# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1535288'
_audit_update_record             
;
2017-02-28 deposited with the CCDC.
2017-05-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C58 H123 K N O16 Si4 U), C7 H8'
_chemical_formula_sum            'C123 H254 K2 N2 O32 Si8 U2'
_chemical_formula_weight         3052.25

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'

_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'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   92.6284(8)
_cell_length_b                   24.32104(17)
_cell_length_c                   13.71515(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     30897.7(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    100.01(10)
_cell_measurement_reflns_used    26500
_cell_measurement_theta_min      3.7000
_cell_measurement_theta_max      75.8030

_exptl_crystal_description       plate
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_F_000             12768
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.202
_exptl_absorpt_coefficient_mu    7.453
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.162
_exptl_absorpt_correction_T_max  0.323
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-43 5 -6 0.1893
32 1 -7 0.1189
55 -1 -3 0.1208
46 -5 5 0.1062
29 -5 7 0.1029
-32 -2 7 0.1072
-54 1 4 0.1132
-4 -14 -4 0.1048
33 -5 7 0.1026
-3 15 2 0.0754
31 7 -6 0.1027
-39 11 2 0.1080
20 -9 -7 0.1218
32 -11 -4 0.1244
-4 -4 -9 0.1706
-1 16 -1 0.0827
-47 -10 -1 0.1569
21 13 -4 0.0926
19 14 -2 0.0846
_diffrn_ambient_temperature      100.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_detector_area_resol_mean 10.5633
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -6.00  32.00   0.50    1.00    --  -41.04  57.00 -90.00   76
  2  ω    -66.00  25.00   0.50    1.00    --  -41.04  38.00  90.00  182
  3  ω    -60.00  33.00   0.50    1.00    --  -41.04  38.00-180.00  186
  4  ω      3.00  71.00   0.50    1.00    --   41.04 -99.00 -30.00  136
  5  ω     63.00  89.00   0.50    1.00    --   41.04-125.00-180.00   52
  6  ω     87.00 113.00   0.50    4.00    --  111.85-125.00-150.00   52
  7  ω     60.00 122.00   0.50    4.00    --  111.85-125.00   0.00  124
  8  ω     62.00 104.00   0.50    4.00    --  111.85 -94.00 150.00   84
  9  ω     46.00 126.00   0.50    4.00    --  111.85 -45.00 120.00  160
 10  ω     42.00 123.00   0.50    4.00    --  111.85 -45.00  30.00  162
 11  ω    121.00 170.00   0.50    4.00    --  111.85  45.00-150.00   98
 12  ω     96.00 176.00   0.50    4.00    --  111.85  30.00-180.00  160
 13  ω     94.00 175.00   0.50    4.00    --  111.85 125.00  30.00  162
 14  ω     99.00 172.00   0.50    4.00    --  111.85 125.00 120.00  146
 15  ω     98.00 168.00   0.50    4.00    --  111.85  77.00  90.00  140
 16  ω     30.00 109.00   0.50    4.00    --  111.85 -94.00  60.00  158
 17  ω    -59.00 -16.00   0.50    1.00    --  -41.04  57.00 -90.00   86
;
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            48571
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_limit_h_min       -116
_diffrn_reflns_limit_h_max       112
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         3.731
_diffrn_reflns_theta_max         76.194
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.785
_diffrn_reflns_point_group_measured_fraction_full 0.808
_reflns_number_total             12702
_reflns_number_gt                12528
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.517
_reflns_Friedel_fraction_max     0.559
_reflns_Friedel_fraction_full    0.597

_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       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'CIFTAB (Sheldrick, 2016)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0457P)²+20.6727P] 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_abs_structure_details 
;
 Flack x determined using 4170 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.028(3)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         12702
_refine_ls_number_parameters     818
_refine_ls_number_restraints     93
_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0252
_refine_ls_wR_factor_ref         0.0642
_refine_ls_wR_factor_gt          0.0639
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.56245(2) 0.77361(2) 0.36925(2) 0.01654(5) Uani 1 1 d . . . . .
K1 K 0.56383(2) 0.63412(4) 0.45491(7) 0.02183(18) Uani 1 1 d . . . . .
Si1 Si 0.53945(2) 0.71299(5) 0.57668(9) 0.0187(2) Uani 1 1 d . . . . .
Si2 Si 0.59496(2) 0.71505(5) 0.50032(9) 0.0219(2) Uani 1 1 d . . . . .
Si3 Si 0.55753(2) 0.64791(5) 0.20983(9) 0.0198(2) Uani 1 1 d . . . . .
Si4 Si 0.58487(2) 0.86313(5) 0.20695(9) 0.0216(2) Uani 1 1 d . . . . .
O1 O 0.54958(3) 0.73499(13) 0.4897(3) 0.0220(6) Uani 1 1 d . . . . .
O2 O 0.54575(3) 0.65073(12) 0.5998(2) 0.0214(6) Uani 1 1 d . . . . .
O3 O 0.54060(3) 0.74538(15) 0.6789(3) 0.0253(7) Uani 1 1 d . . . . .
O4 O 0.52230(3) 0.71013(14) 0.5498(3) 0.0242(6) Uani 1 1 d . . . . .
O21 O 0.58083(3) 0.74190(14) 0.4503(3) 0.0226(6) Uani 1 1 d . . . . .
O22 O 0.59019(3) 0.65024(14) 0.5195(3) 0.0256(7) Uani 1 1 d . . . . .
O23 O 0.59994(3) 0.74562(15) 0.6002(3) 0.0279(7) Uani 1 1 d . . . . .
O24 O 0.60918(3) 0.71188(16) 0.4320(3) 0.0279(7) Uani 1 1 d . . . . .
O41 O 0.55920(3) 0.69785(12) 0.2858(2) 0.0213(6) Uani 1 1 d . . . . .
O42 O 0.56265(3) 0.59277(14) 0.2704(3) 0.0254(7) Uani 1 1 d . . . . .
O43 O 0.54095(3) 0.63601(14) 0.1782(2) 0.0244(6) Uani 1 1 d . . . . .
O44 O 0.56686(3) 0.65654(14) 0.1110(3) 0.0276(6) Uani 1 1 d . . . . .
O61 O 0.57748(3) 0.81697(13) 0.2736(2) 0.0218(6) Uani 1 1 d . . . . .
O62 O 0.57932(3) 0.86299(13) 0.0948(2) 0.0248(6) Uani 1 1 d . . . . .
O63 O 0.60226(3) 0.85135(15) 0.1998(3) 0.0286(7) Uani 1 1 d . . . . .
O64 O 0.58192(3) 0.92541(14) 0.2492(3) 0.0254(7) Uani 1 1 d . . . . .
N1 N 0.54761(4) 0.83030(15) 0.3574(3) 0.0238(7) Uani 1 1 d . . . . .
C1 C 0.54308(5) 0.61424(19) 0.6813(4) 0.0253(9) Uani 1 1 d . . . . .
C2 C 0.54628(5) 0.5566(2) 0.6424(4) 0.0307(10) Uani 1 1 d . . . . .
H2A H 0.556179 0.555321 0.617226 0.046 Uiso 1 1 calc R U . . .
H2B H 0.539503 0.547787 0.589803 0.046 Uiso 1 1 calc R U . . .
H2C H 0.545215 0.529747 0.695174 0.046 Uiso 1 1 calc R U . . .
C3 C 0.55353(5) 0.6284(2) 0.7632(4) 0.0308(10) Uani 1 1 d . . . . .
H3A H 0.551580 0.665744 0.786506 0.046 Uiso 1 1 calc R U . . .
H3B H 0.563457 0.626219 0.738879 0.046 Uiso 1 1 calc R U . . .
H3C H 0.552265 0.602281 0.816982 0.046 Uiso 1 1 calc R U . . .
C4 C 0.52741(5) 0.6177(2) 0.7159(4) 0.0301(10) Uani 1 1 d . . . . .
H4A H 0.525256 0.655405 0.736411 0.045 Uiso 1 1 calc R U . . .
H4B H 0.525970 0.592611 0.770942 0.045 Uiso 1 1 calc R U . . .
H4C H 0.520949 0.607270 0.662363 0.045 Uiso 1 1 calc R U . . .
C5 C 0.53501(5) 0.7919(2) 0.7296(4) 0.0260(9) Uani 1 1 d . . . . .
C6 C 0.53515(7) 0.7771(2) 0.8375(4) 0.0373(12) Uani 1 1 d . . . . .
H6A H 0.545019 0.768027 0.857514 0.056 Uiso 1 1 calc R U . . .
H6B H 0.528850 0.745373 0.848727 0.056 Uiso 1 1 calc R U . . .
H6C H 0.531663 0.808485 0.875722 0.056 Uiso 1 1 calc R U . . .
C7 C 0.51962(5) 0.8052(2) 0.6969(4) 0.0303(10) Uani 1 1 d . . . . .
H7A H 0.513433 0.773064 0.707358 0.045 Uiso 1 1 calc R U . . .
H7B H 0.519651 0.814748 0.627435 0.045 Uiso 1 1 calc R U . . .
H7C H 0.515925 0.836316 0.734761 0.045 Uiso 1 1 calc R U . . .
C8 C 0.54516(6) 0.8405(2) 0.7103(5) 0.0378(12) Uani 1 1 d . . . . .
H8A H 0.554899 0.831293 0.732883 0.057 Uiso 1 1 calc R U . . .
H8B H 0.541660 0.872972 0.745468 0.057 Uiso 1 1 calc R U . . .
H8C H 0.545399 0.848360 0.640241 0.057 Uiso 1 1 calc R U . . .
C9 C 0.51441(5) 0.68568(19) 0.4702(4) 0.0267(9) Uani 1 1 d . . . . .
C10 C 0.49998(5) 0.6681(2) 0.5138(5) 0.0408(13) Uani 1 1 d . . . . .
H10A H 0.501610 0.639540 0.563015 0.061 Uiso 1 1 calc R U . . .
H10B H 0.493764 0.653480 0.462042 0.061 Uiso 1 1 calc R U . . .
H10C H 0.495291 0.699852 0.544180 0.061 Uiso 1 1 calc R U . . .
C11 C 0.51222(7) 0.7291(2) 0.3925(5) 0.0375(13) Uani 1 1 d . . . . .
H11A H 0.521627 0.740774 0.367127 0.056 Uiso 1 1 calc R U . . .
H11B H 0.507214 0.760796 0.420782 0.056 Uiso 1 1 calc R U . . .
H11C H 0.506417 0.713802 0.339285 0.056 Uiso 1 1 calc R U . . .
C12 C 0.52225(6) 0.6365(2) 0.4268(4) 0.0331(11) Uani 1 1 d . . . . .
H12A H 0.524390 0.609841 0.478488 0.050 Uiso 1 1 calc R U . . .
H12B H 0.531285 0.648719 0.396673 0.050 Uiso 1 1 calc R U . . .
H12C H 0.516122 0.619115 0.377360 0.050 Uiso 1 1 calc R U . . .
C21 C 0.59881(5) 0.6026(2) 0.5410(4) 0.0334(11) Uani 1 1 d . . . . .
C22 C 0.60610(6) 0.5827(2) 0.4486(5) 0.0441(14) Uani 1 1 d . . . . .
H22A H 0.612801 0.610934 0.425111 0.066 Uiso 1 1 calc R U . . .
H22B H 0.598781 0.575514 0.398587 0.066 Uiso 1 1 calc R U . . .
H22C H 0.611440 0.548780 0.462291 0.066 Uiso 1 1 calc R U . . .
C23 C 0.58823(6) 0.5593(3) 0.5779(5) 0.0438(14) Uani 1 1 d . . . . .
H23A H 0.582013 0.547316 0.524157 0.066 Uiso 1 1 calc R U . . .
H23B H 0.582267 0.575146 0.629876 0.066 Uiso 1 1 calc R U . . .
H23C H 0.593599 0.527761 0.603467 0.066 Uiso 1 1 calc R U . . .
C24 C 0.60986(7) 0.6156(3) 0.6200(6) 0.0544(17) Uani 1 1 d . . . . .
H24A H 0.604841 0.626985 0.679551 0.082 Uiso 1 1 calc R U . . .
H24B H 0.616179 0.645341 0.597751 0.082 Uiso 1 1 calc R U . . .
H24C H 0.615652 0.582729 0.633455 0.082 Uiso 1 1 calc R U . . .
C25 C 0.59212(5) 0.7698(2) 0.6805(4) 0.0289(10) Uani 1 1 d . . . . .
C26 C 0.57939(6) 0.7339(2) 0.7087(5) 0.0343(11) Uani 1 1 d . . . . .
H26A H 0.582822 0.696744 0.724127 0.051 Uiso 1 1 calc R U . . .
H26B H 0.572557 0.732096 0.654278 0.051 Uiso 1 1 calc R U . . .
H26C H 0.574584 0.749559 0.765941 0.051 Uiso 1 1 calc R U . . .
C27 C 0.60300(6) 0.7730(3) 0.7647(5) 0.0479(16) Uani 1 1 d . . . . .
H27A H 0.606763 0.736158 0.778600 0.072 Uiso 1 1 calc R U . . .
H27B H 0.598201 0.787570 0.822865 0.072 Uiso 1 1 calc R U . . .
H27C H 0.610987 0.797309 0.746312 0.072 Uiso 1 1 calc R U . . .
C28 C 0.58714(7) 0.8270(2) 0.6504(5) 0.0414(13) Uani 1 1 d . . . . .
H28A H 0.580088 0.823970 0.597367 0.062 Uiso 1 1 calc R U . . .
H28B H 0.595460 0.848516 0.628081 0.062 Uiso 1 1 calc R U . . .
H28C H 0.582662 0.845448 0.706282 0.062 Uiso 1 1 calc R U . . .
C29 C 0.62173(5) 0.7465(2) 0.4221(4) 0.0308(10) Uani 1 1 d . . . . .
C30 C 0.63218(6) 0.7343(3) 0.5050(5) 0.0454(15) Uani 1 1 d . . . . .
H30A H 0.634997 0.695479 0.502641 0.068 Uiso 1 1 calc R U . . .
H30B H 0.627488 0.742110 0.567490 0.068 Uiso 1 1 calc R U . . .
H30C H 0.640784 0.757425 0.498111 0.068 Uiso 1 1 calc R U . . .
C31 C 0.61733(6) 0.8064(3) 0.4197(5) 0.0397(13) Uani 1 1 d . . . . .
H31A H 0.613155 0.816713 0.482729 0.060 Uiso 1 1 calc R U . . .
H31B H 0.610147 0.811998 0.368132 0.060 Uiso 1 1 calc R U . . .
H31C H 0.625821 0.829240 0.406541 0.060 Uiso 1 1 calc R U . . .
C32 C 0.62841(6) 0.7290(3) 0.3249(5) 0.0401(13) Uani 1 1 d . . . . .
H32A H 0.630858 0.689799 0.327543 0.060 Uiso 1 1 calc R U . . .
H32B H 0.637168 0.750489 0.312818 0.060 Uiso 1 1 calc R U . . .
H32C H 0.621463 0.735369 0.272235 0.060 Uiso 1 1 calc R U . . .
C41 C 0.55951(5) 0.5350(2) 0.2555(4) 0.0282(10) Uani 1 1 d . . . . .
C42 C 0.57283(7) 0.5038(3) 0.2890(6) 0.0466(15) Uani 1 1 d . . . . .
H42A H 0.581292 0.517047 0.253178 0.070 Uiso 1 1 calc R U . . .
H42B H 0.571498 0.464475 0.276605 0.070 Uiso 1 1 calc R U . . .
H42C H 0.574271 0.509840 0.359023 0.070 Uiso 1 1 calc R U . . .
C43 C 0.54668(8) 0.5206(2) 0.3200(6) 0.0490(17) Uani 1 1 d . . . . .
H43A H 0.549283 0.526305 0.388551 0.074 Uiso 1 1 calc R U . . .
H43B H 0.544028 0.482044 0.309845 0.074 Uiso 1 1 calc R U . . .
H43C H 0.538481 0.544248 0.303230 0.074 Uiso 1 1 calc R U . . .
C44 C 0.55622(7) 0.5216(2) 0.1492(5) 0.0392(13) Uani 1 1 d . . . . .
H44A H 0.547380 0.540693 0.129182 0.059 Uiso 1 1 calc R U . . .
H44B H 0.554875 0.481846 0.141954 0.059 Uiso 1 1 calc R U . . .
H44C H 0.564271 0.533654 0.108066 0.059 Uiso 1 1 calc R U . . .
C45 C 0.53141(5) 0.6586(2) 0.1060(4) 0.0278(9) Uani 1 1 d . . . . .
C46 C 0.51652(6) 0.6358(4) 0.1295(6) 0.057(2) Uani 1 1 d . . . . .
H46A H 0.514099 0.644131 0.197491 0.085 Uiso 1 1 calc R U . . .
H46B H 0.516523 0.595841 0.119940 0.085 Uiso 1 1 calc R U . . .
H46C H 0.509347 0.652615 0.086321 0.085 Uiso 1 1 calc R U . . .
C47 C 0.53595(8) 0.6392(4) 0.0057(5) 0.0561(19) Uani 1 1 d . . . . .
H47A H 0.545671 0.652856 -0.008814 0.084 Uiso 1 1 calc R U . . .
H47B H 0.529158 0.653225 -0.043116 0.084 Uiso 1 1 calc R U . . .
H47C H 0.535964 0.598910 0.004055 0.084 Uiso 1 1 calc R U . . .
C48 C 0.53174(9) 0.7201(2) 0.1131(8) 0.064(2) Uani 1 1 d . . . . .
H48A H 0.528183 0.731449 0.177363 0.095 Uiso 1 1 calc R U . . .
H48B H 0.525570 0.735913 0.062294 0.095 Uiso 1 1 calc R U . . .
H48C H 0.541664 0.733129 0.104442 0.095 Uiso 1 1 calc R U . . .
C49 C 0.58222(5) 0.6628(2) 0.0924(4) 0.0306(11) Uani 1 1 d . . . . .
C50 C 0.58842(8) 0.6060(3) 0.0754(8) 0.072(3) Uani 1 1 d . . . . .
H50A H 0.583979 0.589790 0.017202 0.108 Uiso 1 1 calc R U . . .
H50B H 0.586402 0.582690 0.132043 0.108 Uiso 1 1 calc R U . . .
H50C H 0.598877 0.608723 0.065820 0.108 Uiso 1 1 calc R U . . .
C51 C 0.58356(8) 0.6978(4) 0.0031(7) 0.071(3) Uani 1 1 d . . . . .
H51A H 0.579946 0.734799 0.017121 0.107 Uiso 1 1 calc R U . . .
H51B H 0.577897 0.681506 -0.049905 0.107 Uiso 1 1 calc R U . . .
H51C H 0.593726 0.699900 -0.016400 0.107 Uiso 1 1 calc R U . . .
C52 C 0.58994(6) 0.6886(3) 0.1772(5) 0.0533(18) Uani 1 1 d . . . . .
H52A H 0.585214 0.723258 0.194468 0.080 Uiso 1 1 calc R U . . .
H52B H 0.600013 0.695685 0.159334 0.080 Uiso 1 1 calc R U . . .
H52C H 0.589635 0.663501 0.233126 0.080 Uiso 1 1 calc R U . . .
C61 C 0.56601(5) 0.8733(2) 0.0453(4) 0.0265(9) Uani 1 1 d . . . . .
C62 C 0.55492(5) 0.8311(3) 0.0798(5) 0.0389(12) Uani 1 1 d . . . . .
H62A H 0.558525 0.793915 0.066586 0.058 Uiso 1 1 calc R U . . .
H62B H 0.545807 0.836758 0.044995 0.058 Uiso 1 1 calc R U . . .
H62C H 0.553324 0.835425 0.150030 0.058 Uiso 1 1 calc R U . . .
C63 C 0.56918(6) 0.8650(2) -0.0626(4) 0.0366(11) Uani 1 1 d . . . . .
H63A H 0.576683 0.890896 -0.083230 0.055 Uiso 1 1 calc R U . . .
H63B H 0.560375 0.871457 -0.100442 0.055 Uiso 1 1 calc R U . . .
H63C H 0.572534 0.827259 -0.073458 0.055 Uiso 1 1 calc R U . . .
C64 C 0.56077(7) 0.9309(3) 0.0650(5) 0.0452(15) Uani 1 1 d . . . . .
H64A H 0.567983 0.957385 0.041944 0.068 Uiso 1 1 calc R U . . .
H64B H 0.559274 0.935815 0.135180 0.068 Uiso 1 1 calc R U . . .
H64C H 0.551636 0.937079 0.030544 0.068 Uiso 1 1 calc R U . . .
C65 C 0.61235(5) 0.8608(2) 0.1208(5) 0.0316(10) Uani 1 1 d . . . . .
C66 C 0.61104(6) 0.8128(3) 0.0501(5) 0.0426(13) Uani 1 1 d . . . . .
H66A H 0.601470 0.813310 0.019595 0.064 Uiso 1 1 calc R U . . .
H66B H 0.612325 0.778136 0.085555 0.064 Uiso 1 1 calc R U . . .
H66C H 0.618477 0.815957 -0.000414 0.064 Uiso 1 1 calc R U . . .
C67 C 0.60970(6) 0.9156(3) 0.0697(4) 0.0371(12) Uani 1 1 d . . . . .
H67A H 0.600343 0.914553 0.036471 0.056 Uiso 1 1 calc R U . . .
H67B H 0.617368 0.922146 0.021881 0.056 Uiso 1 1 calc R U . . .
H67C H 0.609698 0.945263 0.118064 0.056 Uiso 1 1 calc R U . . .
C68 C 0.62720(5) 0.8619(3) 0.1687(5) 0.0384(12) Uani 1 1 d . . . . .
H68A H 0.627534 0.891521 0.217082 0.058 Uiso 1 1 calc R U . . .
H68B H 0.634600 0.868273 0.118907 0.058 Uiso 1 1 calc R U . . .
H68C H 0.629011 0.826597 0.200934 0.058 Uiso 1 1 calc R U . . .
C69 C 0.58652(5) 0.9511(2) 0.3384(4) 0.0299(10) Uani 1 1 d . . . . .
C70 C 0.57768(6) 1.0042(2) 0.3453(4) 0.0366(12) Uani 1 1 d . . . . .
H70A H 0.579927 1.027857 0.289387 0.055 Uiso 1 1 calc R U . . .
H70B H 0.580105 1.023528 0.405812 0.055 Uiso 1 1 calc R U . . .
H70C H 0.567369 0.995279 0.344926 0.055 Uiso 1 1 calc R U . . .
C71 C 0.60256(6) 0.9654(3) 0.3313(5) 0.0422(13) Uani 1 1 d . . . . .
H71A H 0.604304 0.986699 0.271873 0.063 Uiso 1 1 calc R U . . .
H71B H 0.608250 0.931405 0.329233 0.063 Uiso 1 1 calc R U . . .
H71C H 0.605409 0.987105 0.388315 0.063 Uiso 1 1 calc R U . . .
C72 C 0.58366(6) 0.9142(3) 0.4262(4) 0.0365(12) Uani 1 1 d . . . . .
H72A H 0.589954 0.881804 0.422972 0.055 Uiso 1 1 calc R U . . .
H72B H 0.573547 0.902360 0.425786 0.055 Uiso 1 1 calc R U . . .
H72C H 0.585653 0.934560 0.486370 0.055 Uiso 1 1 calc R U . . .
C73 C 0.53619(4) 0.87091(16) 0.3599(4) 0.0213(8) Uani 1 1 d . . . . .
C74 C 0.52809(5) 0.86661(18) 0.4568(4) 0.0240(9) Uani 1 1 d . . . . .
H74A H 0.534929 0.872362 0.511258 0.029 Uiso 1 1 calc R U . . .
H74B H 0.523943 0.829265 0.463333 0.029 Uiso 1 1 calc R U . . .
C75 C 0.51585(5) 0.9096(2) 0.4630(4) 0.0265(9) Uani 1 1 d . . . . .
H75 H 0.510626 0.905742 0.526477 0.032 Uiso 1 1 calc R U . . .
C76 C 0.52248(5) 0.96715(19) 0.4555(4) 0.0258(9) Uani 1 1 d . . . . .
H76A H 0.514760 0.995241 0.459192 0.031 Uiso 1 1 calc R U . . .
H76B H 0.529203 0.973234 0.510557 0.031 Uiso 1 1 calc R U . . .
C77 C 0.53057(5) 0.97279(16) 0.3593(4) 0.0263(10) Uani 1 1 d . . . . .
H77 H 0.534914 1.010351 0.354749 0.032 Uiso 1 1 calc R U . . .
C78 C 0.54260(4) 0.92933(18) 0.3537(4) 0.0245(9) Uani 1 1 d . . . . .
H78A H 0.549488 0.934972 0.407949 0.029 Uiso 1 1 calc R U . . .
H78B H 0.547939 0.933513 0.291587 0.029 Uiso 1 1 calc R U . . .
C79 C 0.52539(5) 0.86344(18) 0.2751(3) 0.0226(9) Uani 1 1 d . . . . .
H79A H 0.530516 0.867218 0.212119 0.027 Uiso 1 1 calc R U . . .
H79B H 0.521134 0.826140 0.278016 0.027 Uiso 1 1 calc R U . . .
C80 C 0.50534(4) 0.90054(17) 0.3783(4) 0.0263(9) Uani 1 1 d . . . . .
H80A H 0.501079 0.863303 0.382880 0.032 Uiso 1 1 calc R U . . .
H80B H 0.497415 0.927760 0.381833 0.032 Uiso 1 1 calc R U . . .
C81 C 0.52004(5) 0.9642(2) 0.2745(4) 0.0284(10) Uani 1 1 d . . . . .
H81A H 0.525213 0.968105 0.211706 0.034 Uiso 1 1 calc R U . . .
H81B H 0.512332 0.992376 0.276988 0.034 Uiso 1 1 calc R U . . .
C82 C 0.51336(5) 0.9066(2) 0.2816(4) 0.0262(9) Uani 1 1 d . . . . .
H82 H 0.506431 0.901202 0.226561 0.031 Uiso 1 1 calc R U . . .
C91 C 0.49813(11) 0.5049(5) 0.4104(7) 0.082(3) Uani 0.5 1 d G U P A -1
C92 C 0.50940(13) 0.4736(6) 0.3731(9) 0.078(3) Uani 0.5 1 d DG U P A -1
H92 H 0.515765 0.454854 0.416077 0.094 Uiso 0.5 1 calc R U P A -1
C93 C 0.51137(17) 0.4697(8) 0.2729(9) 0.086(3) Uani 0.5 1 d G U P A -1
H93 H 0.519074 0.448337 0.247329 0.103 Uiso 0.5 1 calc R U P A -1
C94 C 0.5021(2) 0.4971(10) 0.2100(7) 0.086(3) Uani 0.5 1 d G U P A -1
H94 H 0.503405 0.494500 0.141457 0.103 Uiso 0.5 1 calc R U P A -1
C95 C 0.49079(18) 0.5284(9) 0.2473(8) 0.082(3) Uani 0.5 1 d G U P A -1
H95 H 0.484426 0.547178 0.204333 0.098 Uiso 0.5 1 calc R U P A -1
C96 C 0.48882(13) 0.5323(6) 0.3476(9) 0.082(3) Uani 0.5 1 d DG U P A -1
H96 H 0.481117 0.553695 0.373081 0.098 Uiso 0.5 1 calc R U P A -1
C97 C 0.49610(15) 0.5089(7) 0.5138(12) 0.077(4) Uani 0.5 1 d D U P A -1
H97A H 0.491858 0.474614 0.538232 0.115 Uiso 0.5 1 calc R U P A -1
H97B H 0.489613 0.539618 0.528358 0.115 Uiso 0.5 1 calc R U P A -1
H97C H 0.505441 0.515073 0.545506 0.115 Uiso 0.5 1 calc R U P A -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 N1 1.954(3) . ?
U1 O21 2.175(3) . ?
U1 O61 2.185(3) . ?
U1 O41 2.190(3) . ?
U1 O1 2.243(3) . ?
U1 K1 3.5926(10) . ?
K1 O22 2.626(3) . ?
K1 O2 2.631(3) . ?
K1 O42 2.725(4) . ?
K1 O41 2.822(4) . ?
K1 O1 2.827(3) . ?
K1 O21 3.058(3) . ?
K1 C23 3.355(6) . ?
K1 Si1 3.4014(15) . ?
K1 Si3 3.4281(16) . ?
K1 C21 3.532(5) . ?
K1 Si2 3.5462(15) . ?
Si1 O1 1.609(3) . ?
Si1 O3 1.612(4) . ?
Si1 O4 1.633(3) . ?
Si1 O2 1.654(3) . ?
Si2 O21 1.615(3) . ?
Si2 O24 1.618(3) . ?
Si2 O23 1.626(4) . ?
Si2 O22 1.658(4) . ?
Si3 O41 1.608(3) . ?
Si3 O44 1.621(4) . ?
Si3 O43 1.622(3) . ?
Si3 O42 1.648(4) . ?
Si4 O61 1.601(3) . ?
Si4 O62 1.622(3) . ?
Si4 O63 1.639(3) . ?
Si4 O64 1.644(4) . ?
O2 C1 1.448(6) . ?
O3 C5 1.426(6) . ?
O4 C9 1.442(6) . ?
O22 C21 1.438(6) . ?
O23 C25 1.443(6) . ?
O24 C29 1.442(6) . ?
O42 C41 1.449(6) . ?
O43 C45 1.436(6) . ?
O44 C49 1.454(5) . ?
O62 C61 1.429(6) . ?
O63 C65 1.449(6) . ?
O64 C69 1.439(6) . ?
N1 C73 1.447(5) . ?
C1 C3 1.522(7) . ?
C1 C2 1.529(6) . ?
C1 C4 1.530(6) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.523(7) . ?
C5 C7 1.529(6) . ?
C5 C8 1.534(7) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C11 1.514(7) . ?
C9 C12 1.521(7) . ?
C9 C10 1.525(7) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C21 C22 1.515(9) . ?
C21 C24 1.524(8) . ?
C21 C23 1.524(8) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.517(7) . ?
C25 C28 1.525(8) . ?
C25 C27 1.534(8) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C31 1.512(8) . ?
C29 C30 1.522(8) . ?
C29 C32 1.530(8) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C41 C42 1.519(7) . ?
C41 C43 1.523(8) . ?
C41 C44 1.525(8) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C48 1.498(7) . ?
C45 C47 1.514(8) . ?
C45 C46 1.522(7) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C51 1.496(9) . ?
C49 C52 1.502(8) . ?
C49 C50 1.514(8) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C61 C64 1.509(7) . ?
C61 C63 1.522(7) . ?
C61 C62 1.527(7) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.523(8) . ?
C65 C68 1.525(7) . ?
C65 C67 1.525(8) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C72 1.526(7) . ?
C69 C71 1.528(7) . ?
C69 C70 1.533(8) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 C74 1.530(7) . ?
C73 C78 1.542(5) . ?
C73 C79 1.544(6) . ?
C74 C75 1.545(6) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C76 1.531(6) . ?
C75 C80 1.531(7) . ?
C75 H75 1.0000 . ?
C76 C77 1.524(7) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 C81 1.532(7) . ?
C77 C78 1.537(6) . ?
C77 H77 1.0000 . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 C82 1.535(6) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 C82 1.527(7) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 C82 1.534(7) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 H82 1.0000 . ?
C91 C92 1.3900 . ?
C91 C96 1.3900 . ?
C91 C97 1.433(18) . ?
C92 C93 1.3900 . ?
C92 H92 0.9500 . ?
C93 C94 1.3900 . ?
C93 H93 0.9500 . ?
C94 C95 1.3900 . ?
C94 H94 0.9500 . ?
C95 C96 1.3900 . ?
C95 H95 0.9500 . ?
C96 H96 0.9500 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 U1 O21 147.53(16) . . ?
N1 U1 O61 93.32(14) . . ?
O21 U1 O61 88.80(12) . . ?
N1 U1 O41 116.98(15) . . ?
O21 U1 O41 94.37(12) . . ?
O61 U1 O41 100.37(12) . . ?
N1 U1 O1 89.02(14) . . ?
O21 U1 O1 83.74(12) . . ?
O61 U1 O1 169.45(12) . . ?
O41 U1 O1 87.67(12) . . ?
N1 U1 K1 135.95(11) . . ?
O21 U1 K1 57.99(9) . . ?
O61 U1 K1 129.01(8) . . ?
O41 U1 K1 51.76(9) . . ?
O1 U1 K1 51.88(8) . . ?
O22 K1 O2 108.31(11) . . ?
O22 K1 O42 113.93(10) . . ?
O2 K1 O42 137.11(10) . . ?
O22 K1 O41 109.66(10) . . ?
O2 K1 O41 116.08(9) . . ?
O42 K1 O41 55.50(10) . . ?
O22 K1 O1 104.34(10) . . ?
O2 K1 O1 56.07(9) . . ?
O42 K1 O1 117.27(11) . . ?
O41 K1 O1 65.85(9) . . ?
O22 K1 O21 53.16(9) . . ?
O2 K1 O21 102.23(10) . . ?
O42 K1 O21 108.54(10) . . ?
O41 K1 O21 65.83(9) . . ?
O1 K1 O21 60.00(8) . . ?
O22 K1 C23 44.39(13) . . ?
O2 K1 C23 97.60(14) . . ?
O42 K1 C23 107.09(14) . . ?
O41 K1 C23 144.41(13) . . ?
O1 K1 C23 134.44(15) . . ?
O21 K1 C23 97.37(13) . . ?
O22 K1 Si1 111.55(9) . . ?
O2 K1 Si1 28.31(7) . . ?
O42 K1 Si1 129.60(8) . . ?
O41 K1 Si1 89.58(7) . . ?
O1 K1 Si1 28.05(7) . . ?
O21 K1 Si1 82.44(7) . . ?
C23 K1 Si1 120.39(13) . . ?
O22 K1 Si3 118.32(9) . . ?
O2 K1 Si3 128.12(7) . . ?
O42 K1 Si3 28.21(8) . . ?
O41 K1 Si3 27.71(6) . . ?
O1 K1 Si3 90.05(8) . . ?
O21 K1 Si3 89.07(7) . . ?
C23 K1 Si3 131.35(13) . . ?
Si1 K1 Si3 108.25(4) . . ?
O22 K1 C21 21.13(12) . . ?
O2 K1 C21 111.41(12) . . ?
O42 K1 C21 105.48(12) . . ?
O41 K1 C21 122.22(12) . . ?
O1 K1 C21 124.09(12) . . ?
O21 K1 C21 73.79(11) . . ?
C23 K1 C21 25.41(14) . . ?
Si1 K1 C21 124.57(10) . . ?
Si3 K1 C21 120.33(10) . . ?
O22 K1 Si2 26.12(8) . . ?
O2 K1 Si2 107.45(8) . . ?
O42 K1 Si2 113.61(8) . . ?
O41 K1 Si2 87.88(7) . . ?
O1 K1 Si2 82.44(7) . . ?
O21 K1 Si2 27.04(6) . . ?
C23 K1 Si2 70.43(12) . . ?
Si1 K1 Si2 98.08(4) . . ?
Si3 K1 Si2 104.85(4) . . ?
C21 K1 Si2 46.85(10) . . ?
O22 K1 U1 90.15(8) . . ?
O2 K1 U1 94.55(7) . . ?
O42 K1 U1 92.49(8) . . ?
O41 K1 U1 37.55(6) . . ?
O1 K1 U1 38.63(6) . . ?
O21 K1 U1 37.09(6) . . ?
C23 K1 U1 134.46(12) . . ?
Si1 K1 U1 66.69(3) . . ?
Si3 K1 U1 65.22(3) . . ?
C21 K1 U1 110.31(10) . . ?
Si2 K1 U1 64.05(3) . . ?
O1 Si1 O3 116.36(19) . . ?
O1 Si1 O4 114.48(19) . . ?
O3 Si1 O4 106.33(18) . . ?
O1 Si1 O2 103.97(17) . . ?
O3 Si1 O2 104.90(18) . . ?
O4 Si1 O2 110.33(17) . . ?
O1 Si1 K1 55.70(12) . . ?
O3 Si1 K1 131.21(12) . . ?
O4 Si1 K1 120.77(13) . . ?
O2 Si1 K1 48.98(11) . . ?
O21 Si2 O24 115.66(19) . . ?
O21 Si2 O23 113.72(19) . . ?
O24 Si2 O23 106.21(18) . . ?
O21 Si2 O22 103.61(17) . . ?
O24 Si2 O22 105.29(19) . . ?
O23 Si2 O22 112.13(19) . . ?
O21 Si2 K1 59.41(12) . . ?
O24 Si2 K1 122.26(14) . . ?
O23 Si2 K1 129.22(13) . . ?
O41 Si3 O44 113.12(18) . . ?
O41 Si3 O43 113.55(18) . . ?
O44 Si3 O43 107.70(18) . . ?
O41 Si3 O42 105.07(18) . . ?
O44 Si3 O42 111.95(18) . . ?
O43 Si3 O42 105.22(17) . . ?
O41 Si3 K1 54.68(12) . . ?
O44 Si3 K1 137.87(13) . . ?
O43 Si3 K1 113.98(13) . . ?
O42 Si3 K1 51.43(13) . . ?
O61 Si4 O62 113.87(17) . . ?
O61 Si4 O63 109.34(18) . . ?
O62 Si4 O63 104.74(19) . . ?
O61 Si4 O64 111.96(18) . . ?
O62 Si4 O64 106.47(18) . . ?
O63 Si4 O64 110.18(18) . . ?
Si1 O1 U1 174.2(2) . . ?
Si1 O1 K1 96.25(14) . . ?
U1 O1 K1 89.48(10) . . ?
C1 O2 Si1 130.5(3) . . ?
C1 O2 K1 126.7(2) . . ?
Si1 O2 K1 102.71(14) . . ?
C5 O3 Si1 142.0(3) . . ?
C9 O4 Si1 132.9(3) . . ?
Si2 O21 U1 174.1(2) . . ?
Si2 O21 K1 93.55(14) . . ?
U1 O21 K1 84.92(10) . . ?
C21 O22 Si2 130.6(3) . . ?
C21 O22 K1 117.7(3) . . ?
Si2 O22 K1 109.66(15) . . ?
C25 O23 Si2 133.4(3) . . ?
C29 O24 Si2 133.0(3) . . ?
Si3 O41 U1 170.9(2) . . ?
Si3 O41 K1 97.61(14) . . ?
U1 O41 K1 90.69(11) . . ?
C41 O42 Si3 131.3(3) . . ?
C41 O42 K1 119.8(3) . . ?
Si3 O42 K1 100.35(16) . . ?
C45 O43 Si3 134.3(3) . . ?
C49 O44 Si3 133.1(3) . . ?
Si4 O61 U1 162.47(19) . . ?
C61 O62 Si4 136.3(3) . . ?
C65 O63 Si4 130.6(3) . . ?
C69 O64 Si4 130.6(3) . . ?
C73 N1 U1 173.5(4) . . ?
O2 C1 C3 108.8(4) . . ?
O2 C1 C2 105.0(4) . . ?
C3 C1 C2 110.0(4) . . ?
O2 C1 C4 111.5(4) . . ?
C3 C1 C4 111.3(4) . . ?
C2 C1 C4 110.0(4) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O3 C5 C6 106.5(4) . . ?
O3 C5 C7 111.3(4) . . ?
C6 C5 C7 110.1(4) . . ?
O3 C5 C8 107.7(4) . . ?
C6 C5 C8 110.1(5) . . ?
C7 C5 C8 110.9(4) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O4 C9 C11 108.3(4) . . ?
O4 C9 C12 112.3(4) . . ?
C11 C9 C12 109.7(5) . . ?
O4 C9 C10 105.3(4) . . ?
C11 C9 C10 110.7(4) . . ?
C12 C9 C10 110.5(4) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O22 C21 C22 109.5(5) . . ?
O22 C21 C24 110.6(5) . . ?
C22 C21 C24 111.2(5) . . ?
O22 C21 C23 105.5(4) . . ?
C22 C21 C23 110.1(5) . . ?
C24 C21 C23 109.8(6) . . ?
C22 C21 K1 101.5(3) . . ?
C24 C21 K1 144.0(4) . . ?
C23 C21 K1 70.8(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 K1 83.8(3) . . ?
C21 C23 H23A 109.5 . . ?
K1 C23 H23A 52.3 . . ?
C21 C23 H23B 109.5 . . ?
K1 C23 H23B 76.9 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
K1 C23 H23C 161.2 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O23 C25 C26 110.5(4) . . ?
O23 C25 C28 108.5(4) . . ?
C26 C25 C28 111.1(4) . . ?
O23 C25 C27 105.4(4) . . ?
C26 C25 C27 110.4(5) . . ?
C28 C25 C27 110.9(5) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O24 C29 C31 110.3(4) . . ?
O24 C29 C30 109.2(5) . . ?
C31 C29 C30 112.1(5) . . ?
O24 C29 C32 104.1(4) . . ?
C31 C29 C32 111.0(5) . . ?
C30 C29 C32 109.8(4) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O42 C41 C42 106.2(4) . . ?
O42 C41 C43 107.3(4) . . ?
C42 C41 C43 110.0(5) . . ?
O42 C41 C44 112.6(4) . . ?
C42 C41 C44 110.2(5) . . ?
C43 C41 C44 110.5(5) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O43 C45 C48 109.0(4) . . ?
O43 C45 C47 109.6(4) . . ?
C48 C45 C47 111.5(7) . . ?
O43 C45 C46 105.7(4) . . ?
C48 C45 C46 111.6(6) . . ?
C47 C45 C46 109.3(5) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O44 C49 C51 106.6(5) . . ?
O44 C49 C52 111.9(4) . . ?
C51 C49 C52 110.9(6) . . ?
O44 C49 C50 107.6(4) . . ?
C51 C49 C50 111.2(7) . . ?
C52 C49 C50 108.6(6) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O62 C61 C64 110.8(4) . . ?
O62 C61 C63 105.7(4) . . ?
C64 C61 C63 111.0(5) . . ?
O62 C61 C62 108.4(4) . . ?
C64 C61 C62 110.7(5) . . ?
C63 C61 C62 110.0(5) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O63 C65 C66 107.7(4) . . ?
O63 C65 C68 105.2(5) . . ?
C66 C65 C68 111.1(5) . . ?
O63 C65 C67 112.2(4) . . ?
C66 C65 C67 111.4(5) . . ?
C68 C65 C67 109.1(4) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
O64 C69 C72 111.4(4) . . ?
O64 C69 C71 109.4(4) . . ?
C72 C69 C71 110.7(5) . . ?
O64 C69 C70 105.1(4) . . ?
C72 C69 C70 110.8(5) . . ?
C71 C69 C70 109.4(5) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N1 C73 C74 109.4(4) . . ?
N1 C73 C78 110.3(3) . . ?
C74 C73 C78 107.4(4) . . ?
N1 C73 C79 112.0(4) . . ?
C74 C73 C79 109.2(3) . . ?
C78 C73 C79 108.4(4) . . ?
C73 C74 C75 111.2(4) . . ?
C73 C74 H74A 109.4 . . ?
C75 C74 H74A 109.4 . . ?
C73 C74 H74B 109.4 . . ?
C75 C74 H74B 109.4 . . ?
H74A C74 H74B 108.0 . . ?
C76 C75 C80 109.6(4) . . ?
C76 C75 C74 108.7(4) . . ?
C80 C75 C74 109.0(4) . . ?
C76 C75 H75 109.8 . . ?
C80 C75 H75 109.8 . . ?
C74 C75 H75 109.8 . . ?
C77 C76 C75 109.7(4) . . ?
C77 C76 H76A 109.7 . . ?
C75 C76 H76A 109.7 . . ?
C77 C76 H76B 109.7 . . ?
C75 C76 H76B 109.7 . . ?
H76A C76 H76B 108.2 . . ?
C76 C77 C81 109.4(4) . . ?
C76 C77 C78 109.7(4) . . ?
C81 C77 C78 109.3(4) . . ?
C76 C77 H77 109.5 . . ?
C81 C77 H77 109.5 . . ?
C78 C77 H77 109.5 . . ?
C77 C78 C73 110.6(3) . . ?
C77 C78 H78A 109.5 . . ?
C73 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C73 C78 H78B 109.5 . . ?
H78A C78 H78B 108.1 . . ?
C82 C79 C73 110.2(4) . . ?
C82 C79 H79A 109.6 . . ?
C73 C79 H79A 109.6 . . ?
C82 C79 H79B 109.6 . . ?
C73 C79 H79B 109.6 . . ?
H79A C79 H79B 108.1 . . ?
C82 C80 C75 109.6(3) . . ?
C82 C80 H80A 109.7 . . ?
C75 C80 H80A 109.7 . . ?
C82 C80 H80B 109.7 . . ?
C75 C80 H80B 109.7 . . ?
H80A C80 H80B 108.2 . . ?
C77 C81 C82 109.4(4) . . ?
C77 C81 H81A 109.8 . . ?
C82 C81 H81A 109.8 . . ?
C77 C81 H81B 109.8 . . ?
C82 C81 H81B 109.8 . . ?
H81A C81 H81B 108.2 . . ?
C80 C82 C81 109.9(4) . . ?
C80 C82 C79 109.7(4) . . ?
C81 C82 C79 109.2(4) . . ?
C80 C82 H82 109.3 . . ?
C81 C82 H82 109.3 . . ?
C79 C82 H82 109.3 . . ?
C92 C91 C96 120.0 . . ?
C92 C91 C97 120.00(5) . . ?
C96 C91 C97 120.00(5) . . ?
C93 C92 C91 120.0 . . ?
C93 C92 H92 120.0 . . ?
C91 C92 H92 120.0 . . ?
C92 C93 C94 120.0 . . ?
C92 C93 H93 120.0 . . ?
C94 C93 H93 120.0 . . ?
C93 C94 C95 120.0 . . ?
C93 C94 H94 120.0 . . ?
C95 C94 H94 120.0 . . ?
C96 C95 C94 120.0 . . ?
C96 C95 H95 120.0 . . ?
C94 C95 H95 120.0 . . ?
C95 C96 C91 120.0 . . ?
C95 C96 H96 120.0 . . ?
C91 C96 H96 120.0 . . ?
C91 C97 H97A 109.5 . . ?
C91 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C91 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Si1 O1 K1 123.51(16) . . . . ?
O4 Si1 O1 K1 -111.70(17) . . . . ?
O2 Si1 O1 K1 8.74(17) . . . . ?
O1 Si1 O2 C1 166.8(4) . . . . ?
O3 Si1 O2 C1 44.1(4) . . . . ?
O4 Si1 O2 C1 -70.0(4) . . . . ?
K1 Si1 O2 C1 176.3(4) . . . . ?
O1 Si1 O2 K1 -9.58(19) . . . . ?
O3 Si1 O2 K1 -132.24(15) . . . . ?
O4 Si1 O2 K1 113.63(17) . . . . ?
O1 Si1 O3 C5 85.8(5) . . . . ?
O4 Si1 O3 C5 -43.0(5) . . . . ?
O2 Si1 O3 C5 -159.9(5) . . . . ?
K1 Si1 O3 C5 152.1(4) . . . . ?
O1 Si1 O4 C9 51.9(5) . . . . ?
O3 Si1 O4 C9 -178.2(4) . . . . ?
O2 Si1 O4 C9 -65.0(4) . . . . ?
K1 Si1 O4 C9 -11.4(5) . . . . ?
O24 Si2 O21 K1 113.82(18) . . . . ?
O23 Si2 O21 K1 -122.85(16) . . . . ?
O22 Si2 O21 K1 -0.86(17) . . . . ?
O21 Si2 O22 C21 164.0(4) . . . . ?
O24 Si2 O22 C21 42.1(5) . . . . ?
O23 Si2 O22 C21 -73.0(5) . . . . ?
K1 Si2 O22 C21 162.9(5) . . . . ?
O21 Si2 O22 K1 1.1(2) . . . . ?
O24 Si2 O22 K1 -120.82(18) . . . . ?
O23 Si2 O22 K1 124.11(17) . . . . ?
O21 Si2 O23 C25 38.0(5) . . . . ?
O24 Si2 O23 C25 166.4(4) . . . . ?
O22 Si2 O23 C25 -79.1(5) . . . . ?
K1 Si2 O23 C25 -30.9(5) . . . . ?
O21 Si2 O24 C29 97.1(5) . . . . ?
O23 Si2 O24 C29 -30.1(5) . . . . ?
O22 Si2 O24 C29 -149.2(4) . . . . ?
K1 Si2 O24 C29 165.7(4) . . . . ?
O44 Si3 O41 K1 -133.29(15) . . . . ?
O43 Si3 O41 K1 103.56(16) . . . . ?
O42 Si3 O41 K1 -10.89(17) . . . . ?
O41 Si3 O42 C41 157.8(4) . . . . ?
O44 Si3 O42 C41 -79.0(4) . . . . ?
O43 Si3 O42 C41 37.7(5) . . . . ?
K1 Si3 O42 C41 146.4(5) . . . . ?
O41 Si3 O42 K1 11.37(18) . . . . ?
O44 Si3 O42 K1 134.53(16) . . . . ?
O43 Si3 O42 K1 -108.77(16) . . . . ?
O41 Si3 O43 C45 84.5(5) . . . . ?
O44 Si3 O43 C45 -41.5(5) . . . . ?
O42 Si3 O43 C45 -161.1(4) . . . . ?
K1 Si3 O43 C45 144.8(4) . . . . ?
O41 Si3 O44 C49 60.8(5) . . . . ?
O43 Si3 O44 C49 -172.8(4) . . . . ?
O42 Si3 O44 C49 -57.6(5) . . . . ?
K1 Si3 O44 C49 -1.4(5) . . . . ?
O62 Si4 O61 U1 -86.0(7) . . . . ?
O63 Si4 O61 U1 157.3(7) . . . . ?
O64 Si4 O61 U1 34.9(7) . . . . ?
O61 Si4 O62 C61 64.9(5) . . . . ?
O63 Si4 O62 C61 -175.7(4) . . . . ?
O64 Si4 O62 C61 -58.9(5) . . . . ?
O61 Si4 O63 C65 146.5(4) . . . . ?
O62 Si4 O63 C65 24.1(5) . . . . ?
O64 Si4 O63 C65 -90.0(4) . . . . ?
O61 Si4 O64 C69 65.0(4) . . . . ?
O62 Si4 O64 C69 -170.0(4) . . . . ?
O63 Si4 O64 C69 -56.9(4) . . . . ?
Si1 O2 C1 C3 -86.0(4) . . . . ?
K1 O2 C1 C3 89.6(4) . . . . ?
Si1 O2 C1 C2 156.3(3) . . . . ?
K1 O2 C1 C2 -28.1(5) . . . . ?
Si1 O2 C1 C4 37.2(6) . . . . ?
K1 O2 C1 C4 -147.3(3) . . . . ?
Si1 O3 C5 C6 149.2(5) . . . . ?
Si1 O3 C5 C7 29.2(7) . . . . ?
Si1 O3 C5 C8 -92.6(6) . . . . ?
Si1 O4 C9 C11 -93.8(5) . . . . ?
Si1 O4 C9 C12 27.5(6) . . . . ?
Si1 O4 C9 C10 147.8(4) . . . . ?
Si2 O22 C21 C22 -76.6(6) . . . . ?
K1 O22 C21 C22 85.2(5) . . . . ?
Si2 O22 C21 C24 46.2(7) . . . . ?
K1 O22 C21 C24 -152.0(4) . . . . ?
Si2 O22 C21 C23 164.8(4) . . . . ?
K1 O22 C21 C23 -33.4(6) . . . . ?
Si2 O22 C21 K1 -161.8(6) . . . . ?
O22 C21 C23 K1 22.5(4) . . . . ?
C22 C21 C23 K1 -95.6(4) . . . . ?
C24 C21 C23 K1 141.7(4) . . . . ?
Si2 O23 C25 C26 41.5(7) . . . . ?
Si2 O23 C25 C28 -80.5(6) . . . . ?
Si2 O23 C25 C27 160.8(4) . . . . ?
Si2 O24 C29 C31 -44.4(6) . . . . ?
Si2 O24 C29 C30 79.2(6) . . . . ?
Si2 O24 C29 C32 -163.6(4) . . . . ?
Si3 O42 C41 C42 147.6(4) . . . . ?
K1 O42 C41 C42 -71.2(5) . . . . ?
Si3 O42 C41 C43 -94.8(6) . . . . ?
K1 O42 C41 C43 46.4(5) . . . . ?
Si3 O42 C41 C44 27.0(6) . . . . ?
K1 O42 C41 C44 168.1(3) . . . . ?
Si3 O43 C45 C48 -49.3(7) . . . . ?
Si3 O43 C45 C47 72.9(6) . . . . ?
Si3 O43 C45 C46 -169.4(5) . . . . ?
Si3 O44 C49 C51 -150.2(6) . . . . ?
Si3 O44 C49 C52 -28.7(7) . . . . ?
Si3 O44 C49 C50 90.5(7) . . . . ?
Si4 O62 C61 C64 59.7(6) . . . . ?
Si4 O62 C61 C63 -180.0(4) . . . . ?
Si4 O62 C61 C62 -62.0(6) . . . . ?
Si4 O63 C65 C66 -81.8(5) . . . . ?
Si4 O63 C65 C68 159.7(4) . . . . ?
Si4 O63 C65 C67 41.2(6) . . . . ?
Si4 O64 C69 C72 -48.1(6) . . . . ?
Si4 O64 C69 C71 74.6(6) . . . . ?
Si4 O64 C69 C70 -168.1(3) . . . . ?
N1 C73 C74 C75 179.5(4) . . . . ?
C78 C73 C74 C75 59.8(5) . . . . ?
C79 C73 C74 C75 -57.6(5) . . . . ?
C73 C74 C75 C76 -60.6(5) . . . . ?
C73 C74 C75 C80 58.9(5) . . . . ?
C80 C75 C76 C77 -59.9(5) . . . . ?
C74 C75 C76 C77 59.2(5) . . . . ?
C75 C76 C77 C81 60.2(5) . . . . ?
C75 C76 C77 C78 -59.6(5) . . . . ?
C76 C77 C78 C73 60.1(5) . . . . ?
C81 C77 C78 C73 -59.8(5) . . . . ?
N1 C73 C78 C77 -178.4(4) . . . . ?
C74 C73 C78 C77 -59.2(5) . . . . ?
C79 C73 C78 C77 58.7(5) . . . . ?
N1 C73 C79 C82 179.0(4) . . . . ?
C74 C73 C79 C82 57.7(4) . . . . ?
C78 C73 C79 C82 -59.1(5) . . . . ?
C76 C75 C80 C82 59.1(5) . . . . ?
C74 C75 C80 C82 -59.7(5) . . . . ?
C76 C77 C81 C82 -59.9(5) . . . . ?
C78 C77 C81 C82 60.3(5) . . . . ?
C75 C80 C82 C81 -59.2(4) . . . . ?
C75 C80 C82 C79 60.9(5) . . . . ?
C77 C81 C82 C80 59.5(5) . . . . ?
C77 C81 C82 C79 -60.8(5) . . . . ?
C73 C79 C82 C80 -59.8(5) . . . . ?
C73 C79 C82 C81 60.7(5) . . . . ?
C96 C91 C92 C93 0.0 . . . . ?
C97 C91 C92 C93 179.98(18) . . . . ?
C91 C92 C93 C94 0.0 . . . . ?
C92 C93 C94 C95 0.0 . . . . ?
C93 C94 C95 C96 0.0 . . . . ?
C94 C95 C96 C91 0.0 . . . . ?
C92 C91 C96 C95 0.0 . . . . ?
C97 C91 C96 C95 -179.98(18) . . . . ?

