . . .
C46 C -0.0678(12) 0.3273(5) 0.5491(6) 0.063(4) Uani 1 1 d . U . . .
H46A H -0.000078 0.334184 0.549295 0.095 Uiso 1 1 calc R U . . .
H46B H -0.099753 0.356546 0.555658 0.095 Uiso 1 1 calc R U . . .
H46C H -0.101921 0.314677 0.516611 0.095 Uiso 1 1 calc R U . . .
C47 C -0.1727(11) 0.2785(7) 0.5900(7) 0.081(6) Uani 1 1 d . U . . .
H47A H -0.195193 0.300855 0.611683 0.121 Uiso 1 1 calc R U . . .
H47B H -0.173637 0.246186 0.602885 0.121 Uiso 1 1 calc R U . . .
H47C H -0.215704 0.280293 0.556552 0.121 Uiso 1 1 calc R U . . .
C48 C -0.0168(10) 0.2465(5) 0.5851(4) 0.043(3) Uani 1 1 d . U . . .
H48A H -0.016344 0.226544 0.613928 0.065 Uiso 1 1 calc R U . . .
H48B H 0.050269 0.254048 0.584531 0.065 Uiso 1 1 calc R U . . .
H48C H -0.048918 0.229537 0.554773 0.065 Uiso 1 1 calc R U . . .
C49 C 0.0933(11) 0.2950(4) 0.7476(4) 0.044(3) Uani 1 1 d . U . . .
C50 C -0.0057(11) 0.2796(6) 0.7516(6) 0.067(5) Uani 1 1 d . U . . .
H50A H -0.049229 0.276682 0.718387 0.100 Uiso 1 1 calc R U . . .
H50B H -0.031805 0.303327 0.770545 0.100 Uiso 1 1 calc R U . . .
H50C H -0.000609 0.248889 0.768551 0.100 Uiso 1 1 calc R U . . .
C51 C 0.1437(11) 0.2548(5) 0.7256(5) 0.049(4) Uani 1 1 d . U . . .
H51A H 0.210786 0.264056 0.726909 0.074 Uiso 1 1 calc R U . . .
H51B H 0.108254 0.249100 0.691160 0.074 Uiso 1 1 calc R U . . .
H51C H 0.144121 0.225624 0.744914 0.074 Uiso 1 1 calc R U . . .
C52 C 0.1622(12) 0.3061(5) 0.7987(5) 0.053(4) Uani 1 1 d . U . . .
H52A H 0.142138 0.335877 0.811412 0.079 Uiso 1 1 calc R U . . .
H52B H 0.228925 0.309366 0.795282 0.079 Uiso 1 1 calc R U . . .
H52C H 0.159445 0.280244 0.821748 0.079 Uiso 1 1 calc R U . . .
C61 C 0.1281(8) 0.2295(3) 0.4614(4) 0.021(2) Uani 1 1 d . . . . .
C62 C 0.2314(8) 0.2466(4) 0.4680(4) 0.036(3) Uani 1 1 d . . . . .
H62A H 0.269433 0.221959 0.456624 0.054 Uiso 1 1 calc R U . . .
H62B H 0.260429 0.253331 0.503075 0.054 Uiso 1 1 calc R U . . .
H62C H 0.231333 0.275578 0.448551 0.054 Uiso 1 1 calc R U . . .
C63 C 0.0616(10) 0.2663(4) 0.4770(4) 0.037(3) Uani 1 1 d . . . . .
H63A H 0.089374 0.275629 0.511491 0.056 Uiso 1 1 calc R U . . .
H63B H -0.003015 0.252471 0.473711 0.056 Uiso 1 1 calc R U . . .
H63C H 0.055940 0.294356 0.455619 0.056 Uiso 1 1 calc R U . . .
C64 C 0.0835(10) 0.2147(4) 0.4076(4) 0.036(3) Uani 1 1 d . . . . .
H64A H 0.014771 0.206759 0.403343 0.055 Uiso 1 1 calc R U . . .
H64B H 0.118197 0.186892 0.399607 0.055 Uiso 1 1 calc R U . . .
H64C H 0.089199 0.240969 0.385482 0.055 Uiso 1 1 calc R U . . .
C65 C -0.1367(7) 0.1311(4) 0.4585(4) 0.023(2) Uani 1 1 d . . . . .
C66 C -0.2110(8) 0.1603(4) 0.4776(4) 0.031(3) Uani 1 1 d . . . . .
H66A H -0.214002 0.192635 0.464267 0.047 Uiso 1 1 calc R U . . .
H66B H -0.191047 0.161542 0.513870 0.047 Uiso 1 1 calc R U . . .
H66C H -0.275198 0.145422 0.466923 0.047 Uiso 1 1 calc R U . . .
C67 C -0.1669(9) 0.1308(5) 0.4018(4) 0.038(3) Uani 1 1 d . . . . .
H67A H -0.112359 0.119787 0.389095 0.056 Uiso 1 1 calc R U . . .
H67B H -0.185225 0.163014 0.389618 0.056 Uiso 1 1 calc R U . . .
H67C H -0.222490 0.109435 0.390274 0.056 Uiso 1 1 calc R U . . .
C68 C -0.1269(9) 0.0818(4) 0.4807(4) 0.039(3) Uani 1 1 d . . . . .
H68A H -0.103007 0.084077 0.516794 0.058 Uiso 1 1 calc R U . . .
H68B H -0.080900 0.063254 0.467407 0.058 Uiso 1 1 calc R U . . .
H68C H -0.190515 0.066058 0.472387 0.058 Uiso 1 1 calc R U . . .
C69 C 0.1502(8) 0.0734(4) 0.4336(4) 0.026(2) Uani 1 1 d . . . . .
C70 C 0.1263(11) 0.0617(5) 0.3786(4) 0.046(3) Uani 1 1 d . . . . .
H70A H 0.124326 0.091000 0.359527 0.069 Uiso 1 1 calc R U . . .
H70B H 0.062861 0.045881 0.368929 0.069 Uiso 1 1 calc R U . . .
H70C H 0.176374 0.040489 0.372070 0.069 Uiso 1 1 calc R U . . .
C71 C 0.1451(9) 0.0287(4) 0.4637(5) 0.039(3) Uani 1 1 d . . . . .
H71A H 0.079909 0.014769 0.452917 0.058 Uiso 1 1 calc R U . . .
H71B H 0.158550 0.036895 0.498932 0.058 Uiso 1 1 calc R U . . .
H71C H 0.193397 0.005662 0.458687 0.058 Uiso 1 1 calc R U . . .
C72 C 0.2487(9) 0.0977(4) 0.4511(5) 0.037(3) Uani 1 1 d . . . . .
H72A H 0.264103 0.101943 0.487122 0.056 Uiso 1 1 calc R U . . .
H72B H 0.246512 0.128797 0.435070 0.056 Uiso 1 1 calc R U . . .
H72C H 0.298869 0.078033 0.442473 0.056 Uiso 1 1 calc R U . . .
C81 C -0.0608(8) 0.1183(5) 0.6805(4) 0.036(3) Uani 1 1 d . U . . .
C82 C -0.1240(10) 0.1615(5) 0.6864(5) 0.047(3) Uani 1 1 d . U . . .
H82A H -0.099894 0.189908 0.673004 0.071 Uiso 1 1 calc R U . . .
H82B H -0.120360 0.166435 0.721612 0.071 Uiso 1 1 calc R U . . .
H82C H -0.191639 0.155669 0.668434 0.071 Uiso 1 1 calc R U . . .
C83 C -0.0654(8) 0.1107(5) 0.6253(4) 0.038(3) Uani 1 1 d . U . . .
H83A H -0.023413 0.084008 0.621810 0.056 Uiso 1 1 calc R U . . .
H83B H -0.043053 0.139552 0.611870 0.056 Uiso 1 1 calc R U . . .
H83C H -0.132506 0.103818 0.607195 0.056 Uiso 1 1 calc R U . . .
C84 C -0.0930(9) 0.0737(4) 0.7027(5) 0.041(3) Uani 1 1 d . U . . .
H84A H -0.085853 0.078469 0.738188 0.061 Uiso 1 1 calc R U . . .
H84B H -0.052675 0.046815 0.697721 0.061 Uiso 1 1 calc R U . . .
H84C H -0.161314 0.067053 0.686372 0.061 Uiso 1 1 calc R U . . .
C85 C 0.1974(8) 0.0218(4) 0.6805(4) 0.026(2) Uani 1 1 d . . . . .
C86 C 0.1738(9) 0.0207(4) 0.6240(4) 0.032(3) Uani 1 1 d . . . . .
H86A H 0.196627 0.050078 0.611924 0.049 Uiso 1 1 calc R U . . .
H86B H 0.103349 0.017769 0.610609 0.049 Uiso 1 1 calc R U . . .
H86C H 0.206357 -0.006565 0.613353 0.049 Uiso 1 1 calc R U . . .
C87 C 0.1636(10) -0.0233(4) 0.7003(5) 0.040(3) Uani 1 1 d . . . . .
H87A H 0.096663 -0.030299 0.681917 0.060 Uiso 1 1 calc R U . . .
H87B H 0.166306 -0.019342 0.735468 0.060 Uiso 1 1 calc R U . . .
H87C H 0.206081 -0.049684 0.696232 0.060 Uiso 1 1 calc R U . . .
C88 C 0.2994(8) 0.0329(4) 0.7031(4) 0.034(3) Uani 1 1 d . . . . .
H88A H 0.308828 0.037538 0.738812 0.051 Uiso 1 1 calc R U . . .
H88B H 0.317372 0.062016 0.688332 0.051 Uiso 1 1 calc R U . . .
H88C H 0.340361 0.006616 0.697331 0.051 Uiso 1 1 calc R U . . .
C89 C 0.2177(8) 0.1195(4) 0.8053(3) 0.021(2) Uani 1 1 d . . . . .
C90 C 0.1634(9) 0.0734(4) 0.8094(4) 0.034(3) Uani 1 1 d . . . . .
H90A H 0.194585 0.046932 0.796477 0.052 Uiso 1 1 calc R U . . .
H90B H 0.095655 0.076193 0.790196 0.052 Uiso 1 1 calc R U . . .
H90C H 0.165280 0.067367 0.844230 0.052 Uiso 1 1 calc R U . . .
C91 C 0.3239(9) 0.1146(5) 0.8341(4) 0.046(4) Uani 1 1 d . . . . .
H91A H 0.357858 0.144668 0.832819 0.068 Uiso 1 1 calc R U . . .
H91B H 0.354861 0.089329 0.819416 0.068 Uiso 1 1 calc R U . . .
H91C H 0.326997 0.106664 0.868687 0.068 Uiso 1 1 calc R U . . .
C92 C 0.1699(12) 0.1599(5) 0.8260(5) 0.054(4) Uani 1 1 d . . . . .
H92A H 0.105310 0.165973 0.804204 0.080 Uiso 1 1 calc R U . . .
H92B H 0.209970 0.188577 0.828137 0.080 Uiso 1 1 calc R U . . .
H92C H 0.163666 0.151428 0.859103 0.080 Uiso 1 1 calc R U . . .
C101 C 0.4815(9) 0.0167(4) 0.5951(4) 0.032(3) Uani 1 1 d . . . . .
C102 C 0.4200(10) 0.0306(4) 0.5444(4) 0.039(3) Uani 1 1 d . . . . .
H10D H 0.435848 0.063205 0.536867 0.059 Uiso 1 1 calc R U . . .
H10E H 0.350988 0.028723 0.544128 0.059 Uiso 1 1 calc R U . . .
H10F H 0.433356 0.008961 0.519451 0.059 Uiso 1 1 calc R U . . .
C103 C 0.4526(11) -0.0313(4) 0.6099(5) 0.050(4) Uani 1 1 d . . . . .
H10G H 0.381579 -0.033256 0.602733 0.074 Uiso 1 1 calc R U . . .
H10H H 0.480673 -0.036121 0.645419 0.074 Uiso 1 1 calc R U . . .
H10I H 0.476800 -0.055906 0.591201 0.074 Uiso 1 1 calc R U . . .
C104 C 0.5920(10) 0.0174(5) 0.5971(4) 0.043(3) Uani 1 1 d . . . . .
H10J H 0.629692 0.009936 0.630767 0.065 Uiso 1 1 calc R U . . .
H10K H 0.610177 0.048943 0.587672 0.065 Uiso 1 1 calc R U . . .
H10L H 0.605613 -0.006363 0.574034 0.065 Uiso 1 1 calc R U . . .
C105 C 0.5704(7) 0.1125(4) 0.7303(4) 0.022(2) Uani 1 1 d . . . . .
C106 C 0.5665(9) 0.0605(4) 0.7443(4) 0.033(3) Uani 1 1 d . . . . .
H10M H 0.571533 0.040486 0.716294 0.049 Uiso 1 1 calc R U . . .
H10N H 0.504833 0.053974 0.752694 0.049 Uiso 1 1 calc R U . . .
H10O H 0.620717 0.053359 0.772940 0.049 Uiso 1 1 calc R U . . .
C107 C 0.6640(8) 0.1236(5) 0.7144(4) 0.037(3) Uani 1 1 d . . . . .
H10P H 0.665917 0.157500 0.706756 0.056 Uiso 1 1 calc R U . . .
H10Q H 0.665254 0.104887 0.684967 0.056 Uiso 1 1 calc R U . . .
H10R H 0.720664 0.115446 0.741382 0.056 Uiso 1 1 calc R U . . .
C108 C 0.5650(9) 0.1441(4) 0.7746(4) 0.031(3) Uani 1 1 d . . . . .
H10S H 0.508931 0.134609 0.786866 0.047 Uiso 1 1 calc R U . . .
H10T H 0.557892 0.177381 0.764102 0.047 Uiso 1 1 calc R U . . .
H10U H 0.624731 0.140318 0.801087 0.047 Uiso 1 1 calc R U . . .
C109 C 0.5387(8) 0.1721(4) 0.5758(4) 0.025(2) Uani 1 1 d . . . . .
C110 C 0.6368(9) 0.1719(5) 0.5635(5) 0.051(4) Uani 1 1 d . . . . .
H11D H 0.646330 0.141442 0.548466 0.077 Uiso 1 1 calc R U . . .
H11E H 0.688407 0.176576 0.593904 0.077 Uiso 1 1 calc R U . . .
H11F H 0.639063 0.197707 0.540202 0.077 Uiso 1 1 calc R U . . .
C111 C 0.5258(11) 0.2150(4) 0.6069(5) 0.041(3) Uani 1 1 d . . . . .
H11G H 0.577585 0.215301 0.637625 0.061 Uiso 1 1 calc R U . . .
H11H H 0.462442 0.213105 0.614719 0.061 Uiso 1 1 calc R U . . .
H11I H 0.528954 0.244198 0.588194 0.061 Uiso 1 1 calc R U . . .
C112 C 0.4597(10) 0.1720(5) 0.5267(4) 0.043(3) Uani 1 1 d . . . . .
H11J H 0.395383 0.172549 0.533545 0.065 Uiso 1 1 calc R U . . .
H11K H 0.466047 0.143330 0.507887 0.065 Uiso 1 1 calc R U . . .
H11L H 0.467272 0.200165 0.507328 0.065 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
U1 N1 2.076(9) . ?
U1 O41 2.192(7) . ?
U1 O21 2.214(7) . ?
U1 O1 2.320(6) . ?
U1 O4 2.670(7) . ?
U1 Si1 3.227(3) . ?
U1 K1 3.967(2) . ?
U2 N1 2.089(9) . ?
U2 O101 2.191(6) . ?
U2 O81 2.224(6) . ?
U2 O61 2.261(6) . ?
U2 O62 2.684(6) . ?
U2 Si4 3.196(3) . ?
U2 K1 3.610(2) . ?
K1 O1 2.613(7) . ?
K1 O103 2.744(7) . ?
K1 O81 2.788(7) . ?
K1 O84 2.814(7) . ?
K1 N1 3.246(9) . ?
K1 O101 3.349(7) . ?
K1 Si5 3.457(3) . ?
K1 Si6 3.731(3) . ?
K1 Si1 3.910(3) . ?
Si1 O1 1.606(7) . ?
Si1 O3 1.621(7) . ?
Si1 O2 1.628(8) . ?
Si1 O4 1.681(7) . ?
Si2 O21 1.605(7) . ?
Si2 O22 1.624(7) . ?
Si2 O24 1.635(7) . ?
Si2 O23 1.643(8) . ?
Si3 O43 1.577(10) . ?
Si3 O41 1.585(7) . ?
Si3 O42 1.605(9) . ?
Si3 O44 1.638(9) . ?
Si4 O61 1.601(6) . ?
Si4 O63 1.620(7) . ?
Si4 O64 1.623(7) . ?
Si4 O62 1.674(7) . ?
Si5 O83 1.596(8) . ?
Si5 O81 1.601(7) . ?
Si5 O82 1.640(8) . ?
Si5 O84 1.652(7) . ?
Si6 O101 1.611(7) . ?
Si6 O102 1.622(7) . ?
Si6 O104 1.632(7) . ?
Si6 O103 1.650(7) . ?
O2 C1 1.427(12) . ?
O3 C5 1.447(11) . ?
O4 C9 1.467(12) . ?
O22 C21 1.459(13) . ?
O23 C25 1.438(14) . ?
O24 C29 1.455(11) . ?
O42 C41 1.443(14) . ?
O43 C45 1.442(15) . ?
O44 C49 1.443(14) . ?
O62 C61 1.480(11) . ?
O63 C65 1.455(12) . ?
O64 C69 1.461(12) . ?
O82 C81 1.454(13) . ?
O83 C85 1.500(13) . ?
O84 C89 1.436(11) . ?
O102 C101 1.456(11) . ?
O103 C105 1.458(12) . ?
O104 C109 1.449(12) . ?
C1 C3 1.492(16) . ?
C1 C4 1.520(15) . ?
C1 C2 1.520(13) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.506(16) . ?
C5 C7 1.514(16) . ?
C5 C8 1.525(17) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C11 1.511(14) . ?
C9 C10 1.534(16) . ?
C9 C12 1.536(14) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C21 C22 1.498(15) . ?
C21 C23 1.506(16) . ?
C21 C24 1.542(14) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C28A 1.502(14) . ?
C25 C26A 1.503(14) . ?
C25 C27A 1.510(14) . ?
C25 C28B 1.519(17) . ?
C25 C27B 1.535(17) . ?
C25 C26B 1.535(16) . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C29 C32 1.495(14) . ?
C29 C30 1.534(15) . ?
C29 C31 1.549(15) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C41 C43 1.50(2) . ?
C41 C42 1.51(2) . ?
C41 C44 1.52(2) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C48 1.485(18) . ?
C45 C46 1.503(19) . ?
C45 C47 1.510(19) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.50(2) . ?
C49 C52 1.544(18) . ?
C49 C51 1.548(17) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C61 C62 1.511(15) . ?
C61 C64 1.533(14) . ?
C61 C63 1.538(14) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C68 1.512(15) . ?
C65 C67 1.532(14) . ?
C65 C66 1.537(15) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C70 1.521(15) . ?
C69 C72 1.523(16) . ?
C69 C71 1.527(15) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C81 C84 1.520(15) . ?
C81 C83 1.540(16) . ?
C81 C82 1.546(18) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 C88 1.461(15) . ?
C85 C87 1.511(15) . ?
C85 C86 1.527(14) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 C92 1.513(16) . ?
C89 C91 1.527(15) . ?
C89 C90 1.530(14) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C101 C103 1.500(17) . ?
C101 C102 1.515(15) . ?
C101 C104 1.557(18) . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C102 H10F 0.9800 . ?
C103 H10G 0.9800 . ?
C103 H10H 0.9800 . ?
C103 H10I 0.9800 . ?
C104 H10J 0.9800 . ?
C104 H10K 0.9800 . ?
C104 H10L 0.9800 . ?
C105 C106 1.522(14) . ?
C105 C107 1.537(15) . ?
C105 C108 1.540(15) . ?
C106 H10M 0.9800 . ?
C106 H10N 0.9800 . ?
C106 H10O 0.9800 . ?
C107 H10P 0.9800 . ?
C107 H10Q 0.9800 . ?
C107 H10R 0.9800 . ?
C108 H10S 0.9800 . ?
C108 H10T 0.9800 . ?
C108 H10U 0.9800 . ?
C109 C110 1.517(15) . ?
C109 C111 1.525(16) . ?
C109 C112 1.536(15) . ?
C110 H11D 0.9800 . ?
C110 H11E 0.9800 . ?
C110 H11F 0.9800 . ?
C111 H11G 0.9800 . ?
C111 H11H 0.9800 . ?
C111 H11I 0.9800 . ?
C112 H11J 0.9800 . ?
C112 H11K 0.9800 . ?
C112 H11L 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
N1 U1 O41 99.4(3) . . ?
N1 U1 O21 112.1(3) . . ?
O41 U1 O21 110.7(3) . . ?
N1 U1 O1 91.0(3) . . ?
O41 U1 O1 122.7(3) . . ?
O21 U1 O1 116.8(2) . . ?
N1 U1 O4 148.3(3) . . ?
O41 U1 O4 89.5(2) . . ?
O21 U1 O4 92.5(2) . . ?
O1 U1 O4 59.3(2) . . ?
N1 U1 Si1 118.7(2) . . ?
O41 U1 Si1 110.2(2) . . ?
O21 U1 Si1 105.62(17) . . ?
O1 U1 Si1 28.03(16) . . ?
O4 U1 Si1 31.36(15) . . ?
N1 U1 K1 54.7(2) . . ?
O41 U1 K1 109.9(2) . . ?
O21 U1 K1 138.96(18) . . ?
O1 U1 K1 39.06(17) . . ?
O4 U1 K1 93.65(15) . . ?
Si1 U1 K1 64.90(6) . . ?
N1 U2 O101 98.1(3) . . ?
N1 U2 O81 99.2(3) . . ?
O101 U2 O81 91.7(2) . . ?
N1 U2 O61 153.2(3) . . ?
O101 U2 O61 103.1(2) . . ?
O81 U2 O61 96.5(2) . . ?
N1 U2 O62 96.3(3) . . ?
O101 U2 O62 116.9(2) . . ?
O81 U2 O62 145.0(2) . . ?
O61 U2 O62 59.4(2) . . ?
N1 U2 Si4 126.2(2) . . ?
O101 U2 Si4 114.98(19) . . ?
O81 U2 Si4 119.56(18) . . ?
O61 U2 Si4 28.00(16) . . ?
O62 U2 Si4 31.58(14) . . ?
N1 U2 K1 62.9(2) . . ?
O101 U2 K1 65.27(18) . . ?
O81 U2 K1 50.53(17) . . ?
O61 U2 K1 141.90(15) . . ?
O62 U2 K1 158.72(13) . . ?
Si4 U2 K1 169.46(6) . . ?
O1 K1 O103 107.9(2) . . ?
O1 K1 O81 124.1(2) . . ?
O103 K1 O81 102.1(2) . . ?
O1 K1 O84 139.1(2) . . ?
O103 K1 O84 112.0(2) . . ?
O81 K1 O84 55.06(19) . . ?
O1 K1 N1 63.7(2) . . ?
O103 K1 N1 99.6(2) . . ?
O81 K1 N1 65.5(2) . . ?
O84 K1 N1 116.4(2) . . ?
O1 K1 O101 107.67(18) . . ?
O103 K1 O101 49.36(18) . . ?
O81 K1 O101 61.37(19) . . ?
O84 K1 O101 104.79(18) . . ?
N1 K1 O101 58.70(19) . . ?
O1 K1 Si5 140.33(17) . . ?
O103 K1 Si5 106.39(16) . . ?
O81 K1 Si5 27.08(14) . . ?
O84 K1 Si5 28.24(14) . . ?
N1 K1 Si5 91.47(18) . . ?
O101 K1 Si5 80.61(13) . . ?
O1 K1 U2 98.51(15) . . ?
O103 K1 U2 85.81(15) . . ?
O81 K1 U2 38.01(13) . . ?
O84 K1 U2 92.97(14) . . ?
N1 K1 U2 34.97(16) . . ?
O101 K1 U2 36.46(11) . . ?
Si5 K1 U2 64.77(6) . . ?
O1 K1 Si6 108.35(16) . . ?
O103 K1 Si6 23.84(14) . . ?
O81 K1 Si6 82.91(15) . . ?
O84 K1 Si6 111.71(16) . . ?
N1 K1 Si6 78.84(16) . . ?
O101 K1 Si6 25.58(12) . . ?
Si5 K1 Si6 95.31(8) . . ?
U2 K1 Si6 61.99(6) . . ?
O1 K1 Si1 17.04(14) . . ?
O103 K1 Si1 113.51(16) . . ?
O81 K1 Si1 133.46(15) . . ?
O84 K1 Si1 127.75(15) . . ?
N1 K1 Si1 79.42(17) . . ?
O101 K1 Si1 123.97(13) . . ?
Si5 K1 Si1 139.99(9) . . ?
U2 K1 Si1 114.39(6) . . ?
Si6 K1 Si1 120.34(8) . . ?
O1 K1 U1 34.02(14) . . ?
O103 K1 U1 113.97(14) . . ?
O81 K1 U1 90.65(14) . . ?
O84 K1 U1 127.11(16) . . ?
N1 K1 U1 31.49(16) . . ?
O101 K1 U1 86.68(12) . . ?
Si5 K1 U1 111.91(7) . . ?
U2 K1 U1 66.23(3) . . ?
Si6 K1 U1 100.47(6) . . ?
Si1 K1 U1 48.36(5) . . ?
O1 Si1 O3 115.3(4) . . ?
O1 Si1 O2 116.3(4) . . ?
O3 Si1 O2 106.4(4) . . ?
O1 Si1 O4 98.3(4) . . ?
O3 Si1 O4 107.1(4) . . ?
O2 Si1 O4 113.1(4) . . ?
O1 Si1 U1 42.8(2) . . ?
O3 Si1 U1 127.4(3) . . ?
O2 Si1 U1 126.2(3) . . ?
O4 Si1 U1 55.7(2) . . ?
O1 Si1 K1 28.5(2) . . ?
O3 Si1 K1 88.6(3) . . ?
O2 Si1 K1 119.2(3) . . ?
O4 Si1 K1 117.7(3) . . ?
U1 Si1 K1 66.74(6) . . ?
O21 Si2 O22 113.8(4) . . ?
O21 Si2 O24 108.0(4) . . ?
O22 Si2 O24 112.9(4) . . ?
O21 Si2 O23 112.9(4) . . ?
O22 Si2 O23 104.4(4) . . ?
O24 Si2 O23 104.4(4) . . ?
O43 Si3 O41 113.9(4) . . ?
O43 Si3 O42 114.6(6) . . ?
O41 Si3 O42 107.1(4) . . ?
O43 Si3 O44 107.1(6) . . ?
O41 Si3 O44 109.5(5) . . ?
O42 Si3 O44 104.2(5) . . ?
O61 Si4 O63 117.0(4) . . ?
O61 Si4 O64 116.0(4) . . ?
O63 Si4 O64 106.8(4) . . ?
O61 Si4 O62 98.2(3) . . ?
O63 Si4 O62 105.0(4) . . ?
O64 Si4 O62 113.3(4) . . ?
O61 Si4 U2 41.5(2) . . ?
O63 Si4 U2 118.8(3) . . ?
O64 Si4 U2 134.4(3) . . ?
O62 Si4 U2 57.1(2) . . ?
O83 Si5 O81 116.0(4) . . ?
O83 Si5 O82 104.8(4) . . ?
O81 Si5 O82 112.1(4) . . ?
O83 Si5 O84 113.6(4) . . ?
O81 Si5 O84 105.5(4) . . ?
O82 Si5 O84 104.3(4) . . ?
O83 Si5 K1 126.8(3) . . ?
O81 Si5 K1 52.5(3) . . ?
O82 Si5 K1 128.1(3) . . ?
O84 Si5 K1 53.7(2) . . ?
O101 Si6 O102 115.6(4) . . ?
O101 Si6 O104 112.0(4) . . ?
O102 Si6 O104 105.5(4) . . ?
O101 Si6 O103 105.9(4) . . ?
O102 Si6 O103 105.5(3) . . ?
O104 Si6 O103 112.2(4) . . ?
O101 Si6 K1 63.9(3) . . ?
O102 Si6 K1 126.8(3) . . ?
O104 Si6 K1 124.4(3) . . ?
O103 Si6 K1 42.3(2) . . ?
Si1 O1 U1 109.2(3) . . ?
Si1 O1 K1 134.5(4) . . ?
U1 O1 K1 106.9(2) . . ?
C1 O2 Si1 135.2(7) . . ?
C5 O3 Si1 135.0(7) . . ?
C9 O4 Si1 131.8(6) . . ?
C9 O4 U1 135.3(6) . . ?
Si1 O4 U1 92.9(3) . . ?
Si2 O21 U1 155.7(4) . . ?
C21 O22 Si2 131.2(6) . . ?
C25 O23 Si2 132.6(6) . . ?
C29 O24 Si2 130.6(6) . . ?
Si3 O41 U1 160.2(5) . . ?
C41 O42 Si3 133.6(9) . . ?
C45 O43 Si3 134.4(9) . . ?
C49 O44 Si3 128.2(8) . . ?
Si4 O61 U2 110.5(3) . . ?
C61 O62 Si4 129.9(6) . . ?
C61 O62 U2 137.1(5) . . ?
Si4 O62 U2 91.3(3) . . ?
C65 O63 Si4 129.6(6) . . ?
C69 O64 Si4 131.9(6) . . ?
Si5 O81 U2 163.9(4) . . ?
Si5 O81 K1 100.4(3) . . ?
U2 O81 K1 91.5(2) . . ?
C81 O82 Si5 130.1(7) . . ?
C85 O83 Si5 133.6(7) . . ?
C89 O84 Si5 130.4(6) . . ?
C89 O84 K1 131.5(6) . . ?
Si5 O84 K1 98.1(3) . . ?
Si6 O101 U2 168.1(4) . . ?
Si6 O101 K1 90.6(3) . . ?
U2 O101 K1 78.28(18) . . ?
C101 O102 Si6 133.1(6) . . ?
C105 O103 Si6 131.3(6) . . ?
C105 O103 K1 114.8(5) . . ?
Si6 O103 K1 113.9(3) . . ?
C109 O104 Si6 131.6(6) . . ?
U1 N1 U2 170.1(5) . . ?
U1 N1 K1 93.8(3) . . ?
U2 N1 K1 82.1(2) . . ?
O2 C1 C3 108.3(9) . . ?
O2 C1 C4 106.9(9) . . ?
C3 C1 C4 111.2(11) . . ?
O2 C1 C2 111.2(8) . . ?
C3 C1 C2 109.7(10) . . ?
C4 C1 C2 109.6(9) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O3 C5 C6 111.0(9) . . ?
O3 C5 C7 109.5(9) . . ?
C6 C5 C7 109.8(12) . . ?
O3 C5 C8 105.8(9) . . ?
C6 C5 C8 111.1(10) . . ?
C7 C5 C8 109.7(10) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O4 C9 C11 110.1(8) . . ?
O4 C9 C10 108.1(9) . . ?
C11 C9 C10 111.4(9) . . ?
O4 C9 C12 105.9(7) . . ?
C11 C9 C12 109.7(9) . . ?
C10 C9 C12 111.4(9) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O22 C21 C22 107.1(9) . . ?
O22 C21 C23 112.0(9) . . ?
C22 C21 C23 111.9(10) . . ?
O22 C21 C24 105.0(8) . . ?
C22 C21 C24 110.6(9) . . ?
C23 C21 C24 110.0(10) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O23 C25 C28A 105.6(11) . . ?
O23 C25 C26A 111.7(10) . . ?
C28A C25 C26A 111.6(10) . . ?
O23 C25 C27A 106.1(12) . . ?
C28A C25 C27A 111.1(10) . . ?
C26A C25 C27A 110.5(10) . . ?
O23 C25 C28B 117.7(19) . . ?
O23 C25 C27B 107(2) . . ?
C28B C25 C27B 107.9(13) . . ?
O23 C25 C26B 109.2(17) . . ?
C28B C25 C26B 108.0(13) . . ?
C27B C25 C26B 106.8(13) . . ?
C25 C26A H26A 109.5 . . ?
C25 C26A H26B 109.5 . . ?
H26A C26A H26B 109.5 . . ?
C25 C26A H26C 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C25 C26B H26D 109.5 . . ?
C25 C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
C25 C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C25 C27A H27A 109.5 . . ?
C25 C27A H27B 109.5 . . ?
H27A C27A H27B 109.5 . . ?
C25 C27A H27C 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C25 C27B H27D 109.5 . . ?
C25 C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
C25 C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C25 C28A H28A 109.5 . . ?
C25 C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
C25 C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C25 C28B H28D 109.5 . . ?
C25 C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C25 C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
O24 C29 C32 112.5(8) . . ?
O24 C29 C30 104.9(8) . . ?
C32 C29 C30 111.3(10) . . ?
O24 C29 C31 108.8(8) . . ?
C32 C29 C31 109.7(9) . . ?
C30 C29 C31 109.5(9) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O42 C41 C43 103.3(12) . . ?
O42 C41 C42 108.0(12) . . ?
C43 C41 C42 112.1(14) . . ?
O42 C41 C44 111.7(11) . . ?
C43 C41 C44 111.6(15) . . ?
C42 C41 C44 110.0(13) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O43 C45 C48 106.9(10) . . ?
O43 C45 C46 109.4(11) . . ?
C48 C45 C46 114.9(11) . . ?
O43 C45 C47 104.3(12) . . ?
C48 C45 C47 108.3(12) . . ?
C46 C45 C47 112.5(13) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O44 C49 C50 112.4(13) . . ?
O44 C49 C52 105.5(10) . . ?
C50 C49 C52 112.2(11) . . ?
O44 C49 C51 110.1(10) . . ?
C50 C49 C51 110.8(12) . . ?
C52 C49 C51 105.4(12) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O62 C61 C62 106.4(8) . . ?
O62 C61 C64 109.6(8) . . ?
C62 C61 C64 110.7(9) . . ?
O62 C61 C63 107.4(8) . . ?
C62 C61 C63 113.5(9) . . ?
C64 C61 C63 109.2(9) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O63 C65 C68 111.2(8) . . ?
O63 C65 C67 108.1(8) . . ?
C68 C65 C67 113.1(9) . . ?
O63 C65 C66 104.7(8) . . ?
C68 C65 C66 110.4(9) . . ?
C67 C65 C66 108.9(9) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
O64 C69 C70 106.1(9) . . ?
O64 C69 C72 108.4(8) . . ?
C70 C69 C72 112.0(10) . . ?
O64 C69 C71 108.7(9) . . ?
C70 C69 C71 110.2(10) . . ?
C72 C69 C71 111.2(10) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
O82 C81 C84 110.5(9) . . ?
O82 C81 C83 111.2(9) . . ?
C84 C81 C83 110.6(11) . . ?
O82 C81 C82 103.2(10) . . ?
C84 C81 C82 111.4(10) . . ?
C83 C81 C82 109.7(10) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C81 C84 H84A 109.5 . . ?
C81 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C81 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C88 C85 O83 110.2(9) . . ?
C88 C85 C87 113.2(10) . . ?
O83 C85 C87 103.2(9) . . ?
C88 C85 C86 112.6(10) . . ?
O83 C85 C86 106.4(8) . . ?
C87 C85 C86 110.6(9) . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C85 C87 H87A 109.5 . . ?
C85 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C85 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C85 C88 H88A 109.5 . . ?
C85 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C85 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
O84 C89 C92 109.4(9) . . ?
O84 C89 C91 106.1(8) . . ?
C92 C89 C91 110.1(10) . . ?
O84 C89 C90 112.6(8) . . ?
C92 C89 C90 109.1(10) . . ?
C91 C89 C90 109.5(9) . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C89 C91 H91A 109.5 . . ?
C89 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C89 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C89 C92 H92A 109.5 . . ?
C89 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C89 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
O102 C101 C103 107.7(9) . . ?
O102 C101 C102 109.2(9) . . ?
C103 C101 C102 110.9(11) . . ?
O102 C101 C104 107.0(9) . . ?
C103 C101 C104 110.1(10) . . ?
C102 C101 C104 111.6(10) . . ?
C101 C102 H10D 109.5 . . ?
C101 C102 H10E 109.5 . . ?
H10D C102 H10E 109.5 . . ?
C101 C102 H10F 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
C101 C103 H10G 109.5 . . ?
C101 C103 H10H 109.5 . . ?
H10G C103 H10H 109.5 . . ?
C101 C103 H10I 109.5 . . ?
H10G C103 H10I 109.5 . . ?
H10H C103 H10I 109.5 . . ?
C101 C104 H10J 109.5 . . ?
C101 C104 H10K 109.5 . . ?
H10J C104 H10K 109.5 . . ?
C101 C104 H10L 109.5 . . ?
H10J C104 H10L 109.5 . . ?
H10K C104 H10L 109.5 . . ?
O103 C105 C106 110.0(8) . . ?
O103 C105 C107 109.3(8) . . ?
C106 C105 C107 111.1(9) . . ?
O103 C105 C108 106.9(8) . . ?
C106 C105 C108 109.7(9) . . ?
C107 C105 C108 109.8(9) . . ?
C105 C106 H10M 109.5 . . ?
C105 C106 H10N 109.5 . . ?
H10M C106 H10N 109.5 . . ?
C105 C106 H10O 109.5 . . ?
H10M C106 H10O 109.5 . . ?
H10N C106 H10O 109.5 . . ?
C105 C107 H10P 109.5 . . ?
C105 C107 H10Q 109.5 . . ?
H10P C107 H10Q 109.5 . . ?
C105 C107 H10R 109.5 . . ?
H10P C107 H10R 109.5 . . ?
H10Q C107 H10R 109.5 . . ?
C105 C108 H10S 109.5 . . ?
C105 C108 H10T 109.5 . . ?
H10S C108 H10T 109.5 . . ?
C105 C108 H10U 109.5 . . ?
H10S C108 H10U 109.5 . . ?
H10T C108 H10U 109.5 . . ?
O104 C109 C110 105.7(9) . . ?
O104 C109 C111 112.0(8) . . ?
C110 C109 C111 112.4(11) . . ?
O104 C109 C112 108.9(9) . . ?
C110 C109 C112 107.8(10) . . ?
C111 C109 C112 110.0(10) . . ?
C109 C110 H11D 109.5 . . ?
C109 C110 H11E 109.5 . . ?
H11D C110 H11E 109.5 . . ?
C109 C110 H11F 109.5 . . ?
H11D C110 H11F 109.5 . . ?
H11E C110 H11F 109.5 . . ?
C109 C111 H11G 109.5 . . ?
C109 C111 H11H 109.5 . . ?
H11G C111 H11H 109.5 . . ?
C109 C111 H11I 109.5 . . ?
H11G C111 H11I 109.5 . . ?
H11H C111 H11I 109.5 . . ?
C109 C112 H11J 109.5 . . ?
C109 C112 H11K 109.5 . . ?
H11J C112 H11K 109.5 . . ?
C109 C112 H11L 109.5 . . ?
H11J C112 H11L 109.5 . . ?
H11K C112 H11L 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
O3 Si1 O1 U1 118.6(4) . . . . ?
O2 Si1 O1 U1 -115.9(4) . . . . ?
O4 Si1 O1 U1 5.1(4) . . . . ?
K1 Si1 O1 U1 140.7(7) . . . . ?
O3 Si1 O1 K1 -22.1(7) . . . . ?
O2 Si1 O1 K1 103.4(5) . . . . ?
O4 Si1 O1 K1 -135.6(5) . . . . ?
U1 Si1 O1 K1 -140.7(7) . . . . ?
O1 Si1 O2 C1 29.2(10) . . . . ?
O3 Si1 O2 C1 159.1(9) . . . . ?
O4 Si1 O2 C1 -83.5(10) . . . . ?
U1 Si1 O2 C1 -20.0(11) . . . . ?
K1 Si1 O2 C1 61.3(10) . . . . ?
O1 Si1 O3 C5 103.8(10) . . . . ?
O2 Si1 O3 C5 -26.7(10) . . . . ?
O4 Si1 O3 C5 -148.0(9) . . . . ?
U1 Si1 O3 C5 152.4(8) . . . . ?
K1 Si1 O3 C5 93.4(9) . . . . ?
O1 Si1 O4 C9 175.8(8) . . . . ?
O3 Si1 O4 C9 56.0(9) . . . . ?
O2 Si1 O4 C9 -60.9(9) . . . . ?
U1 Si1 O4 C9 -180.0(10) . . . . ?
K1 Si1 O4 C9 153.7(7) . . . . ?
O1 Si1 O4 U1 -4.2(3) . . . . ?
O3 Si1 O4 U1 -124.0(3) . . . . ?
O2 Si1 O4 U1 119.1(3) . . . . ?
K1 Si1 O4 U1 -26.3(3) . . . . ?
O22 Si2 O21 U1 -161.9(9) . . . . ?
O24 Si2 O21 U1 71.9(10) . . . . ?
O23 Si2 O21 U1 -43.1(11) . . . . ?
O21 Si2 O22 C21 -50.9(10) . . . . ?
O24 Si2 O22 C21 72.7(9) . . . . ?
O23 Si2 O22 C21 -174.4(8) . . . . ?
O21 Si2 O23 C25 -69.0(9) . . . . ?
O22 Si2 O23 C25 55.1(9) . . . . ?
O24 Si2 O23 C25 173.9(8) . . . . ?
O21 Si2 O24 C29 -173.3(8) . . . . ?
O22 Si2 O24 C29 60.0(9) . . . . ?
O23 Si2 O24 C29 -52.9(9) . . . . ?
O43 Si3 O41 U1 -110.4(13) . . . . ?
O42 Si3 O41 U1 121.8(13) . . . . ?
O44 Si3 O41 U1 9.5(14) . . . . ?
O43 Si3 O42 C41 61.8(14) . . . . ?
O41 Si3 O42 C41 -170.8(13) . . . . ?
O44 Si3 O42 C41 -54.9(14) . . . . ?
O41 Si3 O43 C45 -39.8(14) . . . . ?
O42 Si3 O43 C45 84.0(13) . . . . ?
O44 Si3 O43 C45 -161.0(12) . . . . ?
O43 Si3 O44 C49 44.8(12) . . . . ?
O41 Si3 O44 C49 -79.2(11) . . . . ?
O42 Si3 O44 C49 166.6(11) . . . . ?
O63 Si4 O61 U2 -104.0(4) . . . . ?
O64 Si4 O61 U2 128.5(4) . . . . ?
O62 Si4 O61 U2 7.5(4) . . . . ?
O61 Si4 O62 C61 -173.1(7) . . . . ?
O63 Si4 O62 C61 -52.2(8) . . . . ?
O64 Si4 O62 C61 63.9(8) . . . . ?
U2 Si4 O62 C61 -167.1(8) . . . . ?
O61 Si4 O62 U2 -5.9(3) . . . . ?
O63 Si4 O62 U2 114.9(3) . . . . ?
O64 Si4 O62 U2 -128.9(3) . . . . ?
O61 Si4 O63 C65 -80.5(8) . . . . ?
O64 Si4 O63 C65 51.3(8) . . . . ?
O62 Si4 O63 C65 171.9(7) . . . . ?
U2 Si4 O63 C65 -127.8(7) . . . . ?
O61 Si4 O64 C69 -34.4(10) . . . . ?
O63 Si4 O64 C69 -166.8(8) . . . . ?
O62 Si4 O64 C69 78.2(9) . . . . ?
U2 Si4 O64 C69 12.1(11) . . . . ?
O83 Si5 O81 U2 19.3(17) . . . . ?
O82 Si5 O81 U2 -101.1(15) . . . . ?
O84 Si5 O81 U2 146.0(15) . . . . ?
K1 Si5 O81 U2 137.0(17) . . . . ?
O83 Si5 O81 K1 -117.8(4) . . . . ?
O82 Si5 O81 K1 121.9(4) . . . . ?
O84 Si5 O81 K1 9.0(4) . . . . ?
O83 Si5 O82 C81 -42.1(9) . . . . ?
O81 Si5 O82 C81 84.5(9) . . . . ?
O84 Si5 O82 C81 -161.8(8) . . . . ?
K1 Si5 O82 C81 143.4(7) . . . . ?
O81 Si5 O83 C85 48.1(10) . . . . ?
O82 Si5 O83 C85 172.3(8) . . . . ?
O84 Si5 O83 C85 -74.4(9) . . . . ?
K1 Si5 O83 C85 -13.1(10) . . . . ?
O83 Si5 O84 C89 -60.0(9) . . . . ?
O81 Si5 O84 C89 171.9(8) . . . . ?
O82 Si5 O84 C89 53.6(9) . . . . ?
K1 Si5 O84 C89 -179.3(9) . . . . ?
O83 Si5 O84 K1 119.3(4) . . . . ?
O81 Si5 O84 K1 -8.8(4) . . . . ?
O82 Si5 O84 K1 -127.1(3) . . . . ?
O102 Si6 O101 U2 140.1(19) . . . . ?
O104 Si6 O101 U2 -99(2) . . . . ?
O103 Si6 O101 U2 24(2) . . . . ?
K1 Si6 O101 U2 19.7(19) . . . . ?
O102 Si6 O101 K1 120.4(3) . . . . ?
O104 Si6 O101 K1 -118.7(3) . . . . ?
O103 Si6 O101 K1 3.9(3) . . . . ?
O101 Si6 O102 C101 86.5(10) . . . . ?
O104 Si6 O102 C101 -37.9(11) . . . . ?
O103 Si6 O102 C101 -156.8(10) . . . . ?
K1 Si6 O102 C101 161.9(9) . . . . ?
O101 Si6 O103 C105 173.4(7) . . . . ?
O102 Si6 O103 C105 50.4(8) . . . . ?
O104 Si6 O103 C105 -64.0(8) . . . . ?
K1 Si6 O103 C105 178.7(9) . . . . ?
O101 Si6 O103 K1 -5.3(4) . . . . ?
O102 Si6 O103 K1 -128.3(4) . . . . ?
O104 Si6 O103 K1 117.3(4) . . . . ?
O101 Si6 O104 C109 31.4(10) . . . . ?
O102 Si6 O104 C109 158.0(8) . . . . ?
O103 Si6 O104 C109 -87.6(9) . . . . ?
K1 Si6 O104 C109 -41.2(10) . . . . ?
Si1 O2 C1 C3 -86.1(11) . . . . ?
Si1 O2 C1 C4 154.1(9) . . . . ?
Si1 O2 C1 C2 34.5(13) . . . . ?
Si1 O3 C5 C6 -52.4(14) . . . . ?
Si1 O3 C5 C7 69.0(14) . . . . ?
Si1 O3 C5 C8 -172.9(8) . . . . ?
Si1 O4 C9 C11 -69.2(12) . . . . ?
U1 O4 C9 C11 110.8(9) . . . . ?
Si1 O4 C9 C10 52.7(11) . . . . ?
U1 O4 C9 C10 -127.3(8) . . . . ?
Si1 O4 C9 C12 172.2(7) . . . . ?
U1 O4 C9 C12 -7.7(12) . . . . ?
Si2 O22 C21 C22 90.4(11) . . . . ?
Si2 O22 C21 C23 -32.6(13) . . . . ?
Si2 O22 C21 C24 -151.9(8) . . . . ?
Si2 O23 C25 C28A 148.6(11) . . . . ?
Si2 O23 C25 C26A 27.1(15) . . . . ?
Si2 O23 C25 C27A -93.4(12) . . . . ?
Si2 O23 C25 C28B -55(2) . . . . ?
Si2 O23 C25 C27B -176.4(18) . . . . ?
Si2 O23 C25 C26B 68(2) . . . . ?
Si2 O24 C29 C32 -31.5(13) . . . . ?
Si2 O24 C29 C30 -152.7(8) . . . . ?
Si2 O24 C29 C31 90.2(10) . . . . ?
Si3 O42 C41 C43 -144.6(13) . . . . ?
Si3 O42 C41 C42 96.6(15) . . . . ?
Si3 O42 C41 C44 -24(2) . . . . ?
Si3 O43 C45 C48 83.0(15) . . . . ?
Si3 O43 C45 C46 -41.9(17) . . . . ?
Si3 O43 C45 C47 -162.5(12) . . . . ?
Si3 O44 C49 C50 -82.0(13) . . . . ?
Si3 O44 C49 C52 155.4(9) . . . . ?
Si3 O44 C49 C51 42.1(16) . . . . ?
Si4 O62 C61 C62 -146.4(7) . . . . ?
U2 O62 C61 C62 52.8(11) . . . . ?
Si4 O62 C61 C64 -26.7(12) . . . . ?
U2 O62 C61 C64 172.4(7) . . . . ?
Si4 O62 C61 C63 91.8(10) . . . . ?
U2 O62 C61 C63 -69.1(11) . . . . ?
Si4 O63 C65 C68 32.7(12) . . . . ?
Si4 O63 C65 C67 -92.1(10) . . . . ?
Si4 O63 C65 C66 151.9(7) . . . . ?
Si4 O64 C69 C70 -170.0(8) . . . . ?
Si4 O64 C69 C72 -49.5(12) . . . . ?
Si4 O64 C69 C71 71.4(12) . . . . ?
Si5 O82 C81 C84 86.2(11) . . . . ?
Si5 O82 C81 C83 -37.1(14) . . . . ?
Si5 O82 C81 C82 -154.7(8) . . . . ?
Si5 O83 C85 C88 35.2(13) . . . . ?
Si5 O83 C85 C87 156.4(8) . . . . ?
Si5 O83 C85 C86 -87.2(11) . . . . ?
Si5 O84 C89 C92 -95.3(11) . . . . ?
K1 O84 C89 C92 85.7(11) . . . . ?
Si5 O84 C89 C91 145.9(8) . . . . ?
K1 O84 C89 C91 -33.1(11) . . . . ?
Si5 O84 C89 C90 26.2(13) . . . . ?
K1 O84 C89 C90 -152.9(7) . . . . ?
Si6 O102 C101 C103 -162.0(9) . . . . ?
Si6 O102 C101 C102 -41.4(15) . . . . ?
Si6 O102 C101 C104 79.6(11) . . . . ?
Si6 O103 C105 C106 -69.1(11) . . . . ?
K1 O103 C105 C106 109.6(8) . . . . ?
Si6 O103 C105 C107 53.1(11) . . . . ?
K1 O103 C105 C107 -128.2(7) . . . . ?
Si6 O103 C105 C108 171.9(7) . . . . ?
K1 O103 C105 C108 -9.4(9) . . . . ?
Si6 O104 C109 C110 170.4(8) . . . . ?
Si6 O104 C109 C111 47.8(13) . . . . ?
Si6 O104 C109 C112 -74.1(12) . . . . ?

