# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_Loka
_database_code_depnum_ccdc_archive 'CCDC 182419'
_audit_update_record             
;
2016-12-19 deposited with the CCDC.
2017-01-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C100 H194 K6 O32 Si14'
_chemical_formula_sum            'C100 H194 K6 O32 Si14'
_chemical_formula_weight         2536.40

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   15.1248(6)
_cell_length_b                   15.1905(6)
_cell_length_c                   16.8898(6)
_cell_angle_alpha                101.994(3)
_cell_angle_beta                 96.467(3)
_cell_angle_gamma                115.554(3)
_cell_volume                     3333.3(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    5929
_cell_measurement_theta_min      1.6
_cell_measurement_theta_max      25.9

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_F_000             1360
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.389
_shelx_estimated_absorpt_T_min   0.909
_shelx_estimated_absorpt_T_max   0.970
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.9
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_process_details   'SADABS (Bruker/Siemens, 1999)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'SMART CCD System (Bruker)'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 8.192
_diffrn_reflns_number            17619
_diffrn_reflns_av_unetI/netI     0.1178
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.551
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             11495
_reflns_number_gt                6880
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'SMART CCD System (Bruker)'
_computing_cell_refinement       'SMART CCD System (Bruker)'
_computing_data_reduction        'SMART CCD System (Bruker)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    'Diamond (Brandenburg, 1999)'
_computing_publication_material  'SHELXL-2016/4 (Sheldrick, 2016)'
_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)+(0.0342P)²+0.7959P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11495
_refine_ls_number_parameters     685
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1268
_refine_ls_R_factor_gt           0.0617
_refine_ls_wR_factor_ref         0.1275
_refine_ls_wR_factor_gt          0.1015
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.000
_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
C11 C 0.1938(3) 0.5220(3) 0.2183(3) 0.0298(11) Uani 1 1 d . . . . .
H11 H 0.129199 0.515665 0.189016 0.036 Uiso 1 1 calc R U . . .
C12 C 0.1691(4) 0.4749(3) 0.2902(3) 0.0431(14) Uani 1 1 d . . . . .
H12A H 0.231355 0.480649 0.322171 0.052 Uiso 1 1 calc R U . . .
H12B H 0.144667 0.513788 0.328127 0.052 Uiso 1 1 calc R U . . .
C13 C 0.0899(4) 0.3637(4) 0.2603(4) 0.070(2) Uani 1 1 d . . . . .
H13A H 0.025079 0.358191 0.234199 0.084 Uiso 1 1 calc R U . . .
H13B H 0.080062 0.335524 0.308296 0.084 Uiso 1 1 calc R U . . .
C14 C 0.1220(5) 0.3018(4) 0.1971(5) 0.077(2) Uani 1 1 d . . . . .
H14A H 0.183200 0.301653 0.224699 0.092 Uiso 1 1 calc R U . . .
H14B H 0.067843 0.230436 0.176169 0.092 Uiso 1 1 calc R U . . .
C15 C 0.1430(5) 0.3459(4) 0.1251(4) 0.071(2) Uani 1 1 d . . . . .
H15A H 0.080136 0.340282 0.094521 0.086 Uiso 1 1 calc R U . . .
H15B H 0.166071 0.306262 0.086440 0.086 Uiso 1 1 calc R U . . .
C16 C 0.2236(4) 0.4580(3) 0.1547(3) 0.0435(14) Uani 1 1 d . . . . .
H16A H 0.233107 0.485530 0.106325 0.052 Uiso 1 1 calc R U . . .
H16B H 0.288406 0.462938 0.180214 0.052 Uiso 1 1 calc R U . . .
C21 C 0.2264(3) 0.6975(3) 0.0018(3) 0.0259(10) Uani 1 1 d . . . . .
H21 H 0.213290 0.741514 -0.029374 0.031 Uiso 1 1 calc R U . . .
C22 C 0.1254(3) 0.6023(4) -0.0114(3) 0.0417(13) Uani 1 1 d . . . . .
H22A H 0.134887 0.559867 0.022611 0.050 Uiso 1 1 calc R U . . .
H22B H 0.076413 0.623454 0.008316 0.050 Uiso 1 1 calc R U . . .
C23 C 0.0820(4) 0.5380(4) -0.1027(3) 0.0533(15) Uani 1 1 d . . . . .
H23A H 0.019884 0.475152 -0.107034 0.064 Uiso 1 1 calc R U . . .
H23B H 0.064027 0.576863 -0.135937 0.064 Uiso 1 1 calc R U . . .
C24 C 0.1576(4) 0.5099(4) -0.1371(3) 0.0586(16) Uani 1 1 d . . . . .
H24A H 0.170411 0.465446 -0.107290 0.070 Uiso 1 1 calc R U . . .
H24B H 0.129270 0.471317 -0.196640 0.070 Uiso 1 1 calc R U . . .
C25 C 0.2558(4) 0.6034(4) -0.1280(3) 0.0535(16) Uani 1 1 d . . . . .
H25A H 0.244149 0.645011 -0.161785 0.064 Uiso 1 1 calc R U . . .
H25B H 0.304255 0.582321 -0.149076 0.064 Uiso 1 1 calc R U . . .
C26 C 0.3004(4) 0.6675(4) -0.0367(3) 0.0435(14) Uani 1 1 d . . . . .
H26A H 0.362495 0.729997 -0.033089 0.052 Uiso 1 1 calc R U . . .
H26B H 0.319172 0.628304 -0.004339 0.052 Uiso 1 1 calc R U . . .
C31 C 0.6181(3) 0.9759(3) 0.1630(3) 0.0282(11) Uani 1 1 d . . . . .
H31 H 0.631628 0.916577 0.145875 0.034 Uiso 1 1 calc R U . . .
C32 C 0.7065(3) 1.0554(4) 0.2358(3) 0.0432(13) Uani 1 1 d . . . . .
H32A H 0.695558 1.115366 0.254992 0.052 Uiso 1 1 calc R U . . .
H32B H 0.707848 1.025918 0.282662 0.052 Uiso 1 1 calc R U . . .
C33 C 0.8086(4) 1.0902(4) 0.2113(4) 0.0591(17) Uani 1 1 d . . . . .
H33A H 0.862435 1.143927 0.258798 0.071 Uiso 1 1 calc R U . . .
H33B H 0.823318 1.031962 0.197909 0.071 Uiso 1 1 calc R U . . .
C34 C 0.8077(4) 1.1310(4) 0.1366(4) 0.0564(16) Uani 1 1 d . . . . .
H34A H 0.872182 1.148279 0.119415 0.068 Uiso 1 1 calc R U . . .
H34B H 0.800949 1.193970 0.152113 0.068 Uiso 1 1 calc R U . . .
C35 C 0.7211(4) 1.0529(4) 0.0643(3) 0.0471(14) Uani 1 1 d . . . . .
H35A H 0.731728 0.992800 0.045154 0.057 Uiso 1 1 calc R U . . .
H35B H 0.720122 1.082649 0.017546 0.057 Uiso 1 1 calc R U . . .
C36 C 0.6195(3) 1.0190(4) 0.0888(3) 0.0367(12) Uani 1 1 d . . . . .
H36A H 0.605853 1.077818 0.102963 0.044 Uiso 1 1 calc R U . . .
H36B H 0.565453 0.966369 0.040844 0.044 Uiso 1 1 calc R U . . .
C41 C 0.5865(3) 0.7292(3) 0.2398(3) 0.0259(11) Uani 1 1 d . . . . .
H41 H 0.651752 0.789179 0.242932 0.031 Uiso 1 1 calc R U . . .
C42 C 0.6122(4) 0.6533(4) 0.2710(3) 0.0400(13) Uani 1 1 d . . . . .
H42A H 0.649377 0.684792 0.329912 0.048 Uiso 1 1 calc R U . . .
H42B H 0.549049 0.592250 0.268009 0.048 Uiso 1 1 calc R U . . .
C43 C 0.6760(4) 0.6210(4) 0.2197(3) 0.0567(16) Uani 1 1 d . . . . .
H43A H 0.741639 0.680981 0.226342 0.068 Uiso 1 1 calc R U . . .
H43B H 0.689135 0.570437 0.240525 0.068 Uiso 1 1 calc R U . . .
C44 C 0.6228(5) 0.5749(4) 0.1282(3) 0.0546(16) Uani 1 1 d . . . . .
H44A H 0.561453 0.510254 0.121026 0.066 Uiso 1 1 calc R U . . .
H44B H 0.667665 0.559198 0.096093 0.066 Uiso 1 1 calc R U . . .
C45 C 0.5937(4) 0.6464(4) 0.0940(3) 0.0416(13) Uani 1 1 d . . . . .
H45A H 0.554015 0.611239 0.035962 0.050 Uiso 1 1 calc R U . . .
H45B H 0.655420 0.706942 0.093678 0.050 Uiso 1 1 calc R U . . .
C46 C 0.5315(3) 0.6804(3) 0.1467(3) 0.0336(12) Uani 1 1 d . . . . .
H46A H 0.466089 0.620701 0.141245 0.040 Uiso 1 1 calc R U . . .
H46B H 0.517779 0.730234 0.125341 0.040 Uiso 1 1 calc R U . . .
C51 C 0.1301(3) 0.7638(3) 0.4201(3) 0.0304(11) Uani 1 1 d . . . . .
H51 H 0.113149 0.820373 0.439267 0.037 Uiso 1 1 calc R U . . .
C52 C 0.0369(3) 0.6775(4) 0.3547(3) 0.0404(13) Uani 1 1 d . . . . .
H52A H 0.051868 0.621189 0.331985 0.048 Uiso 1 1 calc R U . . .
H52B H 0.022308 0.703249 0.308255 0.048 Uiso 1 1 calc R U . . .
C53 C -0.0569(4) 0.6363(4) 0.3916(4) 0.0617(17) Uani 1 1 d . . . . .
H53A H -0.077404 0.689929 0.407810 0.074 Uiso 1 1 calc R U . . .
H53B H -0.113297 0.577556 0.349010 0.074 Uiso 1 1 calc R U . . .
C54 C -0.0344(4) 0.6036(5) 0.4669(4) 0.0638(18) Uani 1 1 d . . . . .
H54A H -0.094342 0.580460 0.490998 0.077 Uiso 1 1 calc R U . . .
H54B H -0.020761 0.545153 0.449132 0.077 Uiso 1 1 calc R U . . .
C55 C 0.0550(4) 0.6883(4) 0.5329(3) 0.0516(15) Uani 1 1 d . . . . .
H55A H 0.068963 0.662396 0.579385 0.062 Uiso 1 1 calc R U . . .
H55B H 0.039125 0.744165 0.555059 0.062 Uiso 1 1 calc R U . . .
C56 C 0.1492(4) 0.7298(4) 0.4961(3) 0.0403(13) Uani 1 1 d . . . . .
H56A H 0.205450 0.788090 0.539179 0.048 Uiso 1 1 calc R U . . .
H56B H 0.169646 0.675943 0.480338 0.048 Uiso 1 1 calc R U . . .
C61 C 0.0953(3) 0.9159(3) 0.1951(3) 0.0269(11) Uani 1 1 d . . . . .
H61 H 0.080559 0.945437 0.247510 0.032 Uiso 1 1 calc R U . . .
C62 C 0.0053(3) 0.8102(3) 0.1546(3) 0.0456(14) Uani 1 1 d . . . . .
H62A H -0.001461 0.767740 0.192999 0.055 Uiso 1 1 calc R U . . .
H62B H 0.017991 0.777187 0.103203 0.055 Uiso 1 1 calc R U . . .
C63 C -0.0934(4) 0.8151(4) 0.1329(4) 0.0622(17) Uani 1 1 d . . . . .
H63A H -0.148313 0.745705 0.103862 0.075 Uiso 1 1 calc R U . . .
H63B H -0.110385 0.840374 0.184890 0.075 Uiso 1 1 calc R U . . .
C64 C -0.0859(4) 0.8846(4) 0.0779(4) 0.0540(15) Uani 1 1 d . . . . .
H64A H -0.149035 0.889895 0.068748 0.065 Uiso 1 1 calc R U . . .
H64B H -0.077248 0.855003 0.023139 0.065 Uiso 1 1 calc R U . . .
C65 C 0.0029(4) 0.9905(4) 0.1182(3) 0.0501(15) Uani 1 1 d . . . . .
H65A H 0.009067 1.033017 0.079842 0.060 Uiso 1 1 calc R U . . .
H65B H -0.009717 1.023136 0.169777 0.060 Uiso 1 1 calc R U . . .
C66 C 0.1007(4) 0.9853(3) 0.1388(3) 0.0383(12) Uani 1 1 d . . . . .
H66A H 0.155916 1.054828 0.167042 0.046 Uiso 1 1 calc R U . . .
H66B H 0.116689 0.959444 0.086460 0.046 Uiso 1 1 calc R U . . .
C71 C 0.4533(3) 1.1913(3) 0.2221(3) 0.0269(11) Uani 1 1 d . . . . .
H71 H 0.527564 1.234556 0.230884 0.032 Uiso 1 1 calc R U . . .
C72 C 0.4094(4) 1.2618(3) 0.2554(3) 0.0393(13) Uani 1 1 d . . . . .
H72A H 0.336860 1.219967 0.252103 0.047 Uiso 1 1 calc R U . . .
H72B H 0.443100 1.298121 0.314701 0.047 Uiso 1 1 calc R U . . .
C73 C 0.4217(5) 1.3396(4) 0.2078(3) 0.0543(16) Uani 1 1 d . . . . .
H73A H 0.388438 1.379969 0.229606 0.065 Uiso 1 1 calc R U . . .
H73B H 0.494229 1.386895 0.216433 0.065 Uiso 1 1 calc R U . . .
C74 C 0.3766(4) 1.2885(4) 0.1156(3) 0.0510(15) Uani 1 1 d . . . . .
H74A H 0.388620 1.340943 0.085947 0.061 Uiso 1 1 calc R U . . .
H74B H 0.302894 1.246094 0.106276 0.061 Uiso 1 1 calc R U . . .
C75 C 0.4231(4) 1.2219(4) 0.0810(3) 0.0451(14) Uani 1 1 d . . . . .
H75A H 0.495726 1.265295 0.085709 0.054 Uiso 1 1 calc R U . . .
H75B H 0.390693 1.186789 0.021313 0.054 Uiso 1 1 calc R U . . .
C76 C 0.4103(4) 1.1421(3) 0.1281(3) 0.0369(12) Uani 1 1 d . . . . .
H76A H 0.337808 1.093874 0.117834 0.044 Uiso 1 1 calc R U . . .
H76B H 0.444811 1.103022 0.106444 0.044 Uiso 1 1 calc R U . . .
C100 C 0.1704(5) 1.1912(5) 0.3575(4) 0.084(2) Uani 1 1 d . . . . .
H10A H 0.226989 1.204872 0.330282 0.100 Uiso 1 1 calc R U . . .
H10B H 0.108657 1.135800 0.319087 0.100 Uiso 1 1 calc R U . . .
H10C H 0.162349 1.252690 0.373142 0.100 Uiso 1 1 calc R U . . .
C101 C 0.1125(6) 1.1429(6) 0.4697(5) 0.092(3) Uani 1 1 d . . . . .
H10D H 0.050211 1.084137 0.433024 0.111 Uiso 1 1 calc R U . . .
H10E H 0.099985 1.202575 0.482547 0.111 Uiso 1 1 calc R U . . .
C102 C 0.1370(7) 1.1199(6) 0.5477(4) 0.103(3) Uani 1 1 d . . . . .
H10F H 0.201823 1.176568 0.582566 0.123 Uiso 1 1 calc R U . . .
H10G H 0.084190 1.113891 0.579034 0.123 Uiso 1 1 calc R U . . .
C103 C 0.1773(5) 1.0090(5) 0.6041(4) 0.0722(19) Uani 1 1 d . . . . .
H10H H 0.180515 0.944792 0.588473 0.087 Uiso 1 1 calc R U . . .
H10I H 0.244243 1.064414 0.633740 0.087 Uiso 1 1 calc R U . . .
H10J H 0.129995 1.003525 0.640330 0.087 Uiso 1 1 calc R U . . .
C200 C 0.4264(5) 0.5006(5) 0.4019(4) 0.089(2) Uani 1 1 d . . . . .
H20A H 0.478190 0.552007 0.382844 0.107 Uiso 1 1 calc R U . . .
H20B H 0.450437 0.454135 0.416012 0.107 Uiso 1 1 calc R U . . .
H20C H 0.364825 0.462030 0.357554 0.107 Uiso 1 1 calc R U . . .
C201 C 0.3309(4) 0.4789(4) 0.5038(4) 0.0551(16) Uani 1 1 d . . . . .
H20D H 0.349688 0.426162 0.512634 0.066 Uiso 1 1 calc R U . . .
H20E H 0.265460 0.444780 0.462926 0.066 Uiso 1 1 calc R U . . .
C202 C 0.3222(4) 0.5344(4) 0.5838(4) 0.0557(16) Uani 1 1 d . . . . .
H20F H 0.276059 0.485062 0.609058 0.067 Uiso 1 1 calc R U . . .
H20G H 0.389081 0.573074 0.622912 0.067 Uiso 1 1 calc R U . . .
C203 C 0.2707(4) 0.6528(4) 0.6436(4) 0.0649(18) Uani 1 1 d . . . . .
H20H H 0.244972 0.698914 0.631676 0.078 Uiso 1 1 calc R U . . .
H20I H 0.222285 0.602383 0.665775 0.078 Uiso 1 1 calc R U . . .
H20J H 0.335172 0.691945 0.684615 0.078 Uiso 1 1 calc R U . . .
O1 O 0.3430(2) 0.8997(2) 0.44119(18) 0.0308(8) Uani 1 1 d . . . . .
O2 O 0.4752(2) 1.1411(2) 0.38004(18) 0.0294(7) Uani 1 1 d . . . . .
O3 O 0.5602(2) 0.8258(2) 0.40064(17) 0.0271(7) Uani 1 1 d . . . . .
O4 O 0.5019(2) 0.86529(19) 0.26379(17) 0.0259(7) Uani 1 1 d . . . . .
O5 O 0.4830(2) 1.0228(2) 0.24442(18) 0.0302(8) Uani 1 1 d . . . . .
O6 O 0.3994(2) 0.6808(2) 0.28220(18) 0.0267(7) Uani 1 1 d . . . . .
O7 O 0.4019(2) 0.8532(2) 0.11930(17) 0.0266(7) Uani 1 1 d . . . . .