_refine_diff_density_max         1.108
_refine_diff_density_min         -1.151
_refine_diff_density_rms         0.080

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1535289'
_audit_update_record             
;
2017-02-28 deposited with the CCDC.
2017-05-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H108 O16 Si4 U, C18 H36 K N2 O6'
_chemical_formula_sum            'C66 H144 K N2 O22 Si4 U'
_chemical_formula_weight         1707.31

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

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

_cell_length_a                   25.92909(16)
_cell_length_b                   26.18261(18)
_cell_length_c                   26.16679(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     17764.41(19)
_cell_formula_units_Z            8
_cell_measurement_temperature    100.01(10)
_cell_measurement_reflns_used    75093
_cell_measurement_theta_min      3.7350
_cell_measurement_theta_max      75.2310

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_F_000             7176
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.398
_exptl_crystal_size_mid          0.261
_exptl_crystal_size_min          0.144
_exptl_crystal_size_rad          0.1212
_exptl_absorpt_coefficient_mu    6.590
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_correction_T_min  0.31635
_exptl_absorpt_correction_T_max  0.38803
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Spherical absorption correction using equivalent radius
and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      100.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 5.1333
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -22.00  25.00   1.00    1.50    --  -42.20  77.00 -30.00   47
  2  ω    -67.00  27.00   1.00    1.50    --  -42.20  37.00-120.00   94
  3  ω      2.00  49.00   1.00    1.50    --   42.20 -99.00 -60.00   47
  4  ω     60.00  86.00   1.00    1.50    --   42.20-125.00-150.00   26
  5  ω     40.00 119.00   1.00    6.00    --  109.26 -45.00-180.00   79
  6  ω     64.00 114.00   1.00    6.00    --  109.26-111.00 -30.00   50
  7  ω     89.00 115.00   1.00    6.00    --  109.26-111.00  90.00   26
  8  ω     92.00 118.00   1.00    6.00    --  109.26 -30.00 150.00   26
  9  ω     96.00 177.00   1.00    6.00    --  109.26  45.00  90.00   81
 10  ω    133.00 174.00   1.00    6.00    --  109.26 111.00  90.00   41
 11  ω    132.00 158.00   1.00    6.00    --  109.26 111.00 150.00   26
 12  ω     50.00  77.00   1.00    6.00    --  109.26 -30.00 150.00   27
 13  ω     38.00 138.00   1.00    6.00    --  109.26 -30.00  60.00  100
 14  ω     51.00 108.00   1.00    6.00    --  109.26 -94.00 150.00   57
 15  ω     36.00  62.00   1.00    6.00    --  109.26-111.00  90.00   26
 16  ω     34.00 128.00   1.00    6.00    --  109.26 -77.00   0.00   94
 17  ω     37.00 106.00   1.00    6.00    --  109.26 -94.00-150.00   69
 18  ω     31.00 149.00   1.00    6.00    --  109.26 -15.00 -90.00  118
 19  ω     23.00  97.00   1.00    1.50    --   42.20-125.00  60.00   74
 20  ω   -115.00 -18.00   1.00    1.50    --  -42.20 -37.00  60.00   97
;
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            134443
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.376
_diffrn_reflns_theta_max         75.505
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             36333
_reflns_number_gt                35302
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.875
_reflns_Friedel_fraction_max     0.993
_reflns_Friedel_fraction_full    1.000