_refine_diff_density_max         2.689
_refine_diff_density_min         -2.107
_refine_diff_density_rms         0.239



####################################################################### 
# 
# 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_lb188
_database_code_depnum_ccdc_archive 'CCDC 1883484'
_audit_update_record             
;
2018-12-06 deposited with the CCDC.
2019-02-11 downloaded from the CCDC.
;
_audit_creation_date             2018-08-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
# start Validation Reply Form
_vrf_PLAT973_lb188               
;
PROBLEM: Check Calcd Positive Resid. Density on        U2       3.30 eA-3  
RESPONSE: This sort of residual density is quite common 
          in structures containing Uranium atoms.
		  This residual density is not certainly due to 
		  wrongly assigned atom types or caused by unaccounted for twinning.
;
_vrf_PLAT342_lb188               
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.03643 Ang.  
RESPONSE: This low bond precision is due to very disordered ligand and
a big number of restraints necessary for their treatment.
;
_vrf_PLAT413_lb188               
;
PROBLEM: Short Inter XH3 .. XHn     H71A     ..H87B             1.98 Ang.  
RESPONSE: Very likely, this problem stems from the disordered tert-butyl groups.
;
# end Validation Reply Form
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C73 H162 K2 N2 O26 Si6 U2, 1[C7H8]'
_chemical_formula_sum            'C73 H162 K2 N2 O26 Si6 U2'
_chemical_formula_weight         2206.84
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C73 H162 N2 O26 Si6 K2 U2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 '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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   13.9377(5)
_cell_length_b                   17.9175(5)
_cell_length_c                   22.0849(6)
_cell_angle_alpha                90
_cell_angle_beta                 92.306(3)
_cell_angle_gamma                90
_cell_volume                     5510.8(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13850
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.5020
_cell_measurement_theta_min      3.8170
_exptl_absorpt_coefficient_mu    10.000
_exptl_absorpt_correction_T_max  0.742
_exptl_absorpt_correction_T_min  0.510
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear intense yellow'
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2256
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 5 13 0.0171
1 -5 -13 0.0271
-5 10 0 0.0358
-1 -2 -14 0.0181
7 0 -10 0.0586
-2 -10 -6 0.0070
-5 -4 11 0.0065
-2 10 7 0.0326
0 -5 13 0.0287
1 -10 7 0.0342
7 -8 1 0.0532
6 -5 8 0.0494
7 7 -5 0.0560
2 6 -12 0.0366
1 11 -3 0.0407
-8 -3 5 0.0159
7 5 6 0.0508

_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.063
_exptl_crystal_size_min          0.045
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.0778 5.3470 12.6716 0.0305 -0.0536 0.9981
0.9427 -4.8908 -12.9679 -0.0529 0.0948 -0.9941
-4.5555 10.0257 -0.3953 -0.5744 0.6708 0.4691
-0.8277 -1.7093 -14.0549 -0.2846 0.3344 -0.8984
6.9958 0.0098 -10.0011 0.6114 0.4628 -0.6741
-1.9981 -9.9990 -6.0150 -0.2316 -0.5686 -0.7715
-4.9944 -4.0073 10.9984 -0.3499 -0.7554 0.5346
-2.0010 9.9946 7.0132 -0.1876 0.4635 0.8771
0.0059 -5.0024 13.0012 0.2296 -0.8076 0.5514
1.0056 -9.9991 6.9933 0.2863 -0.9548 -0.0354
7.0021 -7.9916 0.9958 0.8337 -0.4979 -0.3729
6.0035 -4.9949 8.0020 0.8065 -0.5317 0.1854
6.9949 7.0074 -4.9910 0.6335 0.8088 -0.0704
1.9938 6.0041 -11.9984 -0.0052 0.8830 -0.4714
0.9950 11.0000 -2.9891 -0.0176 0.9287 0.2933
-7.9962 -3.0091 4.9948 -0.7717 -0.5323 0.2575
6.9992 5.0051 6.0125 0.8112 0.2896 0.4941

_diffrn_reflns_av_R_equivalents  0.0796
_diffrn_reflns_av_unetI/netI     0.0960
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            39631
_diffrn_reflns_point_group_measured_fraction_full 0.829
_diffrn_reflns_point_group_measured_fraction_max 0.805
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.911
_diffrn_reflns_theta_min         3.177
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2817
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00 -16.00   1.00   10.00    --  -40.66 -57.00 -90.00   94
  2  ω    -55.00  34.00   1.00   10.00    --  -40.66  38.00-150.00   89
  3  ω    -65.00  32.00   1.00   10.00    --  -40.66  57.00  60.00   97
  4  ω     24.00  82.00   1.00   10.00    --   40.66 -99.00-150.00   58
  5  ω      2.00  65.00   1.00   10.00    --   40.66 -99.00 120.00   63
  6  ω    101.00 174.00   1.00   40.00    --  107.03 125.00 -90.00   73
  7  ω    100.00 172.00   1.00   40.00    --  107.03  30.00  30.00   72
  8  ω     34.00 140.00   1.00   40.00    --  107.03 -77.00-180.00  106
  9  ω     48.00 135.00   1.00   40.00    --  107.03 -30.00 150.00   87
 10  ω     94.00 172.00   1.00   40.00    --  107.03 125.00-150.00   78
 11  ω     89.00 117.00   1.00   40.00    --  107.03-125.00-180.00   28
 12  ω     94.00 155.00   1.00   40.00    --  107.03 125.00-120.00   61
 13  ω     30.00  55.00   1.00   40.00    --  107.03 -94.00-150.00   25
 14  ω     81.00 106.00   1.00   40.00    --  107.03 -94.00-150.00   25
 15  ω     34.00 127.00   1.00   40.00    --  107.03 -45.00 -60.00   93
 16  ω     38.00 119.00   1.00   40.00    --  107.03-125.00  30.00   81
 17  ω     71.00 105.00   1.00   40.00    --  107.03-125.00  90.00   34
 18  ω     81.00 174.00   1.00   40.00    --  107.03  45.00 -30.00   93
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1085115000
_diffrn_orient_matrix_UB_12      -0.0074012000
_diffrn_orient_matrix_UB_13      0.0147605000
_diffrn_orient_matrix_UB_21      0.0177472000
_diffrn_orient_matrix_UB_22      0.0736428000
_diffrn_orient_matrix_UB_23      -0.0337929000
_diffrn_orient_matrix_UB_31      -0.0116707000
_diffrn_orient_matrix_UB_32      0.0438275000
_diffrn_orient_matrix_UB_33      0.0592802000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.581
_reflns_Friedel_fraction_full    0.647
_reflns_Friedel_fraction_max     0.612
_reflns_number_gt                14700
_reflns_number_total             17996
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_refine_diff_density_max         2.543
_refine_diff_density_min         -3.689
_refine_diff_density_rms         0.176
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.482(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1182
_refine_ls_number_reflns         17996
_refine_ls_number_restraints     2450
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0640
_refine_ls_restrained_S_all      0.968
_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)+(0.1106P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1592
_refine_ls_wR_factor_ref         0.1724
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.518(11)
 0.482(11)
2. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C104-C101 = C102-C101 = C103-C101 = C110-C109 = C111-C109 = C112-C109 = C107-
 C105 = C108-C105 = C106-C105 = C69-C70 = C69-C71 = C69-C72 = C61A-C63A = C61A-
 C64A = C61A-C62A = C67A-C65A = C68A-C65A = C66-C65A = C88-C85 = C86-C85 = C87-
 C85 = C83-C81 = C84-C81 = C82-C81 = C8A-C5A = C5A-C7A = C5A-C6A = C92-C89 =
 C91-C89 = C90-C89 = C51-C49 = C50-C49 = C52-C49 = C42-C41 = C44-C41 = C43-C41 =
  C27-C25 = C28-C25 = C26-C25 = C21-C24 = C21-C23 = C21-C22 = C29-C30 = C31-C29
 = C29-C32 = C9-C11 = C12-C9 = C9-C10 = C4B-C1B = C3B-C1B = C2B-C1B = C46-C45 =
 C47-C45 = C48-C45 = C66B-C65B = C67B-C65B = C68B-C65B = C64B-C61B = C62B-C61B =
  C63B-C61B = C7B-C5B = C8B-C5B = C6B-C5B = C3A-C1A = C4A-C1A = C2A-C1A
 1.54 with sigma of 0.01
 C10-C11 \\sim C11-C12 \\sim C12-C10
 with sigma of 0.02
 C28-C26 \\sim C26-C27 \\sim C27-C28
 with sigma of 0.02
 C43-C42 \\sim C42-C44 \\sim C44-C43
 with sigma of 0.02
 C47-C48 \\sim C48-C46 \\sim C46-C47
 with sigma of 0.02
 C52-C51 \\sim C51-C50 \\sim C50-C52
 with sigma of 0.02
 C23-C22 \\sim C22-C24 \\sim C24-C23
 with sigma of 0.02
 C112-C110 \\sim C110-C111 \\sim C111-C112
 with sigma of 0.02
 C104-C103 \\sim C103-C102 \\sim C102-C104
 with sigma of 0.02
 C72-C71 \\sim C71-C70 \\sim C70-C72
 with sigma of 0.02
 C88-C87 \\sim C87-C86 \\sim C86-C88
 with sigma of 0.02
 C106-C107 \\sim C107-C108 \\sim C108-C106
 with sigma of 0.01
 C62A-C64A \\sim C64A-C63A \\sim C63A-C62A
 with sigma of 0.01
 Si1-O3A \\sim Si1-O3B \\sim Si1-O2A \\sim Si1-O2B
 with sigma of 0.02
 O3A-O2A \\sim O3B-O2B \\sim O62A-O63A \\sim O62B-O63B
 with sigma of 0.01
 O3A-C5A \\sim O3B-C5B \\sim O2B-C1B \\sim O2A-C1A \\sim O62A-C61A \\sim
O62B-C61B \\sim O63A-C65A ~
 O63B-C65B
 with sigma of 0.01
 C8B-C6B \\sim C6B-C7B \\sim C7B-C8B \\sim C7A-C8A \\sim C8A-C6A \\sim C6A-C7A
 with sigma of 0.02
 C3B-C4B \\sim C4B-C2B \\sim C2B-C3B \\sim C3A-C4A \\sim C4A-C2A \\sim C2A-C3A
 with sigma of 0.02
 Si4-O62A \\sim Si4-O62B \\sim Si4-O63A \\sim Si4-O63B
 with sigma of 0.01
 C64A-C62A \\sim C62A-C63A \\sim C63A-C64A \\sim C64B-C62B \\sim C62B-C63B
\\sim C63B-C64B
 with sigma of 0.01
 C66-C67A \\sim C67A-C68A \\sim C68A-C66 \\sim C66B-C67B \\sim C67B-C68B \\sim
C68B-C66B
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
O1 \\sim O1A \\sim O2 \\sim O2A \\sim O2B \\sim O3A \\sim O3B \\sim O4 \\sim
O21 \\sim O22 \\sim O23 \\sim O24 \\sim O41 \\sim O42 \\sim O43 \\sim O44 \\sim
O61 \\sim O62A \\sim O62B \\sim O63A \\sim O63B \\sim O64 \\sim O81 \\sim O82
\\sim O83 \\sim O84 \\sim O101 \\sim O102 \\sim O103 \\sim O104 \\sim C1A \\sim
C1B \\sim C2 \\sim C2A \\sim C2B \\sim C3A \\sim C3B \\sim C4A \\sim C4B \\sim
C5A \\sim C5B \\sim C6A \\sim C6B \\sim C7A \\sim C7B \\sim C8A \\sim C8B \\sim
C9 \\sim C10 \\sim C11 \\sim C12 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim
C25 \\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim
C41 \\sim C42 \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim
C49 \\sim C50 \\sim C51 \\sim C52 \\sim C61A \\sim C61B \\sim C62A \\sim C62B
\\sim C63A \\sim C63B \\sim C64A \\sim C64B \\sim C65A \\sim C65B \\sim C66
\\sim C66B \\sim C67A \\sim C67B \\sim C68A \\sim C68B \\sim C69 \\sim C70
\\sim C71 \\sim C72 \\sim C81 \\sim C82 \\sim C83 \\sim C84 \\sim C85 \\sim C86
\\sim C87 \\sim C88 \\sim C89 \\sim C90 \\sim C91 \\sim C92 \\sim C101 \\sim
C102 \\sim C103 \\sim C104 \\sim C105 \\sim C106 \\sim C107 \\sim C108 \\sim
C109 \\sim C110 \\sim C111 \\sim C112: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.01
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(O2B)=Sof(O3B)=Sof(C1B)=Sof(C2B)=Sof(H2BA)=Sof(H2BB)=Sof(H2BC)=Sof(C3B)=
 Sof(H3BA)=Sof(H3BB)=Sof(H3BC)=Sof(C4B)=Sof(H4BA)=Sof(H4BB)=Sof(H4BC)=Sof(C5B)=
 Sof(C6B)=Sof(H6BA)=Sof(H6BB)=Sof(H6BC)=Sof(C7B)=Sof(H7BA)=Sof(H7BB)=Sof(H7BC)=
 Sof(C8B)=Sof(H8BA)=Sof(H8BB)=Sof(H8BC)=1-FVAR(1)
 Sof(O2A)=Sof(O3A)=Sof(C1A)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(H2AC)=Sof(C3A)=
 Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(H4AC)=Sof(C5A)=
 Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(H6AC)=Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(H7AC)=
 Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=FVAR(1)
 Sof(O62B)=Sof(O63B)=Sof(C61B)=Sof(C62B)=Sof(H62D)=Sof(H62E)=Sof(H62F)=
 Sof(C63B)=Sof(H63D)=Sof(H63E)=Sof(H63F)=Sof(C64B)=Sof(H64D)=Sof(H64E)=
 Sof(H64F)=Sof(C65B)=Sof(C66B)=Sof(H66D)=Sof(H66E)=Sof(H66F)=Sof(C67B)=
 Sof(H67D)=Sof(H67E)=Sof(H67F)=Sof(C68B)=Sof(H68D)=Sof(H68E)=Sof(H68F)=1-FVAR(2)
 Sof(O62A)=Sof(O63A)=Sof(C61A)=Sof(C62A)=Sof(H62A)=Sof(H62B)=Sof(H62C)=
 Sof(C63A)=Sof(H63A)=Sof(H63B)=Sof(H63C)=Sof(C64A)=Sof(H64A)=Sof(H64B)=
 Sof(H64C)=Sof(C65A)=Sof(C66)=Sof(H66A)=Sof(H66B)=Sof(H66C)=Sof(C67A)=Sof(H67A)=
 Sof(H67B)=Sof(H67C)=Sof(C68A)=Sof(H68A)=Sof(H68B)=Sof(H68C)=FVAR(2)
 Fixed Y: U2(0.57739)
7.a Me refined with riding coordinates:
 C2A(H2AA,H2AB,H2AC), C2B(H2BA,H2BB,H2BC), C3A(H3AA,H3AB,H3AC), C3B(H3BA,H3BB,
 H3BC), C4A(H4AA,H4AB,H4AC), C4B(H4BA,H4BB,H4BC), C6A(H6AA,H6AB,H6AC), C6B(H6BA,
 H6BB,H6BC), C7A(H7AA,H7AB,H7AC), C7B(H7BA,H7BB,H7BC), C8A(H8AA,H8AB,H8AC),
 C8B(H8BA,H8BB,H8BC), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,
 H12C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,
 H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C),
 C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C42(H42A,H42B,H42C), C43(H43A,H43B,
 H43C), C44(H44A,H44B,H44C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C48(H48A,
 H48B,H48C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C),
 C62A(H62A,H62B,H62C), C62B(H62D,H62E,H62F), C63A(H63A,H63B,H63C), C63B(H63D,
 H63E,H63F), C64A(H64A,H64B,H64C), C64B(H64D,H64E,H64F), C66(H66A,H66B,H66C),
 C66B(H66D,H66E,H66F), C67A(H67A,H67B,H67C), C67B(H67D,H67E,H67F), C68A(H68A,
 H68B,H68C), C68B(H68D,H68E,H68F), C70(H70A,H70B,H70C), C71(H71A,H71B,H71C),
 C72(H72A,H72B,H72C), C82(H82A,H82B,H82C), C83(H83A,H83B,H83C), C84(H84A,H84B,
 H84C), C86(H86A,H86B,H86C), C87(H87A,H87B,H87C), C88(H88A,H88B,H88C), C90(H90A,
 H90B,H90C), C91(H91A,H91B,H91C), C92(H92A,H92B,H92C), C102(H10D,H10E,H10F),
 C103(H10G,H10H,H10I), C104(H10J,H10K,H10L), C106(H10M,H10N,H10O), C107(H10P,
 H10Q,H10R), C108(H10S,H10T,H10U), C110(H11D,H11E,H11F), C111(H11G,H11H,H11I),
 C112(H11J,H11K,H11L)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
U1 U 0.72014(4) 0.46089(4) 0.80422(2) 0.03331(15) Uani 1 1 d . U . . .
U2 U 0.75329(4) 0.577390 0.69510(2) 0.03175(15) Uani 1 1 d . U . . .
K1 K 0.6740(4) 0.3377(3) 0.92806(19) 0.0557(11) Uani 1 1 d . U . . .
K2 K 0.8022(3) 0.7120(2) 0.57900(18) 0.0411(9) Uani 1 1 d . U . . .
Si1 Si 0.8249(5) 0.4814(4) 0.9653(3) 0.0650(16) Uani 1 1 d D U . . .
Si2 Si 0.7773(5) 0.2537(3) 0.8084(3) 0.0519(14) Uani 1 1 d . U . . .
Si3 Si 0.4789(4) 0.4337(4) 0.8678(3) 0.0596(16) Uani 1 1 d . U . . .
Si4 Si 0.8695(5) 0.7645(3) 0.7231(3) 0.0546(14) Uani 1 1 d D U . . .
Si5 Si 0.9111(4) 0.5410(3) 0.5637(2) 0.0405(11) Uani 1 1 d . U . . .
Si6 Si 0.5632(4) 0.6629(3) 0.5894(3) 0.0489(12) Uani 1 1 d . U . . .
O1 O 0.7791(10) 0.4738(8) 0.8989(5) 0.045(3) Uani 1 1 d . U . . .
O1A O 0.8291(9) 0.4976(8) 0.7501(7) 0.053(4) Uani 1 1 d . U . . .
O2 O 0.5518(19) 0.3796(15) 0.6307(12) 0.115(7) Uani 1 1 d . U . . .
O2A O 0.817(2) 0.5637(16) 0.9993(14) 0.090(4) Uani 0.572(19) 1 d D U P A 1
O2B O 0.747(2) 0.518(2) 1.0119(18) 0.090(4) Uani 0.428(19) 1 d D U P A 2
O3A O 0.9440(15) 0.4676(18) 0.9653(14) 0.088(4) Uani 0.572(19) 1 d D U P A 1
O3B O 0.920(2) 0.537(2) 0.9748(18) 0.089(4) Uani 0.428(19) 1 d D U P A 2
O4 O 0.8081(18) 0.4017(13) 0.9986(9) 0.099(4) Uani 1 1 d . U . . .
O21 O 0.7546(10) 0.3406(7) 0.8090(5) 0.045(3) Uani 1 1 d . U . . .
O22 O 0.8835(19) 0.2293(14) 0.8022(13) 0.117(6) Uani 1 1 d . U . . .
O23 O 0.7213(18) 0.2203(10) 0.8656(9) 0.092(5) Uani 1 1 d . U . . .
O24 O 0.723(2) 0.2118(11) 0.7503(9) 0.106(5) Uani 1 1 d . U . . .
O41 O 0.5816(8) 0.4296(6) 0.8389(5) 0.034(2) Uani 1 1 d . U . . .
O42 O 0.4946(14) 0.3870(11) 0.9326(8) 0.084(4) Uani 1 1 d . U . . .
O43 O 0.3928(14) 0.3977(14) 0.8282(11) 0.099(5) Uani 1 1 d . U . . .
O44 O 0.4409(17) 0.5144(13) 0.8858(10) 0.100(5) Uani 1 1 d . U . . .
O61 O 0.8261(10) 0.6832(7) 0.7068(6) 0.046(3) Uani 1 1 d . U . . .
O62A O 0.8048(16) 0.8079(15) 0.7723(10) 0.085(4) Uani 0.708(16) 1 d D U P B 1
O62B O 0.885(3) 0.801(4) 0.7906(16) 0.084(4) Uani 0.292(16) 1 d D U P B 2
O63A O 0.9800(12) 0.7686(15) 0.7498(11) 0.078(3) Uani 0.708(16) 1 d D U P B 1
O63B O 0.9774(18) 0.751(4) 0.6988(19) 0.078(4) Uani 0.292(16) 1 d D U P B 2
O64 O 0.8465(18) 0.8137(10) 0.6609(9) 0.094(4) Uani 1 1 d . U . . .
O81 O 0.8334(9) 0.5591(7) 0.6151(5) 0.043(3) Uani 1 1 d . U . . .
O82 O 1.0185(10) 0.5215(9) 0.5931(8) 0.061(3) Uani 1 1 d . U . . .
O83 O 0.9232(13) 0.6209(8) 0.5277(7) 0.066(4) Uani 1 1 d . U . . .
O84 O 0.8819(12) 0.4736(9) 0.5176(7) 0.068(3) Uani 1 1 d . U . . .
O101 O 0.6448(9) 0.6326(7) 0.6359(5) 0.039(3) Uani 1 1 d . U . . .
O102 O 0.6223(12) 0.7095(9) 0.5392(7) 0.064(3) Uani 1 1 d . U . . .
O103 O 0.5048(15) 0.5961(11) 0.5532(9) 0.085(4) Uani 1 1 d . U . . .
O104 O 0.4834(13) 0.7135(11) 0.6213(8) 0.077(4) Uani 1 1 d . U . . .
N1 N 0.6773(10) 0.5701(9) 0.7733(6) 0.040(3) Uani 1 1 d . U . . .
N2 N 0.6644(12) 0.4567(11) 0.6954(7) 0.052(3) Uani 1 1 d . U . . .
C1A C 0.724(2) 0.601(2) 1.0150(14) 0.090(4) Uani 0.572(19) 1 d D U P A 1
C1B C 0.710(3) 0.597(2) 1.0148(19) 0.090(4) Uani 0.428(19) 1 d D U P A 2
C2 C 0.614(3) 0.418(2) 0.6650(17) 0.101(8) Uani 1 1 d . U . . .
C2A C 0.641(3) 0.597(3) 0.9676(17) 0.090(5) Uani 0.572(19) 1 d D U P A 1
H2AA H 0.584705 0.623344 0.982779 0.135 Uiso 0.572(19) 1 calc R . P A 1
H2AB H 0.659628 0.620458 0.929789 0.135 Uiso 0.572(19) 1 calc R . P A 1
H2AC H 0.623843 0.544688 0.959908 0.135 Uiso 0.572(19) 1 calc R . P A 1
C2B C 0.663(5) 0.623(5) 0.954(2) 0.091(6) Uani 0.428(19) 1 d D U P A 2
H2BA H 0.640006 0.674503 0.958278 0.136 Uiso 0.428(19) 1 calc R . P A 2
H2BB H 0.709346 0.620365 0.922491 0.136 Uiso 0.428(19) 1 calc R . P A 2
H2BC H 0.607939 0.590401 0.943808 0.136 Uiso 0.428(19) 1 calc R . P A 2
C3A C 0.774(4) 0.678(2) 1.019(2) 0.093(5) Uani 0.572(19) 1 d D U P A 1
H3AA H 0.726922 0.716020 1.029628 0.140 Uiso 0.572(19) 1 calc R . P A 1
H3AB H 0.825562 0.676240 1.050577 0.140 Uiso 0.572(19) 1 calc R . P A 1
H3AC H 0.800737 0.690115 0.980097 0.140 Uiso 0.572(19) 1 calc R . P A 1
C3B C 0.804(4) 0.638(4) 1.033(3) 0.092(5) Uani 0.428(19) 1 d D U P A 2
H3BA H 0.791227 0.691881 1.036502 0.137 Uiso 0.428(19) 1 calc R . P A 2
H3BB H 0.829584 0.618996 1.071671 0.137 Uiso 0.428(19) 1 calc R . P A 2
H3BC H 0.850966 0.630186 1.001598 0.137 Uiso 0.428(19) 1 calc R . P A 2
C4A C 0.703(4) 0.566(3) 1.0764(15) 0.091(5) Uani 0.572(19) 1 d D U P A 1
H4AA H 0.643155 0.586882 1.091075 0.137 Uiso 0.572(19) 1 calc R . P A 1
H4AB H 0.696239 0.511947 1.071583 0.137 Uiso 0.572(19) 1 calc R . P A 1
H4AC H 0.755852 0.576958 1.105591 0.137 Uiso 0.572(19) 1 calc R . P A 1
C4B C 0.640(4) 0.588(4) 1.066(2) 0.092(5) Uani 0.428(19) 1 d D U P A 2
H4BA H 0.609332 0.636172 1.074173 0.138 Uiso 0.428(19) 1 calc R . P A 2
H4BB H 0.591051 0.551242 1.054468 0.138 Uiso 0.428(19) 1 calc R . P A 2
H4BC H 0.675451 0.571255 1.103029 0.138 Uiso 0.428(19) 1 calc R . P A 2
C5A C 1.015(3) 0.5269(19) 0.9474(16) 0.090(4) Uani 0.572(19) 1 d D U P A 1
C5B C 1.002(3) 0.514(3) 0.9359(18) 0.090(4) Uani 0.428(19) 1 d D U P A 2
C6A C 1.000(4) 0.519(3) 0.8779(17) 0.089(5) Uani 0.572(19) 1 d D U P A 1
H6AA H 1.041662 0.554136 0.857698 0.134 Uiso 0.572(19) 1 calc R . P A 1
H6AB H 1.016554 0.467677 0.866003 0.134 Uiso 0.572(19) 1 calc R . P A 1
H6AC H 0.932867 0.528829 0.866015 0.134 Uiso 0.572(19) 1 calc R . P A 1
C6B C 1.031(5) 0.482(4) 0.8749(19) 0.090(5) Uani 0.428(19) 1 d D U P A 2
H6BA H 1.100808 0.479029 0.873956 0.136 Uiso 0.428(19) 1 calc R . P A 2
H6BB H 1.003579 0.431463 0.869870 0.136 Uiso 0.428(19) 1 calc R . P A 2
H6BC H 1.005984 0.513800 0.841889 0.136 Uiso 0.428(19) 1 calc R . P A 2
C7A C 1.049(4) 0.6085(19) 0.955(2) 0.091(5) Uani 0.572(19) 1 d D U P A 1
H7AA H 1.103683 0.617073 0.929224 0.137 Uiso 0.572(19) 1 calc R . P A 1
H7AB H 0.996356 0.642352 0.942303 0.137 Uiso 0.572(19) 1 calc R . P A 1
H7AC H 1.067961 0.617823 0.997187 0.137 Uiso 0.572(19) 1 calc R . P A 1
C7B C 1.020(5) 0.598(3) 0.930(3) 0.091(5) Uani 0.428(19) 1 d D U P A 2
H7BA H 1.075087 0.606497 0.904245 0.136 Uiso 0.428(19) 1 calc R . P A 2
H7BB H 0.963054 0.622375 0.911096 0.136 Uiso 0.428(19) 1 calc R . P A 2
H7BC H 1.033825 0.619900 0.969947 0.136 Uiso 0.428(19) 1 calc R . P A 2
C8A C 1.105(4) 0.480(3) 0.962(2) 0.091(5) Uani 0.572(19) 1 d D U P A 1
H8AA H 1.162318 0.509782 0.953460 0.136 Uiso 0.572(19) 1 calc R . P A 1
H8AB H 1.107230 0.466823 1.005254 0.136 Uiso 0.572(19) 1 calc R . P A 1
H8AC H 1.103826 0.435002 0.937494 0.136 Uiso 0.572(19) 1 calc R . P A 1
C8B C 1.080(5) 0.487(4) 0.982(2) 0.090(5) Uani 0.428(19) 1 d D U P A 2
H8BA H 1.136604 0.471242 0.959789 0.134 Uiso 0.428(19) 1 calc R . P A 2
H8BB H 1.098259 0.527996 1.009274 0.134 Uiso 0.428(19) 1 calc R . P A 2
H8BC H 1.055908 0.445074 1.004759 0.134 Uiso 0.428(19) 1 calc R . P A 2
C9 C 0.8406(18) 0.3734(14) 1.0571(12) 0.102(5) Uani 1 1 d D U . . .
C10 C 0.891(2) 0.4312(16) 1.0988(13) 0.108(7) Uani 1 1 d D U . . .
H10A H 0.910955 0.407486 1.137330 0.162 Uiso 1 1 calc R . . . .
H10B H 0.948196 0.450370 1.079209 0.162 Uiso 1 1 calc R . . . .
H10C H 0.847300 0.472444 1.106349 0.162 Uiso 1 1 calc R . . . .
C11 C 0.907(2) 0.3072(16) 1.0441(13) 0.104(6) Uani 1 1 d D U . . .
H11A H 0.931218 0.285552 1.082406 0.156 Uiso 1 1 calc R . . . .
H11B H 0.870588 0.269279 1.020743 0.156 Uiso 1 1 calc R . . . .
H11C H 0.960751 0.324578 1.020694 0.156 Uiso 1 1 calc R . . . .
C12 C 0.7462(19) 0.3466(19) 1.0841(12) 0.106(6) Uani 1 1 d D U . . .
H12A H 0.759776 0.325875 1.124568 0.159 Uiso 1 1 calc R . . . .
H12B H 0.701904 0.388802 1.086868 0.159 Uiso 1 1 calc R . . . .
H12C H 0.716903 0.308014 1.057829 0.159 Uiso 1 1 calc R . . . .
C21 C 0.972(3) 0.2499(15) 0.8301(13) 0.120(6) Uani 1 1 d D U . . .
C22 C 1.002(3) 0.3141(17) 0.7886(15) 0.126(7) Uani 1 1 d D U . . .
H22A H 1.063777 0.334157 0.803248 0.188 Uiso 1 1 calc R . . . .
H22B H 1.006922 0.295545 0.747177 0.188 Uiso 1 1 calc R . . . .
H22C H 0.953103 0.353700 0.789089 0.188 Uiso 1 1 calc R . . . .
C23 C 0.967(3) 0.2776(18) 0.8959(13) 0.124(7) Uani 1 1 d D U . . .
H23A H 1.032156 0.290527 0.911349 0.186 Uiso 1 1 calc R . . . .
H23B H 0.926062 0.321747 0.897102 0.186 Uiso 1 1 calc R . . . .
H23C H 0.941098 0.238089 0.921027 0.186 Uiso 1 1 calc R . . . .
C24 C 1.040(3) 0.1832(18) 0.8264(15) 0.125(8) Uani 1 1 d D U . . .
H24A H 1.102845 0.196265 0.845594 0.187 Uiso 1 1 calc R . . . .
H24B H 1.013492 0.140333 0.847448 0.187 Uiso 1 1 calc R . . . .
H24C H 1.048916 0.170232 0.783823 0.187 Uiso 1 1 calc R . . . .
C25 C 0.7110(18) 0.1468(14) 0.8850(9) 0.097(5) Uani 1 1 d D U . . .
C26 C 0.706(2) 0.1468(15) 0.9545(9) 0.102(6) Uani 1 1 d D U . . .
H26A H 0.698719 0.095463 0.968896 0.153 Uiso 1 1 calc R . . . .
H26B H 0.765173 0.168293 0.972455 0.153 Uiso 1 1 calc R . . . .
H26C H 0.650881 0.176654 0.966289 0.153 Uiso 1 1 calc R . . . .
C27 C 0.791(2) 0.0917(14) 0.8682(13) 0.108(7) Uani 1 1 d D U . . .
H27A H 0.775980 0.042028 0.884080 0.162 Uiso 1 1 calc R . . . .
H27B H 0.794099 0.089142 0.824048 0.162 Uiso 1 1 calc R . . . .
H27C H 0.852364 0.108757 0.885924 0.162 Uiso 1 1 calc R . . . .
C28 C 0.615(2) 0.1182(18) 0.8577(13) 0.113(7) Uani 1 1 d D U . . .
H28A H 0.605213 0.066426 0.870414 0.169 Uiso 1 1 calc R . . . .
H28B H 0.562675 0.149337 0.871892 0.169 Uiso 1 1 calc R . . . .
H28C H 0.615821 0.120506 0.813403 0.169 Uiso 1 1 calc R . . . .
C29 C 0.741(2) 0.2044(13) 0.6929(13) 0.108(5) Uani 1 1 d D U . . .
C30 C 0.793(3) 0.1304(16) 0.6842(15) 0.117(7) Uani 1 1 d D U . . .
H30A H 0.806722 0.124108 0.641382 0.175 Uiso 1 1 calc R . . . .
H30B H 0.853235 0.130245 0.708637 0.175 Uiso 1 1 calc R . . . .
H30C H 0.752130 0.089246 0.697143 0.175 Uiso 1 1 calc R . . . .
C31 C 0.650(3) 0.181(2) 0.6567(15) 0.118(7) Uani 1 1 d D U . . .
H31A H 0.663912 0.176077 0.613803 0.177 Uiso 1 1 calc R . . . .
H31B H 0.626190 0.133780 0.672070 0.177 Uiso 1 1 calc R . . . .
H31C H 0.600198 0.219821 0.660942 0.177 Uiso 1 1 calc R . . . .
C32 C 0.791(3) 0.2712(16) 0.6633(13) 0.106(7) Uani 1 1 d D U . . .
H32A H 0.800993 0.259936 0.620543 0.159 Uiso 1 1 calc R . . . .
H32B H 0.750627 0.315714 0.666108 0.159 Uiso 1 1 calc R . . . .
H32C H 0.853176 0.280274 0.684284 0.159 Uiso 1 1 calc R . . . .
C41 C 0.4404(15) 0.3843(12) 0.9851(11) 0.092(4) Uani 1 1 d D U . . .
C42 C 0.463(2) 0.4509(15) 1.0268(12) 0.109(6) Uani 1 1 d D U . . .
H42A H 0.424907 0.447727 1.062809 0.164 Uiso 1 1 calc R . . . .
H42B H 0.531804 0.450205 1.039010 0.164 Uiso 1 1 calc R . . . .
H42C H 0.448371 0.497454 1.005058 0.164 Uiso 1 1 calc R . . . .
C43 C 0.4728(19) 0.3118(13) 1.0174(12) 0.093(6) Uani 1 1 d D U . . .
H43A H 0.437956 0.305988 1.054797 0.140 Uiso 1 1 calc R . . . .
H43B H 0.459245 0.269115 0.990718 0.140 Uiso 1 1 calc R . . . .
H43C H 0.541945 0.314230 1.027335 0.140 Uiso 1 1 calc R . . . .
C44 C 0.3330(15) 0.3817(17) 0.9683(13) 0.104(6) Uani 1 1 d D U . . .
H44A H 0.296559 0.379855 1.005252 0.156 Uiso 1 1 calc R . . . .
H44B H 0.314784 0.426339 0.944916 0.156 Uiso 1 1 calc R . . . .
H44C H 0.318870 0.337092 0.943777 0.156 Uiso 1 1 calc R . . . .
C45 C 0.3849(19) 0.3429(18) 0.8033(14) 0.109(5) Uani 1 1 d D U . . .
C46 C 0.448(2) 0.2726(19) 0.8073(17) 0.119(7) Uani 1 1 d D U . . .
H46A H 0.421142 0.234504 0.779580 0.178 Uiso 1 1 calc R . . . .
H46B H 0.513228 0.284995 0.796095 0.178 Uiso 1 1 calc R . . . .
H46C H 0.449224 0.253305 0.848884 0.178 Uiso 1 1 calc R . . . .
C47 C 0.288(2) 0.303(2) 0.8079(17) 0.123(7) Uani 1 1 d D U . . .
H47A H 0.288670 0.256300 0.784836 0.185 Uiso 1 1 calc R . . . .
H47B H 0.276589 0.291939 0.850535 0.185 Uiso 1 1 calc R . . . .
H47C H 0.236376 0.335231 0.791426 0.185 Uiso 1 1 calc R . . . .
C48 C 0.383(2) 0.351(2) 0.7340(14) 0.124(7) Uani 1 1 d D U . . .
H48A H 0.375628 0.301659 0.715232 0.186 Uiso 1 1 calc R . . . .
H48B H 0.328132 0.382546 0.720906 0.186 Uiso 1 1 calc R . . . .
H48C H 0.442475 0.374078 0.721620 0.186 Uiso 1 1 calc R . . . .
C49 C 0.3983(17) 0.5744(15) 0.8515(10) 0.102(5) Uani 1 1 d D U . . .
C50 C 0.438(2) 0.6500(15) 0.8737(13) 0.109(6) Uani 1 1 d D U . . .
H50A H 0.408278 0.690222 0.849656 0.163 Uiso 1 1 calc R . . . .
H50B H 0.424227 0.656764 0.916490 0.163 Uiso 1 1 calc R . . . .
H50C H 0.507966 0.651060 0.869209 0.163 Uiso 1 1 calc R . . . .
C51 C 0.413(2) 0.5642(17) 0.7834(10) 0.103(6) Uani 1 1 d D U . . .
H51A H 0.383014 0.605979 0.760972 0.154 Uiso 1 1 calc R . . . .
H51B H 0.481647 0.562831 0.776006 0.154 Uiso 1 1 calc R . . . .
H51C H 0.382963 0.517310 0.769686 0.154 Uiso 1 1 calc R . . . .
C52 C 0.2912(17) 0.5678(19) 0.8650(13) 0.112(6) Uani 1 1 d D U . . .
H52A H 0.255030 0.607097 0.843196 0.168 Uiso 1 1 calc R . . . .
H52B H 0.267158 0.518848 0.851646 0.168 Uiso 1 1 calc R . . . .
H52C H 0.283065 0.573296 0.908609 0.168 Uiso 1 1 calc R . . . .
C61A C 0.8017(19) 0.7894(15) 0.8391(12) 0.087(4) Uani 0.708(16) 1 d D U P B 1
C61B C 0.793(3) 0.810(4) 0.824(3) 0.087(4) Uani 0.292(16) 1 d D U P B 2
C62A C 0.844(3) 0.8590(18) 0.872(2) 0.091(5) Uani 0.708(16) 1 d D U P B 1
H62A H 0.844428 0.851272 0.915522 0.136 Uiso 0.708(16) 1 calc R . P B 1
H62B H 0.909820 0.867094 0.858996 0.136 Uiso 0.708(16) 1 calc R . P B 1
H62C H 0.804667 0.902686 0.860826 0.136 Uiso 0.708(16) 1 calc R . P B 1
C62B C 0.720(5) 0.874(4) 0.826(4) 0.089(5) Uani 0.292(16) 1 d D U P B 2
H62D H 0.668338 0.860009 0.852524 0.133 Uiso 0.292(16) 1 calc R . P B 2
H62E H 0.751673 0.919125 0.840889 0.133 Uiso 0.292(16) 1 calc R . P B 2
H62F H 0.692430 0.882792 0.784737 0.133 Uiso 0.292(16) 1 calc R . P B 2
C63A C 0.858(2) 0.7189(17) 0.8593(18) 0.090(5) Uani 0.708(16) 1 d D U P B 1
H63A H 0.851512 0.711431 0.902956 0.135 Uiso 0.708(16) 1 calc R . P B 1
H63B H 0.831392 0.675463 0.837343 0.135 Uiso 0.708(16) 1 calc R . P B 1
H63C H 0.925526 0.724941 0.850499 0.135 Uiso 0.708(16) 1 calc R . P B 1
C63B C 0.746(6) 0.735(4) 0.838(4) 0.088(5) Uani 0.292(16) 1 d D U P B 2
H63D H 0.686568 0.743481 0.859560 0.131 Uiso 0.292(16) 1 calc R . P B 2
H63E H 0.730261 0.707941 0.800168 0.131 Uiso 0.292(16) 1 calc R . P B 2
H63F H 0.789935 0.704496 0.863546 0.131 Uiso 0.292(16) 1 calc R . P B 2
C64A C 0.6945(19) 0.781(2) 0.8521(19) 0.090(5) Uani 0.708(16) 1 d D U P B 1
H64A H 0.687700 0.768764 0.894965 0.135 Uiso 0.708(16) 1 calc R . P B 1
H64B H 0.660897 0.827711 0.842535 0.135 Uiso 0.708(16) 1 calc R . P B 1
H64C H 0.666621 0.740638 0.826950 0.135 Uiso 0.708(16) 1 calc R . P B 1
C64B C 0.879(4) 0.825(5) 0.868(4) 0.088(5) Uani 0.292(16) 1 d D U P B 2
H64D H 0.856063 0.836967 0.908004 0.133 Uiso 0.292(16) 1 calc R . P B 2
H64E H 0.919801 0.780092 0.870812 0.133 Uiso 0.292(16) 1 calc R . P B 2
H64F H 0.916841 0.866649 0.852960 0.133 Uiso 0.292(16) 1 calc R . P B 2
C65A C 1.0629(17) 0.7199(14) 0.7332(12) 0.079(4) Uani 0.708(16) 1 d D U P B 1
C65B C 1.072(3) 0.737(3) 0.732(3) 0.079(4) Uani 0.292(16) 1 d D U P B 2
C66 C 1.058(3) 0.698(2) 0.6658(12) 0.080(5) Uani 0.708(16) 1 d D U P B 1
H66A H 1.113163 0.666782 0.656958 0.120 Uiso 0.708(16) 1 calc R . P B 1
H66B H 0.998438 0.670944 0.656437 0.120 Uiso 0.708(16) 1 calc R . P B 1
H66C H 1.059461 0.743652 0.640942 0.120 Uiso 0.708(16) 1 calc R . P B 1
C66B C 1.062(8) 0.725(5) 0.663(3) 0.079(5) Uani 0.292(16) 1 d D U P B 2
H66D H 1.123683 0.708639 0.648217 0.119 Uiso 0.292(16) 1 calc R . P B 2
H66E H 1.013155 0.686872 0.654422 0.119 Uiso 0.292(16) 1 calc R . P B 2
H66F H 1.042757 0.771965 0.643493 0.119 Uiso 0.292(16) 1 calc R . P B 2
C67A C 1.154(3) 0.764(2) 0.7525(15) 0.084(5) Uani 0.708(16) 1 d D U P B 1
H67A H 1.210704 0.734415 0.742778 0.125 Uiso 0.708(16) 1 calc R . P B 1
H67B H 1.154590 0.811274 0.730844 0.125 Uiso 0.708(16) 1 calc R . P B 1
H67C H 1.154379 0.772876 0.796263 0.125 Uiso 0.708(16) 1 calc R . P B 1
C67B C 1.144(6) 0.799(4) 0.751(4) 0.080(5) Uani 0.292(16) 1 d D U P B 2
H67D H 1.199962 0.777336 0.771918 0.121 Uiso 0.292(16) 1 calc R . P B 2
H67E H 1.163928 0.825406 0.714314 0.121 Uiso 0.292(16) 1 calc R . P B 2
H67F H 1.112920 0.834853 0.777498 0.121 Uiso 0.292(16) 1 calc R . P B 2
C68A C 1.043(3) 0.6535(19) 0.7755(14) 0.083(5) Uani 0.708(16) 1 d D U P B 1
H68A H 1.091523 0.614882 0.770654 0.124 Uiso 0.708(16) 1 calc R . P B 1
H68B H 1.044747 0.670756 0.817694 0.124 Uiso 0.708(16) 1 calc R . P B 1
H68C H 0.979053 0.632901 0.765119 0.124 Uiso 0.708(16) 1 calc R . P B 1
C68B C 1.088(7) 0.664(4) 0.768(3) 0.079(5) Uani 0.292(16) 1 d D U P B 2
H68D H 1.152887 0.664411 0.787235 0.119 Uiso 0.292(16) 1 calc R . P B 2
H68E H 1.040653 0.660845 0.799670 0.119 Uiso 0.292(16) 1 calc R . P B 2
H68F H 1.080995 0.621750 0.740713 0.119 Uiso 0.292(16) 1 calc R . P B 2
C69 C 0.8651(19) 0.8856(15) 0.6420(11) 0.107(5) Uani 1 1 d D U . . .
C70 C 0.766(2) 0.923(2) 0.6343(16) 0.126(7) Uani 1 1 d D U . . .
H70A H 0.773076 0.974242 0.620798 0.189 Uiso 1 1 calc R . . . .
H70B H 0.726395 0.894926 0.604008 0.189 Uiso 1 1 calc R . . . .
H70C H 0.733915 0.921946 0.673103 0.189 Uiso 1 1 calc R . . . .
C71 C 0.913(3) 0.8884(19) 0.5804(12) 0.120(7) Uani 1 1 d D U . . .
H71A H 0.924313 0.940459 0.569307 0.180 Uiso 1 1 calc R . . . .
H71B H 0.974005 0.861453 0.583237 0.180 Uiso 1 1 calc R . . . .
H71C H 0.870349 0.864964 0.549457 0.180 Uiso 1 1 calc R . . . .
C72 C 0.926(2) 0.9314(17) 0.6881(13) 0.116(7) Uani 1 1 d D U . . .
H72A H 0.936199 0.981510 0.671863 0.174 Uiso 1 1 calc R . . . .
H72B H 0.891973 0.935167 0.726052 0.174 Uiso 1 1 calc R . . . .
H72C H 0.987836 0.906769 0.695839 0.174 Uiso 1 1 calc R . . . .
C81 C 1.0535(14) 0.4559(12) 0.6223(10) 0.068(3) Uani 1 1 d D U . . .
C82 C 1.1304(19) 0.4208(15) 0.5834(13) 0.082(5) Uani 1 1 d D U . . .
H82A H 1.155164 0.375306 0.603091 0.123 Uiso 1 1 calc R . . . .
H82B H 1.102030 0.408248 0.543313 0.123 Uiso 1 1 calc R . . . .
H82C H 1.183070 0.456300 0.578832 0.123 Uiso 1 1 calc R . . . .
C83 C 1.098(2) 0.4828(17) 0.6832(12) 0.091(6) Uani 1 1 d D U . . .
H83A H 1.124139 0.440002 0.706097 0.136 Uiso 1 1 calc R . . . .
H83B H 1.150056 0.518244 0.675863 0.136 Uiso 1 1 calc R . . . .
H83C H 1.048907 0.507454 0.706551 0.136 Uiso 1 1 calc R . . . .
C84 C 0.9761(16) 0.3974(12) 0.6348(13) 0.069(5) Uani 1 1 d D U . . .
H84A H 1.006050 0.354015 0.654921 0.104 Uiso 1 1 calc R . . . .
H84B H 0.928367 0.419079 0.660996 0.104 Uiso 1 1 calc R . . . .
H84C H 0.944578 0.381683 0.596401 0.104 Uiso 1 1 calc R . . . .
C85 C 0.9861(15) 0.6425(10) 0.4813(9) 0.074(4) Uani 1 1 d D U . . .
C86 C 0.9364(19) 0.7026(13) 0.4419(11) 0.095(6) Uani 1 1 d D U . . .
H86A H 0.978972 0.717835 0.409828 0.143 Uiso 1 1 calc R . . . .
H86B H 0.876681 0.682445 0.423535 0.143 Uiso 1 1 calc R . . . .
H86C H 0.921876 0.745861 0.467010 0.143 Uiso 1 1 calc R . . . .
C87 C 1.0150(19) 0.5781(13) 0.4408(11) 0.094(6) Uani 1 1 d D U . . .
H87A H 1.057995 0.596527 0.410112 0.142 Uiso 1 1 calc R . . . .
H87B H 1.048204 0.539811 0.465501 0.142 Uiso 1 1 calc R . . . .
H87C H 0.957489 0.556424 0.420808 0.142 Uiso 1 1 calc R . . . .
C88 C 1.0757(18) 0.6764(15) 0.5120(12) 0.094(6) Uani 1 1 d D U . . .
H88A H 1.120301 0.691724 0.481192 0.141 Uiso 1 1 calc R . . . .
H88B H 1.057617 0.719946 0.535852 0.141 Uiso 1 1 calc R . . . .
H88C H 1.106774 0.639243 0.538859 0.141 Uiso 1 1 calc R . . . .
C89 C 0.7936(19) 0.4500(12) 0.4910(10) 0.077(4) Uani 1 1 d D U . . .
C90 C 0.812(2) 0.4131(18) 0.4300(12) 0.090(6) Uani 1 1 d D U . . .
H90A H 0.750342 0.396473 0.411218 0.136 Uiso 1 1 calc R . . . .
H90B H 0.841752 0.449126 0.403364 0.136 Uiso 1 1 calc R . . . .
H90C H 0.854112 0.370013 0.436396 0.136 Uiso 1 1 calc R . . . .
C91 C 0.725(2) 0.5166(16) 0.4813(15) 0.091(6) Uani 1 1 d D U . . .
H91A H 0.664296 0.499221 0.462803 0.137 Uiso 1 1 calc R . . . .
H91B H 0.713833 0.540143 0.520389 0.137 Uiso 1 1 calc R . . . .
H91C H 0.754448 0.553030 0.454446 0.137 Uiso 1 1 calc R . . . .
C92 C 0.751(2) 0.3900(16) 0.5314(13) 0.091(6) Uani 1 1 d D U . . .
H92A H 0.689216 0.373144 0.513316 0.136 Uiso 1 1 calc R . . . .
H92B H 0.795103 0.347581 0.535041 0.136 Uiso 1 1 calc R . . . .
H92C H 0.740833 0.410838 0.571690 0.136 Uiso 1 1 calc R . . . .
C101 C 0.5900(14) 0.7395(11) 0.4809(10) 0.072(4) Uani 1 1 d D U . . .
C102 C 0.6644(17) 0.7993(12) 0.4671(10) 0.080(5) Uani 1 1 d D U . . .
H10D H 0.647511 0.822556 0.427907 0.120 Uiso 1 1 calc R . . . .
H10E H 0.665419 0.837383 0.498921 0.120 Uiso 1 1 calc R . . . .
H10F H 0.728017 0.776210 0.465445 0.120 Uiso 1 1 calc R . . . .
C103 C 0.5901(19) 0.6764(12) 0.4338(10) 0.080(5) Uani 1 1 d D U . . .
H10G H 0.568334 0.695966 0.394123 0.120 Uiso 1 1 calc R . . . .
H10H H 0.655228 0.656411 0.431238 0.120 Uiso 1 1 calc R . . . .
H10I H 0.546660 0.636552 0.445924 0.120 Uiso 1 1 calc R . . . .
C104 C 0.4895(16) 0.7745(15) 0.4847(13) 0.087(6) Uani 1 1 d D U . . .
H10J H 0.469028 0.794403 0.444890 0.131 Uiso 1 1 calc R . . . .
H10K H 0.443852 0.736263 0.496919 0.131 Uiso 1 1 calc R . . . .
H10L H 0.491664 0.814927 0.514528 0.131 Uiso 1 1 calc R . . . .
C105 C 0.4174(19) 0.5617(13) 0.5611(9) 0.091(4) Uani 1 1 d D U . . .
C106 C 0.415(2) 0.4923(14) 0.5205(11) 0.101(6) Uani 1 1 d D U . . .
H10M H 0.353507 0.466137 0.524735 0.151 Uiso 1 1 calc R . . . .
H10N H 0.420859 0.507296 0.478155 0.151 Uiso 1 1 calc R . . . .
H10O H 0.467776 0.458970 0.532623 0.151 Uiso 1 1 calc R . . . .
C107 C 0.328(2) 0.6089(16) 0.5433(13) 0.102(6) Uani 1 1 d D U . . .
H10P H 0.270095 0.580004 0.550421 0.152 Uiso 1 1 calc R . . . .
H10Q H 0.328325 0.654458 0.567833 0.152 Uiso 1 1 calc R . . . .
H10R H 0.329664 0.622222 0.500294 0.152 Uiso 1 1 calc R . . . .
C108 C 0.407(2) 0.5361(16) 0.6267(10) 0.097(6) Uani 1 1 d D U . . .
H10S H 0.344174 0.512119 0.630501 0.146 Uiso 1 1 calc R . . . .
H10T H 0.457906 0.500497 0.637690 0.146 Uiso 1 1 calc R . . . .
H10U H 0.411565 0.579423 0.653738 0.146 Uiso 1 1 calc R . . . .
C109 C 0.4895(15) 0.7741(14) 0.6646(11) 0.084(4) Uani 1 1 d D U . . .
C110 C 0.5850(17) 0.8161(17) 0.6590(14) 0.095(6) Uani 1 1 d D U . . .
H11D H 0.588552 0.857018 0.688481 0.142 Uiso 1 1 calc R . . . .
H11E H 0.638600 0.781627 0.667088 0.142 Uiso 1 1 calc R . . . .
H11F H 0.588721 0.836379 0.617984 0.142 Uiso 1 1 calc R . . . .
C111 C 0.486(2) 0.7416(18) 0.7291(11) 0.093(6) Uani 1 1 d D U . . .
H11G H 0.490055 0.782288 0.758791 0.140 Uiso 1 1 calc R . . . .
H11H H 0.425603 0.714434 0.733310 0.140 Uiso 1 1 calc R . . . .
H11I H 0.540162 0.707422 0.736329 0.140 Uiso 1 1 calc R . . . .
C112 C 0.4033(18) 0.8249(17) 0.6508(13) 0.096(6) Uani 1 1 d D U . . .
H11J H 0.404754 0.866830 0.679292 0.145 Uiso 1 1 calc R . . . .
H11K H 0.406077 0.843856 0.609306 0.145 Uiso 1 1 calc R . . . .
H11L H 0.343858 0.796471 0.654987 0.145 Uiso 1 1 calc R . . . .