O8 O 0.3091(2) 1.0237(2) 0.25761(18) 0.0292(7) Uani 1 1 d . . . . .
O9 O 0.2767(2) 0.7009(2) 0.16979(18) 0.0313(8) Uani 1 1 d . . . . .
O10 O 0.2555(2) 0.7180(2) 0.32722(18) 0.0318(8) Uani 1 1 d . . . . .
O11 O 0.2273(2) 0.8407(2) 0.14449(18) 0.0324(8) Uani 1 1 d . . . . .
O12 O 0.2075(2) 0.8593(2) 0.30147(19) 0.0327(8) Uani 1 1 d . . . . .
O13 O 0.1896(3) 1.1629(3) 0.4292(3) 0.0641(12) Uani 1 1 d . . . . .
O14 O 0.1440(3) 1.0296(3) 0.5314(2) 0.0550(10) Uani 1 1 d . . . . .
O15 O 0.4055(3) 0.5495(3) 0.4733(2) 0.0563(11) Uani 1 1 d . . . . .
O16 O 0.2849(3) 0.6022(3) 0.5693(2) 0.0477(9) Uani 1 1 d . . . . .
SI1 Si 0.28469(9) 0.66028(8) 0.25068(8) 0.0230(3) Uani 1 1 d . . . . .
SI2 Si 0.28338(9) 0.77507(9) 0.11196(8) 0.0233(3) Uani 1 1 d . . . . .
SI3 Si 0.49740(9) 0.92757(9) 0.19727(8) 0.0232(3) Uani 1 1 d . . . . .
SI4 Si 0.51493(9) 0.77862(9) 0.30388(8) 0.0237(3) Uani 1 1 d . . . . .
SI5 Si 0.24371(9) 0.81734(9) 0.37549(8) 0.0225(3) Uani 1 1 d . . . . .
SI6 Si 0.21497(9) 0.91045(9) 0.22633(8) 0.0230(3) Uani 1 1 d . . . . .
SI7 Si 0.43366(9) 1.09654(9) 0.28305(8) 0.0236(3) Uani 1 1 d . . . . .
K1 K 0.53345(7) 1.00149(7) 0.41131(6) 0.0283(2) Uani 1 1 d . . . . .
K2 K 0.31787(8) 1.07651(7) 0.45142(6) 0.0325(3) Uani 1 1 d . . . . .
K3 K 0.40675(8) 0.73496(7) 0.47589(6) 0.0324(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C11 C16 1.534(6) . ?
C11 C12 1.536(6) . ?
C11 SI1 1.861(4) . ?
C12 C13 1.519(6) . ?
C13 C14 1.533(8) . ?
C14 C15 1.506(8) . ?
C15 C16 1.534(6) . ?
C21 C22 1.536(6) . ?
C21 C26 1.538(6) . ?
C21 SI2 1.856(4) . ?
C22 C23 1.535(6) . ?
C23 C24 1.515(6) . ?
C24 C25 1.511(7) . ?
C25 C26 1.535(6) . ?
C31 C36 1.529(6) . ?
C31 C32 1.541(6) . ?
C31 SI3 1.862(4) . ?
C32 C33 1.538(6) . ?
C33 C34 1.519(7) . ?
C34 C35 1.520(7) . ?
C35 C36 1.531(6) . ?
C41 C42 1.534(6) . ?
C41 C46 1.549(6) . ?
C41 SI4 1.879(4) . ?
C42 C43 1.531(6) . ?
C43 C44 1.520(7) . ?
C44 C45 1.523(7) . ?
C45 C46 1.537(6) . ?
C51 C56 1.524(6) . ?
C51 C52 1.542(6) . ?
C51 SI5 1.877(4) . ?
C52 C53 1.545(6) . ?
C53 C54 1.514(7) . ?
C54 C55 1.513(7) . ?
C55 C56 1.550(6) . ?
C61 C62 1.532(6) . ?
C61 C66 1.543(6) . ?
C61 SI6 1.869(4) . ?
C62 C63 1.533(7) . ?
C63 C64 1.523(7) . ?
C64 C65 1.526(7) . ?
C65 C66 1.521(6) . ?
C71 C72 1.533(5) . ?
C71 C76 1.535(6) . ?
C71 SI7 1.882(4) . ?
C72 C73 1.523(6) . ?
C73 C74 1.515(7) . ?
C74 C75 1.524(6) . ?
C75 C76 1.539(6) . ?
C100 O13 1.407(7) . ?
C101 O13 1.372(6) . ?
C101 C102 1.479(9) . ?
C102 O14 1.393(7) . ?
C103 O14 1.421(6) . ?
C200 O15 1.421(6) . ?
C201 O15 1.417(6) . ?
C201 C202 1.488(7) . ?
C202 O16 1.420(6) . ?
C203 O16 1.418(6) . ?
O1 SI5 1.574(3) . ?
O1 K1 2.632(3) 2_676 ?
O1 K1 2.784(3) . ?
O1 K2 2.844(3) . ?
O1 K3 3.178(3) . ?
O2 SI7 1.574(3) . ?
O2 K3 2.621(3) 2_676 ?
O2 K2 2.683(3) . ?
O2 K1 2.744(3) . ?
O3 SI4 1.578(3) . ?
O3 K2 2.628(3) 2_676 ?
O3 K3 2.745(3) . ?
O3 K1 2.840(3) . ?
O4 SI3 1.626(3) . ?
O4 SI4 1.672(3) . ?
O4 K1 2.730(3) . ?
O5 SI3 1.614(3) . ?
O5 SI7 1.663(3) . ?
O5 K1 2.956(3) . ?
O6 SI1 1.627(3) . ?
O6 SI4 1.669(3) . ?
O6 K3 3.180(3) . ?
O7 SI3 1.625(3) . ?
O7 SI2 1.640(3) . ?
O8 SI6 1.614(3) . ?
O8 SI7 1.668(3) . ?
O8 K2 3.177(3) . ?
O9 SI2 1.617(3) . ?
O9 SI1 1.624(3) . ?
O10 SI1 1.621(3) . ?
O10 SI5 1.652(3) . ?
O10 K3 3.088(3) . ?
O11 SI2 1.620(3) . ?
O11 SI6 1.639(3) . ?
O12 SI6 1.611(3) . ?
O12 SI5 1.657(3) . ?
O12 K2 3.303(3) . ?
O13 K2 2.804(4) . ?
O14 K2 2.972(4) . ?
O15 K3 2.801(3) . ?
O16 K3 2.954(3) . ?
SI1 K3 3.7393(17) . ?
SI4 K3 3.5346(15) . ?
SI5 K2 3.4886(15) . ?
SI5 K3 3.6229(16) . ?
SI5 K1 3.9395(15) . ?
SI6 K2 3.8122(16) . ?
K1 O1 2.632(3) 2_676 ?
K1 K1 3.2712(18) 2_676 ?
K1 K2 3.7552(14) 2_676 ?
K2 O3 2.628(3) 2_676 ?
K2 K1 3.7553(14) 2_676 ?
K2 K3 3.7621(15) 2_676 ?
K3 O2 2.621(3) 2_676 ?
K3 K2 3.7621(15) 2_676 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C16 C11 C12 110.3(4) . . ?
C16 C11 SI1 113.2(3) . . ?
C12 C11 SI1 114.9(3) . . ?
C13 C12 C11 112.5(5) . . ?
C12 C13 C14 110.8(4) . . ?
C15 C14 C13 111.0(5) . . ?
C14 C15 C16 111.5(5) . . ?
C15 C16 C11 111.4(4) . . ?
C22 C21 C26 110.0(3) . . ?
C22 C21 SI2 114.1(3) . . ?
C26 C21 SI2 110.9(3) . . ?
C23 C22 C21 112.9(4) . . ?
C24 C23 C22 110.7(4) . . ?
C25 C24 C23 111.5(4) . . ?
C24 C25 C26 111.0(4) . . ?
C25 C26 C21 112.3(4) . . ?
C36 C31 C32 109.3(4) . . ?
C36 C31 SI3 116.0(3) . . ?
C32 C31 SI3 111.1(3) . . ?
C33 C32 C31 112.3(4) . . ?
C34 C33 C32 110.7(5) . . ?
C33 C34 C35 110.9(4) . . ?
C34 C35 C36 111.8(4) . . ?
C31 C36 C35 111.5(4) . . ?
C42 C41 C46 108.7(3) . . ?
C42 C41 SI4 114.3(3) . . ?
C46 C41 SI4 112.5(3) . . ?
C43 C42 C41 111.9(4) . . ?
C44 C43 C42 110.9(5) . . ?
C43 C44 C45 112.0(4) . . ?
C44 C45 C46 111.1(4) . . ?
C45 C46 C41 112.1(4) . . ?
C56 C51 C52 110.6(4) . . ?
C56 C51 SI5 113.2(3) . . ?
C52 C51 SI5 112.6(3) . . ?
C51 C52 C53 112.1(4) . . ?
C54 C53 C52 110.5(5) . . ?
C55 C54 C53 112.5(5) . . ?
C54 C55 C56 110.5(4) . . ?
C51 C56 C55 112.1(4) . . ?
C62 C61 C66 109.4(4) . . ?
C62 C61 SI6 112.6(3) . . ?
C66 C61 SI6 114.7(3) . . ?
C61 C62 C63 112.2(4) . . ?
C64 C63 C62 111.8(4) . . ?
C63 C64 C65 110.7(5) . . ?
C66 C65 C64 111.3(4) . . ?
C65 C66 C61 112.5(4) . . ?
C72 C71 C76 110.2(4) . . ?
C72 C71 SI7 110.3(3) . . ?
C76 C71 SI7 113.6(3) . . ?
C73 C72 C71 112.9(4) . . ?
C74 C73 C72 111.4(4) . . ?
C73 C74 C75 110.5(4) . . ?
C74 C75 C76 111.2(4) . . ?
C71 C76 C75 112.0(4) . . ?
O13 C101 C102 110.9(6) . . ?
O14 C102 C101 111.1(6) . . ?
O15 C201 C202 108.8(4) . . ?
O16 C202 C201 109.7(4) . . ?
SI5 O1 K1 157.16(16) . 2_676 ?
SI5 O1 K1 127.10(15) . . ?
K1 O1 K1 74.24(8) 2_676 . ?
SI5 O1 K2 100.30(14) . . ?
K1 O1 K2 86.49(8) 2_676 . ?
K1 O1 K2 89.74(8) . . ?
SI5 O1 K3 93.13(12) . . ?
K1 O1 K3 78.85(8) 2_676 . ?
K1 O1 K3 86.81(8) . . ?
K2 O1 K3 165.33(11) . . ?
SI7 O2 K3 159.58(16) . 2_676 ?
SI7 O2 K2 107.86(15) . . ?
K3 O2 K2 90.33(9) 2_676 . ?
SI7 O2 K1 99.95(13) . . ?
K3 O2 K1 87.59(9) 2_676 . ?
K2 O2 K1 94.06(9) . . ?
SI4 O3 K2 164.30(16) . 2_676 ?
SI4 O3 K3 106.53(14) . . ?
K2 O3 K3 88.85(9) 2_676 . ?
SI4 O3 K1 95.05(13) . . ?
K2 O3 K1 86.66(8) 2_676 . ?
K3 O3 K1 94.65(8) . . ?
SI3 O4 SI4 159.74(18) . . ?
SI3 O4 K1 102.17(12) . . ?
SI4 O4 K1 96.90(13) . . ?
SI3 O5 SI7 163.6(2) . . ?
SI3 O5 K1 93.75(13) . . ?
SI7 O5 K1 89.97(12) . . ?
SI1 O6 SI4 136.78(17) . . ?
SI1 O6 K3 96.78(12) . . ?
SI4 O6 K3 87.82(12) . . ?
SI3 O7 SI2 133.64(18) . . ?
SI6 O8 SI7 147.90(18) . . ?
SI6 O8 K2 100.31(12) . . ?
SI7 O8 K2 86.71(12) . . ?
SI2 O9 SI1 161.8(2) . . ?
SI1 O10 SI5 150.20(19) . . ?
SI1 O10 K3 100.48(14) . . ?
SI5 O10 K3 94.85(13) . . ?
SI2 O11 SI6 145.1(2) . . ?
SI6 O12 SI5 158.3(2) . . ?
SI6 O12 K2 95.55(13) . . ?
SI5 O12 K2 82.20(12) . . ?
C101 O13 C100 111.8(5) . . ?
C101 O13 K2 119.6(3) . . ?
C100 O13 K2 123.8(3) . . ?
C102 O14 C103 113.5(5) . . ?
C102 O14 K2 103.2(3) . . ?
C103 O14 K2 102.5(3) . . ?
C201 O15 C200 112.1(5) . . ?
C201 O15 K3 119.0(3) . . ?
C200 O15 K3 116.9(3) . . ?
C203 O16 C202 111.4(4) . . ?
C203 O16 K3 115.8(3) . . ?
C202 O16 K3 110.7(3) . . ?
O10 SI1 O9 111.78(16) . . ?
O10 SI1 O6 107.86(17) . . ?
O9 SI1 O6 109.80(15) . . ?
O10 SI1 C11 109.03(17) . . ?
O9 SI1 C11 106.77(19) . . ?
O6 SI1 C11 111.64(17) . . ?
O10 SI1 K3 54.29(12) . . ?
O9 SI1 K3 145.11(12) . . ?
O6 SI1 K3 57.62(11) . . ?
C11 SI1 K3 108.09(15) . . ?
O9 SI2 O11 108.81(16) . . ?
O9 SI2 O7 109.41(16) . . ?
O11 SI2 O7 109.05(15) . . ?
O9 SI2 C21 109.38(18) . . ?
O11 SI2 C21 112.09(18) . . ?
O7 SI2 C21 108.07(17) . . ?
O5 SI3 O7 109.89(16) . . ?
O5 SI3 O4 107.27(15) . . ?
O7 SI3 O4 109.17(15) . . ?
O5 SI3 C31 109.32(18) . . ?
O7 SI3 C31 111.64(18) . . ?
O4 SI3 C31 109.44(18) . . ?
O3 SI4 O6 111.65(15) . . ?
O3 SI4 O4 109.56(15) . . ?
O6 SI4 O4 105.56(15) . . ?
O3 SI4 C41 117.70(18) . . ?
O6 SI4 C41 104.98(17) . . ?
O4 SI4 C41 106.59(16) . . ?
O3 SI4 K3 48.13(10) . . ?
O6 SI4 K3 64.03(10) . . ?
O4 SI4 K3 116.04(10) . . ?
C41 SI4 K3 137.37(13) . . ?
O1 SI5 O10 111.87(16) . . ?
O1 SI5 O12 114.24(16) . . ?
O10 SI5 O12 106.01(16) . . ?
O1 SI5 C51 114.57(18) . . ?
O10 SI5 C51 105.42(17) . . ?
O12 SI5 C51 103.87(18) . . ?
O1 SI5 K2 53.34(11) . . ?
O10 SI5 K2 154.82(11) . . ?
O12 SI5 K2 69.73(11) . . ?
C51 SI5 K2 99.63(14) . . ?
O1 SI5 K3 61.15(11) . . ?
O10 SI5 K3 58.13(12) . . ?
O12 SI5 K3 152.75(11) . . ?
C51 SI5 K3 101.93(15) . . ?
K2 SI5 K3 114.26(4) . . ?
O10 SI5 K1 92.15(11) . . ?
O12 SI5 K1 95.40(11) . . ?
C51 SI5 K1 148.87(15) . . ?
K2 SI5 K1 64.31(3) . . ?
K3 SI5 K1 65.63(3) . . ?
O12 SI6 O8 108.63(17) . . ?
O12 SI6 O11 110.59(16) . . ?
O8 SI6 O11 111.15(15) . . ?
O12 SI6 C61 109.18(17) . . ?
O8 SI6 C61 110.35(17) . . ?
O11 SI6 C61 106.93(18) . . ?
O12 SI6 K2 59.59(11) . . ?
O8 SI6 K2 55.08(11) . . ?
O11 SI6 K2 149.87(12) . . ?
C61 SI6 K2 103.15(14) . . ?
O2 SI7 O5 109.94(16) . . ?
O2 SI7 O8 111.72(16) . . ?
O5 SI7 O8 106.58(15) . . ?
O2 SI7 C71 116.68(18) . . ?
O5 SI7 C71 108.18(17) . . ?
O8 SI7 C71 103.11(18) . . ?
O1 K1 O4 142.76(9) 2_676 . ?
O1 K1 O2 101.93(9) 2_676 . ?
O4 K1 O2 108.74(9) . . ?
O1 K1 O1 105.76(8) 2_676 . ?
O4 K1 O1 97.09(9) . . ?
O2 K1 O1 86.04(9) . . ?
O1 K1 O3 93.43(9) 2_676 . ?
O4 K1 O3 56.91(8) . . ?
O2 K1 O3 164.63(9) . . ?
O1 K1 O3 90.26(8) . . ?
O1 K1 O5 142.95(9) 2_676 . ?
O4 K1 O5 54.44(8) . . ?
O2 K1 O5 55.27(8) . . ?
O1 K1 O5 101.50(9) . . ?
O3 K1 O5 111.20(8) . . ?
O1 K1 K1 55.00(6) 2_676 2_676 ?
O4 K1 K1 138.21(7) . 2_676 ?
O2 K1 K1 96.18(7) . 2_676 ?
O1 K1 K1 50.75(7) . 2_676 ?
O3 K1 K1 92.98(7) . 2_676 ?
O5 K1 K1 144.28(7) . 2_676 ?
O1 K1 K2 49.12(6) 2_676 2_676 ?
O4 K1 K2 98.39(7) . 2_676 ?
O2 K1 K2 151.05(7) . 2_676 ?
O1 K1 K2 100.77(7) . 2_676 ?
O3 K1 K2 44.32(6) . 2_676 ?
O5 K1 K2 146.67(6) . 2_676 ?
K1 K1 K2 68.44(4) 2_676 2_676 ?
O1 K1 SI5 124.07(7) 2_676 . ?
O4 K1 SI5 79.67(6) . . ?
O2 K1 SI5 85.58(7) . . ?
O1 K1 SI5 18.59(6) . . ?
O3 K1 SI5 86.19(6) . . ?
O5 K1 SI5 86.08(6) . . ?
K1 K1 SI5 69.14(4) 2_676 . ?
K2 K1 SI5 109.64(3) 2_676 . ?
O3 K2 O2 90.23(9) 2_676 . ?
O3 K2 O13 108.30(11) 2_676 . ?
O2 K2 O13 114.80(10) . . ?
O3 K2 O1 93.42(9) 2_676 . ?