_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'CIFTAB (Sheldrick, 2016)'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0157P)²+30.2146P] 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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.108(3)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         36333
_refine_ls_number_parameters     1802
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0301
_refine_ls_wR_factor_ref         0.0683
_refine_ls_wR_factor_gt          0.0677
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.00698(2) -0.01322(2) 0.99736(2) 0.01946(4) Uani 1 1 d . . . . .
Si1 Si 0.09501(5) -0.09809(5) 0.92235(5) 0.0205(3) Uani 1 1 d . . . . .
Si2 Si 0.07111(5) 0.08357(6) 1.08240(6) 0.0217(3) Uani 1 1 d . . . . .
Si3 Si -0.08202(6) -0.09408(6) 1.07774(7) 0.0287(3) Uani 1 1 d . . . . .
Si4 Si -0.07765(5) 0.07157(5) 0.91446(5) 0.0192(3) Uani 1 1 d . . . . .
O1 O 0.06806(15) -0.05439(16) 0.95426(16) 0.0292(8) Uani 1 1 d . . . . .
O2 O 0.04970(15) -0.13486(15) 0.89907(16) 0.0270(8) Uani 1 1 d . . . . .
O3 O 0.13134(15) -0.07611(15) 0.87622(15) 0.0252(8) Uani 1 1 d . . . . .
O4 O 0.13289(15) -0.13602(16) 0.95476(16) 0.0244(8) Uani 1 1 d . . . . .
O21 O 0.04928(16) 0.03861(16) 1.04816(15) 0.0305(9) Uani 1 1 d . . . . .
O22 O 0.11292(15) 0.12055(16) 1.05381(16) 0.0277(8) Uani 1 1 d . . . . .
O23 O 0.10107(15) 0.06238(15) 1.13349(15) 0.0243(8) Uani 1 1 d . . . . .
O24 O 0.02266(15) 0.12009(16) 1.09739(16) 0.0265(8) Uani 1 1 d . . . . .
O41 O -0.04183(17) -0.06540(18) 1.0429(2) 0.0408(11) Uani 1 1 d . . . . .
O42 O -0.06579(16) -0.15341(17) 1.08823(18) 0.0340(9) Uani 1 1 d . . . . .
O43 O -0.08644(18) -0.0618(2) 1.1303(2) 0.0448(12) Uani 1 1 d . . . . .
O44 O -0.14008(17) -0.09657(17) 1.05431(18) 0.0353(10) Uani 1 1 d . . . . .
O61 O -0.04042(15) 0.03404(15) 0.94486(15) 0.0267(8) Uani 1 1 d . . . . .
O62 O -0.11806(16) 0.10345(16) 0.94985(16) 0.0291(9) Uani 1 1 d . . . . .
O63 O -0.11510(15) 0.04215(15) 0.87347(15) 0.0261(8) Uani 1 1 d . . . . .
O64 O -0.04754(14) 0.11464(15) 0.88081(16) 0.0255(8) Uani 1 1 d . . . . .
C1 C 0.0514(2) -0.1832(2) 0.8734(2) 0.0296(12) Uani 1 1 d . . . . .
C2 C 0.0904(3) -0.1824(3) 0.8295(3) 0.0428(16) Uani 1 1 d . . . . .
H2A H 0.081981 -0.154490 0.805982 0.064 Uiso 1 1 calc R U . . .
H2B H 0.089048 -0.214995 0.811092 0.064 Uiso 1 1 calc R U . . .
H2C H 0.125140 -0.177272 0.843288 0.064 Uiso 1 1 calc R U . . .
C3 C 0.0639(3) -0.2257(2) 0.9107(3) 0.0397(15) Uani 1 1 d . . . . .
H3A H 0.098779 -0.220688 0.924205 0.060 Uiso 1 1 calc R U . . .
H3B H 0.061997 -0.258652 0.893077 0.060 Uiso 1 1 calc R U . . .
H3C H 0.039028 -0.225124 0.938869 0.060 Uiso 1 1 calc R U . . .
C4 C -0.0029(3) -0.1908(3) 0.8522(3) 0.0431(15) Uani 1 1 d . . . . .
H4A H -0.027394 -0.193550 0.880600 0.065 Uiso 1 1 calc R U . . .
H4B H -0.003946 -0.222129 0.831786 0.065 Uiso 1 1 calc R U . . .
H4C H -0.012173 -0.161562 0.830716 0.065 Uiso 1 1 calc R U . . .
C5 C 0.1238(2) -0.0319(2) 0.8440(2) 0.0291(12) Uani 1 1 d . . . . .
C6 C 0.0673(2) -0.0275(3) 0.8283(3) 0.0391(15) Uani 1 1 d . . . . .
H6A H 0.045967 -0.022835 0.858890 0.059 Uiso 1 1 calc R U . . .
H6B H 0.056724 -0.058718 0.810541 0.059 Uiso 1 1 calc R U . . .
H6C H 0.062945 0.001888 0.805548 0.059 Uiso 1 1 calc R U . . .
C7 C 0.1570(3) -0.0418(3) 0.7972(3) 0.0412(15) Uani 1 1 d . . . . .
H7A H 0.154319 -0.012732 0.773707 0.062 Uiso 1 1 calc R U . . .
H7B H 0.144958 -0.072827 0.779922 0.062 Uiso 1 1 calc R U . . .
H7C H 0.192959 -0.046213 0.807649 0.062 Uiso 1 1 calc R U . . .
C8 C 0.1415(2) 0.0151(3) 0.8736(3) 0.0382(14) Uani 1 1 d . . . . .
H8A H 0.178190 0.011864 0.881781 0.057 Uiso 1 1 calc R U . . .
H8B H 0.121531 0.017931 0.905263 0.057 Uiso 1 1 calc R U . . .
H8C H 0.135991 0.045693 0.852694 0.057 Uiso 1 1 calc R U . . .
C9 C 0.17554(19) -0.1254(2) 0.9880(2) 0.0240(10) Uani 1 1 d . . . . .
C10 C 0.2186(2) -0.0994(3) 0.9585(3) 0.0376(14) Uani 1 1 d . . . . .
H10A H 0.227871 -0.120272 0.928836 0.056 Uiso 1 1 calc R U . . .
H10B H 0.248761 -0.095486 0.980767 0.056 Uiso 1 1 calc R U . . .
H10C H 0.206974 -0.065710 0.947030 0.056 Uiso 1 1 calc R U . . .
C11 C 0.1932(2) -0.1779(2) 1.0069(2) 0.0318(12) Uani 1 1 d . . . . .
H11A H 0.164437 -0.195230 1.023894 0.048 Uiso 1 1 calc R U . . .
H11B H 0.221732 -0.173692 1.031139 0.048 Uiso 1 1 calc R U . . .
H11C H 0.204859 -0.198473 0.977791 0.048 Uiso 1 1 calc R U . . .
C12 C 0.1573(3) -0.0932(3) 1.0329(3) 0.0363(14) Uani 1 1 d . . . . .
H12A H 0.146038 -0.059667 1.020563 0.054 Uiso 1 1 calc R U . . .
H12B H 0.185676 -0.088821 1.057259 0.054 Uiso 1 1 calc R U . . .
H12C H 0.128404 -0.110380 1.049891 0.054 Uiso 1 1 calc R U . . .
C21 C 0.1655(2) 0.1111(3) 1.0397(2) 0.0310(13) Uani 1 1 d . . . . .
C22 C 0.1754(3) 0.1417(3) 0.9919(3) 0.0492(18) Uani 1 1 d . . . . .
H22A H 0.151684 0.130562 0.964949 0.074 Uiso 1 1 calc R U . . .
H22B H 0.211022 0.136357 0.980742 0.074 Uiso 1 1 calc R U . . .
H22C H 0.169815 0.178025 0.999039 0.074 Uiso 1 1 calc R U . . .
C23 C 0.1742(3) 0.0539(3) 1.0283(3) 0.052(2) Uani 1 1 d . . . . .
H23A H 0.164901 0.033672 1.058365 0.078 Uiso 1 1 calc R U . . .
H23B H 0.210639 0.048220 1.019967 0.078 Uiso 1 1 calc R U . . .
H23C H 0.152758 0.043637 0.999236 0.078 Uiso 1 1 calc R U . . .
C24 C 0.1990(3) 0.1274(5) 1.0828(3) 0.066(3) Uani 1 1 d . . . . .
H24A H 0.196081 0.164410 1.087502 0.099 Uiso 1 1 calc R U . . .
H24B H 0.234910 0.118533 1.075143 0.099 Uiso 1 1 calc R U . . .
H24C H 0.188154 0.109949 1.114131 0.099 Uiso 1 1 calc R U . . .
C25 C 0.0878(2) 0.0204(2) 1.1662(2) 0.0273(11) Uani 1 1 d . . . . .
C26 C 0.1050(3) -0.0289(2) 1.1411(3) 0.0379(15) Uani 1 1 d . . . . .
H26A H 0.086538 -0.033527 1.108774 0.057 Uiso 1 1 calc R U . . .
H26B H 0.097492 -0.057697 1.163890 0.057 Uiso 1 1 calc R U . . .
H26C H 0.142197 -0.027478 1.134501 0.057 Uiso 1 1 calc R U . . .
C27 C 0.1183(3) 0.0293(3) 1.2157(2) 0.0379(15) Uani 1 1 d . . . . .
H27A H 0.154999 0.032993 1.207652 0.057 Uiso 1 1 calc R U . . .
H27B H 0.113418 0.000156 1.238687 0.057 Uiso 1 1 calc R U . . .
H27C H 0.105874 0.060495 1.232421 0.057 Uiso 1 1 calc R U . . .
C28 C 0.0302(2) 0.0190(2) 1.1773(2) 0.0333(13) Uani 1 1 d . . . . .
H28A H 0.019118 0.052317 1.190465 0.050 Uiso 1 1 calc R U . . .
H28B H 0.023041 -0.007418 1.202826 0.050 Uiso 1 1 calc R U . . .
H28C H 0.011338 0.011308 1.145775 0.050 Uiso 1 1 calc R U . . .
C29 C 0.0215(2) 0.1692(2) 1.1216(2) 0.0287(12) Uani 1 1 d . . . . .
C30 C 0.0306(4) 0.2101(3) 1.0817(3) 0.050(2) Uani 1 1 d . . . . .
H30A H 0.063186 0.203272 1.063936 0.076 Uiso 1 1 calc R U . . .
H30B H 0.032418 0.243560 1.098371 0.076 Uiso 1 1 calc R U . . .
H30C H 0.002233 0.209915 1.056990 0.076 Uiso 1 1 calc R U . . .
C31 C 0.0623(3) 0.1734(3) 1.1631(3) 0.0426(16) Uani 1 1 d . . . . .
H31A H 0.057567 0.145719 1.187898 0.064 Uiso 1 1 calc R U . . .
H31B H 0.059009 0.206366 1.180426 0.064 Uiso 1 1 calc R U . . .
H31C H 0.096639 0.170658 1.147664 0.064 Uiso 1 1 calc R U . . .
C32 C -0.0312(3) 0.1738(3) 1.1458(3) 0.0511(19) Uani 1 1 d . . . . .
H32A H -0.057599 0.174756 1.119023 0.077 Uiso 1 1 calc R U . . .
H32B H -0.032859 0.205223 1.166034 0.077 Uiso 1 1 calc R U . . .
H32C H -0.037294 0.144294 1.168078 0.077 Uiso 1 1 calc R U . . .
C41 C -0.0159(2) -0.1762(2) 1.0970(3) 0.0369(14) Uani 1 1 d . . . . .
C42 C 0.0150(4) -0.1759(5) 1.0489(4) 0.095(5) Uani 1 1 d . . . . .
H42A H -0.007251 -0.184964 1.020061 0.143 Uiso 1 1 calc R U . . .
H42B H 0.043113 -0.200750 1.051688 0.143 Uiso 1 1 calc R U . . .
H42C H 0.029433 -0.141720 1.043444 0.143 Uiso 1 1 calc R U . . .
C43 C 0.0106(4) -0.1491(5) 1.1391(5) 0.105(5) Uani 1 1 d . . . . .
H43A H 0.021912 -0.115392 1.127206 0.158 Uiso 1 1 calc R U . . .
H43B H 0.040661 -0.168920 1.150153 0.158 Uiso 1 1 calc R U . . .
H43C H -0.013195 -0.144917 1.167918 0.158 Uiso 1 1 calc R U . . .
C44 C -0.0264(3) -0.2310(3) 1.1106(5) 0.076(3) Uani 1 1 d . . . . .
H44A H -0.042992 -0.232601 1.144248 0.114 Uiso 1 1 calc R U . . .
H44B H 0.006096 -0.250007 1.111522 0.114 Uiso 1 1 calc R U . . .
H44C H -0.049341 -0.246083 1.084928 0.114 Uiso 1 1 calc R U . . .
C45 C -0.1246(3) -0.0569(3) 1.1684(3) 0.0393(15) Uani 1 1 d . . . . .
C46 C -0.0984(4) -0.0385(5) 1.2163(3) 0.075(3) Uani 1 1 d . . . . .
H46A H -0.074501 -0.064813 1.228608 0.113 Uiso 1 1 calc R U . . .
H46B H -0.124388 -0.031673 1.242645 0.113 Uiso 1 1 calc R U . . .
H46C H -0.079213 -0.007108 1.208995 0.113 Uiso 1 1 calc R U . . .
C47 C -0.1489(5) -0.1100(4) 1.1785(4) 0.079(3) Uani 1 1 d . . . . .
H47A H -0.157741 -0.126163 1.145817 0.118 Uiso 1 1 calc R U . . .
H47B H -0.180214 -0.105946 1.199064 0.118 Uiso 1 1 calc R U . . .
H47C H -0.124204 -0.131528 1.196878 0.118 Uiso 1 1 calc R U . . .
C48 C -0.1659(4) -0.0202(5) 1.1509(4) 0.086(4) Uani 1 1 d . . . . .
H48A H -0.151120 0.014014 1.147153 0.129 Uiso 1 1 calc R U . . .
H48B H -0.193777 -0.019306 1.176172 0.129 Uiso 1 1 calc R U . . .
H48C H -0.179745 -0.031559 1.117890 0.129 Uiso 1 1 calc R U . . .
C49 C -0.1632(2) -0.1288(2) 1.0163(3) 0.0358(14) Uani 1 1 d . . . . .
C50 C -0.1798(3) -0.1783(3) 1.0419(3) 0.054(2) Uani 1 1 d . . . . .
H50A H -0.149291 -0.196097 1.055126 0.081 Uiso 1 1 calc R U . . .
H50B H -0.197291 -0.200136 1.016892 0.081 Uiso 1 1 calc R U . . .
H50C H -0.203331 -0.170665 1.070137 0.081 Uiso 1 1 calc R U . . .
C51 C -0.2097(3) -0.1000(3) 0.9959(4) 0.060(2) Uani 1 1 d . . . . .
H51A H -0.232370 -0.090580 1.024396 0.091 Uiso 1 1 calc R U . . .
H51B H -0.228679 -0.121770 0.971926 0.091 Uiso 1 1 calc R U . . .
H51C H -0.198154 -0.069028 0.978289 0.091 Uiso 1 1 calc R U . . .
C52 C -0.1254(3) -0.1408(4) 0.9732(3) 0.054(2) Uani 1 1 d . . . . .
H52A H -0.113874 -0.108875 0.957414 0.081 Uiso 1 1 calc R U . . .
H52B H -0.142544 -0.162089 0.947507 0.081 Uiso 1 1 calc R U . . .
H52C H -0.095626 -0.159146 0.987133 0.081 Uiso 1 1 calc R U . . .
C61 C -0.1448(2) 0.0897(2) 0.9954(2) 0.0305(12) Uani 1 1 d . . . . .
C62 C -0.1097(3) 0.0938(4) 1.0402(3) 0.057(2) Uani 1 1 d . . . . .
H62A H -0.080010 0.071108 1.035225 0.086 Uiso 1 1 calc R U . . .
H62B H -0.128244 0.083748 1.071225 0.086 Uiso 1 1 calc R U . . .
H62C H -0.097652 0.129081 1.043586 0.086 Uiso 1 1 calc R U . . .
C63 C -0.1655(3) 0.0349(3) 0.9906(3) 0.0485(17) Uani 1 1 d . . . . .
H63A H -0.188209 0.032465 0.960810 0.073 Uiso 1 1 calc R U . . .
H63B H -0.184859 0.025983 1.021533 0.073 Uiso 1 1 calc R U . . .
H63C H -0.136513 0.011154 0.986531 0.073 Uiso 1 1 calc R U . . .
C64 C -0.1903(3) 0.1265(3) 0.9995(3) 0.0448(17) Uani 1 1 d . . . . .
H64A H -0.177613 0.161706 0.999467 0.067 Uiso 1 1 calc R U . . .
H64B H -0.209060 0.119887 1.031381 0.067 Uiso 1 1 calc R U . . .
H64C H -0.213514 0.121357 0.970400 0.067 Uiso 1 1 calc R U . . .
C65 C -0.1047(2) 0.0031(2) 0.8366(2) 0.0262(11) Uani 1 1 d . . . . .
C66 C -0.1548(2) -0.0049(3) 0.8077(2) 0.0373(14) Uani 1 1 d . . . . .
H66A H -0.150155 -0.031851 0.782123 0.056 Uiso 1 1 calc R U . . .
H66B H -0.164735 0.026922 0.790678 0.056 Uiso 1 1 calc R U . . .
H66C H -0.182002 -0.015030 0.831734 0.056 Uiso 1 1 calc R U . . .
C67 C -0.0623(2) 0.0212(2) 0.8000(2) 0.0336(13) Uani 1 1 d . . . . .
H67A H -0.056621 -0.004803 0.773681 0.050 Uiso 1 1 calc R U . . .
H67B H -0.030324 0.026645 0.819191 0.050 Uiso 1 1 calc R U . . .
H67C H -0.072953 0.053252 0.783875 0.050 Uiso 1 1 calc R U . . .
C68 C -0.0874(3) -0.0457(2) 0.8625(3) 0.0402(15) Uani 1 1 d . . . . .
H68A H -0.112226 -0.055082 0.889137 0.060 Uiso 1 1 calc R U . . .
H68B H -0.053359 -0.040474 0.877995 0.060 Uiso 1 1 calc R U . . .
H68C H -0.085290 -0.073235 0.837195 0.060 Uiso 1 1 calc R U . . .
C69 C -0.0029(2) 0.1449(2) 0.8947(2) 0.0288(11) Uani 1 1 d . . . . .
C70 C 0.0453(3) 0.1119(3) 0.8906(4) 0.051(2) Uani 1 1 d . . . . .
H70A H 0.050514 0.101835 0.854936 0.076 Uiso 1 1 calc R U . . .
H70B H 0.041023 0.081220 0.911738 0.076 Uiso 1 1 calc R U . . .
H70C H 0.075240 0.131265 0.902611 0.076 Uiso 1 1 calc R U . . .
C71 C -0.0093(4) 0.1656(3) 0.9485(3) 0.059(2) Uani 1 1 d . . . . .
H71A H 0.019862 0.187928 0.956715 0.088 Uiso 1 1 calc R U . . .
H71B H -0.010336 0.137093 0.972766 0.088 Uiso 1 1 calc R U . . .
H71C H -0.041485 0.185018 0.950673 0.088 Uiso 1 1 calc R U . . .
C72 C -0.0007(3) 0.1885(2) 0.8568(3) 0.0398(14) Uani 1 1 d . . . . .
H72A H 0.029780 0.209569 0.863677 0.060 Uiso 1 1 calc R U . . .
H72B H -0.031828 0.209442 0.860001 0.060 Uiso 1 1 calc R U . . .
H72C H 0.001470 0.174713 0.821999 0.060 Uiso 1 1 calc R U . . .
U2 U 0.00496(2) -0.01440(2) 0.50664(2) 0.01682(4) Uani 1 1 d . . . . .
Si5 Si 0.09383(5) -0.08685(5) 0.41882(5) 0.0208(3) Uani 1 1 d . . . . .
Si6 Si 0.07483(5) 0.08043(5) 0.59042(5) 0.0205(3) Uani 1 1 d . . . . .
Si7 Si -0.08615(5) -0.09433(5) 0.58298(5) 0.0203(3) Uani 1 1 d . . . . .
Si8 Si -0.08193(5) 0.06527(5) 0.42037(5) 0.0194(3) Uani 1 1 d . . . . .
O81 O 0.06454(15) -0.05604(16) 0.46216(15) 0.0275(8) Uani 1 1 d . . . . .
O82 O 0.13014(15) -0.13269(16) 0.44179(15) 0.0264(8) Uani 1 1 d . . . . .
O83 O 0.13272(14) -0.05269(14) 0.38328(15) 0.0230(8) Uani 1 1 d . . . . .
O84 O 0.05134(14) -0.10996(16) 0.37938(15) 0.0260(8) Uani 1 1 d . . . . .
O101 O 0.04551(15) 0.03494(15) 0.56303(15) 0.0260(8) Uani 1 1 d . . . . .
O102 O 0.09572(15) 0.11881(15) 0.54593(14) 0.0255(8) Uani 1 1 d . . . . .
O103 O 0.12264(15) 0.06086(15) 0.62642(15) 0.0244(8) Uani 1 1 d . . . . .
O104 O 0.03995(15) 0.11574(15) 0.62839(15) 0.0231(8) Uani 1 1 d . . . . .
O121 O -0.03975(15) -0.07130(16) 0.55102(15) 0.0267(8) Uani 1 1 d . . . . .
O122 O -0.06704(15) -0.13197(15) 0.62920(15) 0.0249(8) Uani 1 1 d . . . . .
O123 O -0.12060(15) -0.04725(16) 0.60548(15) 0.0267(8) Uani 1 1 d . . . . .
O124 O -0.12609(14) -0.12972(15) 0.54994(15) 0.0233(8) Uani 1 1 d . . . . .
O141 O -0.04716(14) 0.02930(15) 0.45484(14) 0.0243(8) Uani 1 1 d . . . . .
O142 O -0.09144(15) 0.12207(15) 0.44428(14) 0.0236(7) Uani 1 1 d . . . . .
O143 O -0.14007(14) 0.04369(15) 0.40999(15) 0.0261(8) Uani 1 1 d . . . . .
O144 O -0.05835(14) 0.07639(15) 0.36324(14) 0.0250(8) Uani 1 1 d . . . . .
C81 C 0.1220(2) -0.1662(2) 0.4845(2) 0.0309(12) Uani 1 1 d . . . . .
C82 C 0.1565(3) -0.2120(3) 0.4757(3) 0.054(2) Uani 1 1 d . . . . .
H82A H 0.145117 -0.230271 0.445021 0.081 Uiso 1 1 calc R U . . .
H82B H 0.154577 -0.234818 0.505286 0.081 Uiso 1 1 calc R U . . .
H82C H 0.192156 -0.200457 0.471056 0.081 Uiso 1 1 calc R U . . .
C83 C 0.1379(3) -0.1379(3) 0.5327(3) 0.0419(17) Uani 1 1 d . . . . .
H83A H 0.174656 -0.129568 0.530939 0.063 Uiso 1 1 calc R U . . .
H83B H 0.131420 -0.159636 0.562557 0.063 Uiso 1 1 calc R U . . .
H83C H 0.117757 -0.106383 0.535765 0.063 Uiso 1 1 calc R U . . .
C84 C 0.0653(3) -0.1826(3) 0.4873(3) 0.0443(16) Uani 1 1 d . . . . .
H84A H 0.043460 -0.152340 0.491369 0.066 Uiso 1 1 calc R U . . .
H84B H 0.060430 -0.205446 0.516546 0.066 Uiso 1 1 calc R U . . .
H84C H 0.055878 -0.200484 0.455756 0.066 Uiso 1 1 calc R U . . .
C85 C 0.17200(19) -0.0168(2) 0.3973(2) 0.0229(10) Uani 1 1 d . . . . .
C86 C 0.2004(2) -0.0040(2) 0.3480(2) 0.0335(13) Uani 1 1 d . . . . .
H86A H 0.175456 0.006848 0.322002 0.050 Uiso 1 1 calc R U . . .
H86B H 0.218830 -0.034376 0.335848 0.050 Uiso 1 1 calc R U . . .
H86C H 0.225067 0.023566 0.354312 0.050 Uiso 1 1 calc R U . . .
C87 C 0.2087(2) -0.0397(2) 0.4362(3) 0.0334(13) Uani 1 1 d . . . . .
H87A H 0.189744 -0.047545 0.467709 0.050 Uiso 1 1 calc R U . . .
H87B H 0.236255 -0.015274 0.443759 0.050 Uiso 1 1 calc R U . . .
H87C H 0.223650 -0.071171 0.422402 0.050 Uiso 1 1 calc R U . . .
C88 C 0.1466(2) 0.0316(2) 0.4185(3) 0.0320(13) Uani 1 1 d . . . . .
H88A H 0.128474 0.023372 0.450297 0.048 Uiso 1 1 calc R U . . .
H88B H 0.121979 0.044902 0.393421 0.048 Uiso 1 1 calc R U . . .
H88C H 0.173147 0.057334 0.425277 0.048 Uiso 1 1 calc R U . . .
C89 C 0.0559(2) -0.1338(2) 0.3306(2) 0.0287(12) Uani 1 1 d . . . . .
C90 C 0.0043(3) -0.1597(3) 0.3207(3) 0.0466(17) Uani 1 1 d . . . . .
H90A H -0.002707 -0.184404 0.347960 0.070 Uiso 1 1 calc R U . . .
H90B H 0.005521 -0.177422 0.287751 0.070 Uiso 1 1 calc R U . . .
H90C H -0.023089 -0.133916 0.320024 0.070 Uiso 1 1 calc R U . . .
C91 C 0.0661(3) -0.0943(2) 0.2895(2) 0.0331(13) Uani 1 1 d . . . . .
H91A H 0.039872 -0.067444 0.291268 0.050 Uiso 1 1 calc R U . . .
H91B H 0.064826 -0.110701 0.255834 0.050 Uiso 1 1 calc R U . . .
H91C H 0.100334 -0.079228 0.294701 0.050 Uiso 1 1 calc R U . . .
C92 C 0.0994(3) -0.1740(3) 0.3305(3) 0.0402(15) Uani 1 1 d . . . . .
H92A H 0.132783 -0.156979 0.334726 0.060 Uiso 1 1 calc R U . . .
H92B H 0.099016 -0.192618 0.297995 0.060 Uiso 1 1 calc R U . . .
H92C H 0.094048 -0.198087 0.358710 0.060 Uiso 1 1 calc R U . . .
C101 C 0.1194(2) 0.1680(2) 0.5476(2) 0.0296(12) Uani 1 1 d . . . . .
C102 C 0.0792(3) 0.2089(2) 0.5597(3) 0.0391(15) Uani 1 1 d . . . . .
H2D H 0.064450 0.202417 0.593595 0.059 Uiso 1 1 calc R U . . .
H2E H 0.051794 0.207926 0.533990 0.059 Uiso 1 1 calc R U . . .
H2F H 0.095650 0.242612 0.559433 0.059 Uiso 1 1 calc R U . . .
C103 C 0.1413(3) 0.1764(3) 0.4941(3) 0.0453(16) Uani 1 1 d . . . . .
H3D H 0.113730 0.172554 0.468796 0.068 Uiso 1 1 calc R U . . .
H3E H 0.168433 0.151230 0.487419 0.068 Uiso 1 1 calc R U . . .
H3F H 0.155820 0.210902 0.491785 0.068 Uiso 1 1 calc R U . . .
C104 C 0.1628(3) 0.1697(3) 0.5872(3) 0.0391(15) Uani 1 1 d . . . . .
H4D H 0.178338 0.203775 0.587501 0.059 Uiso 1 1 calc R U . . .
H4E H 0.189149 0.144291 0.578394 0.059 Uiso 1 1 calc R U . . .
H4F H 0.148730 0.161957 0.621099 0.059 Uiso 1 1 calc R U . . .
C105 C 0.1589(2) 0.0205(3) 0.6187(2) 0.0312(13) Uani 1 1 d . . . . .
C106 C 0.1767(3) 0.0186(3) 0.5632(3) 0.0467(17) Uani 1 1 d . . . . .
H6D H 0.192264 0.051365 0.553887 0.070 Uiso 1 1 calc R U . . .
H6E H 0.147036 0.011820 0.540998 0.070 Uiso 1 1 calc R U . . .
H6F H 0.202209 -0.008731 0.559124 0.070 Uiso 1 1 calc R U . . .
C107 C 0.2036(3) 0.0309(3) 0.6546(3) 0.0402(15) Uani 1 1 d . . . . .
H7D H 0.218616 0.064370 0.646779 0.060 Uiso 1 1 calc R U . . .
H7E H 0.229924 0.004390 0.650367 0.060 Uiso 1 1 calc R U . . .
H7F H 0.191186 0.030739 0.690014 0.060 Uiso 1 1 calc R U . . .
C108 C 0.1329(3) -0.0300(3) 0.6326(3) 0.0450(18) Uani 1 1 d . . . . .
H8D H 0.124592 -0.030160 0.669161 0.067 Uiso 1 1 calc R U . . .
H8E H 0.156242 -0.058375 0.624892 0.067 Uiso 1 1 calc R U . . .
H8F H 0.101055 -0.033847 0.612744 0.067 Uiso 1 1 calc R U . . .
C109 C 0.0083(2) 0.1024(2) 0.6718(2) 0.0253(10) Uani 1 1 d . . . . .
C110 C 0.0405(3) 0.0765(3) 0.7127(3) 0.0442(17) Uani 1 1 d . . . . .
H10D H 0.070622 0.097686 0.720546 0.066 Uiso 1 1 calc R U . . .
H10E H 0.051911 0.043029 0.700405 0.066 Uiso 1 1 calc R U . . .
H10F H 0.019670 0.072098 0.743693 0.066 Uiso 1 1 calc R U . . .
C111 C -0.0123(3) 0.1529(3) 0.6917(3) 0.0386(14) Uani 1 1 d . . . . .
H11D H 0.016554 0.175301 0.700606 0.058 Uiso 1 1 calc R U . . .
H11E H -0.033485 0.146742 0.722175 0.058 Uiso 1 1 calc R U . . .
H11F H -0.033441 0.169153 0.665275 0.058 Uiso 1 1 calc R U . . .
C112 C -0.0363(2) 0.0687(3) 0.6548(2) 0.0361(14) Uani 1 1 d . . . . .
H12D H -0.057337 0.059452 0.684482 0.054 Uiso 1 1 calc R U . . .
H12E H -0.022696 0.037571 0.638845 0.054 Uiso 1 1 calc R U . . .
H12F H -0.057534 0.087246 0.630013 0.054 Uiso 1 1 calc R U . . .
C121 C -0.0235(2) -0.1285(2) 0.6628(2) 0.0312(12) Uani 1 1 d . . . . .
C122 C 0.0239(3) -0.1472(3) 0.6341(3) 0.0484(18) Uani 1 1 d . . . . .
H22D H 0.019033 -0.182933 0.624092 0.073 Uiso 1 1 calc R U . . .
H22E H 0.054295 -0.144414 0.656249 0.073 Uiso 1 1 calc R U . . .
H22F H 0.029055 -0.126249 0.603480 0.073 Uiso 1 1 calc R U . . .
C123 C -0.0157(3) -0.0745(3) 0.6807(3) 0.056(2) Uani 1 1 d . . . . .
H23D H -0.006951 -0.052864 0.651376 0.084 Uiso 1 1 calc R U . . .
H23E H 0.012491 -0.073526 0.705615 0.084 Uiso 1 1 calc R U . . .
H23F H -0.047438 -0.062001 0.696623 0.084 Uiso 1 1 calc R U . . .
C124 C -0.0351(4) -0.1653(4) 0.7058(3) 0.063(2) Uani 1 1 d . . . . .
H24D H -0.063946 -0.152253 0.726121 0.094 Uiso 1 1 calc R U . . .
H24E H -0.004544 -0.168777 0.727609 0.094 Uiso 1 1 calc R U . . .
H24F H -0.044174 -0.198699 0.691528 0.094 Uiso 1 1 calc R U . . .
C125 C -0.1695(2) -0.0462(2) 0.6306(2) 0.0301(12) Uani 1 1 d . . . . .
C126 C -0.1715(3) 0.0058(3) 0.6570(3) 0.0387(14) Uani 1 1 d . . . . .
H26D H -0.141489 0.009524 0.679449 0.058 Uiso 1 1 calc R U . . .
H26E H -0.203157 0.008235 0.677317 0.058 Uiso 1 1 calc R U . . .
H26F H -0.171175 0.032903 0.631201 0.058 Uiso 1 1 calc R U . . .
C127 C -0.1742(3) -0.0887(3) 0.6696(3) 0.0425(16) Uani 1 1 d . . . . .
H27D H -0.207595 -0.086034 0.687029 0.064 Uiso 1 1 calc R U . . .
H27E H -0.146374 -0.085635 0.694780 0.064 Uiso 1 1 calc R U . . .
H27F H -0.171780 -0.121811 0.652397 0.064 Uiso 1 1 calc R U . . .
C128 C -0.2121(3) -0.0505(4) 0.5907(3) 0.051(2) Uani 1 1 d . . . . .
H28D H -0.208382 -0.023019 0.565526 0.077 Uiso 1 1 calc R U . . .
H28E H -0.245776 -0.047688 0.607456 0.077 Uiso 1 1 calc R U . . .
H28F H -0.209598 -0.083625 0.573365 0.077 Uiso 1 1 calc R U . . .
C129 C -0.1176(2) -0.1735(2) 0.5175(2) 0.0282(12) Uani 1 1 d . . . . .
C130 C -0.0910(3) -0.2161(3) 0.5467(3) 0.0423(16) Uani 1 1 d . . . . .
H30D H -0.111111 -0.224430 0.577310 0.063 Uiso 1 1 calc R U . . .
H30E H -0.056383 -0.204873 0.556902 0.063 Uiso 1 1 calc R U . . .
H30F H -0.088227 -0.246336 0.524910 0.063 Uiso 1 1 calc R U . . .
C131 C -0.1712(2) -0.1901(2) 0.5006(3) 0.0342(13) Uani 1 1 d . . . . .
H31D H -0.192010 -0.198445 0.530761 0.051 Uiso 1 1 calc R U . . .
H31E H -0.168405 -0.220255 0.478636 0.051 Uiso 1 1 calc R U . . .
H31F H -0.187692 -0.162272 0.481649 0.051 Uiso 1 1 calc R U . . .
C132 C -0.0858(2) -0.1574(3) 0.4711(2) 0.0356(14) Uani 1 1 d . . . . .
H32D H -0.080585 -0.186961 0.448653 0.053 Uiso 1 1 calc R U . . .
H32E H -0.052206 -0.144476 0.482454 0.053 Uiso 1 1 calc R U . . .
H32F H -0.104070 -0.130558 0.452366 0.053 Uiso 1 1 calc R U . . .
C141 C -0.1007(2) 0.1373(2) 0.4961(2) 0.0257(11) Uani 1 1 d . . . . .
C142 C -0.0488(2) 0.1456(3) 0.5219(3) 0.0373(14) Uani 1 1 d . . . . .
H42D H -0.054097 0.161167 0.555542 0.056 Uiso 1 1 calc R U . . .
H42E H -0.027574 0.168285 0.500779 0.056 Uiso 1 1 calc R U . . .
H42F H -0.031245 0.112699 0.525951 0.056 Uiso 1 1 calc R U . . .
C143 C -0.1328(3) 0.0974(3) 0.5248(3) 0.0367(14) Uani 1 1 d . . . . .
H43D H -0.140847 0.110106 0.559138 0.055 Uiso 1 1 calc R U . . .
H43E H -0.113204 0.065542 0.527488 0.055 Uiso 1 1 calc R U . . .
H43F H -0.164977 0.091091 0.506160 0.055 Uiso 1 1 calc R U . . .
C144 C -0.1299(2) 0.1878(2) 0.4929(3) 0.0348(13) Uani 1 1 d . . . . .
H44D H -0.161663 0.182987 0.473244 0.052 Uiso 1 1 calc R U . . .
H44E H -0.108224 0.213436 0.476078 0.052 Uiso 1 1 calc R U . . .
H44F H -0.138535 0.199483 0.527491 0.052 Uiso 1 1 calc R U . . .
C145 C -0.1576(2) -0.0079(2) 0.4008(2) 0.0318(12) Uani 1 1 d . . . . .
C146 C -0.1185(3) -0.0378(3) 0.3706(3) 0.0432(16) Uani 1 1 d . . . . .
H46D H -0.088170 -0.044422 0.391939 0.065 Uiso 1 1 calc R U . . .
H46E H -0.108154 -0.018124 0.340405 0.065 Uiso 1 1 calc R U . . .
H46F H -0.133664 -0.070318 0.359741 0.065 Uiso 1 1 calc R U . . .
C147 C -0.1690(3) -0.0321(3) 0.4523(3) 0.0395(15) Uani 1 1 d . . . . .
H47D H -0.180635 -0.067398 0.447280 0.059 Uiso 1 1 calc R U . . .
H47E H -0.196081 -0.012639 0.469729 0.059 Uiso 1 1 calc R U . . .
H47F H -0.137662 -0.032038 0.473265 0.059 Uiso 1 1 calc R U . . .
C148 C -0.2080(3) -0.0016(3) 0.3709(3) 0.055(2) Uani 1 1 d . . . . .
H48D H -0.200692 0.013768 0.337493 0.082 Uiso 1 1 calc R U . . .
H48E H -0.231552 0.020586 0.390017 0.082 Uiso 1 1 calc R U . . .
H48F H -0.224090 -0.035119 0.365954 0.082 Uiso 1 1 calc R U . . .
C149 C -0.0062(2) 0.0848(2) 0.3480(2) 0.0272(11) Uani 1 1 d . . . . .
C150 C -0.0091(3) 0.1156(3) 0.2984(2) 0.0390(14) Uani 1 1 d . . . . .
H50D H 0.025556 0.119020 0.283828 0.058 Uiso 1 1 calc R U . . .
H50E H -0.023160 0.149595 0.305602 0.058 Uiso 1 1 calc R U . . .
H50F H -0.031515 0.097928 0.273992 0.058 Uiso 1 1 calc R U . . .
C151 C 0.0180(2) 0.0324(2) 0.3373(3) 0.0360(14) Uani 1 1 d . . . . .
H51D H -0.003650 0.013589 0.313104 0.054 Uiso 1 1 calc R U . . .
H51E H 0.020774 0.013168 0.369269 0.054 Uiso 1 1 calc R U . . .
H51F H 0.052496 0.037130 0.322605 0.054 Uiso 1 1 calc R U . . .
C152 C 0.0240(2) 0.1139(3) 0.3879(3) 0.0333(14) Uani 1 1 d . . . . .
H52D H 0.059477 0.118688 0.376067 0.050 Uiso 1 1 calc R U . . .
H52E H 0.024114 0.094491 0.419957 0.050 Uiso 1 1 calc R U . . .
H52F H 0.007849 0.147237 0.393591 0.050 Uiso 1 1 calc R U . . .
K1 K -0.25877(4) -0.24517(4) 0.75837(4) 0.0225(2) Uani 1 1 d . . . . .
O145 O -0.26611(16) -0.24857(17) 0.65028(16) 0.0306(9) Uani 1 1 d . . . . .
O146 O -0.31197(17) -0.16694(17) 0.70612(17) 0.0315(9) Uani 1 1 d . . . . .
O147 O -0.33742(16) -0.28004(16) 0.82539(16) 0.0288(8) Uani 1 1 d . . . . .
O148 O -0.26920(16) -0.35103(16) 0.77975(17) 0.0314(9) Uani 1 1 d . . . . .
O149 O -0.15048(15) -0.24463(18) 0.76160(16) 0.0339(10) Uani 1 1 d . . . . .
O150 O -0.20716(16) -0.18076(16) 0.82919(17) 0.0320(9) Uani 1 1 d . . . . .
N1 N -0.1973(2) -0.3247(2) 0.6978(2) 0.0346(12) Uani 1 1 d . . . . .
N2 N -0.3197(2) -0.1687(2) 0.8183(2) 0.0304(11) Uani 1 1 d . . . . .
C161 C -0.2167(3) -0.3256(3) 0.6456(3) 0.0460(17) Uani 1 1 d . . . . .
H61D H -0.249651 -0.344673 0.644992 0.055 Uiso 1 1 calc R U . . .
H61E H -0.191803 -0.344362 0.623872 0.055 Uiso 1 1 calc R U . . .
C162 C -0.2254(3) -0.2731(3) 0.6229(2) 0.0437(17) Uani 1 1 d . . . . .
H62D H -0.193419 -0.252631 0.625516 0.052 Uiso 1 1 calc R U . . .
H62E H -0.234697 -0.276233 0.586377 0.052 Uiso 1 1 calc R U . . .
C163 C -0.2791(3) -0.2006(3) 0.6284(2) 0.0368(14) Uani 1 1 d . . . . .
H63D H -0.286494 -0.204802 0.591571 0.044 Uiso 1 1 calc R U . . .
H63E H -0.249729 -0.176663 0.632064 0.044 Uiso 1 1 calc R U . . .
C164 C -0.3251(3) -0.1796(3) 0.6548(3) 0.0404(15) Uani 1 1 d . . . . .
H64D H -0.337338 -0.148698 0.636703 0.049 Uiso 1 1 calc R U . . .
H64E H -0.353168 -0.205164 0.654603 0.049 Uiso 1 1 calc R U . . .
C165 C -0.3546(3) -0.1449(3) 0.7326(3) 0.0394(16) Uani 1 1 d . . . . .
H65D H -0.382348 -0.170595 0.736609 0.047 Uiso 1 1 calc R U . . .
H65E H -0.368593 -0.115833 0.712716 0.047 Uiso 1 1 calc R U . . .
C166 C -0.3372(3) -0.1266(3) 0.7843(3) 0.0376(14) Uani 1 1 d . . . . .
H66D H -0.308617 -0.102012 0.779791 0.045 Uiso 1 1 calc R U . . .
H66E H -0.366082 -0.108386 0.801053 0.045 Uiso 1 1 calc R U . . .
C167 C -0.3653(2) -0.1944(3) 0.8403(3) 0.0362(14) Uani 1 1 d . . . . .
H67D H -0.391293 -0.199351 0.813030 0.043 Uiso 1 1 calc R U . . .
H67E H -0.380705 -0.171973 0.866651 0.043 Uiso 1 1 calc R U . . .
C168 C -0.3529(3) -0.2455(3) 0.8640(3) 0.0361(14) Uani 1 1 d . . . . .
H68D H -0.324883 -0.241510 0.889396 0.043 Uiso 1 1 calc R U . . .
H68E H -0.383699 -0.258971 0.881871 0.043 Uiso 1 1 calc R U . . .
C169 C -0.3266(3) -0.3292(2) 0.8466(2) 0.0332(13) Uani 1 1 d . . . . .
H69D H -0.356424 -0.341260 0.866849 0.040 Uiso 1 1 calc R U . . .
H69E H -0.296270 -0.327052 0.869553 0.040 Uiso 1 1 calc R U . . .
C170 C -0.3158(2) -0.3657(2) 0.8040(3) 0.0355(14) Uani 1 1 d . . . . .
H70D H -0.312571 -0.400869 0.817645 0.043 Uiso 1 1 calc R U . . .
H70E H -0.344514 -0.365182 0.779080 0.043 Uiso 1 1 calc R U . . .
C171 C -0.2572(3) -0.3851(3) 0.7391(2) 0.0370(15) Uani 1 1 d . . . . .
H71D H -0.281281 -0.379551 0.710287 0.044 Uiso 1 1 calc R U . . .
H71E H -0.260819 -0.420832 0.750853 0.044 Uiso 1 1 calc R U . . .
C172 C -0.2028(3) -0.3754(3) 0.7220(3) 0.0412(15) Uani 1 1 d . . . . .
H72D H -0.179412 -0.377502 0.751894 0.049 Uiso 1 1 calc R U . . .
H72E H -0.192376 -0.402142 0.697378 0.049 Uiso 1 1 calc R U . . .
C173 C -0.1420(3) -0.3097(3) 0.6987(3) 0.0452(17) Uani 1 1 d . . . . .
H73D H -0.136249 -0.282871 0.672637 0.054 Uiso 1 1 calc R U . . .
H73E H -0.120850 -0.339687 0.688934 0.054 Uiso 1 1 calc R U . . .
C174 C -0.1237(2) -0.2903(3) 0.7494(3) 0.0420(14) Uani 1 1 d . . . . .
H74D H -0.130102 -0.316346 0.776119 0.050 Uiso 1 1 calc R U . . .
H74E H -0.086147 -0.283589 0.748036 0.050 Uiso 1 1 calc R U . . .
C175 C -0.1287(2) -0.2207(3) 0.8052(3) 0.0381(15) Uani 1 1 d . . . . .
H75D H -0.091544 -0.214428 0.799379 0.046 Uiso 1 1 calc R U . . .
H75E H -0.132222 -0.243488 0.835240 0.046 Uiso 1 1 calc R U . . .
C176 C -0.1557(2) -0.1710(3) 0.8154(3) 0.0388(15) Uani 1 1 d . . . . .
H76D H -0.138060 -0.152575 0.843413 0.047 Uiso 1 1 calc R U . . .
H76E H -0.154747 -0.149360 0.784459 0.047 Uiso 1 1 calc R U . . .
C177 C -0.2335(3) -0.1343(2) 0.8423(3) 0.0370(14) Uani 1 1 d . . . . .
H77D H -0.234929 -0.111389 0.812274 0.044 Uiso 1 1 calc R U . . .
H77E H -0.214790 -0.116496 0.870056 0.044 Uiso 1 1 calc R U . . .
C178 C -0.2877(3) -0.1474(3) 0.8597(3) 0.0364(14) Uani 1 1 d . . . . .
H78D H -0.285714 -0.172454 0.887945 0.044 Uiso 1 1 calc R U . . .
H78E H -0.304402 -0.116137 0.873108 0.044 Uiso 1 1 calc R U . . .
K2 K 0.24758(4) -0.25786(4) 0.74341(5) 0.0220(2) Uani 1 1 d . . . . .
O151 O 0.17916(14) -0.21172(15) 0.67369(15) 0.0258(8) Uani 1 1 d . . . . .
O152 O 0.23640(15) -0.15020(14) 0.74362(17) 0.0272(8) Uani 1 1 d . . . . .
O153 O 0.24773(15) -0.27073(16) 0.85115(15) 0.0265(8) Uani 1 1 d . . . . .
O154 O 0.17619(16) -0.32423(16) 0.79000(16) 0.0292(9) Uani 1 1 d . . . . .
O155 O 0.29293(15) -0.32624(16) 0.67195(16) 0.0289(8) Uani 1 1 d . . . . .
O156 O 0.35454(16) -0.25733(17) 0.72839(17) 0.0307(9) Uani 1 1 d . . . . .
N3 N 0.17961(18) -0.32336(19) 0.67695(19) 0.0240(10) Uani 1 1 d . . . . .
N4 N 0.31740(19) -0.19068(19) 0.81047(19) 0.0275(10) Uani 1 1 d . . . . .
C181 C 0.1534(2) -0.2918(2) 0.6383(2) 0.0299(12) Uani 1 1 d . . . . .
H81D H 0.123522 -0.310881 0.624614 0.036 Uiso 1 1 calc R U . . .
H81E H 0.177485 -0.285268 0.609671 0.036 Uiso 1 1 calc R U . . .
C182 C 0.1350(2) -0.2413(2) 0.6596(2) 0.0288(12) Uani 1 1 d . . . . .
H82D H 0.114552 -0.222903 0.633509 0.035 Uiso 1 1 calc R U . . .
H82E H 0.112849 -0.247208 0.689821 0.035 Uiso 1 1 calc R U . . .
C183 C 0.1646(2) -0.1612(2) 0.6884(2) 0.0294(12) Uani 1 1 d . . . . .
H83D H 0.142783 -0.162494 0.719384 0.035 Uiso 1 1 calc R U . . .
H83E H 0.144549 -0.144927 0.660641 0.035 Uiso 1 1 calc R U . . .
C184 C 0.2127(2) -0.1307(2) 0.6989(2) 0.0281(11) Uani 1 1 d . . . . .
H84D H 0.236685 -0.133293 0.669637 0.034 Uiso 1 1 calc R U . . .
H84E H 0.203729 -0.094266 0.703882 0.034 Uiso 1 1 calc R U . . .
C185 C 0.2811(2) -0.1220(2) 0.7561(3) 0.0304(12) Uani 1 1 d . . . . .
H85D H 0.273207 -0.084981 0.755479 0.036 Uiso 1 1 calc R U . . .
H85E H 0.308489 -0.128795 0.730650 0.036 Uiso 1 1 calc R U . . .
C186 C 0.2993(3) -0.1374(2) 0.8088(2) 0.0320(13) Uani 1 1 d . . . . .
H86D H 0.327800 -0.114507 0.819411 0.038 Uiso 1 1 calc R U . . .
H86E H 0.270704 -0.133033 0.833432 0.038 Uiso 1 1 calc R U . . .
C187 C 0.3160(2) -0.2103(3) 0.8629(2) 0.0332(13) Uani 1 1 d . . . . .
H87D H 0.328858 -0.183549 0.886444 0.040 Uiso 1 1 calc R U . . .
H87E H 0.339401 -0.240033 0.865587 0.040 Uiso 1 1 calc R U . . .
C188 C 0.2626(2) -0.2261(2) 0.8794(2) 0.0300(12) Uani 1 1 d . . . . .
H88D H 0.262393 -0.233649 0.916447 0.036 Uiso 1 1 calc R U . . .
H88E H 0.237916 -0.198055 0.872795 0.036 Uiso 1 1 calc R U . . .
C189 C 0.2013(2) -0.2918(3) 0.8709(2) 0.0332(13) Uani 1 1 d . . . . .
H89D H 0.172925 -0.266742 0.867753 0.040 Uiso 1 1 calc R U . . .
H89E H 0.205710 -0.300377 0.907476 0.040 Uiso 1 1 calc R U . . .
C190 C 0.1889(3) -0.3388(3) 0.8411(2) 0.0333(13) Uani 1 1 d . . . . .
H90D H 0.218903 -0.362176 0.840953 0.040 Uiso 1 1 calc R U . . .
H90E H 0.159379 -0.356841 0.856986 0.040 Uiso 1 1 calc R U . . .
C191 C 0.1618(2) -0.3669(2) 0.7600(2) 0.0296(13) Uani 1 1 d . . . . .
H91D H 0.135303 -0.387152 0.778235 0.035 Uiso 1 1 calc R U . . .
H91E H 0.192150 -0.389026 0.754085 0.035 Uiso 1 1 calc R U . . .
C192 C 0.1406(2) -0.3486(2) 0.7096(2) 0.0291(12) Uani 1 1 d . . . . .
H92D H 0.126017 -0.378090 0.690904 0.035 Uiso 1 1 calc R U . . .
H92E H 0.112136 -0.324240 0.716233 0.035 Uiso 1 1 calc R U . . .
C193 C 0.2112(2) -0.3628(2) 0.6514(2) 0.0308(12) Uani 1 1 d . . . . .
H93D H 0.191021 -0.378169 0.623188 0.037 Uiso 1 1 calc R U . . .
H93E H 0.219280 -0.390255 0.676205 0.037 Uiso 1 1 calc R U . . .
C194 C 0.2609(2) -0.3415(2) 0.6303(2) 0.0323(13) Uani 1 1 d . . . . .
H94D H 0.278678 -0.367767 0.609562 0.039 Uiso 1 1 calc R U . . .
H94E H 0.253497 -0.311777 0.608058 0.039 Uiso 1 1 calc R U . . .
C195 C 0.3417(2) -0.3083(2) 0.6547(3) 0.0331(13) Uani 1 1 d . . . . .
H95D H 0.337371 -0.276176 0.635236 0.040 Uiso 1 1 calc R U . . .
H95E H 0.357826 -0.333976 0.631936 0.040 Uiso 1 1 calc R U . . .
C196 C 0.3749(2) -0.2994(3) 0.7001(3) 0.0370(14) Uani 1 1 d . . . . .
H96D H 0.375610 -0.330342 0.721864 0.044 Uiso 1 1 calc R U . . .
H96E H 0.410626 -0.291774 0.689153 0.044 Uiso 1 1 calc R U . . .
C197 C 0.3850(2) -0.2459(3) 0.7721(3) 0.0332(13) Uani 1 1 d . . . . .
H97D H 0.422025 -0.247156 0.763086 0.040 Uiso 1 1 calc R U . . .
H97E H 0.378416 -0.271385 0.799252 0.040 Uiso 1 1 calc R U . . .
C198 C 0.3710(2) -0.1933(2) 0.7908(2) 0.0322(13) Uani 1 1 d . . . . .
H98D H 0.395159 -0.183325 0.818411 0.039 Uiso 1 1 calc R U . . .
H98E H 0.375054 -0.168602 0.762491 0.039 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 O21 2.193(4) . ?
U1 O41 2.211(4) . ?
U1 O61 2.220(4) . ?
U1 O1 2.223(4) . ?
Si1 O1 1.580(4) . ?
Si1 O4 1.634(4) . ?
Si1 O3 1.636(4) . ?
Si1 O2 1.636(4) . ?
Si2 O21 1.584(4) . ?
Si2 O24 1.627(4) . ?
Si2 O22 1.635(4) . ?
Si2 O23 1.643(4) . ?
Si3 O41 1.575(4) . ?
Si3 O43 1.617(5) . ?
Si3 O44 1.627(5) . ?
Si3 O42 1.633(5) . ?
Si4 O61 1.591(4) . ?
Si4 O62 1.628(4) . ?
Si4 O64 1.630(4) . ?
Si4 O63 1.639(4) . ?
O2 C1 1.434(7) . ?
O3 C5 1.446(7) . ?
O4 C9 1.433(6) . ?
O22 C21 1.433(7) . ?
O23 C25 1.434(7) . ?
O24 C29 1.433(7) . ?
O42 C41 1.444(7) . ?
O43 C45 1.410(8) . ?
O44 C49 1.437(8) . ?
O62 C61 1.425(7) . ?
O63 C65 1.432(7) . ?
O64 C69 1.449(6) . ?
C1 C3 1.515(9) . ?
C1 C4 1.524(8) . ?
C1 C2 1.531(9) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C7 1.518(9) . ?
C5 C8 1.524(9) . ?
C5 C6 1.526(8) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.517(8) . ?
C9 C12 1.523(8) . ?
C9 C11 1.533(8) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C21 C24 1.486(10) . ?
C21 C22 1.506(9) . ?
C21 C23 1.544(10) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.517(8) . ?
C25 C28 1.521(8) . ?
C25 C27 1.537(8) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C32 1.510(9) . ?
C29 C30 1.513(9) . ?
C29 C31 1.521(9) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C41 C43 1.479(12) . ?
C41 C42 1.491(11) . ?
C41 C44 1.504(9) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.507(11) . ?
C45 C48 1.511(12) . ?
C45 C47 1.550(13) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C51 1.519(10) . ?
C49 C50 1.520(9) . ?
C49 C52 1.526(11) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C61 C62 1.488(10) . ?
C61 C64 1.526(8) . ?
C61 C63 1.538(9) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C68 1.515(8) . ?
C65 C66 1.518(8) . ?
C65 C67 1.532(8) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C72 1.515(8) . ?
C69 C71 1.515(9) . ?
C69 C70 1.523(9) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
U2 O121 2.216(4) . ?
U2 O81 2.220(4) . ?
U2 O101 2.225(4) . ?
U2 O141 2.230(3) . ?
Si5 O81 1.585(4) . ?
Si5 O84 1.626(4) . ?
Si5 O83 1.637(4) . ?
Si5 O82 1.640(4) . ?
Si6 O101 1.584(4) . ?
Si6 O102 1.630(4) . ?
Si6 O104 1.631(4) . ?
Si6 O103 1.639(4) . ?
Si7 O121 1.585(4) . ?
Si7 O123 1.632(4) . ?
Si7 O124 1.637(4) . ?
Si7 O122 1.637(4) . ?
Si8 O141 1.585(4) . ?
Si8 O142 1.632(4) . ?
Si8 O143 1.633(4) . ?
Si8 O144 1.641(4) . ?
O82 C81 1.436(7) . ?
O83 C85 1.434(6) . ?
O84 C89 1.424(7) . ?
O102 C101 1.427(7) . ?
O103 C105 1.429(7) . ?
O104 C109 1.445(6) . ?
O122 C121 1.434(7) . ?
O123 C125 1.427(7) . ?
O124 C129 1.443(7) . ?
O142 C141 1.434(6) . ?
O143 C145 1.445(7) . ?
O144 C149 1.427(7) . ?
C81 C82 1.514(9) . ?
C81 C83 1.520(10) . ?
C81 C84 1.531(8) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 C87 1.517(8) . ?
C85 C86 1.523(8) . ?
C85 C88 1.530(8) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 C91 1.516(8) . ?
C89 C90 1.523(8) . ?
C89 C92 1.544(9) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C101 C103 1.526(9) . ?
C101 C102 1.528(8) . ?
C101 C104 1.531(9) . ?
C102 H2D 0.9800 . ?
C102 H2E 0.9800 . ?
C102 H2F 0.9800 . ?
C103 H3D 0.9800 . ?
C103 H3E 0.9800 . ?
C103 H3F 0.9800 . ?
C104 H4D 0.9800 . ?
C104 H4E 0.9800 . ?
C104 H4F 0.9800 . ?
C105 C107 1.519(8) . ?
C105 C106 1.523(9) . ?
C105 C108 1.529(10) . ?
C106 H6D 0.9800 . ?
C106 H6E 0.9800 . ?
C106 H6F 0.9800 . ?
C107 H7D 0.9800 . ?
C107 H7E 0.9800 . ?
C107 H7F 0.9800 . ?
C108 H8D 0.9800 . ?
C108 H8E 0.9800 . ?
C108 H8F 0.9800 . ?
C109 C110 1.516(8) . ?
C109 C111 1.519(8) . ?
C109 C112 1.521(8) . ?
C110 H10D 0.9800 . ?
C110 H10E 0.9800 . ?
C110 H10F 0.9800 . ?
C111 H11D 0.9800 . ?
C111 H11E 0.9800 . ?
C111 H11F 0.9800 . ?
C112 H12D 0.9800 . ?
C112 H12E 0.9800 . ?
C112 H12F 0.9800 . ?
C121 C123 1.502(10) . ?
C121 C124 1.510(10) . ?
C121 C122 1.523(9) . ?
C122 H22D 0.9800 . ?
C122 H22E 0.9800 . ?
C122 H22F 0.9800 . ?
C123 H23D 0.9800 . ?
C123 H23E 0.9800 . ?
C123 H23F 0.9800 . ?
C124 H24D 0.9800 . ?
C124 H24E 0.9800 . ?
C124 H24F 0.9800 . ?
C125 C127 1.516(10) . ?
C125 C128 1.525(8) . ?
C125 C126 1.528(8) . ?
C126 H26D 0.9800 . ?
C126 H26E 0.9800 . ?
C126 H26F 0.9800 . ?
C127 H27D 0.9800 . ?
C127 H27E 0.9800 . ?
C127 H27F 0.9800 . ?
C128 H28D 0.9800 . ?
C128 H28E 0.9800 . ?
C128 H28F 0.9800 . ?
C129 C130 1.518(8) . ?
C129 C131 1.522(8) . ?
C129 C132 1.528(9) . ?
C130 H30D 0.9800 . ?
C130 H30E 0.9800 . ?
C130 H30F 0.9800 . ?
C131 H31D 0.9800 . ?
C131 H31E 0.9800 . ?
C131 H31F 0.9800 . ?
C132 H32D 0.9800 . ?
C132 H32E 0.9800 . ?
C132 H32F 0.9800 . ?
C141 C142 1.522(8) . ?
C141 C144 1.526(7) . ?
C141 C143 1.532(8) . ?
C142 H42D 0.9800 . ?
C142 H42E 0.9800 . ?
C142 H42F 0.9800 . ?
C143 H43D 0.9800 . ?
C143 H43E 0.9800 . ?
C143 H43F 0.9800 . ?
C144 H44D 0.9800 . ?
C144 H44E 0.9800 . ?
C144 H44F 0.9800 . ?
C145 C146 1.506(10) . ?
C145 C147 1.521(9) . ?
C145 C148 1.532(8) . ?
C146 H46D 0.9800 . ?
C146 H46E 0.9800 . ?
C146 H46F 0.9800 . ?
C147 H47D 0.9800 . ?
C147 H47E 0.9800 . ?
C147 H47F 0.9800 . ?
C148 H48D 0.9800 . ?
C148 H48E 0.9800 . ?
C148 H48F 0.9800 . ?
C149 C152 1.509(9) . ?
C149 C150 1.530(7) . ?
C149 C151 1.535(8) . ?
C150 H50D 0.9800 . ?
C150 H50E 0.9800 . ?
C150 H50F 0.9800 . ?
C151 H51D 0.9800 . ?
C151 H51E 0.9800 . ?
C151 H51F 0.9800 . ?
C152 H52D 0.9800 . ?
C152 H52E 0.9800 . ?
C152 H52F 0.9800 . ?
K1 O149 2.809(4) . ?
K1 O146 2.823(4) . ?
K1 O145 2.836(4) . ?
K1 O147 2.840(4) . ?
K1 O148 2.840(4) . ?
K1 O150 2.841(4) . ?
K1 N2 2.994(5) . ?
K1 N1 3.064(5) . ?
O145 C163 1.421(8) . ?
O145 C162 1.428(8) . ?
O146 C164 1.424(8) . ?
O146 C165 1.428(8) . ?
O147 C168 1.414(7) . ?
O147 C169 1.430(7) . ?
O148 C170 1.418(8) . ?
O148 C171 1.421(7) . ?
O149 C175 1.418(8) . ?
O149 C174 1.420(8) . ?
O150 C176 1.404(8) . ?
O150 C177 1.437(8) . ?
N1 C161 1.456(9) . ?
N1 C172 1.478(9) . ?
N1 C173 1.486(9) . ?
N2 C178 1.474(8) . ?
N2 C167 1.478(8) . ?
N2 C166 1.486(9) . ?
C161 C162 1.514(11) . ?
C161 H61D 0.9900 . ?
C161 H61E 0.9900 . ?
C162 H62D 0.9900 . ?
C162 H62E 0.9900 . ?
C163 C164 1.483(10) . ?
C163 H63D 0.9900 . ?
C163 H63E 0.9900 . ?
C164 H64D 0.9900 . ?
C164 H64E 0.9900 . ?
C165 C166 1.504(10) . ?
C165 H65D 0.9900 . ?
C165 H65E 0.9900 . ?
C166 H66D 0.9900 . ?
C166 H66E 0.9900 . ?
C167 C168 1.510(9) . ?
C167 H67D 0.9900 . ?
C167 H67E 0.9900 . ?
C168 H68D 0.9900 . ?
C168 H68E 0.9900 . ?
C169 C170 1.495(9) . ?
C169 H69D 0.9900 . ?
C169 H69E 0.9900 . ?
C170 H70D 0.9900 . ?
C170 H70E 0.9900 . ?
C171 C172 1.502(10) . ?
C171 H71D 0.9900 . ?
C171 H71E 0.9900 . ?
C172 H72D 0.9900 . ?
C172 H72E 0.9900 . ?
C173 C174 1.499(11) . ?
C173 H73D 0.9900 . ?
C173 H73E 0.9900 . ?
C174 H74D 0.9900 . ?
C174 H74E 0.9900 . ?
C175 C176 1.502(10) . ?
C175 H75D 0.9900 . ?
C175 H75E 0.9900 . ?
C176 H76D 0.9900 . ?
C176 H76E 0.9900 . ?
C177 C178 1.515(9) . ?
C177 H77D 0.9900 . ?
C177 H77E 0.9900 . ?
C178 H78D 0.9900 . ?
C178 H78E 0.9900 . ?
K2 O156 2.801(4) . ?
K2 O154 2.817(4) . ?
K2 O151 2.817(4) . ?
K2 O152 2.834(4) . ?
K2 O153 2.839(4) . ?
K2 O155 2.843(4) . ?
K2 N3 3.012(5) . ?
K2 N4 3.074(5) . ?
O151 C183 1.427(7) . ?
O151 C182 1.431(7) . ?
O152 C185 1.412(6) . ?
O152 C184 1.416(7) . ?
O153 C189 1.421(7) . ?
O153 C188 1.435(7) . ?
O154 C191 1.415(7) . ?
O154 C190 1.430(7) . ?
O155 C195 1.422(7) . ?
O155 C194 1.428(7) . ?
O156 C197 1.421(8) . ?
O156 C196 1.428(7) . ?
N3 C181 1.471(8) . ?
N3 C193 1.479(8) . ?
N3 C192 1.480(7) . ?
N4 C187 1.466(8) . ?
N4 C186 1.473(8) . ?
N4 C198 1.484(8) . ?
C181 C182 1.511(9) . ?
C181 H81D 0.9900 . ?
C181 H81E 0.9900 . ?
C182 H82D 0.9900 . ?
C182 H82E 0.9900 . ?
C183 C184 1.506(8) . ?
C183 H83D 0.9900 . ?
C183 H83E 0.9900 . ?
C184 H84D 0.9900 . ?
C184 H84E 0.9900 . ?
C185 C186 1.513(9) . ?
C185 H85D 0.9900 . ?
C185 H85E 0.9900 . ?
C186 H86D 0.9900 . ?
C186 H86E 0.9900 . ?
C187 C188 1.507(9) . ?
C187 H87D 0.9900 . ?
C187 H87E 0.9900 . ?
C188 H88D 0.9900 . ?
C188 H88E 0.9900 . ?
C189 C190 1.492(9) . ?
C189 H89D 0.9900 . ?
C189 H89E 0.9900 . ?
C190 H90D 0.9900 . ?
C190 H90E 0.9900 . ?
C191 C192 1.507(8) . ?
C191 H91D 0.9900 . ?
C191 H91E 0.9900 . ?
C192 H92D 0.9900 . ?
C192 H92E 0.9900 . ?
C193 C194 1.509(8) . ?
C193 H93D 0.9900 . ?
C193 H93E 0.9900 . ?
C194 H94D 0.9900 . ?
C194 H94E 0.9900 . ?
C195 C196 1.487(10) . ?
C195 H95D 0.9900 . ?
C195 H95E 0.9900 . ?
C196 H96D 0.9900 . ?
C196 H96E 0.9900 . ?
C197 C198 1.506(9) . ?
C197 H97D 0.9900 . ?
C197 H97E 0.9900 . ?
C198 H98D 0.9900 . ?
C198 H98E 0.9900 . ?