_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
U1 U2 3.2354(6) . ?
U1 K1 3.593(4) . ?
U1 O1 2.227(12) . ?
U1 O1A 2.076(11) . ?
U1 O21 2.210(13) . ?
U1 O41 2.179(10) . ?
U1 N1 2.149(16) . ?
U1 N2 2.498(16) . ?
U2 K2 3.605(4) . ?
U2 O1A 2.129(13) . ?
U2 O61 2.161(12) . ?
U2 O81 2.152(10) . ?
U2 O101 2.194(12) . ?
U2 N1 2.066(10) . ?
U2 N2 2.493(18) . ?
K1 Si1 3.405(9) . ?
K1 Si2 3.410(7) . ?
K1 Si3 3.440(8) . ?
K1 O1 2.931(15) . ?
K1 O4 2.65(3) . ?
K1 O21 2.900(12) . ?
K1 O23 2.61(2) . ?
K1 O41 2.836(13) . ?
K1 O42 2.658(19) . ?
K2 Si4 3.414(7) . ?
K2 Si5 3.441(6) . ?
K2 Si6 3.461(7) . ?
K2 O61 2.876(14) . ?
K2 O64 2.62(2) . ?
K2 O81 2.881(13) . ?
K2 O83 2.636(14) . ?
K2 O101 2.939(12) . ?
K2 O102 2.624(18) . ?
Si1 O1 1.583(14) . ?
Si1 O2A 1.66(2) . ?
Si1 O2B 1.67(2) . ?
Si1 O3A 1.68(2) . ?
Si1 O3B 1.66(2) . ?
Si1 O4 1.63(2) . ?
Si2 O21 1.589(14) . ?
Si2 O22 1.55(2) . ?
Si2 O23 1.624(17) . ?
Si2 O24 1.64(2) . ?
Si3 O41 1.593(11) . ?
Si3 O42 1.664(17) . ?
Si3 O43 1.59(3) . ?
Si3 O44 1.60(2) . ?
Si4 O61 1.613(14) . ?
Si4 O62A 1.637(16) . ?
Si4 O62B 1.632(18) . ?
Si4 O63A 1.628(16) . ?
Si4 O63B 1.635(17) . ?
Si4 O64 1.65(2) . ?
Si5 O81 1.633(11) . ?
Si5 O82 1.644(17) . ?
Si5 O83 1.649(14) . ?
Si5 O84 1.623(17) . ?
Si6 O101 1.597(14) . ?
Si6 O102 1.636(15) . ?
Si6 O103 1.64(2) . ?
Si6 O104 1.618(17) . ?
O2 C2 1.33(4) . ?
O2A C1A 1.51(2) . ?
O2B C1B 1.51(2) . ?
O3A C5A 1.51(2) . ?
O3B C5B 1.51(2) . ?
O4 C9 1.44(3) . ?
O22 C21 1.41(5) . ?
O23 C25 1.40(3) . ?
O24 C29 1.31(3) . ?
O42 C41 1.41(3) . ?
O43 C45 1.13(4) . ?
O44 C49 1.43(3) . ?
O62A C61A 1.51(2) . ?
O62B C61B 1.51(2) . ?
O63A C65A 1.51(2) . ?
O63B C65B 1.51(2) . ?
O64 C69 1.38(3) . ?
O82 C81 1.42(3) . ?
O83 C85 1.43(2) . ?
O84 C89 1.41(3) . ?
O102 C101 1.45(3) . ?
O103 C105 1.38(3) . ?
O104 C109 1.45(3) . ?
N2 C2 1.17(4) . ?
C1A C2A 1.537(13) . ?
C1A C3A 1.537(13) . ?
C1A C4A 1.536(13) . ?
C1B C2B 1.537(13) . ?
C1B C3B 1.537(13) . ?
C1B C4B 1.536(13) . ?
C2A H2AA 0.9800 . ?
C2A H2AB 0.9800 . ?
C2A H2AC 0.9800 . ?
C2B H2BA 0.9800 . ?
C2B H2BB 0.9800 . ?
C2B H2BC 0.9800 . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A H3AC 0.9800 . ?
C3B H3BA 0.9800 . ?
C3B H3BB 0.9800 . ?
C3B H3BC 0.9800 . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
C4B H4BA 0.9800 . ?
C4B H4BB 0.9800 . ?
C4B H4BC 0.9800 . ?
C5A C6A 1.546(13) . ?
C5A C7A 1.543(13) . ?
C5A C8A 1.538(13) . ?
C5B C6B 1.536(13) . ?
C5B C7B 1.538(13) . ?
C5B C8B 1.535(13) . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C6B H6BA 0.9800 . ?
C6B H6BB 0.9800 . ?
C6B H6BC 0.9800 . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C7B H7BA 0.9800 . ?
C7B H7BB 0.9800 . ?
C7B H7BC 0.9800 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 0.9800 . ?
C9 C10 1.538(13) . ?
C9 C11 1.537(13) . ?
C9 C12 1.542(13) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C21 C22 1.537(13) . ?
C21 C23 1.539(13) . ?
C21 C24 1.535(13) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.539(13) . ?
C25 C27 1.542(13) . ?
C25 C28 1.532(13) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.527(13) . ?
C29 C31 1.534(13) . ?
C29 C32 1.544(13) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C41 C42 1.532(13) . ?
C41 C43 1.542(13) . ?
C41 C44 1.528(13) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.536(13) . ?
C45 C47 1.538(13) . ?
C45 C48 1.536(13) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.536(13) . ?
C49 C51 1.537(13) . ?
C49 C52 1.539(13) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C61A C62A 1.543(13) . ?
C61A C63A 1.541(13) . ?
C61A C64A 1.540(13) . ?
C61B C62B 1.536(13) . ?
C61B C63B 1.541(13) . ?
C61B C64B 1.538(13) . ?
C62A H62A 0.9800 . ?
C62A H62B 0.9800 . ?
C62A H62C 0.9800 . ?
C62B H62D 0.9800 . ?
C62B H62E 0.9800 . ?
C62B H62F 0.9800 . ?
C63A H63A 0.9800 . ?
C63A H63B 0.9800 . ?
C63A H63C 0.9800 . ?
C63B H63D 0.9800 . ?
C63B H63E 0.9800 . ?
C63B H63F 0.9800 . ?
C64A H64A 0.9800 . ?
C64A H64B 0.9800 . ?
C64A H64C 0.9800 . ?
C64B H64D 0.9800 . ?
C64B H64E 0.9800 . ?
C64B H64F 0.9800 . ?
C65A C66 1.538(13) . ?
C65A C67A 1.536(13) . ?
C65A C68A 1.545(13) . ?
C65B C66B 1.540(13) . ?
C65B C67B 1.538(13) . ?
C65B C68B 1.539(13) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C66B H66D 0.9800 . ?
C66B H66E 0.9800 . ?
C66B H66F 0.9800 . ?
C67A H67A 0.9800 . ?
C67A H67B 0.9800 . ?
C67A H67C 0.9800 . ?
C67B H67D 0.9800 . ?
C67B H67E 0.9800 . ?
C67B H67F 0.9800 . ?
C68A H68A 0.9800 . ?
C68A H68B 0.9800 . ?
C68A H68C 0.9800 . ?
C68B H68D 0.9800 . ?
C68B H68E 0.9800 . ?
C68B H68F 0.9800 . ?
C69 C70 1.541(13) . ?
C69 C71 1.539(13) . ?
C69 C72 1.534(13) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C81 C82 1.535(12) . ?
C81 C83 1.539(13) . ?
C81 C84 1.537(12) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 C86 1.533(13) . ?
C85 C87 1.524(12) . ?
C85 C88 1.523(13) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 C90 1.531(13) . ?
C89 C91 1.536(13) . ?
C89 C92 1.533(13) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C101 C102 1.530(12) . ?
C101 C103 1.538(13) . ?
C101 C104 1.539(13) . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C102 H10F 0.9800 . ?
C103 H10G 0.9800 . ?
C103 H10H 0.9800 . ?
C103 H10I 0.9800 . ?
C104 H10J 0.9800 . ?
C104 H10K 0.9800 . ?
C104 H10L 0.9800 . ?
C105 C106 1.533(13) . ?
C105 C107 1.540(13) . ?
C105 C108 1.532(13) . ?
C106 H10M 0.9800 . ?
C106 H10N 0.9800 . ?
C106 H10O 0.9800 . ?
C107 H10P 0.9800 . ?
C107 H10Q 0.9800 . ?
C107 H10R 0.9800 . ?
C108 H10S 0.9800 . ?
C108 H10T 0.9800 . ?
C108 H10U 0.9800 . ?
C109 C110 1.539(13) . ?
C109 C111 1.542(13) . ?
C109 C112 1.527(13) . ?
C110 H11D 0.9800 . ?
C110 H11E 0.9800 . ?
C110 H11F 0.9800 . ?
C111 H11G 0.9800 . ?
C111 H11H 0.9800 . ?
C111 H11I 0.9800 . ?
C112 H11J 0.9800 . ?
C112 H11K 0.9800 . ?
C112 H11L 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
U2 U1 K1 177.10(7) . . ?
O1 U1 U2 125.0(3) . . ?
O1 U1 K1 54.6(4) . . ?
O1 U1 N2 174.4(5) . . ?
O1A U1 U2 40.3(4) . . ?
O1A U1 K1 142.2(4) . . ?
O1A U1 O1 104.8(6) . . ?
O1A U1 O21 100.0(5) . . ?
O1A U1 O41 164.3(5) . . ?
O1A U1 N1 74.3(5) . . ?
O1A U1 N2 70.3(6) . . ?
O21 U1 U2 128.9(3) . . ?
O21 U1 K1 53.8(3) . . ?
O21 U1 O1 89.1(5) . . ?
O21 U1 N2 94.3(6) . . ?
O41 U1 U2 125.7(3) . . ?
O41 U1 K1 52.1(3) . . ?
O41 U1 O1 89.7(5) . . ?
O41 U1 O21 85.8(5) . . ?
O41 U1 N2 94.9(5) . . ?
N1 U1 U2 38.9(3) . . ?
N1 U1 K1 138.2(3) . . ?
N1 U1 O1 106.9(5) . . ?
N1 U1 O21 163.8(5) . . ?
N1 U1 O41 96.1(5) . . ?
N1 U1 N2 69.5(6) . . ?
N2 U1 U2 49.5(4) . . ?
N2 U1 K1 131.0(4) . . ?
U1 U2 K2 176.51(8) . . ?
O1A U2 U1 39.1(3) . . ?
O1A U2 K2 138.7(3) . . ?
O1A U2 O61 107.5(6) . . ?
O1A U2 O81 96.0(5) . . ?
O1A U2 O101 163.1(5) . . ?
O1A U2 N2 69.6(6) . . ?
O61 U2 U1 123.8(3) . . ?
O61 U2 K2 52.9(4) . . ?
O61 U2 O101 89.2(5) . . ?
O61 U2 N2 172.7(5) . . ?
O81 U2 U1 127.4(3) . . ?
O81 U2 K2 53.0(3) . . ?
O81 U2 O61 88.6(5) . . ?
O81 U2 O101 87.0(5) . . ?
O81 U2 N2 98.3(5) . . ?
O101 U2 U1 128.2(3) . . ?
O101 U2 K2 54.6(3) . . ?
O101 U2 N2 93.5(5) . . ?
N1 U2 U1 40.8(4) . . ?
N1 U2 K2 139.0(5) . . ?
N1 U2 O1A 74.9(6) . . ?
N1 U2 O61 102.1(6) . . ?
N1 U2 O81 167.6(6) . . ?
N1 U2 O101 99.3(5) . . ?
N1 U2 N2 70.8(6) . . ?
N2 U2 U1 49.7(4) . . ?
N2 U2 K2 133.7(4) . . ?
Si1 K1 U1 65.89(14) . . ?
Si1 K1 Si2 104.2(2) . . ?
Si1 K1 Si3 100.7(2) . . ?
Si2 K1 U1 65.63(11) . . ?
Si2 K1 Si3 105.8(2) . . ?
Si3 K1 U1 63.97(11) . . ?
O1 K1 U1 38.3(2) . . ?
O1 K1 Si1 27.7(3) . . ?
O1 K1 Si2 88.1(3) . . ?
O1 K1 Si3 83.9(3) . . ?
O4 K1 U1 92.2(4) . . ?
O4 K1 Si1 27.7(4) . . ?
O4 K1 Si2 109.7(6) . . ?
O4 K1 Si3 122.6(5) . . ?
O4 K1 O1 54.6(5) . . ?
O4 K1 O21 103.6(6) . . ?
O4 K1 O41 116.5(5) . . ?
O4 K1 O42 118.5(8) . . ?
O21 K1 U1 37.9(3) . . ?
O21 K1 Si1 87.0(3) . . ?
O21 K1 Si2 27.7(3) . . ?
O21 K1 Si3 88.2(3) . . ?
O21 K1 O1 64.6(4) . . ?
O23 K1 U1 92.0(4) . . ?
O23 K1 Si1 124.7(5) . . ?
O23 K1 Si2 27.4(4) . . ?
O23 K1 Si3 114.2(6) . . ?
O23 K1 O1 114.5(5) . . ?
O23 K1 O4 118.2(8) . . ?
O23 K1 O21 54.6(4) . . ?
O23 K1 O41 102.6(6) . . ?
O23 K1 O42 123.0(8) . . ?
O41 K1 U1 37.3(2) . . ?
O41 K1 Si1 89.3(3) . . ?
O41 K1 Si2 85.0(3) . . ?
O41 K1 Si3 27.3(2) . . ?
O41 K1 O1 65.2(3) . . ?
O41 K1 O21 62.7(3) . . ?
O42 K1 U1 91.2(3) . . ?
O42 K1 Si1 108.2(5) . . ?
O42 K1 Si2 127.1(5) . . ?
O42 K1 Si3 28.1(3) . . ?
O42 K1 O1 102.2(5) . . ?
O42 K1 O21 115.3(5) . . ?
O42 K1 O41 55.3(4) . . ?
Si4 K2 U2 64.80(12) . . ?
Si4 K2 Si5 103.35(18) . . ?
Si4 K2 Si6 103.75(17) . . ?
Si5 K2 U2 64.58(10) . . ?
Si5 K2 Si6 102.11(16) . . ?
Si6 K2 U2 64.73(11) . . ?
O61 K2 U2 36.8(3) . . ?
O61 K2 Si4 28.1(3) . . ?
O61 K2 Si5 84.4(3) . . ?
O61 K2 Si6 87.9(3) . . ?
O61 K2 O81 63.1(4) . . ?
O61 K2 O101 63.4(4) . . ?
O64 K2 U2 91.2(4) . . ?
O64 K2 Si4 28.1(4) . . ?
O64 K2 Si5 126.4(5) . . ?
O64 K2 Si6 109.3(6) . . ?
O64 K2 O61 55.5(5) . . ?
O64 K2 O81 116.1(5) . . ?
O64 K2 O83 126.1(7) . . ?
O64 K2 O101 101.6(6) . . ?
O64 K2 O102 116.0(7) . . ?
O81 K2 U2 36.6(2) . . ?
O81 K2 Si4 88.3(3) . . ?
O81 K2 Si5 28.2(2) . . ?
O81 K2 Si6 82.8(3) . . ?
O81 K2 O101 61.8(3) . . ?
O83 K2 U2 91.9(3) . . ?
O83 K2 Si4 114.5(5) . . ?
O83 K2 Si5 27.6(3) . . ?
O83 K2 Si6 120.3(4) . . ?
O83 K2 O61 105.0(5) . . ?
O83 K2 O81 55.8(4) . . ?
O83 K2 O101 112.7(4) . . ?
O101 K2 U2 37.5(2) . . ?
O101 K2 Si4 85.2(3) . . ?
O101 K2 Si5 87.2(3) . . ?
O101 K2 Si6 27.4(3) . . ?
O102 K2 U2 91.2(3) . . ?
O102 K2 Si4 122.7(4) . . ?
O102 K2 Si5 111.8(4) . . ?
O102 K2 Si6 27.0(3) . . ?
O102 K2 O61 113.4(4) . . ?
O102 K2 O81 102.0(5) . . ?
O102 K2 O83 117.7(6) . . ?
O102 K2 O101 54.2(4) . . ?
O1 Si1 K1 59.3(5) . . ?
O1 Si1 O2A 117.5(13) . . ?
O1 Si1 O2B 110.9(17) . . ?
O1 Si1 O3A 110.5(12) . . ?
O1 Si1 O3B 117.2(17) . . ?
O1 Si1 O4 106.5(10) . . ?
O2A Si1 K1 136.7(12) . . ?
O2A Si1 O3A 102.5(14) . . ?
O2B Si1 K1 92.0(15) . . ?
O3A Si1 K1 119.3(11) . . ?
O3B Si1 K1 164.5(13) . . ?
O3B Si1 O2B 103.0(15) . . ?
O4 Si1 K1 49.2(8) . . ?
O4 Si1 O2A 124.2(15) . . ?
O4 Si1 O2B 87.7(18) . . ?
O4 Si1 O3A 91.8(15) . . ?
O4 Si1 O3B 127(2) . . ?
O21 Si2 K1 58.0(4) . . ?
O21 Si2 O23 104.6(8) . . ?
O21 Si2 O24 111.6(11) . . ?
O22 Si2 K1 128.7(12) . . ?
O22 Si2 O21 117.8(12) . . ?
O22 Si2 O23 117.0(13) . . ?
O22 Si2 O24 102.2(15) . . ?
O23 Si2 K1 47.9(7) . . ?
O23 Si2 O24 102.7(12) . . ?
O24 Si2 K1 127.8(10) . . ?
O41 Si3 K1 54.7(5) . . ?
O41 Si3 O42 103.4(8) . . ?
O41 Si3 O44 117.0(11) . . ?
O42 Si3 K1 48.8(6) . . ?
O43 Si3 K1 125.2(10) . . ?
O43 Si3 O41 115.5(11) . . ?
O43 Si3 O42 109.8(12) . . ?
O43 Si3 O44 104.7(14) . . ?
O44 Si3 K1 128.4(10) . . ?
O44 Si3 O42 106.0(11) . . ?
O61 Si4 K2 57.1(5) . . ?
O61 Si4 O62A 111.4(12) . . ?
O61 Si4 O62B 127(3) . . ?
O61 Si4 O63A 117.5(11) . . ?
O61 Si4 O63B 98(2) . . ?
O61 Si4 O64 103.8(9) . . ?
O62A Si4 K2 127.7(9) . . ?
O62A Si4 O64 101.8(13) . . ?
O62B Si4 K2 169(2) . . ?
O62B Si4 O63B 105.7(14) . . ?
O62B Si4 O64 124(3) . . ?
O63A Si4 K2 124.8(8) . . ?
O63A Si4 O62A 106.0(11) . . ?
O63A Si4 O64 115.3(14) . . ?
O63B Si4 K2 82.8(15) . . ?
O63B Si4 O64 88(2) . . ?
O64 Si4 K2 48.3(7) . . ?
O81 Si5 K2 56.5(5) . . ?
O81 Si5 O82 112.8(8) . . ?
O81 Si5 O83 104.3(7) . . ?
O82 Si5 K2 123.3(6) . . ?
O82 Si5 O83 105.4(9) . . ?
O83 Si5 K2 47.8(5) . . ?
O84 Si5 K2 128.6(7) . . ?
O84 Si5 O81 115.4(8) . . ?
O84 Si5 O82 106.9(9) . . ?
O84 Si5 O83 111.7(9) . . ?
O101 Si6 K2 57.8(4) . . ?
O101 Si6 O102 104.2(8) . . ?
O101 Si6 O103 113.1(9) . . ?
O101 Si6 O104 113.2(9) . . ?
O102 Si6 K2 46.7(6) . . ?
O102 Si6 O103 107.2(10) . . ?
O103 Si6 K2 127.9(8) . . ?
O104 Si6 K2 124.5(8) . . ?
O104 Si6 O102 112.5(10) . . ?
O104 Si6 O103 106.6(12) . . ?
U1 O1 K1 87.2(5) . . ?
Si1 O1 U1 177.7(9) . . ?
Si1 O1 K1 93.1(6) . . ?
U1 O1A U2 100.6(5) . . ?
C1A O2A Si1 125(3) . . ?
C1B O2B Si1 129(3) . . ?
C5A O3A Si1 123(2) . . ?
C5B O3B Si1 113(3) . . ?
Si1 O4 K1 103.1(9) . . ?
C9 O4 K1 124.3(16) . . ?
C9 O4 Si1 132(2) . . ?
U1 O21 K1 88.3(4) . . ?
Si2 O21 U1 176.6(9) . . ?
Si2 O21 K1 94.3(5) . . ?
C21 O22 Si2 135(2) . . ?
Si2 O23 K1 104.7(9) . . ?
C25 O23 K1 124.5(13) . . ?
C25 O23 Si2 130.2(16) . . ?
C29 O24 Si2 135(2) . . ?
U1 O41 K1 90.5(4) . . ?
Si3 O41 U1 162.3(8) . . ?
Si3 O41 K1 98.0(6) . . ?
Si3 O42 K1 103.1(7) . . ?
C41 O42 K1 123.8(13) . . ?
C41 O42 Si3 131.9(15) . . ?
C45 O43 Si3 133(2) . . ?
C49 O44 Si3 133.1(19) . . ?
U2 O61 K2 90.2(5) . . ?
Si4 O61 U2 171.7(8) . . ?
Si4 O61 K2 94.8(6) . . ?
C61A O62A Si4 125.6(19) . . ?
C61B O62B Si4 114(3) . . ?
C65A O63A Si4 127.6(17) . . ?
C65B O63B Si4 131(4) . . ?
Si4 O64 K2 103.6(8) . . ?
C69 O64 K2 118.8(15) . . ?
C69 O64 Si4 135.7(17) . . ?
U2 O81 K2 90.3(4) . . ?
Si5 O81 U2 168.9(9) . . ?
Si5 O81 K2 95.3(5) . . ?
C81 O82 Si5 130.3(13) . . ?
Si5 O83 K2 104.5(6) . . ?
C85 O83 K2 124.2(10) . . ?
C85 O83 Si5 131.2(12) . . ?
C89 O84 Si5 132.7(14) . . ?
U2 O101 K2 88.0(4) . . ?
Si6 O101 U2 173.0(8) . . ?
Si6 O101 K2 94.8(5) . . ?
Si6 O102 K2 106.4(7) . . ?
C101 O102 K2 123.3(11) . . ?
C101 O102 Si6 130.1(14) . . ?
C105 O103 Si6 133.4(17) . . ?
C109 O104 Si6 133.3(16) . . ?
U2 N1 U1 100.3(6) . . ?
U2 N2 U1 80.8(5) . . ?
C2 N2 U1 136(2) . . ?
C2 N2 U2 143(2) . . ?
O2A C1A C2A 117(3) . . ?
O2A C1A C3A 91(3) . . ?
O2A C1A C4A 102(3) . . ?
C3A C1A C2A 114.4(16) . . ?
C4A C1A C2A 114.4(16) . . ?
C4A C1A C3A 114.6(16) . . ?
O2B C1B C2B 112(4) . . ?
O2B C1B C3B 100(4) . . ?
O2B C1B C4B 99(4) . . ?
C2B C1B C3B 114.5(18) . . ?
C4B C1B C2B 114.2(18) . . ?
C4B C1B C3B 114.8(18) . . ?
N2 C2 O2 175(4) . . ?
C1A C2A H2AA 109.5 . . ?
C1A C2A H2AB 109.5 . . ?
C1A C2A H2AC 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
C1B C2B H2BA 109.5 . . ?
C1B C2B H2BB 109.5 . . ?
C1B C2B H2BC 109.5 . . ?
H2BA C2B H2BB 109.5 . . ?
H2BA C2B H2BC 109.5 . . ?
H2BB C2B H2BC 109.5 . . ?
C1A C3A H3AA 109.5 . . ?
C1A C3A H3AB 109.5 . . ?
C1A C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
C1B C3B H3BA 109.5 . . ?
C1B C3B H3BB 109.5 . . ?
C1B C3B H3BC 109.5 . . ?
H3BA C3B H3BB 109.5 . . ?
H3BA C3B H3BC 109.5 . . ?
H3BB C3B H3BC 109.5 . . ?
C1A C4A H4AA 109.5 . . ?
C1A C4A H4AB 109.5 . . ?
C1A C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C1B C4B H4BA 109.5 . . ?
C1B C4B H4BB 109.5 . . ?
C1B C4B H4BC 109.5 . . ?
H4BA C4B H4BB 109.5 . . ?
H4BA C4B H4BC 109.5 . . ?
H4BB C4B H4BC 109.5 . . ?
O3A C5A C6A 98(3) . . ?
O3A C5A C7A 147(3) . . ?
O3A C5A C8A 96(3) . . ?
C7A C5A C6A 102.9(19) . . ?
C8A C5A C6A 103.5(19) . . ?
C8A C5A C7A 104.1(19) . . ?
O3B C5B C6B 146(4) . . ?
O3B C5B C7B 85(4) . . ?
O3B C5B C8B 104(4) . . ?
C6B C5B C7B 104(2) . . ?
C8B C5B C6B 105(2) . . ?
C8B C5B C7B 105(2) . . ?
C5A C6A H6AA 109.5 . . ?
C5A C6A H6AB 109.5 . . ?
C5A C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C5B C6B H6BA 109.5 . . ?
C5B C6B H6BB 109.5 . . ?
C5B C6B H6BC 109.5 . . ?
H6BA C6B H6BB 109.5 . . ?
H6BA C6B H6BC 109.5 . . ?
H6BB C6B H6BC 109.5 . . ?
C5A C7A H7AA 109.5 . . ?
C5A C7A H7AB 109.5 . . ?
C5A C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C5B C7B H7BA 109.5 . . ?
C5B C7B H7BB 109.5 . . ?
C5B C7B H7BC 109.5 . . ?
H7BA C7B H7BB 109.5 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 109.5 . . ?
C5A C8A H8AA 109.5 . . ?
C5A C8A H8AB 109.5 . . ?
C5A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C5B C8B H8BA 109.5 . . ?
C5B C8B H8BB 109.5 . . ?
C5B C8B H8BC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
O4 C9 C10 115(2) . . ?
O4 C9 C11 106(2) . . ?
O4 C9 C12 102(2) . . ?
C10 C9 C12 111.0(16) . . ?
C11 C9 C10 111.5(16) . . ?
C11 C9 C12 111.1(16) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O22 C21 C22 101(3) . . ?
O22 C21 C23 115(3) . . ?
O22 C21 C24 108(3) . . ?
C22 C21 C23 110(2) . . ?
C24 C21 C22 112(2) . . ?
C24 C21 C23 111(2) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O23 C25 C26 108(2) . . ?
O23 C25 C27 117(2) . . ?
O23 C25 C28 107(2) . . ?
C26 C25 C27 107.5(15) . . ?
C28 C25 C26 108.5(16) . . ?
C28 C25 C27 108.5(16) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O24 C29 C30 109(2) . . ?
O24 C29 C31 110(3) . . ?
O24 C29 C32 116(2) . . ?
C30 C29 C31 95(3) . . ?
C30 C29 C32 113(3) . . ?
C31 C29 C32 111(3) . . ?
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 . . ?
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 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O42 C41 C42 111(2) . . ?
O42 C41 C43 104.6(18) . . ?
O42 C41 C44 111(2) . . ?
C42 C41 C43 109.2(15) . . ?
C44 C41 C42 110.5(15) . . ?
C44 C41 C43 110.6(14) . . ?
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 . . ?
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 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O43 C45 C46 130(3) . . ?
O43 C45 C47 116(3) . . ?
O43 C45 C48 114(3) . . ?
C46 C45 C47 97(2) . . ?
C48 C45 C46 97(2) . . ?
C48 C45 C47 97(2) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O44 C49 C50 111(2) . . ?
O44 C49 C51 111(2) . . ?
O44 C49 C52 103(2) . . ?
C50 C49 C51 111.0(16) . . ?
C50 C49 C52 110.4(16) . . ?
C51 C49 C52 110.3(16) . . ?
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 . . ?
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 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O62A C61A C62A 104(3) . . ?
O62A C61A C63A 115(2) . . ?
O62A C61A C64A 106(2) . . ?
C63A C61A C62A 110.4(14) . . ?
C64A C61A C62A 110.5(14) . . ?
C64A C61A C63A 110.4(14) . . ?
O62B C61B C62B 132(6) . . ?
O62B C61B C63B 113(5) . . ?
O62B C61B C64B 71(4) . . ?
C62B C61B C63B 110.7(17) . . ?
C62B C61B C64B 111.0(17) . . ?
C64B C61B C63B 110.7(17) . . ?
C61A C62A H62A 109.5 . . ?
C61A C62A H62B 109.5 . . ?
C61A C62A H62C 109.5 . . ?
H62A C62A H62B 109.5 . . ?
H62A C62A H62C 109.5 . . ?
H62B C62A H62C 109.5 . . ?
C61B C62B H62D 109.5 . . ?
C61B C62B H62E 109.5 . . ?
C61B C62B H62F 109.5 . . ?
H62D C62B H62E 109.5 . . ?
H62D C62B H62F 109.5 . . ?
H62E C62B H62F 109.5 . . ?
C61A C63A H63A 109.5 . . ?
C61A C63A H63B 109.5 . . ?
C61A C63A H63C 109.5 . . ?
H63A C63A H63B 109.5 . . ?
H63A C63A H63C 109.5 . . ?
H63B C63A H63C 109.5 . . ?
C61B C63B H63D 109.5 . . ?
C61B C63B H63E 109.5 . . ?
C61B C63B H63F 109.5 . . ?
H63D C63B H63E 109.5 . . ?
H63D C63B H63F 109.5 . . ?
H63E C63B H63F 109.5 . . ?
C61A C64A H64A 109.5 . . ?
C61A C64A H64B 109.5 . . ?
C61A C64A H64C 109.5 . . ?
H64A C64A H64B 109.5 . . ?
H64A C64A H64C 109.5 . . ?
H64B C64A H64C 109.5 . . ?
C61B C64B H64D 109.5 . . ?
C61B C64B H64E 109.5 . . ?
C61B C64B H64F 109.5 . . ?
H64D C64B H64E 109.5 . . ?
H64D C64B H64F 109.5 . . ?
H64E C64B H64F 109.5 . . ?
O63A C65A C66 112(3) . . ?
O63A C65A C67A 106(2) . . ?
O63A C65A C68A 98(3) . . ?
C66 C65A C68A 113.0(13) . . ?
C67A C65A C66 113.6(13) . . ?
C67A C65A C68A 113.1(13) . . ?
O63B C65B C66B 60(5) . . ?
O63B C65B C67B 124(5) . . ?
O63B C65B C68B 120(5) . . ?
C67B C65B C66B 113.3(16) . . ?
C67B C65B C68B 113.5(16) . . ?
C68B C65B C66B 113.3(16) . . ?
C65A C66 H66A 109.5 . . ?
C65A C66 H66B 109.5 . . ?
C65A C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65B C66B H66D 109.5 . . ?
C65B C66B H66E 109.5 . . ?
C65B C66B H66F 109.5 . . ?
H66D C66B H66E 109.5 . . ?
H66D C66B H66F 109.5 . . ?
H66E C66B H66F 109.5 . . ?
C65A C67A H67A 109.5 . . ?
C65A C67A H67B 109.5 . . ?
C65A C67A H67C 109.5 . . ?
H67A C67A H67B 109.5 . . ?
H67A C67A H67C 109.5 . . ?
H67B C67A H67C 109.5 . . ?
C65B C67B H67D 109.5 . . ?
C65B C67B H67E 109.5 . . ?
C65B C67B H67F 109.5 . . ?
H67D C67B H67E 109.5 . . ?
H67D C67B H67F 109.5 . . ?
H67E C67B H67F 109.5 . . ?
C65A C68A H68A 109.5 . . ?
C65A C68A H68B 109.5 . . ?
C65A C68A H68C 109.5 . . ?
H68A C68A H68B 109.5 . . ?
H68A C68A H68C 109.5 . . ?
H68B C68A H68C 109.5 . . ?
C65B C68B H68D 109.5 . . ?
C65B C68B H68E 109.5 . . ?
C65B C68B H68F 109.5 . . ?
H68D C68B H68E 109.5 . . ?
H68D C68B H68F 109.5 . . ?
H68E C68B H68F 109.5 . . ?
O64 C69 C70 105(2) . . ?
O64 C69 C71 113(2) . . ?
O64 C69 C72 114(2) . . ?
C71 C69 C70 107.8(18) . . ?
C72 C69 C70 108.2(17) . . ?
C72 C69 C71 108.9(17) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
O82 C81 C82 108.7(18) . . ?
O82 C81 C83 104.9(19) . . ?
O82 C81 C84 114.6(17) . . ?
C82 C81 C83 111(2) . . ?
C82 C81 C84 109.4(19) . . ?
C84 C81 C83 109(2) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C81 C84 H84A 109.5 . . ?
C81 C84 H84B 109.5 . . ?
C81 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
O83 C85 C86 108.7(17) . . ?
O83 C85 C87 113.6(16) . . ?
O83 C85 C88 107.7(18) . . ?
C87 C85 C86 108.9(14) . . ?
C88 C85 C86 108.5(14) . . ?
C88 C85 C87 109.4(14) . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C85 C87 H87A 109.5 . . ?
C85 C87 H87B 109.5 . . ?
C85 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C85 C88 H88A 109.5 . . ?
C85 C88 H88B 109.5 . . ?
C85 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
O84 C89 C90 109(2) . . ?
O84 C89 C91 111(2) . . ?
O84 C89 C92 109(2) . . ?
C90 C89 C91 110(2) . . ?
C90 C89 C92 107(2) . . ?
C92 C89 C91 112(2) . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C89 C91 H91A 109.5 . . ?
C89 C91 H91B 109.5 . . ?
C89 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C89 C92 H92A 109.5 . . ?
C89 C92 H92B 109.5 . . ?
C89 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
O102 C101 C102 104.4(16) . . ?
O102 C101 C103 108.6(17) . . ?
O102 C101 C104 110.8(18) . . ?
C102 C101 C103 111.1(14) . . ?
C102 C101 C104 110.6(14) . . ?
C103 C101 C104 111.1(14) . . ?
C101 C102 H10D 109.5 . . ?
C101 C102 H10E 109.5 . . ?
C101 C102 H10F 109.5 . . ?
H10D C102 H10E 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
C101 C103 H10G 109.5 . . ?
C101 C103 H10H 109.5 . . ?
C101 C103 H10I 109.5 . . ?
H10G C103 H10H 109.5 . . ?
H10G C103 H10I 109.5 . . ?
H10H C103 H10I 109.5 . . ?
C101 C104 H10J 109.5 . . ?
C101 C104 H10K 109.5 . . ?
C101 C104 H10L 109.5 . . ?
H10J C104 H10K 109.5 . . ?
H10J C104 H10L 109.5 . . ?
H10K C104 H10L 109.5 . . ?
O103 C105 C106 107(2) . . ?
O103 C105 C107 115(2) . . ?
O103 C105 C108 112(2) . . ?
C106 C105 C107 107.2(15) . . ?
C108 C105 C106 108.0(15) . . ?
C108 C105 C107 107.3(15) . . ?
C105 C106 H10M 109.5 . . ?
C105 C106 H10N 109.5 . . ?
C105 C106 H10O 109.5 . . ?
H10M C106 H10N 109.5 . . ?
H10M C106 H10O 109.5 . . ?
H10N C106 H10O 109.5 . . ?
C105 C107 H10P 109.5 . . ?
C105 C107 H10Q 109.5 . . ?
C105 C107 H10R 109.5 . . ?
H10P C107 H10Q 109.5 . . ?
H10P C107 H10R 109.5 . . ?
H10Q C107 H10R 109.5 . . ?
C105 C108 H10S 109.5 . . ?
C105 C108 H10T 109.5 . . ?
C105 C108 H10U 109.5 . . ?
H10S C108 H10T 109.5 . . ?
H10S C108 H10U 109.5 . . ?
H10T C108 H10U 109.5 . . ?
O104 C109 C110 110(2) . . ?
O104 C109 C111 109(2) . . ?
O104 C109 C112 107(2) . . ?
C110 C109 C111 108.5(16) . . ?
C112 C109 C110 111.7(17) . . ?
C112 C109 C111 110.8(16) . . ?
C109 C110 H11D 109.5 . . ?
C109 C110 H11E 109.5 . . ?
C109 C110 H11F 109.5 . . ?
H11D C110 H11E 109.5 . . ?
H11D C110 H11F 109.5 . . ?
H11E C110 H11F 109.5 . . ?
C109 C111 H11G 109.5 . . ?
C109 C111 H11H 109.5 . . ?
C109 C111 H11I 109.5 . . ?
H11G C111 H11H 109.5 . . ?
H11G C111 H11I 109.5 . . ?
H11H C111 H11I 109.5 . . ?
C109 C112 H11J 109.5 . . ?
C109 C112 H11K 109.5 . . ?
C109 C112 H11L 109.5 . . ?
H11J C112 H11K 109.5 . . ?
H11J C112 H11L 109.5 . . ?
H11K C112 H11L 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
K1 Si1 O2A C1A -11(4) . . . . ?
K1 Si1 O2B C1B -129(4) . . . . ?
K1 Si1 O3A C5A 146(2) . . . . ?
K1 Si1 O3B C5B 15(9) . . . . ?
K1 Si1 O4 C9 -169(3) . . . . ?
K1 Si2 O22 C21 -22(4) . . . . ?
K1 Si2 O23 C25 -171(3) . . . . ?
K1 Si2 O24 C29 146(3) . . . . ?
K1 Si3 O41 U1 -118(3) . . . . ?
K1 Si3 O42 C41 167(3) . . . . ?
K1 Si3 O43 C45 -17(3) . . . . ?
K1 Si3 O44 C49 144(2) . . . . ?
K1 O4 C9 C10 -160.0(16) . . . . ?
K1 O4 C9 C11 77(2) . . . . ?
K1 O4 C9 C12 -40(2) . . . . ?
K1 O23 C25 C26 -21(3) . . . . ?
K1 O23 C25 C27 -142.9(17) . . . . ?
K1 O23 C25 C28 95(2) . . . . ?
K1 O42 C41 C42 83.0(19) . . . . ?
K1 O42 C41 C43 -35(2) . . . . ?
K1 O42 C41 C44 -153.8(15) . . . . ?
K2 Si4 O62A C61A 137.5(19) . . . . ?
K2 Si4 O62B C61B 45(16) . . . . ?
K2 Si4 O63A C65A -32(3) . . . . ?
K2 Si4 O63B C65B -160(6) . . . . ?
K2 Si4 O64 C69 -163(4) . . . . ?
K2 Si5 O81 U2 -120(4) . . . . ?
K2 Si5 O82 C81 139.3(15) . . . . ?
K2 Si5 O83 C85 177(3) . . . . ?
K2 Si5 O84 C89 -30(2) . . . . ?
K2 Si6 O102 C101 175(2) . . . . ?
K2 Si6 O103 C105 165.4(18) . . . . ?
K2 Si6 O104 C109 -19(2) . . . . ?
K2 O64 C69 C70 84(2) . . . . ?
K2 O64 C69 C71 -33(3) . . . . ?
K2 O64 C69 C72 -157.8(16) . . . . ?
K2 O83 C85 C86 -33(2) . . . . ?
K2 O83 C85 C87 -154.7(14) . . . . ?
K2 O83 C85 C88 84.0(18) . . . . ?
K2 O102 C101 C102 -25.9(18) . . . . ?
K2 O102 C101 C103 92.7(15) . . . . ?
K2 O102 C101 C104 -145.0(13) . . . . ?
Si1 O2A C1A C2A -41(4) . . . . ?
Si1 O2A C1A C3A -160(3) . . . . ?
Si1 O2A C1A C4A 85(3) . . . . ?
Si1 O2B C1B C2B 58(5) . . . . ?
Si1 O2B C1B C3B -64(4) . . . . ?
Si1 O2B C1B C4B 179(4) . . . . ?
Si1 O3A C5A C6A -80(3) . . . . ?
Si1 O3A C5A C7A 49(6) . . . . ?
Si1 O3A C5A C8A 176(2) . . . . ?
Si1 O3B C5B C6B 35(8) . . . . ?
Si1 O3B C5B C7B 144(4) . . . . ?
Si1 O3B C5B C8B -113(4) . . . . ?
Si1 O4 C9 C10 7(3) . . . . ?
Si1 O4 C9 C11 -116(2) . . . . ?
Si1 O4 C9 C12 128(2) . . . . ?
Si2 O22 C21 C22 -89(3) . . . . ?
Si2 O22 C21 C23 29(4) . . . . ?
Si2 O22 C21 C24 154(2) . . . . ?
Si2 O23 C25 C26 148(2) . . . . ?
Si2 O23 C25 C27 26(4) . . . . ?
Si2 O23 C25 C28 -95(3) . . . . ?
Si2 O24 C29 C30 95(3) . . . . ?
Si2 O24 C29 C31 -161(3) . . . . ?
Si2 O24 C29 C32 -34(5) . . . . ?
Si3 O42 C41 C42 -82(3) . . . . ?
Si3 O42 C41 C43 161(2) . . . . ?
Si3 O42 C41 C44 41(3) . . . . ?
Si3 O43 C45 C46 14(5) . . . . ?
Si3 O43 C45 C47 139(2) . . . . ?
Si3 O43 C45 C48 -109(3) . . . . ?
Si3 O44 C49 C50 -139(3) . . . . ?
Si3 O44 C49 C51 -15(3) . . . . ?
Si3 O44 C49 C52 103(3) . . . . ?
Si4 O62A C61A C62A 115(2) . . . . ?
Si4 O62A C61A C63A -6(3) . . . . ?
Si4 O62A C61A C64A -128(2) . . . . ?
Si4 O62B C61B C62B -89(7) . . . . ?
Si4 O62B C61B C63B 65(6) . . . . ?
Si4 O62B C61B C64B 170(6) . . . . ?
Si4 O63A C65A C66 36(3) . . . . ?
Si4 O63A C65A C67A 160(2) . . . . ?
Si4 O63A C65A C68A -83(3) . . . . ?
Si4 O63B C65B C66B 168(8) . . . . ?
Si4 O63B C65B C67B -93(7) . . . . ?
Si4 O63B C65B C68B 67(7) . . . . ?
Si4 O64 C69 C70 -115(3) . . . . ?
Si4 O64 C69 C71 128(3) . . . . ?
Si4 O64 C69 C72 3(4) . . . . ?
Si5 O82 C81 C82 115(2) . . . . ?
Si5 O82 C81 C83 -126.8(19) . . . . ?
Si5 O82 C81 C84 -8(3) . . . . ?
Si5 O83 C85 C86 150.4(18) . . . . ?
Si5 O83 C85 C87 29(3) . . . . ?
Si5 O83 C85 C88 -92(2) . . . . ?
Si5 O84 C89 C90 151(2) . . . . ?
Si5 O84 C89 C91 31(3) . . . . ?
Si5 O84 C89 C92 -93(2) . . . . ?
Si6 O102 C101 C102 159.9(16) . . . . ?
Si6 O102 C101 C103 -81(2) . . . . ?
Si6 O102 C101 C104 41(2) . . . . ?
Si6 O103 C105 C106 -168.0(19) . . . . ?
Si6 O103 C105 C107 73(3) . . . . ?
Si6 O103 C105 C108 -50(3) . . . . ?
Si6 O104 C109 C110 27(3) . . . . ?
Si6 O104 C109 C111 -91(2) . . . . ?
Si6 O104 C109 C112 148.8(18) . . . . ?
O1 Si1 O2A C1A 63(3) . . . . ?
O1 Si1 O2B C1B -72(4) . . . . ?
O1 Si1 O3A C5A 80(3) . . . . ?
O1 Si1 O3B C5B -58(4) . . . . ?
O1 Si1 O4 K1 -16.4(12) . . . . ?
O1 Si1 O4 C9 174(2) . . . . ?
O2A Si1 O1 K1 -130.2(14) . . . . ?
O2A Si1 O3A C5A -46(3) . . . . ?
O2A Si1 O4 K1 125.2(15) . . . . ?
O2A Si1 O4 C9 -44(3) . . . . ?
O2B Si1 O1 K1 -79.5(17) . . . . ?
O2B Si1 O3B C5B -179(4) . . . . ?
O2B Si1 O4 K1 94.7(16) . . . . ?
O2B Si1 O4 C9 -75(3) . . . . ?
O3A Si1 O1 K1 112.7(13) . . . . ?
O3A Si1 O2A C1A -176(3) . . . . ?
O3A Si1 O4 K1 -128.4(13) . . . . ?
O3A Si1 O4 C9 62(3) . . . . ?
O3B Si1 O1 K1 162.7(17) . . . . ?
O3B Si1 O2B C1B 54(5) . . . . ?
O3B Si1 O4 K1 -160.8(15) . . . . ?
O3B Si1 O4 C9 30(3) . . . . ?
O4 Si1 O1 K1 14.4(11) . . . . ?
O4 Si1 O2A C1A -75(3) . . . . ?
O4 Si1 O2B C1B -178(4) . . . . ?
O4 Si1 O3A C5A -172(3) . . . . ?
O4 Si1 O3B C5B 84(4) . . . . ?
O21 Si2 O22 C21 48(3) . . . . ?
O21 Si2 O23 K1 -13.3(13) . . . . ?
O21 Si2 O23 C25 176(3) . . . . ?
O21 Si2 O24 C29 81(3) . . . . ?
O22 Si2 O21 K1 -120.3(13) . . . . ?
O22 Si2 O23 K1 119.0(14) . . . . ?
O22 Si2 O23 C25 -52(3) . . . . ?
O22 Si2 O24 C29 -46(3) . . . . ?
O23 Si2 O21 K1 11.6(12) . . . . ?
O23 Si2 O22 C21 -78(3) . . . . ?
O23 Si2 O24 C29 -168(3) . . . . ?
O24 Si2 O21 K1 121.9(10) . . . . ?
O24 Si2 O22 C21 170(3) . . . . ?
O24 Si2 O23 K1 -130.0(12) . . . . ?
O24 Si2 O23 C25 59(3) . . . . ?
O41 Si3 O42 K1 -3.9(11) . . . . ?
O41 Si3 O42 C41 163(2) . . . . ?
O41 Si3 O43 C45 47(3) . . . . ?
O41 Si3 O44 C49 79(3) . . . . ?
O42 Si3 O41 U1 -115(3) . . . . ?
O42 Si3 O41 K1 3.6(10) . . . . ?
O42 Si3 O43 C45 -70(3) . . . . ?
O42 Si3 O44 C49 -167(3) . . . . ?
O43 Si3 O41 U1 125(3) . . . . ?
O43 Si3 O41 K1 -116.4(10) . . . . ?
O43 Si3 O42 K1 119.9(12) . . . . ?
O43 Si3 O42 C41 -73(3) . . . . ?
O43 Si3 O44 C49 -51(3) . . . . ?
O44 Si3 O41 U1 1(3) . . . . ?
O44 Si3 O41 K1 119.6(11) . . . . ?
O44 Si3 O42 K1 -127.5(12) . . . . ?
O44 Si3 O42 C41 40(3) . . . . ?
O44 Si3 O43 C45 177(3) . . . . ?
O61 Si4 O62A C61A 73(2) . . . . ?
O61 Si4 O62B C61B -61(6) . . . . ?
O61 Si4 O63A C65A 35(3) . . . . ?
O61 Si4 O63B C65B -105(6) . . . . ?
O61 Si4 O64 K2 -14.8(12) . . . . ?
O61 Si4 O64 C69 -178(3) . . . . ?
O62A Si4 O61 K2 122.0(11) . . . . ?
O62A Si4 O63A C65A 160(2) . . . . ?
O62A Si4 O64 K2 -130.6(12) . . . . ?
O62A Si4 O64 C69 66(3) . . . . ?
O62B Si4 O61 K2 168(2) . . . . ?
O62B Si4 O63B C65B 27(7) . . . . ?
O62B Si4 O64 K2 -170.1(18) . . . . ?
O62B Si4 O64 C69 27(4) . . . . ?
O63A Si4 O61 K2 -115.5(11) . . . . ?
O63A Si4 O62A C61A -56(3) . . . . ?
O63A Si4 O64 K2 115.2(11) . . . . ?
O63A Si4 O64 C69 -48(3) . . . . ?
O63B Si4 O61 K2 -76.3(19) . . . . ?
O63B Si4 O62B C61B -174(5) . . . . ?
O63B Si4 O64 K2 82(2) . . . . ?
O63B Si4 O64 C69 -81(3) . . . . ?
O64 Si4 O61 K2 13.1(11) . . . . ?
O64 Si4 O62A C61A -177(2) . . . . ?
O64 Si4 O62B C61B 88(6) . . . . ?
O64 Si4 O63A C65A -88(3) . . . . ?
O64 Si4 O63B C65B 151(6) . . . . ?
O81 Si5 O82 C81 75.5(18) . . . . ?
O81 Si5 O83 K2 -2.2(10) . . . . ?
O81 Si5 O83 C85 175(2) . . . . ?
O81 Si5 O84 C89 36(2) . . . . ?
O82 Si5 O81 U2 -4(5) . . . . ?
O82 Si5 O81 K2 115.8(7) . . . . ?
O82 Si5 O83 K2 -121.2(8) . . . . ?
O82 Si5 O83 C85 56(2) . . . . ?
O82 Si5 O84 C89 162.5(19) . . . . ?
O83 Si5 O81 U2 -118(4) . . . . ?
O83 Si5 O81 K2 2.0(9) . . . . ?
O83 Si5 O82 C81 -171.4(16) . . . . ?
O83 Si5 O84 C89 -83(2) . . . . ?
O84 Si5 O81 U2 119(4) . . . . ?
O84 Si5 O81 K2 -120.9(8) . . . . ?
O84 Si5 O82 C81 -52.3(19) . . . . ?
O84 Si5 O83 K2 123.0(8) . . . . ?
O84 Si5 O83 C85 -60(2) . . . . ?
O101 Si6 O102 K2 -6.2(10) . . . . ?
O101 Si6 O102 C101 168.8(17) . . . . ?
O101 Si6 O103 C105 99(2) . . . . ?
O101 Si6 O104 C109 46(2) . . . . ?
O102 Si6 O101 K2 5.3(8) . . . . ?
O102 Si6 O103 C105 -147(2) . . . . ?
O102 Si6 O104 C109 -71(2) . . . . ?
O103 Si6 O101 K2 121.4(9) . . . . ?
O103 Si6 O102 K2 -126.3(10) . . . . ?
O103 Si6 O102 C101 49(2) . . . . ?
O103 Si6 O104 C109 171.4(19) . . . . ?
O104 Si6 O101 K2 -117.3(9) . . . . ?
O104 Si6 O102 K2 116.9(10) . . . . ?
O104 Si6 O102 C101 -68(2) . . . . ?
O104 Si6 O103 C105 -26(2) . . . . ?