O2 K2 O1 86.00(8) . . ?
O13 K2 O1 149.10(11) . . ?
O3 K2 O14 89.05(10) 2_676 . ?
O2 K2 O14 172.87(10) . . ?
O13 K2 O14 58.84(11) . . ?
O1 K2 O14 101.12(9) . . ?
O3 K2 O8 143.92(8) 2_676 . ?
O2 K2 O8 53.70(8) . . ?
O13 K2 O8 90.34(10) . . ?
O1 K2 O8 84.09(8) . . ?
O14 K2 O8 126.82(10) . . ?
O3 K2 O12 145.09(8) 2_676 . ?
O2 K2 O12 89.49(8) . . ?
O13 K2 O12 103.41(11) . . ?
O1 K2 O12 51.74(8) . . ?
O14 K2 O12 95.16(9) . . ?
O8 K2 O12 47.62(7) . . ?
O3 K2 SI5 117.57(7) 2_676 . ?
O2 K2 SI5 96.16(6) . . ?
O13 K2 SI5 123.88(10) . . ?
O1 K2 SI5 26.36(6) . . ?
O14 K2 SI5 90.46(8) . . ?
O8 K2 SI5 71.22(5) . . ?
O12 K2 SI5 28.07(5) . . ?
O3 K2 K1 49.03(6) 2_676 2_676 ?
O2 K2 K1 86.75(7) . 2_676 ?
O13 K2 K1 150.62(9) . 2_676 ?
O1 K2 K1 44.40(6) . 2_676 ?
O14 K2 K1 98.10(8) . 2_676 ?
O8 K2 K1 118.98(6) . 2_676 ?
O12 K2 K1 96.12(6) . 2_676 ?
SI5 K2 K1 69.38(3) . 2_676 ?
O3 K2 K3 46.85(6) 2_676 2_676 ?
O2 K2 K3 44.16(7) . 2_676 ?
O13 K2 K3 114.71(9) . 2_676 ?
O1 K2 K3 96.16(7) . 2_676 ?
O14 K2 K3 133.53(8) . 2_676 ?
O8 K2 K3 97.49(6) . 2_676 ?
O12 K2 K3 128.59(6) . 2_676 ?
SI5 K2 K3 119.88(4) . 2_676 ?
K1 K2 K3 66.23(3) 2_676 2_676 ?
O3 K2 SI6 159.76(7) 2_676 . ?
O2 K2 SI6 75.26(7) . . ?
O13 K2 SI6 90.80(9) . . ?
O1 K2 SI6 71.89(6) . . ?
O14 K2 SI6 107.08(8) . . ?
O8 K2 SI6 24.61(5) . . ?
O12 K2 SI6 24.87(5) . . ?
SI5 K2 SI6 51.93(3) . . ?
K1 K2 SI6 114.89(3) 2_676 . ?
K3 K2 SI6 119.28(3) 2_676 . ?
O2 K3 O3 89.03(9) 2_676 . ?
O2 K3 O15 104.22(11) 2_676 . ?
O3 K3 O15 103.27(9) . . ?
O2 K3 O16 87.10(9) 2_676 . ?
O3 K3 O16 159.83(10) . . ?
O15 K3 O16 58.77(10) . . ?
O2 K3 O10 142.03(9) 2_676 . ?
O3 K3 O10 89.15(8) . . ?
O15 K3 O10 113.09(10) . . ?
O16 K3 O10 105.92(9) . . ?
O2 K3 O1 91.63(8) 2_676 . ?
O3 K3 O1 84.26(8) . . ?
O15 K3 O1 162.43(11) . . ?
O16 K3 O1 115.63(9) . . ?
O10 K3 O1 50.47(7) . . ?
O2 K3 O6 142.34(8) 2_676 . ?
O3 K3 O6 53.32(8) . . ?
O15 K3 O6 87.47(9) . . ?
O16 K3 O6 128.21(9) . . ?
O10 K3 O6 49.50(7) . . ?
O1 K3 O6 84.42(7) . . ?
O2 K3 SI4 114.22(7) 2_676 . ?
O3 K3 SI4 25.35(6) . . ?
O15 K3 SI4 98.53(8) . . ?
O16 K3 SI4 153.16(8) . . ?
O10 K3 SI4 67.81(6) . . ?
O1 K3 SI4 81.41(6) . . ?
O6 K3 SI4 28.15(5) . . ?
O2 K3 SI5 115.50(7) 2_676 . ?
O3 K3 SI5 94.15(7) . . ?
O15 K3 SI5 136.74(9) . . ?
O16 K3 SI5 105.39(8) . . ?
O10 K3 SI5 27.02(5) . . ?
O1 K3 SI5 25.71(5) . . ?
O6 K3 SI5 71.75(6) . . ?
SI4 K3 SI5 80.84(3) . . ?
O2 K3 SI1 156.41(7) 2_676 . ?
O3 K3 SI1 74.52(7) . . ?
O15 K3 SI1 96.07(9) . . ?
O16 K3 SI1 114.06(8) . . ?
O10 K3 SI1 25.23(5) . . ?
O1 K3 SI1 70.35(6) . . ?
O6 K3 SI1 25.60(5) . . ?
SI4 K3 SI1 49.73(3) . . ?
SI5 K3 SI1 50.85(3) . . ?
O2 K3 K2 45.50(6) 2_676 2_676 ?
O3 K3 K2 44.30(6) . 2_676 ?
O15 K3 K2 102.87(9) . 2_676 ?
O16 K3 K2 125.96(8) . 2_676 ?
O10 K3 K2 127.10(6) . 2_676 ?
O1 K3 K2 93.62(6) . 2_676 ?
O6 K3 K2 97.26(6) . 2_676 ?
SI4 K3 K2 69.62(3) . 2_676 ?
SI5 K3 K2 116.80(3) . 2_676 ?
SI1 K3 K2 118.42(3) . 2_676 ?

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
C16 C11 C12 C13 -54.1(5) . . . . ?
SI1 C11 C12 C13 176.5(4) . . . . ?
C11 C12 C13 C14 55.3(6) . . . . ?
C12 C13 C14 C15 -56.2(7) . . . . ?
C13 C14 C15 C16 56.8(7) . . . . ?
C14 C15 C16 C11 -56.2(6) . . . . ?
C12 C11 C16 C15 53.8(6) . . . . ?
SI1 C11 C16 C15 -175.9(4) . . . . ?
C26 C21 C22 C23 -52.8(6) . . . . ?
SI2 C21 C22 C23 -178.1(3) . . . . ?
C21 C22 C23 C24 54.8(6) . . . . ?
C22 C23 C24 C25 -56.4(6) . . . . ?
C23 C24 C25 C26 57.0(6) . . . . ?
C24 C25 C26 C21 -55.6(6) . . . . ?
C22 C21 C26 C25 52.9(6) . . . . ?
SI2 C21 C26 C25 -179.9(3) . . . . ?
C36 C31 C32 C33 -55.6(5) . . . . ?
SI3 C31 C32 C33 175.2(3) . . . . ?
C31 C32 C33 C34 55.9(6) . . . . ?
C32 C33 C34 C35 -55.1(6) . . . . ?
C33 C34 C35 C36 56.1(6) . . . . ?
C32 C31 C36 C35 55.4(5) . . . . ?
SI3 C31 C36 C35 -178.0(3) . . . . ?
C34 C35 C36 C31 -56.9(5) . . . . ?
C46 C41 C42 C43 57.0(5) . . . . ?
SI4 C41 C42 C43 -176.4(4) . . . . ?
C41 C42 C43 C44 -57.3(6) . . . . ?
C42 C43 C44 C45 55.0(6) . . . . ?
C43 C44 C45 C46 -54.0(6) . . . . ?
C44 C45 C46 C41 55.0(5) . . . . ?
C42 C41 C46 C45 -56.0(5) . . . . ?
SI4 C41 C46 C45 176.4(3) . . . . ?
C56 C51 C52 C53 53.8(5) . . . . ?
SI5 C51 C52 C53 -178.3(4) . . . . ?
C51 C52 C53 C54 -54.7(6) . . . . ?
C52 C53 C54 C55 56.2(6) . . . . ?
C53 C54 C55 C56 -56.2(6) . . . . ?
C52 C51 C56 C55 -53.9(5) . . . . ?
SI5 C51 C56 C55 178.6(3) . . . . ?
C54 C55 C56 C51 55.1(6) . . . . ?
C66 C61 C62 C63 -54.0(5) . . . . ?
SI6 C61 C62 C63 177.3(4) . . . . ?
C61 C62 C63 C64 55.4(6) . . . . ?
C62 C63 C64 C65 -55.0(6) . . . . ?
C63 C64 C65 C66 55.3(6) . . . . ?
C64 C65 C66 C61 -56.2(6) . . . . ?
C62 C61 C66 C65 54.8(5) . . . . ?
SI6 C61 C66 C65 -177.6(3) . . . . ?
C76 C71 C72 C73 -53.0(5) . . . . ?
SI7 C71 C72 C73 -179.3(4) . . . . ?
C71 C72 C73 C74 55.5(6) . . . . ?
C72 C73 C74 C75 -56.5(6) . . . . ?
C73 C74 C75 C76 56.6(6) . . . . ?
C72 C71 C76 C75 52.7(5) . . . . ?
SI7 C71 C76 C75 177.1(3) . . . . ?
C74 C75 C76 C71 -55.5(6) . . . . ?
O13 C101 C102 O14 -65.8(9) . . . . ?
O15 C201 C202 O16 65.8(6) . . . . ?
C102 C101 O13 C100 -176.3(6) . . . . ?
C102 C101 O13 K2 27.3(8) . . . . ?
C101 C102 O14 C103 174.1(6) . . . . ?
C101 C102 O14 K2 63.9(7) . . . . ?
C202 C201 O15 C200 173.3(5) . . . . ?
C202 C201 O15 K3 -45.0(5) . . . . ?
C201 C202 O16 C203 177.0(4) . . . . ?
C201 C202 O16 K3 -52.7(5) . . . . ?
SI5 O10 SI1 O9 -23.4(5) . . . . ?
K3 O10 SI1 O9 -143.18(13) . . . . ?
SI5 O10 SI1 O6 97.4(4) . . . . ?
K3 O10 SI1 O6 -22.39(15) . . . . ?
SI5 O10 SI1 C11 -141.2(4) . . . . ?
K3 O10 SI1 C11 99.01(18) . . . . ?
SI5 O10 SI1 K3 119.7(5) . . . . ?
SI2 O9 SI1 O10 38.6(7) . . . . ?
SI2 O9 SI1 O6 -81.1(7) . . . . ?
SI2 O9 SI1 C11 157.7(7) . . . . ?
SI2 O9 SI1 K3 -19.7(8) . . . . ?
SI4 O6 SI1 O10 -72.6(3) . . . . ?
K3 O6 SI1 O10 21.48(14) . . . . ?
SI4 O6 SI1 O9 49.5(3) . . . . ?
K3 O6 SI1 O9 143.51(12) . . . . ?
SI4 O6 SI1 C11 167.7(3) . . . . ?
K3 O6 SI1 C11 -98.28(17) . . . . ?
SI4 O6 SI1 K3 -94.0(3) . . . . ?
C16 C11 SI1 O10 -171.7(3) . . . . ?
C12 C11 SI1 O10 -43.8(4) . . . . ?
C16 C11 SI1 O9 67.4(4) . . . . ?
C12 C11 SI1 O9 -164.7(3) . . . . ?
C16 C11 SI1 O6 -52.6(4) . . . . ?
C12 C11 SI1 O6 75.3(3) . . . . ?
C16 C11 SI1 K3 -114.2(3) . . . . ?
C12 C11 SI1 K3 13.8(4) . . . . ?
SI1 O9 SI2 O11 -52.5(7) . . . . ?
SI1 O9 SI2 O7 66.5(7) . . . . ?
SI1 O9 SI2 C21 -175.3(6) . . . . ?
SI6 O11 SI2 O9 47.2(4) . . . . ?
SI6 O11 SI2 O7 -72.1(4) . . . . ?
SI6 O11 SI2 C21 168.3(3) . . . . ?
SI3 O7 SI2 O9 -49.9(3) . . . . ?
SI3 O7 SI2 O11 69.0(3) . . . . ?
SI3 O7 SI2 C21 -168.9(2) . . . . ?
C22 C21 SI2 O9 45.2(4) . . . . ?
C26 C21 SI2 O9 -79.6(3) . . . . ?
C22 C21 SI2 O11 -75.5(3) . . . . ?
C26 C21 SI2 O11 159.6(3) . . . . ?
C22 C21 SI2 O7 164.3(3) . . . . ?
C26 C21 SI2 O7 39.4(3) . . . . ?
SI7 O5 SI3 O7 29.4(8) . . . . ?
K1 O5 SI3 O7 132.17(12) . . . . ?
SI7 O5 SI3 O4 -89.2(8) . . . . ?
K1 O5 SI3 O4 13.60(15) . . . . ?
SI7 O5 SI3 C31 152.2(7) . . . . ?
K1 O5 SI3 C31 -104.97(17) . . . . ?
SI2 O7 SI3 O5 -70.7(3) . . . . ?
SI2 O7 SI3 O4 46.7(3) . . . . ?
SI2 O7 SI3 C31 167.9(2) . . . . ?
SI4 O4 SI3 O5 -175.0(5) . . . . ?
K1 O4 SI3 O5 -15.07(17) . . . . ?
SI4 O4 SI3 O7 66.0(6) . . . . ?
K1 O4 SI3 O7 -134.10(13) . . . . ?
SI4 O4 SI3 C31 -56.5(6) . . . . ?
K1 O4 SI3 C31 103.44(17) . . . . ?
C36 C31 SI3 O5 -73.7(4) . . . . ?
C32 C31 SI3 O5 51.9(4) . . . . ?
C36 C31 SI3 O7 48.1(4) . . . . ?
C32 C31 SI3 O7 173.7(3) . . . . ?
C36 C31 SI3 O4 169.1(3) . . . . ?
C32 C31 SI3 O4 -65.4(3) . . . . ?
K2 O3 SI4 O6 159.3(5) 2_676 . . . ?
K3 O3 SI4 O6 -8.69(17) . . . . ?
K1 O3 SI4 O6 -105.07(13) . . . . ?
K2 O3 SI4 O4 -84.1(6) 2_676 . . . ?
K3 O3 SI4 O4 107.88(14) . . . . ?
K1 O3 SI4 O4 11.50(15) . . . . ?
K2 O3 SI4 C41 37.8(6) 2_676 . . . ?
K3 O3 SI4 C41 -130.19(17) . . . . ?
K1 O3 SI4 C41 133.43(16) . . . . ?
K2 O3 SI4 K3 168.0(7) 2_676 . . . ?
K1 O3 SI4 K3 -96.38(12) . . . . ?
SI1 O6 SI4 O3 104.8(3) . . . . ?
K3 O6 SI4 O3 7.19(15) . . . . ?
SI1 O6 SI4 O4 -14.2(3) . . . . ?
K3 O6 SI4 O4 -111.79(12) . . . . ?
SI1 O6 SI4 C41 -126.6(3) . . . . ?
K3 O6 SI4 C41 135.79(15) . . . . ?
SI1 O6 SI4 K3 97.6(3) . . . . ?
SI3 O4 SI4 O3 148.2(6) . . . . ?
K1 O4 SI4 O3 -12.01(16) . . . . ?
SI3 O4 SI4 O6 -91.4(6) . . . . ?
K1 O4 SI4 O6 108.34(13) . . . . ?
SI3 O4 SI4 C41 19.9(6) . . . . ?
K1 O4 SI4 C41 -140.38(16) . . . . ?
SI3 O4 SI4 K3 -159.7(5) . . . . ?
K1 O4 SI4 K3 40.05(12) . . . . ?
C42 C41 SI4 O3 52.6(4) . . . . ?
C46 C41 SI4 O3 177.3(3) . . . . ?
C42 C41 SI4 O6 -72.2(4) . . . . ?
C46 C41 SI4 O6 52.4(3) . . . . ?
C42 C41 SI4 O4 176.1(3) . . . . ?
C46 C41 SI4 O4 -59.3(3) . . . . ?
C42 C41 SI4 K3 -4.5(5) . . . . ?
C46 C41 SI4 K3 120.1(3) . . . . ?
K1 O1 SI5 O10 -97.8(4) 2_676 . . . ?
K1 O1 SI5 O10 58.9(2) . . . . ?
K2 O1 SI5 O10 156.47(12) . . . . ?
K3 O1 SI5 O10 -29.47(15) . . . . ?
K1 O1 SI5 O12 141.8(4) 2_676 . . . ?
K1 O1 SI5 O12 -61.5(2) . . . . ?
K2 O1 SI5 O12 36.03(17) . . . . ?
K3 O1 SI5 O12 -149.90(12) . . . . ?
K1 O1 SI5 C51 22.1(5) 2_676 . . . ?
K1 O1 SI5 C51 178.81(18) . . . . ?
K2 O1 SI5 C51 -83.63(19) . . . . ?
K3 O1 SI5 C51 90.44(18) . . . . ?
K1 O1 SI5 K2 105.7(4) 2_676 . . . ?
K1 O1 SI5 K2 -97.57(18) . . . . ?
K3 O1 SI5 K2 174.07(13) . . . . ?
K1 O1 SI5 K3 -68.3(4) 2_676 . . . ?
K1 O1 SI5 K3 88.37(16) . . . . ?
K2 O1 SI5 K3 -174.07(13) . . . . ?
K1 O1 SI5 K1 -156.7(6) 2_676 . . . ?
K2 O1 SI5 K1 97.57(18) . . . . ?
K3 O1 SI5 K1 -88.37(16) . . . . ?
SI1 O10 SI5 O1 -90.6(4) . . . . ?
K3 O10 SI5 O1 30.49(16) . . . . ?
SI1 O10 SI5 O12 34.6(5) . . . . ?
K3 O10 SI5 O12 155.61(12) . . . . ?
SI1 O10 SI5 C51 144.3(4) . . . . ?
K3 O10 SI5 C51 -94.65(17) . . . . ?
SI1 O10 SI5 K2 -41.7(6) . . . . ?
K3 O10 SI5 K2 79.3(3) . . . . ?
SI1 O10 SI5 K3 -121.0(5) . . . . ?
SI1 O10 SI5 K1 -61.7(4) . . . . ?
K3 O10 SI5 K1 59.37(7) . . . . ?
SI6 O12 SI5 O1 55.2(6) . . . . ?
K2 O12 SI5 O1 -30.20(14) . . . . ?