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
O21 U1 O41 110.00(18) . . ?
O21 U1 O61 107.87(16) . . ?
O41 U1 O61 111.16(16) . . ?
O21 U1 O1 104.55(16) . . ?
O41 U1 O1 112.44(17) . . ?
O61 U1 O1 110.53(15) . . ?
O1 Si1 O4 115.6(2) . . ?
O1 Si1 O3 113.0(2) . . ?
O4 Si1 O3 104.5(2) . . ?
O1 Si1 O2 107.8(2) . . ?
O4 Si1 O2 105.5(2) . . ?
O3 Si1 O2 110.2(2) . . ?
O21 Si2 O24 107.3(2) . . ?
O21 Si2 O22 114.7(2) . . ?
O24 Si2 O22 105.9(2) . . ?
O21 Si2 O23 112.2(2) . . ?
O24 Si2 O23 111.5(2) . . ?
O22 Si2 O23 105.0(2) . . ?
O41 Si3 O43 106.8(3) . . ?
O41 Si3 O44 114.4(3) . . ?
O43 Si3 O44 106.0(3) . . ?
O41 Si3 O42 112.4(2) . . ?
O43 Si3 O42 111.9(3) . . ?
O44 Si3 O42 105.3(2) . . ?
O61 Si4 O62 115.0(2) . . ?
O61 Si4 O64 114.0(2) . . ?
O62 Si4 O64 105.1(2) . . ?
O61 Si4 O63 113.4(2) . . ?
O62 Si4 O63 103.4(2) . . ?
O64 Si4 O63 104.8(2) . . ?
Si1 O1 U1 159.2(3) . . ?
C1 O2 Si1 132.2(4) . . ?
C5 O3 Si1 129.4(4) . . ?
C9 O4 Si1 131.3(4) . . ?
Si2 O21 U1 168.9(3) . . ?
C21 O22 Si2 130.3(4) . . ?
C25 O23 Si2 129.1(3) . . ?
C29 O24 Si2 130.6(4) . . ?
Si3 O41 U1 170.2(3) . . ?
C41 O42 Si3 130.6(4) . . ?
C45 O43 Si3 134.3(5) . . ?
C49 O44 Si3 132.2(4) . . ?
Si4 O61 U1 171.8(3) . . ?
C61 O62 Si4 131.3(4) . . ?
C65 O63 Si4 131.7(4) . . ?
C69 O64 Si4 128.7(4) . . ?
O2 C1 C3 110.6(5) . . ?
O2 C1 C4 104.9(5) . . ?
C3 C1 C4 109.6(5) . . ?
O2 C1 C2 111.1(5) . . ?
C3 C1 C2 110.6(6) . . ?
C4 C1 C2 109.9(6) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O3 C5 C7 105.0(5) . . ?
O3 C5 C8 108.0(5) . . ?
C7 C5 C8 112.2(5) . . ?
O3 C5 C6 110.3(5) . . ?
C7 C5 C6 109.9(5) . . ?
C8 C5 C6 111.3(6) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O4 C9 C10 110.3(5) . . ?
O4 C9 C12 109.6(4) . . ?
C10 C9 C12 111.9(5) . . ?
O4 C9 C11 104.6(4) . . ?
C10 C9 C11 110.2(5) . . ?
C12 C9 C11 109.9(5) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O22 C21 C24 108.2(6) . . ?
O22 C21 C22 106.5(5) . . ?
C24 C21 C22 112.2(7) . . ?
O22 C21 C23 110.9(5) . . ?
C24 C21 C23 109.8(7) . . ?
C22 C21 C23 109.2(6) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O23 C25 C26 108.9(5) . . ?
O23 C25 C28 111.6(5) . . ?
C26 C25 C28 110.6(5) . . ?
O23 C25 C27 105.3(4) . . ?
C26 C25 C27 110.0(5) . . ?
C28 C25 C27 110.3(5) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O24 C29 C32 106.0(5) . . ?
O24 C29 C30 109.1(5) . . ?
C32 C29 C30 112.1(6) . . ?
O24 C29 C31 111.4(5) . . ?
C32 C29 C31 108.9(6) . . ?
C30 C29 C31 109.4(6) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O42 C41 C43 109.7(6) . . ?
O42 C41 C42 110.1(6) . . ?
C43 C41 C42 112.1(10) . . ?
O42 C41 C44 105.5(5) . . ?
C43 C41 C44 111.5(9) . . ?
C42 C41 C44 107.6(8) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O43 C45 C46 107.6(6) . . ?
O43 C45 C48 110.0(7) . . ?
C46 C45 C48 111.7(8) . . ?
O43 C45 C47 108.9(7) . . ?
C46 C45 C47 109.2(8) . . ?
C48 C45 C47 109.5(8) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O44 C49 C51 106.4(6) . . ?
O44 C49 C50 108.3(6) . . ?
C51 C49 C50 110.8(6) . . ?
O44 C49 C52 111.3(6) . . ?
C51 C49 C52 110.6(7) . . ?
C50 C49 C52 109.3(6) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O62 C61 C62 110.0(5) . . ?
O62 C61 C64 106.1(5) . . ?
C62 C61 C64 111.9(6) . . ?
O62 C61 C63 109.7(5) . . ?
C62 C61 C63 110.1(7) . . ?
C64 C61 C63 109.0(5) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O63 C65 C68 110.9(5) . . ?
O63 C65 C66 105.8(5) . . ?
C68 C65 C66 111.1(5) . . ?
O63 C65 C67 109.5(5) . . ?
C68 C65 C67 109.1(5) . . ?
C66 C65 C67 110.2(5) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
O64 C69 C72 106.1(5) . . ?
O64 C69 C71 109.9(5) . . ?
C72 C69 C71 110.1(6) . . ?
O64 C69 C70 109.1(5) . . ?
C72 C69 C70 110.5(5) . . ?
C71 C69 C70 111.0(7) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
O121 U2 O81 107.98(15) . . ?
O121 U2 O101 106.85(15) . . ?
O81 U2 O101 107.69(15) . . ?
O121 U2 O141 110.27(14) . . ?
O81 U2 O141 110.79(14) . . ?
O101 U2 O141 113.05(15) . . ?
O81 Si5 O84 108.6(2) . . ?
O81 Si5 O83 115.0(2) . . ?
O84 Si5 O83 105.1(2) . . ?
O81 Si5 O82 112.7(2) . . ?
O84 Si5 O82 110.4(2) . . ?
O83 Si5 O82 104.7(2) . . ?
O101 Si6 O102 107.4(2) . . ?
O101 Si6 O104 115.8(2) . . ?
O102 Si6 O104 105.7(2) . . ?
O101 Si6 O103 112.8(2) . . ?
O102 Si6 O103 110.6(2) . . ?
O104 Si6 O103 104.3(2) . . ?
O121 Si7 O123 108.6(2) . . ?
O121 Si7 O124 114.7(2) . . ?
O123 Si7 O124 105.8(2) . . ?
O121 Si7 O122 112.9(2) . . ?
O123 Si7 O122 110.7(2) . . ?
O124 Si7 O122 103.9(2) . . ?
O141 Si8 O142 114.1(2) . . ?
O141 Si8 O143 114.5(2) . . ?
O142 Si8 O143 103.9(2) . . ?
O141 Si8 O144 114.3(2) . . ?
O142 Si8 O144 104.1(2) . . ?
O143 Si8 O144 104.7(2) . . ?
Si5 O81 U2 163.4(3) . . ?
C81 O82 Si5 130.4(4) . . ?
C85 O83 Si5 130.5(3) . . ?
C89 O84 Si5 132.4(4) . . ?
Si6 O101 U2 164.4(3) . . ?
C101 O102 Si6 132.6(4) . . ?
C105 O103 Si6 130.3(4) . . ?
C109 O104 Si6 131.0(4) . . ?
Si7 O121 U2 158.4(3) . . ?
C121 O122 Si7 130.8(4) . . ?
C125 O123 Si7 131.8(4) . . ?
C129 O124 Si7 131.6(3) . . ?
Si8 O141 U2 174.4(2) . . ?
C141 O142 Si8 129.9(3) . . ?
C145 O143 Si8 129.9(4) . . ?
C149 O144 Si8 129.4(3) . . ?
O82 C81 C82 106.2(5) . . ?
O82 C81 C83 108.0(5) . . ?
C82 C81 C83 110.5(6) . . ?
O82 C81 C84 110.5(5) . . ?
C82 C81 C84 110.6(6) . . ?
C83 C81 C84 110.9(6) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C81 C84 H84A 109.5 . . ?
C81 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C81 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
O83 C85 C87 110.9(5) . . ?
O83 C85 C86 105.6(4) . . ?
C87 C85 C86 110.7(5) . . ?
O83 C85 C88 109.2(4) . . ?
C87 C85 C88 110.7(5) . . ?
C86 C85 C88 109.5(5) . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C85 C87 H87A 109.5 . . ?
C85 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C85 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C85 C88 H88A 109.5 . . ?
C85 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C85 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
O84 C89 C91 110.6(5) . . ?
O84 C89 C90 105.9(5) . . ?
C91 C89 C90 109.6(5) . . ?
O84 C89 C92 111.2(5) . . ?
C91 C89 C92 109.6(5) . . ?
C90 C89 C92 109.7(6) . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C89 C91 H91A 109.5 . . ?
C89 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C89 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C89 C92 H92A 109.5 . . ?
C89 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C89 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
O102 C101 C103 105.3(5) . . ?
O102 C101 C102 110.2(5) . . ?
C103 C101 C102 110.1(6) . . ?
O102 C101 C104 111.3(5) . . ?
C103 C101 C104 110.1(5) . . ?
C102 C101 C104 109.9(6) . . ?
C101 C102 H2D 109.5 . . ?
C101 C102 H2E 109.5 . . ?
H2D C102 H2E 109.5 . . ?
C101 C102 H2F 109.5 . . ?
H2D C102 H2F 109.5 . . ?
H2E C102 H2F 109.5 . . ?
C101 C103 H3D 109.5 . . ?
C101 C103 H3E 109.5 . . ?
H3D C103 H3E 109.5 . . ?
C101 C103 H3F 109.5 . . ?
H3D C103 H3F 109.5 . . ?
H3E C103 H3F 109.5 . . ?
C101 C104 H4D 109.5 . . ?
C101 C104 H4E 109.5 . . ?
H4D C104 H4E 109.5 . . ?
C101 C104 H4F 109.5 . . ?
H4D C104 H4F 109.5 . . ?
H4E C104 H4F 109.5 . . ?
O103 C105 C107 106.3(5) . . ?
O103 C105 C106 111.1(5) . . ?
C107 C105 C106 111.4(6) . . ?
O103 C105 C108 108.4(5) . . ?
C107 C105 C108 110.1(6) . . ?
C106 C105 C108 109.4(6) . . ?
C105 C106 H6D 109.5 . . ?
C105 C106 H6E 109.5 . . ?
H6D C106 H6E 109.5 . . ?
C105 C106 H6F 109.5 . . ?
H6D C106 H6F 109.5 . . ?
H6E C106 H6F 109.5 . . ?
C105 C107 H7D 109.5 . . ?
C105 C107 H7E 109.5 . . ?
H7D C107 H7E 109.5 . . ?
C105 C107 H7F 109.5 . . ?
H7D C107 H7F 109.5 . . ?
H7E C107 H7F 109.5 . . ?
C105 C108 H8D 109.5 . . ?
C105 C108 H8E 109.5 . . ?
H8D C108 H8E 109.5 . . ?
C105 C108 H8F 109.5 . . ?
H8D C108 H8F 109.5 . . ?
H8E C108 H8F 109.5 . . ?
O104 C109 C110 110.6(5) . . ?
O104 C109 C111 105.0(4) . . ?
C110 C109 C111 109.9(5) . . ?
O104 C109 C112 110.0(4) . . ?
C110 C109 C112 111.5(5) . . ?
C111 C109 C112 109.7(5) . . ?
C109 C110 H10D 109.5 . . ?
C109 C110 H10E 109.5 . . ?
H10D C110 H10E 109.5 . . ?
C109 C110 H10F 109.5 . . ?
H10D C110 H10F 109.5 . . ?
H10E C110 H10F 109.5 . . ?
C109 C111 H11D 109.5 . . ?
C109 C111 H11E 109.5 . . ?
H11D C111 H11E 109.5 . . ?
C109 C111 H11F 109.5 . . ?
H11D C111 H11F 109.5 . . ?
H11E C111 H11F 109.5 . . ?
C109 C112 H12D 109.5 . . ?
C109 C112 H12E 109.5 . . ?
H12D C112 H12E 109.5 . . ?
C109 C112 H12F 109.5 . . ?
H12D C112 H12F 109.5 . . ?
H12E C112 H12F 109.5 . . ?
O122 C121 C123 110.9(5) . . ?
O122 C121 C124 105.1(5) . . ?
C123 C121 C124 113.3(7) . . ?
O122 C121 C122 108.2(5) . . ?
C123 C121 C122 110.2(6) . . ?
C124 C121 C122 108.8(6) . . ?
C121 C122 H22D 109.5 . . ?
C121 C122 H22E 109.5 . . ?
H22D C122 H22E 109.5 . . ?
C121 C122 H22F 109.5 . . ?
H22D C122 H22F 109.5 . . ?
H22E C122 H22F 109.5 . . ?
C121 C123 H23D 109.5 . . ?
C121 C123 H23E 109.5 . . ?
H23D C123 H23E 109.5 . . ?
C121 C123 H23F 109.5 . . ?
H23D C123 H23F 109.5 . . ?
H23E C123 H23F 109.5 . . ?
C121 C124 H24D 109.5 . . ?
C121 C124 H24E 109.5 . . ?
H24D C124 H24E 109.5 . . ?
C121 C124 H24F 109.5 . . ?
H24D C124 H24F 109.5 . . ?
H24E C124 H24F 109.5 . . ?
O123 C125 C127 111.6(5) . . ?
O123 C125 C128 109.1(5) . . ?
C127 C125 C128 110.4(6) . . ?
O123 C125 C126 104.8(5) . . ?
C127 C125 C126 110.2(5) . . ?
C128 C125 C126 110.5(6) . . ?
C125 C126 H26D 109.5 . . ?
C125 C126 H26E 109.5 . . ?
H26D C126 H26E 109.5 . . ?
C125 C126 H26F 109.5 . . ?
H26D C126 H26F 109.5 . . ?
H26E C126 H26F 109.5 . . ?
C125 C127 H27D 109.5 . . ?
C125 C127 H27E 109.5 . . ?
H27D C127 H27E 109.5 . . ?
C125 C127 H27F 109.5 . . ?
H27D C127 H27F 109.5 . . ?
H27E C127 H27F 109.5 . . ?
C125 C128 H28D 109.5 . . ?
C125 C128 H28E 109.5 . . ?
H28D C128 H28E 109.5 . . ?
C125 C128 H28F 109.5 . . ?
H28D C128 H28F 109.5 . . ?
H28E C128 H28F 109.5 . . ?
O124 C129 C130 110.9(5) . . ?
O124 C129 C131 104.9(4) . . ?
C130 C129 C131 110.6(5) . . ?
O124 C129 C132 109.4(5) . . ?
C130 C129 C132 110.9(5) . . ?
C131 C129 C132 109.9(5) . . ?
C129 C130 H30D 109.5 . . ?
C129 C130 H30E 109.5 . . ?
H30D C130 H30E 109.5 . . ?
C129 C130 H30F 109.5 . . ?
H30D C130 H30F 109.5 . . ?
H30E C130 H30F 109.5 . . ?
C129 C131 H31D 109.5 . . ?
C129 C131 H31E 109.5 . . ?
H31D C131 H31E 109.5 . . ?
C129 C131 H31F 109.5 . . ?
H31D C131 H31F 109.5 . . ?
H31E C131 H31F 109.5 . . ?
C129 C132 H32D 109.5 . . ?
C129 C132 H32E 109.5 . . ?
H32D C132 H32E 109.5 . . ?
C129 C132 H32F 109.5 . . ?
H32D C132 H32F 109.5 . . ?
H32E C132 H32F 109.5 . . ?
O142 C141 C142 108.1(4) . . ?
O142 C141 C144 105.8(5) . . ?
C142 C141 C144 109.8(5) . . ?
O142 C141 C143 111.4(5) . . ?
C142 C141 C143 111.2(5) . . ?
C144 C141 C143 110.4(5) . . ?
C141 C142 H42D 109.5 . . ?
C141 C142 H42E 109.5 . . ?
H42D C142 H42E 109.5 . . ?
C141 C142 H42F 109.5 . . ?
H42D C142 H42F 109.5 . . ?
H42E C142 H42F 109.5 . . ?
C141 C143 H43D 109.5 . . ?
C141 C143 H43E 109.5 . . ?
H43D C143 H43E 109.5 . . ?
C141 C143 H43F 109.5 . . ?
H43D C143 H43F 109.5 . . ?
H43E C143 H43F 109.5 . . ?
C141 C144 H44D 109.5 . . ?
C141 C144 H44E 109.5 . . ?
H44D C144 H44E 109.5 . . ?
C141 C144 H44F 109.5 . . ?
H44D C144 H44F 109.5 . . ?
H44E C144 H44F 109.5 . . ?
O143 C145 C146 111.2(5) . . ?
O143 C145 C147 107.7(5) . . ?
C146 C145 C147 112.3(6) . . ?
O143 C145 C148 104.7(5) . . ?
C146 C145 C148 111.3(6) . . ?
C147 C145 C148 109.4(6) . . ?
C145 C146 H46D 109.5 . . ?
C145 C146 H46E 109.5 . . ?
H46D C146 H46E 109.5 . . ?
C145 C146 H46F 109.5 . . ?
H46D C146 H46F 109.5 . . ?
H46E C146 H46F 109.5 . . ?
C145 C147 H47D 109.5 . . ?
C145 C147 H47E 109.5 . . ?
H47D C147 H47E 109.5 . . ?
C145 C147 H47F 109.5 . . ?
H47D C147 H47F 109.5 . . ?
H47E C147 H47F 109.5 . . ?
C145 C148 H48D 109.5 . . ?
C145 C148 H48E 109.5 . . ?
H48D C148 H48E 109.5 . . ?
C145 C148 H48F 109.5 . . ?
H48D C148 H48F 109.5 . . ?
H48E C148 H48F 109.5 . . ?
O144 C149 C152 112.1(5) . . ?
O144 C149 C150 105.8(4) . . ?
C152 C149 C150 110.3(5) . . ?
O144 C149 C151 107.5(5) . . ?
C152 C149 C151 111.4(5) . . ?
C150 C149 C151 109.6(5) . . ?
C149 C150 H50D 109.5 . . ?
C149 C150 H50E 109.5 . . ?
H50D C150 H50E 109.5 . . ?
C149 C150 H50F 109.5 . . ?
H50D C150 H50F 109.5 . . ?
H50E C150 H50F 109.5 . . ?
C149 C151 H51D 109.5 . . ?
C149 C151 H51E 109.5 . . ?
H51D C151 H51E 109.5 . . ?
C149 C151 H51F 109.5 . . ?
H51D C151 H51F 109.5 . . ?
H51E C151 H51F 109.5 . . ?
C149 C152 H52D 109.5 . . ?
C149 C152 H52E 109.5 . . ?
H52D C152 H52E 109.5 . . ?
C149 C152 H52F 109.5 . . ?
H52D C152 H52F 109.5 . . ?
H52E C152 H52F 109.5 . . ?
O149 K1 O146 119.96(14) . . ?
O149 K1 O145 95.58(13) . . ?
O146 K1 O145 60.46(13) . . ?
O149 K1 O147 134.48(13) . . ?
O146 K1 O147 100.46(13) . . ?
O145 K1 O147 123.88(13) . . ?
O149 K1 O148 95.40(13) . . ?
O146 K1 O148 139.20(13) . . ?
O145 K1 O148 99.17(13) . . ?
O147 K1 O148 59.76(12) . . ?
O149 K1 O150 60.43(13) . . ?
O146 K1 O150 96.63(14) . . ?
O145 K1 O150 134.49(13) . . ?
O147 K1 O150 97.26(13) . . ?
O148 K1 O150 119.71(13) . . ?
O149 K1 N2 120.53(15) . . ?
O146 K1 N2 60.70(15) . . ?
O145 K1 N2 120.53(15) . . ?
O147 K1 N2 60.86(14) . . ?
O148 K1 N2 119.96(15) . . ?
O150 K1 N2 60.64(14) . . ?
O149 K1 N1 59.91(15) . . ?
O146 K1 N1 119.79(14) . . ?
O145 K1 N1 59.85(14) . . ?
O147 K1 N1 118.34(14) . . ?
O148 K1 N1 59.24(14) . . ?
O150 K1 N1 119.71(14) . . ?
N2 K1 N1 179.19(17) . . ?
C163 O145 C162 111.8(5) . . ?
C163 O145 K1 112.9(4) . . ?
C162 O145 K1 117.6(4) . . ?
C164 O146 C165 111.5(5) . . ?
C164 O146 K1 113.9(4) . . ?
C165 O146 K1 115.9(4) . . ?
C168 O147 C169 110.7(5) . . ?
C168 O147 K1 116.1(4) . . ?
C169 O147 K1 112.8(3) . . ?
C170 O148 C171 110.5(5) . . ?
C170 O148 K1 115.7(3) . . ?
C171 O148 K1 116.3(4) . . ?
C175 O149 C174 111.0(5) . . ?
C175 O149 K1 115.1(3) . . ?
C174 O149 K1 118.6(4) . . ?
C176 O150 C177 111.1(5) . . ?
C176 O150 K1 112.8(4) . . ?
C177 O150 K1 115.7(3) . . ?
C161 N1 C172 110.7(6) . . ?
C161 N1 C173 110.6(6) . . ?
C172 N1 C173 108.8(5) . . ?
C161 N1 K1 108.5(4) . . ?
C172 N1 K1 109.8(4) . . ?
C173 N1 K1 108.4(4) . . ?
C178 N2 C167 109.7(5) . . ?
C178 N2 C166 109.4(5) . . ?
C167 N2 C166 109.0(5) . . ?
C178 N2 K1 110.0(4) . . ?
C167 N2 K1 108.8(4) . . ?
C166 N2 K1 110.1(4) . . ?
N1 C161 C162 113.8(6) . . ?
N1 C161 H61D 108.8 . . ?
C162 C161 H61D 108.8 . . ?
N1 C161 H61E 108.8 . . ?
C162 C161 H61E 108.8 . . ?
H61D C161 H61E 107.7 . . ?
O145 C162 C161 108.8(5) . . ?
O145 C162 H62D 109.9 . . ?
C161 C162 H62D 109.9 . . ?
O145 C162 H62E 109.9 . . ?
C161 C162 H62E 109.9 . . ?
H62D C162 H62E 108.3 . . ?
O145 C163 C164 109.3(5) . . ?
O145 C163 H63D 109.8 . . ?
C164 C163 H63D 109.8 . . ?
O145 C163 H63E 109.8 . . ?
C164 C163 H63E 109.8 . . ?
H63D C163 H63E 108.3 . . ?
O146 C164 C163 109.5(5) . . ?
O146 C164 H64D 109.8 . . ?
C163 C164 H64D 109.8 . . ?
O146 C164 H64E 109.8 . . ?
C163 C164 H64E 109.8 . . ?
H64D C164 H64E 108.2 . . ?
O146 C165 C166 109.4(5) . . ?
O146 C165 H65D 109.8 . . ?
C166 C165 H65D 109.8 . . ?
O146 C165 H65E 109.8 . . ?
C166 C165 H65E 109.8 . . ?
H65D C165 H65E 108.2 . . ?
N2 C166 C165 113.3(5) . . ?
N2 C166 H66D 108.9 . . ?
C165 C166 H66D 108.9 . . ?
N2 C166 H66E 108.9 . . ?
C165 C166 H66E 108.9 . . ?
H66D C166 H66E 107.7 . . ?
N2 C167 C168 113.2(5) . . ?
N2 C167 H67D 108.9 . . ?
C168 C167 H67D 108.9 . . ?
N2 C167 H67E 108.9 . . ?
C168 C167 H67E 108.9 . . ?
H67D C167 H67E 107.8 . . ?
O147 C168 C167 109.5(5) . . ?
O147 C168 H68D 109.8 . . ?
C167 C168 H68D 109.8 . . ?
O147 C168 H68E 109.8 . . ?
C167 C168 H68E 109.8 . . ?
H68D C168 H68E 108.2 . . ?
O147 C169 C170 108.9(5) . . ?
O147 C169 H69D 109.9 . . ?
C170 C169 H69D 109.9 . . ?
O147 C169 H69E 109.9 . . ?
C170 C169 H69E 109.9 . . ?
H69D C169 H69E 108.3 . . ?
O148 C170 C169 108.6(5) . . ?
O148 C170 H70D 110.0 . . ?
C169 C170 H70D 110.0 . . ?
O148 C170 H70E 110.0 . . ?
C169 C170 H70E 110.0 . . ?
H70D C170 H70E 108.4 . . ?
O148 C171 C172 108.8(5) . . ?
O148 C171 H71D 109.9 . . ?
C172 C171 H71D 109.9 . . ?
O148 C171 H71E 109.9 . . ?
C172 C171 H71E 109.9 . . ?
H71D C171 H71E 108.3 . . ?
N1 C172 C171 111.7(5) . . ?
N1 C172 H72D 109.3 . . ?
C171 C172 H72D 109.3 . . ?
N1 C172 H72E 109.3 . . ?
C171 C172 H72E 109.3 . . ?
H72D C172 H72E 107.9 . . ?
N1 C173 C174 114.0(5) . . ?
N1 C173 H73D 108.7 . . ?
C174 C173 H73D 108.7 . . ?
N1 C173 H73E 108.7 . . ?
C174 C173 H73E 108.7 . . ?
H73D C173 H73E 107.6 . . ?
O149 C174 C173 109.3(5) . . ?
O149 C174 H74D 109.8 . . ?
C173 C174 H74D 109.8 . . ?
O149 C174 H74E 109.8 . . ?
C173 C174 H74E 109.8 . . ?
H74D C174 H74E 108.3 . . ?
O149 C175 C176 109.9(5) . . ?
O149 C175 H75D 109.7 . . ?
C176 C175 H75D 109.7 . . ?
O149 C175 H75E 109.7 . . ?
C176 C175 H75E 109.7 . . ?
H75D C175 H75E 108.2 . . ?
O150 C176 C175 109.4(5) . . ?
O150 C176 H76D 109.8 . . ?
C175 C176 H76D 109.8 . . ?
O150 C176 H76E 109.8 . . ?
C175 C176 H76E 109.8 . . ?
H76D C176 H76E 108.2 . . ?
O150 C177 C178 108.8(5) . . ?
O150 C177 H77D 109.9 . . ?
C178 C177 H77D 109.9 . . ?
O150 C177 H77E 109.9 . . ?
C178 C177 H77E 109.9 . . ?
H77D C177 H77E 108.3 . . ?
N2 C178 C177 112.7(5) . . ?
N2 C178 H78D 109.0 . . ?
C177 C178 H78D 109.0 . . ?
N2 C178 H78E 109.0 . . ?
C177 C178 H78E 109.0 . . ?
H78D C178 H78E 107.8 . . ?
O156 K2 O154 135.61(14) . . ?
O156 K2 O151 122.04(13) . . ?
O154 K2 O151 97.53(12) . . ?
O156 K2 O152 95.54(12) . . ?
O154 K2 O152 123.07(13) . . ?
O151 K2 O152 60.67(12) . . ?
O156 K2 O153 97.97(13) . . ?
O154 K2 O153 59.86(12) . . ?
O151 K2 O153 134.01(12) . . ?
O152 K2 O153 96.67(13) . . ?
O156 K2 O155 60.09(12) . . ?
O154 K2 O155 99.67(13) . . ?
O151 K2 O155 96.00(13) . . ?
O152 K2 O155 132.06(13) . . ?
O153 K2 O155 125.29(13) . . ?
O156 K2 N3 120.08(13) . . ?
O154 K2 N3 60.92(13) . . ?
O151 K2 N3 60.11(13) . . ?
O152 K2 N3 120.51(13) . . ?
O153 K2 N3 120.43(13) . . ?
O155 K2 N3 60.25(13) . . ?
O156 K2 N4 59.61(13) . . ?
O154 K2 N4 119.54(13) . . ?
O151 K2 N4 119.68(13) . . ?
O152 K2 N4 59.33(13) . . ?
O153 K2 N4 60.02(13) . . ?
O155 K2 N4 119.48(13) . . ?
N3 K2 N4 179.54(15) . . ?
C183 O151 C182 111.1(4) . . ?
C183 O151 K2 112.9(3) . . ?
C182 O151 K2 116.0(3) . . ?
C185 O152 C184 111.0(4) . . ?
C185 O152 K2 115.9(3) . . ?
C184 O152 K2 113.7(3) . . ?
C189 O153 C188 110.9(4) . . ?
C189 O153 K2 113.9(3) . . ?
C188 O153 K2 114.5(3) . . ?
C191 O154 C190 111.6(5) . . ?
C191 O154 K2 114.9(3) . . ?
C190 O154 K2 114.7(3) . . ?
C195 O155 C194 111.5(5) . . ?
C195 O155 K2 111.7(3) . . ?
C194 O155 K2 115.9(3) . . ?
C197 O156 C196 111.9(5) . . ?
C197 O156 K2 116.0(3) . . ?
C196 O156 K2 115.8(3) . . ?
C181 N3 C193 109.7(5) . . ?
C181 N3 C192 109.4(5) . . ?
C193 N3 C192 109.1(5) . . ?
C181 N3 K2 110.3(3) . . ?
C193 N3 K2 109.6(3) . . ?
C192 N3 K2 108.7(3) . . ?
C187 N4 C186 110.6(5) . . ?
C187 N4 C198 109.3(5) . . ?
C186 N4 C198 109.4(5) . . ?
C187 N4 K2 108.6(3) . . ?
C186 N4 K2 109.8(3) . . ?
C198 N4 K2 109.1(3) . . ?
N3 C181 C182 112.6(5) . . ?
N3 C181 H81D 109.1 . . ?
C182 C181 H81D 109.1 . . ?
N3 C181 H81E 109.1 . . ?
C182 C181 H81E 109.1 . . ?
H81D C181 H81E 107.8 . . ?
O151 C182 C181 108.4(5) . . ?
O151 C182 H82D 110.0 . . ?
C181 C182 H82D 110.0 . . ?
O151 C182 H82E 110.0 . . ?
C181 C182 H82E 110.0 . . ?
H82D C182 H82E 108.4 . . ?
O151 C183 C184 108.8(5) . . ?
O151 C183 H83D 109.9 . . ?
C184 C183 H83D 109.9 . . ?
O151 C183 H83E 109.9 . . ?
C184 C183 H83E 109.9 . . ?
H83D C183 H83E 108.3 . . ?
O152 C184 C183 108.6(5) . . ?
O152 C184 H84D 110.0 . . ?
C183 C184 H84D 110.0 . . ?
O152 C184 H84E 110.0 . . ?
C183 C184 H84E 110.0 . . ?
H84D C184 H84E 108.3 . . ?
O152 C185 C186 109.1(5) . . ?
O152 C185 H85D 109.9 . . ?
C186 C185 H85D 109.9 . . ?
O152 C185 H85E 109.9 . . ?
C186 C185 H85E 109.9 . . ?
H85D C185 H85E 108.3 . . ?
N4 C186 C185 112.3(5) . . ?
N4 C186 H86D 109.1 . . ?
C185 C186 H86D 109.1 . . ?
N4 C186 H86E 109.1 . . ?
C185 C186 H86E 109.1 . . ?
H86D C186 H86E 107.9 . . ?
N4 C187 C188 112.7(5) . . ?
N4 C187 H87D 109.0 . . ?
C188 C187 H87D 109.0 . . ?
N4 C187 H87E 109.0 . . ?
C188 C187 H87E 109.0 . . ?
H87D C187 H87E 107.8 . . ?
O153 C188 C187 108.9(5) . . ?
O153 C188 H88D 109.9 . . ?
C187 C188 H88D 109.9 . . ?
O153 C188 H88E 109.9 . . ?
C187 C188 H88E 109.9 . . ?
H88D C188 H88E 108.3 . . ?
O153 C189 C190 108.3(5) . . ?
O153 C189 H89D 110.0 . . ?
C190 C189 H89D 110.0 . . ?
O153 C189 H89E 110.0 . . ?
C190 C189 H89E 110.0 . . ?
H89D C189 H89E 108.4 . . ?
O154 C190 C189 108.5(5) . . ?
O154 C190 H90D 110.0 . . ?
C189 C190 H90D 110.0 . . ?
O154 C190 H90E 110.0 . . ?
C189 C190 H90E 110.0 . . ?
H90D C190 H90E 108.4 . . ?
O154 C191 C192 109.3(5) . . ?
O154 C191 H91D 109.8 . . ?
C192 C191 H91D 109.8 . . ?
O154 C191 H91E 109.8 . . ?
C192 C191 H91E 109.8 . . ?
H91D C191 H91E 108.3 . . ?
N3 C192 C191 113.5(5) . . ?
N3 C192 H92D 108.9 . . ?
C191 C192 H92D 108.9 . . ?
N3 C192 H92E 108.9 . . ?
C191 C192 H92E 108.9 . . ?
H92D C192 H92E 107.7 . . ?
N3 C193 C194 112.3(5) . . ?
N3 C193 H93D 109.1 . . ?
C194 C193 H93D 109.1 . . ?
N3 C193 H93E 109.1 . . ?
C194 C193 H93E 109.1 . . ?
H93D C193 H93E 107.9 . . ?
O155 C194 C193 108.7(5) . . ?
O155 C194 H94D 109.9 . . ?
C193 C194 H94D 109.9 . . ?
O155 C194 H94E 109.9 . . ?
C193 C194 H94E 109.9 . . ?
H94D C194 H94E 108.3 . . ?
O155 C195 C196 108.2(5) . . ?
O155 C195 H95D 110.1 . . ?
C196 C195 H95D 110.1 . . ?
O155 C195 H95E 110.1 . . ?
C196 C195 H95E 110.1 . . ?
H95D C195 H95E 108.4 . . ?
O156 C196 C195 108.7(5) . . ?
O156 C196 H96D 109.9 . . ?
C195 C196 H96D 109.9 . . ?
O156 C196 H96E 109.9 . . ?
C195 C196 H96E 109.9 . . ?
H96D C196 H96E 108.3 . . ?
O156 C197 C198 108.8(5) . . ?
O156 C197 H97D 109.9 . . ?
C198 C197 H97D 109.9 . . ?
O156 C197 H97E 109.9 . . ?
C198 C197 H97E 109.9 . . ?
H97D C197 H97E 108.3 . . ?
N4 C198 C197 112.3(5) . . ?
N4 C198 H98D 109.1 . . ?
C197 C198 H98D 109.1 . . ?
N4 C198 H98E 109.1 . . ?
C197 C198 H98E 109.1 . . ?
H98D C198 H98E 107.9 . . ?