_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 0.313 0.040 0.734 318.0 51.1 'C7 H8'
2 -0.313 0.540 0.266 318.0 48.9 'C7 H8'
3 0.278 0.655 0.674 9.9 0.0 ?
4 0.722 0.155 0.326 9.9 0.0 ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 6.511
_oxdiff_exptl_absorpt_empirical_full_min 0.227
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.518(11)
2 0.482(11)

####################################################################### 
# 
# 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_lb528bis
_database_code_depnum_ccdc_archive 'CCDC 1883483'
_audit_update_record             
;
2018-12-06 deposited with the CCDC.
2019-02-11 downloaded from the CCDC.
;
_audit_creation_date             2018-11-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3

# start Validation Reply Form
_vrf_PLAT342_lb528bis            
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.04556 Ang.  
RESPONSE: The quality of this crystal was poor, however, it represents the
          best possible data after multiple recrystallization attempts.
;
# end Validation Reply Form
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C73 H162 K2 N2 O24 S2 Si6 U2, 1[C7H8]'
_chemical_formula_sum            'C73 H162 K2 N2 O24 S2 Si6 U2'
_chemical_formula_weight         2238.96
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C73 H162 N2 O24 Si6 S2 K2 U2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 '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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   13.9065(4)
_cell_length_b                   18.2338(7)
_cell_length_c                   22.1810(9)
_cell_angle_alpha                90
_cell_angle_beta                 92.450(4)
_cell_angle_gamma                90
_cell_volume                     5619.3(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9727
_cell_measurement_temperature    139.99(10)
_cell_measurement_theta_max      74.1360
_cell_measurement_theta_min      3.9810
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    10.139
_exptl_absorpt_correction_T_max  0.743
_exptl_absorpt_correction_T_min  0.480
_exptl_absorpt_correction_type   Gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
 Numerical absorption correction based on Gaussian integration over
 a multifaceted crystal model/Empirical absorption correction using
 spherical harmonics as implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2288
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
8 5 1 0.0668
0 -10 -8 0.0162
-1 10 8 0.0289
9 0 0 0.0667
1 5 -13 0.0171
-9 1 -3 0.0475
-1 -6 13 0.0354
-7 -6 -3 0.0434
0 -11 5 0.0311

_exptl_crystal_size_max          0.124
_exptl_crystal_size_mid          0.059
_exptl_crystal_size_min          0.045
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
7.9371 5.4195 1.3285 0.1509 0.4238 0.8931
0.4538 -9.7996 -8.0675 -0.3328 -0.9419 0.0464
-0.5154 9.7886 8.0822 0.3327 0.9415 -0.0533
9.0245 0.1920 -0.3878 -0.1496 0.0725 0.9861
1.3696 5.4757 -12.6556 0.8593 -0.4088 0.3075
-8.7206 1.1952 -2.8185 0.3682 -0.1765 -0.9128
-0.7924 -5.5035 12.7235 -0.8753 0.4165 -0.2456
-6.9924 -5.9951 -3.0057 -0.1392 -0.5372 -0.7795
0.0048 -10.9984 5.0016 -0.9412 -0.2836 -0.1313

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0881
_diffrn_reflns_av_unetI/netI     0.1419
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            38004
_diffrn_reflns_point_group_measured_fraction_full 0.920
_diffrn_reflns_point_group_measured_fraction_max 0.864
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.836
_diffrn_reflns_theta_min         3.139
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      139.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2817
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -70.00 -11.00   1.00   10.00    --  -39.91 125.00 -30.00   59
  2  ω   -114.00 -32.00   1.00   10.00    --  -39.91 -38.00-180.00   82
  3  ω   -108.00   0.00   1.00   10.00    --  -39.91 -19.00-120.00  108
  4  ω     36.00  91.00   1.00   10.00    --   39.91-125.00 -30.00   55
  5  ω     26.00  81.00   1.00   10.00    --   39.91  77.00  60.00   55
  6  ω      4.00  77.00   1.00   10.00    --   39.91 -99.00 150.00   73
  7  ω     97.00 124.00   1.00   40.00    --  108.90  77.00 150.00   27
  8  ω     62.00 114.00   1.00   40.00    --  108.90-118.00  83.00   52
  9  ω     48.00 140.00   1.00   40.00    --  108.90 -77.00-120.00   92
 10  ω     33.00 137.00   1.00   40.00    --  108.90 -30.00-150.00  104
 11  ω     59.00 117.00   1.00   40.00    --  108.90-125.00 -90.00   58
 12  ω     43.00 133.00   1.00   40.00    --  108.90 -45.00   0.00   90
 13  ω     93.00 118.00   1.00   40.00    --  108.90-125.00   0.00   25
 14  ω     66.00 126.00   1.00   40.00    --  108.90 -45.00 120.00   60
 15  ω     91.00 118.00   1.00   40.00    --  108.90-125.00-180.00   27
 16  ω    143.00 178.00   1.00   40.00    --  108.90  77.00 150.00   35
 17  ω     96.00 147.00   1.00   40.00    --  108.90 125.00 -90.00   51
 18  ω     22.00 171.00   1.00   40.00    --  108.90   0.00 -60.00  149
 19  ω     70.00 141.00   1.00   40.00    --  108.90 -77.00  60.00   71
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0197704000
_diffrn_orient_matrix_UB_12      0.0668800000
_diffrn_orient_matrix_UB_13      -0.0410982000
_diffrn_orient_matrix_UB_21      0.0093314000
_diffrn_orient_matrix_UB_22      0.0509660000
_diffrn_orient_matrix_UB_23      0.0553630000
_diffrn_orient_matrix_UB_31      0.1087069000
_diffrn_orient_matrix_UB_32      0.0078266000
_diffrn_orient_matrix_UB_33      -0.0091477000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.753
_reflns_Friedel_fraction_full    0.836
_reflns_Friedel_fraction_max     0.767
_reflns_number_gt                13621
_reflns_number_total             20460
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT 2018/2 (Sheldrick, 2015)'
_refine_diff_density_max         3.583
_refine_diff_density_min         -4.163
_refine_diff_density_rms         0.209
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.267(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1014
_refine_ls_number_reflns         20460
_refine_ls_number_restraints     1736
_refine_ls_R_factor_all          0.1313
_refine_ls_R_factor_gt           0.0772
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1113P)²+12.1338P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1898
_refine_ls_wR_factor_ref         0.2164
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.733(12)
 0.267(12)
2. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C21-C22 = C21-C24 = C21-C23 = C3-C1 = C4-C1 = C2-C1 = C27-C25 = C26-C25 = C25-
 C28 = C10-C9 = C12-C9 = C11-C9 = C42-C41 = C41-C44 = C41-C43 = C50-C49 = C49-
 C51 = C52-C49 = C5-C8 = C5-C6 = C5-C7 = C32-C29 = C30-C29 = C31-C29 = C45-C46 =
  C45-C48 = C45-C47 = C63-C61 = C64-C61 = C62-C61 = C85-C86 = C87-C85 = C85-C88
 = C69-C70 = C72-C69 = C69-C71 = C91-C89 = C92-C89 = C90-C89 = C83-C81 = C81-
 C82 = C84-C81 = C105-C107 = C105-C106 = C105-C108 = C104-C101 = C103-C101 =
 C102-C101 = C109-C112 = C109-C110 = C111-C109 = C67-C65 = C65-C66 = C65-C68
 1.54 with sigma of 0.01
 U1-N2B \\sim U1-N2A \\sim U2-N2B \\sim U2-N2A
 with sigma of 0.02
 C42-C44 \\sim C44-C43 \\sim C43-C42
 with sigma of 0.02
 C86-C87 \\sim C87-C88 \\sim C88-C86
 with sigma of 0.02
 C111-C112 \\sim C112-C110 \\sim C110-C111
 with sigma of 0.02
 C103-C102 \\sim C102-C104 \\sim C104-C103
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
S1 \\sim S2A \\sim S2B \\sim O1 \\sim O2 \\sim O3 \\sim O4 \\sim O21 \\sim O22
\\sim O23 \\sim O24 \\sim O41 \\sim O42 \\sim O43 \\sim O44 \\sim O61 \\sim O62
\\sim O63 \\sim O64 \\sim O81 \\sim O82 \\sim O83 \\sim O84 \\sim O101 \\sim
O102 \\sim O103 \\sim O104 \\sim N1 \\sim N2A \\sim N2B \\sim C1 \\sim C1A
\\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9 \\sim
C10 \\sim C11 \\sim C12 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25 \\sim
C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C41 \\sim
C42 \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49 \\sim
C50 \\sim C51 \\sim C52 \\sim C61 \\sim C62 \\sim C63 \\sim C64 \\sim C65 \\sim
C66 \\sim C67 \\sim C68 \\sim C69 \\sim C70 \\sim C71 \\sim C72 \\sim C81 \\sim
C82 \\sim C83 \\sim C84 \\sim C85 \\sim C86 \\sim C87 \\sim C88 \\sim C89 \\sim
C90 \\sim C91 \\sim C92 \\sim C101 \\sim C102 \\sim C103 \\sim C104 \\sim C105
\\sim C106 \\sim C107 \\sim C108 \\sim C109 \\sim C110 \\sim C111 \\sim C112:
within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(S2B)=Sof(N2B)=1-FVAR(1)
 Sof(S2A)=Sof(N2A)=FVAR(1)
 Fixed X: U1(0.2528) U2(0.296639)
 Fixed Y: U1(0.42244) U2(0.2953)
 Fixed Z: U1(0.807509) U2(0.69015)
7.a Me refined with riding coordinates:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C7(H7A,
 H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,
 H12B,H12C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C),
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C30(H30A,H30B,
 H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C42(H42A,H42B,H42C), C43(H43A,
 H43B,H43C), C44(H44A,H44B,H44C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C),
 C48(H48A,H48B,H48C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C52(H52A,H52B,
 H52C), C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C66(H66A,
 H66B,H66C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C), C70(H70A,H70B,H70C),
 C71(H71A,H71B,H71C), C72(H72A,H72B,H72C), C82(H82A,H82B,H82C), C83(H83A,H83B,
 H83C), C84(H84A,H84B,H84C), C86(H86A,H86B,H86C), C87(H87A,H87B,H87C), C88(H88A,
 H88B,H88C), C90(H90A,H90B,H90C), C91(H91A,H91B,H91C), C92(H92A,H92B,H92C),
 C102(H10D,H10E,H10F), C103(H10G,H10H,H10I), C104(H10J,H10K,H10L), C106(H10M,
 H10N,H10O), C107(H10P,H10Q,H10R), C108(H10S,H10T,H10U), C110(H11D,H11E,H11F),
 C111(H11G,H11H,H11I), C112(H11J,H11K,H11L)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
U1 U 0.252800 0.422440 0.807509 0.0392(2) Uani 1 1 d D U . . .
U2 U 0.296639 0.295300 0.690150 0.0435(2) Uani 1 1 d D U . . .
K1 K 0.1938(3) 0.5512(3) 0.9231(2) 0.0390(11) Uani 1 1 d . U . . .
K2 K 0.3552(4) 0.1666(3) 0.5732(2) 0.0512(13) Uani 1 1 d . U . . .
S1 S 0.4537(8) 0.5366(7) 0.6490(6) 0.113(3) Uani 1 1 d . U . . .
S2A S 0.3499(11) 0.2967(8) 0.8079(5) 0.088(4) Uani 0.673(15) 1 d . U P A 1
S2B S 0.137(2) 0.3603(16) 0.7233(12) 0.087(5) Uani 0.327(15) 1 d . U P A 2
Si1 Si 0.4342(4) 0.5012(4) 0.9205(3) 0.0466(15) Uani 1 1 d . U . . .
Si2 Si 0.1324(5) 0.6050(4) 0.7814(3) 0.0507(16) Uani 1 1 d . U . . .
Si3 Si 0.0834(4) 0.3826(4) 0.9328(3) 0.0462(15) Uani 1 1 d . U . . .
Si4 Si 0.5491(5) 0.2597(4) 0.6428(3) 0.0496(15) Uani 1 1 d . U . . .
Si5 Si 0.2025(6) 0.3071(5) 0.5279(3) 0.0628(19) Uani 1 1 d . U . . .
Si6 Si 0.2243(5) 0.0950(4) 0.6881(3) 0.0493(16) Uani 1 1 d . U . . .
O1 O 0.3558(10) 0.4740(8) 0.8703(7) 0.045(3) Uani 1 1 d . U . . .
O2 O 0.5197(13) 0.5494(13) 0.8938(10) 0.080(5) Uani 1 1 d . U . . .
O3 O 0.4852(14) 0.4363(12) 0.9615(11) 0.083(5) Uani 1 1 d . U . . .
O4 O 0.3723(12) 0.5488(10) 0.9690(7) 0.054(3) Uani 1 1 d . U . . .
O21 O 0.1867(12) 0.5259(10) 0.7905(8) 0.053(4) Uani 1 1 d . U . . .
O22 O 0.117(3) 0.634(2) 0.7160(13) 0.148(9) Uani 1 1 d . U . . .
O23 O 0.1657(18) 0.6571(11) 0.8363(12) 0.093(5) Uani 1 1 d . U . . .
O24 O 0.0155(16) 0.5860(16) 0.8047(15) 0.118(6) Uani 1 1 d . U . . .
O41 O 0.1590(12) 0.4029(8) 0.8834(9) 0.057(4) Uani 1 1 d . U . . .
O42 O 0.0720(14) 0.4610(11) 0.9714(9) 0.075(4) Uani 1 1 d . U . . .
O43 O -0.0229(13) 0.3610(10) 0.9028(10) 0.070(4) Uani 1 1 d . U . . .
O44 O 0.1161(13) 0.3152(10) 0.9763(9) 0.066(4) Uani 1 1 d . U . . .
O61 O 0.4448(10) 0.2654(8) 0.6629(7) 0.045(4) Uani 1 1 d . U . . .
O62 O 0.6053(15) 0.3337(12) 0.6298(9) 0.076(4) Uani 1 1 d . U . . .
O63 O 0.6179(12) 0.2142(12) 0.6905(9) 0.068(4) Uani 1 1 d . U . . .
O64 O 0.5392(14) 0.2177(11) 0.5773(8) 0.068(4) Uani 1 1 d . U . . .
O81 O 0.2543(13) 0.3033(10) 0.5946(8) 0.061(4) Uani 1 1 d . U . . .
O82 O 0.0873(18) 0.307(2) 0.5259(13) 0.133(7) Uani 1 1 d . U . . .
O83 O 0.239(2) 0.3702(16) 0.4857(12) 0.127(7) Uani 1 1 d . U . . .
O84 O 0.2308(17) 0.2261(12) 0.4963(10) 0.087(4) Uani 1 1 d . U . . .
O101 O 0.2569(13) 0.1794(10) 0.6858(7) 0.053(4) Uani 1 1 d . U . . .
O102 O 0.1119(17) 0.0823(17) 0.6861(19) 0.146(9) Uani 1 1 d . U . . .
O103 O 0.2797(15) 0.0570(11) 0.6333(10) 0.077(4) Uani 1 1 d . U . . .
O104 O 0.267(2) 0.0550(14) 0.7475(11) 0.107(6) Uani 1 1 d . U . . .
N1 N 0.3481(19) 0.4307(16) 0.7114(12) 0.082(5) Uani 1 1 d . U . . .
N2A N 0.197(3) 0.336(2) 0.7518(16) 0.086(5) Uani 0.673(15) 1 d D U P A 1
N2B N 0.280(7) 0.311(2) 0.7840(16) 0.087(4) Uani 0.327(15) 1 d D U P A 2
C1 C 0.5226(19) 0.6054(17) 0.8464(14) 0.088(5) Uani 1 1 d D U . . .
C1A C 0.397(3) 0.474(2) 0.6821(17) 0.089(5) Uani 1 1 d . U . . .
C2 C 0.421(2) 0.634(2) 0.8314(19) 0.106(7) Uani 1 1 d D U . . .
H2A H 0.423238 0.671770 0.799703 0.158 Uiso 1 1 calc R . . . .
H2B H 0.379266 0.593914 0.817249 0.158 Uiso 1 1 calc R . . . .
H2C H 0.394470 0.656176 0.867608 0.158 Uiso 1 1 calc R . . . .
C3 C 0.563(3) 0.568(2) 0.7909(15) 0.100(7) Uani 1 1 d D U . . .
H3A H 0.565927 0.603431 0.757946 0.151 Uiso 1 1 calc R . . . .
H3B H 0.627342 0.548966 0.801076 0.151 Uiso 1 1 calc R . . . .
H3C H 0.520405 0.527183 0.778260 0.151 Uiso 1 1 calc R . . . .
C4 C 0.581(3) 0.667(2) 0.8777(17) 0.105(7) Uani 1 1 d D U . . .
H4A H 0.587601 0.708005 0.849600 0.157 Uiso 1 1 calc R . . . .
H4B H 0.547790 0.683760 0.913235 0.157 Uiso 1 1 calc R . . . .
H4C H 0.645015 0.648552 0.890170 0.157 Uiso 1 1 calc R . . . .
C5 C 0.566(2) 0.3881(16) 0.9544(13) 0.091(5) Uani 1 1 d D U . . .
C6 C 0.574(3) 0.370(2) 0.8872(14) 0.103(7) Uani 1 1 d D U . . .
H6A H 0.628475 0.337327 0.882009 0.155 Uiso 1 1 calc R . . . .
H6B H 0.514434 0.346256 0.871958 0.155 Uiso 1 1 calc R . . . .
H6C H 0.583397 0.415662 0.864632 0.155 Uiso 1 1 calc R . . . .
C7 C 0.655(2) 0.426(2) 0.9829(19) 0.108(7) Uani 1 1 d D U . . .
H7A H 0.711192 0.394181 0.978776 0.162 Uiso 1 1 calc R . . . .
H7B H 0.665409 0.472597 0.962457 0.162 Uiso 1 1 calc R . . . .
H7C H 0.645232 0.434837 1.025809 0.162 Uiso 1 1 calc R . . . .
C8 C 0.554(3) 0.3242(19) 0.9989(17) 0.105(7) Uani 1 1 d D U . . .
H8A H 0.607248 0.289742 0.995526 0.157 Uiso 1 1 calc R . . . .
H8B H 0.553296 0.343348 1.040140 0.157 Uiso 1 1 calc R . . . .
H8C H 0.492796 0.298805 0.989238 0.157 Uiso 1 1 calc R . . . .
C9 C 0.3978(15) 0.5766(11) 1.0260(10) 0.058(3) Uani 1 1 d D U . . .
C10 C 0.4963(17) 0.6143(16) 1.0255(13) 0.064(5) Uani 1 1 d D U . . .
H10A H 0.513198 0.633563 1.065859 0.097 Uiso 1 1 calc R . . . .
H10B H 0.545065 0.578739 1.014026 0.097 Uiso 1 1 calc R . . . .
H10C H 0.493653 0.654750 0.996399 0.097 Uiso 1 1 calc R . . . .
C11 C 0.397(2) 0.5185(14) 1.0761(11) 0.066(5) Uani 1 1 d D U . . .
H11A H 0.415235 0.541210 1.114910 0.099 Uiso 1 1 calc R . . . .
H11B H 0.331899 0.497812 1.077922 0.099 Uiso 1 1 calc R . . . .
H11C H 0.442421 0.479365 1.067360 0.099 Uiso 1 1 calc R . . . .
C12 C 0.3257(19) 0.6359(15) 1.0436(13) 0.066(5) Uani 1 1 d D U . . .
H12A H 0.344256 0.655152 1.083698 0.099 Uiso 1 1 calc R . . . .
H12B H 0.325809 0.675838 1.014046 0.099 Uiso 1 1 calc R . . . .
H12C H 0.261130 0.614538 1.044325 0.099 Uiso 1 1 calc R . . . .
C21 C 0.183(4) 0.651(2) 0.6695(19) 0.147(9) Uani 1 1 d D U . . .
C22 C 0.164(4) 0.580(2) 0.6327(19) 0.149(10) Uani 1 1 d D U . . .
H22A H 0.203599 0.580652 0.597213 0.223 Uiso 1 1 calc R . . . .
H22B H 0.180386 0.537582 0.657750 0.223 Uiso 1 1 calc R . . . .
H22C H 0.095795 0.578187 0.619653 0.223 Uiso 1 1 calc R . . . .
C23 C 0.285(3) 0.677(3) 0.688(2) 0.151(10) Uani 1 1 d D U . . .
H23A H 0.321080 0.686353 0.652133 0.226 Uiso 1 1 calc R . . . .
H23B H 0.280392 0.722673 0.711577 0.226 Uiso 1 1 calc R . . . .
H23C H 0.317530 0.639595 0.713055 0.226 Uiso 1 1 calc R . . . .
C24 C 0.137(4) 0.715(3) 0.634(2) 0.149(10) Uani 1 1 d D U . . .
H24A H 0.179048 0.729411 0.601705 0.224 Uiso 1 1 calc R . . . .
H24B H 0.074171 0.700667 0.617103 0.224 Uiso 1 1 calc R . . . .
H24C H 0.129900 0.756914 0.661597 0.224 Uiso 1 1 calc R . . . .
C25 C 0.143(2) 0.7274(16) 0.8554(15) 0.100(5) Uani 1 1 d D U . . .
C26 C 0.240(2) 0.7650(19) 0.870(2) 0.112(7) Uani 1 1 d D U . . .
H26A H 0.229094 0.815218 0.883787 0.168 Uiso 1 1 calc R . . . .
H26B H 0.275668 0.737564 0.901753 0.168 Uiso 1 1 calc R . . . .
H26C H 0.277949 0.766238 0.833640 0.168 Uiso 1 1 calc R . . . .
C27 C 0.075(3) 0.7714(18) 0.8132(17) 0.107(7) Uani 1 1 d D U . . .
H27A H 0.063464 0.819852 0.830800 0.160 Uiso 1 1 calc R . . . .
H27B H 0.103096 0.777200 0.773898 0.160 Uiso 1 1 calc R . . . .
H27C H 0.013118 0.745303 0.808111 0.160 Uiso 1 1 calc R . . . .
C28 C 0.098(3) 0.719(2) 0.9173(16) 0.109(7) Uani 1 1 d D U . . .
H28A H 0.080683 0.768054 0.932366 0.164 Uiso 1 1 calc R . . . .
H28B H 0.039571 0.689170 0.912898 0.164 Uiso 1 1 calc R . . . .
H28C H 0.143845 0.696065 0.945814 0.164 Uiso 1 1 calc R . . . .
C29 C -0.061(2) 0.5619(19) 0.7769(17) 0.117(6) Uani 1 1 d D U . . .
C30 C -0.130(2) 0.622(2) 0.753(2) 0.114(8) Uani 1 1 d D U . . .
H30A H -0.186742 0.599509 0.732723 0.172 Uiso 1 1 calc R . . . .
H30B H -0.150855 0.652078 0.786908 0.172 Uiso 1 1 calc R . . . .
H30C H -0.097200 0.653187 0.724510 0.172 Uiso 1 1 calc R . . . .
C31 C -0.115(3) 0.532(3) 0.8310(19) 0.126(8) Uani 1 1 d D U . . .
H31A H -0.176814 0.510987 0.816750 0.188 Uiso 1 1 calc R . . . .
H31B H -0.075955 0.493589 0.851228 0.188 Uiso 1 1 calc R . . . .
H31C H -0.126230 0.571688 0.859477 0.188 Uiso 1 1 calc R . . . .
C32 C -0.044(3) 0.500(2) 0.731(2) 0.116(8) Uani 1 1 d D U . . .
H32A H -0.105920 0.484940 0.712263 0.175 Uiso 1 1 calc R . . . .
H32B H -0.001841 0.518023 0.700365 0.175 Uiso 1 1 calc R . . . .
H32C H -0.014059 0.458273 0.752329 0.175 Uiso 1 1 calc R . . . .
C41 C 0.0097(18) 0.4747(13) 1.0177(12) 0.088(5) Uani 1 1 d D U . . .
C42 C 0.016(2) 0.5573(14) 1.0297(16) 0.108(7) Uani 1 1 d D U . . .
H42A H -0.027067 0.570131 1.062146 0.162 Uiso 1 1 calc R . . . .
H42B H 0.081962 0.570596 1.041803 0.162 Uiso 1 1 calc R . . . .
H42C H -0.004282 0.584075 0.992969 0.162 Uiso 1 1 calc R . . . .
C43 C -0.0957(18) 0.4555(19) 1.0031(16) 0.108(7) Uani 1 1 d D U . . .
H43A H -0.133899 0.466861 1.038042 0.161 Uiso 1 1 calc R . . . .
H43B H -0.119499 0.484253 0.968288 0.161 Uiso 1 1 calc R . . . .
H43C H -0.101175 0.403110 0.993765 0.161 Uiso 1 1 calc R . . . .
C44 C 0.038(2) 0.4369(19) 1.0777(13) 0.109(7) Uani 1 1 d D U . . .
H44A H -0.008594 0.449108 1.107812 0.164 Uiso 1 1 calc R . . . .
H44B H 0.039736 0.383660 1.071765 0.164 Uiso 1 1 calc R . . . .
H44C H 0.102348 0.453867 1.091785 0.164 Uiso 1 1 calc R . . . .
C45 C -0.0609(17) 0.2984(16) 0.8760(12) 0.077(4) Uani 1 1 d D U . . .
C46 C -0.139(2) 0.3199(19) 0.8285(16) 0.097(7) Uani 1 1 d D U . . .
H46A H -0.166015 0.275503 0.809432 0.145 Uiso 1 1 calc R . . . .
H46B H -0.190087 0.347007 0.847814 0.145 Uiso 1 1 calc R . . . .
H46C H -0.110771 0.350826 0.797716 0.145 Uiso 1 1 calc R . . . .
C47 C -0.111(2) 0.2570(18) 0.9264(15) 0.092(6) Uani 1 1 d D U . . .
H47A H -0.140053 0.211730 0.909956 0.138 Uiso 1 1 calc R . . . .
H47B H -0.064377 0.244984 0.959009 0.138 Uiso 1 1 calc R . . . .
H47C H -0.162128 0.288067 0.942173 0.138 Uiso 1 1 calc R . . . .
C48 C 0.018(2) 0.2485(18) 0.8526(17) 0.090(6) Uani 1 1 d D U . . .
H48A H -0.011048 0.204710 0.833992 0.135 Uiso 1 1 calc R . . . .
H48B H 0.054569 0.275060 0.822646 0.135 Uiso 1 1 calc R . . . .
H48C H 0.061944 0.233828 0.886368 0.135 Uiso 1 1 calc R . . . .
C49 C 0.2006(19) 0.2890(14) 1.0052(11) 0.073(4) Uani 1 1 d D U . . .
C50 C 0.264(2) 0.3560(16) 1.0208(16) 0.082(6) Uani 1 1 d D U . . .
H50A H 0.324561 0.339551 1.041167 0.124 Uiso 1 1 calc R . . . .
H50B H 0.279053 0.381988 0.983592 0.124 Uiso 1 1 calc R . . . .
H50C H 0.230452 0.389011 1.047446 0.124 Uiso 1 1 calc R . . . .
C51 C 0.172(2) 0.2522(19) 1.0640(13) 0.085(6) Uani 1 1 d D U . . .
H51A H 0.229766 0.233081 1.085561 0.128 Uiso 1 1 calc R . . . .
H51B H 0.140640 0.288149 1.089462 0.128 Uiso 1 1 calc R . . . .
H51C H 0.127506 0.211688 1.054656 0.128 Uiso 1 1 calc R . . . .
C52 C 0.255(2) 0.2429(19) 0.9600(15) 0.085(6) Uani 1 1 d D U . . .
H52A H 0.314929 0.224189 0.979686 0.127 Uiso 1 1 calc R . . . .
H52B H 0.215184 0.201684 0.946034 0.127 Uiso 1 1 calc R . . . .
H52C H 0.271249 0.273501 0.925471 0.127 Uiso 1 1 calc R . . . .
C61 C 0.6777(19) 0.3736(15) 0.6659(12) 0.080(4) Uani 1 1 d D U . . .
C62 C 0.701(3) 0.4437(16) 0.6310(15) 0.090(6) Uani 1 1 d D U . . .
H62A H 0.750023 0.472071 0.654065 0.136 Uiso 1 1 calc R . . . .
H62B H 0.725926 0.430444 0.591721 0.136 Uiso 1 1 calc R . . . .
H62C H 0.642760 0.473228 0.624914 0.136 Uiso 1 1 calc R . . . .
C63 C 0.640(2) 0.3891(19) 0.7283(12) 0.084(6) Uani 1 1 d D U . . .
H63A H 0.688526 0.415940 0.752601 0.127 Uiso 1 1 calc R . . . .
H63B H 0.580973 0.418581 0.723987 0.127 Uiso 1 1 calc R . . . .
H63C H 0.625419 0.342593 0.748167 0.127 Uiso 1 1 calc R . . . .
C64 C 0.775(2) 0.3333(18) 0.6739(16) 0.085(6) Uani 1 1 d D U . . .
H64A H 0.819629 0.363263 0.698554 0.128 Uiso 1 1 calc R . . . .
H64B H 0.764830 0.286159 0.693945 0.128 Uiso 1 1 calc R . . . .
H64C H 0.801100 0.324802 0.634252 0.128 Uiso 1 1 calc R . . . .
C65 C 0.6061(15) 0.1530(15) 0.7295(12) 0.073(4) Uani 1 1 d D U . . .
C66 C 0.573(2) 0.1815(19) 0.7904(12) 0.079(6) Uani 1 1 d D U . . .
H66A H 0.564635 0.140115 0.817795 0.118 Uiso 1 1 calc R . . . .
H66B H 0.621769 0.215046 0.807902 0.118 Uiso 1 1 calc R . . . .
H66C H 0.511879 0.207614 0.784217 0.118 Uiso 1 1 calc R . . . .
C67 C 0.7040(18) 0.1161(19) 0.7434(17) 0.088(6) Uani 1 1 d D U . . .
H67A H 0.695313 0.074071 0.770226 0.132 Uiso 1 1 calc R . . . .
H67B H 0.730921 0.099222 0.705755 0.132 Uiso 1 1 calc R . . . .
H67C H 0.748038 0.151427 0.763212 0.132 Uiso 1 1 calc R . . . .
C68 C 0.534(2) 0.0991(16) 0.6988(16) 0.079(6) Uani 1 1 d D U . . .
H68A H 0.525637 0.056702 0.725254 0.118 Uiso 1 1 calc R . . . .
H68B H 0.472296 0.123659 0.691274 0.118 Uiso 1 1 calc R . . . .
H68C H 0.559226 0.082519 0.660485 0.118 Uiso 1 1 calc R . . . .
C69 C 0.6077(18) 0.2049(13) 0.5336(11) 0.074(4) Uani 1 1 d D U . . .
C70 C 0.636(2) 0.2754(16) 0.5005(14) 0.086(6) Uani 1 1 d D U . . .
H70A H 0.683297 0.263831 0.470641 0.130 Uiso 1 1 calc R . . . .
H70B H 0.578252 0.296627 0.480044 0.130 Uiso 1 1 calc R . . . .
H70C H 0.663073 0.310793 0.529720 0.130 Uiso 1 1 calc R . . . .
C71 C 0.6984(19) 0.1673(18) 0.5600(13) 0.077(6) Uani 1 1 d D U . . .
H71A H 0.743821 0.159632 0.527957 0.116 Uiso 1 1 calc R . . . .
H71B H 0.728392 0.198383 0.591554 0.116 Uiso 1 1 calc R . . . .
H71C H 0.681182 0.119909 0.577266 0.116 Uiso 1 1 calc R . . . .
C72 C 0.564(2) 0.1510(18) 0.4869(14) 0.084(6) Uani 1 1 d D U . . .
H72A H 0.610079 0.141230 0.455863 0.125 Uiso 1 1 calc R . . . .
H72B H 0.547500 0.105011 0.506934 0.125 Uiso 1 1 calc R . . . .
H72C H 0.505099 0.172429 0.468001 0.125 Uiso 1 1 calc R . . . .
C81 C 0.008(3) 0.371(3) 0.5344(18) 0.140(8) Uani 1 1 d D U . . .
C82 C -0.076(3) 0.316(3) 0.526(2) 0.139(9) Uani 1 1 d D U . . .
H82A H -0.087854 0.306633 0.483072 0.209 Uiso 1 1 calc R . . . .
H82B H -0.058977 0.270514 0.547066 0.209 Uiso 1 1 calc R . . . .
H82C H -0.133458 0.337420 0.543079 0.209 Uiso 1 1 calc R . . . .
C83 C 0.037(3) 0.428(3) 0.487(2) 0.155(9) Uani 1 1 d D U . . .
H83A H 0.019870 0.410154 0.446708 0.232 Uiso 1 1 calc R . . . .
H83B H 0.002877 0.474364 0.494273 0.232 Uiso 1 1 calc R . . . .
H83C H 0.106606 0.436899 0.491108 0.232 Uiso 1 1 calc R . . . .
C84 C 0.028(3) 0.386(3) 0.6020(18) 0.150(9) Uani 1 1 d D U . . .
H84A H 0.081299 0.421228 0.607142 0.224 Uiso 1 1 calc R . . . .
H84B H -0.029985 0.407519 0.618973 0.224 Uiso 1 1 calc R . . . .
H84C H 0.044495 0.340613 0.622960 0.224 Uiso 1 1 calc R . . . .
C85 C 0.311(3) 0.410(2) 0.4767(13) 0.131(7) Uani 1 1 d D U . . .
C86 C 0.304(3) 0.475(2) 0.5210(16) 0.137(9) Uani 1 1 d D U . . .
H86A H 0.359020 0.507855 0.516117 0.205 Uiso 1 1 calc R . . . .
H86B H 0.244143 0.501476 0.512692 0.205 Uiso 1 1 calc R . . . .
H86C H 0.305864 0.456043 0.562470 0.205 Uiso 1 1 calc R . . . .
C87 C 0.319(3) 0.444(2) 0.4138(14) 0.138(9) Uani 1 1 d D U . . .
H87A H 0.377557 0.473378 0.412719 0.208 Uiso 1 1 calc R . . . .
H87B H 0.320996 0.404649 0.383667 0.208 Uiso 1 1 calc R . . . .
H87C H 0.262668 0.475165 0.404697 0.208 Uiso 1 1 calc R . . . .
C88 C 0.406(3) 0.371(2) 0.4924(18) 0.144(9) Uani 1 1 d D U . . .
H88A H 0.460183 0.403607 0.484730 0.215 Uiso 1 1 calc R . . . .
H88B H 0.408645 0.356651 0.535054 0.215 Uiso 1 1 calc R . . . .
H88C H 0.411013 0.326691 0.467318 0.215 Uiso 1 1 calc R . . . .
C89 C 0.196(2) 0.1959(15) 0.4387(14) 0.092(5) Uani 1 1 d D U . . .
C90 C 0.152(3) 0.2545(18) 0.3956(15) 0.100(7) Uani 1 1 d D U . . .
H90A H 0.130422 0.231233 0.357633 0.151 Uiso 1 1 calc R . . . .
H90B H 0.097529 0.277821 0.414320 0.151 Uiso 1 1 calc R . . . .
H90C H 0.200981 0.291692 0.387489 0.151 Uiso 1 1 calc R . . . .
C91 C 0.281(2) 0.153(2) 0.4146(16) 0.097(7) Uani 1 1 d D U . . .
H91A H 0.262027 0.131001 0.375507 0.145 Uiso 1 1 calc R . . . .
H91B H 0.335752 0.185880 0.409697 0.145 Uiso 1 1 calc R . . . .
H91C H 0.299811 0.113797 0.443193 0.145 Uiso 1 1 calc R . . . .
C92 C 0.119(3) 0.1378(19) 0.4510(17) 0.100(7) Uani 1 1 d D U . . .
H92A H 0.094859 0.116683 0.412632 0.150 Uiso 1 1 calc R . . . .
H92B H 0.147439 0.098917 0.476550 0.150 Uiso 1 1 calc R . . . .
H92C H 0.065897 0.160809 0.471526 0.150 Uiso 1 1 calc R . . . .
C101 C 0.028(3) 0.1013(18) 0.6616(19) 0.149(9) Uani 1 1 d D U . . .
C102 C 0.008(3) 0.173(2) 0.695(2) 0.159(10) Uani 1 1 d D U . . .
H10D H -0.053813 0.192974 0.680516 0.238 Uiso 1 1 calc R . . . .
H10E H 0.006332 0.162986 0.738506 0.238 Uiso 1 1 calc R . . . .
H10F H 0.059391 0.208310 0.687844 0.238 Uiso 1 1 calc R . . . .
C103 C 0.042(3) 0.114(2) 0.5940(19) 0.157(10) Uani 1 1 d D U . . .
H10G H -0.018920 0.128611 0.574105 0.235 Uiso 1 1 calc R . . . .
H10H H 0.089876 0.153360 0.589164 0.235 Uiso 1 1 calc R . . . .
H10I H 0.065606 0.068995 0.575683 0.235 Uiso 1 1 calc R . . . .
C104 C -0.049(3) 0.043(2) 0.671(2) 0.157(10) Uani 1 1 d D U . . .
H10J H -0.110257 0.058843 0.651834 0.235 Uiso 1 1 calc R . . . .
H10K H -0.029213 -0.003487 0.652258 0.235 Uiso 1 1 calc R . . . .
H10L H -0.056564 0.035064 0.714036 0.235 Uiso 1 1 calc R . . . .
C105 C 0.2856(19) -0.0182(15) 0.6173(12) 0.082(4) Uani 1 1 d D U . . .
C106 C 0.201(2) -0.0677(18) 0.6333(17) 0.095(6) Uani 1 1 d D U . . .
H10M H 0.213567 -0.117973 0.620073 0.142 Uiso 1 1 calc R . . . .
H10N H 0.193896 -0.067134 0.677053 0.142 Uiso 1 1 calc R . . . .
H10O H 0.141751 -0.049645 0.612951 0.142 Uiso 1 1 calc R . . . .
C107 C 0.285(3) -0.0200(17) 0.5481(12) 0.087(6) Uani 1 1 d D U . . .
H10P H 0.288707 -0.070892 0.534322 0.131 Uiso 1 1 calc R . . . .
H10Q H 0.225008 0.002224 0.531656 0.131 Uiso 1 1 calc R . . . .
H10R H 0.339964 0.007682 0.534098 0.131 Uiso 1 1 calc R . . . .
C108 C 0.382(2) -0.0507(17) 0.6394(17) 0.091(6) Uani 1 1 d D U . . .
H10S H 0.384160 -0.102591 0.627977 0.137 Uiso 1 1 calc R . . . .
H10T H 0.434205 -0.024171 0.621128 0.137 Uiso 1 1 calc R . . . .
H10U H 0.388216 -0.046420 0.683465 0.137 Uiso 1 1 calc R . . . .
C109 C 0.253(2) 0.0516(15) 0.8066(16) 0.111(6) Uani 1 1 d D U . . .
C110 C 0.184(3) 0.1076(19) 0.8328(19) 0.119(8) Uani 1 1 d D U . . .
H11D H 0.179901 0.099301 0.876281 0.178 Uiso 1 1 calc R . . . .
H11E H 0.208074 0.157330 0.825865 0.178 Uiso 1 1 calc R . . . .
H11F H 0.120109 0.102115 0.813056 0.178 Uiso 1 1 calc R . . . .
C111 C 0.348(2) 0.059(2) 0.8443(19) 0.127(8) Uani 1 1 d D U . . .
H11G H 0.334823 0.055747 0.887313 0.191 Uiso 1 1 calc R . . . .
H11H H 0.391367 0.018522 0.833923 0.191 Uiso 1 1 calc R . . . .
H11I H 0.378318 0.105684 0.835772 0.191 Uiso 1 1 calc R . . . .
C112 C 0.213(3) -0.0243(16) 0.8216(18) 0.117(8) Uani 1 1 d D U . . .
H11J H 0.201937 -0.027233 0.864952 0.175 Uiso 1 1 calc R . . . .
H11K H 0.151420 -0.031836 0.798869 0.175 Uiso 1 1 calc R . . . .
H11L H 0.258506 -0.062302 0.810622 0.175 Uiso 1 1 calc R . . . .