SI6 O12 SI5 O10 -68.5(6) . . . . ?
K2 O12 SI5 O10 -153.85(12) . . . . ?
SI6 O12 SI5 C51 -179.3(6) . . . . ?
K2 O12 SI5 C51 95.30(15) . . . . ?
SI6 O12 SI5 K2 85.4(6) . . . . ?
SI6 O12 SI5 K3 -18.5(8) . . . . ?
K2 O12 SI5 K3 -103.9(2) . . . . ?
SI6 O12 SI5 K1 25.3(6) . . . . ?
K2 O12 SI5 K1 -60.06(5) . . . . ?
C56 C51 SI5 O1 -48.9(4) . . . . ?
C52 C51 SI5 O1 -175.4(3) . . . . ?
C56 C51 SI5 O10 74.5(4) . . . . ?
C52 C51 SI5 O10 -51.9(4) . . . . ?
C56 C51 SI5 O12 -174.2(3) . . . . ?
C52 C51 SI5 O12 59.3(4) . . . . ?
C56 C51 SI5 K2 -102.9(3) . . . . ?
C52 C51 SI5 K2 130.7(3) . . . . ?
C56 C51 SI5 K3 14.6(3) . . . . ?
C52 C51 SI5 K3 -111.8(3) . . . . ?
C56 C51 SI5 K1 -47.6(5) . . . . ?
C52 C51 SI5 K1 -174.1(2) . . . . ?
SI5 O12 SI6 O8 -56.8(6) . . . . ?
K2 O12 SI6 O8 26.07(14) . . . . ?
SI5 O12 SI6 O11 65.5(6) . . . . ?
K2 O12 SI6 O11 148.30(13) . . . . ?
SI5 O12 SI6 C61 -177.1(5) . . . . ?
K2 O12 SI6 C61 -94.31(16) . . . . ?
SI5 O12 SI6 K2 -82.8(6) . . . . ?
SI7 O8 SI6 O12 72.9(4) . . . . ?
K2 O8 SI6 O12 -27.53(15) . . . . ?
SI7 O8 SI6 O11 -49.0(4) . . . . ?
K2 O8 SI6 O11 -149.42(13) . . . . ?
SI7 O8 SI6 C61 -167.5(4) . . . . ?
K2 O8 SI6 C61 92.12(17) . . . . ?
SI7 O8 SI6 K2 100.4(4) . . . . ?
SI2 O11 SI6 O12 -43.3(4) . . . . ?
SI2 O11 SI6 O8 77.5(4) . . . . ?
SI2 O11 SI6 C61 -162.1(3) . . . . ?
SI2 O11 SI6 K2 21.2(5) . . . . ?
C62 C61 SI6 O12 -67.9(4) . . . . ?
C66 C61 SI6 O12 166.1(3) . . . . ?
C62 C61 SI6 O8 172.8(3) . . . . ?
C66 C61 SI6 O8 46.8(4) . . . . ?
C62 C61 SI6 O11 51.7(4) . . . . ?
C66 C61 SI6 O11 -74.2(3) . . . . ?
C62 C61 SI6 K2 -130.0(3) . . . . ?
C66 C61 SI6 K2 104.1(3) . . . . ?
K3 O2 SI7 O5 88.6(5) 2_676 . . . ?
K2 O2 SI7 O5 -119.35(14) . . . . ?
K1 O2 SI7 O5 -21.76(16) . . . . ?
K3 O2 SI7 O8 -153.2(4) 2_676 . . . ?
K2 O2 SI7 O8 -1.24(18) . . . . ?
K1 O2 SI7 O8 96.35(14) . . . . ?
K3 O2 SI7 C71 -35.0(5) 2_676 . . . ?
K2 O2 SI7 C71 117.02(17) . . . . ?
K1 O2 SI7 C71 -145.39(16) . . . . ?
SI3 O5 SI7 O2 123.1(7) . . . . ?
K1 O5 SI7 O2 19.82(15) . . . . ?
SI3 O5 SI7 O8 1.9(8) . . . . ?
K1 O5 SI7 O8 -101.43(13) . . . . ?
SI3 O5 SI7 C71 -108.4(7) . . . . ?
K1 O5 SI7 C71 148.27(16) . . . . ?
SI6 O8 SI7 O2 -103.2(4) . . . . ?
K2 O8 SI7 O2 1.00(14) . . . . ?
SI6 O8 SI7 O5 16.9(4) . . . . ?
K2 O8 SI7 O5 121.10(13) . . . . ?
SI6 O8 SI7 C71 130.7(4) . . . . ?
K2 O8 SI7 C71 -125.09(14) . . . . ?
C72 C71 SI7 O2 -55.3(4) . . . . ?
C76 C71 SI7 O2 -179.6(3) . . . . ?
C72 C71 SI7 O5 -179.8(3) . . . . ?
C76 C71 SI7 O5 55.8(3) . . . . ?
C72 C71 SI7 O8 67.5(3) . . . . ?
C76 C71 SI7 O8 -56.8(3) . . . . ?

_refine_diff_density_max         0.371
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.077


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: 1,2-Dimethoxyethane'
_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
####################################################################### 
# 
# 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_ulo_sq
_database_code_depnum_ccdc_archive 'CCDC 1414135'
_audit_update_record             
;
2016-12-19 deposited with the CCDC.
2017-01-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C84 H154 O24 Si14 U, C6 H16 N2'
_chemical_formula_sum            'C90 H170 N2 O24 Si14 U'
_chemical_formula_weight         2295.56

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   25.6010(10)
_cell_length_b                   15.0671(10)
_cell_length_c                   30.8351(10)
_cell_angle_alpha                90
_cell_angle_beta                 102.059(3)
_cell_angle_gamma                90
_cell_volume                     11631.6(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    143(2)
_cell_measurement_reflns_used    8192
_cell_measurement_theta_min      1.5
_cell_measurement_theta_max      28.3

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_F_000             4816
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    1.603
_shelx_estimated_absorpt_T_min   0.700
_shelx_estimated_absorpt_T_max   0.939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      143(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker AXS SMART CCD System'
_diffrn_measurement_method       omega-scans
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            71138
_diffrn_reflns_av_unetI/netI     0.0686
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.424
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             25375
_reflns_number_gt                18932
_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       'Bruker AXS SMART CCD System'
_computing_cell_refinement       'Bruker AXS SMART CCD System'
_computing_data_reduction        'Bruker AXS SMART CCD System'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    'Diamond (Brandenburg, 1999)'
_computing_publication_material  'SHELXL-2016/4 (Sheldrick, 2016)'
_refine_special_details          'Platon SQUEEZE (Spek, 2010), SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0211P)²+12.0374P] where P=(Fo²+2c²)/3'
_atom_sites_solution_primary     heavy
_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         25375
_refine_ls_number_parameters     1323
_refine_ls_number_restraints     307
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0415
_refine_ls_wR_factor_ref         0.0851
_refine_ls_wR_factor_gt          0.0747
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.071
_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
C11 C 0.31649(15) 0.2530(2) 0.24530(11) 0.0189(8) Uani 1 1 d . . . . .
H11 H 0.287876 0.234560 0.261094 0.023 Uiso 1 1 calc R U . . .
C12 C 0.32516(18) 0.1737(2) 0.21624(13) 0.0312(10) Uani 1 1 d . . . . .
H12B H 0.291946 0.162275 0.193974 0.037 Uiso 1 1 calc R U . . .
H12A H 0.353738 0.188229 0.200170 0.037 Uiso 1 1 calc R U . . .
C13 C 0.34065(19) 0.0902(3) 0.24412(15) 0.0380(11) Uani 1 1 d . . . . .
H13B H 0.310431 0.071895 0.257538 0.046 Uiso 1 1 calc R U . . .
H13A H 0.348010 0.041445 0.224740 0.046 Uiso 1 1 calc R U . . .
C14 C 0.38965(19) 0.1060(3) 0.28057(15) 0.0423(12) Uani 1 1 d . . . . .
H14B H 0.396941 0.052299 0.299346 0.051 Uiso 1 1 calc R U . . .
H14A H 0.420948 0.116723 0.267089 0.051 Uiso 1 1 calc R U . . .
C15 C 0.3821(2) 0.1847(3) 0.30918(14) 0.0443(12) Uani 1 1 d . . . . .
H15B H 0.415617 0.195612 0.331125 0.053 Uiso 1 1 calc R U . . .
H15A H 0.353759 0.170803 0.325635 0.053 Uiso 1 1 calc R U . . .
C16 C 0.36665(18) 0.2686(3) 0.28138(13) 0.0327(10) Uani 1 1 d . . . . .
H16B H 0.396562 0.286211 0.267419 0.039 Uiso 1 1 calc R U . . .
H16A H 0.360067 0.317635 0.300912 0.039 Uiso 1 1 calc R U . . .
C21 C 0.13248(16) 0.2641(2) 0.12905(12) 0.0234(8) Uani 1 1 d . . . . .
H21 H 0.116275 0.251742 0.155256 0.028 Uiso 1 1 calc R U . . .
C22 C 0.0871(2) 0.2935(3) 0.09083(16) 0.0472(14) Uani 1 1 d . . . . .
H22B H 0.068622 0.345419 0.100407 0.057 Uiso 1 1 calc R U . . .
H22A H 0.102325 0.311954 0.065259 0.057 Uiso 1 1 calc R U . . .
C23 C 0.0464(2) 0.2188(3) 0.07632(18) 0.0582(16) Uani 1 1 d . . . . .
H23B H 0.027901 0.205354 0.100702 0.070 Uiso 1 1 calc R U . . .
H23A H 0.019301 0.238671 0.050375 0.070 Uiso 1 1 calc R U . . .
C24 C 0.0731(2) 0.1364(4) 0.06443(17) 0.0623(17) Uani 1 1 d . . . . .
H24B H 0.089419 0.148520 0.038613 0.075 Uiso 1 1 calc R U . . .
H24A H 0.046180 0.088914 0.056029 0.075 Uiso 1 1 calc R U . . .
C25 C 0.1157(2) 0.1058(3) 0.10298(19) 0.0570(15) Uani 1 1 d . . . . .
H25B H 0.133212 0.051962 0.094331 0.068 Uiso 1 1 calc R U . . .
H25A H 0.098956 0.090001 0.128142 0.068 Uiso 1 1 calc R U . . .
C26 C 0.15774(19) 0.1784(3) 0.11759(16) 0.0409(11) Uani 1 1 d . . . . .
H26B H 0.184118 0.157540 0.143801 0.049 Uiso 1 1 calc R U . . .
H26A H 0.176941 0.189746 0.093406 0.049 Uiso 1 1 calc R U . . .
C31 C 0.22325(17) 0.4045(3) 0.01580(11) 0.0251(9) Uani 1 1 d . . . . .
H31 H 0.249104 0.432912 -0.000180 0.030 Uiso 1 1 calc R U . . .
C32 C 0.16711(19) 0.4300(3) -0.00832(13) 0.0383(11) Uani 1 1 d . . . . .
H32B H 0.164379 0.495464 -0.010283 0.046 Uiso 1 1 calc R U . . .
H32A H 0.141085 0.408843 0.009026 0.046 Uiso 1 1 calc R U . . .
C33 C 0.1528(2) 0.3907(3) -0.05501(14) 0.0437(13) Uani 1 1 d . . . . .
H33B H 0.115554 0.406668 -0.068938 0.052 Uiso 1 1 calc R U . . .
H33A H 0.176583 0.415997 -0.073357 0.052 Uiso 1 1 calc R U . . .
C34 C 0.1585(2) 0.2908(3) -0.05348(14) 0.0397(12) Uani 1 1 d . . . . .
H34B H 0.133782 0.265239 -0.036060 0.048 Uiso 1 1 calc R U . . .
H34A H 0.148920 0.266496 -0.083943 0.048 Uiso 1 1 calc R U . . .
C35 C 0.2151(2) 0.2649(3) -0.03264(14) 0.0460(13) Uani 1 1 d . . . . .
H35B H 0.239619 0.287449 -0.051056 0.055 Uiso 1 1 calc R U . . .
H35A H 0.218137 0.199445 -0.031355 0.055 Uiso 1 1 calc R U . . .
C36 C 0.2313(2) 0.3036(3) 0.01468(13) 0.0410(12) Uani 1 1 d . . . . .
H36B H 0.209869 0.274750 0.033928 0.049 Uiso 1 1 calc R U . . .
H36A H 0.269389 0.289755 0.026823 0.049 Uiso 1 1 calc R U . . .
C41 C 0.07975(15) 0.5620(2) 0.18280(12) 0.0233(8) Uani 1 1 d . . . . .
H41 H 0.053709 0.551456 0.154240 0.028 Uiso 1 1 calc R U . . .
C42 C 0.06798(18) 0.4940(3) 0.21751(14) 0.0348(10) Uani 1 1 d . . . . .
H42B H 0.069231 0.433231 0.205594 0.042 Uiso 1 1 calc R U . . .
H42A H 0.096126 0.498659 0.244830 0.042 Uiso 1 1 calc R U . . .
C43 C 0.01344(19) 0.5093(3) 0.22912(16) 0.0430(12) Uani 1 1 d . . . . .
H43B H -0.015037 0.499194 0.202459 0.052 Uiso 1 1 calc R U . . .
H43A H 0.008339 0.466194 0.252111 0.052 Uiso 1 1 calc R U . . .
C44 C 0.00889(19) 0.6022(3) 0.24593(15) 0.0414(11) Uani 1 1 d . . . . .
H44B H 0.036019 0.611454 0.273552 0.050 Uiso 1 1 calc R U . . .
H44A H -0.026861 0.610758 0.252801 0.050 Uiso 1 1 calc R U . . .
C45 C 0.0173(2) 0.6705(3) 0.21070(17) 0.0477(13) Uani 1 1 d . . . . .
H45B H 0.015459 0.731230 0.222512 0.057 Uiso 1 1 calc R U . . .
H45A H -0.011547 0.664214 0.183969 0.057 Uiso 1 1 calc R U . . .
C46 C 0.07220(18) 0.6569(3) 0.19779(15) 0.0355(10) Uani 1 1 d . . . . .
H46B H 0.075210 0.698370 0.173539 0.043 Uiso 1 1 calc R U . . .
H46A H 0.101038 0.671242 0.223610 0.043 Uiso 1 1 calc R U . . .
C51 C 0.17679(16) 0.7214(2) 0.06592(11) 0.0215(8) Uani 1 1 d . . . . .
H51 H 0.206999 0.747967 0.054390 0.026 Uiso 1 1 calc R U . . .
C52 C 0.15159(19) 0.7959(2) 0.08849(13) 0.0335(11) Uani 1 1 d . . . . .
H52B H 0.124565 0.769858 0.103487 0.040 Uiso 1 1 calc R U . . .
H52A H 0.179622 0.823539 0.111532 0.040 Uiso 1 1 calc R U . . .
C53 C 0.1250(2) 0.8679(3) 0.05647(14) 0.0385(11) Uani 1 1 d . . . . .
H53B H 0.107280 0.911293 0.072727 0.046 Uiso 1 1 calc R U . . .
H53A H 0.152672 0.899855 0.044432 0.046 Uiso 1 1 calc R U . . .
C54 C 0.0843(2) 0.8291(3) 0.01865(15) 0.0443(12) Uani 1 1 d . . . . .
H54B H 0.068972 0.876788 -0.002252 0.053 Uiso 1 1 calc R U . . .
H54A H 0.054920 0.801481 0.030263 0.053 Uiso 1 1 calc R U . . .
C55 C 0.1107(2) 0.7599(3) -0.00535(14) 0.0572(17) Uani 1 1 d . . . . .
H55B H 0.138429 0.788776 -0.018622 0.069 Uiso 1 1 calc R U . . .
H55A H 0.083713 0.733825 -0.029708 0.069 Uiso 1 1 calc R U . . .
C56 C 0.1366(2) 0.6856(3) 0.02617(14) 0.0419(12) Uani 1 1 d . . . . .
H56B H 0.108267 0.652657 0.036855 0.050 Uiso 1 1 calc R U . . .
H56A H 0.154822 0.643532 0.009641 0.050 Uiso 1 1 calc R U . . .
C61A C 0.41163(16) 0.4319(3) 0.13868(12) 0.0379(10) Uani 0.401(5) 1 d D U P A 1
H61A H 0.408090 0.368876 0.128369 0.045 Uiso 0.401(5) 1 calc R U P A 1
C61B C 0.41163(16) 0.4319(3) 0.13868(12) 0.0379(10) Uani 0.599(5) 1 d D U P A 2
H61B H 0.420603 0.486391 0.123181 0.045 Uiso 0.599(5) 1 calc R U P A 2
C62A C 0.4551(5) 0.4153(14) 0.1789(4) 0.0359(18) Uani 0.401(5) 1 d D U P A 1
H62B H 0.442351 0.367902 0.196425 0.043 Uiso 0.401(5) 1 calc R U P A 1
H62A H 0.458796 0.469816 0.197257 0.043 Uiso 0.401(5) 1 calc R U P A 1
C62B C 0.4480(3) 0.4344(9) 0.1847(3) 0.0359(18) Uani 0.599(5) 1 d D U P A 2
H62D H 0.438681 0.384851 0.202838 0.043 Uiso 0.599(5) 1 calc R U P A 2
H62C H 0.442520 0.490762 0.199651 0.043 Uiso 0.599(5) 1 calc R U P A 2
C63A C 0.5101(6) 0.3895(11) 0.1733(5) 0.046(3) Uani 0.401(5) 1 d D U P A 1
H63B H 0.535936 0.397538 0.201779 0.055 Uiso 0.401(5) 1 calc R U P A 1
H63A H 0.510267 0.326049 0.164996 0.055 Uiso 0.401(5) 1 calc R U P A 1
C63B C 0.5065(4) 0.4264(6) 0.1812(3) 0.040(2) Uani 0.599(5) 1 d D U P A 2
H63D H 0.517378 0.481256 0.167804 0.047 Uiso 0.599(5) 1 calc R U P A 2
H63C H 0.529074 0.420332 0.211315 0.047 Uiso 0.599(5) 1 calc R U P A 2
C64B C 0.5154(3) 0.3471(6) 0.1533(3) 0.055(2) Uani 0.599(5) 1 d D U P A 2
H64D H 0.553021 0.346938 0.149847 0.066 Uiso 0.599(5) 1 calc R U P A 2
H64C H 0.509238 0.291859 0.168847 0.066 Uiso 0.599(5) 1 calc R U P A 2
C64A C 0.5270(4) 0.4447(10) 0.1382(3) 0.056(3) Uani 0.401(5) 1 d D U P A 1
H64B H 0.532186 0.506889 0.148653 0.068 Uiso 0.401(5) 1 calc R U P A 1
H64A H 0.561655 0.422547 0.133138 0.068 Uiso 0.401(5) 1 calc R U P A 1
C65B C 0.4789(3) 0.3486(7) 0.1080(2) 0.056(2) Uani 0.599(5) 1 d D U P A 2
H65D H 0.484304 0.293564 0.091994 0.067 Uiso 0.599(5) 1 calc R U P A 2
H65C H 0.488678 0.399424 0.091001 0.067 Uiso 0.599(5) 1 calc R U P A 2
C65A C 0.4868(3) 0.4423(10) 0.0957(3) 0.048(3) Uani 0.401(5) 1 d D U P A 1
H65B H 0.486072 0.381807 0.083134 0.058 Uiso 0.401(5) 1 calc R U P A 1
H65A H 0.498241 0.483604 0.074518 0.058 Uiso 0.401(5) 1 calc R U P A 1
C66B C 0.4203(3) 0.3561(5) 0.1101(2) 0.0416(19) Uani 0.599(5) 1 d D U P A 2
H66D H 0.398693 0.364833 0.079778 0.050 Uiso 0.599(5) 1 calc R U P A 2
H66C H 0.408501 0.300410 0.122062 0.050 Uiso 0.599(5) 1 calc R U P A 2
C66A C 0.4315(4) 0.4668(8) 0.1003(3) 0.040(3) Uani 0.401(5) 1 d D U P A 1
H66B H 0.429536 0.532379 0.101123 0.048 Uiso 0.401(5) 1 calc R U P A 1
H66A H 0.406532 0.447135 0.072978 0.048 Uiso 0.401(5) 1 calc R U P A 1
C71 C 0.36562(16) 0.7196(2) 0.17043(12) 0.0215(8) Uani 1 1 d . . . . .