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
O4 Si1 O1 U1 -100.1(7) . . . . ?
O3 Si1 O1 U1 139.6(7) . . . . ?
O2 Si1 O1 U1 17.6(8) . . . . ?
O1 Si1 O2 C1 -170.6(5) . . . . ?
O4 Si1 O2 C1 -46.6(6) . . . . ?
O3 Si1 O2 C1 65.7(5) . . . . ?
O1 Si1 O3 C5 -35.6(5) . . . . ?
O4 Si1 O3 C5 -162.0(5) . . . . ?
O2 Si1 O3 C5 85.0(5) . . . . ?
O1 Si1 O4 C9 -53.3(5) . . . . ?
O3 Si1 O4 C9 71.5(5) . . . . ?
O2 Si1 O4 C9 -172.2(5) . . . . ?
O24 Si2 O21 U1 24.0(15) . . . . ?
O22 Si2 O21 U1 -93.3(14) . . . . ?
O23 Si2 O21 U1 146.9(13) . . . . ?
O21 Si2 O22 C21 -72.8(5) . . . . ?
O24 Si2 O22 C21 169.0(5) . . . . ?
O23 Si2 O22 C21 50.8(5) . . . . ?
O21 Si2 O23 C25 -39.3(5) . . . . ?
O24 Si2 O23 C25 81.2(5) . . . . ?
O22 Si2 O23 C25 -164.6(4) . . . . ?
O21 Si2 O24 C29 -170.5(5) . . . . ?
O22 Si2 O24 C29 -47.5(5) . . . . ?
O23 Si2 O24 C29 66.2(5) . . . . ?
O41 Si3 O42 C41 38.2(6) . . . . ?
O43 Si3 O42 C41 -82.0(6) . . . . ?
O44 Si3 O42 C41 163.4(5) . . . . ?
O41 Si3 O43 C45 156.3(7) . . . . ?
O44 Si3 O43 C45 33.9(7) . . . . ?
O42 Si3 O43 C45 -80.4(7) . . . . ?
O41 Si3 O44 C49 79.7(6) . . . . ?
O43 Si3 O44 C49 -162.9(6) . . . . ?
O42 Si3 O44 C49 -44.2(6) . . . . ?
O61 Si4 O62 C61 -35.1(6) . . . . ?
O64 Si4 O62 C61 -161.3(5) . . . . ?
O63 Si4 O62 C61 89.0(5) . . . . ?
O61 Si4 O63 C65 -45.2(5) . . . . ?
O62 Si4 O63 C65 -170.4(5) . . . . ?
O64 Si4 O63 C65 79.7(5) . . . . ?
O61 Si4 O64 C69 -42.4(5) . . . . ?
O62 Si4 O64 C69 84.5(5) . . . . ?
O63 Si4 O64 C69 -166.9(4) . . . . ?
Si1 O2 C1 C3 73.3(7) . . . . ?
Si1 O2 C1 C4 -168.5(4) . . . . ?
Si1 O2 C1 C2 -49.8(7) . . . . ?
Si1 O3 C5 C7 -159.1(4) . . . . ?
Si1 O3 C5 C8 81.0(6) . . . . ?
Si1 O3 C5 C6 -40.8(7) . . . . ?
Si1 O4 C9 C10 -62.7(7) . . . . ?
Si1 O4 C9 C12 60.9(7) . . . . ?
Si1 O4 C9 C11 178.7(4) . . . . ?
Si2 O22 C21 C24 -90.7(7) . . . . ?
Si2 O22 C21 C22 148.5(5) . . . . ?
Si2 O22 C21 C23 29.7(8) . . . . ?
Si2 O23 C25 C26 79.9(6) . . . . ?
Si2 O23 C25 C28 -42.5(7) . . . . ?
Si2 O23 C25 C27 -162.2(4) . . . . ?
Si2 O24 C29 C32 -155.9(5) . . . . ?
Si2 O24 C29 C30 83.2(7) . . . . ?
Si2 O24 C29 C31 -37.6(7) . . . . ?
Si3 O42 C41 C43 52.9(10) . . . . ?
Si3 O42 C41 C42 -70.9(9) . . . . ?
Si3 O42 C41 C44 173.2(6) . . . . ?
Si3 O43 C45 C46 157.9(7) . . . . ?
Si3 O43 C45 C48 -80.3(10) . . . . ?
Si3 O43 C45 C47 39.7(10) . . . . ?
Si3 O44 C49 C51 -157.5(6) . . . . ?
Si3 O44 C49 C50 83.3(7) . . . . ?
Si3 O44 C49 C52 -36.9(8) . . . . ?
Si4 O62 C61 C62 78.9(7) . . . . ?
Si4 O62 C61 C64 -159.9(5) . . . . ?
Si4 O62 C61 C63 -42.3(8) . . . . ?
Si4 O63 C65 C68 63.6(7) . . . . ?
Si4 O63 C65 C66 -175.7(4) . . . . ?
Si4 O63 C65 C67 -56.9(6) . . . . ?
Si4 O64 C69 C72 -163.9(4) . . . . ?
Si4 O64 C69 C71 -44.9(7) . . . . ?
Si4 O64 C69 C70 77.0(6) . . . . ?
O84 Si5 O81 U2 -15.7(10) . . . . ?
O83 Si5 O81 U2 101.7(9) . . . . ?
O82 Si5 O81 U2 -138.4(9) . . . . ?
O81 Si5 O82 C81 36.4(6) . . . . ?
O84 Si5 O82 C81 -85.2(5) . . . . ?
O83 Si5 O82 C81 162.2(5) . . . . ?
O81 Si5 O83 C85 49.0(5) . . . . ?
O84 Si5 O83 C85 168.3(4) . . . . ?
O82 Si5 O83 C85 -75.3(5) . . . . ?
O81 Si5 O84 C89 169.5(5) . . . . ?
O83 Si5 O84 C89 45.9(5) . . . . ?
O82 Si5 O84 C89 -66.5(5) . . . . ?
O102 Si6 O101 U2 -15.5(10) . . . . ?
O104 Si6 O101 U2 102.3(9) . . . . ?
O103 Si6 O101 U2 -137.7(9) . . . . ?
O101 Si6 O102 C101 172.2(5) . . . . ?
O104 Si6 O102 C101 48.0(5) . . . . ?
O103 Si6 O102 C101 -64.2(5) . . . . ?
O101 Si6 O103 C105 37.7(6) . . . . ?
O102 Si6 O103 C105 -82.6(5) . . . . ?
O104 Si6 O103 C105 164.2(5) . . . . ?
O101 Si6 O104 C109 55.4(5) . . . . ?
O102 Si6 O104 C109 174.2(4) . . . . ?
O103 Si6 O104 C109 -69.1(5) . . . . ?
O123 Si7 O121 U2 -20.0(7) . . . . ?
O124 Si7 O121 U2 98.1(7) . . . . ?
O122 Si7 O121 U2 -143.1(6) . . . . ?
O121 Si7 O122 C121 37.6(6) . . . . ?
O123 Si7 O122 C121 -84.3(5) . . . . ?
O124 Si7 O122 C121 162.5(5) . . . . ?
O121 Si7 O123 C125 170.6(5) . . . . ?
O124 Si7 O123 C125 47.0(5) . . . . ?
O122 Si7 O123 C125 -65.0(5) . . . . ?
O121 Si7 O124 C129 53.9(5) . . . . ?
O123 Si7 O124 C129 173.4(5) . . . . ?
O122 Si7 O124 C129 -69.9(5) . . . . ?
O141 Si8 O142 C141 -39.6(5) . . . . ?
O143 Si8 O142 C141 85.8(5) . . . . ?
O144 Si8 O142 C141 -164.9(4) . . . . ?
O141 Si8 O143 C145 -38.4(6) . . . . ?
O142 Si8 O143 C145 -163.6(5) . . . . ?
O144 Si8 O143 C145 87.5(5) . . . . ?
O141 Si8 O144 C149 -38.7(5) . . . . ?
O142 Si8 O144 C149 86.5(5) . . . . ?
O143 Si8 O144 C149 -164.8(4) . . . . ?
Si5 O82 C81 C82 159.0(5) . . . . ?
Si5 O82 C81 C83 -82.4(6) . . . . ?
Si5 O82 C81 C84 39.0(7) . . . . ?
Si5 O83 C85 C87 51.3(6) . . . . ?
Si5 O83 C85 C86 171.3(4) . . . . ?
Si5 O83 C85 C88 -71.0(6) . . . . ?
Si5 O84 C89 C91 -76.7(6) . . . . ?
Si5 O84 C89 C90 164.5(5) . . . . ?
Si5 O84 C89 C92 45.4(7) . . . . ?
Si6 O102 C101 C103 166.2(4) . . . . ?
Si6 O102 C101 C102 -75.1(7) . . . . ?
Si6 O102 C101 C104 47.0(7) . . . . ?
Si6 O103 C105 C107 162.0(4) . . . . ?
Si6 O103 C105 C106 40.6(8) . . . . ?
Si6 O103 C105 C108 -79.6(6) . . . . ?
Si6 O104 C109 C110 59.5(7) . . . . ?
Si6 O104 C109 C111 178.0(4) . . . . ?
Si6 O104 C109 C112 -64.0(6) . . . . ?
Si7 O122 C121 C123 41.5(8) . . . . ?
Si7 O122 C121 C124 164.4(5) . . . . ?
Si7 O122 C121 C122 -79.5(7) . . . . ?
Si7 O123 C125 C127 42.5(7) . . . . ?
Si7 O123 C125 C128 -79.8(7) . . . . ?
Si7 O123 C125 C126 161.7(4) . . . . ?
Si7 O124 C129 C130 57.6(7) . . . . ?
Si7 O124 C129 C131 177.0(4) . . . . ?
Si7 O124 C129 C132 -65.1(6) . . . . ?
Si8 O142 C141 C142 87.4(6) . . . . ?
Si8 O142 C141 C144 -155.0(4) . . . . ?
Si8 O142 C141 C143 -35.0(7) . . . . ?
Si8 O143 C145 C146 -34.8(7) . . . . ?
Si8 O143 C145 C147 88.6(6) . . . . ?
Si8 O143 C145 C148 -155.1(5) . . . . ?
Si8 O144 C149 C152 -35.1(7) . . . . ?
Si8 O144 C149 C150 -155.3(4) . . . . ?
Si8 O144 C149 C151 87.7(6) . . . . ?
C172 N1 C161 C162 164.9(6) . . . . ?
C173 N1 C161 C162 -74.3(7) . . . . ?
K1 N1 C161 C162 44.4(7) . . . . ?
C163 O145 C162 C161 -175.4(6) . . . . ?
K1 O145 C162 C161 51.5(7) . . . . ?
N1 C161 C162 O145 -66.0(8) . . . . ?
C162 O145 C163 C164 173.9(6) . . . . ?
K1 O145 C163 C164 -50.7(6) . . . . ?
C165 O146 C164 C163 178.0(6) . . . . ?
K1 O146 C164 C163 -48.5(7) . . . . ?
O145 C163 C164 O146 67.5(7) . . . . ?
C164 O146 C165 C166 -173.4(6) . . . . ?
K1 O146 C165 C166 54.1(6) . . . . ?
C178 N2 C166 C165 160.9(6) . . . . ?
C167 N2 C166 C165 -79.2(7) . . . . ?
K1 N2 C166 C165 40.0(6) . . . . ?
O146 C165 C166 N2 -64.2(7) . . . . ?
C178 N2 C167 C168 -75.3(7) . . . . ?
C166 N2 C167 C168 165.0(5) . . . . ?
K1 N2 C167 C168 44.9(6) . . . . ?
C169 O147 C168 C167 -178.7(5) . . . . ?
K1 O147 C168 C167 51.0(6) . . . . ?
N2 C167 C168 O147 -66.5(7) . . . . ?
C168 O147 C169 C170 174.1(5) . . . . ?
K1 O147 C169 C170 -53.9(6) . . . . ?
C171 O148 C170 C169 179.5(5) . . . . ?
K1 O148 C170 C169 -45.5(6) . . . . ?
O147 C169 C170 O148 66.8(7) . . . . ?
C170 O148 C171 C172 -167.8(5) . . . . ?
K1 O148 C171 C172 57.5(6) . . . . ?
C161 N1 C172 C171 -78.1(7) . . . . ?
C173 N1 C172 C171 160.1(6) . . . . ?
K1 N1 C172 C171 41.6(6) . . . . ?
O148 C171 C172 N1 -67.2(7) . . . . ?
C161 N1 C173 C174 160.0(6) . . . . ?
C172 N1 C173 C174 -78.2(7) . . . . ?
K1 N1 C173 C174 41.1(7) . . . . ?
C175 O149 C174 C173 -170.8(6) . . . . ?
K1 O149 C174 C173 52.7(7) . . . . ?
N1 C173 C174 O149 -63.8(8) . . . . ?
C174 O149 C175 C176 176.7(5) . . . . ?
K1 O149 C175 C176 -45.2(6) . . . . ?
C177 O150 C176 C175 176.5(5) . . . . ?
K1 O150 C176 C175 -51.7(6) . . . . ?
O149 C175 C176 O150 65.8(7) . . . . ?
C176 O150 C177 C178 -176.8(5) . . . . ?
K1 O150 C177 C178 52.9(6) . . . . ?
C167 N2 C178 C177 163.2(5) . . . . ?
C166 N2 C178 C177 -77.3(7) . . . . ?
K1 N2 C178 C177 43.7(6) . . . . ?
O150 C177 C178 N2 -66.2(7) . . . . ?
C193 N3 C181 C182 -161.3(5) . . . . ?
C192 N3 C181 C182 79.0(6) . . . . ?
K2 N3 C181 C182 -40.5(5) . . . . ?
C183 O151 C182 C181 173.1(5) . . . . ?
K2 O151 C182 C181 -56.2(5) . . . . ?
N3 C181 C182 O151 65.5(6) . . . . ?
C182 O151 C183 C184 -175.8(5) . . . . ?
K2 O151 C183 C184 51.9(5) . . . . ?
C185 O152 C184 C183 -178.4(5) . . . . ?
K2 O152 C184 C183 48.8(5) . . . . ?
O151 C183 C184 O152 -68.4(6) . . . . ?
C184 O152 C185 C186 169.4(5) . . . . ?
K2 O152 C185 C186 -58.9(6) . . . . ?
C187 N4 C186 C185 -158.4(5) . . . . ?
C198 N4 C186 C185 81.1(6) . . . . ?
K2 N4 C186 C185 -38.6(6) . . . . ?
O152 C185 C186 N4 66.2(6) . . . . ?
C186 N4 C187 C188 79.4(6) . . . . ?
C198 N4 C187 C188 -160.1(5) . . . . ?
K2 N4 C187 C188 -41.1(6) . . . . ?
C189 O153 C188 C187 170.8(5) . . . . ?
K2 O153 C188 C187 -58.5(5) . . . . ?
N4 C187 C188 O153 68.8(7) . . . . ?
C188 O153 C189 C190 -178.2(5) . . . . ?
K2 O153 C189 C190 50.8(6) . . . . ?
C191 O154 C190 C189 -177.5(5) . . . . ?
K2 O154 C190 C189 49.6(6) . . . . ?
O153 C189 C190 O154 -67.2(6) . . . . ?
C190 O154 C191 C192 170.8(5) . . . . ?
K2 O154 C191 C192 -56.4(5) . . . . ?
C181 N3 C192 C191 -160.5(5) . . . . ?
C193 N3 C192 C191 79.4(6) . . . . ?
K2 N3 C192 C191 -40.1(6) . . . . ?
O154 C191 C192 N3 66.6(7) . . . . ?
C181 N3 C193 C194 77.1(6) . . . . ?
C192 N3 C193 C194 -163.0(5) . . . . ?
K2 N3 C193 C194 -44.1(6) . . . . ?
C195 O155 C194 C193 176.8(5) . . . . ?
K2 O155 C194 C193 -54.0(6) . . . . ?
N3 C193 C194 O155 67.2(7) . . . . ?
C194 O155 C195 C196 -173.1(5) . . . . ?
K2 O155 C195 C196 55.4(5) . . . . ?
C197 O156 C196 C195 -178.9(5) . . . . ?
K2 O156 C196 C195 45.1(6) . . . . ?
O155 C195 C196 O156 -67.8(6) . . . . ?
C196 O156 C197 C198 163.7(5) . . . . ?
K2 O156 C197 C198 -60.5(6) . . . . ?
C187 N4 C198 C197 81.1(6) . . . . ?
C186 N4 C198 C197 -157.6(5) . . . . ?
K2 N4 C198 C197 -37.6(6) . . . . ?
O156 C197 C198 N4 66.1(7) . . . . ?