_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
U1 U2 3.55780(10) . ?
U1 K1 3.597(5) . ?
U1 S2A 2.661(13) . ?
U1 S2B 2.67(3) . ?
U1 O1 2.169(15) . ?
U1 O21 2.126(18) . ?
U1 O41 2.202(16) . ?
U1 N1 2.56(2) . ?
U1 N2A 2.13(3) . ?
U1 N2B 2.13(3) . ?
U2 K2 3.616(5) . ?
U2 S2A 2.685(12) . ?
U2 S2B 2.65(3) . ?
U2 O61 2.240(13) . ?
U2 O81 2.179(17) . ?
U2 O101 2.185(18) . ?
U2 N1 2.61(3) . ?
U2 N2A 2.12(3) . ?
U2 N2B 2.12(3) . ?
K1 Si1 3.469(8) . ?
K1 Si2 3.368(9) . ?
K1 Si3 3.447(8) . ?
K1 O1 2.942(15) . ?
K1 O4 2.643(17) . ?
K1 O21 2.975(19) . ?
K1 O23 2.74(2) . ?
K1 O41 2.879(16) . ?
K1 O42 2.623(19) . ?
K2 Si4 3.490(9) . ?
K2 Si5 3.449(10) . ?
K2 Si6 3.451(8) . ?
K2 O61 2.922(18) . ?
K2 O64 2.72(2) . ?
K2 O81 2.91(2) . ?
K2 O84 2.61(2) . ?
K2 O101 2.908(16) . ?
K2 O103 2.64(2) . ?
S1 C1A 1.59(4) . ?
Si1 O1 1.603(16) . ?
Si1 O2 1.61(2) . ?
Si1 O3 1.64(2) . ?
Si1 O4 1.653(17) . ?
Si2 O21 1.636(19) . ?
Si2 O22 1.55(3) . ?
Si2 O23 1.60(2) . ?
Si2 O24 1.76(3) . ?
Si3 O41 1.594(17) . ?
Si3 O42 1.68(2) . ?
Si3 O43 1.64(2) . ?
Si3 O44 1.62(2) . ?
Si4 O61 1.539(14) . ?
Si4 O62 1.59(2) . ?
Si4 O63 1.62(2) . ?
Si4 O64 1.643(19) . ?
Si5 O81 1.620(19) . ?
Si5 O82 1.60(3) . ?
Si5 O83 1.58(3) . ?
Si5 O84 1.69(2) . ?
Si6 O101 1.61(2) . ?
Si6 O102 1.58(2) . ?
Si6 O103 1.62(2) . ?
Si6 O104 1.60(2) . ?
O2 C1 1.47(4) . ?
O3 C5 1.44(3) . ?
O4 C9 1.40(3) . ?
O22 C21 1.44(5) . ?
O23 C25 1.39(4) . ?
O24 C29 1.29(4) . ?
O42 C41 1.39(3) . ?
O43 C45 1.38(3) . ?
O44 C49 1.40(3) . ?
O62 C61 1.45(3) . ?
O63 C65 1.43(3) . ?
O64 C69 1.41(3) . ?
O82 C81 1.62(5) . ?
O83 C85 1.27(4) . ?
O84 C89 1.45(4) . ?
O102 C101 1.31(5) . ?
O103 C105 1.42(3) . ?
O104 C109 1.34(4) . ?
N1 C1A 1.24(4) . ?
C1 C2 1.537(13) . ?
C1 C3 1.534(13) . ?
C1 C4 1.534(13) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.535(13) . ?
C5 C7 1.533(13) . ?
C5 C8 1.540(13) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.533(13) . ?
C9 C11 1.536(13) . ?
C9 C12 1.536(13) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C21 C22 1.535(14) . ?
C21 C23 1.537(14) . ?
C21 C24 1.534(13) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.536(13) . ?
C25 C27 1.534(13) . ?
C25 C28 1.542(13) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.535(13) . ?
C29 C31 1.539(14) . ?
C29 C32 1.539(13) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C41 C42 1.532(13) . ?
C41 C43 1.528(13) . ?
C41 C44 1.536(13) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.532(13) . ?
C45 C47 1.542(13) . ?
C45 C48 1.536(13) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.540(13) . ?
C49 C51 1.535(13) . ?
C49 C52 1.537(13) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C61 C62 1.537(13) . ?
C61 C63 1.527(13) . ?
C61 C64 1.538(13) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.535(13) . ?
C65 C67 1.537(13) . ?
C65 C68 1.539(13) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C70 1.539(13) . ?
C69 C71 1.530(13) . ?
C69 C72 1.537(13) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C81 C82 1.538(14) . ?
C81 C83 1.543(14) . ?
C81 C84 1.538(14) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 C86 1.539(14) . ?
C85 C87 1.534(13) . ?
C85 C88 1.536(14) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 C90 1.543(13) . ?
C89 C91 1.532(13) . ?
C89 C92 1.543(13) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C101 C102 1.532(14) . ?
C101 C103 1.539(14) . ?
C101 C104 1.535(14) . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C102 H10F 0.9800 . ?
C103 H10G 0.9800 . ?
C103 H10H 0.9800 . ?
C103 H10I 0.9800 . ?
C104 H10J 0.9800 . ?
C104 H10K 0.9800 . ?
C104 H10L 0.9800 . ?
C105 C106 1.536(13) . ?
C105 C107 1.535(13) . ?
C105 C108 1.523(13) . ?
C106 H10M 0.9800 . ?
C106 H10N 0.9800 . ?
C106 H10O 0.9800 . ?
C107 H10P 0.9800 . ?
C107 H10Q 0.9800 . ?
C107 H10R 0.9800 . ?
C108 H10S 0.9800 . ?
C108 H10T 0.9800 . ?
C108 H10U 0.9800 . ?
C109 C110 1.534(13) . ?
C109 C111 1.536(13) . ?
C109 C112 1.536(13) . ?
C110 H11D 0.9800 . ?
C110 H11E 0.9800 . ?
C110 H11F 0.9800 . ?
C111 H11G 0.9800 . ?
C111 H11H 0.9800 . ?
C111 H11I 0.9800 . ?
C112 H11J 0.9800 . ?
C112 H11K 0.9800 . ?
C112 H11L 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
U2 U1 K1 176.61(7) . . ?
S2A U1 U2 48.6(3) . . ?
S2A U1 K1 133.7(3) . . ?
S2B U1 U2 47.8(6) . . ?
S2B U1 K1 128.8(6) . . ?
O1 U1 U2 128.5(4) . . ?
O1 U1 K1 54.8(4) . . ?
O1 U1 S2A 92.9(5) . . ?
O1 U1 S2B 175.3(8) . . ?
O1 U1 O41 88.6(6) . . ?
O1 U1 N1 99.1(8) . . ?
O21 U1 U2 122.3(5) . . ?
O21 U1 K1 55.7(5) . . ?
O21 U1 S2A 168.9(6) . . ?
O21 U1 S2B 90.5(8) . . ?
O21 U1 O1 89.9(6) . . ?
O21 U1 O41 90.8(6) . . ?
O21 U1 N1 92.0(8) . . ?
O21 U1 N2A 114.3(14) . . ?
O21 U1 N2B 151.9(19) . . ?
O41 U1 U2 125.4(4) . . ?
O41 U1 K1 53.1(4) . . ?
O41 U1 S2A 100.1(5) . . ?
O41 U1 S2B 96.1(8) . . ?
O41 U1 N1 171.8(8) . . ?
N1 U1 U2 47.1(6) . . ?
N1 U1 K1 134.1(6) . . ?
N1 U1 S2A 76.9(7) . . ?
N1 U1 S2B 76.2(9) . . ?
N2A U1 U2 33.0(9) . . ?
N2A U1 K1 144.1(10) . . ?
N2A U1 S2A 62.2(12) . . ?
N2A U1 O1 155.1(12) . . ?
N2A U1 O41 96.4(11) . . ?
N2A U1 N1 75.4(12) . . ?
N2B U1 U2 33.2(11) . . ?
N2B U1 K1 147.5(12) . . ?
N2B U1 S2B 62(2) . . ?
N2B U1 O1 117(2) . . ?
N2B U1 O41 98.7(19) . . ?
N2B U1 N1 75.4(18) . . ?
U1 U2 K2 176.84(9) . . ?
S2A U2 U1 48.0(3) . . ?
S2A U2 K2 130.0(3) . . ?
S2B U2 U1 48.2(6) . . ?
S2B U2 K2 134.9(6) . . ?
O61 U2 U1 123.0(4) . . ?
O61 U2 K2 53.9(4) . . ?
O61 U2 S2A 92.7(5) . . ?
O61 U2 S2B 167.4(8) . . ?
O61 U2 N1 91.8(7) . . ?
O81 U2 U1 128.3(5) . . ?
O81 U2 K2 53.6(5) . . ?
O81 U2 S2A 175.6(6) . . ?
O81 U2 S2B 92.6(8) . . ?
O81 U2 O61 88.1(7) . . ?
O81 U2 O101 88.0(6) . . ?
O81 U2 N1 99.9(8) . . ?
O101 U2 U1 127.7(4) . . ?
O101 U2 K2 53.5(4) . . ?
O101 U2 S2A 96.3(5) . . ?
O101 U2 S2B 103.3(8) . . ?
O101 U2 O61 89.2(6) . . ?
O101 U2 N1 172.0(8) . . ?
N1 U2 U1 46.0(5) . . ?
N1 U2 K2 132.5(5) . . ?
N1 U2 S2A 75.7(7) . . ?
N1 U2 S2B 75.7(9) . . ?
N2A U2 U1 33.1(10) . . ?
N2A U2 K2 149.7(10) . . ?
N2A U2 S2A 61.9(12) . . ?
N2A U2 O61 153.1(12) . . ?
N2A U2 O81 116.6(13) . . ?
N2A U2 O101 101.3(12) . . ?
N2A U2 N1 74.5(12) . . ?
N2B U2 U1 33.4(11) . . ?
N2B U2 K2 145.9(11) . . ?
N2B U2 S2B 63(2) . . ?
N2B U2 O61 116(3) . . ?
N2B U2 O81 155(2) . . ?
N2B U2 O101 97.9(17) . . ?
N2B U2 N1 74.6(18) . . ?
Si1 K1 U1 64.33(13) . . ?
Si2 K1 U1 65.25(14) . . ?
Si2 K1 Si1 105.5(2) . . ?
Si2 K1 Si3 102.8(2) . . ?
Si3 K1 U1 65.03(14) . . ?
Si3 K1 Si1 101.4(2) . . ?
O1 K1 U1 37.1(3) . . ?
O1 K1 Si1 27.4(3) . . ?
O1 K1 Si2 86.3(4) . . ?
O1 K1 Si3 87.1(3) . . ?
O1 K1 O21 61.7(5) . . ?
O4 K1 U1 91.4(4) . . ?
O4 K1 Si1 27.3(4) . . ?
O4 K1 Si2 124.1(4) . . ?
O4 K1 Si3 112.0(5) . . ?
O4 K1 O1 54.7(5) . . ?
O4 K1 O21 111.7(5) . . ?
O4 K1 O23 112.7(7) . . ?
O4 K1 O41 104.1(6) . . ?
O21 K1 U1 36.2(3) . . ?
O21 K1 Si1 86.2(4) . . ?
O21 K1 Si2 29.1(4) . . ?
O21 K1 Si3 85.8(4) . . ?
O23 K1 U1 89.4(5) . . ?
O23 K1 Si1 106.4(6) . . ?
O23 K1 Si2 28.0(5) . . ?
O23 K1 Si3 128.4(5) . . ?
O23 K1 O1 98.4(7) . . ?
O23 K1 O21 54.4(6) . . ?
O23 K1 O41 115.4(6) . . ?
O41 K1 U1 37.7(3) . . ?
O41 K1 Si1 84.1(4) . . ?
O41 K1 Si2 87.4(4) . . ?
O41 K1 Si3 27.3(3) . . ?
O41 K1 O1 63.3(4) . . ?
O41 K1 O21 63.5(5) . . ?
O42 K1 U1 93.0(4) . . ?
O42 K1 Si1 118.8(5) . . ?
O42 K1 Si2 114.9(5) . . ?
O42 K1 Si3 28.1(4) . . ?
O42 K1 O1 112.4(6) . . ?
O42 K1 O4 116.4(7) . . ?
O42 K1 O21 108.2(6) . . ?
O42 K1 O23 130.8(8) . . ?
O42 K1 O41 55.4(5) . . ?
Si4 K2 U2 63.95(14) . . ?
Si5 K2 U2 64.71(17) . . ?
Si5 K2 Si4 102.8(2) . . ?
Si6 K2 U2 64.77(15) . . ?
Si6 K2 Si4 106.2(2) . . ?
Si6 K2 Si5 99.1(2) . . ?
O61 K2 U2 38.2(3) . . ?
O61 K2 Si4 25.9(3) . . ?
O61 K2 Si5 88.9(3) . . ?
O61 K2 Si6 87.3(3) . . ?
O64 K2 U2 89.7(4) . . ?
O64 K2 Si4 27.3(4) . . ?
O64 K2 Si5 108.8(5) . . ?
O64 K2 Si6 129.0(5) . . ?
O64 K2 O61 52.7(5) . . ?
O64 K2 O81 99.3(6) . . ?
O64 K2 O101 114.9(5) . . ?
O81 K2 U2 37.1(3) . . ?
O81 K2 Si4 83.1(4) . . ?
O81 K2 Si5 27.9(4) . . ?
O81 K2 Si6 86.0(4) . . ?
O81 K2 O61 63.6(5) . . ?
O84 K2 U2 92.1(5) . . ?
O84 K2 Si4 124.4(5) . . ?
O84 K2 Si5 28.3(5) . . ?
O84 K2 Si6 106.5(6) . . ?
O84 K2 O61 116.1(6) . . ?
O84 K2 O64 118.4(7) . . ?
O84 K2 O81 56.0(6) . . ?
O84 K2 O101 101.8(7) . . ?
O84 K2 O103 112.1(8) . . ?
O101 K2 U2 37.2(4) . . ?
O101 K2 Si4 87.9(4) . . ?
O101 K2 Si5 83.4(4) . . ?
O101 K2 Si6 27.6(4) . . ?
O101 K2 O61 64.4(5) . . ?
O101 K2 O81 62.8(5) . . ?
O103 K2 U2 91.3(4) . . ?
O103 K2 Si4 117.5(5) . . ?
O103 K2 Si5 117.1(5) . . ?
O103 K2 Si6 26.9(4) . . ?
O103 K2 O61 106.9(6) . . ?
O103 K2 O64 129.4(7) . . ?
O103 K2 O81 111.1(6) . . ?
O103 K2 O101 54.3(6) . . ?
U1 S2A U2 83.4(4) . . ?
U2 S2B U1 84.0(9) . . ?
O1 Si1 K1 57.7(5) . . ?
O1 Si1 O2 113.9(10) . . ?
O1 Si1 O3 115.4(10) . . ?
O1 Si1 O4 104.9(8) . . ?
O2 Si1 K1 126.1(9) . . ?
O2 Si1 O3 106.8(12) . . ?
O2 Si1 O4 111.4(11) . . ?
O3 Si1 K1 125.2(8) . . ?
O3 Si1 O4 104.1(11) . . ?
O4 Si1 K1 47.3(6) . . ?
O21 Si2 K1 62.0(7) . . ?
O21 Si2 O24 102.5(12) . . ?
O22 Si2 K1 172.9(16) . . ?
O22 Si2 O21 117.5(15) . . ?
O22 Si2 O23 122.4(18) . . ?
O22 Si2 O24 104.4(18) . . ?
O23 Si2 K1 53.7(8) . . ?
O23 Si2 O21 108.2(10) . . ?
O23 Si2 O24 97.7(15) . . ?
O24 Si2 K1 82.5(11) . . ?
O41 Si3 K1 56.1(6) . . ?
O41 Si3 O42 103.5(9) . . ?
O41 Si3 O43 112.7(11) . . ?
O41 Si3 O44 114.2(10) . . ?
O42 Si3 K1 47.5(6) . . ?
O43 Si3 K1 125.7(7) . . ?
O43 Si3 O42 107.9(11) . . ?
O44 Si3 K1 126.9(8) . . ?
O44 Si3 O42 111.9(11) . . ?
O44 Si3 O43 106.6(10) . . ?
O61 Si4 K2 56.0(7) . . ?
O61 Si4 O62 118.1(11) . . ?
O61 Si4 O63 112.5(10) . . ?
O61 Si4 O64 104.0(10) . . ?
O62 Si4 K2 135.1(9) . . ?
O62 Si4 O63 105.7(11) . . ?
O62 Si4 O64 105.0(11) . . ?
O63 Si4 K2 117.6(8) . . ?
O63 Si4 O64 111.3(11) . . ?
O64 Si4 K2 49.3(7) . . ?
O81 Si5 K2 57.2(7) . . ?
O81 Si5 O84 103.9(11) . . ?
O82 Si5 K2 127.3(15) . . ?
O82 Si5 O81 115.4(13) . . ?
O82 Si5 O84 103.6(16) . . ?
O83 Si5 K2 120.5(14) . . ?
O83 Si5 O81 115.6(13) . . ?
O83 Si5 O82 109.3(19) . . ?
O83 Si5 O84 107.9(15) . . ?
O84 Si5 K2 47.2(7) . . ?
O101 Si6 K2 57.0(6) . . ?
O101 Si6 O103 104.0(9) . . ?
O102 Si6 K2 126.0(15) . . ?
O102 Si6 O101 114.8(14) . . ?
O102 Si6 O103 114.6(16) . . ?
O102 Si6 O104 107.0(18) . . ?
O103 Si6 K2 47.6(7) . . ?
O104 Si6 K2 126.1(11) . . ?
O104 Si6 O101 111.5(13) . . ?
O104 Si6 O103 104.5(13) . . ?
U1 O1 K1 88.1(5) . . ?
Si1 O1 U1 172.2(10) . . ?
Si1 O1 K1 94.9(7) . . ?
C1 O2 Si1 133.3(18) . . ?
C5 O3 Si1 135(2) . . ?
Si1 O4 K1 105.4(8) . . ?
C9 O4 K1 122.8(12) . . ?
C9 O4 Si1 131.4(14) . . ?
U1 O21 K1 88.1(6) . . ?
Si2 O21 U1 176.4(11) . . ?
Si2 O21 K1 88.9(7) . . ?
C21 O22 Si2 132(3) . . ?
Si2 O23 K1 98.3(9) . . ?
C25 O23 K1 117.6(19) . . ?
C25 O23 Si2 135.9(19) . . ?
C29 O24 Si2 133(3) . . ?
U1 O41 K1 89.1(5) . . ?
Si3 O41 U1 173.0(12) . . ?
Si3 O41 K1 96.6(8) . . ?
Si3 O42 K1 104.4(8) . . ?
C41 O42 K1 128.4(16) . . ?
C41 O42 Si3 127.2(17) . . ?
C45 O43 Si3 133.9(17) . . ?
C49 O44 Si3 138.0(16) . . ?
U2 O61 K2 87.9(5) . . ?
Si4 O61 U2 169.8(10) . . ?
Si4 O61 K2 98.1(7) . . ?
C61 O62 Si4 131.2(18) . . ?
C65 O63 Si4 135.7(15) . . ?
Si4 O64 K2 103.4(8) . . ?
C69 O64 K2 125.8(14) . . ?
C69 O64 Si4 130.7(17) . . ?
U2 O81 K2 89.4(6) . . ?
Si5 O81 U2 169.3(12) . . ?
Si5 O81 K2 94.9(9) . . ?
Si5 O82 C81 132(3) . . ?
C85 O83 Si5 142(3) . . ?
Si5 O84 K2 104.6(10) . . ?
C89 O84 K2 127.0(17) . . ?
C89 O84 Si5 128.5(18) . . ?
U2 O101 K2 89.3(5) . . ?
Si6 O101 U2 175.3(10) . . ?
Si6 O101 K2 95.4(7) . . ?
C101 O102 Si6 146(3) . . ?
Si6 O103 K2 105.4(9) . . ?
C105 O103 K2 125.2(15) . . ?
C105 O103 Si6 129.3(17) . . ?
C109 O104 Si6 140(2) . . ?
U1 N1 U2 87.0(9) . . ?
C1A N1 U1 142(2) . . ?
C1A N1 U2 131(2) . . ?
U2 N2A U1 113.9(18) . . ?
U2 N2B U1 113(2) . . ?
O2 C1 C2 110(2) . . ?
O2 C1 C3 107(3) . . ?
O2 C1 C4 102(3) . . ?
C3 C1 C2 110(3) . . ?
C3 C1 C4 119(3) . . ?
C4 C1 C2 108(3) . . ?
N1 C1A S1 173(3) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O3 C5 C6 109(2) . . ?
O3 C5 C7 108(2) . . ?
O3 C5 C8 107(2) . . ?
C6 C5 C8 118(3) . . ?
C7 C5 C6 114(3) . . ?
C7 C5 C8 101(3) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O4 C9 C10 110.5(18) . . ?
O4 C9 C11 113.2(19) . . ?
O4 C9 C12 110.0(19) . . ?
C10 C9 C11 111(2) . . ?
C10 C9 C12 106(2) . . ?
C11 C9 C12 106(2) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O22 C21 C22 96(4) . . ?
O22 C21 C23 119(4) . . ?
O22 C21 C24 105(4) . . ?
C22 C21 C23 123(5) . . ?
C24 C21 C22 108(4) . . ?
C24 C21 C23 105(4) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O23 C25 C26 106(3) . . ?
O23 C25 C27 116(3) . . ?
O23 C25 C28 107(3) . . ?
C26 C25 C28 104(3) . . ?
C27 C25 C26 114(3) . . ?
C27 C25 C28 109(3) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O24 C29 C30 114(3) . . ?
O24 C29 C31 100(3) . . ?
O24 C29 C32 114(3) . . ?
C30 C29 C31 102(3) . . ?
C30 C29 C32 114(3) . . ?
C32 C29 C31 110(3) . . ?
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 . . ?
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 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O42 C41 C42 106(2) . . ?
O42 C41 C43 115(2) . . ?
O42 C41 C44 114(2) . . ?
C42 C41 C44 106.2(18) . . ?
C43 C41 C42 107.8(18) . . ?
C43 C41 C44 106.9(17) . . ?
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 . . ?
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 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O43 C45 C46 109(2) . . ?
O43 C45 C47 106(2) . . ?
O43 C45 C48 112(2) . . ?
C46 C45 C47 107(3) . . ?
C46 C45 C48 115(3) . . ?
C48 C45 C47 108(3) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O44 C49 C50 107(2) . . ?
O44 C49 C51 107(2) . . ?
O44 C49 C52 109(2) . . ?
C51 C49 C50 109(2) . . ?
C51 C49 C52 118(3) . . ?
C52 C49 C50 106(2) . . ?
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 . . ?
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 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O62 C61 C62 107(2) . . ?
O62 C61 C63 109(2) . . ?
O62 C61 C64 114(2) . . ?
C62 C61 C64 105(2) . . ?
C63 C61 C62 113(3) . . ?
C63 C61 C64 109(3) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O63 C65 C66 108(2) . . ?
O63 C65 C67 110(2) . . ?
O63 C65 C68 109(2) . . ?
C66 C65 C67 105(2) . . ?
C66 C65 C68 113(2) . . ?
C67 C65 C68 111(2) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
O64 C69 C70 112(2) . . ?
O64 C69 C71 112(2) . . ?
O64 C69 C72 108(2) . . ?
C71 C69 C70 110(2) . . ?
C71 C69 C72 106(2) . . ?
C72 C69 C70 108(2) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C82 C81 O82 92(3) . . ?
C82 C81 C83 125(4) . . ?
C83 C81 O82 102(3) . . ?
C84 C81 O82 99(3) . . ?
C84 C81 C82 110(4) . . ?
C84 C81 C83 120(4) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C81 C84 H84A 109.5 . . ?
C81 C84 H84B 109.5 . . ?
C81 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
O83 C85 C86 106(3) . . ?
O83 C85 C87 118(3) . . ?
O83 C85 C88 112(3) . . ?
C87 C85 C86 106(2) . . ?
C87 C85 C88 107(2) . . ?
C88 C85 C86 107(2) . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C85 C87 H87A 109.5 . . ?
C85 C87 H87B 109.5 . . ?
C85 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C85 C88 H88A 109.5 . . ?
C85 C88 H88B 109.5 . . ?
C85 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
O84 C89 C90 113(2) . . ?
O84 C89 C91 106(2) . . ?
O84 C89 C92 108(2) . . ?
C91 C89 C90 116(3) . . ?
C91 C89 C92 105(3) . . ?
C92 C89 C90 109(3) . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C89 C91 H91A 109.5 . . ?
C89 C91 H91B 109.5 . . ?
C89 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C89 C92 H92A 109.5 . . ?
C89 C92 H92B 109.5 . . ?
C89 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
O102 C101 C102 102(3) . . ?
O102 C101 C103 107(3) . . ?
O102 C101 C104 112(4) . . ?
C102 C101 C103 112(2) . . ?
C102 C101 C104 113(2) . . ?
C104 C101 C103 111(2) . . ?
C101 C102 H10D 109.5 . . ?
C101 C102 H10E 109.5 . . ?
C101 C102 H10F 109.5 . . ?
H10D C102 H10E 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
C101 C103 H10G 109.5 . . ?
C101 C103 H10H 109.5 . . ?
C101 C103 H10I 109.5 . . ?
H10G C103 H10H 109.5 . . ?
H10G C103 H10I 109.5 . . ?
H10H C103 H10I 109.5 . . ?
C101 C104 H10J 109.5 . . ?
C101 C104 H10K 109.5 . . ?
C101 C104 H10L 109.5 . . ?
H10J C104 H10K 109.5 . . ?
H10J C104 H10L 109.5 . . ?
H10K C104 H10L 109.5 . . ?
O103 C105 C106 117(2) . . ?
O103 C105 C107 106(2) . . ?
O103 C105 C108 111(2) . . ?
C107 C105 C106 104(2) . . ?
C108 C105 C106 111(3) . . ?
C108 C105 C107 106(3) . . ?
C105 C106 H10M 109.5 . . ?
C105 C106 H10N 109.5 . . ?
C105 C106 H10O 109.5 . . ?
H10M C106 H10N 109.5 . . ?
H10M C106 H10O 109.5 . . ?
H10N C106 H10O 109.5 . . ?
C105 C107 H10P 109.5 . . ?
C105 C107 H10Q 109.5 . . ?
C105 C107 H10R 109.5 . . ?
H10P C107 H10Q 109.5 . . ?
H10P C107 H10R 109.5 . . ?
H10Q C107 H10R 109.5 . . ?
C105 C108 H10S 109.5 . . ?
C105 C108 H10T 109.5 . . ?
C105 C108 H10U 109.5 . . ?
H10S C108 H10T 109.5 . . ?
H10S C108 H10U 109.5 . . ?
H10T C108 H10U 109.5 . . ?
O104 C109 C110 118(3) . . ?
O104 C109 C111 112(3) . . ?
O104 C109 C112 109(3) . . ?
C110 C109 C111 106(2) . . ?
C110 C109 C112 106(2) . . ?
C111 C109 C112 106(2) . . ?
C109 C110 H11D 109.5 . . ?
C109 C110 H11E 109.5 . . ?
C109 C110 H11F 109.5 . . ?
H11D C110 H11E 109.5 . . ?
H11D C110 H11F 109.5 . . ?
H11E C110 H11F 109.5 . . ?
C109 C111 H11G 109.5 . . ?
C109 C111 H11H 109.5 . . ?
C109 C111 H11I 109.5 . . ?
H11G C111 H11H 109.5 . . ?
H11G C111 H11I 109.5 . . ?
H11H C111 H11I 109.5 . . ?
C109 C112 H11J 109.5 . . ?
C109 C112 H11K 109.5 . . ?
C109 C112 H11L 109.5 . . ?
H11J C112 H11K 109.5 . . ?
H11J C112 H11L 109.5 . . ?
H11K C112 H11L 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
K1 Si1 O2 C1 -28(3) . . . . ?
K1 Si1 O3 C5 152(2) . . . . ?
K1 Si1 O4 C9 173(2) . . . . ?
K1 Si2 O23 C25 -145(4) . . . . ?
K1 Si2 O24 C29 -147(3) . . . . ?
K1 Si3 O42 C41 179(3) . . . . ?
K1 Si3 O43 C45 143(2) . . . . ?
K1 Si3 O44 C49 -26(3) . . . . ?
K1 O4 C9 C10 -142.5(16) . . . . ?
K1 O4 C9 C11 93(2) . . . . ?
K1 O4 C9 C12 -26(2) . . . . ?
K1 O23 C25 C26 86(3) . . . . ?
K1 O23 C25 C27 -146(3) . . . . ?
K1 O23 C25 C28 -24(3) . . . . ?
K1 O42 C41 C42 8(3) . . . . ?
K1 O42 C41 C43 127(2) . . . . ?
K1 O42 C41 C44 -109(2) . . . . ?
K2 Si4 O61 U2 -126(6) . . . . ?
K2 Si4 O62 C61 170.6(17) . . . . ?
K2 Si4 O63 C65 -27(3) . . . . ?
K2 Si4 O64 C69 -176(3) . . . . ?
K2 Si5 O81 U2 -113(6) . . . . ?
K2 Si5 O82 C81 149(3) . . . . ?
K2 Si5 O83 C85 -39(5) . . . . ?
K2 Si5 O84 C89 -179(3) . . . . ?
K2 Si6 O102 C101 -24(6) . . . . ?
K2 Si6 O103 C105 -178(3) . . . . ?
K2 Si6 O104 C109 140(3) . . . . ?
K2 O64 C69 C70 114(2) . . . . ?
K2 O64 C69 C71 -122(2) . . . . ?
K2 O64 C69 C72 -6(3) . . . . ?
K2 O84 C89 C90 -160(2) . . . . ?
K2 O84 C89 C91 -33(3) . . . . ?
K2 O84 C89 C92 79(3) . . . . ?
K2 O103 C105 C106 -149(2) . . . . ?
K2 O103 C105 C107 -33(3) . . . . ?
K2 O103 C105 C108 82(3) . . . . ?
Si1 O2 C1 C2 17(4) . . . . ?
Si1 O2 C1 C3 -103(3) . . . . ?
Si1 O2 C1 C4 131(3) . . . . ?
Si1 O3 C5 C6 -32(4) . . . . ?
Si1 O3 C5 C7 92(3) . . . . ?
Si1 O3 C5 C8 -161(2) . . . . ?
Si1 O4 C9 C10 46(3) . . . . ?
Si1 O4 C9 C11 -79(3) . . . . ?
Si1 O4 C9 C12 162.6(19) . . . . ?
Si2 O22 C21 C22 102(4) . . . . ?
Si2 O22 C21 C23 -30(6) . . . . ?
Si2 O22 C21 C24 -147(4) . . . . ?
Si2 O23 C25 C26 -133(3) . . . . ?
Si2 O23 C25 C27 -5(5) . . . . ?
Si2 O23 C25 C28 117(3) . . . . ?
Si2 O24 C29 C30 -94(4) . . . . ?
Si2 O24 C29 C31 158(3) . . . . ?
Si2 O24 C29 C32 41(5) . . . . ?
Si3 O42 C41 C42 -171(2) . . . . ?
Si3 O42 C41 C43 -52(3) . . . . ?
Si3 O42 C41 C44 73(3) . . . . ?
Si3 O43 C45 C46 -150(2) . . . . ?
Si3 O43 C45 C47 96(3) . . . . ?
Si3 O43 C45 C48 -22(4) . . . . ?
Si3 O44 C49 C50 32(3) . . . . ?
Si3 O44 C49 C51 148(2) . . . . ?
Si3 O44 C49 C52 -83(3) . . . . ?
Si4 O62 C61 C62 -177(2) . . . . ?
Si4 O62 C61 C63 -54(3) . . . . ?
Si4 O62 C61 C64 68(3) . . . . ?
Si4 O63 C65 C66 -89(3) . . . . ?
Si4 O63 C65 C67 156(2) . . . . ?
Si4 O63 C65 C68 35(3) . . . . ?
Si4 O64 C69 C70 -71(3) . . . . ?
Si4 O64 C69 C71 54(3) . . . . ?
Si4 O64 C69 C72 170(2) . . . . ?
Si5 O82 C81 C82 -179(3) . . . . ?
Si5 O82 C81 C83 55(4) . . . . ?
Si5 O82 C81 C84 -69(4) . . . . ?
Si5 O83 C85 C86 -84(5) . . . . ?
Si5 O83 C85 C87 157(4) . . . . ?
Si5 O83 C85 C88 32(6) . . . . ?
Si5 O84 C89 C90 18(4) . . . . ?
Si5 O84 C89 C91 146(2) . . . . ?
Si5 O84 C89 C92 -102(3) . . . . ?
Si6 O102 C101 C102 -79(6) . . . . ?
Si6 O102 C101 C103 39(6) . . . . ?
Si6 O102 C101 C104 161(5) . . . . ?
Si6 O103 C105 C106 29(4) . . . . ?
Si6 O103 C105 C107 144(2) . . . . ?
Si6 O103 C105 C108 -101(3) . . . . ?
Si6 O104 C109 C110 -10(5) . . . . ?
Si6 O104 C109 C111 -133(3) . . . . ?
Si6 O104 C109 C112 110(4) . . . . ?
O1 Si1 O2 C1 38(3) . . . . ?
O1 Si1 O3 C5 85(3) . . . . ?
O1 Si1 O4 K1 -3.7(11) . . . . ?
O1 Si1 O4 C9 169.3(19) . . . . ?
O2 Si1 O1 K1 -118.9(10) . . . . ?
O2 Si1 O3 C5 -43(3) . . . . ?
O2 Si1 O4 K1 120.0(10) . . . . ?
O2 Si1 O4 C9 -67(2) . . . . ?
O3 Si1 O1 K1 117.0(10) . . . . ?
O3 Si1 O2 C1 167(2) . . . . ?
O3 Si1 O4 K1 -125.3(10) . . . . ?
O3 Si1 O4 C9 48(2) . . . . ?
O4 Si1 O1 K1 3.2(9) . . . . ?
O4 Si1 O2 C1 -80(3) . . . . ?
O4 Si1 O3 C5 -161(2) . . . . ?
O21 Si2 O22 C21 -59(5) . . . . ?
O21 Si2 O23 K1 -31.3(13) . . . . ?
O21 Si2 O23 C25 -177(3) . . . . ?
O21 Si2 O24 C29 -88(3) . . . . ?
O22 Si2 O21 K1 171.9(18) . . . . ?
O22 Si2 O23 K1 -172.8(16) . . . . ?
O22 Si2 O23 C25 42(4) . . . . ?
O22 Si2 O24 C29 35(4) . . . . ?
O23 Si2 O21 K1 28.3(12) . . . . ?
O23 Si2 O22 C21 80(4) . . . . ?
O23 Si2 O24 C29 161(3) . . . . ?
O24 Si2 O21 K1 -74.3(12) . . . . ?
O24 Si2 O22 C21 -171(4) . . . . ?
O24 Si2 O23 K1 74.7(13) . . . . ?
O24 Si2 O23 C25 -71(4) . . . . ?
O41 Si3 O42 K1 -2.7(12) . . . . ?
O41 Si3 O42 C41 176(2) . . . . ?
O41 Si3 O43 C45 80(3) . . . . ?
O41 Si3 O44 C49 39(3) . . . . ?
O42 Si3 O41 K1 2.4(11) . . . . ?
O42 Si3 O43 C45 -167(2) . . . . ?
O42 Si3 O44 C49 -78(3) . . . . ?
O43 Si3 O41 K1 118.8(9) . . . . ?
O43 Si3 O42 K1 -122.4(10) . . . . ?
O43 Si3 O42 C41 56(2) . . . . ?
O43 Si3 O44 C49 164(2) . . . . ?
O44 Si3 O41 K1 -119.4(10) . . . . ?
O44 Si3 O42 K1 120.7(10) . . . . ?
O44 Si3 O42 C41 -61(3) . . . . ?
O44 Si3 O43 C45 -46(3) . . . . ?
O61 Si4 O62 C61 102(2) . . . . ?
O61 Si4 O63 C65 35(3) . . . . ?
O61 Si4 O64 K2 -12.7(11) . . . . ?
O61 Si4 O64 C69 171(2) . . . . ?
O62 Si4 O61 U2 2(6) . . . . ?
O62 Si4 O61 K2 127.5(10) . . . . ?
O62 Si4 O63 C65 165(2) . . . . ?
O62 Si4 O64 K2 -137.5(10) . . . . ?
O62 Si4 O64 C69 46(3) . . . . ?
O63 Si4 O61 U2 125(6) . . . . ?
O63 Si4 O61 K2 -109.0(10) . . . . ?
O63 Si4 O62 C61 -25(3) . . . . ?
O63 Si4 O64 K2 108.7(10) . . . . ?
O63 Si4 O64 C69 -68(2) . . . . ?
O64 Si4 O61 U2 -114(6) . . . . ?
O64 Si4 O61 K2 11.6(10) . . . . ?
O64 Si4 O62 C61 -143(2) . . . . ?
O64 Si4 O63 C65 -81(3) . . . . ?
O81 Si5 O82 C81 82(3) . . . . ?
O81 Si5 O83 C85 26(5) . . . . ?
O81 Si5 O84 K2 -7.9(13) . . . . ?
O81 Si5 O84 C89 174(2) . . . . ?
O82 Si5 O81 U2 7(7) . . . . ?
O82 Si5 O81 K2 119.5(17) . . . . ?
O82 Si5 O83 C85 158(5) . . . . ?
O82 Si5 O84 K2 -128.8(14) . . . . ?
O82 Si5 O84 C89 53(3) . . . . ?
O83 Si5 O81 U2 136(6) . . . . ?
O83 Si5 O81 K2 -111.1(16) . . . . ?
O83 Si5 O82 C81 -50(3) . . . . ?
O83 Si5 O84 K2 115.4(15) . . . . ?
O83 Si5 O84 C89 -63(3) . . . . ?
O84 Si5 O81 U2 -106(6) . . . . ?
O84 Si5 O81 K2 6.9(11) . . . . ?
O84 Si5 O82 C81 -165(3) . . . . ?
O84 Si5 O83 C85 -90(5) . . . . ?
O101 Si6 O102 C101 42(6) . . . . ?
O101 Si6 O103 K2 -9.0(12) . . . . ?
O101 Si6 O103 C105 173(2) . . . . ?
O101 Si6 O104 C109 76(4) . . . . ?
O102 Si6 O101 K2 -118.2(17) . . . . ?
O102 Si6 O103 K2 117.2(16) . . . . ?
O102 Si6 O103 C105 -61(3) . . . . ?
O102 Si6 O104 C109 -51(4) . . . . ?
O103 Si6 O101 K2 7.9(11) . . . . ?
O103 Si6 O102 C101 -78(6) . . . . ?
O103 Si6 O104 C109 -173(4) . . . . ?
O104 Si6 O101 K2 120.0(12) . . . . ?
O104 Si6 O102 C101 167(5) . . . . ?
O104 Si6 O103 K2 -126.1(13) . . . . ?
O104 Si6 O103 C105 56(3) . . . . ?

_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 -0.318 -0.133 0.760 339.0 45.8 ?
2 0.318 0.367 0.240 339.0 48.8 ?
3 0.111 0.646 0.517 7.2 0.0 ?
4 0.239 0.087 0.015 25.9 0.0 ?
5 0.761 0.587 -0.015 25.9 0.0 ?
6 0.889 0.146 0.483 7.2 0.0 ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 11.236
_oxdiff_exptl_absorpt_empirical_full_min 0.154
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.733(12)
2 0.267(12)

####################################################################### 
# 
# 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_lb208
_database_code_depnum_ccdc_archive 'CCDC 1883485'
_audit_update_record             
;
2018-12-06 deposited with the CCDC.
2019-02-11 downloaded from the CCDC.
;
_audit_creation_date             2018-08-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
# start Validation Reply Form
_vrf_PLAT232_lb208               
;
PROBLEM: Hirshfeld Test Diff (M-X) U1       --N2        .       11.1 s.u.  
RESPONSE: The bridging ligands in the core were disordered.
          So, the RIGU restraints were applied to these atoms.
;
_vrf_PLAT241_lb208               
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of         N2 Check 
RESPONSE: The RIGU and SIMU restraints were applied to all light atoms
          in the structure.
          Several atoms were still not ideally shaped, however, this
          does not indicate an incorrect atom-type assignment.
;
_vrf_PLAT342_lb208               
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............       0.03 Ang.  
RESPONSE: This low bond precision is due to very disordered moieties
          in the structure.
;
_vrf_PLAT910_lb208               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         11 Note  
RESPONSE: These missing reflections are covered by the beam-stop.
;
# end Validation Reply Form