H71 H 0.352912 0.780398 0.176207 0.026 Uiso 1 1 calc R U . . .
C72 C 0.41821(18) 0.7019(3) 0.20413(15) 0.0360(11) Uani 1 1 d . . . . .
H72B H 0.429680 0.639919 0.200832 0.043 Uiso 1 1 calc R U . . .
H72A H 0.412023 0.708900 0.234582 0.043 Uiso 1 1 calc R U . . .
C73 C 0.4629(2) 0.7657(3) 0.19746(19) 0.0551(15) Uani 1 1 d . . . . .
H73B H 0.453302 0.827150 0.204091 0.066 Uiso 1 1 calc R U . . .
H73A H 0.496525 0.750018 0.218395 0.066 Uiso 1 1 calc R U . . .
C74 C 0.4718(2) 0.7614(3) 0.1503(2) 0.0600(16) Uani 1 1 d . . . . .
H74B H 0.499334 0.805254 0.146670 0.072 Uiso 1 1 calc R U . . .
H74A H 0.485076 0.701646 0.144705 0.072 Uiso 1 1 calc R U . . .
C75 C 0.4207(2) 0.7803(3) 0.11657(18) 0.0502(14) Uani 1 1 d . . . . .
H75B H 0.427289 0.772977 0.086272 0.060 Uiso 1 1 calc R U . . .
H75A H 0.409636 0.842510 0.119802 0.060 Uiso 1 1 calc R U . . .
C76 C 0.37581(18) 0.7180(3) 0.12277(13) 0.0310(10) Uani 1 1 d . . . . .
H76B H 0.384952 0.656753 0.115480 0.037 Uiso 1 1 calc R U . . .
H76A H 0.342556 0.735100 0.101760 0.037 Uiso 1 1 calc R U . . .
C81 C 0.44491(16) 0.5896(3) 0.34573(12) 0.0252(9) Uani 1 1 d . . . . .
H81 H 0.444097 0.650105 0.332240 0.030 Uiso 1 1 calc R U . . .
C82 C 0.49196(19) 0.5888(4) 0.38564(16) 0.0607(17) Uani 1 1 d . . . . .
H82B H 0.493108 0.530771 0.400891 0.073 Uiso 1 1 calc R U . . .
H82A H 0.486513 0.635456 0.406860 0.073 Uiso 1 1 calc R U . . .
C83 C 0.5456(2) 0.6047(5) 0.37181(19) 0.0719(19) Uani 1 1 d . . . . .
H83B H 0.546139 0.665609 0.359884 0.086 Uiso 1 1 calc R U . . .
H83A H 0.575024 0.599713 0.398212 0.086 Uiso 1 1 calc R U . . .
C84 C 0.55449(18) 0.5391(3) 0.33727(15) 0.0426(12) Uani 1 1 d . . . . .
H84B H 0.558107 0.478707 0.350254 0.051 Uiso 1 1 calc R U . . .
H84A H 0.588127 0.553635 0.327805 0.051 Uiso 1 1 calc R U . . .
C85 C 0.50863(19) 0.5404(4) 0.29737(15) 0.0462(13) Uani 1 1 d . . . . .
H85B H 0.514482 0.494196 0.276066 0.055 Uiso 1 1 calc R U . . .
H85A H 0.507613 0.598733 0.282437 0.055 Uiso 1 1 calc R U . . .
C86 C 0.45522(18) 0.5239(3) 0.31057(14) 0.0347(10) Uani 1 1 d . . . . .
H86B H 0.454749 0.462762 0.322230 0.042 Uiso 1 1 calc R U . . .
H86A H 0.426098 0.528826 0.283932 0.042 Uiso 1 1 calc R U . . .
C91A C 0.3552(5) 0.8003(16) 0.4493(7) 0.027(3) Uani 0.523(5) 1 d D U P B 3
H91A H 0.351437 0.844740 0.424741 0.032 Uiso 0.523(5) 1 calc R U P B 3
C91B C 0.3571(7) 0.7905(17) 0.4536(8) 0.026(3) Uani 0.477(5) 1 d D U P B 4
H91B H 0.389740 0.765069 0.473197 0.031 Uiso 0.477(5) 1 calc R U P B 4
C92A C 0.3196(9) 0.8364(16) 0.4791(7) 0.030(3) Uani 0.523(5) 1 d D U P B 3
H92B H 0.314932 0.790184 0.500818 0.037 Uiso 0.523(5) 1 calc R U P B 3
H92A H 0.283951 0.850377 0.460844 0.037 Uiso 0.523(5) 1 calc R U P B 3
C92B C 0.3249(11) 0.8261(17) 0.4862(8) 0.031(4) Uani 0.477(5) 1 d D U P B 4
H92D H 0.287917 0.838383 0.470085 0.038 Uiso 0.477(5) 1 calc R U P B 4
H92C H 0.323153 0.780074 0.508772 0.038 Uiso 0.477(5) 1 calc R U P B 4
C93A C 0.3429(6) 0.9196(15) 0.5040(7) 0.0414(16) Uani 0.523(5) 1 d D U P B 3
H93B H 0.324008 0.930140 0.528426 0.050 Uiso 0.523(5) 1 calc R U P B 3
H93A H 0.335162 0.970671 0.483430 0.050 Uiso 0.523(5) 1 calc R U P B 3
C93B C 0.3486(7) 0.9107(16) 0.5096(8) 0.0414(16) Uani 0.477(5) 1 d D U P B 4
H93D H 0.379325 0.894406 0.533450 0.050 Uiso 0.477(5) 1 calc R U P B 4
H93C H 0.321410 0.938950 0.523677 0.050 Uiso 0.477(5) 1 calc R U P B 4
C94A C 0.4030(3) 0.9183(6) 0.5235(3) 0.041(2) Uani 0.523(5) 1 d D U P B 3
H94B H 0.414789 0.978212 0.534603 0.049 Uiso 0.523(5) 1 calc R U P B 3
H94A H 0.410498 0.876694 0.548939 0.049 Uiso 0.523(5) 1 calc R U P B 3
C94B C 0.3672(4) 0.9786(6) 0.4791(3) 0.043(2) Uani 0.477(5) 1 d D U P B 4
H94D H 0.335881 1.002327 0.457955 0.052 Uiso 0.477(5) 1 calc R U P B 4
H94C H 0.385066 1.028656 0.497130 0.052 Uiso 0.477(5) 1 calc R U P B 4
C95B C 0.4059(4) 0.9367(5) 0.4535(3) 0.044(2) Uani 0.477(5) 1 d D U P B 4
H95D H 0.438167 0.915644 0.474587 0.053 Uiso 0.477(5) 1 calc R U P B 4
H95C H 0.417107 0.981614 0.433899 0.053 Uiso 0.477(5) 1 calc R U P B 4
C95A C 0.4342(4) 0.8897(5) 0.4888(3) 0.040(2) Uani 0.523(5) 1 d D U P B 3
H95B H 0.472656 0.886138 0.502608 0.049 Uiso 0.523(5) 1 calc R U P B 3
H95A H 0.429541 0.934465 0.464829 0.049 Uiso 0.523(5) 1 calc R U P B 3
C96B C 0.3793(4) 0.8587(5) 0.4258(3) 0.033(2) Uani 0.477(5) 1 d D U P B 4
H96D H 0.349879 0.881338 0.402248 0.040 Uiso 0.477(5) 1 calc R U P B 4
H96C H 0.405723 0.829646 0.411153 0.040 Uiso 0.477(5) 1 calc R U P B 4
C96A C 0.4148(3) 0.7995(5) 0.4693(3) 0.035(2) Uani 0.523(5) 1 d D U P B 3
H96B H 0.434572 0.783309 0.446085 0.042 Uiso 0.523(5) 1 calc R U P B 3
H96A H 0.422374 0.753843 0.492875 0.042 Uiso 0.523(5) 1 calc R U P B 3
C101 C 0.30593(16) 0.5137(2) 0.53081(11) 0.0214(8) Uani 1 1 d . . . . .
H101 H 0.345515 0.512202 0.541918 0.026 Uiso 1 1 calc R U . . .
C102 C 0.28291(18) 0.4248(2) 0.54335(12) 0.0290(10) Uani 1 1 d . . . . .
H02A H 0.244077 0.423005 0.530629 0.035 Uiso 1 1 calc R U . . .
H02B H 0.299840 0.375308 0.530232 0.035 Uiso 1 1 calc R U . . .
C103 C 0.29216(18) 0.4117(3) 0.59344(12) 0.0305(10) Uani 1 1 d . . . . .
H03A H 0.330955 0.406986 0.605923 0.037 Uiso 1 1 calc R U . . .
H03B H 0.275031 0.355808 0.599969 0.037 Uiso 1 1 calc R U . . .
C104 C 0.26905(19) 0.4894(3) 0.61520(13) 0.0352(10) Uani 1 1 d . . . . .
H04A H 0.229771 0.490718 0.604733 0.042 Uiso 1 1 calc R U . . .
H04B H 0.276863 0.480959 0.647759 0.042 Uiso 1 1 calc R U . . .
C105 C 0.29260(19) 0.5770(3) 0.60417(13) 0.0348(11) Uani 1 1 d . . . . .
H05A H 0.331369 0.577964 0.617185 0.042 Uiso 1 1 calc R U . . .
H05B H 0.275697 0.626380 0.617390 0.042 Uiso 1 1 calc R U . . .
C106 C 0.28367(18) 0.5903(3) 0.55386(12) 0.0293(9) Uani 1 1 d . . . . .
H06A H 0.244906 0.596016 0.541465 0.035 Uiso 1 1 calc R U . . .
H06B H 0.301070 0.646220 0.547696 0.035 Uiso 1 1 calc R U . . .
C111 C 0.3898(7) 0.3127(15) 0.4225(7) 0.028(3) Uiso 0.488(5) 1 d D U P C 5
H111 H 0.397427 0.295834 0.393046 0.034 Uiso 0.488(5) 1 calc R U P C 5
C112 C 0.4465(6) 0.3342(10) 0.4491(4) 0.053(3) Uani 0.488(5) 1 d D U P C 5
H12K H 0.459244 0.390412 0.438278 0.064 Uiso 0.488(5) 1 calc R U P C 5
H12L H 0.471468 0.286303 0.445051 0.064 Uiso 0.488(5) 1 calc R U P C 5
C113 C 0.4449(5) 0.3431(7) 0.4988(3) 0.063(3) Uani 0.488(5) 1 d D U P C 5
H13K H 0.481486 0.353546 0.516249 0.076 Uiso 0.488(5) 1 calc R U P C 5
H13L H 0.422593 0.394747 0.503067 0.076 Uiso 0.488(5) 1 calc R U P C 5
C114 C 0.4219(4) 0.2585(6) 0.5158(3) 0.061(3) Uani 0.488(5) 1 d D U P C 5
H14K H 0.446522 0.208119 0.515204 0.073 Uiso 0.488(5) 1 calc R U P C 5
H14L H 0.418069 0.267393 0.546788 0.073 Uiso 0.488(5) 1 calc R U P C 5
C115 C 0.3671(4) 0.2376(7) 0.4862(3) 0.054(3) Uani 0.488(5) 1 d D U P C 5
H15K H 0.342077 0.285914 0.489775 0.064 Uiso 0.488(5) 1 calc R U P C 5
H15L H 0.353398 0.182276 0.497178 0.064 Uiso 0.488(5) 1 calc R U P C 5
C116 C 0.3661(9) 0.2263(11) 0.4361(4) 0.045(3) Uani 0.488(5) 1 d D U P C 5
H16K H 0.387853 0.174633 0.430955 0.054 Uiso 0.488(5) 1 calc R U P C 5
H16L H 0.329062 0.217892 0.419188 0.054 Uiso 0.488(5) 1 calc R U P C 5
C121 C 0.16580(16) 0.7751(2) 0.34842(12) 0.0212(8) Uani 1 1 d . . . . .
H121 H 0.173667 0.822479 0.327978 0.025 Uiso 1 1 calc R U . . .
C122 C 0.10978(18) 0.7384(3) 0.32866(15) 0.0369(11) Uani 1 1 d . . . . .
H22K H 0.109485 0.714438 0.298714 0.044 Uiso 1 1 calc R U . . .
H22L H 0.101974 0.688805 0.347381 0.044 Uiso 1 1 calc R U . . .
C123 C 0.06566(19) 0.8086(3) 0.32523(14) 0.0429(12) Uani 1 1 d . . . . .
H23K H 0.071086 0.855290 0.304011 0.051 Uiso 1 1 calc R U . . .
H23L H 0.030498 0.780623 0.313766 0.051 Uiso 1 1 calc R U . . .
C124 C 0.06588(19) 0.8502(3) 0.36979(14) 0.0419(12) Uani 1 1 d . . . . .
H24K H 0.038797 0.898047 0.366234 0.050 Uiso 1 1 calc R U . . .
H24L H 0.056148 0.804913 0.389972 0.050 Uiso 1 1 calc R U . . .
C125 C 0.1197(2) 0.8879(3) 0.38985(16) 0.0497(14) Uani 1 1 d . . . . .
H25K H 0.119209 0.910638 0.419884 0.060 Uiso 1 1 calc R U . . .
H25L H 0.127117 0.938598 0.371612 0.060 Uiso 1 1 calc R U . . .
C126 C 0.16481(19) 0.8193(3) 0.39318(14) 0.0399(12) Uani 1 1 d . . . . .
H26K H 0.160259 0.772940 0.414846 0.048 Uiso 1 1 calc R U . . .
H26L H 0.199521 0.848927 0.404394 0.048 Uiso 1 1 calc R U . . .
C131 C 0.11660(15) 0.5130(2) 0.40774(12) 0.0206(8) Uani 1 1 d . . . . .
H131 H 0.107112 0.573249 0.417334 0.025 Uiso 1 1 calc R U . . .
C132 C 0.08068(16) 0.4938(3) 0.36203(12) 0.0291(9) Uani 1 1 d . . . . .
H32K H 0.086444 0.540298 0.340847 0.035 Uiso 1 1 calc R U . . .
H32L H 0.091122 0.436107 0.350986 0.035 Uiso 1 1 calc R U . . .
C133 C 0.02143(18) 0.4909(3) 0.36364(14) 0.0425(12) Uani 1 1 d . . . . .
H33K H 0.009941 0.550053 0.372022 0.051 Uiso 1 1 calc R U . . .
H33L H 0.000155 0.475981 0.333882 0.051 Uiso 1 1 calc R U . . .
C134 C 0.01129(19) 0.4227(3) 0.39678(15) 0.0483(13) Uani 1 1 d . . . . .
H34K H 0.019130 0.362781 0.386566 0.058 Uiso 1 1 calc R U . . .
H34L H -0.026885 0.424337 0.398493 0.058 Uiso 1 1 calc R U . . .
C135 C 0.04564(19) 0.4394(4) 0.44273(14) 0.0497(13) Uani 1 1 d . . . . .
H35K H 0.040132 0.390637 0.462821 0.060 Uiso 1 1 calc R U . . .
H35L H 0.034179 0.495425 0.454694 0.060 Uiso 1 1 calc R U . . .
C136 C 0.10506(17) 0.4455(3) 0.44176(13) 0.0326(9) Uani 1 1 d . . . . .
H36K H 0.117844 0.386347 0.434655 0.039 Uiso 1 1 calc R U . . .
H36L H 0.125259 0.462515 0.471585 0.039 Uiso 1 1 calc R U . . .
C141 C 0.20678(15) 0.2886(2) 0.31533(12) 0.0204(8) Uani 1 1 d . . . . .
H141 H 0.223768 0.282183 0.289089 0.024 Uiso 1 1 calc R U . . .
C142 C 0.14644(18) 0.2934(3) 0.29675(16) 0.0394(11) Uani 1 1 d . . . . .
H42K H 0.127607 0.300720 0.321487 0.047 Uiso 1 1 calc R U . . .
H42L H 0.138344 0.345785 0.277106 0.047 Uiso 1 1 calc R U . . .
C143 C 0.1263(2) 0.2098(3) 0.27072(17) 0.0542(15) Uani 1 1 d . . . . .
H43K H 0.087208 0.214164 0.259753 0.065 Uiso 1 1 calc R U . . .
H43L H 0.143159 0.204975 0.244684 0.065 Uiso 1 1 calc R U . . .
C144 C 0.1389(2) 0.1277(3) 0.29889(17) 0.0465(13) Uani 1 1 d . . . . .
H44K H 0.126439 0.074628 0.280766 0.056 Uiso 1 1 calc R U . . .
H44L H 0.119650 0.130115 0.323572 0.056 Uiso 1 1 calc R U . . .
C145 C 0.1990(2) 0.1201(3) 0.31775(15) 0.0389(11) Uani 1 1 d . . . . .