_refine_diff_density_max         1.753
_refine_diff_density_min         -1.698
_refine_diff_density_rms         0.082

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1535287'
_audit_update_record             
;
2017-02-28 deposited with the CCDC.
2017-05-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H108 O16 S Si4 U, C18 H36 K N2 O6, C7 H8'
_chemical_formula_sum            'C73 H152 K N2 O22 S Si4 U'
_chemical_formula_weight         1831.51

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   14.4445(4)
_cell_length_b                   14.4565(6)
_cell_length_c                   47.0418(18)
_cell_angle_alpha                82.352(3)
_cell_angle_beta                 84.245(3)
_cell_angle_gamma                78.583(3)
_cell_volume                     9515.4(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.01(10)
_cell_measurement_reflns_used    12905
_cell_measurement_theta_min      3.1450
_cell_measurement_theta_max      75.4490

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear dark brown'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_F_000             3852
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.264
_exptl_crystal_size_mid          0.111
_exptl_crystal_size_min          0.052
_exptl_absorpt_coefficient_mu    6.387
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.401
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
3 -6 18 0.0720
-2 6 -19 0.0162
5 -3 -23 0.1179
-3 -6 19 0.0676
9 2 0 0.1422
-9 -1 8 0.1092
1 5 27 0.0363
7 5 18 0.0961
-1 7 -14 0.0081
5 3 28 0.0564
1 -6 19 0.0432
-4 -6 -25 0.0544
-1 5 -24 0.0099
-2 -6 -27 0.0540