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C74 H162 K2 N2 O26 Si6 U2, C7 H8'
_chemical_formula_sum            'C81 H170 K2 N2 O26 Si6 U2'
_chemical_formula_weight         2310.98
_chemical_absolute_configuration ?
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 '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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   13.9927(15)
_cell_length_b                   18.2874(12)
_cell_length_c                   22.208(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.321(7)
_cell_angle_gamma                90
_cell_volume                     5673.2(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    186
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      3
_exptl_absorpt_coefficient_mu    3.049
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5668
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0945 before and 0.0782 after correction.
The Ratio of minimum to maximum transmission is 0.7606.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2368
_exptl_crystal_size_max          0.188
_exptl_crystal_size_mid          0.092
_exptl_crystal_size_min          0.077
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_av_unetI/netI     0.0763
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            67143
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.400
_diffrn_reflns_theta_min         2.278
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.919
_reflns_Friedel_fraction_full    0.983
_reflns_Friedel_fraction_max     0.981
_reflns_number_gt                17177
_reflns_number_total             20671
_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_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs, 1990-2000)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_refine_diff_density_max         1.503
_refine_diff_density_min         -0.802
_refine_diff_density_rms         0.130
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.148(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1098
_refine_ls_number_reflns         20671
_refine_ls_number_restraints     1858
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0511
_refine_ls_restrained_S_all      1.078
_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)+(0.0373P)²+20.4152P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1029
_refine_ls_wR_factor_ref         0.1128
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.852(8)
 0.148(8)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 N2-C2A
 1.18 with sigma of 0.01
 O1B-C2A
 1.2 with sigma of 0.01
 C110-C109 = C112-C109 = C111-C109
 1.54 with sigma of 0.02
 C207-C201
 1.54 with sigma of 0.02
 N2-O1B
 2.41 with sigma of 0.005
 N1-C1A \\sim O1A-C1A
 with sigma of 0.02
 C9-C10A \\sim C9-C11A \\sim C9-C12A \\sim C9-C10B \\sim C9-C11B \\sim C9-C12B
 with sigma of 0.02
 C10A-C12A \\sim C12A-C11A \\sim C11A-C10A \\sim C11B-C10B \\sim C10B-C12B
\\sim C12B-C11B
 with sigma of 0.02
 C110-C111 \\sim C111-C112 \\sim C112-C110
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
C1 \\sim C1A \\sim C2 \\sim C2A \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7
\\sim C8 \\sim C9 \\sim C10A \\sim C10B \\sim C11A \\sim C11B \\sim C12A \\sim
C12B \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25 \\sim C26 \\sim C27
\\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C41 \\sim C42 \\sim C43
\\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49 \\sim C50 \\sim C51
\\sim C52 \\sim C61 \\sim C62 \\sim C63 \\sim C64 \\sim C65 \\sim C66 \\sim C67
\\sim C68 \\sim C69 \\sim C70 \\sim C71 \\sim C72 \\sim C81 \\sim C82 \\sim C83
\\sim C84 \\sim C85 \\sim C86 \\sim C87 \\sim C88 \\sim C89 \\sim C90 \\sim C91
\\sim C92 \\sim C101 \\sim C102 \\sim C103 \\sim C104 \\sim C105 \\sim C106
\\sim C107 \\sim C108 \\sim C109 \\sim C110 \\sim C111 \\sim C112 \\sim C201
\\sim C202 \\sim C203 \\sim C204 \\sim C205 \\sim C206 \\sim C207 \\sim O1
\\sim O1A \\sim O1B \\sim O2 \\sim O2A \\sim O3 \\sim O4 \\sim O21 \\sim O22
\\sim O23 \\sim O24 \\sim O41 \\sim O42 \\sim O43 \\sim O44 \\sim O61 \\sim O62
\\sim O63 \\sim O64 \\sim O81 \\sim O82 \\sim O83 \\sim O84 \\sim O101 \\sim
O102 \\sim O103 \\sim O104 \\sim N1 \\sim N2: within 2A with sigma of 0.005 and
sigma for terminal atoms of 0.01
Uanis(O63) \\sim Ueq, Uanis(O62) \\sim Ueq, Uanis(C105) \\sim Ueq, Uanis(O103)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C10B)=Sof(H10D)=Sof(H10E)=Sof(H10F)=Sof(C11B)=Sof(H11D)=Sof(H11E)=
 Sof(H11F)=Sof(C12B)=Sof(H12D)=Sof(H12E)=Sof(H12F)=1-FVAR(1)
 Sof(C10A)=Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C11A)=Sof(H11A)=Sof(H11B)=
 Sof(H11C)=Sof(C12A)=Sof(H12A)=Sof(H12B)=Sof(H12C)=FVAR(1)
 Fixed Sof: O1A(0.5) O1B(0.5)
7.a Me refined with riding coordinates:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C7(H7A,
 H7B,H7C), C8(H8A,H8B,H8C), C10A(H10A,H10B,H10C), C10B(H10D,H10E,H10F),
 C11A(H11A,H11B,H11C), C11B(H11D,H11E,H11F), C12A(H12A,H12B,H12C), C12B(H12D,
 H12E,H12F), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C),
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C30(H30A,H30B,
 H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C42(H42A,H42B,H42C), C43(H43A,
 H43B,H43C), C44(H44A,H44B,H44C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C),
 C48(H48A,H48B,H48C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C52(H52A,H52B,
 H52C), C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C66(H66A,
 H66B,H66C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C), C70(H70A,H70B,H70C),
 C71(H71A,H71B,H71C), C72(H72A,H72B,H72C), C82(H82A,H82B,H82C), C83(H83A,H83B,
 H83C), C84(H84A,H84B,H84C), C86(H86A,H86B,H86C), C87(H87A,H87B,H87C), C88(H88A,
 H88B,H88C), C90(H90A,H90B,H90C), C91(H91A,H91B,H91C), C92(H92A,H92B,H92C),
 C102(H10G,H10H,H10I), C103(H10J,H10K,H10L), C104(H10M,H10N,H10O), C106(H10P,
 H10Q,H10R), C107(H10S,H10T,H10U), C108(H10V,H10W,H10X), C110(H11G,H11H,H11I),
 C111(H11J,H11K,H11L), C112(H11M,H11N,H11O), C207(H20A,H20B,H20C)
7.b Aromatic/amide H refined with riding coordinates:
 C202(H202), C203(H203), C204(H204), C205(H205), C206(H206)
7.c Fitted hexagon refined as free rotating group:
 C201(C202,C203,C204,C205,C206)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
U1 U 0.74758(3) 0.51192(2) 0.80902(2) 0.02460(12) Uani 1 1 d . U . . .
U2 U 0.79024(3) 0.64370(2) 0.69096(2) 0.02634(13) Uani 1 1 d . U . . .
K1 K 0.6959(2) 0.38236(16) 0.92505(13) 0.0299(7) Uani 1 1 d . U . . .
K2 K 0.8447(2) 0.76753(17) 0.57125(14) 0.0387(8) Uani 1 1 d . U . . .
Si1 Si 0.5838(2) 0.55266(19) 0.93609(17) 0.0280(8) Uani 1 1 d . U . . .
Si2 Si 0.9374(3) 0.4305(2) 0.91950(18) 0.0321(9) Uani 1 1 d . U . . .
Si3 Si 0.6289(3) 0.3269(2) 0.78147(18) 0.0339(9) Uani 1 1 d . U . . .
Si4 Si 0.7187(3) 0.8448(2) 0.68507(19) 0.0346(9) Uani 1 1 d . U . . .
Si5 Si 1.0401(3) 0.6746(2) 0.63766(19) 0.0394(10) Uani 1 1 d . U . . .
Si6 Si 0.6893(3) 0.6273(2) 0.52892(18) 0.0376(10) Uani 1 1 d . U . . .
O1 O 0.6595(6) 0.5351(5) 0.8869(4) 0.033(2) Uani 1 1 d . U . . .
O1A O 0.932(2) 0.7023(16) 0.8743(13) 0.095(7) Uani 0.5 1 d D U P . .
O1B O 0.920(3) 0.4208(16) 0.6621(16) 0.134(8) Uani 0.5 1 d D U P . .
O2 O 0.4772(6) 0.5718(5) 0.9061(5) 0.041(2) Uani 1 1 d . U . . .
O2A O 0.6882(9) 0.5827(7) 0.7407(6) 0.073(4) Uani 1 1 d . U . . .
O3 O 0.6133(7) 0.6201(5) 0.9810(4) 0.038(2) Uani 1 1 d . U . . .
O4 O 0.5733(7) 0.4748(5) 0.9735(4) 0.0345(19) Uani 1 1 d . U . . .
O21 O 0.8568(6) 0.4603(5) 0.8709(4) 0.032(2) Uani 1 1 d . U . . .
O22 O 0.9919(7) 0.4938(5) 0.9593(5) 0.052(3) Uani 1 1 d . U . . .
O23 O 0.8774(6) 0.3822(5) 0.9674(4) 0.0319(18) Uani 1 1 d . U . . .
O24 O 1.0196(7) 0.3819(6) 0.8887(5) 0.046(2) Uani 1 1 d . U . . .
O41 O 0.6726(8) 0.4064(5) 0.7956(4) 0.037(2) Uani 1 1 d . U . . .
O42 O 0.6526(9) 0.2785(6) 0.8421(5) 0.062(3) Uani 1 1 d . U . . .
O43 O 0.6924(10) 0.2801(8) 0.7350(7) 0.088(4) Uani 1 1 d . U . . .
O44 O 0.5209(8) 0.3228(6) 0.7568(6) 0.063(3) Uani 1 1 d . U . . .
O61 O 0.7486(7) 0.7613(5) 0.6898(4) 0.038(2) Uani 1 1 d . U . . .
O62 O 0.7131(11) 0.8862(7) 0.7464(6) 0.079(3) Uani 1 1 d . U . . .
O63 O 0.6177(10) 0.8569(8) 0.6495(9) 0.108(4) Uani 1 1 d . U . . .
O64 O 0.7919(9) 0.8821(6) 0.6379(5) 0.060(3) Uani 1 1 d . U . . .
O81 O 0.9340(6) 0.6739(5) 0.6626(4) 0.037(2) Uani 1 1 d . U . . .
O82 O 1.1196(7) 0.7139(6) 0.6818(5) 0.057(3) Uani 1 1 d . U . . .
O83 O 1.0246(7) 0.7176(5) 0.5719(4) 0.043(2) Uani 1 1 d . U . . .
O84 O 1.0826(9) 0.5947(7) 0.6230(6) 0.073(3) Uani 1 1 d . U . . .
O101 O 0.7398(6) 0.6327(5) 0.5955(4) 0.033(2) Uani 1 1 d . U . . .
O102 O 0.7093(10) 0.7061(6) 0.4971(5) 0.069(3) Uani 1 1 d . U . . .
O103 O 0.7236(12) 0.5628(8) 0.4885(7) 0.097(4) Uani 1 1 d . U . . .
O104 O 0.5756(10) 0.6269(11) 0.5263(7) 0.123(5) Uani 1 1 d . U . . .
N1 N 0.8429(14) 0.6297(10) 0.8032(8) 0.093(4) Uani 1 1 d D U . . .
N2 N 0.8427(15) 0.5174(11) 0.7138(10) 0.115(5) Uani 1 1 d D U . . .
C1 C 0.4395(11) 0.6351(9) 0.8740(8) 0.055(3) Uani 1 1 d . U . . .
C1A C 0.8812(18) 0.6643(12) 0.8405(10) 0.098(5) Uani 1 1 d D U . . .
C2 C 0.3708(15) 0.6096(12) 0.8240(10) 0.093(5) Uani 1 1 d . U . . .
H2A H 0.325210 0.576694 0.839936 0.139 Uiso 1 1 calc R . . . .
H2B H 0.337908 0.650979 0.806086 0.139 Uiso 1 1 calc R . . . .
H2C H 0.405490 0.584863 0.794001 0.139 Uiso 1 1 calc R . . . .
C2A C 0.877(2) 0.4620(13) 0.6974(12) 0.124(5) Uani 1 1 d D U . . .
C3 C 0.5114(14) 0.6846(10) 0.8564(10) 0.085(5) Uani 1 1 d . U . . .
H3A H 0.481739 0.725321 0.835342 0.128 Uiso 1 1 calc R . . . .
H3B H 0.547626 0.701931 0.891547 0.128 Uiso 1 1 calc R . . . .
H3C H 0.553338 0.659968 0.830306 0.128 Uiso 1 1 calc R . . . .
C4 C 0.3785(15) 0.6748(11) 0.9189(10) 0.087(5) Uani 1 1 d . U . . .
H4A H 0.329412 0.642479 0.931469 0.131 Uiso 1 1 calc R . . . .
H4B H 0.418371 0.689568 0.953377 0.131 Uiso 1 1 calc R . . . .
H4C H 0.349589 0.717136 0.899916 0.131 Uiso 1 1 calc R . . . .
C5 C 0.7042(10) 0.6439(10) 1.0105(7) 0.048(3) Uani 1 1 d . U . . .
C6 C 0.7427(14) 0.6999(11) 0.9706(10) 0.079(5) Uani 1 1 d . U . . .
H6A H 0.802818 0.717527 0.987982 0.119 Uiso 1 1 calc R . . . .
H6B H 0.752108 0.678847 0.931807 0.119 Uiso 1 1 calc R . . . .
H6C H 0.698336 0.739850 0.966116 0.119 Uiso 1 1 calc R . . . .
C7 C 0.6783(15) 0.6763(11) 1.0706(9) 0.080(5) Uani 1 1 d . U . . .
H7A H 0.735416 0.693047 1.092378 0.120 Uiso 1 1 calc R . . . .
H7B H 0.635291 0.716644 1.063448 0.120 Uiso 1 1 calc R . . . .
H7C H 0.647996 0.639585 1.093789 0.120 Uiso 1 1 calc R . . . .
C8 C 0.7689(12) 0.5795(10) 1.0194(9) 0.066(4) Uani 1 1 d . U . . .
H8A H 0.828623 0.594915 1.038820 0.099 Uiso 1 1 calc R . . . .
H8B H 0.739466 0.543922 1.044209 0.099 Uiso 1 1 calc R . . . .
H8C H 0.780292 0.558153 0.980998 0.099 Uiso 1 1 calc R . . . .
C9 C 0.5099(9) 0.4533(7) 1.0196(6) 0.042(2) Uani 1 1 d D U . . .
C10A C 0.4666(19) 0.5195(13) 1.0506(12) 0.051(4) Uani 0.496(14) 1 d D U P A 1
H10A H 0.425197 0.502910 1.080766 0.076 Uiso 0.496(14) 1 calc R . P A 1
H10B H 0.517101 0.548698 1.069304 0.076 Uiso 0.496(14) 1 calc R . P A 1
H10C H 0.430568 0.548346 1.021198 0.076 Uiso 0.496(14) 1 calc R . P A 1
C10B C 0.520(2) 0.3708(11) 1.0261(13) 0.051(4) Uani 0.504(14) 1 d D U P A 2
H10D H 0.478712 0.353849 1.056411 0.076 Uiso 0.504(14) 1 calc R . P A 2
H10E H 0.501587 0.347856 0.988314 0.076 Uiso 0.504(14) 1 calc R . P A 2
H10F H 0.584894 0.358740 1.037796 0.076 Uiso 0.504(14) 1 calc R . P A 2
C11A C 0.5684(19) 0.4090(14) 1.0648(12) 0.053(4) Uani 0.496(14) 1 d D U P A 1
H11A H 0.528909 0.393498 1.096388 0.079 Uiso 0.496(14) 1 calc R . P A 1
H11B H 0.593463 0.366802 1.045350 0.079 Uiso 0.496(14) 1 calc R . P A 1
H11C H 0.620372 0.438087 1.081699 0.079 Uiso 0.496(14) 1 calc R . P A 1
C11B C 0.4051(15) 0.4733(15) 1.0071(13) 0.050(4) Uani 0.504(14) 1 d D U P A 2
H11D H 0.368812 0.456973 1.039901 0.074 Uiso 0.504(14) 1 calc R . P A 2
H11E H 0.399130 0.525353 1.002945 0.074 Uiso 0.504(14) 1 calc R . P A 2
H11F H 0.381302 0.450078 0.970434 0.074 Uiso 0.504(14) 1 calc R . P A 2
C12A C 0.4297(18) 0.4090(14) 0.9894(12) 0.047(4) Uani 0.496(14) 1 d D U P A 1
H12A H 0.386315 0.393931 1.018982 0.071 Uiso 0.496(14) 1 calc R . P A 1
H12B H 0.396010 0.438244 0.959216 0.071 Uiso 0.496(14) 1 calc R . P A 1
H12C H 0.455797 0.366612 0.970854 0.071 Uiso 0.496(14) 1 calc R . P A 1
C12B C 0.547(2) 0.4890(14) 1.0786(10) 0.051(4) Uani 0.504(14) 1 d D U P A 2
H12D H 0.506274 0.475789 1.110172 0.077 Uiso 0.504(14) 1 calc R . P A 2
H12E H 0.610964 0.472454 1.088714 0.077 Uiso 0.504(14) 1 calc R . P A 2
H12F H 0.546917 0.541180 1.073840 0.077 Uiso 0.504(14) 1 calc R . P A 2
C21 C 1.0781(12) 0.5356(9) 0.9524(9) 0.067(3) Uani 1 1 d . U . . .
C22 C 1.0858(13) 0.5527(11) 0.8865(10) 0.084(5) Uani 1 1 d . U . . .
H22A H 1.142918 0.580457 0.881328 0.126 Uiso 1 1 calc R . . . .
H22B H 1.088301 0.507882 0.864131 0.126 Uiso 1 1 calc R . . . .
H22C H 1.030989 0.580557 0.872137 0.126 Uiso 1 1 calc R . . . .
C23 C 1.0728(16) 0.5987(11) 0.9957(11) 0.093(5) Uani 1 1 d . U . . .
H23A H 1.128600 0.628826 0.993254 0.140 Uiso 1 1 calc R . . . .
H23B H 1.016556 0.627119 0.985422 0.140 Uiso 1 1 calc R . . . .
H23C H 1.069876 0.580216 1.036014 0.140 Uiso 1 1 calc R . . . .
C24 C 1.1635(13) 0.4895(11) 0.9730(11) 0.092(5) Uani 1 1 d . U . . .
H24A H 1.221204 0.516871 0.968542 0.139 Uiso 1 1 calc R . . . .
H24B H 1.158772 0.476526 1.014607 0.139 Uiso 1 1 calc R . . . .
H24C H 1.164662 0.445936 0.948982 0.139 Uiso 1 1 calc R . . . .
C25 C 0.9063(10) 0.3532(8) 1.0266(7) 0.040(2) Uani 1 1 d . U . . .
C26 C 0.9035(13) 0.4152(9) 1.0734(7) 0.053(4) Uani 1 1 d . U . . .
H26A H 0.922437 0.396462 1.112681 0.079 Uiso 1 1 calc R . . . .
H26B H 0.946560 0.453469 1.063072 0.079 Uiso 1 1 calc R . . . .
H26C H 0.839614 0.434414 1.073709 0.079 Uiso 1 1 calc R . . . .
C27 C 1.0077(12) 0.3194(9) 1.0266(8) 0.057(4) Uani 1 1 d . U . . .
H27A H 1.025447 0.300537 1.066034 0.086 Uiso 1 1 calc R . . . .
H27B H 1.007824 0.280431 0.997670 0.086 Uiso 1 1 calc R . . . .
H27C H 1.052676 0.356283 1.016210 0.086 Uiso 1 1 calc R . . . .
C28 C 0.8353(12) 0.2953(9) 1.0404(7) 0.055(4) Uani 1 1 d . U . . .
H28A H 0.851956 0.274679 1.079324 0.082 Uiso 1 1 calc R . . . .
H28B H 0.772485 0.316471 1.040370 0.082 Uiso 1 1 calc R . . . .
H28C H 0.835815 0.257629 1.010303 0.082 Uiso 1 1 calc R . . . .
C29 C 1.0196(13) 0.3234(10) 0.8454(9) 0.057(3) Uani 1 1 d . U . . .
C30 C 1.0974(15) 0.2705(12) 0.8621(10) 0.088(5) Uani 1 1 d . U . . .
H30A H 1.096716 0.231735 0.832880 0.132 Uiso 1 1 calc R . . . .
H30B H 1.158035 0.295077 0.862952 0.132 Uiso 1 1 calc R . . . .
H30C H 1.087541 0.250440 0.901193 0.132 Uiso 1 1 calc R . . . .
C31 C 0.9261(14) 0.2886(12) 0.8367(11) 0.090(5) Uani 1 1 d . U . . .
H31A H 0.929304 0.250024 0.807501 0.134 Uiso 1 1 calc R . . . .
H31B H 0.907813 0.268613 0.874289 0.134 Uiso 1 1 calc R . . . .
H31C H 0.879621 0.324134 0.822483 0.134 Uiso 1 1 calc R . . . .
C32 C 1.0423(16) 0.3568(12) 0.7851(9) 0.089(5) Uani 1 1 d . U . . .
H32A H 1.042872 0.319072 0.755076 0.133 Uiso 1 1 calc R . . . .
H32B H 0.994430 0.392446 0.773406 0.133 Uiso 1 1 calc R . . . .
H32C H 1.103947 0.379931 0.788860 0.133 Uiso 1 1 calc R . . . .
C41 C 0.6359(16) 0.2031(10) 0.8561(10) 0.076(3) Uani 1 1 d . U . . .
C42 C 0.6095(18) 0.2042(12) 0.9242(10) 0.102(5) Uani 1 1 d . U . . .
H42A H 0.549675 0.229136 0.927487 0.154 Uiso 1 1 calc R . . . .
H42B H 0.603924 0.154897 0.938486 0.154 Uiso 1 1 calc R . . . .
H42C H 0.658779 0.229124 0.947996 0.154 Uiso 1 1 calc R . . . .
C43 C 0.7240(17) 0.1648(11) 0.8614(12) 0.104(6) Uani 1 1 d . U . . .
H43A H 0.712328 0.114427 0.870729 0.156 Uiso 1 1 calc R . . . .
H43B H 0.754860 0.167762 0.823925 0.156 Uiso 1 1 calc R . . . .
H43C H 0.764587 0.186166 0.892953 0.156 Uiso 1 1 calc R . . . .
C44 C 0.5634(15) 0.1671(9) 0.8178(9) 0.081(5) Uani 1 1 d . U . . .
H44A H 0.505831 0.195750 0.816220 0.122 Uiso 1 1 calc R . . . .
H44B H 0.585612 0.162104 0.777936 0.122 Uiso 1 1 calc R . . . .
H44C H 0.550633 0.119600 0.833878 0.122 Uiso 1 1 calc R . . . .
C45 C 0.6893(17) 0.2828(14) 0.6687(11) 0.093(4) Uani 1 1 d . U . . .
C46 C 0.6370(18) 0.2173(13) 0.6438(11) 0.107(6) Uani 1 1 d . U . . .
H46A H 0.659051 0.174485 0.665527 0.161 Uiso 1 1 calc R . . . .
H46B H 0.569617 0.223343 0.648131 0.161 Uiso 1 1 calc R . . . .
H46C H 0.648829 0.211804 0.601928 0.161 Uiso 1 1 calc R . . . .
C47 C 0.8027(18) 0.2674(17) 0.6609(13) 0.125(6) Uani 1 1 d . U . . .
H47A H 0.819930 0.220993 0.678659 0.187 Uiso 1 1 calc R . . . .
H47B H 0.814791 0.266623 0.618799 0.187 Uiso 1 1 calc R . . . .
H47C H 0.840001 0.305321 0.680680 0.187 Uiso 1 1 calc R . . . .
C48 C 0.6656(18) 0.3527(13) 0.6416(10) 0.099(5) Uani 1 1 d . U . . .
H48A H 0.665503 0.348598 0.598472 0.148 Uiso 1 1 calc R . . . .
H48B H 0.603418 0.367702 0.652867 0.148 Uiso 1 1 calc R . . . .
H48C H 0.712310 0.388355 0.655356 0.148 Uiso 1 1 calc R . . . .
C49 C 0.4358(13) 0.3654(11) 0.7720(9) 0.066(3) Uani 1 1 d . U . . .
C50 C 0.3549(13) 0.3095(12) 0.7555(10) 0.084(5) Uani 1 1 d . U . . .
H50A H 0.355500 0.297439 0.713443 0.126 Uiso 1 1 calc R . . . .
H50B H 0.365164 0.265929 0.779163 0.126 Uiso 1 1 calc R . . . .
H50C H 0.294140 0.330432 0.763694 0.126 Uiso 1 1 calc R . . . .
C51 C 0.4385(15) 0.4323(11) 0.7288(9) 0.079(5) Uani 1 1 d . U . . .
H51A H 0.434259 0.415643 0.687711 0.118 Uiso 1 1 calc R . . . .
H51B H 0.385509 0.464084 0.735445 0.118 Uiso 1 1 calc R . . . .
H51C H 0.497393 0.458542 0.736470 0.118 Uiso 1 1 calc R . . . .
C52 C 0.4419(16) 0.3873(13) 0.8334(9) 0.085(5) Uani 1 1 d . U . . .
H52A H 0.385827 0.414831 0.841928 0.127 Uiso 1 1 calc R . . . .
H52B H 0.446263 0.344819 0.858765 0.127 Uiso 1 1 calc R . . . .
H52C H 0.497729 0.417181 0.841036 0.127 Uiso 1 1 calc R . . . .
C61 C 0.7556(17) 0.8876(11) 0.8071(9) 0.073(3) Uani 1 1 d . U . . .
C62 C 0.7343(18) 0.9619(11) 0.8268(9) 0.091(5) Uani 1 1 d . U . . .
H62A H 0.759921 0.968847 0.867397 0.136 Uiso 1 1 calc R . . . .
H62B H 0.762899 0.996469 0.800706 0.136 Uiso 1 1 calc R . . . .
H62C H 0.666277 0.969019 0.825077 0.136 Uiso 1 1 calc R . . . .
C63 C 0.7130(16) 0.8271(11) 0.8384(9) 0.078(5) Uani 1 1 d . U . . .
H63A H 0.738989 0.825433 0.879329 0.117 Uiso 1 1 calc R . . . .
H63B H 0.644898 0.833774 0.838039 0.117 Uiso 1 1 calc R . . . .
H63C H 0.726874 0.782017 0.818497 0.117 Uiso 1 1 calc R . . . .
C64 C 0.8614(17) 0.8738(12) 0.7972(11) 0.092(5) Uani 1 1 d . U . . .
H64A H 0.897190 0.873563 0.835438 0.138 Uiso 1 1 calc R . . . .
H64B H 0.868356 0.827402 0.777736 0.138 Uiso 1 1 calc R . . . .
H64C H 0.885170 0.911838 0.772290 0.138 Uiso 1 1 calc R . . . .
C65 C 0.5208(16) 0.8421(14) 0.6602(14) 0.104(4) Uani 1 1 d . U . . .
C66 C 0.4717(18) 0.8307(15) 0.5995(13) 0.124(6) Uani 1 1 d . U . . .
H66A H 0.405241 0.820341 0.603958 0.187 Uiso 1 1 calc R . . . .
H66B H 0.477578 0.874044 0.575661 0.187 Uiso 1 1 calc R . . . .
H66C H 0.500783 0.790274 0.579907 0.187 Uiso 1 1 calc R . . . .
C67 C 0.4734(17) 0.9109(13) 0.6801(13) 0.116(6) Uani 1 1 d . U . . .
H67A H 0.407723 0.900947 0.687334 0.173 Uiso 1 1 calc R . . . .
H67B H 0.505900 0.928541 0.716472 0.173 Uiso 1 1 calc R . . . .
H67C H 0.476309 0.947368 0.649087 0.173 Uiso 1 1 calc R . . . .
C68 C 0.5047(17) 0.7772(14) 0.6988(12) 0.115(6) Uani 1 1 d . U . . .
H68A H 0.437325 0.771443 0.703554 0.172 Uiso 1 1 calc R . . . .
H68B H 0.529002 0.734268 0.680057 0.172 Uiso 1 1 calc R . . . .
H68C H 0.537258 0.784030 0.737603 0.172 Uiso 1 1 calc R . . . .
C69 C 0.7994(15) 0.9559(8) 0.6153(9) 0.065(3) Uani 1 1 d . U . . .
C70 C 0.7407(17) 1.0098(12) 0.6465(10) 0.099(5) Uani 1 1 d . U . . .
H70A H 0.748997 1.057378 0.629225 0.148 Uiso 1 1 calc R . . . .
H70B H 0.674428 0.996073 0.641814 0.148 Uiso 1 1 calc R . . . .
H70C H 0.760490 1.010987 0.688564 0.148 Uiso 1 1 calc R . . . .
C71 C 0.7749(16) 0.9533(10) 0.5496(9) 0.080(5) Uani 1 1 d . U . . .
H71A H 0.779126 1.001618 0.532991 0.120 Uiso 1 1 calc R . . . .
H71B H 0.818754 0.921550 0.530624 0.120 Uiso 1 1 calc R . . . .
H71C H 0.710838 0.935166 0.542482 0.120 Uiso 1 1 calc R . . . .
C72 C 0.9089(16) 0.9747(11) 0.6251(11) 0.091(5) Uani 1 1 d . U . . .
H72A H 0.920050 1.023448 0.611033 0.136 Uiso 1 1 calc R . . . .
H72B H 0.927829 0.971519 0.667269 0.136 Uiso 1 1 calc R . . . .
H72C H 0.945684 0.940701 0.603013 0.136 Uiso 1 1 calc R . . . .
C81 C 1.1179(13) 0.7776(12) 0.7206(9) 0.068(3) Uani 1 1 d . U . . .
C82 C 1.2202(14) 0.8043(13) 0.7275(11) 0.098(5) Uani 1 1 d . U . . .
H82A H 1.223446 0.846793 0.752903 0.147 Uiso 1 1 calc R . . . .
H82B H 1.260098 0.766494 0.745337 0.147 Uiso 1 1 calc R . . . .
H82C H 1.242055 0.816625 0.688552 0.147 Uiso 1 1 calc R . . . .
C83 C 1.0516(14) 0.8342(10) 0.6939(9) 0.070(4) Uani 1 1 d . U . . .
H83A H 1.051489 0.875842 0.720200 0.105 Uiso 1 1 calc R . . . .
H83B H 1.072499 0.848769 0.655305 0.105 Uiso 1 1 calc R . . . .
H83C H 0.988104 0.814332 0.689114 0.105 Uiso 1 1 calc R . . . .
C84 C 1.0849(16) 0.7536(12) 0.7794(9) 0.084(5) Uani 1 1 d . U . . .
H84A H 1.083056 0.794794 0.806108 0.126 Uiso 1 1 calc R . . . .
H84B H 1.021968 0.732852 0.773798 0.126 Uiso 1 1 calc R . . . .
H84C H 1.128187 0.717481 0.796616 0.126 Uiso 1 1 calc R . . . .
C85 C 1.0901(12) 0.7282(9) 0.5250(7) 0.052(3) Uani 1 1 d . U . . .
C86 C 1.0438(13) 0.7875(10) 0.4854(8) 0.066(4) Uani 1 1 d . U . . .
H86A H 1.083662 0.797877 0.452693 0.099 Uiso 1 1 calc R . . . .
H86B H 0.982207 0.771120 0.469604 0.099 Uiso 1 1 calc R . . . .
H86C H 1.036374 0.830986 0.508890 0.099 Uiso 1 1 calc R . . . .
C87 C 1.1862(12) 0.7536(10) 0.5496(8) 0.061(4) Uani 1 1 d . U . . .
H87A H 1.227630 0.760009 0.516997 0.092 Uiso 1 1 calc R . . . .
H87B H 1.179465 0.799272 0.570192 0.092 Uiso 1 1 calc R . . . .
H87C H 1.213133 0.717801 0.577229 0.092 Uiso 1 1 calc R . . . .
C88 C 1.0988(15) 0.6579(10) 0.4864(9) 0.079(5) Uani 1 1 d . U . . .
H88A H 1.142869 0.666413 0.455582 0.119 Uiso 1 1 calc R . . . .
H88B H 1.121848 0.618392 0.511776 0.119 Uiso 1 1 calc R . . . .
H88C H 1.037196 0.645433 0.468043 0.119 Uiso 1 1 calc R . . . .
C89 C 1.1370(17) 0.5437(13) 0.6579(11) 0.093(4) Uani 1 1 d . U . . .
C90 C 1.2416(18) 0.5670(16) 0.6508(12) 0.128(6) Uani 1 1 d . U . . .
H90A H 1.283770 0.534503 0.673546 0.193 Uiso 1 1 calc R . . . .
H90B H 1.255424 0.565024 0.609002 0.193 Uiso 1 1 calc R . . . .
H90C H 1.250864 0.616036 0.665495 0.193 Uiso 1 1 calc R . . . .
C91 C 1.112(2) 0.4712(14) 0.6306(12) 0.121(6) Uani 1 1 d . U . . .
H91A H 1.147405 0.433536 0.652438 0.182 Uiso 1 1 calc R . . . .
H91B H 1.044965 0.462488 0.632495 0.182 Uiso 1 1 calc R . . . .
H91C H 1.128953 0.470741 0.589237 0.182 Uiso 1 1 calc R . . . .
C92 C 1.1179(16) 0.5450(12) 0.7231(9) 0.091(5) Uani 1 1 d . U . . .
H92A H 1.157122 0.509102 0.744178 0.136 Uiso 1 1 calc R . . . .
H92B H 1.132577 0.592616 0.739362 0.136 Uiso 1 1 calc R . . . .
H92C H 1.051627 0.534148 0.727907 0.136 Uiso 1 1 calc R . . . .
C101 C 0.6781(16) 0.7368(10) 0.4389(8) 0.071(3) Uani 1 1 d . U . . .
C102 C 0.6036(15) 0.7921(10) 0.4496(9) 0.078(5) Uani 1 1 d . U . . .
H10G H 0.581483 0.813512 0.411877 0.117 Uiso 1 1 calc R . . . .
H10H H 0.551005 0.769040 0.467988 0.117 Uiso 1 1 calc R . . . .
H10I H 0.630154 0.829508 0.475882 0.117 Uiso 1 1 calc R . . . .
C103 C 0.7700(16) 0.7717(12) 0.4151(8) 0.087(5) Uani 1 1 d . U . . .
H10J H 0.755107 0.793490 0.376360 0.130 Uiso 1 1 calc R . . . .
H10K H 0.793827 0.808630 0.442846 0.130 Uiso 1 1 calc R . . . .
H10L H 0.817889 0.734643 0.411443 0.130 Uiso 1 1 calc R . . . .
C104 C 0.6356(16) 0.6772(10) 0.3956(8) 0.078(5) Uani 1 1 d . U . . .
H10M H 0.615701 0.699121 0.357678 0.117 Uiso 1 1 calc R . . . .
H10N H 0.683353 0.640717 0.389460 0.117 Uiso 1 1 calc R . . . .
H10O H 0.581519 0.654966 0.412988 0.117 Uiso 1 1 calc R . . . .
C105 C 0.7988(18) 0.5132(15) 0.4821(11) 0.097(4) Uani 1 1 d . U . . .
C106 C 0.888(2) 0.5559(16) 0.4892(14) 0.136(6) Uani 1 1 d . U . . .
H10P H 0.941440 0.524097 0.485147 0.204 Uiso 1 1 calc R . . . .
H10Q H 0.887337 0.593038 0.458637 0.204 Uiso 1 1 calc R . . . .
H10R H 0.891958 0.578325 0.528288 0.204 Uiso 1 1 calc R . . . .
C107 C 0.792(2) 0.4814(14) 0.4237(12) 0.126(6) Uani 1 1 d . U . . .
H10S H 0.844273 0.447632 0.420028 0.189 Uiso 1 1 calc R . . . .
H10T H 0.732616 0.455977 0.417677 0.189 Uiso 1 1 calc R . . . .
H10U H 0.796083 0.519151 0.393858 0.189 Uiso 1 1 calc R . . . .
C108 C 0.801(2) 0.4580(14) 0.5305(12) 0.118(6) Uani 1 1 d . U . . .
H10V H 0.852406 0.424507 0.525455 0.177 Uiso 1 1 calc R . . . .
H10W H 0.809458 0.481763 0.568947 0.177 Uiso 1 1 calc R . . . .
H10X H 0.741158 0.431630 0.528598 0.177 Uiso 1 1 calc R . . . .
C109 C 0.5060(16) 0.5772(14) 0.5472(11) 0.127(5) Uani 1 1 d D U . . .
C110 C 0.4189(15) 0.6204(13) 0.5288(11) 0.124(7) Uani 1 1 d D U . . .
H11G H 0.362928 0.594281 0.539684 0.186 Uiso 1 1 calc R . . . .
H11H H 0.421467 0.666920 0.548843 0.186 Uiso 1 1 calc R . . . .
H11I H 0.415998 0.627853 0.485903 0.186 Uiso 1 1 calc R . . . .
C111 C 0.4865(19) 0.4971(13) 0.5392(13) 0.155(7) Uani 1 1 d D U . . .
H11J H 0.431811 0.483812 0.560930 0.233 Uiso 1 1 calc R . . . .
H11K H 0.474071 0.486553 0.497117 0.233 Uiso 1 1 calc R . . . .
H11L H 0.541226 0.469683 0.554392 0.233 Uiso 1 1 calc R . . . .
C112 C 0.5161(18) 0.5840(15) 0.6176(10) 0.146(7) Uani 1 1 d D U . . .
H11M H 0.471143 0.551905 0.635178 0.219 Uiso 1 1 calc R . . . .
H11N H 0.579963 0.570806 0.631709 0.219 Uiso 1 1 calc R . . . .
H11O H 0.503469 0.633529 0.629163 0.219 Uiso 1 1 calc R . . . .
C201 C 0.8102(11) 0.5811(11) 0.2418(9) 0.129(5) Uani 1 1 d D U . . .
C202 C 0.8510(15) 0.6304(10) 0.2834(7) 0.129(5) Uani 1 1 d G U . . .
H202 H 0.812529 0.655293 0.309346 0.155 Uiso 1 1 calc R . . . .
C203 C 0.9492(16) 0.6424(9) 0.2863(7) 0.130(5) Uani 1 1 d G U . . .
H203 H 0.976502 0.675377 0.314116 0.156 Uiso 1 1 calc R . . . .
C204 C 1.0067(11) 0.6052(11) 0.2475(9) 0.132(5) Uani 1 1 d G U . . .
H204 H 1.072381 0.613207 0.249386 0.158 Uiso 1 1 calc R . . . .
C205 C 0.9659(16) 0.5559(10) 0.2058(7) 0.132(5) Uani 1 1 d G U . . .
H205 H 1.004289 0.530952 0.179887 0.158 Uiso 1 1 calc R . . . .
C206 C 0.8676(16) 0.5438(9) 0.2030(7) 0.131(5) Uani 1 1 d G U . . .
H206 H 0.840316 0.510866 0.175116 0.158 Uiso 1 1 calc R . . . .
C207 C 0.7039(18) 0.5674(17) 0.2385(13) 0.141(7) Uani 1 1 d D U . . .
H20A H 0.687975 0.532144 0.207548 0.212 Uiso 1 1 calc R . . . .
H20B H 0.685304 0.549098 0.276627 0.212 Uiso 1 1 calc R . . . .
H20C H 0.670655 0.612344 0.229341 0.212 Uiso 1 1 calc R . . . .


_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
U1 U2 3.6358(7) . ?
U1 K1 3.604(3) . ?
U1 O1 2.221(8) . ?
U1 O2A 2.126(11) . ?
U1 O21 2.208(8) . ?
U1 O41 2.208(9) . ?
U1 N1 2.540(19) . ?
U1 N2 2.57(2) . ?
U2 K2 3.607(3) . ?
U2 O2A 2.165(12) . ?
U2 O61 2.228(9) . ?
U2 O81 2.213(9) . ?
U2 O101 2.205(9) . ?
U2 N1 2.571(18) . ?
U2 N2 2.467(19) . ?
K1 Si1 3.502(5) . ?
K1 Si2 3.500(5) . ?
K1 Si3 3.425(5) . ?
K1 O1 2.955(9) . ?
K1 O4 2.679(9) . ?
K1 O21 2.977(9) . ?
K1 O23 2.657(9) . ?
K1 O41 2.907(10) . ?
K1 O42 2.691(11) . ?
K2 Si4 3.466(5) . ?
K2 Si5 3.474(5) . ?
K2 Si6 3.458(5) . ?
K2 O61 3.026(9) . ?
K2 O64 2.694(11) . ?
K2 O81 2.884(9) . ?
K2 O83 2.677(11) . ?
K2 O101 2.935(9) . ?
K2 O102 2.684(12) . ?
Si1 O1 1.598(9) . ?
Si1 O2 1.636(10) . ?
Si1 O3 1.624(10) . ?
Si1 O4 1.660(9) . ?
Si2 O21 1.609(9) . ?
Si2 O22 1.621(10) . ?
Si2 O23 1.648(9) . ?
Si2 O24 1.634(10) . ?
Si3 O41 1.601(10) . ?
Si3 O42 1.629(11) . ?
Si3 O43 1.640(13) . ?
Si3 O44 1.580(12) . ?
Si4 O61 1.586(10) . ?
Si4 O62 1.564(13) . ?
Si4 O63 1.595(14) . ?
Si4 O64 1.654(11) . ?
Si5 O81 1.614(10) . ?
Si5 O82 1.610(11) . ?
Si5 O83 1.663(10) . ?
Si5 O84 1.617(12) . ?
Si6 O101 1.605(9) . ?
Si6 O102 1.636(12) . ?
Si6 O103 1.573(14) . ?
Si6 O104 1.588(15) . ?
O1A C1A 1.22(2) . ?
O1B C2A 1.263(12) . ?
O2 C1 1.444(18) . ?
O3 C5 1.463(17) . ?
O4 C9 1.447(16) . ?
O22 C21 1.444(18) . ?
O23 C25 1.452(16) . ?
O24 C29 1.44(2) . ?
O42 C41 1.437(19) . ?
O43 C45 1.47(3) . ?
O44 C49 1.48(2) . ?
O62 C61 1.44(2) . ?
O63 C65 1.42(3) . ?
O64 C69 1.445(19) . ?
O82 C81 1.45(2) . ?
O83 C85 1.439(17) . ?
O84 C89 1.41(2) . ?
O102 C101 1.453(18) . ?
O103 C105 1.40(3) . ?
O104 C109 1.43(3) . ?
N1 C1A 1.149(19) . ?
N2 C2A 1.190(11) . ?
C1 C2 1.50(2) . ?
C1 C3 1.43(2) . ?
C1 C4 1.53(2) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C6 1.48(2) . ?
C5 C7 1.52(2) . ?
C5 C8 1.49(2) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10A 1.534(19) . ?
C9 C10B 1.521(19) . ?
C9 C11A 1.497(19) . ?
C9 C11B 1.520(19) . ?
C9 C12A 1.510(19) . ?
C9 C12B 1.526(19) . ?
C10A H10A 0.9600 . ?
C10A H10B 0.9600 . ?
C10A H10C 0.9600 . ?
C10B H10D 0.9600 . ?
C10B H10E 0.9600 . ?
C10B H10F 0.9600 . ?
C11A H11A 0.9600 . ?
C11A H11B 0.9600 . ?
C11A H11C 0.9600 . ?
C11B H11D 0.9600 . ?
C11B H11E 0.9600 . ?
C11B H11F 0.9600 . ?
C12A H12A 0.9600 . ?
C12A H12B 0.9600 . ?
C12A H12C 0.9600 . ?
C12B H12D 0.9600 . ?
C12B H12E 0.9600 . ?
C12B H12F 0.9600 . ?
C21 C22 1.50(3) . ?
C21 C23 1.51(3) . ?
C21 C24 1.51(3) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.54(2) . ?
C25 C27 1.55(2) . ?
C25 C28 1.50(2) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.49(2) . ?
C29 C31 1.46(3) . ?
C29 C32 1.52(3) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C41 C42 1.58(3) . ?
C41 C43 1.42(3) . ?
C41 C44 1.44(2) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 C46 1.49(3) . ?
C45 C47 1.63(3) . ?
C45 C48 1.44(3) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 C50 1.55(3) . ?
C49 C51 1.56(3) . ?
C49 C52 1.42(3) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C61 C62 1.46(3) . ?
C61 C63 1.45(3) . ?
C61 C64 1.53(3) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 C66 1.49(3) . ?
C65 C67 1.50(3) . ?
C65 C68 1.49(3) . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 C70 1.48(2) . ?
C69 C71 1.48(3) . ?
C69 C72 1.57(3) . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C81 C82 1.51(3) . ?
C81 C83 1.49(3) . ?
C81 C84 1.48(3) . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9600 . ?
C83 H83A 0.9600 . ?
C83 H83B 0.9600 . ?
C83 H83C 0.9600 . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
C85 C86 1.52(2) . ?
C85 C87 1.49(2) . ?
C85 C88 1.55(2) . ?
C86 H86A 0.9600 . ?
C86 H86B 0.9600 . ?
C86 H86C 0.9600 . ?
C87 H87A 0.9600 . ?
C87 H87B 0.9600 . ?
C87 H87C 0.9600 . ?
C88 H88A 0.9600 . ?
C88 H88B 0.9600 . ?
C88 H88C 0.9600 . ?
C89 C90 1.54(3) . ?
C89 C91 1.49(3) . ?
C89 C92 1.49(3) . ?
C90 H90A 0.9600 . ?
C90 H90B 0.9600 . ?
C90 H90C 0.9600 . ?
C91 H91A 0.9600 . ?
C91 H91B 0.9600 . ?
C91 H91C 0.9600 . ?
C92 H92A 0.9600 . ?
C92 H92B 0.9600 . ?
C92 H92C 0.9600 . ?
C101 C102 1.48(3) . ?
C101 C103 1.56(3) . ?
C101 C104 1.55(2) . ?
C102 H10G 0.9600 . ?
C102 H10H 0.9600 . ?
C102 H10I 0.9600 . ?
C103 H10J 0.9600 . ?
C103 H10K 0.9600 . ?
C103 H10L 0.9600 . ?
C104 H10M 0.9600 . ?
C104 H10N 0.9600 . ?
C104 H10O 0.9600 . ?
C105 C106 1.47(3) . ?
C105 C107 1.42(3) . ?
C105 C108 1.47(3) . ?
C106 H10P 0.9600 . ?
C106 H10Q 0.9600 . ?
C106 H10R 0.9600 . ?
C107 H10S 0.9600 . ?
C107 H10T 0.9600 . ?
C107 H10U 0.9600 . ?
C108 H10V 0.9600 . ?
C108 H10W 0.9600 . ?
C108 H10X 0.9600 . ?
C109 C110 1.49(2) . ?
C109 C111 1.50(2) . ?
C109 C112 1.57(2) . ?
C110 H11G 0.9600 . ?
C110 H11H 0.9600 . ?
C110 H11I 0.9600 . ?
C111 H11J 0.9600 . ?
C111 H11K 0.9600 . ?
C111 H11L 0.9600 . ?
C112 H11M 0.9600 . ?
C112 H11N 0.9600 . ?
C112 H11O 0.9600 . ?
C201 C202 1.3900 . ?
C201 C206 1.3900 . ?
C201 C207 1.51(2) . ?
C202 H202 0.9300 . ?
C202 C203 1.3900 . ?
C203 H203 0.9300 . ?
C203 C204 1.3900 . ?
C204 H204 0.9300 . ?
C204 C205 1.3900 . ?
C205 H205 0.9300 . ?
C205 C206 1.3900 . ?
C206 H206 0.9300 . ?
C207 H20A 0.9600 . ?
C207 H20B 0.9600 . ?
C207 H20C 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
K1 U1 U2 177.89(5) . . ?
O1 U1 U2 123.8(2) . . ?
O1 U1 K1 55.0(2) . . ?
O1 U1 N1 101.2(5) . . ?
O1 U1 N2 166.4(5) . . ?
O2A U1 U2 32.4(3) . . ?
O2A U1 K1 145.5(3) . . ?
O2A U1 O1 103.1(4) . . ?
O2A U1 O21 158.8(4) . . ?
O2A U1 O41 105.8(4) . . ?
O2A U1 N1 68.4(6) . . ?
O2A U1 N2 65.7(6) . . ?
O21 U1 U2 126.6(2) . . ?
O21 U1 K1 55.5(2) . . ?
O21 U1 O1 89.6(3) . . ?
O21 U1 O41 91.0(3) . . ?
O21 U1 N1 92.7(5) . . ?
O21 U1 N2 99.0(5) . . ?
O41 U1 U2 125.3(2) . . ?
O41 U1 K1 53.7(2) . . ?
O41 U1 O1 89.5(4) . . ?
O41 U1 N1 168.7(5) . . ?
O41 U1 N2 100.9(5) . . ?
N1 U1 U2 45.0(4) . . ?
N1 U1 K1 136.1(4) . . ?
N1 U1 N2 68.0(6) . . ?
N2 U1 U2 42.7(4) . . ?
N2 U1 K1 138.6(4) . . ?
K2 U2 U1 176.48(6) . . ?
O2A U2 U1 31.8(3) . . ?
O2A U2 K2 150.8(3) . . ?
O2A U2 O61 108.9(4) . . ?
O2A U2 O81 155.7(4) . . ?
O2A U2 O101 105.1(4) . . ?
O2A U2 N1 67.3(6) . . ?
O2A U2 N2 67.1(6) . . ?
O61 U2 U1 126.5(2) . . ?
O61 U2 K2 56.7(2) . . ?
O61 U2 N1 99.7(5) . . ?
O61 U2 N2 168.7(5) . . ?
O81 U2 U1 124.1(2) . . ?
O81 U2 K2 53.1(2) . . ?
O81 U2 O61 89.8(3) . . ?
O81 U2 N1 95.0(5) . . ?
O81 U2 N2 91.6(5) . . ?
O101 U2 U1 125.2(2) . . ?
O101 U2 K2 54.4(2) . . ?
O101 U2 O61 90.4(3) . . ?
O101 U2 O81 89.7(3) . . ?
O101 U2 N1 168.9(5) . . ?
O101 U2 N2 100.8(5) . . ?
N1 U2 U1 44.3(4) . . ?
N1 U2 K2 135.8(4) . . ?
N2 U2 U1 44.8(5) . . ?
N2 U2 K2 131.8(5) . . ?
N2 U2 N1 69.0(6) . . ?
Si1 K1 U1 64.83(8) . . ?
Si2 K1 U1 64.89(8) . . ?
Si2 K1 Si1 102.47(11) . . ?
Si3 K1 U1 65.45(8) . . ?
Si3 K1 Si1 103.24(12) . . ?
Si3 K1 Si2 104.73(12) . . ?
O1 K1 U1 37.99(17) . . ?
O1 K1 Si1 26.99(18) . . ?
O1 K1 Si2 84.4(2) . . ?
O1 K1 Si3 88.8(2) . . ?
O1 K1 O21 63.5(2) . . ?
O4 K1 U1 91.8(2) . . ?
O4 K1 Si1 27.22(19) . . ?
O4 K1 Si2 119.8(2) . . ?
O4 K1 Si3 114.5(2) . . ?
O4 K1 O1 54.2(3) . . ?
O4 K1 O21 112.2(3) . . ?
O4 K1 O41 105.3(3) . . ?
O4 K1 O42 126.6(4) . . ?
O21 K1 U1 37.70(16) . . ?
O21 K1 Si1 87.41(19) . . ?
O21 K1 Si2 27.27(17) . . ?
O21 K1 Si3 86.5(2) . . ?
O23 K1 U1 91.5(2) . . ?
O23 K1 Si1 113.5(2) . . ?
O23 K1 Si2 26.86(19) . . ?
O23 K1 Si3 122.3(2) . . ?
O23 K1 O1 104.3(3) . . ?
O23 K1 O4 118.7(3) . . ?
O23 K1 O21 54.1(2) . . ?
O23 K1 O41 113.6(3) . . ?
O23 K1 O42 114.5(3) . . ?
O41 K1 U1 37.76(18) . . ?
O41 K1 Si1 84.8(2) . . ?
O41 K1 Si2 88.9(2) . . ?
O41 K1 Si3 27.79(19) . . ?
O41 K1 O1 64.3(2) . . ?
O41 K1 O21 64.7(3) . . ?
O42 K1 U1 91.2(2) . . ?
O42 K1 Si1 126.3(3) . . ?
O42 K1 Si2 109.5(3) . . ?
O42 K1 Si3 27.7(2) . . ?
O42 K1 O1 116.3(3) . . ?
O42 K1 O21 101.9(3) . . ?
O42 K1 O41 54.7(3) . . ?
Si4 K2 U2 65.20(8) . . ?
Si4 K2 Si5 108.12(13) . . ?
Si5 K2 U2 64.82(9) . . ?
Si6 K2 U2 65.06(9) . . ?
Si6 K2 Si4 99.35(13) . . ?
Si6 K2 Si5 102.68(12) . . ?
O61 K2 U2 38.00(18) . . ?
O61 K2 Si4 27.21(19) . . ?
O61 K2 Si5 89.5(2) . . ?
O61 K2 Si6 84.5(2) . . ?
O64 K2 U2 90.4(2) . . ?
O64 K2 Si4 27.7(2) . . ?
O64 K2 Si5 112.4(3) . . ?
O64 K2 Si6 122.6(3) . . ?
O64 K2 O61 53.2(3) . . ?
O64 K2 O81 101.4(3) . . ?
O64 K2 O101 113.4(3) . . ?
O81 K2 U2 37.84(18) . . ?
O81 K2 Si4 87.0(2) . . ?
O81 K2 Si5 27.44(19) . . ?
O81 K2 Si6 89.5(2) . . ?
O81 K2 O61 64.0(3) . . ?
O81 K2 O101 64.7(3) . . ?
O83 K2 U2 91.2(2) . . ?
O83 K2 Si4 130.8(2) . . ?
O83 K2 Si5 27.7(2) . . ?
O83 K2 Si6 108.9(2) . . ?
O83 K2 O61 116.6(3) . . ?
O83 K2 O64 123.4(4) . . ?
O83 K2 O81 54.9(3) . . ?
O83 K2 O101 101.1(3) . . ?
O83 K2 O102 119.3(4) . . ?
O101 K2 U2 37.65(17) . . ?
O101 K2 Si4 85.9(2) . . ?
O101 K2 Si5 84.31(19) . . ?
O101 K2 Si6 27.55(18) . . ?
O101 K2 O61 63.7(3) . . ?
O102 K2 U2 91.0(3) . . ?
O102 K2 Si4 104.3(3) . . ?
O102 K2 Si5 124.4(3) . . ?
O102 K2 Si6 27.4(2) . . ?
O102 K2 O61 100.7(4) . . ?
O102 K2 O64 117.2(4) . . ?
O102 K2 O81 116.4(3) . . ?
O102 K2 O101 54.4(3) . . ?
O1 Si1 K1 57.1(3) . . ?
O1 Si1 O2 112.9(5) . . ?
O1 Si1 O3 114.7(5) . . ?
O1 Si1 O4 104.6(5) . . ?
O2 Si1 K1 124.3(4) . . ?
O2 Si1 O4 106.4(5) . . ?
O3 Si1 K1 128.3(4) . . ?
O3 Si1 O2 106.3(5) . . ?
O3 Si1 O4 111.8(5) . . ?
O4 Si1 K1 47.6(3) . . ?
O21 Si2 K1 57.9(3) . . ?
O21 Si2 O22 114.4(5) . . ?
O21 Si2 O23 104.6(5) . . ?
O21 Si2 O24 112.7(5) . . ?
O22 Si2 K1 125.8(4) . . ?
O22 Si2 O23 105.8(5) . . ?
O22 Si2 O24 107.2(6) . . ?
O23 Si2 K1 46.7(3) . . ?
O24 Si2 K1 125.6(4) . . ?
O24 Si2 O23 112.1(5) . . ?
O41 Si3 K1 57.8(4) . . ?
O41 Si3 O42 105.9(5) . . ?
O41 Si3 O43 112.5(7) . . ?
O42 Si3 K1 50.2(4) . . ?
O42 Si3 O43 98.3(8) . . ?
O43 Si3 K1 127.7(6) . . ?
O44 Si3 K1 122.8(5) . . ?
O44 Si3 O41 117.2(6) . . ?
O44 Si3 O42 113.9(7) . . ?
O44 Si3 O43 107.4(7) . . ?
O61 Si4 K2 60.7(4) . . ?
O61 Si4 O63 112.9(7) . . ?
O61 Si4 O64 105.5(5) . . ?
O62 Si4 K2 152.3(6) . . ?
O62 Si4 O61 115.8(6) . . ?
O62 Si4 O63 106.1(9) . . ?
O62 Si4 O64 114.6(7) . . ?
O63 Si4 K2 99.7(7) . . ?
O63 Si4 O64 101.1(8) . . ?
O64 Si4 K2 49.2(4) . . ?
O81 Si5 K2 55.4(3) . . ?
O81 Si5 O83 103.3(5) . . ?
O81 Si5 O84 114.7(6) . . ?
O82 Si5 K2 122.6(5) . . ?
O82 Si5 O81 114.3(6) . . ?
O82 Si5 O83 112.0(6) . . ?
O82 Si5 O84 106.1(7) . . ?
O83 Si5 K2 48.4(4) . . ?
O84 Si5 K2 130.3(6) . . ?
O84 Si5 O83 106.4(6) . . ?
O101 Si6 K2 57.8(3) . . ?
O101 Si6 O102 105.4(5) . . ?
O102 Si6 K2 49.0(4) . . ?
O103 Si6 K2 120.2(7) . . ?
O103 Si6 O101 116.1(7) . . ?
O103 Si6 O102 110.3(8) . . ?
O103 Si6 O104 108.3(10) . . ?
O104 Si6 K2 128.7(8) . . ?
O104 Si6 O101 114.8(7) . . ?
O104 Si6 O102 100.6(9) . . ?
U1 O1 K1 87.1(3) . . ?
Si1 O1 U1 172.0(6) . . ?
Si1 O1 K1 96.0(4) . . ?
C1 O2 Si1 132.2(9) . . ?
U1 O2A U2 115.8(6) . . ?
C5 O3 Si1 133.1(9) . . ?
Si1 O4 K1 105.2(4) . . ?
C9 O4 K1 123.1(7) . . ?
C9 O4 Si1 131.5(8) . . ?
U1 O21 K1 86.8(3) . . ?
Si2 O21 U1 174.2(6) . . ?
Si2 O21 K1 94.8(4) . . ?
C21 O22 Si2 133.6(12) . . ?
Si2 O23 K1 106.4(4) . . ?
C25 O23 K1 122.0(8) . . ?
C25 O23 Si2 130.9(8) . . ?
C29 O24 Si2 135.3(10) . . ?
U1 O41 K1 88.5(3) . . ?
Si3 O41 U1 173.1(7) . . ?
Si3 O41 K1 94.4(4) . . ?
Si3 O42 K1 102.1(5) . . ?
C41 O42 K1 124.2(11) . . ?
C41 O42 Si3 132.3(11) . . ?
C45 O43 Si3 128.7(15) . . ?
C49 O44 Si3 131.5(11) . . ?
U2 O61 K2 85.3(3) . . ?
Si4 O61 U2 176.9(6) . . ?
Si4 O61 K2 92.0(4) . . ?
C61 O62 Si4 141.6(13) . . ?
C65 O63 Si4 136.0(17) . . ?
Si4 O64 K2 103.1(5) . . ?
C69 O64 K2 120.5(9) . . ?
C69 O64 Si4 131.7(11) . . ?
U2 O81 K2 89.1(3) . . ?
Si5 O81 U2 165.7(6) . . ?
Si5 O81 K2 97.1(4) . . ?
C81 O82 Si5 133.4(11) . . ?
Si5 O83 K2 103.9(4) . . ?
C85 O83 K2 126.1(9) . . ?
C85 O83 Si5 130.0(10) . . ?
C89 O84 Si5 133.0(15) . . ?
U2 O101 K2 88.0(3) . . ?
Si6 O101 U2 172.4(6) . . ?
Si6 O101 K2 94.7(4) . . ?
Si6 O102 K2 103.7(5) . . ?
C101 O102 K2 123.3(10) . . ?
C101 O102 Si6 132.5(11) . . ?
C105 O103 Si6 142.9(16) . . ?
C109 O104 Si6 133.7(17) . . ?
U1 N1 U2 90.7(6) . . ?
C1A N1 U1 130.9(18) . . ?
C1A N1 U2 137.6(17) . . ?
U2 N2 U1 92.5(7) . . ?
C2A N2 U1 117.3(18) . . ?
C2A N2 U2 148.9(19) . . ?
O2 C1 C2 108.4(14) . . ?
O2 C1 C4 105.1(14) . . ?
C2 C1 C4 105.8(16) . . ?
C3 C1 O2 113.6(13) . . ?
C3 C1 C2 115.2(18) . . ?
C3 C1 C4 107.9(17) . . ?
N1 C1A O1A 171(3) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N2 C2A O1B 156(3) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O3 C5 C6 106.0(13) . . ?
O3 C5 C7 105.3(13) . . ?
O3 C5 C8 109.3(14) . . ?
C6 C5 C7 111.7(17) . . ?
C6 C5 C8 112.8(15) . . ?
C8 C5 C7 111.4(15) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O4 C9 C10A 112.2(14) . . ?
O4 C9 C10B 106.3(14) . . ?
O4 C9 C11A 106.7(15) . . ?
O4 C9 C11B 115.4(15) . . ?
O4 C9 C12A 107.5(14) . . ?
O4 C9 C12B 107.4(14) . . ?
C10B C9 C12B 108.5(13) . . ?
C11A C9 C10A 110.0(14) . . ?
C11A C9 C12A 111.7(14) . . ?
C11B C9 C10B 109.6(14) . . ?
C11B C9 C12B 109.3(13) . . ?
C12A C9 C10A 108.7(13) . . ?
C9 C10A H10A 109.5 . . ?
C9 C10A H10B 109.5 . . ?
C9 C10A H10C 109.5 . . ?
H10A C10A H10B 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C9 C10B H10D 109.5 . . ?
C9 C10B H10E 109.5 . . ?
C9 C10B H10F 109.5 . . ?
H10D C10B H10E 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C9 C11A H11A 109.5 . . ?
C9 C11A H11B 109.5 . . ?
C9 C11A H11C 109.5 . . ?
H11A C11A H11B 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C9 C11B H11D 109.5 . . ?
C9 C11B H11E 109.5 . . ?
C9 C11B H11F 109.5 . . ?
H11D C11B H11E 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C9 C12A H12A 109.5 . . ?
C9 C12A H12B 109.5 . . ?
C9 C12A H12C 109.5 . . ?
H12A C12A H12B 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C9 C12B H12D 109.5 . . ?
C9 C12B H12E 109.5 . . ?
C9 C12B H12F 109.5 . . ?
H12D C12B H12E 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
O22 C21 C22 108.7(14) . . ?
O22 C21 C23 105.3(16) . . ?
O22 C21 C24 108.9(14) . . ?
C22 C21 C23 118.1(17) . . ?
C22 C21 C24 108.1(18) . . ?
C23 C21 C24 107.5(17) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O23 C25 C26 109.0(11) . . ?
O23 C25 C27 110.7(12) . . ?
O23 C25 C28 106.9(11) . . ?
C26 C25 C27 110.6(13) . . ?
C28 C25 C26 109.8(14) . . ?
C28 C25 C27 109.7(13) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O24 C29 C30 110.2(15) . . ?
O24 C29 C31 112.2(15) . . ?
O24 C29 C32 107.3(15) . . ?
C30 C29 C32 107.1(17) . . ?
C31 C29 C30 112.8(18) . . ?
C31 C29 C32 106.9(17) . . ?
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 . . ?
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 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O42 C41 C42 104.2(16) . . ?
O42 C41 C44 115.3(15) . . ?
C43 C41 O42 109.9(17) . . ?
C43 C41 C42 100.3(18) . . ?
C43 C41 C44 113.7(19) . . ?
C44 C41 C42 112.0(19) . . ?
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 . . ?
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 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O43 C45 C46 109(2) . . ?
O43 C45 C47 97.3(18) . . ?
C46 C45 C47 106.3(19) . . ?
C48 C45 O43 116.1(18) . . ?
C48 C45 C46 118(2) . . ?
C48 C45 C47 108(2) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O44 C49 C50 100.6(15) . . ?
O44 C49 C51 103.0(15) . . ?
C50 C49 C51 114.5(16) . . ?
C52 C49 O44 111.4(16) . . ?
C52 C49 C50 114.5(19) . . ?
C52 C49 C51 111.6(18) . . ?
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 . . ?
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 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O62 C61 C62 102.4(17) . . ?
O62 C61 C63 106.0(18) . . ?
O62 C61 C64 102.4(16) . . ?
C62 C61 C64 114(2) . . ?
C63 C61 C62 117.9(18) . . ?
C63 C61 C64 111.8(18) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O63 C65 C66 106(2) . . ?
O63 C65 C67 109(2) . . ?
O63 C65 C68 115.3(19) . . ?
C66 C65 C67 101(2) . . ?
C68 C65 C66 109(2) . . ?
C68 C65 C67 115(3) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
O64 C69 C70 113.9(15) . . ?
O64 C69 C71 107.3(15) . . ?
O64 C69 C72 104.2(15) . . ?
C70 C69 C72 110.6(18) . . ?
C71 C69 C70 112.2(18) . . ?
C71 C69 C72 108.2(17) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
O82 C81 C82 105.8(16) . . ?
O82 C81 C83 110.7(15) . . ?
O82 C81 C84 107.6(17) . . ?
C83 C81 C82 112.3(18) . . ?
C84 C81 C82 110.4(17) . . ?
C84 C81 C83 109.8(18) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C81 C84 H84A 109.5 . . ?
C81 C84 H84B 109.5 . . ?
C81 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
O83 C85 C86 104.3(13) . . ?
O83 C85 C87 112.1(14) . . ?
O83 C85 C88 111.1(12) . . ?
C86 C85 C88 108.4(15) . . ?
C87 C85 C86 109.5(14) . . ?
C87 C85 C88 111.1(15) . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C85 C87 H87A 109.5 . . ?
C85 C87 H87B 109.5 . . ?
C85 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C85 C88 H88A 109.5 . . ?
C85 C88 H88B 109.5 . . ?
C85 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
O84 C89 C90 104.3(18) . . ?
O84 C89 C91 105(2) . . ?
O84 C89 C92 113.8(17) . . ?
C91 C89 C90 114(2) . . ?
C92 C89 C90 109(2) . . ?
C92 C89 C91 111(2) . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C89 C91 H91A 109.5 . . ?
C89 C91 H91B 109.5 . . ?
C89 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C89 C92 H92A 109.5 . . ?
C89 C92 H92B 109.5 . . ?
C89 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
O102 C101 C102 107.4(16) . . ?
O102 C101 C103 104.4(15) . . ?
O102 C101 C104 111.3(13) . . ?
C102 C101 C103 112.2(16) . . ?
C102 C101 C104 109.3(17) . . ?
C104 C101 C103 111.9(17) . . ?
C101 C102 H10G 109.5 . . ?
C101 C102 H10H 109.5 . . ?
C101 C102 H10I 109.5 . . ?
H10G C102 H10H 109.5 . . ?
H10G C102 H10I 109.5 . . ?
H10H C102 H10I 109.5 . . ?
C101 C103 H10J 109.5 . . ?
C101 C103 H10K 109.5 . . ?
C101 C103 H10L 109.5 . . ?
H10J C103 H10K 109.5 . . ?
H10J C103 H10L 109.5 . . ?
H10K C103 H10L 109.5 . . ?
C101 C104 H10M 109.5 . . ?
C101 C104 H10N 109.5 . . ?
C101 C104 H10O 109.5 . . ?
H10M C104 H10N 109.5 . . ?
H10M C104 H10O 109.5 . . ?
H10N C104 H10O 109.5 . . ?
O103 C105 C106 106(2) . . ?
O103 C105 C107 110(2) . . ?
O103 C105 C108 111(2) . . ?
C106 C105 C108 108(2) . . ?
C107 C105 C106 109(2) . . ?
C107 C105 C108 113(2) . . ?
C105 C106 H10P 109.5 . . ?
C105 C106 H10Q 109.5 . . ?
C105 C106 H10R 109.5 . . ?
H10P C106 H10Q 109.5 . . ?
H10P C106 H10R 109.5 . . ?
H10Q C106 H10R 109.5 . . ?
C105 C107 H10S 109.5 . . ?
C105 C107 H10T 109.5 . . ?
C105 C107 H10U 109.5 . . ?
H10S C107 H10T 109.5 . . ?
H10S C107 H10U 109.5 . . ?
H10T C107 H10U 109.5 . . ?
C105 C108 H10V 109.5 . . ?
C105 C108 H10W 109.5 . . ?
C105 C108 H10X 109.5 . . ?
H10V C108 H10W 109.5 . . ?
H10V C108 H10X 109.5 . . ?
H10W C108 H10X 109.5 . . ?
O104 C109 C110 98(2) . . ?
O104 C109 C111 135(3) . . ?
O104 C109 C112 104.4(18) . . ?
C110 C109 C111 110.2(17) . . ?
C110 C109 C112 104.9(18) . . ?
C111 C109 C112 101.6(18) . . ?
C109 C110 H11G 109.5 . . ?
C109 C110 H11H 109.5 . . ?
C109 C110 H11I 109.5 . . ?
H11G C110 H11H 109.5 . . ?
H11G C110 H11I 109.5 . . ?
H11H C110 H11I 109.5 . . ?
C109 C111 H11J 109.5 . . ?
C109 C111 H11K 109.5 . . ?
C109 C111 H11L 109.5 . . ?
H11J C111 H11K 109.5 . . ?
H11J C111 H11L 109.5 . . ?
H11K C111 H11L 109.5 . . ?
C109 C112 H11M 109.5 . . ?
C109 C112 H11N 109.5 . . ?
C109 C112 H11O 109.5 . . ?
H11M C112 H11N 109.5 . . ?
H11M C112 H11O 109.5 . . ?
H11N C112 H11O 109.5 . . ?
C202 C201 C206 120.0 . . ?
C202 C201 C207 120(2) . . ?
C206 C201 C207 120(2) . . ?
C201 C202 H202 120.0 . . ?
C201 C202 C203 120.0 . . ?
C203 C202 H202 120.0 . . ?
C202 C203 H203 120.0 . . ?
C204 C203 C202 120.0 . . ?
C204 C203 H203 120.0 . . ?
C203 C204 H204 120.0 . . ?
C203 C204 C205 120.0 . . ?
C205 C204 H204 120.0 . . ?
C204 C205 H205 120.0 . . ?
C206 C205 C204 120.0 . . ?
C206 C205 H205 120.0 . . ?
C201 C206 H206 120.0 . . ?
C205 C206 C201 120.0 . . ?
C205 C206 H206 120.0 . . ?
C201 C207 H20A 109.5 . . ?
C201 C207 H20B 109.5 . . ?
C201 C207 H20C 109.5 . . ?
H20A C207 H20B 109.5 . . ?
H20A C207 H20C 109.5 . . ?
H20B C207 H20C 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
U1 N2 C2A O1B 172(8) . . . . ?
U2 N2 C2A O1B 10(13) . . . . ?
K1 Si1 O2 C1 -137.7(12) . . . . ?
K1 Si1 O3 C5 27.1(14) . . . . ?
K1 Si1 O4 C9 -175.7(13) . . . . ?
K1 Si2 O22 C21 -158.8(12) . . . . ?
K1 Si2 O23 C25 -170.6(13) . . . . ?
K1 Si2 O24 C29 19.2(17) . . . . ?
K1 Si3 O42 C41 167(2) . . . . ?
K1 Si3 O43 C45 -149.2(15) . . . . ?
K1 Si3 O44 C49 29.6(17) . . . . ?
K1 O4 C9 C10A 165.4(12) . . . . ?
K1 O4 C9 C10B -7.3(15) . . . . ?
K1 O4 C9 C11A 44.9(14) . . . . ?
K1 O4 C9 C11B -129.0(13) . . . . ?
K1 O4 C9 C12A -75.1(14) . . . . ?
K1 O4 C9 C12B 108.8(12) . . . . ?
K1 O23 C25 C26 -90.4(12) . . . . ?
K1 O23 C25 C27 147.8(10) . . . . ?
K1 O23 C25 C28 28.3(15) . . . . ?
K1 O42 C41 C42 21(2) . . . . ?
K1 O42 C41 C43 -86(2) . . . . ?
K1 O42 C41 C44 144.3(16) . . . . ?
K2 Si4 O62 C61 -45(3) . . . . ?
K2 Si4 O63 C65 132(2) . . . . ?
K2 Si4 O64 C69 154.7(19) . . . . ?
K2 Si5 O81 U2 115(2) . . . . ?
K2 Si5 O82 C81 25.9(17) . . . . ?
K2 Si5 O83 C85 179.1(14) . . . . ?
K2 Si5 O84 C89 -154.6(17) . . . . ?
K2 Si6 O102 C101 171(2) . . . . ?
K2 Si6 O103 C105 47(3) . . . . ?
K2 Si6 O104 C109 -133(2) . . . . ?
K2 O64 C69 C70 161.4(15) . . . . ?
K2 O64 C69 C71 37(2) . . . . ?
K2 O64 C69 C72 -78.0(17) . . . . ?
K2 O83 C85 C86 13.5(16) . . . . ?
K2 O83 C85 C87 131.9(12) . . . . ?
K2 O83 C85 C88 -103.1(14) . . . . ?
K2 O102 C101 C102 -84.9(18) . . . . ?
K2 O102 C101 C103 34.4(19) . . . . ?
K2 O102 C101 C104 155.4(13) . . . . ?
Si1 O2 C1 C2 141.8(14) . . . . ?
Si1 O2 C1 C3 12(2) . . . . ?
Si1 O2 C1 C4 -105.5(15) . . . . ?
Si1 O3 C5 C6 94.9(17) . . . . ?
Si1 O3 C5 C7 -146.7(13) . . . . ?
Si1 O3 C5 C8 -26.9(19) . . . . ?
Si1 O4 C9 C10A -19.5(18) . . . . ?
Si1 O4 C9 C10B 167.8(13) . . . . ?
Si1 O4 C9 C11A -140.0(14) . . . . ?
Si1 O4 C9 C11B 46.1(18) . . . . ?
Si1 O4 C9 C12A 100.0(15) . . . . ?
Si1 O4 C9 C12B -76.2(15) . . . . ?
Si2 O22 C21 C22 37(2) . . . . ?
Si2 O22 C21 C23 164.9(12) . . . . ?
Si2 O22 C21 C24 -80(2) . . . . ?
Si2 O23 C25 C26 78.9(15) . . . . ?
Si2 O23 C25 C27 -42.9(16) . . . . ?
Si2 O23 C25 C28 -162.4(10) . . . . ?
Si2 O24 C29 C30 -142.9(14) . . . . ?
Si2 O24 C29 C31 -16(2) . . . . ?
Si2 O24 C29 C32 100.7(17) . . . . ?
Si3 O42 C41 C42 -143.0(15) . . . . ?
Si3 O42 C41 C43 110.3(19) . . . . ?
Si3 O42 C41 C44 -20(3) . . . . ?
Si3 O43 C45 C46 -104(2) . . . . ?
Si3 O43 C45 C47 146.2(16) . . . . ?
Si3 O43 C45 C48 32(3) . . . . ?
Si3 O44 C49 C50 -153.8(14) . . . . ?
Si3 O44 C49 C51 87.7(18) . . . . ?
Si3 O44 C49 C52 -32(2) . . . . ?
Si4 O62 C61 C62 157.9(18) . . . . ?
Si4 O62 C61 C63 -78(3) . . . . ?
Si4 O62 C61 C64 39(3) . . . . ?
Si4 O63 C65 C66 -151(2) . . . . ?
Si4 O63 C65 C67 101(2) . . . . ?
Si4 O63 C65 C68 -30(4) . . . . ?
Si4 O64 C69 C70 10(3) . . . . ?
Si4 O64 C69 C71 -114.6(17) . . . . ?
Si4 O64 C69 C72 130.8(15) . . . . ?
Si5 O82 C81 C82 -155.4(13) . . . . ?
Si5 O82 C81 C83 -33(2) . . . . ?
Si5 O82 C81 C84 86.5(19) . . . . ?
Si5 O83 C85 C86 -165.4(11) . . . . ?
Si5 O83 C85 C87 -47.0(18) . . . . ?
Si5 O83 C85 C88 78.0(18) . . . . ?
Si5 O84 C89 C90 -87(2) . . . . ?
Si5 O84 C89 C91 152.9(17) . . . . ?
Si5 O84 C89 C92 31(3) . . . . ?
Si6 O102 C101 C102 105.6(17) . . . . ?
Si6 O102 C101 C103 -135.0(16) . . . . ?
Si6 O102 C101 C104 -14(3) . . . . ?
Si6 O103 C105 C106 -47(4) . . . . ?
Si6 O103 C105 C107 -164(2) . . . . ?
Si6 O103 C105 C108 70(4) . . . . ?
Si6 O104 C109 C110 177.5(18) . . . . ?
Si6 O104 C109 C111 -53(4) . . . . ?
Si6 O104 C109 C112 70(3) . . . . ?
O1 Si1 O2 C1 -73.0(14) . . . . ?
O1 Si1 O3 C5 -39.4(14) . . . . ?
O1 Si1 O4 K1 2.0(6) . . . . ?
O1 Si1 O4 C9 -173.7(11) . . . . ?
O2 Si1 O1 K1 -117.0(4) . . . . ?
O2 Si1 O3 C5 -164.9(12) . . . . ?
O2 Si1 O4 K1 121.8(5) . . . . ?
O2 Si1 O4 C9 -53.9(12) . . . . ?
O3 Si1 O1 K1 121.0(5) . . . . ?
O3 Si1 O2 C1 53.6(14) . . . . ?
O3 Si1 O4 K1 -122.6(5) . . . . ?
O3 Si1 O4 C9 61.7(12) . . . . ?
O4 Si1 O1 K1 -1.8(5) . . . . ?
O4 Si1 O2 C1 172.9(13) . . . . ?
O4 Si1 O3 C5 79.5(13) . . . . ?
O21 Si2 O22 C21 -91.9(14) . . . . ?
O21 Si2 O23 K1 3.6(6) . . . . ?
O21 Si2 O23 C25 -166.9(11) . . . . ?
O21 Si2 O24 C29 -46.7(16) . . . . ?
O22 Si2 O21 K1 -118.3(5) . . . . ?
O22 Si2 O23 K1 124.7(5) . . . . ?
O22 Si2 O23 C25 -45.8(12) . . . . ?
O22 Si2 O24 C29 -173.5(14) . . . . ?
O23 Si2 O21 K1 -3.1(5) . . . . ?
O23 Si2 O22 C21 153.6(13) . . . . ?
O23 Si2 O24 C29 70.9(16) . . . . ?
O24 Si2 O21 K1 118.9(5) . . . . ?
O24 Si2 O22 C21 33.9(15) . . . . ?
O24 Si2 O23 K1 -118.8(5) . . . . ?
O24 Si2 O23 C25 70.6(12) . . . . ?
O41 Si3 O42 K1 16.6(7) . . . . ?
O41 Si3 O42 C41 -176.7(17) . . . . ?
O41 Si3 O43 C45 -83.3(18) . . . . ?
O41 Si3 O44 C49 -38.1(17) . . . . ?
O42 Si3 O41 K1 -15.0(6) . . . . ?
O42 Si3 O43 C45 165.6(17) . . . . ?
O42 Si3 O44 C49 86.4(16) . . . . ?
O43 Si3 O41 K1 -121.4(7) . . . . ?
O43 Si3 O42 K1 133.0(6) . . . . ?
O43 Si3 O42 C41 -60.4(19) . . . . ?
O43 Si3 O44 C49 -165.9(15) . . . . ?
O44 Si3 O41 K1 113.3(6) . . . . ?
O44 Si3 O42 K1 -113.7(6) . . . . ?
O44 Si3 O42 C41 53(2) . . . . ?
O44 Si3 O43 C45 47.2(19) . . . . ?
O61 Si4 O62 C61 31(2) . . . . ?
O61 Si4 O63 C65 70(3) . . . . ?
O61 Si4 O64 K2 24.5(7) . . . . ?
O61 Si4 O64 C69 179.3(16) . . . . ?
O62 Si4 O61 K2 -149.0(7) . . . . ?
O62 Si4 O63 C65 -58(2) . . . . ?
O62 Si4 O64 K2 153.1(7) . . . . ?
O62 Si4 O64 C69 -52.2(18) . . . . ?
O63 Si4 O61 K2 88.5(8) . . . . ?
O63 Si4 O62 C61 157(2) . . . . ?
O63 Si4 O64 K2 -93.3(7) . . . . ?
O63 Si4 O64 C69 61.4(18) . . . . ?
O64 Si4 O61 K2 -21.1(6) . . . . ?
O64 Si4 O62 C61 -92(2) . . . . ?
O64 Si4 O63 C65 -178(2) . . . . ?
O81 Si5 O82 C81 -37.4(17) . . . . ?
O81 Si5 O83 K2 8.7(6) . . . . ?
O81 Si5 O83 C85 -172.3(12) . . . . ?
O81 Si5 O84 C89 -90(2) . . . . ?
O82 Si5 O81 U2 -131(2) . . . . ?
O82 Si5 O81 K2 114.0(5) . . . . ?
O82 Si5 O83 K2 -114.8(6) . . . . ?
O82 Si5 O83 C85 64.3(13) . . . . ?
O82 Si5 O84 C89 37(2) . . . . ?
O83 Si5 O81 U2 107(2) . . . . ?
O83 Si5 O81 K2 -7.9(5) . . . . ?
O83 Si5 O82 C81 79.6(16) . . . . ?
O83 Si5 O84 C89 156.5(18) . . . . ?
O84 Si5 O81 U2 -8(2) . . . . ?
O84 Si5 O81 K2 -123.2(6) . . . . ?
O84 Si5 O82 C81 -164.8(15) . . . . ?
O84 Si5 O83 K2 129.8(6) . . . . ?
O84 Si5 O83 C85 -51.1(13) . . . . ?
O101 Si6 O102 K2 13.2(7) . . . . ?
O101 Si6 O102 C101 -175.9(17) . . . . ?
O101 Si6 O103 C105 -20(3) . . . . ?
O101 Si6 O104 C109 -65(2) . . . . ?
O102 Si6 O101 K2 -11.8(6) . . . . ?
O102 Si6 O103 C105 100(3) . . . . ?
O102 Si6 O104 C109 -178(2) . . . . ?
O103 Si6 O101 K2 110.7(8) . . . . ?
O103 Si6 O102 K2 -112.9(8) . . . . ?
O103 Si6 O102 C101 58.1(19) . . . . ?
O103 Si6 O104 C109 67(2) . . . . ?
O104 Si6 O101 K2 -121.5(9) . . . . ?
O104 Si6 O102 K2 132.9(8) . . . . ?
O104 Si6 O102 C101 -56.2(19) . . . . ?
O104 Si6 O103 C105 -150(3) . . . . ?
C201 C202 C203 C204 0.0 . . . . ?
C202 C201 C206 C205 0.0 . . . . ?
C202 C203 C204 C205 0.0 . . . . ?
C203 C204 C205 C206 0.0 . . . . ?
C204 C205 C206 C201 0.0 . . . . ?
C206 C201 C202 C203 0.0 . . . . ?
C207 C201 C202 C203 179.7(19) . . . . ?
C207 C201 C206 C205 -179.7(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.852(8)
2 0.148(8)