H45K H 0.205905 0.068374 0.337959 0.047 Uiso 1 1 calc R U . . .
H45L H 0.217795 0.109945 0.293195 0.047 Uiso 1 1 calc R U . . .
C146 C 0.22083(19) 0.2037(2) 0.34292(14) 0.0328(10) Uani 1 1 d . . . . .
H46K H 0.260161 0.198815 0.352042 0.039 Uiso 1 1 calc R U . . .
H46L H 0.206242 0.208262 0.370149 0.039 Uiso 1 1 calc R U . . .
C211 C 0.3902(8) 0.3071(15) 0.4252(7) 0.043(4) Uani 0.512(5) 1 d D U P C 6
H211 H 0.405167 0.286508 0.399489 0.051 Uiso 0.512(5) 1 calc R U P C 6
C212 C 0.4363(5) 0.3297(9) 0.4638(4) 0.057(3) Uani 0.512(5) 1 d D U P C 6
H12M H 0.456683 0.380477 0.455504 0.068 Uiso 0.512(5) 1 calc R U P C 6
H12N H 0.421856 0.347167 0.489934 0.068 Uiso 0.512(5) 1 calc R U P C 6
C213 C 0.4733(4) 0.2498(6) 0.4755(4) 0.067(3) Uani 0.512(5) 1 d D U P C 6
H13M H 0.490172 0.235938 0.450214 0.081 Uiso 0.512(5) 1 calc R U P C 6
H13N H 0.501969 0.264703 0.501344 0.081 Uiso 0.512(5) 1 calc R U P C 6
C214 C 0.4429(4) 0.1689(7) 0.4864(4) 0.067(3) Uani 0.512(5) 1 d D U P C 6
H14M H 0.467427 0.117379 0.492113 0.080 Uiso 0.512(5) 1 calc R U P C 6
H14N H 0.429206 0.180401 0.513583 0.080 Uiso 0.512(5) 1 calc R U P C 6
C215 C 0.3970(4) 0.1474(6) 0.4487(4) 0.071(3) Uani 0.512(5) 1 d D U P C 6
H15M H 0.376744 0.095622 0.456155 0.085 Uiso 0.512(5) 1 calc R U P C 6
H15N H 0.410090 0.133742 0.421409 0.085 Uiso 0.512(5) 1 calc R U P C 6
C216 C 0.3615(8) 0.2303(10) 0.4419(6) 0.065(4) Uani 0.512(5) 1 d D U P C 6
H16M H 0.328085 0.217183 0.420217 0.078 Uiso 0.512(5) 1 calc R U P C 6
H16N H 0.352001 0.246841 0.470345 0.078 Uiso 0.512(5) 1 calc R U P C 6
C301 C 0.26373(18) 0.8457(3) 0.23526(13) 0.0313(10) Uani 1 1 d . . . . .
H01R H 0.280848 0.802926 0.218217 0.038 Uiso 1 1 calc R U . . .
H01S H 0.275520 0.906035 0.228912 0.038 Uiso 1 1 calc R U . . .
C302 C 0.20350(19) 0.8395(3) 0.21980(13) 0.0330(10) Uani 1 1 d . . . . .
H02R H 0.195243 0.830919 0.187246 0.040 Uiso 1 1 calc R U . . .
H02S H 0.191025 0.785947 0.233245 0.040 Uiso 1 1 calc R U . . .
C303 C 0.34046(18) 0.8058(3) 0.29514(15) 0.0355(10) Uani 1 1 d . . . . .
H03R H 0.347265 0.752596 0.278920 0.043 Uiso 1 1 calc R U . . .
H03S H 0.351799 0.795303 0.327084 0.043 Uiso 1 1 calc R U . . .
H03T H 0.360579 0.855901 0.286583 0.043 Uiso 1 1 calc R U . . .
C304 C 0.27007(19) 0.9029(2) 0.31192(13) 0.0297(10) Uani 1 1 d . . . . .
H04R H 0.232799 0.921141 0.301633 0.036 Uiso 1 1 calc R U . . .
H04S H 0.293695 0.952833 0.309186 0.036 Uiso 1 1 calc R U . . .
H04T H 0.275818 0.884390 0.343023 0.036 Uiso 1 1 calc R U . . .
C305 C 0.1833(2) 0.9942(3) 0.20517(15) 0.0406(11) Uani 1 1 d . . . . .
H05R H 0.161590 1.043775 0.212092 0.049 Uiso 1 1 calc R U . . .
H05S H 0.173779 0.981573 0.173318 0.049 Uiso 1 1 calc R U . . .
H05T H 0.221182 1.010012 0.213464 0.049 Uiso 1 1 calc R U . . .
C306 C 0.11625(19) 0.8945(3) 0.21950(15) 0.0444(12) Uani 1 1 d . . . . .
H06R H 0.095978 0.945260 0.227146 0.053 Uiso 1 1 calc R U . . .
H06S H 0.109383 0.842406 0.236490 0.053 Uiso 1 1 calc R U . . .
H06T H 0.105140 0.881992 0.187717 0.053 Uiso 1 1 calc R U . . .
N1 N 0.28219(13) 0.8268(2) 0.28420(10) 0.0240(7) Uani 1 1 d . . . . .
N2 N 0.17315(15) 0.9152(2) 0.23013(10) 0.0303(8) Uani 1 1 d . . . . .
O1 O 0.28835(10) 0.44085(16) 0.23963(7) 0.0205(5) Uani 1 1 d . . . . .
O2 O 0.19201(10) 0.56336(17) 0.21788(8) 0.0225(6) Uani 1 1 d . . . . .
O3 O 0.29914(11) 0.63986(16) 0.22490(8) 0.0214(6) Uani 1 1 d . . . . .
O4 O 0.32713(10) 0.36802(15) 0.17506(8) 0.0206(6) Uani 1 1 d . . . . .
O5 O 0.22994(10) 0.32364(16) 0.18491(8) 0.0228(6) Uani 1 1 d . . . . .
O6 O 0.33222(11) 0.54116(15) 0.16408(8) 0.0238(6) Uani 1 1 d . . . . .
O7 O 0.25848(11) 0.66575(17) 0.13918(8) 0.0267(6) Uani 1 1 d . . . . .
O8 O 0.16028(11) 0.60196(17) 0.13230(8) 0.0263(6) Uani 1 1 d . . . . .
O9 O 0.15073(10) 0.43818(17) 0.16022(8) 0.0248(6) Uani 1 1 d . . . . .
O10 O 0.30245(10) 0.43773(17) 0.09449(7) 0.0231(6) Uani 1 1 d . . . . .
O11 O 0.20662(11) 0.38388(16) 0.10272(8) 0.0231(6) Uani 1 1 d . . . . .
O12 O 0.22015(11) 0.54719(16) 0.07679(8) 0.0270(6) Uani 1 1 d . . . . .
O13 O 0.22865(10) 0.47179(15) 0.30753(8) 0.0205(6) Uani 1 1 d . . . . .
O14 O 0.33252(10) 0.56841(16) 0.31726(7) 0.0214(6) Uani 1 1 d . . . . .
O15 O 0.23382(10) 0.67276(15) 0.30367(7) 0.0184(5) Uani 1 1 d . . . . .
O16 O 0.29622(10) 0.37583(16) 0.36773(8) 0.0223(6) Uani 1 1 d . . . . .
O17 O 0.20070(10) 0.42203(15) 0.38101(7) 0.0183(5) Uani 1 1 d . . . . .
O18 O 0.19732(10) 0.59790(15) 0.37132(8) 0.0206(6) Uani 1 1 d . . . . .
O19 O 0.27190(10) 0.72251(16) 0.38693(8) 0.0208(6) Uani 1 1 d . . . . .
O20 O 0.36887(10) 0.65694(16) 0.39212(8) 0.0232(6) Uani 1 1 d . . . . .
O21 O 0.38066(10) 0.48273(16) 0.38980(8) 0.0230(6) Uani 1 1 d . . . . .
O22 O 0.32056(10) 0.44630(17) 0.44781(8) 0.0245(6) Uani 1 1 d . . . . .
O23 O 0.31580(11) 0.62120(16) 0.45576(8) 0.0258(6) Uani 1 1 d . . . . .
O24 O 0.22801(10) 0.52601(16) 0.45075(8) 0.0226(6) Uani 1 1 d . . . . .
SI1 Si 0.29004(4) 0.35103(6) 0.21145(3) 0.0168(2) Uani 1 1 d . . . . .
SI2 Si 0.18185(4) 0.35468(6) 0.14497(3) 0.0179(2) Uani 1 1 d . . . . .
SI3 Si 0.23869(4) 0.44515(7) 0.07400(3) 0.0202(2) Uani 1 1 d . . . . .
SI4 Si 0.14801(4) 0.54214(6) 0.17331(3) 0.0175(2) Uani 1 1 d . . . . .
SI5 Si 0.20504(4) 0.63141(7) 0.10502(3) 0.0198(2) Uani 1 1 d . . . . .
SI6 Si 0.34170(4) 0.44569(7) 0.14323(3) 0.0202(2) Uani 1 1 d . . . . .
SI7 Si 0.31213(4) 0.63895(7) 0.17569(3) 0.0193(2) Uani 1 1 d . . . . .
SI8 Si 0.37947(4) 0.57329(7) 0.36110(3) 0.0182(2) Uani 1 1 d . . . . .
SI9 Si 0.32717(4) 0.69525(7) 0.42075(3) 0.0191(2) Uani 1 1 d . . . . .
SI10 Si 0.29266(4) 0.52720(7) 0.46955(3) 0.0211(2) Uani 1 1 d . . . . .
SI11 Si 0.34523(4) 0.40635(7) 0.40739(3) 0.0202(2) Uani 1 1 d . . . . .
SI12 Si 0.21831(4) 0.68815(6) 0.35193(3) 0.0171(2) Uani 1 1 d . . . . .
SI13 Si 0.18730(4) 0.51587(6) 0.40276(3) 0.0170(2) Uani 1 1 d . . . . .
SI14 Si 0.23401(4) 0.39211(6) 0.34355(3) 0.0174(2) Uani 1 1 d . . . . .
U U 0.26227(2) 0.55705(2) 0.26761(2) 0.01462(4) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C11 C16 1.531(5) . ?
C11 C12 1.538(5) . ?
C11 SI1 1.853(4) . ?
C12 C13 1.528(5) . ?
C13 C14 1.518(6) . ?
C14 C15 1.514(6) . ?
C15 C16 1.532(5) . ?
C21 C26 1.519(6) . ?
C21 C22 1.538(5) . ?
C21 SI2 1.855(4) . ?
C22 C23 1.535(6) . ?
C23 C24 1.499(8) . ?
C24 C25 1.507(7) . ?
C25 C26 1.536(6) . ?
C31 C32 1.523(6) . ?
C31 C36 1.536(5) . ?
C31 SI3 1.859(4) . ?
C32 C33 1.529(5) . ?
C33 C34 1.512(6) . ?
C34 C35 1.508(6) . ?
C35 C36 1.545(5) . ?
C41 C46 1.527(5) . ?
C41 C42 1.556(5) . ?
C41 SI4 1.855(4) . ?
C42 C43 1.530(6) . ?
C43 C44 1.506(6) . ?
C44 C45 1.543(7) . ?
C45 C46 1.552(6) . ?
C51 C56 1.525(5) . ?
C51 C52 1.533(5) . ?
C51 SI5 1.857(4) . ?
C52 C53 1.528(5) . ?
C53 C54 1.510(6) . ?
C54 C55 1.517(6) . ?
C55 C56 1.538(6) . ?
C61A C66A 1.481(7) . ?
C61A C62A 1.505(8) . ?
C61A SI6 1.837(4) . ?
C61B C66B 1.488(6) . ?
C61B C62B 1.527(7) . ?
C61B SI6 1.837(4) . ?
C62A C63A 1.507(9) . ?
C62B C63B 1.529(7) . ?
C63A C64A 1.498(9) . ?
C63B C64B 1.518(7) . ?
C64B C65B 1.509(7) . ?
C64A C65A 1.487(8) . ?
C65B C66B 1.518(7) . ?
C65A C66A 1.497(8) . ?
C71 C72 1.543(5) . ?
C71 C76 1.545(5) . ?
C71 SI7 1.863(4) . ?
C72 C73 1.542(6) . ?
C73 C74 1.520(7) . ?
C74 C75 1.518(7) . ?
C75 C76 1.525(6) . ?
C81 C82 1.532(6) . ?
C81 C86 1.531(5) . ?
C81 SI8 1.850(4) . ?
C82 C83 1.539(7) . ?
C83 C84 1.505(7) . ?
C84 C85 1.513(6) . ?
C85 C86 1.526(6) . ?
C91A C96A 1.521(10) . ?
C91A C92A 1.524(9) . ?
C91A SI9 1.88(3) . ?
C91B C96B 1.524(10) . ?
C91B C92B 1.525(9) . ?
C91B SI9 1.83(3) . ?
C92A C93A 1.524(8) . ?
C92B C93B 1.525(9) . ?
C93A C94A 1.531(9) . ?
C93B C94B 1.530(10) . ?
C94A C95A 1.525(8) . ?
C94B C95B 1.526(9) . ?
C95B C96B 1.527(8) . ?
C95A C96A 1.527(7) . ?
C101 C106 1.527(5) . ?
C101 C102 1.545(5) . ?
C101 SI10 1.859(3) . ?
C102 C103 1.526(5) . ?
C103 C104 1.528(6) . ?
C104 C105 1.519(6) . ?
C105 C106 1.533(5) . ?
C111 C116 1.533(9) . ?
C111 C112 1.545(9) . ?
C111 SI11 1.81(2) . ?
C112 C113 1.548(9) . ?
C113 C114 1.540(8) . ?
C114 C115 1.538(8) . ?
C115 C116 1.549(9) . ?
C121 C126 1.537(5) . ?
C121 C122 1.539(6) . ?
C121 SI12 1.864(4) . ?
C122 C123 1.535(6) . ?
C123 C124 1.509(6) . ?
C124 C125 1.499(7) . ?
C125 C126 1.537(6) . ?
C131 C136 1.534(5) . ?
C131 C132 1.541(5) . ?
C131 SI13 1.849(4) . ?
C132 C133 1.529(6) . ?
C133 C134 1.509(6) . ?
C134 C135 1.524(6) . ?
C135 C136 1.530(6) . ?
C141 C142 1.533(6) . ?
C141 C146 1.536(5) . ?
C141 SI14 1.850(4) . ?
C142 C143 1.525(6) . ?
C143 C144 1.506(6) . ?
C144 C145 1.531(7) . ?
C145 C146 1.524(5) . ?
C211 C216 1.517(9) . ?
C211 C212 1.528(9) . ?
C211 SI11 1.90(2) . ?
C212 C213 1.528(9) . ?
C213 C214 1.521(8) . ?
C214 C215 1.507(8) . ?
C215 C216 1.531(10) . ?
C301 N1 1.512(5) . ?
C301 C302 1.519(6) . ?
C302 N2 1.453(5) . ?
C303 N1 1.493(5) . ?
C304 N1 1.501(5) . ?
C305 N2 1.470(5) . ?
C306 N2 1.459(6) . ?
O1 SI1 1.614(2) . ?
O1 U 2.120(2) . ?
O2 SI4 1.616(2) . ?
O2 U 2.108(2) . ?
O3 SI7 1.620(3) . ?
O3 U 2.168(2) . ?
O4 SI6 1.620(3) . ?
O4 SI1 1.634(3) . ?
O5 SI2 1.618(3) . ?
O5 SI1 1.638(3) . ?
O6 SI6 1.615(3) . ?
O6 SI7 1.625(3) . ?
O7 SI5 1.627(3) . ?
O7 SI7 1.634(3) . ?
O8 SI5 1.619(3) . ?
O8 SI4 1.636(3) . ?
O9 SI2 1.611(3) . ?
O9 SI4 1.623(3) . ?
O10 SI3 1.626(3) . ?
O10 SI6 1.628(2) . ?
O11 SI3 1.617(3) . ?
O11 SI2 1.624(3) . ?
O12 SI3 1.617(3) . ?
O12 SI5 1.630(3) . ?
O13 SI14 1.622(2) . ?
O13 U 2.085(2) . ?
O14 SI8 1.612(2) . ?
O14 U 2.111(2) . ?
O15 SI12 1.635(3) . ?
O15 U 2.268(2) . ?
O16 SI11 1.625(3) . ?
O16 SI14 1.630(3) . ?
O17 SI13 1.632(2) . ?
O17 SI14 1.636(3) . ?
O18 SI12 1.622(3) . ?
O18 SI13 1.624(3) . ?
O19 SI9 1.625(3) . ?
O19 SI12 1.642(3) . ?
O20 SI9 1.627(3) . ?
O20 SI8 1.639(3) . ?
O21 SI8 1.623(3) . ?
O21 SI11 1.627(3) . ?
O22 SI11 1.626(3) . ?
O22 SI10 1.626(3) . ?
O23 SI9 1.620(3) . ?
O23 SI10 1.626(3) . ?
O24 SI13 1.629(3) . ?
O24 SI10 1.635(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C16 C11 C12 109.9(3) . . ?
C16 C11 SI1 116.1(3) . . ?
C12 C11 SI1 111.8(2) . . ?
C13 C12 C11 111.3(3) . . ?
C14 C13 C12 111.4(4) . . ?
C15 C14 C13 111.6(4) . . ?
C14 C15 C16 111.7(4) . . ?
C15 C16 C11 111.0(3) . . ?
C26 C21 C22 110.9(3) . . ?
C26 C21 SI2 112.8(3) . . ?
C22 C21 SI2 110.8(3) . . ?
C23 C22 C21 111.7(3) . . ?
C24 C23 C22 111.3(5) . . ?
C23 C24 C25 110.6(4) . . ?
C24 C25 C26 111.1(4) . . ?
C21 C26 C25 111.6(4) . . ?
C32 C31 C36 110.9(3) . . ?
C32 C31 SI3 112.2(3) . . ?
C36 C31 SI3 110.2(3) . . ?
C31 C32 C33 112.2(4) . . ?
C34 C33 C32 110.7(4) . . ?
C35 C34 C33 110.4(4) . . ?
C34 C35 C36 110.5(4) . . ?
C31 C36 C35 112.6(3) . . ?
C46 C41 C42 110.7(3) . . ?
C46 C41 SI4 112.4(3) . . ?
C42 C41 SI4 109.1(3) . . ?
C43 C42 C41 112.3(4) . . ?