_diffrn_ambient_temperature      100.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_detector_area_resol_mean 10.5633
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -44.00 -16.00   1.00    2.00    --  -40.41 -57.00 120.00   28
  2  ω    -65.00  28.00   1.00    2.00    --  -40.41  38.00 150.00   93
  3  ω     38.00  72.00   1.00    2.00    --   40.41 -99.00 120.00   34
  4  ω     39.00  66.00   1.00    8.00    --  111.85-125.00  60.00   27
  5  ω     69.00 108.00   1.00    8.00    --  111.85 -94.00  30.00   39
  6  ω     98.00 144.00   1.00    8.00    --  111.85 -77.00   0.00   46
  7  ω     93.00 120.00   1.00    8.00    --  111.85-125.00  60.00   27
  8  ω     57.00 108.00   1.00    8.00    --  111.85 -94.00 -90.00   51
  9  ω     91.00 121.00   1.00    8.00    --  111.85-125.00-150.00   30
 10  ω     49.00  76.00   1.00    8.00    --  111.85-125.00-150.00   27
 11  ω     41.00 127.00   1.00    8.00    --  111.85 -61.00 -60.00   86
 12  ω     89.00 173.00   1.00    8.00    --  111.85  30.00  60.00   84
 13  ω    106.00 176.00   1.00    8.00    --  111.85 125.00 -30.00   70
 14  ω    139.00 177.00   1.00    8.00    --  111.85  77.00-150.00   38
 15  ω    119.00 178.00   1.00    8.00    --  111.85 125.00 -90.00   59
 16  ω     59.00 140.00   1.00    8.00    --  111.85 -30.00-150.00   81
 17  ω     40.00 160.00   1.00    8.00    --  111.85 -15.00  30.00  120
 18  ω     40.00 114.00   1.00    8.00    --  111.85 -45.00-180.00   74
 19  ω     28.00 115.00   1.00    2.00    --   40.41  38.00-120.00   87
 20  ω    -95.00  -5.00   1.00    2.00    --  -40.41 125.00-120.00   90
 21  ω   -114.00 -12.00   1.00    2.00    --  -40.41 -77.00   0.00  102
;
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            37472
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_av_R_equivalents  0.0811
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -59
_diffrn_reflns_limit_l_max       59
_diffrn_reflns_theta_min         2.852
_diffrn_reflns_theta_max         76.401
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_point_group_measured_fraction_full 0.982
_reflns_number_total             37472
_reflns_number_gt                35377
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'CIFTAB (Sheldrick, 2016)'
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0799P)²+213.4700P] 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         37472
_refine_ls_number_parameters     1973
_refine_ls_number_restraints     978
_refine_ls_R_factor_all          0.0931
_refine_ls_R_factor_gt           0.0906
_refine_ls_wR_factor_ref         0.2320
_refine_ls_wR_factor_gt          0.2307
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.71345(3) -0.00873(3) 0.86424(2) 0.02637(11) Uani 1 1 d . . . . .
U2 U 0.53962(3) 0.77158(3) 0.63730(2) 0.02831(12) Uani 1 1 d . . . . .
S1 S 0.8135(3) -0.1597(3) 0.86208(9) 0.0429(9) Uani 1 1 d . . . . .
S2 S 0.6910(3) 0.6674(4) 0.63695(9) 0.0474(10) Uani 1 1 d . . . . .
Si1 Si 0.7757(3) -0.0412(3) 0.93966(7) 0.0269(7) Uani 1 1 d . . . . .
Si2 Si 0.5923(3) 0.2406(3) 0.86603(8) 0.0280(7) Uani 1 1 d . . . . .
Si3 Si 0.8573(3) 0.0215(3) 0.80064(8) 0.0319(8) Uani 1 1 d . . . . .
Si4 Si 0.4880(3) -0.0979(3) 0.86094(8) 0.0266(7) Uani 1 1 d . . . . .
Si5 Si 0.5206(3) 0.6207(3) 0.70344(8) 0.0306(8) Uani 1 1 d . . . . .
Si6 Si 0.2869(3) 0.8855(3) 0.63634(8) 0.0302(8) Uani 1 1 d . . . . .
Si7 Si 0.6326(3) 0.9956(3) 0.63559(8) 0.0278(7) Uani 1 1 d . . . . .
Si8 Si 0.5502(3) 0.7185(3) 0.56178(7) 0.0296(8) Uani 1 1 d . . . . .
K1 K 0.0662(2) 0.4614(2) 0.89716(6) 0.0338(6) Uani 1 1 d . . . . .
K2 K 0.9501(2) 0.5847(2) 0.39780(6) 0.0338(6) Uani 1 1 d . . . . .
O1 O 0.7465(7) -0.0085(7) 0.90725(18) 0.030(2) Uani 1 1 d . . . . .
O2 O 0.8693(8) -0.1251(9) 0.9416(2) 0.0447(17) Uani 1 1 d . U . . .
O3 O 0.6925(7) -0.0808(7) 0.9608(2) 0.0344(14) Uani 1 1 d . U . . .
O4 O 0.7931(8) 0.0509(8) 0.9528(2) 0.0422(16) Uani 1 1 d . U . . .
O21 O 0.6311(6) 0.1291(7) 0.86443(19) 0.029(2) Uani 1 1 d . U . . .
O22 O 0.5354(7) 0.2597(7) 0.8971(2) 0.0359(14) Uani 1 1 d . U . . .
O23 O 0.6741(8) 0.3051(8) 0.8622(2) 0.0398(15) Uani 1 1 d . U . . .
O24 O 0.5271(7) 0.2758(7) 0.8389(2) 0.0351(14) Uani 1 1 d . U . . .
O41 O 0.8041(8) 0.0550(8) 0.8307(2) 0.042(3) Uani 1 1 d . . . . .
O42 O 0.7865(8) -0.0385(9) 0.7888(2) 0.0467(17) Uani 1 1 d . U . . .
O43 O 0.9631(8) -0.0477(9) 0.8027(2) 0.0445(16) Uani 1 1 d . U . . .
O44 O 0.8731(8) 0.1134(8) 0.7778(2) 0.0410(15) Uani 1 1 d . U . . .
O61 O 0.5840(7) -0.0578(7) 0.8623(2) 0.034(2) Uani 1 1 d . . . . .
O62 O 0.4149(7) -0.0573(7) 0.8870(2) 0.0353(14) Uani 1 1 d . U . . .
O63 O 0.4983(7) -0.2124(7) 0.8675(2) 0.0353(14) Uani 1 1 d . U . . .
O64 O 0.4456(7) -0.0699(8) 0.8295(2) 0.0369(15) Uani 1 1 d . U . . .
O81 O 0.1809(9) 0.4902(9) 0.9408(3) 0.0503(14) Uani 1 1 d . U . . .
O82 O 0.2092(9) 0.5719(9) 0.8836(3) 0.0506(14) Uani 1 1 d . U . . .
O83 O -0.0822(8) 0.5897(8) 0.8762(2) 0.0432(13) Uani 1 1 d . U . . .
O84 O -0.1133(8) 0.4889(8) 0.9298(2) 0.0424(13) Uani 1 1 d . U . . .
O85 O 0.1028(8) 0.2577(8) 0.9059(2) 0.0459(13) Uani 1 1 d . U . . .
O86 O 0.1034(8) 0.3565(8) 0.8494(2) 0.0456(13) Uani 1 1 d . U . . .
O101 O 0.5129(8) 0.7153(7) 0.68154(18) 0.036(2) Uani 1 1 d . . . . .
O102 O 0.6225(8) 0.5786(8) 0.7166(2) 0.0394(15) Uani 1 1 d . U . . .
O103 O 0.5005(7) 0.5411(7) 0.6842(2) 0.0359(14) Uani 1 1 d . U . . .
O104 O 0.4442(8) 0.6330(8) 0.7316(2) 0.0404(15) Uani 1 1 d . U . . .
O121 O 0.4020(7) 0.8470(7) 0.63756(19) 0.0262(19) Uani 1 1 d . U . . .
O122 O 0.2257(8) 0.7989(8) 0.6416(2) 0.0412(16) Uani 1 1 d . U . . .
O123 O 0.2557(7) 0.9489(8) 0.6631(2) 0.0400(15) Uani 1 1 d . U . . .
O124 O 0.2587(8) 0.9458(8) 0.6054(2) 0.0381(15) Uani 1 1 d . U . . .
O141 O 0.5913(7) 0.8998(7) 0.6362(2) 0.031(2) Uani 1 1 d . . . . .
O142 O 0.6096(8) 1.0399(8) 0.6664(2) 0.0373(15) Uani 1 1 d . U . . .
O143 O 0.5860(8) 1.0694(7) 0.6092(2) 0.0360(15) Uani 1 1 d . U . . .
O144 O 0.7473(7) 0.9849(7) 0.6284(2) 0.0341(14) Uani 1 1 d . U . . .
O161 O 0.5251(7) 0.7409(7) 0.59461(19) 0.030(2) Uani 1 1 d . . . . .
O162 O 0.4513(8) 0.7042(8) 0.5498(2) 0.0421(16) Uani 1 1 d . U . . .
O163 O 0.6345(9) 0.6242(8) 0.5578(3) 0.0458(17) Uani 1 1 d . U . . .
O164 O 0.5842(8) 0.8053(7) 0.5406(2) 0.0353(14) Uani 1 1 d . U . . .
O181 O 0.7472(8) 0.6303(8) 0.4055(2) 0.0437(13) Uani 1 1 d . U . . .
O182 O 0.8423(8) 0.6351(8) 0.3496(2) 0.0437(13) Uani 1 1 d . U . . .
O183 O 1.0659(8) 0.4314(8) 0.3781(2) 0.0409(12) Uani 1 1 d . U . . .
O184 O 0.9720(8) 0.4008(8) 0.4320(2) 0.0404(12) Uani 1 1 d . U . . .
O185 O 0.9863(8) 0.6954(8) 0.4407(2) 0.0426(13) Uani 1 1 d . U . . .
O186 O 1.0649(8) 0.7241(8) 0.3836(2) 0.0418(13) Uani 1 1 d . U . . .
N1 N 0.0457(9) 0.3583(10) 0.9572(3) 0.041(3) Uani 1 1 d . . . . .
N2 N 0.0878(9) 0.5633(9) 0.8378(3) 0.034(3) Uani 1 1 d . U . . .
N3 N 0.8480(10) 0.5609(10) 0.4579(3) 0.040(3) Uani 1 1 d . . . . .
N4 N 1.0466(10) 0.6093(10) 0.3388(3) 0.042(3) Uani 1 1 d . . . . .
C1 C 0.9645(12) -0.1265(14) 0.9297(4) 0.0454(17) Uani 1 1 d . U . . .
C2 C 0.9955(12) -0.2197(13) 0.9183(4) 0.0470(19) Uani 1 1 d . U . . .
H2A H 1.063978 -0.230230 0.913349 0.070 Uiso 1 1 calc R U . . .
H2B H 0.962463 -0.220015 0.901160 0.070 Uiso 1 1 calc R U . . .
H2C H 0.980473 -0.270414 0.933048 0.070 Uiso 1 1 calc R U . . .
C3 C 1.0269(12) -0.1234(14) 0.9534(4) 0.0471(19) Uani 1 1 d . U . . .
H3A H 1.092745 -0.127544 0.945458 0.071 Uiso 1 1 calc R U . . .
H3B H 1.022466 -0.177029 0.968301 0.071 Uiso 1 1 calc R U . . .
H3C H 1.005919 -0.063676 0.961905 0.071 Uiso 1 1 calc R U . . .
C4 C 0.9772(12) -0.0494(13) 0.9065(4) 0.0463(19) Uani 1 1 d . U . . .
H4A H 0.957911 0.012068 0.914053 0.069 Uiso 1 1 calc R U . . .
H4B H 0.938198 -0.051688 0.890807 0.069 Uiso 1 1 calc R U . . .
H4C H 1.043991 -0.057484 0.899229 0.069 Uiso 1 1 calc R U . . .
C5 C 0.6515(11) -0.1661(11) 0.9618(3) 0.0348(14) Uani 1 1 d . U . . .
C6 C 0.6432(10) -0.1888(11) 0.9318(3) 0.0352(17) Uani 1 1 d . U . . .
H6A H 0.608728 -0.241339 0.932949 0.053 Uiso 1 1 calc R U . . .
H6B H 0.706667 -0.207224 0.922400 0.053 Uiso 1 1 calc R U . . .
H6C H 0.608854 -0.132687 0.920647 0.053 Uiso 1 1 calc R U . . .
C7 C 0.7131(11) -0.2465(11) 0.9785(3) 0.0359(17) Uani 1 1 d . U . . .
H7A H 0.685693 -0.303943 0.979910 0.054 Uiso 1 1 calc R U . . .
H7B H 0.717271 -0.230169 0.997788 0.054 Uiso 1 1 calc R U . . .
H7C H 0.776593 -0.257977 0.968558 0.054 Uiso 1 1 calc R U . . .
C8 C 0.5552(10) -0.1405(11) 0.9780(3) 0.0352(17) Uani 1 1 d . U . . .
H8A H 0.518058 -0.084387 0.967564 0.053 Uiso 1 1 calc R U . . .
H8B H 0.563705 -0.126601 0.997290 0.053 Uiso 1 1 calc R U . . .
H8C H 0.521772 -0.193884 0.979540 0.053 Uiso 1 1 calc R U . . .
C9 C 0.7819(13) 0.0764(13) 0.9819(3) 0.0427(16) Uani 1 1 d . U . . .
C10 C 0.8217(13) -0.0075(13) 1.0029(3) 0.0437(19) Uani 1 1 d . U . . .
H10A H 0.890258 -0.024897 0.998659 0.066 Uiso 1 1 calc R U . . .
H10B H 0.791907 -0.061564 1.001154 0.066 Uiso 1 1 calc R U . . .
H10C H 0.808496 0.009854 1.022566 0.066 Uiso 1 1 calc R U . . .
C11 C 0.6775(12) 0.1103(13) 0.9898(3) 0.0442(19) Uani 1 1 d . U . . .
H11A H 0.669401 0.130816 1.009105 0.066 Uiso 1 1 calc R U . . .
H11B H 0.643239 0.058302 0.989649 0.066 Uiso 1 1 calc R U . . .
H11C H 0.652413 0.163765 0.975890 0.066 Uiso 1 1 calc R U . . .
C12 C 0.8356(13) 0.1578(12) 0.9810(3) 0.0434(19) Uani 1 1 d . U . . .
H12A H 0.833834 0.175876 1.000416 0.065 Uiso 1 1 calc R U . . .
H12B H 0.805780 0.212445 0.968232 0.065 Uiso 1 1 calc R U . . .
H12C H 0.901495 0.137333 0.973773 0.065 Uiso 1 1 calc R U . . .
C21 C 0.4708(11) 0.2126(11) 0.9160(3) 0.0365(14) Uani 1 1 d . U . . .
C22 C 0.5071(11) 0.1124(11) 0.9245(3) 0.0370(17) Uani 1 1 d . U . . .
H22A H 0.469902 0.090215 0.941703 0.056 Uiso 1 1 calc R U . . .
H22B H 0.573602 0.103945 0.928647 0.056 Uiso 1 1 calc R U . . .
H22C H 0.502295 0.075634 0.908804 0.056 Uiso 1 1 calc R U . . .
C23 C 0.4540(11) 0.2693(11) 0.9425(3) 0.0375(17) Uani 1 1 d . U . . .
H23A H 0.435731 0.337307 0.936139 0.056 Uiso 1 1 calc R U . . .
H23B H 0.512446 0.258162 0.952456 0.056 Uiso 1 1 calc R U . . .
H23C H 0.403376 0.248257 0.955730 0.056 Uiso 1 1 calc R U . . .
C24 C 0.3770(10) 0.2279(11) 0.9019(3) 0.0378(17) Uani 1 1 d . U . . .
H24A H 0.328689 0.205681 0.915776 0.057 Uiso 1 1 calc R U . . .
H24B H 0.385710 0.192216 0.885181 0.057 Uiso 1 1 calc R U . . .
H24C H 0.356632 0.295733 0.895597 0.057 Uiso 1 1 calc R U . . .
C25 C 0.7463(11) 0.3118(12) 0.8801(4) 0.0401(15) Uani 1 1 d . U . . .
C26 C 0.7993(11) 0.2138(12) 0.8908(4) 0.0412(18) Uani 1 1 d . U . . .
H26A H 0.846105 0.219865 0.903811 0.062 Uiso 1 1 calc R U . . .
H26B H 0.831726 0.182229 0.874364 0.062 Uiso 1 1 calc R U . . .
H26C H 0.754421 0.176007 0.901065 0.062 Uiso 1 1 calc R U . . .
C27 C 0.7028(11) 0.3658(12) 0.9053(3) 0.0401(18) Uani 1 1 d . U . . .
H27A H 0.753238 0.379873 0.915532 0.060 Uiso 1 1 calc R U . . .
H27B H 0.664741 0.326998 0.918431 0.060 Uiso 1 1 calc R U . . .
H27C H 0.662224 0.425385 0.898134 0.060 Uiso 1 1 calc R U . . .
C28 C 0.8130(11) 0.3667(12) 0.8612(3) 0.0406(18) Uani 1 1 d . U . . .
H28A H 0.779742 0.431557 0.855615 0.061 Uiso 1 1 calc R U . . .
H28B H 0.835002 0.335189 0.843843 0.061 Uiso 1 1 calc R U . . .
H28C H 0.867536 0.368761 0.871733 0.061 Uiso 1 1 calc R U . . .
C29 C 0.4868(10) 0.3673(11) 0.8250(3) 0.0356(14) Uani 1 1 d . U . . .
C30 C 0.5639(10) 0.4151(11) 0.8082(3) 0.0373(17) Uani 1 1 d . U . . .
H30A H 0.606180 0.428269 0.821607 0.056 Uiso 1 1 calc R U . . .
H30B H 0.534718 0.474902 0.797507 0.056 Uiso 1 1 calc R U . . .
H30C H 0.600426 0.372999 0.794723 0.056 Uiso 1 1 calc R U . . .
C31 C 0.4208(10) 0.3474(11) 0.8045(3) 0.0355(17) Uani 1 1 d . U . . .
H31A H 0.456952 0.305754 0.790853 0.053 Uiso 1 1 calc R U . . .
H31B H 0.391055 0.407311 0.794055 0.053 Uiso 1 1 calc R U . . .
H31C H 0.371783 0.316178 0.815435 0.053 Uiso 1 1 calc R U . . .
C32 C 0.4322(10) 0.4300(11) 0.8473(3) 0.0365(17) Uani 1 1 d . U . . .
H32A H 0.375334 0.405213 0.855206 0.055 Uiso 1 1 calc R U . . .
H32B H 0.413661 0.495098 0.838074 0.055 Uiso 1 1 calc R U . . .
H32C H 0.472567 0.429807 0.862847 0.055 Uiso 1 1 calc R U . . .
C41 C 1.0548(12) -0.0260(13) 0.8065(4) 0.0447(16) Uani 1 1 d . U . . .
C42 C 1.0409(12) 0.0551(13) 0.8260(4) 0.0452(19) Uani 1 1 d . U . . .
H42A H 1.002119 0.038793 0.843610 0.068 Uiso 1 1 calc R U . . .
H42B H 1.009107 0.114450 0.815737 0.068 Uiso 1 1 calc R U . . .
H42C H 1.102817 0.063092 0.831097 0.068 Uiso 1 1 calc R U . . .
C43 C 1.1079(12) -0.1160(13) 0.8199(4) 0.0453(19) Uani 1 1 d . U . . .
H43A H 1.172006 -0.108146 0.822785 0.068 Uiso 1 1 calc R U . . .
H43B H 1.111415 -0.165862 0.807420 0.068 Uiso 1 1 calc R U . . .
H43C H 1.075489 -0.134074 0.838577 0.068 Uiso 1 1 calc R U . . .
C44 C 1.0977(12) 0.0035(13) 0.7770(3) 0.0449(19) Uani 1 1 d . U . . .
H44A H 1.162737 0.011909 0.778355 0.067 Uiso 1 1 calc R U . . .
H44B H 1.060085 0.063502 0.768853 0.067 Uiso 1 1 calc R U . . .
H44C H 1.098344 -0.045751 0.764461 0.067 Uiso 1 1 calc R U . . .
C45 C 0.8069(13) -0.1028(13) 0.7665(4) 0.0469(16) Uani 1 1 d . U . . .
C46 C 0.8461(13) -0.2005(13) 0.7798(4) 0.0472(19) Uani 1 1 d . U . . .
H46A H 0.804436 -0.217851 0.796610 0.071 Uiso 1 1 calc R U . . .
H46B H 0.909417 -0.201983 0.785853 0.071 Uiso 1 1 calc R U . . .
H46C H 0.850160 -0.245773 0.765777 0.071 Uiso 1 1 calc R U . . .
C47 C 0.8738(13) -0.0678(13) 0.7420(4) 0.0473(19) Uani 1 1 d . U . . .
H47A H 0.882583 -0.109469 0.726761 0.071 Uiso 1 1 calc R U . . .
H47B H 0.935175 -0.068521 0.749324 0.071 Uiso 1 1 calc R U . . .
H47C H 0.846678 -0.002825 0.734245 0.071 Uiso 1 1 calc R U . . .
C48 C 0.7090(12) -0.0957(13) 0.7558(4) 0.0473(19) Uani 1 1 d . U . . .
H48A H 0.715376 -0.125452 0.738009 0.071 Uiso 1 1 calc R U . . .
H48B H 0.679032 -0.028689 0.752141 0.071 Uiso 1 1 calc R U . . .
H48C H 0.669831 -0.128375 0.770487 0.071 Uiso 1 1 calc R U . . .
C49 C 0.8085(12) 0.2010(12) 0.7709(3) 0.0413(15) Uani 1 1 d . U . . .
C50 C 0.8412(12) 0.2406(12) 0.7411(3) 0.0419(18) Uani 1 1 d . U . . .
H50A H 0.841155 0.194473 0.727571 0.063 Uiso 1 1 calc R U . . .
H50B H 0.905460 0.252997 0.741156 0.063 Uiso 1 1 calc R U . . .
H50C H 0.798225 0.299939 0.735123 0.063 Uiso 1 1 calc R U . . .
C51 C 0.7057(11) 0.1872(12) 0.7718(4) 0.0415(18) Uani 1 1 d . U . . .
H51A H 0.665596 0.247412 0.764960 0.062 Uiso 1 1 calc R U . . .
H51B H 0.683915 0.166636 0.791622 0.062 Uiso 1 1 calc R U . . .
H51C H 0.701972 0.138845 0.759450 0.062 Uiso 1 1 calc R U . . .
C52 C 0.8181(12) 0.2667(12) 0.7929(3) 0.0418(18) Uani 1 1 d . U . . .
H52A H 0.883142 0.278401 0.791257 0.063 Uiso 1 1 calc R U . . .
H52B H 0.803403 0.236747 0.812362 0.063 Uiso 1 1 calc R U . . .
H52C H 0.774041 0.327180 0.789302 0.063 Uiso 1 1 calc R U . . .
C61 C 0.3309(10) -0.0859(11) 0.9012(3) 0.0356(14) Uani 1 1 d . U . . .
C62 C 0.2746(10) -0.0057(11) 0.9147(3) 0.0370(17) Uani 1 1 d . U . . .
H62A H 0.310229 0.010337 0.929468 0.055 Uiso 1 1 calc R U . . .
H62B H 0.215128 -0.022832 0.923692 0.055 Uiso 1 1 calc R U . . .
H62C H 0.260672 0.049215 0.900163 0.055 Uiso 1 1 calc R U . . .
C63 C 0.3603(10) -0.1720(11) 0.9229(3) 0.0359(17) Uani 1 1 d . U . . .
H63A H 0.395955 -0.224575 0.912787 0.054 Uiso 1 1 calc R U . . .
H63B H 0.303790 -0.190999 0.933427 0.054 Uiso 1 1 calc R U . . .
H63C H 0.400310 -0.155842 0.936428 0.054 Uiso 1 1 calc R U . . .
C64 C 0.2718(10) -0.1149(11) 0.8792(3) 0.0361(17) Uani 1 1 d . U . . .
H64A H 0.246228 -0.058621 0.866324 0.054 Uiso 1 1 calc R U . . .
H64B H 0.219568 -0.142629 0.889509 0.054 Uiso 1 1 calc R U . . .
H64C H 0.312389 -0.161719 0.867910 0.054 Uiso 1 1 calc R U . . .
C65 C 0.5399(11) -0.2869(11) 0.8501(3) 0.0355(14) Uani 1 1 d . U . . .
C66 C 0.5642(11) -0.3757(11) 0.8714(3) 0.0362(17) Uani 1 1 d . U . . .
H66A H 0.605208 -0.425985 0.861526 0.054 Uiso 1 1 calc R U . . .
H66B H 0.505742 -0.397273 0.879443 0.054 Uiso 1 1 calc R U . . .
H66C H 0.597095 -0.360951 0.886994 0.054 Uiso 1 1 calc R U . . .
C67 C 0.4658(10) -0.2977(11) 0.8300(3) 0.0363(17) Uani 1 1 d . U . . .
H67A H 0.448051 -0.237854 0.817595 0.054 Uiso 1 1 calc R U . . .
H67B H 0.409510 -0.313637 0.841481 0.054 Uiso 1 1 calc R U . . .
H67C H 0.492682 -0.348507 0.817988 0.054 Uiso 1 1 calc R U . . .
C68 C 0.6295(10) -0.2644(11) 0.8326(3) 0.0349(17) Uani 1 1 d . U . . .
H68A H 0.672256 -0.249082 0.845452 0.052 Uiso 1 1 calc R U . . .
H68B H 0.612416 -0.209961 0.818078 0.052 Uiso 1 1 calc R U . . .
H68C H 0.661273 -0.319708 0.823061 0.052 Uiso 1 1 calc R U . . .
C69 C 0.4273(11) 0.0161(11) 0.8101(3) 0.0374(14) Uani 1 1 d . U . . .
C70 C 0.4055(11) -0.0128(11) 0.7827(3) 0.0383(17) Uani 1 1 d . U . . .
H70A H 0.460213 -0.056913 0.775184 0.057 Uiso 1 1 calc R U . . .
H70B H 0.391480 0.043550 0.768646 0.057 Uiso 1 1 calc R U . . .
H70C H 0.350464 -0.044132 0.786215 0.057 Uiso 1 1 calc R U . . .
C71 C 0.5154(11) 0.0626(11) 0.8051(3) 0.0387(17) Uani 1 1 d . U . . .
H71A H 0.526261 0.085983 0.822868 0.058 Uiso 1 1 calc R U . . .
H71B H 0.505374 0.115897 0.789801 0.058 Uiso 1 1 calc R U . . .
H71C H 0.570646 0.015710 0.799395 0.058 Uiso 1 1 calc R U . . .
C72 C 0.3439(11) 0.0894(11) 0.8231(3) 0.0385(17) Uani 1 1 d . U . . .
H72A H 0.285814 0.062741 0.825634 0.058 Uiso 1 1 calc R U . . .
H72B H 0.334075 0.148390 0.809903 0.058 Uiso 1 1 calc R U . . .
H72C H 0.359573 0.102680 0.841703 0.058 Uiso 1 1 calc R U . . .
C81 C 0.0994(13) 0.3968(14) 0.9764(4) 0.0502(16) Uani 1 1 d . U . . .
H81A H 0.060553 0.456441 0.982447 0.060 Uiso 1 1 calc R U . . .
H81B H 0.109818 0.350951 0.993945 0.060 Uiso 1 1 calc R U . . .
C82 C 0.1914(13) 0.4163(13) 0.9636(4) 0.0502(15) Uani 1 1 d . U . . .
H82A H 0.226214 0.433912 0.978547 0.060 Uiso 1 1 calc R U . . .
H82B H 0.229343 0.358011 0.956418 0.060 Uiso 1 1 calc R U . . .
C83 C 0.2670(13) 0.5190(13) 0.9290(4) 0.0504(14) Uani 1 1 d . U . . .
H83A H 0.310033 0.465429 0.920697 0.061 Uiso 1 1 calc R U . . .
H83B H 0.298918 0.538352 0.944280 0.061 Uiso 1 1 calc R U . . .
C84 C 0.2453(13) 0.5981(14) 0.9068(4) 0.0505(14) Uani 1 1 d . U . . .
H84A H 0.198539 0.649425 0.914989 0.061 Uiso 1 1 calc R U . . .
H84B H 0.303576 0.623434 0.900139 0.061 Uiso 1 1 calc R U . . .
C85 C 0.1947(13) 0.6443(13) 0.8605(4) 0.0509(15) Uani 1 1 d . U . . .
H85A H 0.252568 0.671987 0.855934 0.061 Uiso 1 1 calc R U . . .
H85B H 0.142209 0.695258 0.866197 0.061 Uiso 1 1 calc R U . . .
C86 C 0.1715(13) 0.6082(14) 0.8345(4) 0.0510(16) Uani 1 1 d . U . . .
H86A H 0.161967 0.661964 0.818995 0.061 Uiso 1 1 calc R U . . .
H86B H 0.226898 0.561498 0.828035 0.061 Uiso 1 1 calc R U . . .
C87 C 0.0045(11) 0.6390(13) 0.8335(4) 0.0436(14) Uani 1 1 d . U . . .
H87A H 0.000585 0.659277 0.812630 0.052 Uiso 1 1 calc R U . . .
H87B H 0.012154 0.694507 0.842700 0.052 Uiso 1 1 calc R U . . .
C88 C -0.0864(12) 0.6079(13) 0.8458(3) 0.0435(13) Uani 1 1 d . U . . .
H88A H -0.141391 0.658308 0.840865 0.052 Uiso 1 1 calc R U . . .
H88B H -0.092943 0.549625 0.837839 0.052 Uiso 1 1 calc R U . . .
C89 C -0.1767(11) 0.5980(12) 0.8906(3) 0.0429(12) Uani 1 1 d . U . . .
H89A H -0.210260 0.551631 0.884423 0.051 Uiso 1 1 calc R U . . .
H89B H -0.213541 0.662691 0.885780 0.051 Uiso 1 1 calc R U . . .
C90 C -0.1668(12) 0.5790(12) 0.9219(3) 0.0426(12) Uani 1 1 d . U . . .
H90A H -0.136019 0.627883 0.927975 0.051 Uiso 1 1 calc R U . . .
H90B H -0.230531 0.583950 0.932219 0.051 Uiso 1 1 calc R U . . .
C91 C -0.1106(12) 0.4695(12) 0.9599(3) 0.0426(13) Uani 1 1 d . U . . .
H91A H -0.175878 0.475715 0.969184 0.051 Uiso 1 1 calc R U . . .
H91B H -0.078910 0.515356 0.967237 0.051 Uiso 1 1 calc R U . . .
C92 C -0.0568(12) 0.3694(12) 0.9671(4) 0.0427(14) Uani 1 1 d . U . . .
H92A H -0.063113 0.351854 0.988197 0.051 Uiso 1 1 calc R U . . .
H92B H -0.085376 0.324956 0.958007 0.051 Uiso 1 1 calc R U . . .
C93 C 0.0858(13) 0.2548(13) 0.9570(4) 0.0463(15) Uani 1 1 d . U . . .
H93A H 0.062569 0.219376 0.974882 0.056 Uiso 1 1 calc R U . . .
H93B H 0.155667 0.244827 0.956622 0.056 Uiso 1 1 calc R U . . .
C94 C 0.0583(13) 0.2151(13) 0.9310(4) 0.0462(14) Uani 1 1 d . U . . .
H94A H 0.079284 0.145242 0.932697 0.055 Uiso 1 1 calc R U . . .
H94B H -0.011307 0.229752 0.930033 0.055 Uiso 1 1 calc R U . . .
C95 C 0.0894(13) 0.2165(13) 0.8813(4) 0.0457(13) Uani 1 1 d . U . . .
H95A H 0.021487 0.229984 0.877543 0.055 Uiso 1 1 calc R U . . .
H95B H 0.110964 0.146744 0.884231 0.055 Uiso 1 1 calc R U . . .
C96 C 0.1466(13) 0.2594(12) 0.8562(4) 0.0456(13) Uani 1 1 d . U . . .
H96A H 0.212259 0.255186 0.861303 0.055 Uiso 1 1 calc R U . . .
H96B H 0.148707 0.224328 0.839408 0.055 Uiso 1 1 calc R U . . .
C97 C 0.1523(12) 0.4009(12) 0.8261(4) 0.0457(14) Uani 1 1 d . U . . .
H97A H 0.163743 0.361602 0.809929 0.055 Uiso 1 1 calc R U . . .
H97B H 0.214388 0.408530 0.831700 0.055 Uiso 1 1 calc R U . . .
C98 C 0.0932(13) 0.4982(12) 0.8167(4) 0.0459(15) Uani 1 1 d . U . . .
H98A H 0.121706 0.525107 0.798204 0.055 Uiso 1 1 calc R U . . .
H98B H 0.028470 0.490618 0.813651 0.055 Uiso 1 1 calc R U . . .
C101 C 0.6783(12) 0.6179(12) 0.7341(3) 0.0397(15) Uani 1 1 d . U . . .
C102 C 0.7384(12) 0.6778(12) 0.7140(3) 0.0399(18) Uani 1 1 d . U . . .
H2D H 0.775011 0.639328 0.699593 0.060 Uiso 1 1 calc R U . . .
H2E H 0.781749 0.700021 0.725136 0.060 Uiso 1 1 calc R U . . .
H2F H 0.697133 0.732545 0.704348 0.060 Uiso 1 1 calc R U . . .
C103 C 0.7375(12) 0.5344(11) 0.7496(3) 0.0408(18) Uani 1 1 d . U . . .
H3D H 0.776918 0.495896 0.735692 0.061 Uiso 1 1 calc R U . . .
H3E H 0.696428 0.495996 0.761680 0.061 Uiso 1 1 calc R U . . .
H3F H 0.778237 0.556126 0.761786 0.061 Uiso 1 1 calc R U . . .
C104 C 0.6176(12) 0.6787(12) 0.7550(3) 0.0405(18) Uani 1 1 d . U . . .
H4D H 0.575772 0.641320 0.767147 0.061 Uiso 1 1 calc R U . . .
H4E H 0.579312 0.733575 0.744418 0.061 Uiso 1 1 calc R U . . .
H4F H 0.658170 0.700797 0.767148 0.061 Uiso 1 1 calc R U . . .
C105 C 0.5206(11) 0.4397(10) 0.6901(3) 0.0364(14) Uani 1 1 d . U . . .
C106 C 0.6228(11) 0.4019(11) 0.6796(3) 0.0377(17) Uani 1 1 d . U . . .
H6D H 0.633981 0.332292 0.681471 0.057 Uiso 1 1 calc R U . . .
H6E H 0.665959 0.422320 0.691285 0.057 Uiso 1 1 calc R U . . .
H6F H 0.634263 0.426650 0.659426 0.057 Uiso 1 1 calc R U . . .
C107 C 0.4996(11) 0.4041(10) 0.7215(3) 0.0367(17) Uani 1 1 d . U . . .
H7D H 0.437036 0.437077 0.728396 0.055 Uiso 1 1 calc R U . . .
H7E H 0.547845 0.416572 0.732994 0.055 Uiso 1 1 calc R U . . .
H7F H 0.500401 0.335582 0.723455 0.055 Uiso 1 1 calc R U . . .
C108 C 0.4522(11) 0.4076(10) 0.6720(3) 0.0369(17) Uani 1 1 d . U . . .
H8D H 0.462508 0.433021 0.651845 0.055 Uiso 1 1 calc R U . . .
H8E H 0.386748 0.431294 0.679083 0.055 Uiso 1 1 calc R U . . .
H8F H 0.463851 0.338052 0.673713 0.055 Uiso 1 1 calc R U . . .
C109 C 0.3487(12) 0.6826(12) 0.7347(3) 0.0409(15) Uani 1 1 d . U . . .
C110 C 0.3069(12) 0.6374(12) 0.7626(3) 0.0417(18) Uani 1 1 d . U . . .
H10D H 0.237766 0.656566 0.763651 0.062 Uiso 1 1 calc R U . . .
H10E H 0.331681 0.658238 0.778812 0.062 Uiso 1 1 calc R U . . .
H10F H 0.324106 0.568092 0.763385 0.062 Uiso 1 1 calc R U . . .
C111 C 0.2950(12) 0.6713(12) 0.7097(3) 0.0413(18) Uani 1 1 d . U . . .
H11D H 0.298689 0.603576 0.708383 0.062 Uiso 1 1 calc R U . . .
H11E H 0.322906 0.701012 0.691834 0.062 Uiso 1 1 calc R U . . .
H11F H 0.228494 0.701981 0.712825 0.062 Uiso 1 1 calc R U . . .
C112 C 0.3519(12) 0.7838(11) 0.7366(3) 0.0419(18) Uani 1 1 d . U . . .
H12D H 0.383451 0.810351 0.718823 0.063 Uiso 1 1 calc R U . . .
H12E H 0.387193 0.787836 0.752974 0.063 Uiso 1 1 calc R U . . .
H12F H 0.287251 0.819769 0.739201 0.063 Uiso 1 1 calc R U . . .
C122 C 0.2190(12) 0.7242(12) 0.6255(4) 0.0414(15) Uani 1 1 d . U . . .
C123 C 0.3166(12) 0.6657(11) 0.6198(4) 0.0423(18) Uani 1 1 d . U . . .
H23D H 0.344444 0.641575 0.638176 0.063 Uiso 1 1 calc R U . . .
H23E H 0.356937 0.705509 0.608052 0.063 Uiso 1 1 calc R U . . .
H23F H 0.311770 0.612233 0.609651 0.063 Uiso 1 1 calc R U . . .
C124 C 0.1601(12) 0.6626(12) 0.6450(4) 0.0415(18) Uani 1 1 d . U . . .
H24D H 0.098204 0.700788 0.650250 0.062 Uiso 1 1 calc R U . . .
H24E H 0.192640 0.636912 0.662468 0.062 Uiso 1 1 calc R U . . .
H24F H 0.151157 0.610166 0.634978 0.062 Uiso 1 1 calc R U . . .
C125 C 0.1766(12) 0.7607(12) 0.5976(3) 0.0419(18) Uani 1 1 d . U . . .
H25D H 0.166250 0.707170 0.588267 0.063 Uiso 1 1 calc R U . . .
H25E H 0.219796 0.795345 0.585002 0.063 Uiso 1 1 calc R U . . .
H25F H 0.115939 0.803430 0.601051 0.063 Uiso 1 1 calc R U . . .
C126 C 0.1650(11) 0.9873(12) 0.6767(4) 0.0402(15) Uani 1 1 d . U . . .
C127 C 0.1141(11) 0.9089(12) 0.6922(4) 0.0405(18) Uani 1 1 d . U . . .
H27D H 0.056068 0.937849 0.702856 0.061 Uiso 1 1 calc R U . . .
H27E H 0.155833 0.866991 0.705660 0.061 Uiso 1 1 calc R U . . .
H27F H 0.097902 0.871922 0.678057 0.061 Uiso 1 1 calc R U . . .
C128 C 0.1035(11) 1.0449(12) 0.6539(4) 0.0407(18) Uani 1 1 d . U . . .
H28D H 0.086112 1.002222 0.641718 0.061 Uiso 1 1 calc R U . . .
H28E H 0.138618 1.089621 0.642141 0.061 Uiso 1 1 calc R U . . .
H28F H 0.046054 1.080265 0.663243 0.061 Uiso 1 1 calc R U . . .
C129 C 0.1893(11) 1.0473(12) 0.6980(3) 0.0406(18) Uani 1 1 d . U . . .
H29D H 0.131058 1.085757 0.705837 0.061 Uiso 1 1 calc R U . . .
H29E H 0.231258 1.089191 0.688219 0.061 Uiso 1 1 calc R U . . .
H29F H 0.221331 1.005706 0.713681 0.061 Uiso 1 1 calc R U . . .
C130 C 0.2984(11) 1.0128(12) 0.5848(3) 0.0385(15) Uani 1 1 d . U . . .
C131 C 0.3996(11) 0.9756(12) 0.5760(3) 0.0394(17) Uani 1 1 d . U . . .
H31D H 0.424472 1.022803 0.562027 0.059 Uiso 1 1 calc R U . . .
H31E H 0.404367 0.916662 0.567367 0.059 Uiso 1 1 calc R U . . .
H31F H 0.436381 0.962779 0.593007 0.059 Uiso 1 1 calc R U . . .
C132 C 0.2889(12) 1.1047(11) 0.5975(3) 0.0387(17) Uani 1 1 d . U . . .
H32D H 0.315070 1.092017 0.616333 0.058 Uiso 1 1 calc R U . . .
H32E H 0.221884 1.134418 0.599644 0.058 Uiso 1 1 calc R U . . .
H32F H 0.323686 1.147543 0.584682 0.058 Uiso 1 1 calc R U . . .
C133 C 0.2355(12) 1.0243(12) 0.5597(3) 0.0393(18) Uani 1 1 d . U . . .
H33D H 0.168824 1.039476 0.566873 0.059 Uiso 1 1 calc R U . . .
H33E H 0.246854 0.964891 0.550916 0.059 Uiso 1 1 calc R U . . .
H33F H 0.250598 1.075778 0.545335 0.059 Uiso 1 1 calc R U . . .
C141 C 0.5252(11) 1.0532(11) 0.6848(3) 0.0377(14) Uani 1 1 d . U . . .
C142 C 0.5097(11) 0.9593(11) 0.7018(3) 0.0384(17) Uani 1 1 d . U . . .
H42D H 0.558684 0.937586 0.715470 0.058 Uiso 1 1 calc R U . . .
H42E H 0.513245 0.911593 0.688593 0.058 Uiso 1 1 calc R U . . .
H42F H 0.447141 0.968477 0.712391 0.058 Uiso 1 1 calc R U . . .
C143 C 0.4385(11) 1.0962(11) 0.6673(3) 0.0388(17) Uani 1 1 d . U . . .
H43D H 0.381092 1.104592 0.680419 0.058 Uiso 1 1 calc R U . . .
H43E H 0.432615 1.053244 0.653417 0.058 Uiso 1 1 calc R U . . .
H43F H 0.446965 1.157882 0.657066 0.058 Uiso 1 1 calc R U . . .
C144 C 0.5407(11) 1.1223(11) 0.7048(3) 0.0379(17) Uani 1 1 d . U . . .
H44D H 0.559443 1.178365 0.693308 0.057 Uiso 1 1 calc R U . . .
H44E H 0.590813 1.091375 0.717314 0.057 Uiso 1 1 calc R U . . .
H44F H 0.481853 1.141861 0.716507 0.057 Uiso 1 1 calc R U . . .
C145 C 0.6082(12) 1.1573(11) 0.5953(3) 0.0362(14) Uani 1 1 d . U . . .
C146 C 0.6900(11) 1.1356(11) 0.5728(3) 0.0364(17) Uani 1 1 d . U . . .
H46D H 0.701079 1.194913 0.561443 0.055 Uiso 1 1 calc R U . . .
H46E H 0.674586 1.093315 0.560052 0.055 Uiso 1 1 calc R U . . .
H46F H 0.747282 1.104578 0.582328 0.055 Uiso 1 1 calc R U . . .
C147 C 0.6345(11) 1.2165(11) 0.6169(3) 0.0364(17) Uani 1 1 d . U . . .
H47D H 0.691528 1.181888 0.625987 0.055 Uiso 1 1 calc R U . . .
H47E H 0.582144 1.228189 0.631720 0.055 Uiso 1 1 calc R U . . .
H47F H 0.646745 1.277322 0.606906 0.055 Uiso 1 1 calc R U . . .
C148 C 0.5184(11) 1.2100(11) 0.5807(3) 0.0373(17) Uani 1 1 d . U . . .
H48D H 0.528076 1.273116 0.571948 0.056 Uiso 1 1 calc R U . . .
H48E H 0.464426 1.216759 0.595175 0.056 Uiso 1 1 calc R U . . .
H48F H 0.505747 1.173750 0.565858 0.056 Uiso 1 1 calc R U . . .
C149 C 0.8236(10) 0.9441(10) 0.6455(3) 0.0342(13) Uani 1 1 d . U . . .
C150 C 0.8432(10) 1.0202(10) 0.6631(3) 0.0344(16) Uani 1 1 d . U . . .
H50D H 0.783778 1.050079 0.672799 0.052 Uiso 1 1 calc R U . . .
H50E H 0.870327 1.068567 0.650124 0.052 Uiso 1 1 calc R U . . .
H50F H 0.887955 0.990166 0.677410 0.052 Uiso 1 1 calc R U . . .
C151 C 0.9108(10) 0.9174(11) 0.6246(3) 0.0346(16) Uani 1 1 d . U . . .
H51D H 0.966904 0.894546 0.635505 0.052 Uiso 1 1 calc R U . . .
H51E H 0.920275 0.973387 0.611226 0.052 Uiso 1 1 calc R U . . .
H51F H 0.901000 0.867223 0.613753 0.052 Uiso 1 1 calc R U . . .
C152 C 0.8022(11) 0.8587(10) 0.6658(3) 0.0341(16) Uani 1 1 d . U . . .
H52D H 0.859774 0.826256 0.674989 0.051 Uiso 1 1 calc R U . . .
H52E H 0.780327 0.814818 0.655003 0.051 Uiso 1 1 calc R U . . .
H52F H 0.752782 0.880074 0.680642 0.051 Uiso 1 1 calc R U . . .
C161 C 0.4229(12) 0.7152(12) 0.5211(3) 0.0426(16) Uani 1 1 d . U . . .
C162 C 0.3808(13) 0.8186(12) 0.5129(3) 0.0441(19) Uani 1 1 d . U . . .
H62D H 0.426915 0.858061 0.515113 0.066 Uiso 1 1 calc R U . . .
H62E H 0.323348 0.836903 0.525358 0.066 Uiso 1 1 calc R U . . .
H62F H 0.364852 0.827929 0.492792 0.066 Uiso 1 1 calc R U . . .
C163 C 0.5012(12) 0.6808(13) 0.4998(3) 0.0432(18) Uani 1 1 d . U . . .
H63D H 0.532530 0.616432 0.506739 0.065 Uiso 1 1 calc R U . . .
H63E H 0.547226 0.723323 0.497172 0.065 Uiso 1 1 calc R U . . .
H63F H 0.475357 0.680037 0.481330 0.065 Uiso 1 1 calc R U . . .
C164 C 0.3458(12) 0.6539(12) 0.5233(3) 0.0431(18) Uani 1 1 d . U . . .
H64D H 0.320970 0.658143 0.504413 0.065 Uiso 1 1 calc R U . . .
H64E H 0.294250 0.676914 0.537262 0.065 Uiso 1 1 calc R U . . .
H64F H 0.373230 0.587545 0.529536 0.065 Uiso 1 1 calc R U . . .
C165 C 0.6399(14) 0.5281(12) 0.5701(4) 0.0467(17) Uani 1 1 d . U . . .
C166 C 0.6255(13) 0.4728(12) 0.5465(4) 0.048(2) Uani 1 1 d . U . . .
H66D H 0.675386 0.477669 0.530905 0.073 Uiso 1 1 calc R U . . .
H66E H 0.563513 0.498814 0.538972 0.073 Uiso 1 1 calc R U . . .
H66F H 0.628092 0.405973 0.554098 0.073 Uiso 1 1 calc R U . . .
C167 C 0.7366(13) 0.4927(12) 0.5798(4) 0.048(2) Uani 1 1 d . U . . .
H67D H 0.748911 0.423063 0.582651 0.072 Uiso 1 1 calc R U . . .
H67E H 0.741566 0.517018 0.597940 0.072 Uiso 1 1 calc R U . . .
H67F H 0.783291 0.514555 0.565168 0.072 Uiso 1 1 calc R U . . .
C168 C 0.5617(13) 0.5200(12) 0.5947(4) 0.048(2) Uani 1 1 d . U . . .
H68D H 0.504065 0.565594 0.589834 0.072 Uiso 1 1 calc R U . . .
H68E H 0.583179 0.533947 0.612514 0.072 Uiso 1 1 calc R U . . .
H68F H 0.548300 0.455471 0.597378 0.072 Uiso 1 1 calc R U . . .
C169 C 0.6703(12) 0.8468(11) 0.5379(3) 0.0359(14) Uani 1 1 d . U . . .
C170 C 0.6999(11) 0.8548(10) 0.5667(3) 0.0364(17) Uani 1 1 d . U . . .
H70D H 0.753404 0.888257 0.564445 0.055 Uiso 1 1 calc R U . . .
H70E H 0.718991 0.791108 0.576879 0.055 Uiso 1 1 calc R U . . .
H70F H 0.646831 0.890300 0.577862 0.055 Uiso 1 1 calc R U . . .
C171 C 0.6425(11) 0.9437(10) 0.5210(3) 0.0367(17) Uani 1 1 d . U . . .
H71D H 0.697462 0.975095 0.517538 0.055 Uiso 1 1 calc R U . . .
H71E H 0.591441 0.982419 0.531915 0.055 Uiso 1 1 calc R U . . .
H71F H 0.620691 0.936024 0.502497 0.055 Uiso 1 1 calc R U . . .
C172 C 0.7462(12) 0.7849(11) 0.5204(3) 0.0371(17) Uani 1 1 d . U . . .
H72D H 0.723759 0.782159 0.501599 0.056 Uiso 1 1 calc R U . . .
H72E H 0.759844 0.720616 0.530606 0.056 Uiso 1 1 calc R U . . .
H72F H 0.803959 0.811965 0.517691 0.056 Uiso 1 1 calc R U . . .
C181 C 0.7501(12) 0.6004(13) 0.4564(4) 0.0443(15) Uani 1 1 d . U . . .
H81C H 0.741525 0.670094 0.456449 0.053 Uiso 1 1 calc R U . . .
H81D H 0.715243 0.575236 0.474018 0.053 Uiso 1 1 calc R U . . .
C182 C 0.7056(12) 0.5809(13) 0.4304(3) 0.0440(14) Uani 1 1 d . U . . .
H82C H 0.718129 0.511828 0.428801 0.053 Uiso 1 1 calc R U . . .
H82D H 0.636231 0.603624 0.432177 0.053 Uiso 1 1 calc R U . . .
C183 C 0.7028(12) 0.6245(12) 0.3802(3) 0.0436(13) Uani 1 1 d . U . . .
H83C H 0.633555 0.646883 0.383021 0.052 Uiso 1 1 calc R U . . .
H83D H 0.714661 0.557953 0.375725 0.052 Uiso 1 1 calc R U . . .
C184 C 0.7458(12) 0.6879(12) 0.3556(4) 0.0437(13) Uani 1 1 d . U . . .
H84C H 0.709141 0.697273 0.338393 0.052 Uiso 1 1 calc R U . . .
H84D H 0.747212 0.750711 0.361538 0.052 Uiso 1 1 calc R U . . .
C185 C 0.8862(12) 0.6836(13) 0.3254(3) 0.0438(14) Uani 1 1 d . U . . .
H85C H 0.897648 0.744791 0.330187 0.053 Uiso 1 1 calc R U . . .
H85D H 0.844828 0.696769 0.309208 0.053 Uiso 1 1 calc R U . . .
C186 C 0.9796(12) 0.6202(13) 0.3170(4) 0.0437(15) Uani 1 1 d . U . . .
H86C H 0.967818 0.556935 0.314296 0.052 Uiso 1 1 calc R U . . .
H86D H 1.007226 0.648122 0.298526 0.052 Uiso 1 1 calc R U . . .
C187 C 1.1214(12) 0.5210(11) 0.3359(4) 0.0411(14) Uani 1 1 d . U . . .
H87C H 1.176611 0.523917 0.346371 0.049 Uiso 1 1 calc R U . . .
H87D H 1.143091 0.517112 0.315347 0.049 Uiso 1 1 calc R U . . .
C188 C 1.0807(13) 0.4337(11) 0.3481(3) 0.0411(13) Uani 1 1 d . U . . .
H88C H 1.019945 0.435787 0.339718 0.049 Uiso 1 1 calc R U . . .
H88D H 1.125083 0.375681 0.343046 0.049 Uiso 1 1 calc R U . . .
C189 C 1.0702(12) 0.3386(11) 0.3925(3) 0.0407(12) Uani 1 1 d . U . . .
H89C H 1.131251 0.297901 0.387017 0.049 Uiso 1 1 calc R U . . .
H89D H 1.018263 0.310373 0.387061 0.049 Uiso 1 1 calc R U . . .
C190 C 1.0607(12) 0.3446(11) 0.4241(3) 0.0405(12) Uani 1 1 d . U . . .
H90C H 1.065762 0.279996 0.434632 0.049 Uiso 1 1 calc R U . . .
H90D H 1.112601 0.373164 0.429365 0.049 Uiso 1 1 calc R U . . .
C191 C 0.9604(12) 0.4061(11) 0.4618(3) 0.0407(13) Uani 1 1 d . U . . .