####################################################################### 
# 
# 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_lb239
_database_code_depnum_ccdc_archive 'CCDC 1883486'
_audit_update_record             
;
2018-12-07 deposited with the CCDC.
2019-02-11 downloaded from the CCDC.
;
_audit_creation_date             2018-12-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3

# start Validation Reply Form
_vrf_PLAT910_lb239               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         25 Note  
RESPONSE: These missing reflections are covered by the beam-stop.
;
_vrf_PLAT973_lb239               
;
PROBLEM: Check Calcd Positive Resid. Density on        U1       1.70 eA-3  
RESPONSE: This sort of residual density is almost ignorable and quite common 
          in structures containing Uranium atoms.
		  This residual density is not certainly due to 
		  wrongly assigned atom types or caused by unaccounted for twinning.
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H164 K2 N2 O24 Si6 U2, C7 H8'
_chemical_formula_sum            'C79 H172 K2 N2 O24 Si6 U2'
_chemical_formula_weight         2256.98
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C72 H169 N2 O24 Si6 K2 U2'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 '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                   14.4207(4)
_cell_length_b                   17.5321(5)
_cell_length_c                   21.9098(6)
_cell_angle_alpha                90
_cell_angle_beta                 91.840(3)
_cell_angle_gamma                90
_cell_volume                     5536.5(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    22809
_cell_measurement_temperature    140.01(10)
_cell_measurement_theta_max      32.1700
_cell_measurement_theta_min      3.6940
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.121
_exptl_absorpt_correction_T_max  0.11577
_exptl_absorpt_correction_T_min  0.08301
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear intense brown'
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2316
_exptl_crystal_size_max          0.756
_exptl_crystal_size_mid          0.423
_exptl_crystal_size_min          0.354
_exptl_Crystal_size_rad          0.2513
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_av_unetI/netI     0.0603
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.925
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            73741
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.925
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.845
_diffrn_reflns_theta_min         3.321
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1333
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -12.00  89.00   1.00    9.29    --   18.87  77.00 -30.00  101
  2  ω     22.00  49.00   1.00    9.29    --   18.87  77.00   0.00   27
  3  ω    -56.00  43.00   1.00    9.29    --   18.87 -37.00-180.00   99
  4  ω     35.00  60.00   1.00    9.29    --   18.87-178.00 -90.00   25
  5  ω    -56.00  24.00   1.00    9.29    --   18.87 -37.00  90.00   80
  6  ω    -84.00   5.00   1.00    9.29    --  -18.25 -77.00  60.00   89
  7  ω   -105.00 -67.00   1.00    9.29    --  -18.25 178.00  90.00   38
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0007382000
_diffrn_orient_matrix_UB_12      -0.0118031000
_diffrn_orient_matrix_UB_13      -0.0309773000
_diffrn_orient_matrix_UB_21      0.0048868000
_diffrn_orient_matrix_UB_22      -0.0385064000
_diffrn_orient_matrix_UB_23      0.0094465000
_diffrn_orient_matrix_UB_31      -0.0489825000
_diffrn_orient_matrix_UB_32      -0.0036864000
_diffrn_orient_matrix_UB_33      0.0003835000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13881
_reflns_number_total             19069
_reflns_odcompleteness_completeness 99.04
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.543
_refine_diff_density_min         -1.684
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     601
_refine_ls_number_reflns         19069
_refine_ls_number_restraints     150
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0390
_refine_ls_restrained_S_all      1.061
_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)+(0.0382P)²+0.8953P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0824
_refine_ls_wR_factor_ref         0.0983
_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
 C61-C67
 1.5 with sigma of 0.01
 C42A-C41 \\sim C43A-C41 \\sim C44A-C41 \\sim C42B-C41 \\sim C43B-C41 \\sim
C44B-C41
 with sigma of 0.02
 C42A-C43A \\sim C43A-C44A \\sim C44A-C42A \\sim C42B-C43B \\sim C43B-C44B
\\sim C44B-C42B
 with sigma of 0.02
 C66-C67 \\sim C67-C62
 with sigma of 0.01
3. Restrained planarity
 C61, C62, C63, C64, C65, C66, C67
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C41 \\sim C42A \\sim C42B \\sim C43A \\sim C43B \\sim C44A \\sim C44B: within
2A with sigma of 0.02 and sigma for terminal atoms of 0.04
C61 \\sim C62 \\sim C63 \\sim C64 \\sim C65 \\sim C66 \\sim C67: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01
5. Others
 Sof(C42B)=Sof(H42D)=Sof(H42E)=Sof(H42F)=Sof(C43B)=Sof(H43D)=Sof(H43E)=
 Sof(H43F)=Sof(C44B)=Sof(H44D)=Sof(H44E)=Sof(H44F)=1-FVAR(1)
 Sof(C42A)=Sof(H42A)=Sof(H42B)=Sof(H42C)=Sof(C43A)=Sof(H43A)=Sof(H43B)=
 Sof(H43C)=Sof(C44A)=Sof(H44A)=Sof(H44B)=Sof(H44C)=FVAR(1)
 Fixed Sof: C61(0.5) C66(0.5) H66(0.5) C65(0.5) H65(0.5) C64(0.5) H64(0.5)
 C63(0.5) H63(0.5) C62(0.5) H62(0.5) C67(0.5) H67A(0.5) H67B(0.5) H67C(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C66(H66), C65(H65), C64(H64), C63(H63), C62(H62)
6.b Fitted hexagon refined as free rotating group:
 C61(C66,C65,C64,C63,C62)
6.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C7(H7A,
 H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,
 H12B,H12C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C),
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C30(H30A,H30B,
 H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C42A(H42A,H42B,H42C),
 C42B(H42D,H42E,H42F), C43A(H43A,H43B,H43C), C43B(H43D,H43E,H43F), C44A(H44A,
 H44B,H44C), C44B(H44D,H44E,H44F), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C),
 C48(H48A,H48B,H48C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C52(H52A,H52B,
 H52C), C67(H67A,H67B,H67C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
U1 U 0.52995(2) 0.43327(2) 0.44238(2) 0.02426(4) Uani 1 1 d . . . . .
K1 K 0.58159(5) 0.31574(4) 0.31591(3) 0.03286(15) Uani 1 1 d . . . . .
Si1 Si 0.50532(7) 0.21667(5) 0.44155(5) 0.0356(2) Uani 1 1 d . . . . .
Si2 Si 0.77000(6) 0.41677(5) 0.37996(4) 0.02800(18) Uani 1 1 d . . . . .
Si3 Si 0.40992(6) 0.44745(6) 0.28519(5) 0.0371(2) Uani 1 1 d . . . . .
O1 O 0.50453(16) 0.30693(13) 0.43777(11) 0.0370(5) Uani 1 1 d . . . . .
O2 O 0.40419(16) 0.17835(14) 0.44937(13) 0.0448(6) Uani 1 1 d . . . . .
O3 O 0.57159(17) 0.17997(14) 0.49461(13) 0.0466(6) Uani 1 1 d . . . . .
O4 O 0.55056(18) 0.18893(13) 0.37703(12) 0.0439(6) Uani 1 1 d . . . . .
O21 O 0.67511(14) 0.40835(13) 0.41430(11) 0.0341(5) Uani 1 1 d . . . . .
O22 O 0.86194(15) 0.38725(13) 0.41807(11) 0.0364(5) Uani 1 1 d . . . . .
O23 O 0.79446(16) 0.50333(12) 0.35843(11) 0.0363(5) Uani 1 1 d . . . . .
O24 O 0.75510(14) 0.36796(12) 0.31615(11) 0.0308(5) Uani 1 1 d . . . . .
O41 O 0.46873(16) 0.44186(13) 0.34785(11) 0.0355(5) Uani 1 1 d . . . . .
O42 O 0.30056(17) 0.42875(15) 0.28982(14) 0.0492(7) Uani 1 1 d . . . . .
O43 O 0.41602(17) 0.53008(15) 0.25187(12) 0.0447(6) Uani 1 1 d . . . . .
O44 O 0.45215(15) 0.37938(14) 0.24235(11) 0.0407(6) Uani 1 1 d . . . . .
N1 N 0.4573(2) 0.44610(17) 0.53237(15) 0.0364(6) Uani 1 1 d . . . . .
H1 H 0.436(2) 0.404(2) 0.5512(17) 0.033(9) Uiso 1 1 d . . . . .
C1 C 0.3144(3) 0.1965(3) 0.4242(2) 0.0533(10) Uani 1 1 d . . . . .
C2 C 0.2615(3) 0.1197(3) 0.4235(3) 0.0857(18) Uani 1 1 d . . . . .
H2A H 0.197646 0.128327 0.411770 0.129 Uiso 1 1 calc GR . . . .
H2B H 0.265099 0.097362 0.463561 0.129 Uiso 1 1 calc GR . . . .
H2C H 0.288859 0.085681 0.394868 0.129 Uiso 1 1 calc GR . . . .
C3 C 0.2699(3) 0.2537(3) 0.4653(3) 0.0810(17) Uani 1 1 d . . . . .
H3A H 0.207975 0.264217 0.450296 0.122 Uiso 1 1 calc GR . . . .
H3B H 0.305538 0.299967 0.465848 0.122 Uiso 1 1 calc GR . . . .
H3C H 0.267950 0.233391 0.505919 0.122 Uiso 1 1 calc GR . . . .
C4 C 0.3199(3) 0.2266(3) 0.3597(2) 0.0675(13) Uani 1 1 d . . . . .
H4A H 0.350211 0.189648 0.334811 0.101 Uiso 1 1 calc GR . . . .
H4B H 0.354639 0.273302 0.360010 0.101 Uiso 1 1 calc GR . . . .
H4C H 0.258440 0.235857 0.343248 0.101 Uiso 1 1 calc GR . . . .
C5 C 0.5757(3) 0.1846(3) 0.5598(2) 0.0586(12) Uani 1 1 d . . . . .
C6 C 0.6273(4) 0.1127(4) 0.5809(3) 0.107(2) Uani 1 1 d . . . . .
H6A H 0.688959 0.113252 0.565647 0.161 Uiso 1 1 calc GR . . . .
H6B H 0.594850 0.068490 0.565623 0.161 Uiso 1 1 calc GR . . . .
H6C H 0.630493 0.111153 0.624723 0.161 Uiso 1 1 calc GR . . . .
C7 C 0.4809(3) 0.1886(5) 0.5853(3) 0.105(2) Uani 1 1 d . . . . .
H7A H 0.445532 0.144879 0.572097 0.158 Uiso 1 1 calc GR . . . .
H7B H 0.450339 0.234200 0.571169 0.158 Uiso 1 1 calc GR . . . .
H7C H 0.485986 0.189176 0.629121 0.158 Uiso 1 1 calc GR . . . .
C8 C 0.6321(3) 0.2549(3) 0.5779(2) 0.0766(15) Uani 1 1 d . . . . .
H8A H 0.638951 0.257299 0.621632 0.115 Uiso 1 1 calc GR . . . .
H8B H 0.600580 0.299840 0.563170 0.115 Uiso 1 1 calc GR . . . .
H8C H 0.692168 0.251955 0.560502 0.115 Uiso 1 1 calc GR . . . .
C9 C 0.5805(3) 0.1144(2) 0.3572(2) 0.0491(10) Uani 1 1 d . . . . .
C10 C 0.5195(5) 0.0521(3) 0.3801(4) 0.108(3) Uani 1 1 d . . . . .
H10A H 0.535182 0.004836 0.360866 0.163 Uiso 1 1 calc GR . . . .
H10B H 0.455759 0.064273 0.370483 0.163 Uiso 1 1 calc GR . . . .
H10C H 0.528445 0.047379 0.423501 0.163 Uiso 1 1 calc GR . . . .
C11 C 0.6793(4) 0.1053(3) 0.3743(3) 0.099(2) Uani 1 1 d . . . . .
H11A H 0.686817 0.105259 0.418029 0.148 Uiso 1 1 calc GR . . . .
H11B H 0.713959 0.146709 0.357769 0.148 Uiso 1 1 calc GR . . . .
H11C H 0.701488 0.057888 0.358426 0.148 Uiso 1 1 calc GR . . . .
C12 C 0.5680(4) 0.1163(3) 0.2871(3) 0.0921(19) Uani 1 1 d . . . . .
H12A H 0.604494 0.157005 0.271038 0.138 Uiso 1 1 calc GR . . . .
H12B H 0.503796 0.124435 0.276128 0.138 Uiso 1 1 calc GR . . . .
H12C H 0.588008 0.068622 0.270429 0.138 Uiso 1 1 calc GR . . . .
C21 C 0.8756(2) 0.3243(2) 0.45992(19) 0.0423(9) Uani 1 1 d . . . . .
C22 C 0.8184(3) 0.2561(2) 0.4397(2) 0.0541(11) Uani 1 1 d . . . . .
H22A H 0.753782 0.269306 0.438985 0.081 Uiso 1 1 calc GR . . . .
H22B H 0.829423 0.214656 0.467622 0.081 Uiso 1 1 calc GR . . . .
H22C H 0.835686 0.240912 0.399481 0.081 Uiso 1 1 calc GR . . . .
C23 C 0.8490(3) 0.3517(2) 0.52299(19) 0.0518(10) Uani 1 1 d . . . . .
H23A H 0.884699 0.396184 0.533879 0.078 Uiso 1 1 calc GR . . . .
H23B H 0.861343 0.312148 0.552402 0.078 Uiso 1 1 calc GR . . . .
H23C H 0.784125 0.364202 0.522412 0.078 Uiso 1 1 calc GR . . . .
C24 C 0.9791(3) 0.3067(3) 0.4589(2) 0.0570(11) Uani 1 1 d . . . . .
H24A H 0.993773 0.286161 0.419721 0.085 Uiso 1 1 calc GR . . . .
H24B H 0.994883 0.270191 0.490141 0.085 Uiso 1 1 calc GR . . . .
H24C H 1.013803 0.352751 0.466043 0.085 Uiso 1 1 calc GR . . . .
C25 C 0.8283(2) 0.56791(18) 0.39334(19) 0.0380(8) Uani 1 1 d . . . . .
C26 C 0.8077(3) 0.5604(2) 0.46076(19) 0.0458(9) Uani 1 1 d . . . . .
H26A H 0.840834 0.517414 0.477702 0.069 Uiso 1 1 calc GR . . . .
H26B H 0.742292 0.552963 0.465228 0.069 Uiso 1 1 calc GR . . . .
H26C H 0.826960 0.605923 0.481895 0.069 Uiso 1 1 calc GR . . . .
C27 C 0.9329(3) 0.5719(2) 0.3855(2) 0.0564(12) Uani 1 1 d . . . . .
H27A H 0.956674 0.618085 0.403673 0.085 Uiso 1 1 calc GR . . . .
H27B H 0.945899 0.571435 0.342816 0.085 Uiso 1 1 calc GR . . . .
H27C H 0.962052 0.528793 0.405144 0.085 Uiso 1 1 calc GR . . . .
C28 C 0.7793(3) 0.6364(2) 0.3656(2) 0.0589(12) Uani 1 1 d . . . . .
H28A H 0.714126 0.633113 0.372929 0.088 Uiso 1 1 calc GR . . . .
H28B H 0.788544 0.637391 0.322433 0.088 Uiso 1 1 calc GR . . . .
H28C H 0.804071 0.682101 0.383878 0.088 Uiso 1 1 calc GR . . . .
C29 C 0.8125(2) 0.36077(19) 0.26375(17) 0.0360(7) Uani 1 1 d . . . . .
C30 C 0.9140(3) 0.3718(3) 0.2791(2) 0.0592(12) Uani 1 1 d . . . . .
H30A H 0.923321 0.420785 0.297893 0.089 Uiso 1 1 calc GR . . . .
H30B H 0.948504 0.369021 0.242484 0.089 Uiso 1 1 calc GR . . . .
H30C H 0.934833 0.332547 0.306901 0.089 Uiso 1 1 calc GR . . . .
C31 C 0.7777(3) 0.4199(2) 0.2175(2) 0.0567(11) Uani 1 1 d . . . . .
H31A H 0.712232 0.413449 0.210079 0.085 Uiso 1 1 calc GR . . . .
H31B H 0.809373 0.413301 0.179948 0.085 Uiso 1 1 calc GR . . . .
H31C H 0.789730 0.470130 0.233241 0.085 Uiso 1 1 calc GR . . . .
C32 C 0.7942(3) 0.2814(2) 0.2380(2) 0.0557(11) Uani 1 1 d . . . . .
H32A H 0.728930 0.275161 0.229500 0.084 Uiso 1 1 calc GR . . . .
H32B H 0.814894 0.243845 0.267283 0.084 Uiso 1 1 calc GR . . . .
H32C H 0.827269 0.275117 0.201008 0.084 Uiso 1 1 calc GR . . . .
C41 C 0.2255(3) 0.4717(3) 0.3150(2) 0.0599(12) Uani 1 1 d D U . . .
C42A C 0.1556(4) 0.4120(4) 0.3355(4) 0.099(3) Uani 0.876(7) 1 d D U P A 1
H42A H 0.185379 0.377842 0.364235 0.149 Uiso 0.876(7) 1 calc GR . P A 1
H42B H 0.132670 0.383700 0.300709 0.149 Uiso 0.876(7) 1 calc GR . P A 1
H42C H 0.104778 0.437043 0.354533 0.149 Uiso 0.876(7) 1 calc GR . P A 1
C42B C 0.239(3) 0.5588(9) 0.314(2) 0.090(10) Uani 0.124(7) 1 d D U P A 2
H42D H 0.190583 0.583190 0.335100 0.135 Uiso 0.124(7) 1 calc GR . P A 2
H42E H 0.238009 0.576050 0.271966 0.135 Uiso 0.124(7) 1 calc GR . P A 2
H42F H 0.298177 0.571459 0.332731 0.135 Uiso 0.124(7) 1 calc GR . P A 2
C43A C 0.1859(5) 0.5190(5) 0.2639(4) 0.123(4) Uani 0.876(7) 1 d D U P A 1
H43A H 0.127749 0.540226 0.275524 0.184 Uiso 0.876(7) 1 calc GR . P A 1
H43B H 0.176386 0.487610 0.228353 0.184 Uiso 0.876(7) 1 calc GR . P A 1
H43C H 0.228236 0.559440 0.254990 0.184 Uiso 0.876(7) 1 calc GR . P A 1
C43B C 0.213(3) 0.447(2) 0.3800(10) 0.100(11) Uani 0.124(7) 1 d D U P A 2
H43D H 0.270030 0.426460 0.396423 0.150 Uiso 0.124(7) 1 calc GR . P A 2
H43E H 0.165372 0.408563 0.381008 0.150 Uiso 0.124(7) 1 calc GR . P A 2
H43F H 0.194779 0.490011 0.403940 0.150 Uiso 0.124(7) 1 calc GR . P A 2
C44A C 0.2591(4) 0.5167(5) 0.3692(4) 0.109(3) Uani 0.876(7) 1 d D U P A 1
H44A H 0.209925 0.548621 0.382977 0.163 Uiso 0.876(7) 1 calc GR . P A 1
H44B H 0.310614 0.547923 0.358053 0.163 Uiso 0.876(7) 1 calc GR . P A 1
H44C H 0.278510 0.482530 0.401367 0.163 Uiso 0.876(7) 1 calc GR . P A 1
C44B C 0.140(2) 0.453(3) 0.2756(19) 0.094(10) Uani 0.124(7) 1 d D U P A 2
H44D H 0.088137 0.444280 0.301244 0.141 Uiso 0.124(7) 1 calc GR . P A 2
H44E H 0.151143 0.408259 0.251873 0.141 Uiso 0.124(7) 1 calc GR . P A 2
H44F H 0.125920 0.495177 0.248723 0.141 Uiso 0.124(7) 1 calc GR . P A 2
C45 C 0.4907(3) 0.5843(2) 0.2472(2) 0.0494(10) Uani 1 1 d . . . . .
C46 C 0.5824(3) 0.5432(3) 0.2397(3) 0.0646(13) Uani 1 1 d . . . . .
H46A H 0.631111 0.579975 0.235696 0.097 Uiso 1 1 calc GR . . . .
H46B H 0.578521 0.511853 0.203742 0.097 Uiso 1 1 calc GR . . . .
H46C H 0.595340 0.511779 0.274788 0.097 Uiso 1 1 calc GR . . . .
C47 C 0.4663(4) 0.6327(3) 0.1914(2) 0.0781(16) Uani 1 1 d . . . . .
H47A H 0.513585 0.670536 0.186294 0.117 Uiso 1 1 calc GR . . . .
H47B H 0.407778 0.657445 0.196902 0.117 Uiso 1 1 calc GR . . . .
H47C H 0.462227 0.600760 0.155873 0.117 Uiso 1 1 calc GR . . . .
C48 C 0.4936(4) 0.6326(3) 0.3041(2) 0.0713(14) Uani 1 1 d . . . . .
H48A H 0.502545 0.600394 0.339240 0.107 Uiso 1 1 calc GR . . . .
H48B H 0.436260 0.659895 0.306998 0.107 Uiso 1 1 calc GR . . . .
H48C H 0.544035 0.668219 0.302315 0.107 Uiso 1 1 calc GR . . . .
C49 C 0.4187(3) 0.3489(3) 0.18387(19) 0.0509(10) Uani 1 1 d . . . . .
C50 C 0.5034(3) 0.3106(3) 0.1567(2) 0.0714(15) Uani 1 1 d . . . . .
H50A H 0.524087 0.269637 0.182836 0.107 Uiso 1 1 calc GR . . . .
H50B H 0.552296 0.347354 0.153303 0.107 Uiso 1 1 calc GR . . . .
H50C H 0.486884 0.290809 0.116984 0.107 Uiso 1 1 calc GR . . . .
C51 C 0.3821(3) 0.4119(3) 0.1420(2) 0.0638(13) Uani 1 1 d . . . . .
H51A H 0.430067 0.448870 0.136208 0.096 Uiso 1 1 calc GR . . . .
H51B H 0.329949 0.436070 0.160108 0.096 Uiso 1 1 calc GR . . . .
H51C H 0.363111 0.390444 0.103270 0.096 Uiso 1 1 calc GR . . . .
C52 C 0.3439(3) 0.2901(3) 0.1963(2) 0.0725(15) Uani 1 1 d . . . . .
H52A H 0.320985 0.268963 0.158278 0.109 Uiso 1 1 calc GR . . . .
H52B H 0.293953 0.314095 0.216860 0.109 Uiso 1 1 calc GR . . . .
H52C H 0.369791 0.250109 0.221448 0.109 Uiso 1 1 calc GR . . . .
C61 C 0.5493(5) 0.5000(5) 0.0180(4) 0.099(3) Uani 0.5 1 d D U P B -1
C66 C 0.5106(6) 0.5726(4) 0.0169(4) 0.099(3) Uani 0.5 1 d DG U P B -1
H66 H 0.539096 0.612002 0.038883 0.119 Uiso 0.5 1 calc R . P B -1
C65 C 0.4291(6) 0.5863(5) -0.0169(4) 0.105(3) Uani 0.5 1 d G U P B -1
H65 H 0.403170 0.634862 -0.017674 0.126 Uiso 0.5 1 calc R . P B -1
C64 C 0.3865(5) 0.5274(6) -0.0497(4) 0.105(3) Uani 0.5 1 d G U P B -1
H64 H 0.331975 0.536568 -0.072398 0.125 Uiso 0.5 1 calc R . P B -1
C63 C 0.4252(6) 0.4548(5) -0.0486(4) 0.099(3) Uani 0.5 1 d G U P B -1
H63 H 0.396705 0.415413 -0.070564 0.118 Uiso 0.5 1 calc R . P B -1
C62 C 0.5067(6) 0.4411(4) -0.0147(4) 0.095(3) Uani 0.5 1 d DG U P B -1
H62 H 0.532631 0.392551 -0.014007 0.114 Uiso 0.5 1 calc R . P B -1
C67 C 0.6386(8) 0.4871(7) 0.0522(7) 0.125(4) Uani 0.5 1 d D U P B -1
H67A H 0.688956 0.504212 0.028036 0.188 Uiso 0.5 1 calc GR . P B -1
H67B H 0.645826 0.433625 0.060654 0.188 Uiso 0.5 1 calc GR . P B -1
H67C H 0.638783 0.514957 0.089875 0.188 Uiso 0.5 1 calc GR . P B -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
U1 U1 3.5687(2) 3_666 ?
U1 K1 3.5511(7) . ?
U1 O1 2.247(2) . ?
U1 O21 2.244(2) . ?
U1 O41 2.230(2) . ?
U1 N1 2.192(3) 3_666 ?
U1 N1 2.273(3) . ?
K1 Si1 3.4639(13) . ?
K1 Si2 3.4992(10) . ?
K1 Si3 3.4361(12) . ?
K1 O1 2.929(3) . ?
K1 O4 2.641(3) . ?
K1 O21 2.986(2) . ?
K1 O24 2.664(2) . ?
K1 O41 2.846(2) . ?
K1 O44 2.671(2) . ?
Si1 O1 1.585(3) . ?
Si1 O2 1.620(2) . ?
Si1 O3 1.615(3) . ?
Si1 O4 1.649(3) . ?
Si2 O21 1.590(2) . ?
Si2 O22 1.628(2) . ?
Si2 O23 1.631(2) . ?
Si2 O24 1.647(2) . ?
Si3 O41 1.593(2) . ?
Si3 O42 1.617(3) . ?
Si3 O43 1.626(3) . ?
Si3 O44 1.647(3) . ?
O2 C1 1.427(5) . ?
O3 C5 1.429(5) . ?
O4 C9 1.448(4) . ?
O22 C21 1.445(4) . ?
O23 C25 1.442(4) . ?
O24 C29 1.442(4) . ?
O42 C41 1.443(5) . ?
O43 C45 1.443(5) . ?
O44 C49 1.456(4) . ?
N1 H1 0.91(4) . ?
C1 C2 1.547(6) . ?
C1 C3 1.505(6) . ?
C1 C4 1.514(6) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C6 1.529(7) . ?
C5 C7 1.495(7) . ?
C5 C8 1.522(6) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.499(7) . ?
C9 C11 1.470(6) . ?
C9 C12 1.540(7) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C21 C22 1.511(5) . ?
C21 C23 1.524(6) . ?
C21 C24 1.525(5) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.522(6) . ?
C25 C27 1.526(5) . ?
C25 C28 1.510(5) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.504(5) . ?
C29 C31 1.523(5) . ?
C29 C32 1.521(5) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C41 C42A 1.531(7) . ?
C41 C42B 1.540(14) . ?
C41 C43A 1.491(7) . ?
C41 C43B 1.504(14) . ?
C41 C44A 1.492(7) . ?
C41 C44B 1.521(14) . ?
C42A H42A 0.9600 . ?
C42A H42B 0.9600 . ?
C42A H42C 0.9600 . ?
C42B H42D 0.9600 . ?
C42B H42E 0.9600 . ?
C42B H42F 0.9600 . ?
C43A H43A 0.9600 . ?
C43A H43B 0.9600 . ?
C43A H43C 0.9600 . ?
C43B H43D 0.9600 . ?
C43B H43E 0.9600 . ?
C43B H43F 0.9600 . ?
C44A H44A 0.9600 . ?
C44A H44B 0.9600 . ?
C44A H44C 0.9600 . ?
C44B H44D 0.9600 . ?
C44B H44E 0.9600 . ?
C44B H44F 0.9600 . ?
C45 C46 1.520(6) . ?
C45 C47 1.519(6) . ?
C45 C48 1.506(6) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 C50 1.531(6) . ?
C49 C51 1.519(6) . ?
C49 C52 1.522(6) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C61 C66 1.3900 . ?
C61 C62 1.3900 . ?
C61 C67 1.485(9) . ?
C66 H66 0.9300 . ?
C66 C65 1.3900 . ?
C65 H65 0.9300 . ?
C65 C64 1.3900 . ?
C64 H64 0.9300 . ?
C64 C63 1.3900 . ?
C63 H63 0.9300 . ?
C63 C62 1.3900 . ?
C62 H62 0.9300 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 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
K1 U1 U1 173.755(13) . 3_666 ?
O1 U1 U1 129.44(6) . 3_666 ?
O1 U1 K1 55.31(6) . . ?
O1 U1 N1 93.29(10) . . ?
O21 U1 U1 124.81(6) . 3_666 ?
O21 U1 K1 56.78(6) . . ?
O21 U1 O1 87.02(8) . . ?
O21 U1 N1 135.80(10) . . ?
O41 U1 U1 121.01(6) . 3_666 ?
O41 U1 K1 53.22(6) . . ?
O41 U1 O1 88.03(9) . . ?
O41 U1 O21 95.94(9) . . ?
O41 U1 N1 128.25(10) . . ?
N1 U1 U1 36.17(8) . 3_666 ?
N1 U1 U1 37.74(8) 3_666 3_666 ?
N1 U1 K1 137.63(8) 3_666 . ?
N1 U1 K1 148.01(8) . . ?
N1 U1 O1 167.05(10) 3_666 . ?
N1 U1 O21 100.71(10) 3_666 . ?
N1 U1 O41 101.34(10) 3_666 . ?
N1 U1 N1 73.91(13) 3_666 . ?
Si1 K1 U1 65.86(2) . . ?
Si1 K1 Si2 101.38(3) . . ?
Si2 K1 U1 64.717(19) . . ?
Si3 K1 U1 66.11(2) . . ?
Si3 K1 Si1 104.33(3) . . ?
Si3 K1 Si2 106.48(3) . . ?
O1 K1 U1 39.11(5) . . ?
O1 K1 Si1 27.08(5) . . ?
O1 K1 Si2 88.49(5) . . ?
O1 K1 Si3 85.52(5) . . ?
O1 K1 O21 63.02(6) . . ?
O4 K1 U1 92.85(6) . . ?
O4 K1 Si1 27.33(6) . . ?
O4 K1 Si2 111.40(6) . . ?
O4 K1 Si3 122.16(6) . . ?
O4 K1 O1 54.40(7) . . ?
O4 K1 O21 99.88(8) . . ?
O4 K1 O24 117.56(8) . . ?
O4 K1 O41 114.95(8) . . ?
O4 K1 O44 122.08(8) . . ?
O21 K1 U1 38.95(4) . . ?
O21 K1 Si1 81.17(5) . . ?
O21 K1 Si2 26.91(5) . . ?
O21 K1 Si3 94.69(5) . . ?
O24 K1 U1 91.12(5) . . ?
O24 K1 Si1 119.53(6) . . ?
O24 K1 Si2 26.89(5) . . ?
O24 K1 Si3 116.11(5) . . ?
O24 K1 O1 113.59(7) . . ?
O24 K1 O21 53.79(7) . . ?
O24 K1 O41 106.08(7) . . ?
O24 K1 O44 119.72(8) . . ?
O41 K1 U1 38.88(5) . . ?
O41 K1 Si1 89.74(6) . . ?
O41 K1 Si2 87.19(5) . . ?
O41 K1 Si3 27.38(5) . . ?
O41 K1 O1 65.18(7) . . ?
O41 K1 O21 69.43(6) . . ?
O44 K1 U1 93.93(5) . . ?
O44 K1 Si1 117.09(6) . . ?
O44 K1 Si2 123.31(6) . . ?
O44 K1 Si3 27.86(5) . . ?
O44 K1 O1 107.09(8) . . ?
O44 K1 O21 119.95(7) . . ?
O44 K1 O41 55.23(7) . . ?
O1 Si1 K1 57.29(9) . . ?
O1 Si1 O2 114.50(14) . . ?
O1 Si1 O3 116.02(14) . . ?
O1 Si1 O4 104.60(13) . . ?
O2 Si1 K1 127.01(11) . . ?
O2 Si1 O4 110.52(14) . . ?
O3 Si1 K1 125.19(10) . . ?
O3 Si1 O2 105.82(14) . . ?
O3 Si1 O4 104.97(15) . . ?
O4 Si1 K1 47.33(9) . . ?
O21 Si2 K1 58.24(9) . . ?
O21 Si2 O22 115.27(14) . . ?
O21 Si2 O23 114.88(13) . . ?
O21 Si2 O24 105.22(12) . . ?
O22 Si2 K1 130.82(9) . . ?
O22 Si2 O23 105.31(12) . . ?
O22 Si2 O24 110.61(12) . . ?
O23 Si2 K1 121.82(9) . . ?
O23 Si2 O24 105.15(13) . . ?
O24 Si2 K1 47.02(8) . . ?
O41 Si3 K1 55.23(9) . . ?
O41 Si3 O42 115.25(15) . . ?
O41 Si3 O43 114.00(13) . . ?
O41 Si3 O44 104.48(13) . . ?
O42 Si3 K1 123.32(11) . . ?
O42 Si3 O43 106.01(14) . . ?
O42 Si3 O44 105.54(13) . . ?
O43 Si3 K1 129.62(10) . . ?
O43 Si3 O44 111.31(15) . . ?
O44 Si3 K1 49.27(9) . . ?
U1 O1 K1 85.57(8) . . ?
Si1 O1 U1 168.87(15) . . ?
Si1 O1 K1 95.63(11) . . ?
C1 O2 Si1 132.5(3) . . ?
C5 O3 Si1 134.5(3) . . ?
Si1 O4 K1 105.34(11) . . ?
C9 O4 K1 123.4(2) . . ?
C9 O4 Si1 130.8(3) . . ?
U1 O21 K1 84.27(7) . . ?
Si2 O21 U1 159.50(15) . . ?
Si2 O21 K1 94.85(11) . . ?
C21 O22 Si2 131.3(2) . . ?
C25 O23 Si2 130.5(2) . . ?
Si2 O24 K1 106.09(11) . . ?
C29 O24 K1 122.09(18) . . ?
C29 O24 Si2 131.19(19) . . ?
U1 O41 K1 87.91(7) . . ?
Si3 O41 U1 171.16(16) . . ?
Si3 O41 K1 97.40(11) . . ?
C41 O42 Si3 131.5(3) . . ?
C45 O43 Si3 132.1(2) . . ?
Si3 O44 K1 102.88(11) . . ?
C49 O44 K1 125.7(2) . . ?
C49 O44 Si3 130.5(2) . . ?
U1 N1 U1 106.09(13) 3_666 . ?
U1 N1 H1 135(2) 3_666 . ?
U1 N1 H1 119(2) . . ?
O2 C1 C2 104.6(4) . . ?
O2 C1 C3 108.4(4) . . ?
O2 C1 C4 111.3(3) . . ?
C3 C1 C2 111.5(4) . . ?
C3 C1 C4 111.2(4) . . ?
C4 C1 C2 109.6(4) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O3 C5 C6 105.0(4) . . ?
O3 C5 C7 111.6(4) . . ?
O3 C5 C8 108.2(4) . . ?
C7 C5 C6 111.5(5) . . ?
C7 C5 C8 110.6(5) . . ?
C8 C5 C6 109.8(4) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O4 C9 C10 111.9(4) . . ?
O4 C9 C11 108.5(3) . . ?
O4 C9 C12 104.7(4) . . ?
C10 C9 C12 107.4(5) . . ?
C11 C9 C10 114.2(5) . . ?
C11 C9 C12 109.8(5) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O22 C21 C22 110.9(3) . . ?
O22 C21 C23 107.5(3) . . ?
O22 C21 C24 104.9(3) . . ?
C22 C21 C23 111.5(4) . . ?
C22 C21 C24 111.2(3) . . ?
C23 C21 C24 110.6(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O23 C25 C26 111.9(3) . . ?
O23 C25 C27 107.2(3) . . ?
O23 C25 C28 105.4(3) . . ?
C26 C25 C27 109.7(3) . . ?
C28 C25 C26 110.9(3) . . ?
C28 C25 C27 111.7(3) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O24 C29 C30 112.9(3) . . ?
O24 C29 C31 106.6(3) . . ?
O24 C29 C32 106.2(3) . . ?
C30 C29 C31 111.0(3) . . ?
C30 C29 C32 110.9(3) . . ?
C32 C29 C31 109.0(3) . . ?
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 . . ?
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 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O42 C41 C42A 105.3(4) . . ?
O42 C41 C42B 114.2(14) . . ?
O42 C41 C43A 106.0(4) . . ?
O42 C41 C43B 109.1(16) . . ?
O42 C41 C44A 110.6(4) . . ?
O42 C41 C44B 106.0(16) . . ?
C43A C41 C42A 111.1(5) . . ?
C43A C41 C44A 114.2(6) . . ?
C43B C41 C42B 109.0(12) . . ?
C43B C41 C44B 110.7(13) . . ?
C44A C41 C42A 109.2(5) . . ?
C44B C41 C42B 107.7(11) . . ?
C41 C42A H42A 109.5 . . ?
C41 C42A H42B 109.5 . . ?
C41 C42A H42C 109.5 . . ?
H42A C42A H42B 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
C41 C42B H42D 109.5 . . ?
C41 C42B H42E 109.5 . . ?
C41 C42B H42F 109.5 . . ?
H42D C42B H42E 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
C41 C43A H43A 109.5 . . ?
C41 C43A H43B 109.5 . . ?
C41 C43A H43C 109.5 . . ?
H43A C43A H43B 109.5 . . ?
H43A C43A H43C 109.5 . . ?
H43B C43A H43C 109.5 . . ?
C41 C43B H43D 109.5 . . ?
C41 C43B H43E 109.5 . . ?
C41 C43B H43F 109.5 . . ?
H43D C43B H43E 109.5 . . ?
H43D C43B H43F 109.5 . . ?
H43E C43B H43F 109.5 . . ?
C41 C44A H44A 109.5 . . ?
C41 C44A H44B 109.5 . . ?
C41 C44A H44C 109.5 . . ?
H44A C44A H44B 109.5 . . ?
H44A C44A H44C 109.5 . . ?
H44B C44A H44C 109.5 . . ?
C41 C44B H44D 109.5 . . ?
C41 C44B H44E 109.5 . . ?
C41 C44B H44F 109.5 . . ?
H44D C44B H44E 109.5 . . ?
H44D C44B H44F 109.5 . . ?
H44E C44B H44F 109.5 . . ?
O43 C45 C46 110.4(3) . . ?
O43 C45 C47 105.8(3) . . ?
O43 C45 C48 108.2(4) . . ?
C47 C45 C46 110.9(4) . . ?
C48 C45 C46 110.8(4) . . ?
C48 C45 C47 110.6(4) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O44 C49 C50 104.9(3) . . ?
O44 C49 C51 111.3(3) . . ?
O44 C49 C52 108.0(4) . . ?
C51 C49 C50 110.5(4) . . ?
C51 C49 C52 111.5(4) . . ?
C52 C49 C50 110.5(4) . . ?
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 . . ?
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 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C66 C61 C62 120.0 . . ?
C66 C61 C67 119.4(4) . . ?
C62 C61 C67 120.6(4) . . ?
C61 C66 H66 120.0 . . ?
C65 C66 C61 120.0 . . ?
C65 C66 H66 120.0 . . ?
C66 C65 H65 120.0 . . ?
C66 C65 C64 120.0 . . ?
C64 C65 H65 120.0 . . ?
C65 C64 H64 120.0 . . ?
C63 C64 C65 120.0 . . ?
C63 C64 H64 120.0 . . ?
C64 C63 H63 120.0 . . ?
C64 C63 C62 120.0 . . ?
C62 C63 H63 120.0 . . ?
C61 C62 H62 120.0 . . ?
C63 C62 C61 120.0 . . ?
C63 C62 H62 120.0 . . ?
C61 C67 H67A 109.5 . . ?
C61 C67 H67B 109.5 . . ?
C61 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 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
K1 Si1 O1 U1 -95.7(8) . . . . ?
K1 Si1 O2 C1 -28.3(4) . . . . ?
K1 Si1 O3 C5 127.8(3) . . . . ?
K1 Si1 O4 C9 172.6(4) . . . . ?
K1 Si2 O21 U1 -86.6(4) . . . . ?
K1 Si2 O22 C21 -33.1(4) . . . . ?
K1 Si2 O23 C25 142.5(2) . . . . ?
K1 Si2 O24 C29 170.8(3) . . . . ?
K1 Si3 O42 C41 136.8(3) . . . . ?
K1 Si3 O43 C45 -27.8(4) . . . . ?
K1 Si3 O44 C49 169.0(4) . . . . ?
K1 O4 C9 C10 -152.7(4) . . . . ?
K1 O4 C9 C11 80.4(5) . . . . ?
K1 O4 C9 C12 -36.8(4) . . . . ?
K1 O24 C29 C30 -162.7(3) . . . . ?
K1 O24 C29 C31 75.2(3) . . . . ?
K1 O24 C29 C32 -41.0(3) . . . . ?
K1 O44 C49 C50 -34.2(5) . . . . ?
K1 O44 C49 C51 -153.7(3) . . . . ?
K1 O44 C49 C52 83.6(4) . . . . ?
Si1 O2 C1 C2 153.0(3) . . . . ?
Si1 O2 C1 C3 -88.0(5) . . . . ?
Si1 O2 C1 C4 34.7(5) . . . . ?
Si1 O3 C5 C6 157.4(3) . . . . ?
Si1 O3 C5 C7 36.5(6) . . . . ?
Si1 O3 C5 C8 -85.4(4) . . . . ?
Si1 O4 C9 C10 35.9(6) . . . . ?
Si1 O4 C9 C11 -91.0(5) . . . . ?
Si1 O4 C9 C12 151.9(3) . . . . ?
Si2 O22 C21 C22 36.8(5) . . . . ?
Si2 O22 C21 C23 -85.3(4) . . . . ?
Si2 O22 C21 C24 156.9(3) . . . . ?
Si2 O23 C25 C26 -21.8(4) . . . . ?
Si2 O23 C25 C27 98.5(4) . . . . ?
Si2 O23 C25 C28 -142.4(3) . . . . ?
Si2 O24 C29 C30 27.8(4) . . . . ?
Si2 O24 C29 C31 -94.3(3) . . . . ?
Si2 O24 C29 C32 149.5(3) . . . . ?
Si3 O42 C41 C42A -151.5(4) . . . . ?
Si3 O42 C41 C42B 28(2) . . . . ?
Si3 O42 C41 C43A 90.6(6) . . . . ?
Si3 O42 C41 C43B -94(2) . . . . ?
Si3 O42 C41 C44A -33.7(7) . . . . ?
Si3 O42 C41 C44B 147(2) . . . . ?
Si3 O43 C45 C46 38.0(5) . . . . ?
Si3 O43 C45 C47 158.0(3) . . . . ?
Si3 O43 C45 C48 -83.4(4) . . . . ?
Si3 O44 C49 C50 159.1(3) . . . . ?
Si3 O44 C49 C51 39.6(5) . . . . ?
Si3 O44 C49 C52 -83.1(4) . . . . ?
O1 Si1 O2 C1 38.1(4) . . . . ?
O1 Si1 O3 C5 60.8(4) . . . . ?
O1 Si1 O4 K1 -1.78(15) . . . . ?
O1 Si1 O4 C9 170.8(3) . . . . ?
O2 Si1 O1 U1 144.7(8) . . . . ?
O2 Si1 O1 K1 -119.57(13) . . . . ?
O2 Si1 O3 C5 -67.3(4) . . . . ?
O2 Si1 O4 K1 121.94(13) . . . . ?
O2 Si1 O4 C9 -65.5(3) . . . . ?
O3 Si1 O1 U1 20.9(8) . . . . ?
O3 Si1 O1 K1 116.65(13) . . . . ?
O3 Si1 O2 C1 167.2(3) . . . . ?
O3 Si1 O4 K1 -124.39(12) . . . . ?
O3 Si1 O4 C9 48.2(3) . . . . ?
O4 Si1 O1 U1 -94.2(8) . . . . ?
O4 Si1 O1 K1 1.55(13) . . . . ?
O4 Si1 O2 C1 -79.7(4) . . . . ?
O4 Si1 O3 C5 175.7(3) . . . . ?
O21 Si2 O22 C21 35.7(4) . . . . ?
O21 Si2 O23 C25 75.7(3) . . . . ?
O21 Si2 O24 K1 2.07(14) . . . . ?
O21 Si2 O24 C29 172.8(3) . . . . ?
O22 Si2 O21 U1 149.5(4) . . . . ?
O22 Si2 O21 K1 -123.91(11) . . . . ?
O22 Si2 O23 C25 -52.2(3) . . . . ?
O22 Si2 O24 K1 127.17(11) . . . . ?
O22 Si2 O24 C29 -62.1(3) . . . . ?
O23 Si2 O21 U1 26.8(5) . . . . ?
O23 Si2 O21 K1 113.35(11) . . . . ?
O23 Si2 O22 C21 163.4(3) . . . . ?
O23 Si2 O24 K1 -119.63(11) . . . . ?
O23 Si2 O24 C29 51.1(3) . . . . ?
O24 Si2 O21 U1 -88.4(4) . . . . ?
O24 Si2 O21 K1 -1.78(12) . . . . ?
O24 Si2 O22 C21 -83.5(3) . . . . ?
O24 Si2 O23 C25 -169.1(3) . . . . ?
O41 Si3 O42 C41 73.2(4) . . . . ?
O41 Si3 O43 C45 35.9(4) . . . . ?
O41 Si3 O44 K1 1.09(15) . . . . ?
O41 Si3 O44 C49 170.0(3) . . . . ?
O42 Si3 O41 K1 114.32(13) . . . . ?
O42 Si3 O43 C45 163.8(3) . . . . ?
O42 Si3 O44 K1 -120.86(13) . . . . ?
O42 Si3 O44 C49 48.1(4) . . . . ?
O43 Si3 O41 K1 -122.73(12) . . . . ?
O43 Si3 O42 C41 -53.9(4) . . . . ?
O43 Si3 O44 K1 124.57(12) . . . . ?
O43 Si3 O44 C49 -66.5(3) . . . . ?
O44 Si3 O41 K1 -1.01(14) . . . . ?
O44 Si3 O42 C41 -172.1(4) . . . . ?
O44 Si3 O43 C45 -81.9(4) . . . . ?
C61 C66 C65 C64 0.0 . . . . ?
C66 C61 C62 C63 0.0 . . . . ?
C66 C65 C64 C63 0.0 . . . . ?
C65 C64 C63 C62 0.0 . . . . ?
C64 C63 C62 C61 0.0 . . . . ?
C62 C61 C66 C65 0.0 . . . . ?
C67 C61 C66 C65 177.2(11) . . . . ?
C67 C61 C62 C63 -177.2(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 8.059
_oxdiff_exptl_absorpt_empirical_full_min 0.538
####################################################################### 
# 
# 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_lc600
_database_code_depnum_ccdc_archive 'CCDC 1883482'
_audit_update_record             
;
2018-12-06 deposited with the CCDC.
2019-02-11 downloaded from the CCDC.
;
_audit_creation_date             2018-08-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H162 K2 N4 O24 Si6 U2, 1[(C7H8)]'
_chemical_formula_sum            'C72 H162 K2 N4 O24 Si6 U2'
_chemical_formula_weight         2190.85
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 '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                   14.382(2)
_cell_length_b                   17.661(3)
_cell_length_c                   21.819(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.012(9)
_cell_angle_gamma                90
_cell_volume                     5538.4(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    461
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      3
_shelx_estimated_absorpt_T_max   0.500
_shelx_estimated_absorpt_T_min   0.317
_exptl_absorpt_coefficient_mu    3.118
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.4825
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.0879 before and 0.0571 after correction. The Ratio of minimum to maximum transmission is 0.6465. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2240
_exptl_crystal_size_max          0.479
_exptl_crystal_size_mid          0.312
_exptl_crystal_size_min          0.258
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            97679
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.000
_diffrn_reflns_theta_min         2.074
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12603
_reflns_number_total             19106
_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_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs, 1990-2000)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_refine_diff_density_max         4.561
_refine_diff_density_min         -2.717
_refine_diff_density_rms         0.213
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         19106
_refine_ls_number_restraints     1381
_refine_ls_R_factor_all          0.1170
_refine_ls_R_factor_gt           0.0592
_refine_ls_restrained_S_all      1.142
_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)+(0.0294P)²+62.4474P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1241
_refine_ls_wR_factor_ref         0.1665
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C7-C5 \\sim C8-C5 \\sim C6-C5 \\sim C3-C1 \\sim C4-C1 \\sim C2-C1 \\sim C9-C11
\\sim C9-C10 \\sim C9-C12 ~
 C22-C21 \\sim C24-C21 \\sim C23-C21 \\sim C27-C25 \\sim C28-C25 \\sim C26-C25
\\sim C32-C29 \\sim C31-C29
 \\sim C30-C29 \\sim C47-C45 \\sim C48-C45 \\sim C46-C45 \\sim C50-C49 \\sim
C51-C49 \\sim C52-C49 \\sim C44-
 C41 \\sim C43-C41 \\sim C42-C41
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25
\\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C41
\\sim C42 \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49
\\sim C50 \\sim C51 \\sim C52: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
O1 \\sim O2 \\sim O3 \\sim O4 \\sim O21 \\sim O22 \\sim O23 \\sim O24 \\sim O41
\\sim O42 \\sim O43 \\sim O44: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim
Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C8)
\\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C11) \\sim Ueq,
Uanis(C12) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C23)
\\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C26) \\sim Ueq,
Uanis(C27) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C30)
\\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C41) \\sim Ueq,
Uanis(C42) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C45)
\\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C48) \\sim Ueq,
Uanis(C49) \\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C52)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O1) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(O4) \\sim
Ueq, Uanis(O21) \\sim Ueq, Uanis(O22) \\sim Ueq, Uanis(O23) \\sim Ueq,
Uanis(O24) \\sim Ueq, Uanis(O41) \\sim Ueq, Uanis(O42) \\sim Ueq, Uanis(O43)
\\sim Ueq, Uanis(O44) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: N1(0.5) N2(0.5) N3(0.5) N4(0.5)
6.a Me refined with riding coordinates:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C7(H7A,
 H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,
 H12B,H12C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C),
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C30(H30A,H30B,
 H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C42(H42A,H42B,H42C), C43(H43A,
 H43B,H43C), C44(H44A,H44B,H44C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C),
 C48(H48A,H48B,H48C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C52(H52A,H52B,
 H52C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
U1 U 0.46974(2) 0.56999(2) 0.55696(2) 0.02666(6) Uani 1 1 d . U . . .
K1 K 0.41907(11) 0.68698(10) 0.68462(7) 0.0424(4) Uani 1 1 d . U . . .
Si1 Si 0.49883(17) 0.78458(14) 0.55785(13) 0.0526(6) Uani 1 1 d . U . . .
Si2 Si 0.22949(12) 0.59068(12) 0.62055(8) 0.0327(4) Uani 1 1 d . U . . .
Si3 Si 0.59106(15) 0.55472(17) 0.71482(11) 0.0541(7) Uani 1 1 d . U . . .
O1 O 0.4945(4) 0.6946(3) 0.5609(2) 0.0451(12) Uani 1 1 d . U . . .
O2 O 0.6012(5) 0.8199(4) 0.5545(4) 0.0734(19) Uani 1 1 d . U . . .
O3 O 0.4358(6) 0.8230(5) 0.5055(5) 0.092(2) Uani 1 1 d . U . . .
O4 O 0.4519(6) 0.8115(4) 0.6224(4) 0.083(2) Uani 1 1 d . U . . .
O21 O 0.3263(3) 0.5911(3) 0.5880(2) 0.0354(10) Uani 1 1 d . U . . .
O22 O 0.1406(4) 0.6191(4) 0.5815(3) 0.0573(15) Uani 1 1 d . U . . .
O23 O 0.2458(3) 0.6348(3) 0.6854(2) 0.0375(10) Uani 1 1 d . U . . .
O24 O 0.2024(5) 0.5027(4) 0.6422(3) 0.0607(16) Uani 1 1 d . U . . .
O41 O 0.5316(3) 0.5605(3) 0.6513(2) 0.0416(11) Uani 1 1 d . U . . .
O42 O 0.5483(4) 0.6220(4) 0.7578(3) 0.0624(17) Uani 1 1 d . U . . .
O43 O 0.5853(5) 0.4732(4) 0.7489(3) 0.0662(16) Uani 1 1 d . U . . .
O44 O 0.7007(4) 0.5744(5) 0.7098(3) 0.075(2) Uani 1 1 d . U . . .
N1 N 0.4633(8) 0.4645(8) 0.5216(6) 0.039(3) Uani 0.5 1 d . U P A 1
N2 N 0.5578(9) 0.5727(7) 0.4606(5) 0.036(2) Uani 0.5 1 d . U P A 2
N3 N 0.5943(10) 0.6262(7) 0.4346(6) 0.043(3) Uani 0.5 1 d . U P A 2
N4 N 0.6265(11) 0.6773(8) 0.4104(7) 0.055(4) Uani 0.5 1 d . U P A 2
C1 C 0.6929(9) 0.7996(7) 0.5775(6) 0.099(3) Uani 1 1 d D U . . .
C2 C 0.6857(10) 0.7709(9) 0.6428(6) 0.105(4) Uani 1 1 d D U . . .
H2A H 0.747638 0.756792 0.659073 0.158 Uiso 1 1 calc R . . . .
H2B H 0.659941 0.810851 0.668348 0.158 Uiso 1 1 calc R . . . .
H2C H 0.644745 0.726534 0.643061 0.158 Uiso 1 1 calc R . . . .
C3 C 0.7320(9) 0.7395(9) 0.5384(7) 0.111(4) Uani 1 1 d D U . . .
H3A H 0.794387 0.725887 0.554173 0.166 Uiso 1 1 calc R . . . .
H3B H 0.691665 0.694807 0.538835 0.166 Uiso 1 1 calc R . . . .
H3C H 0.735734 0.758205 0.496225 0.166 Uiso 1 1 calc R . . . .
C4 C 0.7451(11) 0.8752(9) 0.5776(8) 0.132(5) Uani 1 1 d D U . . .
H4A H 0.809313 0.867434 0.592731 0.198 Uiso 1 1 calc R . . . .
H4B H 0.745110 0.895509 0.535797 0.198 Uiso 1 1 calc R . . . .
H4C H 0.714105 0.911194 0.604370 0.198 Uiso 1 1 calc R . . . .
C5 C 0.4271(10) 0.8257(9) 0.4412(8) 0.122(4) Uani 1 1 d D U . . .
C6 C 0.3809(11) 0.7554(10) 0.4180(7) 0.129(5) Uani 1 1 d D U . . .
H6A H 0.374866 0.757372 0.373145 0.194 Uiso 1 1 calc R . . . .
H6B H 0.418440 0.711356 0.430442 0.194 Uiso 1 1 calc R . . . .
H6C H 0.319027 0.751245 0.435115 0.194 Uiso 1 1 calc R . . . .
C7 C 0.5216(11) 0.8483(13) 0.4215(9) 0.153(6) Uani 1 1 d D U . . .
H7A H 0.521500 0.851490 0.376681 0.230 Uiso 1 1 calc R . . . .
H7B H 0.537953 0.897705 0.439214 0.230 Uiso 1 1 calc R . . . .
H7C H 0.567244 0.810430 0.435766 0.230 Uiso 1 1 calc R . . . .
C8 C 0.3618(13) 0.8925(11) 0.4287(10) 0.156(6) Uani 1 1 d D U . . .
H8A H 0.351557 0.898687 0.384320 0.235 Uiso 1 1 calc R . . . .
H8B H 0.302137 0.882911 0.447650 0.235 Uiso 1 1 calc R . . . .
H8C H 0.389712 0.938690 0.446027 0.235 Uiso 1 1 calc R . . . .
C9 C 0.4282(10) 0.8862(7) 0.6447(6) 0.108(3) Uani 1 1 d D U . . .
C10 C 0.4992(13) 0.9440(8) 0.6291(9) 0.139(5) Uani 1 1 d D U . . .
H10A H 0.480679 0.993453 0.644951 0.209 Uiso 1 1 calc R . . . .
H10B H 0.559667 0.929598 0.647728 0.209 Uiso 1 1 calc R . . . .
H10C H 0.503918 0.946814 0.584496 0.209 Uiso 1 1 calc R . . . .
C11 C 0.3287(11) 0.8995(9) 0.6278(9) 0.133(5) Uani 1 1 d D U . . .
H11A H 0.310263 0.949686 0.642200 0.199 Uiso 1 1 calc R . . . .
H11B H 0.319720 0.896997 0.583072 0.199 Uiso 1 1 calc R . . . .
H11C H 0.290512 0.860726 0.646797 0.199 Uiso 1 1 calc R . . . .
C12 C 0.4414(12) 0.8825(8) 0.7142(7) 0.120(4) Uani 1 1 d D U . . .
H12A H 0.426218 0.931827 0.731901 0.180 Uiso 1 1 calc R . . . .
H12B H 0.400242 0.843718 0.730421 0.180 Uiso 1 1 calc R . . . .
H12C H 0.506222 0.869741 0.724990 0.180 Uiso 1 1 calc R . . . .
C21 C 0.1302(6) 0.6851(6) 0.5390(4) 0.064(2) Uani 1 1 d D U . . .
C22 C 0.1595(8) 0.6542(6) 0.4781(4) 0.072(3) Uani 1 1 d D U . . .
H22A H 0.154819 0.694148 0.447001 0.108 Uiso 1 1 calc R . . . .
H22B H 0.223990 0.636331 0.481969 0.108 Uiso 1 1 calc R . . . .
H22C H 0.118803 0.611916 0.465829 0.108 Uiso 1 1 calc R . . . .
C23 C 0.1910(9) 0.7491(7) 0.5607(6) 0.082(3) Uani 1 1 d D U . . .
H23A H 0.183382 0.791967 0.532398 0.123 Uiso 1 1 calc R . . . .
H23B H 0.173291 0.764643 0.601780 0.123 Uiso 1 1 calc R . . . .
H23C H 0.256094 0.732672 0.562045 0.123 Uiso 1 1 calc R . . . .
C24 C 0.0271(7) 0.7002(7) 0.5404(6) 0.081(3) Uani 1 1 d D U . . .
H24A H 0.011203 0.743256 0.513688 0.121 Uiso 1 1 calc R . . . .
H24B H -0.007120 0.655255 0.525925 0.121 Uiso 1 1 calc R . . . .
H24C H 0.010103 0.711862 0.582462 0.121 Uiso 1 1 calc R . . . .
C25 C 0.1884(5) 0.6455(4) 0.7378(3) 0.0443(16) Uani 1 1 d D U . . .
C26 C 0.0876(6) 0.6361(7) 0.7218(5) 0.076(3) Uani 1 1 d D U . . .
H26A H 0.051337 0.643779 0.758462 0.113 Uiso 1 1 calc R . . . .
H26B H 0.068635 0.673347 0.690474 0.113 Uiso 1 1 calc R . . . .
H26C H 0.076366 0.584903 0.705780 0.113 Uiso 1 1 calc R . . . .
C27 C 0.2113(8) 0.7219(6) 0.7630(5) 0.079(3) Uani 1 1 d D U . . .
H27A H 0.173900 0.731674 0.798780 0.118 Uiso 1 1 calc R . . . .
H27B H 0.277537 0.723875 0.775120 0.118 Uiso 1 1 calc R . . . .
H27C H 0.197670 0.760284 0.731520 0.118 Uiso 1 1 calc R . . . .
C28 C 0.2196(8) 0.5849(7) 0.7843(5) 0.078(3) Uani 1 1 d D U . . .
H28A H 0.182922 0.589386 0.821161 0.118 Uiso 1 1 calc R . . . .
H28B H 0.210281 0.534612 0.766214 0.118 Uiso 1 1 calc R . . . .
H28C H 0.285695 0.592015 0.795400 0.118 Uiso 1 1 calc R . . . .
C29 C 0.1613(7) 0.4438(6) 0.6075(5) 0.080(3) Uani 1 1 d D U . . .
C30 C 0.2038(13) 0.3727(7) 0.6386(8) 0.124(5) Uani 1 1 d D U . . .
H30A H 0.179622 0.327307 0.617789 0.186 Uiso 1 1 calc R . . . .
H30B H 0.271705 0.374224 0.635987 0.186 Uiso 1 1 calc R . . . .
H30C H 0.187241 0.371557 0.681774 0.186 Uiso 1 1 calc R . . . .
C31 C 0.1870(8) 0.4439(6) 0.5406(5) 0.073(3) Uani 1 1 d D U . . .
H31A H 0.156052 0.401481 0.519299 0.109 Uiso 1 1 calc R . . . .
H31B H 0.167060 0.491623 0.521440 0.109 Uiso 1 1 calc R . . . .
H31C H 0.254590 0.438535 0.537909 0.109 Uiso 1 1 calc R . . . .
C32 C 0.0564(8) 0.4421(8) 0.6121(7) 0.107(4) Uani 1 1 d D U . . .
H32A H 0.030815 0.400286 0.587323 0.161 Uiso 1 1 calc R . . . .
H32B H 0.040395 0.434891 0.655037 0.161 Uiso 1 1 calc R . . . .
H32C H 0.030155 0.490100 0.597032 0.161 Uiso 1 1 calc R . . . .
C41 C 0.5822(7) 0.6502(6) 0.8180(5) 0.084(3) Uani 1 1 d D U . . .
C42 C 0.6563(9) 0.7077(8) 0.8061(5) 0.102(4) Uani 1 1 d D U . . .
H42A H 0.680906 0.727928 0.845248 0.153 Uiso 1 1 calc R . . . .
H42B H 0.706802 0.683638 0.784175 0.153 Uiso 1 1 calc R . . . .
H42C H 0.629719 0.749011 0.781203 0.153 Uiso 1 1 calc R . . . .
C43 C 0.4983(9) 0.6901(9) 0.8436(6) 0.108(4) Uani 1 1 d D U . . .
H43A H 0.515020 0.710872 0.884157 0.162 Uiso 1 1 calc R . . . .
H43B H 0.478703 0.731321 0.815987 0.162 Uiso 1 1 calc R . . . .
H43C H 0.447223 0.653853 0.847162 0.162 Uiso 1 1 calc R . . . .
C44 C 0.6190(9) 0.5866(7) 0.8592(5) 0.091(3) Uani 1 1 d D U . . .
H44A H 0.640856 0.607735 0.898660 0.137 Uiso 1 1 calc R . . . .
H44B H 0.569103 0.550079 0.865891 0.137 Uiso 1 1 calc R . . . .
H44C H 0.670679 0.561170 0.839574 0.137 Uiso 1 1 calc R . . . .
C45 C 0.5103(9) 0.4177(7) 0.7533(5) 0.083(3) Uani 1 1 d D U . . .
C46 C 0.4189(8) 0.4585(8) 0.7603(6) 0.095(4) Uani 1 1 d D U . . .
H46A H 0.368601 0.421365 0.763256 0.142 Uiso 1 1 calc R . . . .
H46B H 0.422109 0.489569 0.797504 0.142 Uiso 1 1 calc R . . . .
H46C H 0.406585 0.491085 0.724526 0.142 Uiso 1 1 calc R . . . .
C47 C 0.5349(12) 0.3728(9) 0.8107(6) 0.110(4) Uani 1 1 d D U . . .
H47A H 0.487255 0.334041 0.816748 0.165 Uiso 1 1 calc R . . . .
H47B H 0.595446 0.348307 0.806330 0.165 Uiso 1 1 calc R . . . .
H47C H 0.537825 0.406846 0.846152 0.165 Uiso 1 1 calc R . . . .
C48 C 0.5132(13) 0.3704(9) 0.6963(6) 0.119(5) Uani 1 1 d D U . . .
H48A H 0.464102 0.331993 0.696827 0.179 Uiso 1 1 calc R . . . .
H48B H 0.503527 0.402915 0.660191 0.179 Uiso 1 1 calc R . . . .
H48C H 0.573953 0.345496 0.694493 0.179 Uiso 1 1 calc R . . . .
C49 C 0.7770(8) 0.5337(8) 0.6842(6) 0.095(3) Uani 1 1 d D U . . .
C50 C 0.8169(11) 0.4850(11) 0.7350(8) 0.143(5) Uani 1 1 d D U . . .
H50A H 0.869459 0.455841 0.719970 0.214 Uiso 1 1 calc R . . . .
H50B H 0.838335 0.517086 0.769269 0.214 Uiso 1 1 calc R . . . .
H50C H 0.768954 0.450124 0.748869 0.214 Uiso 1 1 calc R . . . .
C51 C 0.7441(9) 0.4929(9) 0.6275(6) 0.109(4) Uani 1 1 d D U . . .
H51A H 0.796245 0.465301 0.610211 0.163 Uiso 1 1 calc R . . . .
H51B H 0.695006 0.457006 0.637651 0.163 Uiso 1 1 calc R . . . .
H51C H 0.719533 0.529526 0.597316 0.163 Uiso 1 1 calc R . . . .
C52 C 0.8477(8) 0.5925(9) 0.6663(9) 0.126(5) Uani 1 1 d D U . . .
H52A H 0.901195 0.567296 0.648587 0.189 Uiso 1 1 calc R . . . .
H52B H 0.819206 0.627180 0.636049 0.189 Uiso 1 1 calc R . . . .
H52C H 0.868518 0.621124 0.702767 0.189 Uiso 1 1 calc R . . . .