C44 C43 C42 111.1(4) . . ?
C43 C44 C45 110.2(4) . . ?
C44 C45 C46 111.1(4) . . ?
C41 C46 C45 112.3(4) . . ?
C56 C51 C52 110.2(3) . . ?
C56 C51 SI5 111.7(3) . . ?
C52 C51 SI5 112.6(3) . . ?
C53 C52 C51 113.6(3) . . ?
C54 C53 C52 111.5(3) . . ?
C53 C54 C55 109.7(4) . . ?
C54 C55 C56 111.6(4) . . ?
C51 C56 C55 112.3(4) . . ?
C66A C61A C62A 113.6(9) . . ?
C66A C61A SI6 121.7(4) . . ?
C62A C61A SI6 121.3(7) . . ?
C66B C61B C62B 115.6(6) . . ?
C66B C61B SI6 113.6(4) . . ?
C62B C61B SI6 109.9(4) . . ?
C61A C62A C63A 119.7(12) . . ?
C61B C62B C63B 110.4(7) . . ?
C64A C63A C62A 111.0(13) . . ?
C64B C63B C62B 111.6(7) . . ?
C65B C64B C63B 112.0(7) . . ?
C65A C64A C63A 111.8(11) . . ?
C64B C65B C66B 112.9(7) . . ?
C64A C65A C66A 113.9(9) . . ?
C61B C66B C65B 110.7(6) . . ?
C61A C66A C65A 118.5(8) . . ?
C72 C71 C76 109.9(3) . . ?
C72 C71 SI7 112.5(3) . . ?
C76 C71 SI7 110.2(2) . . ?
C71 C72 C73 111.7(4) . . ?
C74 C73 C72 111.3(4) . . ?
C75 C74 C73 111.6(4) . . ?
C74 C75 C76 111.3(4) . . ?
C75 C76 C71 113.0(4) . . ?
C82 C81 C86 109.9(4) . . ?
C82 C81 SI8 113.3(3) . . ?
C86 C81 SI8 113.2(3) . . ?
C81 C82 C83 111.9(4) . . ?
C84 C83 C82 111.7(4) . . ?
C83 C84 C85 111.1(4) . . ?
C84 C85 C86 111.5(4) . . ?
C85 C86 C81 112.3(4) . . ?
C96A C91A C92A 115.7(16) . . ?
C96A C91A SI9 115.8(14) . . ?
C92A C91A SI9 111.4(10) . . ?
C96B C91B C92B 116.8(18) . . ?
C96B C91B SI9 112.3(15) . . ?
C92B C91B SI9 114.9(11) . . ?
C91A C92A C93A 112.1(19) . . ?
C93B C92B C91B 113(2) . . ?
C92A C93A C94A 116.3(16) . . ?
C92B C93B C94B 114.4(17) . . ?
C95A C94A C93A 110.9(11) . . ?
C95B C94B C93B 111.1(13) . . ?
C94B C95B C96B 110.3(8) . . ?
C94A C95A C96A 110.7(7) . . ?
C91B C96B C95B 112.2(12) . . ?
C91A C96A C95A 111.6(12) . . ?
C106 C101 C102 109.9(3) . . ?
C106 C101 SI10 112.5(3) . . ?
C102 C101 SI10 110.6(2) . . ?
C103 C102 C101 112.2(3) . . ?
C102 C103 C104 110.7(3) . . ?
C105 C104 C103 111.0(3) . . ?
C104 C105 C106 111.0(3) . . ?
C101 C106 C105 112.4(3) . . ?
C116 C111 C112 114.5(16) . . ?
C116 C111 SI11 117.8(13) . . ?
C112 C111 SI11 116.4(13) . . ?
C111 C112 C113 109.2(13) . . ?
C114 C113 C112 110.8(9) . . ?
C115 C114 C113 109.6(8) . . ?
C114 C115 C116 115.9(11) . . ?
C111 C116 C115 104.8(14) . . ?
C126 C121 C122 108.8(3) . . ?
C126 C121 SI12 113.5(3) . . ?
C122 C121 SI12 111.8(3) . . ?
C123 C122 C121 113.0(4) . . ?
C124 C123 C122 111.2(3) . . ?
C125 C124 C123 111.2(4) . . ?
C124 C125 C126 112.7(4) . . ?
C125 C126 C121 112.6(3) . . ?
C136 C131 C132 109.7(3) . . ?
C136 C131 SI13 113.8(3) . . ?
C132 C131 SI13 109.6(3) . . ?
C133 C132 C131 112.5(3) . . ?
C134 C133 C132 110.7(4) . . ?
C133 C134 C135 111.7(4) . . ?
C134 C135 C136 112.0(4) . . ?
C135 C136 C131 112.8(4) . . ?
C142 C141 C146 110.3(3) . . ?
C142 C141 SI14 112.8(3) . . ?
C146 C141 SI14 114.8(3) . . ?
C143 C142 C141 111.1(4) . . ?
C144 C143 C142 111.5(4) . . ?
C143 C144 C145 111.0(4) . . ?
C146 C145 C144 111.3(4) . . ?
C145 C146 C141 112.8(3) . . ?
C216 C211 C212 104.8(15) . . ?
C216 C211 SI11 113.1(14) . . ?
C212 C211 SI11 111.9(14) . . ?
C213 C212 C211 110.4(13) . . ?
C214 C213 C212 111.3(10) . . ?
C215 C214 C213 110.8(8) . . ?
C214 C215 C216 106.0(11) . . ?
C211 C216 C215 110.7(16) . . ?
N1 C301 C302 112.8(3) . . ?
N2 C302 C301 115.9(3) . . ?
C303 N1 C304 110.4(3) . . ?
C303 N1 C301 110.8(3) . . ?
C304 N1 C301 111.4(3) . . ?
C302 N2 C306 109.7(3) . . ?
C302 N2 C305 111.1(3) . . ?
C306 N2 C305 109.4(3) . . ?
SI1 O1 U 163.27(16) . . ?
SI4 O2 U 161.21(16) . . ?
SI7 O3 U 139.88(14) . . ?
SI6 O4 SI1 140.30(16) . . ?
SI2 O5 SI1 142.54(17) . . ?
SI6 O6 SI7 167.52(18) . . ?
SI5 O7 SI7 147.08(18) . . ?
SI5 O8 SI4 145.47(19) . . ?
SI2 O9 SI4 151.17(18) . . ?
SI3 O10 SI6 136.81(16) . . ?
SI3 O11 SI2 157.21(18) . . ?
SI3 O12 SI5 150.89(17) . . ?
SI14 O13 U 150.93(16) . . ?
SI8 O14 U 169.99(16) . . ?
SI12 O15 U 135.98(13) . . ?
SI11 O16 SI14 145.98(17) . . ?
SI13 O17 SI14 135.59(16) . . ?
SI12 O18 SI13 164.61(17) . . ?
SI9 O19 SI12 146.91(16) . . ?
SI9 O20 SI8 142.86(18) . . ?
SI8 O21 SI11 145.90(18) . . ?
SI11 O22 SI10 150.19(18) . . ?
SI9 O23 SI10 154.17(17) . . ?
SI13 O24 SI10 136.96(17) . . ?
O1 SI1 O4 108.85(13) . . ?
O1 SI1 O5 110.63(14) . . ?
O4 SI1 O5 108.44(13) . . ?
O1 SI1 C11 114.37(14) . . ?
O4 SI1 C11 108.38(15) . . ?
O5 SI1 C11 105.98(15) . . ?
O9 SI2 O5 110.35(14) . . ?
O9 SI2 O11 108.80(14) . . ?
O5 SI2 O11 109.04(15) . . ?
O9 SI2 C21 107.50(16) . . ?
O5 SI2 C21 110.91(15) . . ?
O11 SI2 C21 110.21(16) . . ?
O12 SI3 O11 108.99(15) . . ?
O12 SI3 O10 109.07(14) . . ?
O11 SI3 O10 109.35(14) . . ?
O12 SI3 C31 111.04(15) . . ?
O11 SI3 C31 108.11(16) . . ?
O10 SI3 C31 110.25(16) . . ?
O2 SI4 O9 110.12(14) . . ?
O2 SI4 O8 109.63(14) . . ?
O9 SI4 O8 108.32(14) . . ?
O2 SI4 C41 110.24(15) . . ?
O9 SI4 C41 106.60(16) . . ?
O8 SI4 C41 111.86(16) . . ?
O8 SI5 O7 109.97(14) . . ?
O8 SI5 O12 109.67(15) . . ?
O7 SI5 O12 109.39(15) . . ?
O8 SI5 C51 108.39(17) . . ?
O7 SI5 C51 110.42(15) . . ?
O12 SI5 C51 108.98(15) . . ?
O6 SI6 O4 109.23(13) . . ?
O6 SI6 O10 108.55(14) . . ?
O4 SI6 O10 109.28(14) . . ?
O6 SI6 C61B 111.16(18) . . ?
O4 SI6 C61B 108.44(17) . . ?
O10 SI6 C61B 110.16(15) . . ?
O6 SI6 C61A 111.16(18) . . ?
O4 SI6 C61A 108.44(17) . . ?
O10 SI6 C61A 110.16(15) . . ?
O3 SI7 O6 110.51(13) . . ?
O3 SI7 O7 109.62(15) . . ?
O6 SI7 O7 109.36(14) . . ?
O3 SI7 C71 111.99(15) . . ?
O6 SI7 C71 107.47(16) . . ?
O7 SI7 C71 107.82(15) . . ?
O14 SI8 O21 110.16(14) . . ?
O14 SI8 O20 109.83(14) . . ?
O21 SI8 O20 108.35(14) . . ?
O14 SI8 C81 110.35(16) . . ?
O21 SI8 C81 109.67(16) . . ?
O20 SI8 C81 108.44(16) . . ?
O23 SI9 O19 110.36(15) . . ?
O23 SI9 O20 110.30(14) . . ?
O19 SI9 O20 108.87(13) . . ?
O23 SI9 C91B 106.5(5) . . ?
O19 SI9 C91B 111.4(6) . . ?
O20 SI9 C91B 109.4(7) . . ?
O23 SI9 C91A 111.9(5) . . ?
O19 SI9 C91A 106.5(5) . . ?
O20 SI9 C91A 108.9(6) . . ?
O23 SI10 O22 109.26(15) . . ?
O23 SI10 O24 108.30(14) . . ?
O22 SI10 O24 110.16(14) . . ?
O23 SI10 C101 111.23(15) . . ?
O22 SI10 C101 109.50(15) . . ?
O24 SI10 C101 108.38(16) . . ?
O16 SI11 O22 108.61(14) . . ?
O16 SI11 O21 110.24(14) . . ?
O22 SI11 O21 109.07(14) . . ?
O16 SI11 C111 108.6(6) . . ?
O22 SI11 C111 114.6(7) . . ?
O21 SI11 C111 105.7(6) . . ?
O16 SI11 C211 108.8(5) . . ?
O22 SI11 C211 112.3(8) . . ?
O21 SI11 C211 107.9(6) . . ?
O18 SI12 O15 112.27(13) . . ?
O18 SI12 O19 108.53(13) . . ?
O15 SI12 O19 108.33(14) . . ?
O18 SI12 C121 108.68(16) . . ?
O15 SI12 C121 110.86(14) . . ?
O19 SI12 C121 108.05(15) . . ?
O18 SI13 O24 108.66(14) . . ?
O18 SI13 O17 109.94(13) . . ?
O24 SI13 O17 107.76(13) . . ?
O18 SI13 C131 110.28(15) . . ?
O24 SI13 C131 112.24(15) . . ?
O17 SI13 C131 107.91(15) . . ?
O13 SI14 O16 111.06(14) . . ?
O13 SI14 O17 107.31(13) . . ?
O16 SI14 O17 108.79(13) . . ?
O13 SI14 C141 109.42(15) . . ?
O16 SI14 C141 108.93(15) . . ?
O17 SI14 C141 111.33(15) . . ?
O13 U O2 93.59(10) . . ?
O13 U O14 90.91(10) . . ?
O2 U O14 172.76(9) . . ?
O13 U O1 86.30(9) . . ?
O2 U O1 91.99(9) . . ?
O14 U O1 93.96(9) . . ?
O13 U O3 177.07(9) . . ?
O2 U O3 86.89(10) . . ?
O14 U O3 88.90(9) . . ?
O1 U O3 90.80(9) . . ?
O13 U O15 88.27(9) . . ?
O2 U O15 90.54(9) . . ?
O14 U O15 83.94(9) . . ?
O1 U O15 174.14(9) . . ?
O3 U O15 94.62(9) . . ?

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
C16 C11 C12 C13 56.2(5) . . . . ?
SI1 C11 C12 C13 -173.3(3) . . . . ?
C11 C12 C13 C14 -55.7(5) . . . . ?
C12 C13 C14 C15 54.7(5) . . . . ?
C13 C14 C15 C16 -54.9(5) . . . . ?
C14 C15 C16 C11 56.0(5) . . . . ?
C12 C11 C16 C15 -56.1(5) . . . . ?
SI1 C11 C16 C15 175.8(3) . . . . ?
C26 C21 C22 C23 52.5(6) . . . . ?
SI2 C21 C22 C23 178.6(4) . . . . ?
C21 C22 C23 C24 -55.1(6) . . . . ?
C22 C23 C24 C25 57.6(6) . . . . ?
C23 C24 C25 C26 -58.1(7) . . . . ?
C22 C21 C26 C25 -53.0(5) . . . . ?
SI2 C21 C26 C25 -178.0(3) . . . . ?
C24 C25 C26 C21 56.2(6) . . . . ?
C36 C31 C32 C33 -52.0(5) . . . . ?
SI3 C31 C32 C33 -175.7(3) . . . . ?
C31 C32 C33 C34 56.7(6) . . . . ?
C32 C33 C34 C35 -59.5(5) . . . . ?
C33 C34 C35 C36 58.2(5) . . . . ?
C32 C31 C36 C35 51.0(5) . . . . ?
SI3 C31 C36 C35 175.8(3) . . . . ?
C34 C35 C36 C31 -54.5(6) . . . . ?
C46 C41 C42 C43 52.7(5) . . . . ?
SI4 C41 C42 C43 176.8(3) . . . . ?
C41 C42 C43 C44 -56.8(5) . . . . ?
C42 C43 C44 C45 58.5(5) . . . . ?
C43 C44 C45 C46 -57.2(5) . . . . ?
C42 C41 C46 C45 -51.4(5) . . . . ?
SI4 C41 C46 C45 -173.7(3) . . . . ?
C44 C45 C46 C41 54.4(5) . . . . ?
C56 C51 C52 C53 -51.0(5) . . . . ?
SI5 C51 C52 C53 -176.4(3) . . . . ?
C51 C52 C53 C54 54.7(5) . . . . ?
C52 C53 C54 C55 -56.8(6) . . . . ?
C53 C54 C55 C56 57.8(6) . . . . ?
C52 C51 C56 C55 51.2(5) . . . . ?
SI5 C51 C56 C55 177.2(4) . . . . ?
C54 C55 C56 C51 -56.1(6) . . . . ?
C66A C61A C62A C63A -30.4(19) . . . . ?
SI6 C61A C62A C63A 170.0(12) . . . . ?
C66B C61B C62B C63B 51.8(12) . . . . ?
SI6 C61B C62B C63B -177.9(6) . . . . ?
C61A C62A C63A C64A 43(2) . . . . ?
C61B C62B C63B C64B -51.8(12) . . . . ?
C62B C63B C64B C65B 54.5(12) . . . . ?
C62A C63A C64A C65A -53.4(18) . . . . ?
C63B C64B C65B C66B -54.5(12) . . . . ?
C63A C64A C65A C66A 53.7(17) . . . . ?
C62B C61B C66B C65B -51.3(10) . . . . ?
SI6 C61B C66B C65B -179.7(5) . . . . ?
C64B C65B C66B C61B 51.7(10) . . . . ?
C62A C61A C66A C65A 28.8(15) . . . . ?
SI6 C61A C66A C65A -171.7(8) . . . . ?
C64A C65A C66A C61A -41.7(17) . . . . ?
C76 C71 C72 C73 53.4(5) . . . . ?
SI7 C71 C72 C73 176.6(3) . . . . ?
C71 C72 C73 C74 -55.6(5) . . . . ?
C72 C73 C74 C75 56.1(6) . . . . ?
C73 C74 C75 C76 -55.3(5) . . . . ?
C74 C75 C76 C71 54.6(5) . . . . ?
C72 C71 C76 C75 -53.4(5) . . . . ?
SI7 C71 C76 C75 -177.9(3) . . . . ?
C86 C81 C82 C83 53.6(6) . . . . ?
SI8 C81 C82 C83 -178.7(4) . . . . ?
C81 C82 C83 C84 -55.3(7) . . . . ?
C82 C83 C84 C85 55.5(7) . . . . ?
C83 C84 C85 C86 -55.6(6) . . . . ?
C84 C85 C86 C81 55.5(5) . . . . ?
C82 C81 C86 C85 -54.0(5) . . . . ?
SI8 C81 C86 C85 178.2(3) . . . . ?
C96A C91A C92A C93A 42.6(18) . . . . ?
SI9 C91A C92A C93A 177.7(10) . . . . ?
C96B C91B C92B C93B -40(2) . . . . ?
SI9 C91B C92B C93B -174.5(12) . . . . ?
C91A C92A C93A C94A -42.6(18) . . . . ?
C91B C92B C93B C94B 43(2) . . . . ?
C92A C93A C94A C95A 50.2(15) . . . . ?
C92B C93B C94B C95B -53.8(17) . . . . ?
C93B C94B C95B C96B 58.7(13) . . . . ?
C93A C94A C95A C96A -56.1(12) . . . . ?
C92B C91B C96B C95B 46.2(17) . . . . ?
SI9 C91B C96B C95B -178.1(9) . . . . ?
C94B C95B C96B C91B -54.7(13) . . . . ?
C92A C91A C96A C95A -50.8(15) . . . . ?
SI9 C91A C96A C95A 176.1(8) . . . . ?
C94A C95A C96A C91A 56.9(12) . . . . ?
C106 C101 C102 C103 -54.2(4) . . . . ?
SI10 C101 C102 C103 -179.1(3) . . . . ?
C101 C102 C103 C104 55.9(5) . . . . ?
C102 C103 C104 C105 -56.6(5) . . . . ?
C103 C104 C105 C106 56.3(5) . . . . ?
C102 C101 C106 C105 53.9(4) . . . . ?
SI10 C101 C106 C105 177.6(3) . . . . ?
C104 C105 C106 C101 -55.8(5) . . . . ?
C116 C111 C112 C113 -60(2) . . . . ?
SI11 C111 C112 C113 82.9(14) . . . . ?
C111 C112 C113 C114 56.0(15) . . . . ?
C112 C113 C114 C115 -54.3(13) . . . . ?
C113 C114 C115 C116 56.6(13) . . . . ?
C112 C111 C116 C115 57(2) . . . . ?
SI11 C111 C116 C115 -85.3(15) . . . . ?
C114 C115 C116 C111 -55.8(15) . . . . ?
C126 C121 C122 C123 54.0(5) . . . . ?
SI12 C121 C122 C123 -179.9(3) . . . . ?
C121 C122 C123 C124 -56.3(5) . . . . ?
C122 C123 C124 C125 55.1(6) . . . . ?
C123 C124 C125 C126 -54.6(6) . . . . ?
C124 C125 C126 C121 54.4(6) . . . . ?
C122 C121 C126 C125 -52.4(5) . . . . ?
SI12 C121 C126 C125 -177.6(3) . . . . ?
C136 C131 C132 C133 54.6(5) . . . . ?
SI13 C131 C132 C133 -179.7(3) . . . . ?
C131 C132 C133 C134 -56.9(5) . . . . ?
C132 C133 C134 C135 55.8(6) . . . . ?
C133 C134 C135 C136 -54.1(6) . . . . ?
C134 C135 C136 C131 52.9(6) . . . . ?
C132 C131 C136 C135 -52.4(5) . . . . ?
SI13 C131 C136 C135 -175.6(3) . . . . ?
C146 C141 C142 C143 -54.5(5) . . . . ?
SI14 C141 C142 C143 175.6(3) . . . . ?
C141 C142 C143 C144 57.7(6) . . . . ?
C142 C143 C144 C145 -57.2(6) . . . . ?
C143 C144 C145 C146 54.6(5) . . . . ?
C144 C145 C146 C141 -53.2(5) . . . . ?
C142 C141 C146 C145 53.1(5) . . . . ?
SI14 C141 C146 C145 -178.2(3) . . . . ?
C216 C211 C212 C213 60(2) . . . . ?
SI11 C211 C212 C213 -176.8(11) . . . . ?
C211 C212 C213 C214 -56.6(17) . . . . ?
C212 C213 C214 C215 55.9(14) . . . . ?
C213 C214 C215 C216 -58.8(15) . . . . ?
C212 C211 C216 C215 -67(2) . . . . ?
SI11 C211 C216 C215 170.9(11) . . . . ?
C214 C215 C216 C211 66.8(17) . . . . ?
N1 C301 C302 N2 78.2(4) . . . . ?
C302 C301 N1 C303 162.4(3) . . . . ?
C302 C301 N1 C304 -74.3(4) . . . . ?
C301 C302 N2 C306 -171.4(3) . . . . ?
C301 C302 N2 C305 67.4(4) . . . . ?
U O1 SI1 O4 115.7(5) . . . . ?
U O1 SI1 O5 -3.4(6) . . . . ?
U O1 SI1 C11 -123.0(5) . . . . ?
SI6 O4 SI1 O1 -35.4(3) . . . . ?
SI6 O4 SI1 O5 85.0(3) . . . . ?
SI6 O4 SI1 C11 -160.4(3) . . . . ?
SI2 O5 SI1 O1 67.9(3) . . . . ?
SI2 O5 SI1 O4 -51.4(3) . . . . ?
SI2 O5 SI1 C11 -167.6(3) . . . . ?
C16 C11 SI1 O1 -44.0(3) . . . . ?
C12 C11 SI1 O1 -171.2(3) . . . . ?
C16 C11 SI1 O4 77.6(3) . . . . ?
C12 C11 SI1 O4 -49.6(3) . . . . ?
C16 C11 SI1 O5 -166.2(3) . . . . ?
C12 C11 SI1 O5 66.6(3) . . . . ?
SI4 O9 SI2 O5 70.7(4) . . . . ?
SI4 O9 SI2 O11 -48.9(4) . . . . ?
SI4 O9 SI2 C21 -168.3(3) . . . . ?
SI1 O5 SI2 O9 -74.9(3) . . . . ?
SI1 O5 SI2 O11 44.5(3) . . . . ?
SI1 O5 SI2 C21 166.1(3) . . . . ?
SI3 O11 SI2 O9 48.2(5) . . . . ?
SI3 O11 SI2 O5 -72.2(5) . . . . ?
SI3 O11 SI2 C21 165.8(5) . . . . ?
C26 C21 SI2 O9 -175.2(3) . . . . ?
C22 C21 SI2 O9 59.8(4) . . . . ?
C26 C21 SI2 O5 -54.5(3) . . . . ?
C22 C21 SI2 O5 -179.5(3) . . . . ?
C26 C21 SI2 O11 66.4(3) . . . . ?
C22 C21 SI2 O11 -58.7(4) . . . . ?
SI5 O12 SI3 O11 43.0(4) . . . . ?
SI5 O12 SI3 O10 -76.3(4) . . . . ?
SI5 O12 SI3 C31 162.0(4) . . . . ?
SI2 O11 SI3 O12 -46.2(5) . . . . ?
SI2 O11 SI3 O10 72.9(5) . . . . ?
SI2 O11 SI3 C31 -167.0(5) . . . . ?
SI6 O10 SI3 O12 69.5(3) . . . . ?
SI6 O10 SI3 O11 -49.6(3) . . . . ?
SI6 O10 SI3 C31 -168.3(2) . . . . ?
C32 C31 SI3 O12 -45.4(3) . . . . ?
C36 C31 SI3 O12 -169.5(3) . . . . ?
C32 C31 SI3 O11 74.1(3) . . . . ?
C36 C31 SI3 O11 -50.0(3) . . . . ?
C32 C31 SI3 O10 -166.4(3) . . . . ?
C36 C31 SI3 O10 69.5(3) . . . . ?
U O2 SI4 O9 29.7(5) . . . . ?
U O2 SI4 O8 -89.4(5) . . . . ?
U O2 SI4 C41 147.1(5) . . . . ?
SI2 O9 SI4 O2 -64.1(4) . . . . ?
SI2 O9 SI4 O8 55.8(4) . . . . ?
SI2 O9 SI4 C41 176.3(3) . . . . ?
SI5 O8 SI4 O2 51.5(3) . . . . ?
SI5 O8 SI4 O9 -68.7(3) . . . . ?
SI5 O8 SI4 C41 174.1(3) . . . . ?
C46 C41 SI4 O2 57.6(3) . . . . ?
C42 C41 SI4 O2 -65.6(3) . . . . ?
C46 C41 SI4 O9 177.1(3) . . . . ?
C42 C41 SI4 O9 53.9(3) . . . . ?
C46 C41 SI4 O8 -64.7(3) . . . . ?
C42 C41 SI4 O8 172.2(2) . . . . ?
SI4 O8 SI5 O7 -51.0(4) . . . . ?
SI4 O8 SI5 O12 69.3(3) . . . . ?
SI4 O8 SI5 C51 -171.8(3) . . . . ?
SI7 O7 SI5 O8 75.5(4) . . . . ?
SI7 O7 SI5 O12 -45.0(4) . . . . ?
SI7 O7 SI5 C51 -165.0(3) . . . . ?
SI3 O12 SI5 O8 -52.4(4) . . . . ?
SI3 O12 SI5 O7 68.3(4) . . . . ?
SI3 O12 SI5 C51 -170.9(4) . . . . ?
C56 C51 SI5 O8 -75.0(3) . . . . ?
C52 C51 SI5 O8 49.7(3) . . . . ?
C56 C51 SI5 O7 164.5(3) . . . . ?
C52 C51 SI5 O7 -70.8(3) . . . . ?
C56 C51 SI5 O12 44.3(4) . . . . ?
C52 C51 SI5 O12 169.0(3) . . . . ?
SI7 O6 SI6 O4 -112.0(9) . . . . ?
SI7 O6 SI6 O10 7.1(9) . . . . ?
SI7 O6 SI6 C61B 128.4(9) . . . . ?
SI7 O6 SI6 C61A 128.4(9) . . . . ?
SI1 O4 SI6 O6 25.5(3) . . . . ?
SI1 O4 SI6 O10 -93.1(3) . . . . ?
SI1 O4 SI6 C61B 146.8(3) . . . . ?
SI1 O4 SI6 C61A 146.8(3) . . . . ?
SI3 O10 SI6 O6 -56.2(3) . . . . ?
SI3 O10 SI6 O4 62.8(3) . . . . ?
SI3 O10 SI6 C61B -178.2(3) . . . . ?
SI3 O10 SI6 C61A -178.2(3) . . . . ?
C66B C61B SI6 O6 -165.9(4) . . . . ?
C62B C61B SI6 O6 62.7(7) . . . . ?
C66B C61B SI6 O4 74.0(4) . . . . ?
C62B C61B SI6 O4 -57.3(7) . . . . ?
C66B C61B SI6 O10 -45.6(5) . . . . ?
C62B C61B SI6 O10 -176.9(6) . . . . ?
C66A C61A SI6 O6 -84.1(7) . . . . ?
C62A C61A SI6 O6 73.9(10) . . . . ?
C66A C61A SI6 O4 155.8(7) . . . . ?
C62A C61A SI6 O4 -46.2(10) . . . . ?
C66A C61A SI6 O10 36.3(7) . . . . ?
C62A C61A SI6 O10 -165.8(10) . . . . ?
U O3 SI7 O6 -40.7(3) . . . . ?
U O3 SI7 O7 79.9(3) . . . . ?
U O3 SI7 C71 -160.4(2) . . . . ?
SI6 O6 SI7 O3 124.9(9) . . . . ?
SI6 O6 SI7 O7 4.2(9) . . . . ?
SI6 O6 SI7 C71 -112.6(9) . . . . ?
SI5 O7 SI7 O3 -92.0(4) . . . . ?
SI5 O7 SI7 O6 29.3(4) . . . . ?
SI5 O7 SI7 C71 145.8(3) . . . . ?
C72 C71 SI7 O3 58.2(3) . . . . ?
C76 C71 SI7 O3 -178.7(2) . . . . ?
C72 C71 SI7 O6 -63.3(3) . . . . ?
C76 C71 SI7 O6 59.7(3) . . . . ?
C72 C71 SI7 O7 178.9(3) . . . . ?
C76 C71 SI7 O7 -58.1(3) . . . . ?
U O14 SI8 O21 53.9(9) . . . . ?
U O14 SI8 O20 -65.3(9) . . . . ?
U O14 SI8 C81 175.2(9) . . . . ?
SI11 O21 SI8 O14 -39.2(3) . . . . ?
SI11 O21 SI8 O20 81.0(3) . . . . ?
SI11 O21 SI8 C81 -160.8(3) . . . . ?
SI9 O20 SI8 O14 63.0(3) . . . . ?
SI9 O20 SI8 O21 -57.4(3) . . . . ?
SI9 O20 SI8 C81 -176.4(3) . . . . ?
C82 C81 SI8 O14 -176.2(3) . . . . ?
C86 C81 SI8 O14 -50.2(3) . . . . ?
C82 C81 SI8 O21 -54.7(4) . . . . ?
C86 C81 SI8 O21 71.3(3) . . . . ?
C82 C81 SI8 O20 63.5(4) . . . . ?
C86 C81 SI8 O20 -170.5(3) . . . . ?
SI10 O23 SI9 O19 53.8(5) . . . . ?
SI10 O23 SI9 O20 -66.5(5) . . . . ?
SI10 O23 SI9 C91B 174.9(8) . . . . ?
SI10 O23 SI9 C91A 172.2(7) . . . . ?
SI12 O19 SI9 O23 -52.4(4) . . . . ?
SI12 O19 SI9 O20 68.8(3) . . . . ?
SI12 O19 SI9 C91B -170.4(7) . . . . ?
SI12 O19 SI9 C91A -174.0(7) . . . . ?
SI8 O20 SI9 O23 52.8(3) . . . . ?
SI8 O20 SI9 O19 -68.4(3) . . . . ?
SI8 O20 SI9 C91B 169.6(6) . . . . ?
SI8 O20 SI9 C91A 175.9(5) . . . . ?
C96B C91B SI9 O23 169.5(10) . . . . ?
C92B C91B SI9 O23 -53.9(13) . . . . ?
C96B C91B SI9 O19 -70.1(13) . . . . ?
C92B C91B SI9 O19 66.5(12) . . . . ?
C96B C91B SI9 O20 50.3(13) . . . . ?
C92B C91B SI9 O20 -173.1(11) . . . . ?
C96A C91A SI9 O23 80.8(12) . . . . ?
C92A C91A SI9 O23 -54.2(10) . . . . ?
C96A C91A SI9 O19 -158.6(9) . . . . ?
C92A C91A SI9 O19 66.5(10) . . . . ?
C96A C91A SI9 O20 -41.3(12) . . . . ?
C92A C91A SI9 O20 -176.3(9) . . . . ?
SI9 O23 SI10 O22 59.2(5) . . . . ?
SI9 O23 SI10 O24 -60.8(5) . . . . ?
SI9 O23 SI10 C101 -179.8(4) . . . . ?
SI11 O22 SI10 O23 -34.8(4) . . . . ?
SI11 O22 SI10 O24 84.0(4) . . . . ?
SI11 O22 SI10 C101 -156.9(3) . . . . ?
SI13 O24 SI10 O23 73.3(3) . . . . ?
SI13 O24 SI10 O22 -46.2(3) . . . . ?
SI13 O24 SI10 C101 -165.9(2) . . . . ?
C106 C101 SI10 O23 55.8(3) . . . . ?
C102 C101 SI10 O23 179.1(3) . . . . ?
C106 C101 SI10 O22 176.7(3) . . . . ?
C102 C101 SI10 O22 -60.0(3) . . . . ?
C106 C101 SI10 O24 -63.1(3) . . . . ?
C102 C101 SI10 O24 60.2(3) . . . . ?
SI14 O16 SI11 O22 27.9(4) . . . . ?
SI14 O16 SI11 O21 -91.5(3) . . . . ?
SI14 O16 SI11 C111 153.1(8) . . . . ?
SI14 O16 SI11 C211 150.4(9) . . . . ?
SI10 O22 SI11 O16 -78.8(4) . . . . ?
SI10 O22 SI11 O21 41.3(4) . . . . ?
SI10 O22 SI11 C111 159.6(6) . . . . ?
SI10 O22 SI11 C211 160.9(6) . . . . ?
SI8 O21 SI11 O16 43.4(3) . . . . ?
SI8 O21 SI11 O22 -75.8(3) . . . . ?
SI8 O21 SI11 C111 160.5(7) . . . . ?
SI8 O21 SI11 C211 162.0(8) . . . . ?
C116 C111 SI11 O16 -55.8(15) . . . . ?
C112 C111 SI11 O16 162.5(11) . . . . ?
C116 C111 SI11 O22 65.8(14) . . . . ?
C112 C111 SI11 O22 -75.9(14) . . . . ?
C116 C111 SI11 O21 -174.1(12) . . . . ?
C112 C111 SI11 O21 44.2(15) . . . . ?
C216 C211 SI11 O16 -59.7(16) . . . . ?
C212 C211 SI11 O16 -177.8(12) . . . . ?
C216 C211 SI11 O22 60.5(15) . . . . ?
C212 C211 SI11 O22 -57.6(16) . . . . ?
C216 C211 SI11 O21 -179.3(13) . . . . ?
C212 C211 SI11 O21 62.6(16) . . . . ?
SI13 O18 SI12 O15 133.4(7) . . . . ?
SI13 O18 SI12 O19 13.7(7) . . . . ?
SI13 O18 SI12 C121 -103.6(7) . . . . ?
U O15 SI12 O18 -27.4(2) . . . . ?
U O15 SI12 O19 92.5(2) . . . . ?
U O15 SI12 C121 -149.1(2) . . . . ?
SI9 O19 SI12 O18 38.8(4) . . . . ?
SI9 O19 SI12 O15 -83.4(3) . . . . ?
SI9 O19 SI12 C121 156.4(3) . . . . ?
C126 C121 SI12 O18 79.1(3) . . . . ?
C122 C121 SI12 O18 -44.5(3) . . . . ?
C126 C121 SI12 O15 -157.1(3) . . . . ?
C122 C121 SI12 O15 79.4(3) . . . . ?
C126 C121 SI12 O19 -38.5(3) . . . . ?
C122 C121 SI12 O19 -162.1(3) . . . . ?
SI12 O18 SI13 O24 -4.2(7) . . . . ?
SI12 O18 SI13 O17 -121.9(7) . . . . ?
SI12 O18 SI13 C131 119.2(7) . . . . ?
SI10 O24 SI13 O18 -61.9(3) . . . . ?
SI10 O24 SI13 O17 57.2(3) . . . . ?
SI10 O24 SI13 C131 175.9(2) . . . . ?
SI14 O17 SI13 O18 17.9(3) . . . . ?
SI14 O17 SI13 O24 -100.4(2) . . . . ?
SI14 O17 SI13 C131 138.2(2) . . . . ?
C136 C131 SI13 O18 -172.2(3) . . . . ?
C132 C131 SI13 O18 64.5(3) . . . . ?
C136 C131 SI13 O24 -50.9(3) . . . . ?
C132 C131 SI13 O24 -174.2(2) . . . . ?
C136 C131 SI13 O17 67.7(3) . . . . ?
C132 C131 SI13 O17 -55.6(3) . . . . ?
U O13 SI14 O16 16.1(3) . . . . ?
U O13 SI14 O17 134.9(3) . . . . ?
U O13 SI14 C141 -104.2(3) . . . . ?
SI11 O16 SI14 O13 84.4(3) . . . . ?
SI11 O16 SI14 O17 -33.5(3) . . . . ?
SI11 O16 SI14 C141 -155.0(3) . . . . ?
SI13 O17 SI14 O13 -31.8(3) . . . . ?
SI13 O17 SI14 O16 88.4(2) . . . . ?
SI13 O17 SI14 C141 -151.6(2) . . . . ?
C142 C141 SI14 O13 -66.0(3) . . . . ?
C146 C141 SI14 O13 166.5(3) . . . . ?
C142 C141 SI14 O16 172.4(3) . . . . ?
C146 C141 SI14 O16 44.9(3) . . . . ?
C142 C141 SI14 O17 52.5(3) . . . . ?
C146 C141 SI14 O17 -75.1(3) . . . . ?

_refine_diff_density_max         0.831
_refine_diff_density_min         -1.289
_refine_diff_density_rms         0.104



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: n-hexane'