_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
U1 U1 3.6330(6) 3_666 ?
U1 K1 3.5638(14) . ?
U1 O1 2.231(5) . ?
U1 O21 2.225(4) . ?
U1 O41 2.220(5) . ?
U1 N1 2.086(11) 3_666 ?
U1 N1 2.018(12) . ?
U1 N2 2.577(13) 3_666 ?
U1 N2 2.492(11) . ?
K1 Si1 3.487(3) . ?
K1 Si2 3.466(2) . ?
K1 Si3 3.449(3) . ?
K1 O1 2.948(5) . ?
K1 O4 2.636(8) . ?
K1 O21 2.983(5) . ?
K1 O23 2.657(5) . ?
K1 O41 2.867(5) . ?
K1 O42 2.667(7) . ?
K1 C12 3.526(14) . ?
Si1 O1 1.592(6) . ?
Si1 O2 1.603(7) . ?
Si1 O3 1.586(10) . ?
Si1 O4 1.652(7) . ?
Si2 O21 1.586(5) . ?
Si2 O22 1.592(6) . ?
Si2 O23 1.625(5) . ?
Si2 O24 1.675(6) . ?
Si3 O41 1.606(5) . ?
Si3 O42 1.646(6) . ?
Si3 O43 1.623(8) . ?
Si3 O44 1.621(7) . ?
O2 C1 1.440(15) . ?
O3 C5 1.405(18) . ?
O4 C9 1.451(13) . ?
O22 C21 1.494(11) . ?
O23 C25 1.447(8) . ?
O24 C29 1.404(12) . ?
O42 C41 1.471(10) . ?
O43 C45 1.464(15) . ?
O44 C49 1.441(13) . ?
N2 N3 1.230(17) . ?
N3 N4 1.152(17) . ?
C1 C2 1.519(12) . ?
C1 C3 1.485(12) . ?
C1 C4 1.532(11) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.488(12) . ?
C5 C7 1.494(12) . ?
C5 C8 1.526(12) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.491(12) . ?
C9 C11 1.484(12) . ?
C9 C12 1.523(12) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C21 C22 1.511(10) . ?
C21 C23 1.495(11) . ?
C21 C24 1.508(10) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.490(10) . ?
C25 C27 1.488(10) . ?
C25 C28 1.531(10) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.542(12) . ?
C29 C31 1.519(11) . ?
C29 C32 1.516(11) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C41 C42 1.501(11) . ?
C41 C43 1.521(11) . ?
C41 C44 1.521(11) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.512(11) . ?
C45 C47 1.513(11) . ?
C45 C48 1.501(11) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.501(12) . ?
C49 C51 1.495(12) . ?
C49 C52 1.514(12) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 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
K1 U1 U1 171.76(3) . 3_666 ?
O1 U1 U1 130.98(12) . 3_666 ?
O1 U1 K1 55.59(13) . . ?
O1 U1 N2 173.6(3) . 3_666 ?
O1 U1 N2 85.9(3) . . ?
O21 U1 U1 124.68(12) . 3_666 ?
O21 U1 K1 56.49(12) . . ?
O21 U1 O1 88.38(19) . . ?
O21 U1 N2 139.2(3) . . ?
O21 U1 N2 94.0(3) . 3_666 ?
O41 U1 U1 119.03(13) . 3_666 ?
O41 U1 K1 53.51(13) . . ?
O41 U1 O1 88.9(2) . . ?
O41 U1 O21 94.37(18) . . ?
O41 U1 N2 125.8(3) . . ?
O41 U1 N2 96.8(3) . 3_666 ?
N1 U1 U1 27.2(4) 3_666 3_666 ?
N1 U1 U1 28.2(4) . 3_666 ?
N1 U1 K1 157.6(3) 3_666 . ?
N1 U1 K1 145.7(4) . . ?
N1 U1 O1 158.6(4) . . ?
N1 U1 O1 104.0(4) 3_666 . ?
N1 U1 O21 103.9(4) . . ?
N1 U1 O21 139.3(4) 3_666 . ?
N1 U1 O41 107.2(4) . . ?
N1 U1 O41 124.0(4) 3_666 . ?
N1 U1 N1 55.4(7) . 3_666 ?
N1 U1 N2 15.3(4) . 3_666 ?
N1 U1 N2 70.5(5) 3_666 3_666 ?
N2 U1 K1 130.4(3) 3_666 . ?
N2 U1 K1 140.5(3) . . ?
N2 U1 N2 88.5(4) . 3_666 ?
Si1 K1 U1 65.46(5) . . ?
Si1 K1 C12 68.3(3) . . ?
Si2 K1 U1 65.16(4) . . ?
Si2 K1 Si1 101.46(7) . . ?
Si2 K1 C12 128.3(3) . . ?
Si3 K1 U1 65.90(4) . . ?
Si3 K1 Si1 103.45(8) . . ?
Si3 K1 Si2 107.07(7) . . ?
Si3 K1 C12 124.6(3) . . ?
O1 K1 U1 38.62(10) . . ?
O1 K1 Si1 27.01(11) . . ?
O1 K1 Si2 87.86(12) . . ?
O1 K1 Si3 85.49(13) . . ?
O1 K1 O21 63.15(14) . . ?
O1 K1 C12 95.1(3) . . ?
O4 K1 U1 92.05(14) . . ?
O4 K1 Si1 27.01(14) . . ?
O4 K1 Si2 110.8(2) . . ?
O4 K1 Si3 121.54(19) . . ?
O4 K1 O1 53.96(17) . . ?
O4 K1 O21 101.1(2) . . ?
O4 K1 O23 118.5(2) . . ?
O4 K1 O41 113.97(19) . . ?
O4 K1 O42 122.2(3) . . ?
O4 K1 C12 42.3(3) . . ?
O21 K1 U1 38.46(9) . . ?
O21 K1 Si1 82.61(11) . . ?
O21 K1 Si2 27.16(9) . . ?
O21 K1 Si3 92.89(11) . . ?
O21 K1 C12 136.1(3) . . ?
O23 K1 U1 91.22(11) . . ?
O23 K1 Si1 120.74(13) . . ?
O23 K1 Si2 26.85(10) . . ?
O23 K1 Si3 115.48(14) . . ?
O23 K1 O1 113.39(16) . . ?
O23 K1 O21 53.94(13) . . ?
O23 K1 O41 105.62(16) . . ?
O23 K1 O42 118.7(2) . . ?
O23 K1 C12 114.7(3) . . ?
O41 K1 U1 38.51(10) . . ?
O41 K1 Si1 88.84(13) . . ?
O41 K1 Si2 87.63(11) . . ?
O41 K1 Si3 27.53(10) . . ?
O41 K1 O1 64.80(16) . . ?
O41 K1 O21 67.72(14) . . ?
O41 K1 C12 139.5(3) . . ?
O42 K1 U1 93.51(12) . . ?
O42 K1 Si1 116.48(17) . . ?
O42 K1 Si2 123.52(17) . . ?
O42 K1 Si3 27.64(12) . . ?
O42 K1 O1 107.27(19) . . ?
O42 K1 O21 117.64(17) . . ?
O42 K1 O41 55.16(15) . . ?
O42 K1 C12 104.8(3) . . ?
C12 K1 U1 133.7(3) . . ?
O1 Si1 K1 57.27(19) . . ?
O1 Si1 O2 115.3(4) . . ?
O1 Si1 O4 103.6(3) . . ?
O2 Si1 K1 123.8(3) . . ?
O2 Si1 O4 109.2(4) . . ?
O3 Si1 K1 126.0(3) . . ?
O3 Si1 O1 115.8(4) . . ?
O3 Si1 O2 107.7(4) . . ?
O3 Si1 O4 104.5(5) . . ?
O4 Si1 K1 46.4(3) . . ?
O21 Si2 K1 59.18(17) . . ?
O21 Si2 O22 117.4(3) . . ?
O21 Si2 O23 106.6(2) . . ?
O21 Si2 O24 110.3(3) . . ?
O22 Si2 K1 131.8(3) . . ?
O22 Si2 O23 113.8(3) . . ?
O22 Si2 O24 104.7(4) . . ?
O23 Si2 K1 47.62(17) . . ?
O23 Si2 O24 103.1(3) . . ?
O24 Si2 K1 122.0(3) . . ?
O41 Si3 K1 55.62(19) . . ?
O41 Si3 O42 104.3(3) . . ?
O41 Si3 O43 114.7(3) . . ?
O41 Si3 O44 114.7(4) . . ?
O42 Si3 K1 48.7(2) . . ?
O43 Si3 K1 129.8(3) . . ?
O43 Si3 O42 110.7(4) . . ?
O44 Si3 K1 122.3(3) . . ?
O44 Si3 O42 105.5(4) . . ?
O44 Si3 O43 106.6(4) . . ?
U1 O1 K1 85.79(17) . . ?
Si1 O1 U1 171.8(4) . . ?
Si1 O1 K1 95.7(2) . . ?
C1 O2 Si1 135.9(7) . . ?
C5 O3 Si1 139.7(9) . . ?
Si1 O4 K1 106.5(3) . . ?
C9 O4 K1 122.5(7) . . ?
C9 O4 Si1 131.0(8) . . ?
U1 O21 K1 85.06(14) . . ?
Si2 O21 U1 166.9(3) . . ?
Si2 O21 K1 93.7(2) . . ?
C21 O22 Si2 129.8(6) . . ?
Si2 O23 K1 105.5(2) . . ?
C25 O23 K1 121.4(4) . . ?
C25 O23 Si2 133.0(5) . . ?
C29 O24 Si2 129.3(6) . . ?
U1 O41 K1 87.98(17) . . ?
Si3 O41 U1 171.5(3) . . ?
Si3 O41 K1 96.8(2) . . ?
Si3 O42 K1 103.6(3) . . ?
C41 O42 K1 126.3(5) . . ?
C41 O42 Si3 129.3(6) . . ?
C45 O43 Si3 132.4(6) . . ?
C49 O44 Si3 132.5(8) . . ?
U1 N1 U1 124.6(7) . 3_666 ?
U1 N2 U1 91.5(4) . 3_666 ?
N3 N2 U1 129.9(9) . . ?
N4 N3 N2 178.4(15) . . ?
O2 C1 C2 108.5(10) . . ?
O2 C1 C3 109.8(11) . . ?
O2 C1 C4 103.0(11) . . ?
C2 C1 C4 109.8(12) . . ?
C3 C1 C2 109.9(12) . . ?
C3 C1 C4 115.4(12) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O3 C5 C6 109.6(12) . . ?
O3 C5 C7 104.2(14) . . ?
O3 C5 C8 103.7(14) . . ?
C6 C5 C7 121.6(17) . . ?
C6 C5 C8 108.6(15) . . ?
C7 C5 C8 107.6(15) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O4 C9 C10 112.0(11) . . ?
O4 C9 C11 107.3(10) . . ?
O4 C9 C12 105.9(11) . . ?
C10 C9 C12 101.1(13) . . ?
C11 C9 C10 119.8(15) . . ?
C11 C9 C12 109.9(13) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
K1 C12 H12A 157.2 . . ?
K1 C12 H12B 47.8 . . ?
K1 C12 H12C 84.1 . . ?
C9 C12 K1 81.5(7) . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O22 C21 C22 103.7(7) . . ?
O22 C21 C23 110.4(8) . . ?
O22 C21 C24 101.7(8) . . ?
C23 C21 C22 111.9(9) . . ?
C23 C21 C24 115.1(9) . . ?
C24 C21 C22 112.8(9) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O23 C25 C26 112.2(6) . . ?
O23 C25 C27 106.5(6) . . ?
O23 C25 C28 105.7(6) . . ?
C26 C25 C28 109.8(8) . . ?
C27 C25 C26 112.9(8) . . ?
C27 C25 C28 109.5(9) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O24 C29 C30 102.3(9) . . ?
O24 C29 C31 113.9(8) . . ?
O24 C29 C32 112.3(10) . . ?
C31 C29 C30 108.5(11) . . ?
C32 C29 C30 109.6(11) . . ?
C32 C29 C31 109.9(10) . . ?
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 . . ?
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 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O42 C41 C42 106.9(8) . . ?
O42 C41 C43 104.0(8) . . ?
O42 C41 C44 112.1(8) . . ?
C42 C41 C43 109.1(11) . . ?
C42 C41 C44 111.5(10) . . ?
C43 C41 C44 112.8(11) . . ?
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 . . ?
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 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O43 C45 C46 109.4(10) . . ?
O43 C45 C47 104.8(10) . . ?
O43 C45 C48 106.0(10) . . ?
C46 C45 C47 110.3(11) . . ?
C48 C45 C46 113.4(12) . . ?
C48 C45 C47 112.5(11) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O44 C49 C50 106.0(10) . . ?
O44 C49 C51 109.8(9) . . ?
O44 C49 C52 106.6(10) . . ?
C50 C49 C52 109.9(13) . . ?
C51 C49 C50 115.9(14) . . ?
C51 C49 C52 108.3(12) . . ?
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 . . ?
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 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 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
K1 Si1 O2 C1 34.5(12) . . . . ?
K1 Si1 O3 C5 -130.6(13) . . . . ?
K1 Si1 O4 C9 -178.5(13) . . . . ?
K1 Si2 O21 U1 83.9(12) . . . . ?
K1 Si2 O22 C21 29.5(9) . . . . ?
K1 Si2 O23 C25 -177.2(8) . . . . ?
K1 Si2 O24 C29 -147.8(8) . . . . ?
K1 Si3 O42 C41 -170.1(11) . . . . ?
K1 Si3 O43 C45 30.2(9) . . . . ?
K1 Si3 O44 C49 -136.7(9) . . . . ?
K1 O4 C9 C10 142.9(11) . . . . ?
K1 O4 C9 C11 -83.8(14) . . . . ?
K1 O4 C9 C12 33.5(14) . . . . ?
K1 O23 C25 C26 160.7(6) . . . . ?
K1 O23 C25 C27 36.7(9) . . . . ?
K1 O23 C25 C28 -79.7(8) . . . . ?
K1 O42 C41 C42 -83.9(10) . . . . ?
K1 O42 C41 C43 31.4(12) . . . . ?
K1 O42 C41 C44 153.6(8) . . . . ?
Si1 O2 C1 C2 -41.6(16) . . . . ?
Si1 O2 C1 C3 78.6(14) . . . . ?
Si1 O2 C1 C4 -157.9(10) . . . . ?
Si1 O3 C5 C6 77.7(17) . . . . ?
Si1 O3 C5 C7 -54(2) . . . . ?
Si1 O3 C5 C8 -166.5(12) . . . . ?
Si1 O4 C9 C10 -38.8(18) . . . . ?
Si1 O4 C9 C11 94.6(14) . . . . ?
Si1 O4 C9 C12 -148.1(10) . . . . ?
Si2 O22 C21 C22 87.0(9) . . . . ?
Si2 O22 C21 C23 -33.1(11) . . . . ?
Si2 O22 C21 C24 -155.8(7) . . . . ?
Si2 O23 C25 C26 -22.5(11) . . . . ?
Si2 O23 C25 C27 -146.5(7) . . . . ?
Si2 O23 C25 C28 97.1(8) . . . . ?
Si2 O24 C29 C30 149.5(9) . . . . ?
Si2 O24 C29 C31 32.7(13) . . . . ?
Si2 O24 C29 C32 -93.1(11) . . . . ?
Si3 O42 C41 C42 84.1(12) . . . . ?
Si3 O42 C41 C43 -160.5(9) . . . . ?
Si3 O42 C41 C44 -38.3(13) . . . . ?
Si3 O43 C45 C46 -38.8(12) . . . . ?
Si3 O43 C45 C47 -157.0(8) . . . . ?
Si3 O43 C45 C48 83.9(12) . . . . ?
Si3 O44 C49 C50 -89.1(14) . . . . ?
Si3 O44 C49 C51 36.8(16) . . . . ?
Si3 O44 C49 C52 153.8(10) . . . . ?
O1 Si1 O2 C1 -31.7(12) . . . . ?
O1 Si1 O3 C5 -63.6(14) . . . . ?
O1 Si1 O4 K1 4.6(5) . . . . ?
O1 Si1 O4 C9 -174.0(11) . . . . ?
O2 Si1 O1 K1 115.3(4) . . . . ?
O2 Si1 O3 C5 67.1(15) . . . . ?
O2 Si1 O4 K1 -118.8(4) . . . . ?
O2 Si1 O4 C9 62.7(12) . . . . ?
O3 Si1 O1 K1 -117.7(4) . . . . ?
O3 Si1 O2 C1 -162.7(11) . . . . ?
O3 Si1 O4 K1 126.2(4) . . . . ?
O3 Si1 O4 C9 -52.3(12) . . . . ?
O4 Si1 O1 K1 -3.9(4) . . . . ?
O4 Si1 O2 C1 84.3(12) . . . . ?
O4 Si1 O3 C5 -176.8(13) . . . . ?
O4 C9 C12 K1 -20.6(8) . . . . ?
O21 Si2 O22 C21 -42.3(8) . . . . ?
O21 Si2 O23 K1 5.3(3) . . . . ?
O21 Si2 O23 C25 -171.9(6) . . . . ?
O21 Si2 O24 C29 -82.2(9) . . . . ?
O22 Si2 O21 U1 -151.7(12) . . . . ?
O22 Si2 O21 K1 124.4(3) . . . . ?
O22 Si2 O23 K1 -125.7(3) . . . . ?
O22 Si2 O23 C25 57.2(7) . . . . ?
O22 Si2 O24 C29 44.9(9) . . . . ?
O23 Si2 O21 U1 79.4(13) . . . . ?
O23 Si2 O21 K1 -4.5(3) . . . . ?
O23 Si2 O22 C21 83.1(7) . . . . ?
O23 Si2 O24 C29 164.3(8) . . . . ?
O24 Si2 O21 U1 -32.0(13) . . . . ?
O24 Si2 O21 K1 -115.9(3) . . . . ?
O24 Si2 O22 C21 -165.0(7) . . . . ?
O24 Si2 O23 K1 121.5(3) . . . . ?
O24 Si2 O23 C25 -55.6(7) . . . . ?
O41 Si3 O42 K1 -1.6(4) . . . . ?
O41 Si3 O42 C41 -171.7(8) . . . . ?
O41 Si3 O43 C45 -34.6(9) . . . . ?
O41 Si3 O44 C49 -73.1(11) . . . . ?
O42 Si3 O41 K1 1.4(4) . . . . ?
O42 Si3 O43 C45 83.1(8) . . . . ?
O42 Si3 O44 C49 172.7(10) . . . . ?
O43 Si3 O41 K1 122.7(3) . . . . ?
O43 Si3 O42 K1 -125.4(3) . . . . ?
O43 Si3 O42 C41 64.5(9) . . . . ?
O43 Si3 O44 C49 55.0(10) . . . . ?
O44 Si3 O41 K1 -113.5(4) . . . . ?
O44 Si3 O42 K1 119.6(4) . . . . ?
O44 Si3 O42 C41 -50.4(10) . . . . ?
O44 Si3 O43 C45 -162.6(8) . . . . ?
C10 C9 C12 K1 -137.5(10) . . . . ?
C11 C9 C12 K1 94.9(10) . . . . ?

_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 0.000 0.000 0.500 286.2 114.0 '0.5 (C7 H8)'
2 0.153 0.238 0.242 21.5 5.8 ?
3 -0.153 0.762 0.758 21.5 5.9 ?
4 0.500 0.500 0.000 286.2 114.0 '0.5 (C7 H8)'
5 0.347 0.738 0.258 21.5 5.9 ?
6 0.653 0.262 0.742 21.5 5.8 ?


_olex2_submission_special_instructions 'No special instructions were received'