H91C H 1.009026 0.438167 0.467500 0.049 Uiso 1 1 calc R U . . .
H91D H 0.968253 0.341277 0.472285 0.049 Uiso 1 1 calc R U . . .
C192 C 0.8633(12) 0.4608(11) 0.4693(3) 0.0409(14) Uani 1 1 d . U . . .
H92C H 0.815964 0.430773 0.461895 0.049 Uiso 1 1 calc R U . . .
H92D H 0.851875 0.455947 0.490464 0.049 Uiso 1 1 calc R U . . .
C193 C 0.8938(12) 0.6136(12) 0.4763(4) 0.0431(14) Uani 1 1 d . U . . .
H93C H 0.853650 0.621283 0.494487 0.052 Uiso 1 1 calc R U . . .
H93D H 0.955752 0.574544 0.481256 0.052 Uiso 1 1 calc R U . . .
C194 C 0.9093(12) 0.7096(12) 0.4627(4) 0.0429(13) Uani 1 1 d . U . . .
H94C H 0.851041 0.745567 0.454090 0.051 Uiso 1 1 calc R U . . .
H94D H 0.925347 0.746023 0.477278 0.051 Uiso 1 1 calc R U . . .
C195 C 1.0117(12) 0.7809(12) 0.4281(4) 0.0424(12) Uani 1 1 d . U . . .
H95C H 1.027062 0.815543 0.443307 0.051 Uiso 1 1 calc R U . . .
H95D H 0.957596 0.821146 0.418372 0.051 Uiso 1 1 calc R U . . .
C196 C 1.0941(12) 0.7636(13) 0.4071(3) 0.0421(12) Uani 1 1 d . U . . .
H96C H 1.116079 0.823764 0.400035 0.051 Uiso 1 1 calc R U . . .
H96D H 1.146818 0.718564 0.416218 0.051 Uiso 1 1 calc R U . . .
C197 C 1.1408(12) 0.7033(12) 0.3620(3) 0.0418(13) Uani 1 1 d . U . . .
H97C H 1.185714 0.645105 0.368649 0.050 Uiso 1 1 calc R U . . .
H97D H 1.175672 0.756637 0.357688 0.050 Uiso 1 1 calc R U . . .
C198 C 1.0954(12) 0.6891(12) 0.3356(4) 0.0418(14) Uani 1 1 d . U . . .
H98C H 1.049595 0.747735 0.329986 0.050 Uiso 1 1 calc R U . . .
H98D H 1.145311 0.680738 0.319640 0.050 Uiso 1 1 calc R U . . .
C201 C 0.513(4) 0.517(3) 0.9813(6) 0.146(5) Uani 0.5 1 d G U P A -1
C202 C 0.564(4) 0.427(3) 0.9899(8) 0.146(5) Uani 0.5 1 d DG U P A -1
H202 H 0.608235 0.394050 0.976669 0.175 Uiso 0.5 1 calc R U P A -1
C203 C 0.549(4) 0.385(3) 1.0179(9) 0.146(5) Uani 0.5 1 d G U P A -1
H203 H 0.583360 0.322925 1.023768 0.175 Uiso 0.5 1 calc R U P A -1
C204 C 0.484(4) 0.432(4) 1.0373(6) 0.146(5) Uani 0.5 1 d G U P A -1
H204 H 0.473793 0.403474 1.056396 0.175 Uiso 0.5 1 calc R U P A -1
C205 C 0.434(4) 0.522(4) 1.0287(7) 0.146(5) Uani 0.5 1 d G U P A -1
H205 H 0.389102 0.555149 1.041926 0.175 Uiso 0.5 1 calc R U P A -1
C206 C 0.448(4) 0.565(3) 1.0007(8) 0.146(5) Uani 0.5 1 d DG U P A -1
H206 H 0.413977 0.626276 0.994827 0.175 Uiso 0.5 1 calc R U P A -1
C207 C 0.519(5) 0.556(4) 0.9502(6) 0.146(5) Uani 0.5 1 d D U P A -1
H7G H 0.479613 0.619752 0.947725 0.219 Uiso 0.5 1 calc R U P A -1
H7H H 0.584687 0.559620 0.943552 0.219 Uiso 0.5 1 calc R U P A -1
H7I H 0.495647 0.514365 0.938818 0.219 Uiso 0.5 1 calc R U P A -1
C301 C 0.989(3) -0.006(3) 0.5158(7) 0.117(5) Uani 0.5 1 d G U P B -1
C302 C 0.913(3) 0.065(3) 0.5083(8) 0.117(5) Uani 0.5 1 d DG U P B -1
H302 H 0.860711 0.080255 0.521964 0.140 Uiso 0.5 1 calc R U P B -1
C303 C 0.913(3) 0.115(3) 0.4809(9) 0.117(5) Uani 0.5 1 d G U P B -1
H303 H 0.861072 0.163631 0.475783 0.140 Uiso 0.5 1 calc R U P B -1
C304 C 0.990(3) 0.093(3) 0.4609(7) 0.117(5) Uani 0.5 1 d G U P B -1
H304 H 0.989701 0.126788 0.442196 0.140 Uiso 0.5 1 calc R U P B -1
C305 C 1.066(3) 0.022(3) 0.4684(7) 0.117(5) Uani 0.5 1 d G U P B -1
H305 H 1.117968 0.006567 0.454790 0.140 Uiso 0.5 1 calc R U P B -1
C306 C 1.066(3) -0.028(3) 0.4959(8) 0.117(5) Uani 0.5 1 d DG U P B -1
H306 H 1.117610 -0.076810 0.500971 0.140 Uiso 0.5 1 calc R U P B -1
C307 C 0.990(4) -0.058(4) 0.5456(7) 0.117(5) Uani 0.5 1 d D U P B -1
H7J H 1.048490 -0.105321 0.547184 0.175 Uiso 0.5 1 calc R U P B -1
H7K H 0.987310 -0.012246 0.559498 0.175 Uiso 0.5 1 calc R U P B -1
H7L H 0.935260 -0.089104 0.549510 0.175 Uiso 0.5 1 calc R U P B -1
C401 C 0.1046(7) 0.4429(6) 0.7440(3) 0.059(2) Uani 1 1 d G U . . .
C402 C 0.0504(7) 0.3766(7) 0.7565(3) 0.059(2) Uani 1 1 d DG U . . .
H402 H -0.015912 0.395789 0.760514 0.071 Uiso 1 1 calc R U . . .
C403 C 0.0933(9) 0.2823(7) 0.7632(3) 0.059(2) Uani 1 1 d G U . . .
H403 H 0.056250 0.236983 0.771717 0.071 Uiso 1 1 calc R U . . .
C404 C 0.1903(9) 0.2543(6) 0.7573(3) 0.059(2) Uani 1 1 d G U . . .
H404 H 0.219605 0.189809 0.761857 0.071 Uiso 1 1 calc R U . . .
C405 C 0.2445(7) 0.3206(8) 0.7448(3) 0.059(2) Uani 1 1 d G U . . .
H405 H 0.310802 0.301439 0.740794 0.071 Uiso 1 1 calc R U . . .
C406 C 0.2016(7) 0.4149(7) 0.7381(3) 0.059(2) Uani 1 1 d DG U . . .
H406 H 0.238642 0.460246 0.729590 0.071 Uiso 1 1 calc R U . . .
C407 C 0.0581(10) 0.5439(7) 0.7361(4) 0.060(2) Uani 1 1 d D U . . .
H7M H 0.106141 0.580823 0.727617 0.089 Uiso 1 1 calc R U . . .
H7N H 0.011359 0.546381 0.722196 0.089 Uiso 1 1 calc R U . . .
H7O H 0.026421 0.570663 0.753430 0.089 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 O21 2.110(10) . ?
U1 O1 2.125(8) . ?
U1 O61 2.141(10) . ?
U1 O41 2.175(9) . ?
U1 S1 2.376(5) . ?
U2 O121 2.070(10) . ?
U2 O141 2.124(8) . ?
U2 O161 2.153(9) . ?
U2 O101 2.158(8) . ?
U2 S2 2.396(5) . ?
Si1 O1 1.608(9) . ?
Si1 O4 1.613(11) . ?
Si1 O3 1.625(10) . ?
Si1 O2 1.628(13) . ?
Si2 O21 1.606(11) . ?
Si2 O23 1.628(11) . ?
Si2 O24 1.629(10) . ?
Si2 O22 1.632(11) . ?
Si3 O41 1.624(11) . ?
Si3 O44 1.631(11) . ?
Si3 O42 1.643(12) . ?
Si3 O43 1.657(12) . ?
Si4 O61 1.616(10) . ?
Si4 O63 1.623(11) . ?
Si4 O64 1.627(11) . ?
Si4 O62 1.627(10) . ?
Si5 O101 1.591(9) . ?
Si5 O102 1.627(12) . ?
Si5 O103 1.640(11) . ?
Si5 O104 1.640(11) . ?
Si6 O123 1.629(12) . ?
Si6 O124 1.637(11) . ?
Si6 O122 1.649(10) . ?
Si6 O121 1.649(10) . ?
Si7 O141 1.608(9) . ?
Si7 O143 1.631(10) . ?
Si7 O144 1.637(11) . ?
Si7 O142 1.640(11) . ?
Si8 O161 1.611(9) . ?
Si8 O164 1.620(10) . ?
Si8 O162 1.645(11) . ?
Si8 O163 1.656(12) . ?
K1 O83 2.715(12) . ?
K1 O86 2.827(12) . ?
K1 O82 2.828(12) . ?
K1 O84 2.862(12) . ?
K1 O85 2.868(12) . ?
K1 O81 2.883(12) . ?
K1 N2 2.995(13) . ?
K1 N1 3.030(14) . ?
K2 O183 2.708(12) . ?
K2 O182 2.812(11) . ?
K2 O186 2.828(12) . ?
K2 O181 2.871(12) . ?
K2 O185 2.880(11) . ?
K2 O184 2.896(11) . ?
K2 N4 2.990(14) . ?
K2 N3 3.062(13) . ?
O2 C1 1.430(19) . ?
O3 C5 1.463(18) . ?
O4 C9 1.448(18) . ?
O22 C21 1.431(17) . ?
O23 C25 1.430(18) . ?
O24 C29 1.433(17) . ?
O42 C45 1.47(2) . ?
O43 C41 1.453(19) . ?
O44 C49 1.44(2) . ?
O62 C61 1.432(17) . ?
O63 C65 1.441(18) . ?
O64 C69 1.437(18) . ?
O81 C82 1.41(2) . ?
O81 C83 1.43(2) . ?
O82 C84 1.38(2) . ?
O82 C85 1.40(2) . ?
O83 C88 1.425(19) . ?
O83 C89 1.451(19) . ?
O84 C90 1.40(2) . ?
O84 C91 1.411(19) . ?
O85 C94 1.41(2) . ?
O85 C95 1.42(2) . ?
O86 C97 1.40(2) . ?
O86 C96 1.43(2) . ?
O102 C101 1.444(18) . ?
O103 C105 1.431(17) . ?
O104 C109 1.43(2) . ?
O122 C122 1.420(19) . ?
O123 C126 1.441(18) . ?
O124 C130 1.439(17) . ?
O142 C141 1.417(18) . ?
O143 C145 1.430(17) . ?
O144 C149 1.414(18) . ?
O162 C161 1.429(18) . ?
O163 C165 1.422(19) . ?
O164 C169 1.471(18) . ?
O181 C183 1.427(19) . ?
O181 C182 1.429(19) . ?
O182 C185 1.419(19) . ?
O182 C184 1.47(2) . ?
O183 C188 1.406(19) . ?
O183 C189 1.413(18) . ?
O184 C191 1.405(19) . ?
O184 C190 1.419(19) . ?
O185 C195 1.40(2) . ?
O185 C194 1.445(19) . ?
O186 C197 1.433(19) . ?
O186 C196 1.444(18) . ?
N1 C81 1.47(2) . ?
N1 C92 1.49(2) . ?
N1 C93 1.50(2) . ?
N2 C98 1.44(2) . ?
N2 C86 1.47(2) . ?
N2 C87 1.469(19) . ?
N3 C181 1.42(2) . ?
N3 C192 1.46(2) . ?
N3 C193 1.50(2) . ?
N4 C186 1.45(2) . ?
N4 C198 1.45(2) . ?
N4 C187 1.51(2) . ?
C1 C4 1.48(2) . ?
C1 C2 1.48(3) . ?
C1 C3 1.51(2) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C7 1.50(2) . ?
C5 C6 1.51(2) . ?
C5 C8 1.52(2) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C11 1.52(2) . ?
C9 C10 1.52(2) . ?
C9 C12 1.53(2) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C21 C22 1.46(2) . ?
C21 C24 1.53(2) . ?
C21 C23 1.56(2) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C28 1.51(2) . ?
C25 C26 1.52(2) . ?
C25 C27 1.52(2) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C31 1.51(2) . ?
C29 C30 1.53(2) . ?
C29 C32 1.53(2) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C41 C43 1.47(2) . ?
C41 C44 1.51(2) . ?
C41 C42 1.55(3) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.49(2) . ?
C45 C48 1.53(2) . ?
C45 C47 1.53(2) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.51(2) . ?
C49 C52 1.53(2) . ?
C49 C51 1.53(2) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C61 C62 1.46(2) . ?
C61 C63 1.52(2) . ?
C61 C64 1.55(2) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.53(2) . ?
C65 C68 1.53(2) . ?
C65 C67 1.54(2) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C70 1.49(2) . ?
C69 C71 1.54(2) . ?
C69 C72 1.57(2) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C81 C82 1.47(2) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C84 1.45(2) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 C86 1.48(3) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 C88 1.51(2) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 C90 1.48(2) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 C92 1.51(2) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 C94 1.54(2) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 C96 1.51(2) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C97 C98 1.53(2) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C101 C103 1.49(2) . ?
C101 C104 1.50(2) . ?
C101 C102 1.52(2) . ?
C102 H2D 0.9800 . ?
C102 H2E 0.9800 . ?
C102 H2F 0.9800 . ?
C103 H3D 0.9800 . ?
C103 H3E 0.9800 . ?
C103 H3F 0.9800 . ?
C104 H4D 0.9800 . ?
C104 H4E 0.9800 . ?
C104 H4F 0.9800 . ?
C105 C107 1.52(2) . ?
C105 C106 1.53(2) . ?
C105 C108 1.54(2) . ?
C106 H6D 0.9800 . ?
C106 H6E 0.9800 . ?
C106 H6F 0.9800 . ?
C107 H7D 0.9800 . ?
C107 H7E 0.9800 . ?
C107 H7F 0.9800 . ?
C108 H8D 0.9800 . ?
C108 H8E 0.9800 . ?
C108 H8F 0.9800 . ?
C109 C112 1.49(2) . ?
C109 C110 1.51(2) . ?
C109 C111 1.51(2) . ?
C110 H10D 0.9800 . ?
C110 H10E 0.9800 . ?
C110 H10F 0.9800 . ?
C111 H11D 0.9800 . ?
C111 H11E 0.9800 . ?
C111 H11F 0.9800 . ?
C112 H12D 0.9800 . ?
C112 H12E 0.9800 . ?
C112 H12F 0.9800 . ?
C122 C125 1.49(2) . ?
C122 C124 1.51(2) . ?
C122 C123 1.51(2) . ?
C123 H23D 0.9800 . ?
C123 H23E 0.9800 . ?
C123 H23F 0.9800 . ?
C124 H24D 0.9800 . ?
C124 H24E 0.9800 . ?
C124 H24F 0.9800 . ?
C125 H25D 0.9800 . ?
C125 H25E 0.9800 . ?
C125 H25F 0.9800 . ?
C126 C128 1.51(2) . ?
C126 C129 1.52(2) . ?
C126 C127 1.54(2) . ?
C127 H27D 0.9800 . ?
C127 H27E 0.9800 . ?
C127 H27F 0.9800 . ?
C128 H28D 0.9800 . ?
C128 H28E 0.9800 . ?
C128 H28F 0.9800 . ?
C129 H29D 0.9800 . ?
C129 H29E 0.9800 . ?
C129 H29F 0.9800 . ?
C130 C131 1.49(2) . ?
C130 C132 1.50(2) . ?
C130 C133 1.53(2) . ?
C131 H31D 0.9800 . ?
C131 H31E 0.9800 . ?
C131 H31F 0.9800 . ?
C132 H32D 0.9800 . ?
C132 H32E 0.9800 . ?
C132 H32F 0.9800 . ?
C133 H33D 0.9800 . ?
C133 H33E 0.9800 . ?
C133 H33F 0.9800 . ?
C141 C144 1.52(2) . ?
C141 C142 1.53(2) . ?
C141 C143 1.55(2) . ?
C142 H42D 0.9800 . ?
C142 H42E 0.9800 . ?
C142 H42F 0.9800 . ?
C143 H43D 0.9800 . ?
C143 H43E 0.9800 . ?
C143 H43F 0.9800 . ?
C144 H44D 0.9800 . ?
C144 H44E 0.9800 . ?
C144 H44F 0.9800 . ?
C145 C146 1.52(2) . ?
C145 C147 1.53(2) . ?
C145 C148 1.54(2) . ?
C146 H46D 0.9800 . ?
C146 H46E 0.9800 . ?
C146 H46F 0.9800 . ?
C147 H47D 0.9800 . ?
C147 H47E 0.9800 . ?
C147 H47F 0.9800 . ?
C148 H48D 0.9800 . ?
C148 H48E 0.9800 . ?
C148 H48F 0.9800 . ?
C149 C152 1.521(19) . ?
C149 C151 1.54(2) . ?
C149 C150 1.55(2) . ?
C150 H50D 0.9800 . ?
C150 H50E 0.9800 . ?
C150 H50F 0.9800 . ?
C151 H51D 0.9800 . ?
C151 H51E 0.9800 . ?
C151 H51F 0.9800 . ?
C152 H52D 0.9800 . ?
C152 H52E 0.9800 . ?
C152 H52F 0.9800 . ?
C161 C163 1.49(2) . ?
C161 C162 1.51(2) . ?
C161 C164 1.54(2) . ?
C162 H62D 0.9800 . ?
C162 H62E 0.9800 . ?
C162 H62F 0.9800 . ?
C163 H63D 0.9800 . ?
C163 H63E 0.9800 . ?
C163 H63F 0.9800 . ?
C164 H64D 0.9800 . ?
C164 H64E 0.9800 . ?
C164 H64F 0.9800 . ?
C165 C167 1.49(2) . ?
C165 C166 1.51(2) . ?
C165 C168 1.54(2) . ?
C166 H66D 0.9800 . ?
C166 H66E 0.9800 . ?
C166 H66F 0.9800 . ?
C167 H67D 0.9800 . ?
C167 H67E 0.9800 . ?
C167 H67F 0.9800 . ?
C168 H68D 0.9800 . ?
C168 H68E 0.9800 . ?
C168 H68F 0.9800 . ?
C169 C170 1.49(2) . ?
C169 C171 1.52(2) . ?
C169 C172 1.52(2) . ?
C170 H70D 0.9800 . ?
C170 H70E 0.9800 . ?
C170 H70F 0.9800 . ?
C171 H71D 0.9800 . ?
C171 H71E 0.9800 . ?
C171 H71F 0.9800 . ?
C172 H72D 0.9800 . ?
C172 H72E 0.9800 . ?
C172 H72F 0.9800 . ?
C181 C182 1.52(2) . ?
C181 H81C 0.9900 . ?
C181 H81D 0.9900 . ?
C182 H82C 0.9900 . ?
C182 H82D 0.9900 . ?
C183 C184 1.54(2) . ?
C183 H83C 0.9900 . ?
C183 H83D 0.9900 . ?
C184 H84C 0.9900 . ?
C184 H84D 0.9900 . ?
C185 C186 1.52(2) . ?
C185 H85C 0.9900 . ?
C185 H85D 0.9900 . ?
C186 H86C 0.9900 . ?
C186 H86D 0.9900 . ?
C187 C188 1.52(2) . ?
C187 H87C 0.9900 . ?
C187 H87D 0.9900 . ?
C188 H88C 0.9900 . ?
C188 H88D 0.9900 . ?
C189 C190 1.49(2) . ?
C189 H89C 0.9900 . ?
C189 H89D 0.9900 . ?
C190 H90C 0.9900 . ?
C190 H90D 0.9900 . ?
C191 C192 1.50(2) . ?
C191 H91C 0.9900 . ?
C191 H91D 0.9900 . ?
C192 H92C 0.9900 . ?
C192 H92D 0.9900 . ?
C193 C194 1.50(2) . ?
C193 H93C 0.9900 . ?
C193 H93D 0.9900 . ?
C194 H94C 0.9900 . ?
C194 H94D 0.9900 . ?
C195 C196 1.47(2) . ?
C195 H95C 0.9900 . ?
C195 H95D 0.9900 . ?
C196 H96C 0.9900 . ?
C196 H96D 0.9900 . ?
C197 C198 1.52(2) . ?
C197 H97C 0.9900 . ?
C197 H97D 0.9900 . ?
C198 H98C 0.9900 . ?
C198 H98D 0.9900 . ?
C201 C202 1.3900 . ?
C201 C206 1.3900 . ?
C201 C207 1.500(6) . ?
C202 C203 1.3900 . ?
C202 H202 0.9500 . ?
C203 C204 1.3900 . ?
C203 H203 0.9500 . ?
C204 C205 1.3900 . ?
C204 H204 0.9500 . ?
C205 C206 1.3900 . ?
C205 H205 0.9500 . ?
C206 H206 0.9500 . ?
C207 H7G 0.9800 . ?
C207 H7H 0.9800 . ?
C207 H7I 0.9800 . ?
C301 C302 1.3900 . ?
C301 C306 1.3900 . ?
C301 C307 1.495(4) . ?
C302 C303 1.3900 . ?
C302 H302 0.9500 . ?
C303 C304 1.3900 . ?
C303 H303 0.9500 . ?
C304 C305 1.3900 . ?
C304 H304 0.9500 . ?
C305 C306 1.3900 . ?
C305 H305 0.9500 . ?
C306 H306 0.9500 . ?
C307 H7J 0.9800 . ?
C307 H7K 0.9800 . ?
C307 H7L 0.9800 . ?
C401 C402 1.3900 . ?
C401 C406 1.3900 . ?
C401 C407 1.495(4) . ?
C402 C403 1.3900 . ?
C402 H402 0.9500 . ?
C403 C404 1.3900 . ?
C403 H403 0.9500 . ?
C404 C405 1.3900 . ?
C404 H404 0.9500 . ?
C405 C406 1.3900 . ?
C405 H405 0.9500 . ?
C406 H406 0.9500 . ?
C407 H7M 0.9800 . ?
C407 H7N 0.9800 . ?
C407 H7O 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O21 U1 O1 90.8(4) . . ?
O21 U1 O61 87.2(4) . . ?
O1 U1 O61 112.3(4) . . ?
O21 U1 O41 85.8(4) . . ?
O1 U1 O41 116.2(4) . . ?
O61 U1 O41 131.0(4) . . ?
O21 U1 S1 176.4(3) . . ?
O1 U1 S1 90.3(3) . . ?
O61 U1 S1 95.6(3) . . ?
O41 U1 S1 90.6(3) . . ?
O121 U2 O141 90.3(4) . . ?
O121 U2 O161 88.1(4) . . ?
O141 U2 O161 111.3(4) . . ?
O121 U2 O101 89.6(4) . . ?
O141 U2 O101 109.0(4) . . ?
O161 U2 O101 139.7(4) . . ?
O121 U2 S2 173.1(3) . . ?
O141 U2 S2 96.6(3) . . ?
O161 U2 S2 89.2(3) . . ?
O101 U2 S2 88.3(3) . . ?
O1 Si1 O4 108.0(6) . . ?
O1 Si1 O3 113.0(5) . . ?
O4 Si1 O3 105.9(6) . . ?
O1 Si1 O2 112.8(6) . . ?
O4 Si1 O2 110.5(6) . . ?
O3 Si1 O2 106.4(6) . . ?
O21 Si2 O23 114.6(6) . . ?
O21 Si2 O24 105.4(5) . . ?
O23 Si2 O24 106.8(6) . . ?
O21 Si2 O22 111.3(5) . . ?
O23 Si2 O22 105.3(6) . . ?
O24 Si2 O22 113.7(6) . . ?
O41 Si3 O44 110.6(6) . . ?
O41 Si3 O42 104.9(6) . . ?
O44 Si3 O42 111.4(6) . . ?
O41 Si3 O43 116.5(6) . . ?
O44 Si3 O43 105.6(6) . . ?
O42 Si3 O43 108.0(6) . . ?
O61 Si4 O63 115.2(6) . . ?
O61 Si4 O64 112.0(6) . . ?
O63 Si4 O64 105.5(6) . . ?
O61 Si4 O62 106.5(5) . . ?
O63 Si4 O62 104.2(6) . . ?
O64 Si4 O62 113.4(6) . . ?
O101 Si5 O102 117.3(6) . . ?
O101 Si5 O103 103.9(5) . . ?
O102 Si5 O103 106.6(6) . . ?
O101 Si5 O104 112.1(6) . . ?
O102 Si5 O104 105.0(6) . . ?
O103 Si5 O104 111.9(6) . . ?
O123 Si6 O124 112.3(6) . . ?
O123 Si6 O122 107.2(6) . . ?
O124 Si6 O122 106.2(6) . . ?
O123 Si6 O121 105.4(5) . . ?
O124 Si6 O121 112.7(5) . . ?
O122 Si6 O121 113.1(6) . . ?
O141 Si7 O143 106.6(5) . . ?
O141 Si7 O144 115.5(6) . . ?
O143 Si7 O144 105.1(6) . . ?
O141 Si7 O142 111.9(6) . . ?
O143 Si7 O142 112.0(6) . . ?
O144 Si7 O142 105.7(6) . . ?
O161 Si8 O164 113.5(5) . . ?
O161 Si8 O162 106.8(6) . . ?
O164 Si8 O162 105.8(6) . . ?
O161 Si8 O163 114.2(6) . . ?
O164 Si8 O163 105.9(6) . . ?
O162 Si8 O163 110.4(7) . . ?
O83 K1 O86 96.2(4) . . ?
O83 K1 O82 98.9(4) . . ?
O86 K1 O82 98.4(4) . . ?
O83 K1 O84 59.8(3) . . ?
O86 K1 O84 122.9(4) . . ?
O82 K1 O84 133.6(4) . . ?
O83 K1 O85 132.0(4) . . ?
O86 K1 O85 60.0(3) . . ?
O82 K1 O85 123.9(4) . . ?
O84 K1 O85 96.7(3) . . ?
O83 K1 O81 125.3(4) . . ?
O86 K1 O81 133.5(4) . . ?
O82 K1 O81 59.1(4) . . ?
O84 K1 O81 98.0(4) . . ?
O85 K1 O81 97.2(4) . . ?
O83 K1 N2 60.6(3) . . ?
O86 K1 N2 60.5(4) . . ?
O82 K1 N2 60.5(4) . . ?
O84 K1 N2 120.2(3) . . ?
O85 K1 N2 120.1(4) . . ?
O81 K1 N2 119.4(4) . . ?
O83 K1 N1 119.7(4) . . ?
O86 K1 N1 119.6(4) . . ?
O82 K1 N1 119.1(4) . . ?
O84 K1 N1 60.1(3) . . ?
O85 K1 N1 59.9(4) . . ?
O81 K1 N1 60.3(4) . . ?
N2 K1 N1 179.6(4) . . ?
O183 K2 O182 96.4(4) . . ?
O183 K2 O186 100.9(3) . . ?
O182 K2 O186 96.7(3) . . ?
O183 K2 O181 130.5(4) . . ?
O182 K2 O181 60.0(3) . . ?
O186 K2 O181 123.1(3) . . ?
O183 K2 O185 127.4(3) . . ?
O182 K2 O185 131.4(4) . . ?
O186 K2 O185 59.1(3) . . ?
O181 K2 O185 96.4(3) . . ?
O183 K2 O184 59.3(3) . . ?
O182 K2 O184 124.2(3) . . ?
O186 K2 O184 134.5(3) . . ?
O181 K2 O184 96.6(3) . . ?
O185 K2 O184 98.6(3) . . ?
O183 K2 N4 62.0(4) . . ?
O182 K2 N4 59.9(4) . . ?
O186 K2 N4 60.1(4) . . ?
O181 K2 N4 119.6(4) . . ?
O185 K2 N4 119.1(4) . . ?
O184 K2 N4 121.2(4) . . ?
O183 K2 N3 118.6(4) . . ?
O182 K2 N3 119.1(4) . . ?
O186 K2 N3 120.3(4) . . ?
O181 K2 N3 59.4(3) . . ?
O185 K2 N3 61.3(3) . . ?
O184 K2 N3 59.3(4) . . ?
N4 K2 N3 179.0(4) . . ?
Si1 O1 U1 163.2(6) . . ?
C1 O2 Si1 130.9(11) . . ?
C5 O3 Si1 132.2(10) . . ?
C9 O4 Si1 132.1(10) . . ?
Si2 O21 U1 166.1(5) . . ?
C21 O22 Si2 134.1(10) . . ?
C25 O23 Si2 132.4(10) . . ?
C29 O24 Si2 133.9(10) . . ?
Si3 O41 U1 133.4(6) . . ?
C45 O42 Si3 128.8(11) . . ?
C41 O43 Si3 131.0(11) . . ?
C49 O44 Si3 129.3(10) . . ?
Si4 O61 U1 178.4(7) . . ?
C61 O62 Si4 132.2(10) . . ?
C65 O63 Si4 130.9(9) . . ?
C69 O64 Si4 134.7(10) . . ?
C82 O81 C83 114.7(13) . . ?
C82 O81 K1 114.0(10) . . ?
C83 O81 K1 112.6(10) . . ?
C84 O82 C85 114.0(14) . . ?
C84 O82 K1 115.7(10) . . ?
C85 O82 K1 116.4(10) . . ?
C88 O83 C89 110.9(12) . . ?
C88 O83 K1 118.0(9) . . ?
C89 O83 K1 121.6(9) . . ?
C90 O84 C91 111.3(13) . . ?
C90 O84 K1 111.2(9) . . ?
C91 O84 K1 116.0(9) . . ?
C94 O85 C95 111.1(13) . . ?
C94 O85 K1 116.5(10) . . ?
C95 O85 K1 112.9(10) . . ?
C97 O86 C96 112.0(13) . . ?
C97 O86 K1 112.9(10) . . ?
C96 O86 K1 113.9(9) . . ?
Si5 O101 U2 144.5(6) . . ?
C101 O102 Si5 131.9(11) . . ?
C105 O103 Si5 128.8(9) . . ?
C109 O104 Si5 132.1(10) . . ?
Si6 O121 U2 167.7(6) . . ?
C122 O122 Si6 133.7(10) . . ?
C126 O123 Si6 132.8(10) . . ?
C130 O124 Si6 136.2(10) . . ?
Si7 O141 U2 178.7(7) . . ?
C141 O142 Si7 130.8(10) . . ?
C145 O143 Si7 131.8(9) . . ?
C149 O144 Si7 131.2(9) . . ?
Si8 O161 U2 161.5(6) . . ?
C161 O162 Si8 130.6(10) . . ?
C165 O163 Si8 130.2(11) . . ?
C169 O164 Si8 133.1(10) . . ?
C183 O181 C182 111.6(12) . . ?
C183 O181 K2 112.6(10) . . ?
C182 O181 K2 115.3(9) . . ?
C185 O182 C184 108.9(12) . . ?
C185 O182 K2 115.1(9) . . ?
C184 O182 K2 114.7(9) . . ?
C188 O183 C189 113.2(12) . . ?
C188 O183 K2 116.0(9) . . ?
C189 O183 K2 122.5(9) . . ?
C191 O184 C190 111.2(12) . . ?
C191 O184 K2 113.6(9) . . ?
C190 O184 K2 109.9(8) . . ?
C195 O185 C194 112.2(12) . . ?
C195 O185 K2 111.5(9) . . ?
C194 O185 K2 112.7(9) . . ?
C197 O186 C196 112.0(12) . . ?
C197 O186 K2 115.5(9) . . ?
C196 O186 K2 117.3(9) . . ?
C81 N1 C92 112.0(14) . . ?
C81 N1 C93 108.3(13) . . ?
C92 N1 C93 108.5(13) . . ?
C81 N1 K1 109.1(10) . . ?
C92 N1 K1 109.1(9) . . ?
C93 N1 K1 110.0(9) . . ?
C98 N2 C86 111.1(14) . . ?
C98 N2 C87 108.7(13) . . ?
C86 N2 C87 107.6(13) . . ?
C98 N2 K1 110.0(10) . . ?
C86 N2 K1 110.7(10) . . ?
C87 N2 K1 108.7(9) . . ?
C181 N3 C192 111.7(13) . . ?
C181 N3 C193 111.0(13) . . ?
C192 N3 C193 108.8(13) . . ?
C181 N3 K2 109.5(9) . . ?
C192 N3 K2 109.8(9) . . ?
C193 N3 K2 105.8(9) . . ?
C186 N4 C198 111.4(13) . . ?
C186 N4 C187 110.2(13) . . ?
C198 N4 C187 107.0(13) . . ?
C186 N4 K2 110.9(10) . . ?
C198 N4 K2 110.5(10) . . ?
C187 N4 K2 106.7(9) . . ?
O2 C1 C4 115.3(15) . . ?
O2 C1 C2 105.8(14) . . ?
C4 C1 C2 109.4(15) . . ?
O2 C1 C3 109.4(14) . . ?
C4 C1 C3 108.8(15) . . ?
C2 C1 C3 107.9(15) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O3 C5 C7 108.2(12) . . ?
O3 C5 C6 110.8(11) . . ?
C7 C5 C6 111.0(14) . . ?
O3 C5 C8 103.7(13) . . ?
C7 C5 C8 110.8(12) . . ?
C6 C5 C8 112.1(12) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O4 C9 C11 108.8(13) . . ?
O4 C9 C10 111.0(14) . . ?
C11 C9 C10 110.2(14) . . ?
O4 C9 C12 105.5(12) . . ?
C11 C9 C12 110.0(15) . . ?
C10 C9 C12 111.2(14) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O22 C21 C22 114.1(13) . . ?
O22 C21 C24 108.4(12) . . ?
C22 C21 C24 112.0(13) . . ?
O22 C21 C23 103.0(12) . . ?
C22 C21 C23 110.7(13) . . ?
C24 C21 C23 108.0(13) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O23 C25 C28 105.5(13) . . ?
O23 C25 C26 110.8(13) . . ?
C28 C25 C26 109.9(14) . . ?
O23 C25 C27 109.9(13) . . ?
C28 C25 C27 110.1(14) . . ?
C26 C25 C27 110.5(14) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O24 C29 C31 105.0(12) . . ?
O24 C29 C30 110.5(11) . . ?
C31 C29 C30 109.8(13) . . ?
O24 C29 C32 110.3(12) . . ?
C31 C29 C32 110.9(12) . . ?
C30 C29 C32 110.2(13) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O43 C41 C43 104.1(14) . . ?
O43 C41 C44 106.9(13) . . ?
C43 C41 C44 112.4(16) . . ?
O43 C41 C42 109.4(14) . . ?
C43 C41 C42 112.3(14) . . ?
C44 C41 C42 111.4(15) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O42 C45 C46 108.9(14) . . ?
O42 C45 C48 101.9(14) . . ?
C46 C45 C48 112.4(15) . . ?
O42 C45 C47 111.2(14) . . ?
C46 C45 C47 111.9(15) . . ?
C48 C45 C47 110.0(14) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O44 C49 C50 106.3(13) . . ?
O44 C49 C52 106.6(13) . . ?
C50 C49 C52 110.5(13) . . ?
O44 C49 C51 112.6(13) . . ?
C50 C49 C51 110.5(14) . . ?
C52 C49 C51 110.2(14) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O62 C61 C62 108.2(12) . . ?
O62 C61 C63 108.2(12) . . ?
C62 C61 C63 112.3(13) . . ?
O62 C61 C64 110.5(12) . . ?
C62 C61 C64 109.2(13) . . ?
C63 C61 C64 108.3(13) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O63 C65 C66 105.0(12) . . ?
O63 C65 C68 111.1(12) . . ?
C66 C65 C68 110.3(13) . . ?
O63 C65 C67 108.3(12) . . ?
C66 C65 C67 111.5(12) . . ?
C68 C65 C67 110.5(12) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
O64 C69 C70 105.9(13) . . ?
O64 C69 C71 110.2(12) . . ?
C70 C69 C71 110.0(13) . . ?
O64 C69 C72 110.6(12) . . ?
C70 C69 C72 112.5(13) . . ?
C71 C69 C72 107.6(13) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C82 C81 N1 114.4(16) . . ?
C82 C81 H81A 108.6 . . ?
N1 C81 H81A 108.6 . . ?
C82 C81 H81B 108.6 . . ?
N1 C81 H81B 108.6 . . ?
H81A C81 H81B 107.6 . . ?
O81 C82 C81 111.6(15) . . ?
O81 C82 H82A 109.3 . . ?
C81 C82 H82A 109.3 . . ?
O81 C82 H82B 109.3 . . ?
C81 C82 H82B 109.3 . . ?
H82A C82 H82B 108.0 . . ?
O81 C83 C84 108.8(15) . . ?
O81 C83 H83A 109.9 . . ?
C84 C83 H83A 109.9 . . ?
O81 C83 H83B 109.9 . . ?
C84 C83 H83B 109.9 . . ?
H83A C83 H83B 108.3 . . ?
O82 C84 C83 112.0(16) . . ?
O82 C84 H84A 109.2 . . ?
C83 C84 H84A 109.2 . . ?
O82 C84 H84B 109.2 . . ?
C83 C84 H84B 109.2 . . ?
H84A C84 H84B 107.9 . . ?
O82 C85 C86 111.7(16) . . ?
O82 C85 H85A 109.3 . . ?
C86 C85 H85A 109.3 . . ?
O82 C85 H85B 109.3 . . ?
C86 C85 H85B 109.3 . . ?
H85A C85 H85B 107.9 . . ?
N2 C86 C85 116.0(15) . . ?
N2 C86 H86A 108.3 . . ?
C85 C86 H86A 108.3 . . ?
N2 C86 H86B 108.3 . . ?
C85 C86 H86B 108.3 . . ?
H86A C86 H86B 107.4 . . ?
N2 C87 C88 112.4(14) . . ?
N2 C87 H87A 109.1 . . ?
C88 C87 H87A 109.1 . . ?
N2 C87 H87B 109.1 . . ?
C88 C87 H87B 109.1 . . ?
H87A C87 H87B 107.9 . . ?
O83 C88 C87 107.3(13) . . ?
O83 C88 H88A 110.2 . . ?
C87 C88 H88A 110.2 . . ?
O83 C88 H88B 110.2 . . ?
C87 C88 H88B 110.2 . . ?
H88A C88 H88B 108.5 . . ?
O83 C89 C90 107.8(13) . . ?
O83 C89 H89A 110.1 . . ?
C90 C89 H89A 110.1 . . ?
O83 C89 H89B 110.1 . . ?
C90 C89 H89B 110.1 . . ?
H89A C89 H89B 108.5 . . ?
O84 C90 C89 112.2(14) . . ?
O84 C90 H90A 109.2 . . ?
C89 C90 H90A 109.2 . . ?
O84 C90 H90B 109.2 . . ?
C89 C90 H90B 109.2 . . ?
H90A C90 H90B 107.9 . . ?
O84 C91 C92 108.8(14) . . ?
O84 C91 H91A 109.9 . . ?
C92 C91 H91A 109.9 . . ?
O84 C91 H91B 109.9 . . ?
C92 C91 H91B 109.9 . . ?
H91A C91 H91B 108.3 . . ?
N1 C92 C91 112.8(14) . . ?
N1 C92 H92A 109.0 . . ?
C91 C92 H92A 109.0 . . ?
N1 C92 H92B 109.0 . . ?
C91 C92 H92B 109.0 . . ?
H92A C92 H92B 107.8 . . ?
N1 C93 C94 112.3(14) . . ?
N1 C93 H93A 109.1 . . ?
C94 C93 H93A 109.1 . . ?
N1 C93 H93B 109.1 . . ?
C94 C93 H93B 109.1 . . ?
H93A C93 H93B 107.9 . . ?
O85 C94 C93 108.0(14) . . ?
O85 C94 H94A 110.1 . . ?
C93 C94 H94A 110.1 . . ?
O85 C94 H94B 110.1 . . ?
C93 C94 H94B 110.1 . . ?
H94A C94 H94B 108.4 . . ?
O85 C95 C96 107.4(14) . . ?
O85 C95 H95A 110.2 . . ?
C96 C95 H95A 110.2 . . ?
O85 C95 H95B 110.2 . . ?
C96 C95 H95B 110.2 . . ?
H95A C95 H95B 108.5 . . ?
O86 C96 C95 108.8(14) . . ?
O86 C96 H96A 109.9 . . ?
C95 C96 H96A 109.9 . . ?
O86 C96 H96B 109.9 . . ?
C95 C96 H96B 109.9 . . ?
H96A C96 H96B 108.3 . . ?
O86 C97 C98 108.9(14) . . ?
O86 C97 H97A 109.9 . . ?
C98 C97 H97A 109.9 . . ?
O86 C97 H97B 109.9 . . ?
C98 C97 H97B 109.9 . . ?
H97A C97 H97B 108.3 . . ?
N2 C98 C97 111.9(14) . . ?
N2 C98 H98A 109.2 . . ?
C97 C98 H98A 109.2 . . ?
N2 C98 H98B 109.2 . . ?
C97 C98 H98B 109.2 . . ?
H98A C98 H98B 107.9 . . ?
O102 C101 C103 105.1(13) . . ?
O102 C101 C104 112.2(13) . . ?
C103 C101 C104 110.5(13) . . ?
O102 C101 C102 107.8(12) . . ?
C103 C101 C102 111.7(14) . . ?
C104 C101 C102 109.4(13) . . ?
C101 C102 H2D 109.5 . . ?
C101 C102 H2E 109.5 . . ?
H2D C102 H2E 109.5 . . ?
C101 C102 H2F 109.5 . . ?
H2D C102 H2F 109.5 . . ?
H2E C102 H2F 109.5 . . ?
C101 C103 H3D 109.5 . . ?
C101 C103 H3E 109.5 . . ?
H3D C103 H3E 109.5 . . ?
C101 C103 H3F 109.5 . . ?
H3D C103 H3F 109.5 . . ?
H3E C103 H3F 109.5 . . ?
C101 C104 H4D 109.5 . . ?
C101 C104 H4E 109.5 . . ?
H4D C104 H4E 109.5 . . ?
C101 C104 H4F 109.5 . . ?
H4D C104 H4F 109.5 . . ?
H4E C104 H4F 109.5 . . ?
O103 C105 C107 113.3(12) . . ?
O103 C105 C106 109.8(12) . . ?
C107 C105 C106 111.5(13) . . ?
O103 C105 C108 103.5(12) . . ?
C107 C105 C108 108.5(13) . . ?
C106 C105 C108 109.9(13) . . ?
C105 C106 H6D 109.5 . . ?
C105 C106 H6E 109.5 . . ?
H6D C106 H6E 109.5 . . ?
C105 C106 H6F 109.5 . . ?
H6D C106 H6F 109.5 . . ?
H6E C106 H6F 109.5 . . ?
C105 C107 H7D 109.5 . . ?
C105 C107 H7E 109.5 . . ?
H7D C107 H7E 109.5 . . ?
C105 C107 H7F 109.5 . . ?
H7D C107 H7F 109.5 . . ?
H7E C107 H7F 109.5 . . ?
C105 C108 H8D 109.5 . . ?
C105 C108 H8E 109.5 . . ?
H8D C108 H8E 109.5 . . ?
C105 C108 H8F 109.5 . . ?
H8D C108 H8F 109.5 . . ?
H8E C108 H8F 109.5 . . ?
O104 C109 C112 107.3(13) . . ?
O104 C109 C110 105.4(13) . . ?
C112 C109 C110 110.8(14) . . ?
O104 C109 C111 110.4(13) . . ?
C112 C109 C111 112.2(14) . . ?
C110 C109 C111 110.5(13) . . ?
C109 C110 H10D 109.5 . . ?
C109 C110 H10E 109.5 . . ?
H10D C110 H10E 109.5 . . ?
C109 C110 H10F 109.5 . . ?
H10D C110 H10F 109.5 . . ?
H10E C110 H10F 109.5 . . ?
C109 C111 H11D 109.5 . . ?
C109 C111 H11E 109.5 . . ?
H11D C111 H11E 109.5 . . ?
C109 C111 H11F 109.5 . . ?
H11D C111 H11F 109.5 . . ?
H11E C111 H11F 109.5 . . ?
C109 C112 H12D 109.5 . . ?
C109 C112 H12E 109.5 . . ?
H12D C112 H12E 109.5 . . ?
C109 C112 H12F 109.5 . . ?
H12D C112 H12F 109.5 . . ?
H12E C112 H12F 109.5 . . ?
O122 C122 C125 112.1(14) . . ?
O122 C122 C124 105.2(13) . . ?
C125 C122 C124 112.4(14) . . ?
O122 C122 C123 109.3(13) . . ?
C125 C122 C123 109.4(14) . . ?
C124 C122 C123 108.3(14) . . ?
C122 C123 H23D 109.5 . . ?
C122 C123 H23E 109.5 . . ?
H23D C123 H23E 109.5 . . ?
C122 C123 H23F 109.5 . . ?
H23D C123 H23F 109.5 . . ?
H23E C123 H23F 109.5 . . ?
C122 C124 H24D 109.5 . . ?
C122 C124 H24E 109.5 . . ?
H24D C124 H24E 109.5 . . ?
C122 C124 H24F 109.5 . . ?
H24D C124 H24F 109.5 . . ?
H24E C124 H24F 109.5 . . ?
C122 C125 H25D 109.5 . . ?
C122 C125 H25E 109.5 . . ?
H25D C125 H25E 109.5 . . ?
C122 C125 H25F 109.5 . . ?
H25D C125 H25F 109.5 . . ?
H25E C125 H25F 109.5 . . ?
O123 C126 C128 108.8(13) . . ?
O123 C126 C129 103.6(12) . . ?
C128 C126 C129 113.0(14) . . ?
O123 C126 C127 112.0(13) . . ?
C128 C126 C127 108.5(13) . . ?
C129 C126 C127 110.8(14) . . ?
C126 C127 H27D 109.5 . . ?
C126 C127 H27E 109.5 . . ?
H27D C127 H27E 109.5 . . ?
C126 C127 H27F 109.5 . . ?
H27D C127 H27F 109.5 . . ?
H27E C127 H27F 109.5 . . ?
C126 C128 H28D 109.5 . . ?
C126 C128 H28E 109.5 . . ?
H28D C128 H28E 109.5 . . ?
C126 C128 H28F 109.5 . . ?
H28D C128 H28F 109.5 . . ?
H28E C128 H28F 109.5 . . ?
C126 C129 H29D 109.5 . . ?
C126 C129 H29E 109.5 . . ?
H29D C129 H29E 109.5 . . ?
C126 C129 H29F 109.5 . . ?
H29D C129 H29F 109.5 . . ?
H29E C129 H29F 109.5 . . ?
O124 C130 C131 111.5(13) . . ?
O124 C130 C132 109.0(12) . . ?
C131 C130 C132 110.5(13) . . ?
O124 C130 C133 102.5(12) . . ?
C131 C130 C133 111.8(14) . . ?
C132 C130 C133 111.3(14) . . ?
C130 C131 H31D 109.5 . . ?
C130 C131 H31E 109.5 . . ?
H31D C131 H31E 109.5 . . ?
C130 C131 H31F 109.5 . . ?
H31D C131 H31F 109.5 . . ?
H31E C131 H31F 109.5 . . ?
C130 C132 H32D 109.5 . . ?
C130 C132 H32E 109.5 . . ?
H32D C132 H32E 109.5 . . ?
C130 C132 H32F 109.5 . . ?
H32D C132 H32F 109.5 . . ?
H32E C132 H32F 109.5 . . ?
C130 C133 H33D 109.5 . . ?
C130 C133 H33E 109.5 . . ?
H33D C133 H33E 109.5 . . ?
C130 C133 H33F 109.5 . . ?
H33D C133 H33F 109.5 . . ?
H33E C133 H33F 109.5 . . ?
O142 C141 C144 104.6(12) . . ?
O142 C141 C142 110.9(13) . . ?
C144 C141 C142 110.8(13) . . ?
O142 C141 C143 110.9(12) . . ?
C144 C141 C143 110.4(13) . . ?
C142 C141 C143 109.3(13) . . ?
C141 C142 H42D 109.5 . . ?
C141 C142 H42E 109.5 . . ?
H42D C142 H42E 109.5 . . ?
C141 C142 H42F 109.5 . . ?
H42D C142 H42F 109.5 . . ?
H42E C142 H42F 109.5 . . ?
C141 C143 H43D 109.5 . . ?
C141 C143 H43E 109.5 . . ?
H43D C143 H43E 109.5 . . ?
C141 C143 H43F 109.5 . . ?
H43D C143 H43F 109.5 . . ?
H43E C143 H43F 109.5 . . ?
C141 C144 H44D 109.5 . . ?
C141 C144 H44E 109.5 . . ?
H44D C144 H44E 109.5 . . ?
C141 C144 H44F 109.5 . . ?
H44D C144 H44F 109.5 . . ?
H44E C144 H44F 109.5 . . ?
O143 C145 C146 108.5(13) . . ?
O143 C145 C147 111.3(12) . . ?
C146 C145 C147 110.2(13) . . ?
O143 C145 C148 105.9(12) . . ?
C146 C145 C148 110.3(12) . . ?
C147 C145 C148 110.6(13) . . ?
C145 C146 H46D 109.5 . . ?
C145 C146 H46E 109.5 . . ?
H46D C146 H46E 109.5 . . ?
C145 C146 H46F 109.5 . . ?
H46D C146 H46F 109.5 . . ?
H46E C146 H46F 109.5 . . ?
C145 C147 H47D 109.5 . . ?
C145 C147 H47E 109.5 . . ?
H47D C147 H47E 109.5 . . ?
C145 C147 H47F 109.5 . . ?
H47D C147 H47F 109.5 . . ?
H47E C147 H47F 109.5 . . ?
C145 C148 H48D 109.5 . . ?
C145 C148 H48E 109.5 . . ?
H48D C148 H48E 109.5 . . ?
C145 C148 H48F 109.5 . . ?
H48D C148 H48F 109.5 . . ?
H48E C148 H48F 109.5 . . ?
O144 C149 C152 111.7(12) . . ?
O144 C149 C151 106.7(12) . . ?
C152 C149 C151 112.0(13) . . ?
O144 C149 C150 108.7(12) . . ?
C152 C149 C150 109.5(12) . . ?
C151 C149 C150 108.1(12) . . ?
C149 C150 H50D 109.5 . . ?
C149 C150 H50E 109.5 . . ?
H50D C150 H50E 109.5 . . ?
C149 C150 H50F 109.5 . . ?
H50D C150 H50F 109.5 . . ?
H50E C150 H50F 109.5 . . ?
C149 C151 H51D 109.5 . . ?
C149 C151 H51E 109.5 . . ?
H51D C151 H51E 109.5 . . ?
C149 C151 H51F 109.5 . . ?
H51D C151 H51F 109.5 . . ?
H51E C151 H51F 109.5 . . ?
C149 C152 H52D 109.5 . . ?
C149 C152 H52E 109.5 . . ?
H52D C152 H52E 109.5 . . ?
C149 C152 H52F 109.5 . . ?
H52D C152 H52F 109.5 . . ?
H52E C152 H52F 109.5 . . ?
O162 C161 C163 113.3(14) . . ?
O162 C161 C162 108.6(13) . . ?
C163 C161 C162 110.9(14) . . ?
O162 C161 C164 103.7(12) . . ?
C163 C161 C164 109.7(14) . . ?
C162 C161 C164 110.3(14) . . ?
C161 C162 H62D 109.5 . . ?
C161 C162 H62E 109.5 . . ?
H62D C162 H62E 109.5 . . ?
C161 C162 H62F 109.5 . . ?
H62D C162 H62F 109.5 . . ?
H62E C162 H62F 109.5 . . ?
C161 C163 H63D 109.5 . . ?
C161 C163 H63E 109.5 . . ?
H63D C163 H63E 109.5 . . ?
C161 C163 H63F 109.5 . . ?
H63D C163 H63F 109.5 . . ?
H63E C163 H63F 109.5 . . ?
C161 C164 H64D 109.5 . . ?
C161 C164 H64E 109.5 . . ?
H64D C164 H64E 109.5 . . ?
C161 C164 H64F 109.5 . . ?
H64D C164 H64F 109.5 . . ?
H64E C164 H64F 109.5 . . ?
O163 C165 C167 108.0(15) . . ?
O163 C165 C166 106.8(14) . . ?
C167 C165 C166 109.0(15) . . ?
O163 C165 C168 110.7(13) . . ?
C167 C165 C168 112.6(15) . . ?
C166 C165 C168 109.6(16) . . ?
C165 C166 H66D 109.5 . . ?
C165 C166 H66E 109.5 . . ?
H66D C166 H66E 109.5 . . ?
C165 C166 H66F 109.5 . . ?
H66D C166 H66F 109.5 . . ?
H66E C166 H66F 109.5 . . ?
C165 C167 H67D 109.5 . . ?
C165 C167 H67E 109.5 . . ?
H67D C167 H67E 109.5 . . ?
C165 C167 H67F 109.5 . . ?
H67D C167 H67F 109.5 . . ?
H67E C167 H67F 109.5 . . ?
C165 C168 H68D 109.5 . . ?
C165 C168 H68E 109.5 . . ?
H68D C168 H68E 109.5 . . ?
C165 C168 H68F 109.5 . . ?
H68D C168 H68F 109.5 . . ?
H68E C168 H68F 109.5 . . ?
O164 C169 C170 110.9(12) . . ?
O164 C169 C171 104.5(12) . . ?
C170 C169 C171 111.5(13) . . ?
O164 C169 C172 107.6(12) . . ?
C170 C169 C172 112.4(14) . . ?
C171 C169 C172 109.6(12) . . ?
C169 C170 H70D 109.5 . . ?
C169 C170 H70E 109.5 . . ?
H70D C170 H70E 109.5 . . ?
C169 C170 H70F 109.5 . . ?
H70D C170 H70F 109.5 . . ?
H70E C170 H70F 109.5 . . ?
C169 C171 H71D 109.5 . . ?
C169 C171 H71E 109.5 . . ?
H71D C171 H71E 109.5 . . ?
C169 C171 H71F 109.5 . . ?
H71D C171 H71F 109.5 . . ?
H71E C171 H71F 109.5 . . ?
C169 C172 H72D 109.5 . . ?
C169 C172 H72E 109.5 . . ?
H72D C172 H72E 109.5 . . ?
C169 C172 H72F 109.5 . . ?
H72D C172 H72F 109.5 . . ?
H72E C172 H72F 109.5 . . ?
N3 C181 C182 115.3(15) . . ?
N3 C181 H81C 108.5 . . ?
C182 C181 H81C 108.5 . . ?
N3 C181 H81D 108.5 . . ?
C182 C181 H81D 108.5 . . ?
H81C C181 H81D 107.5 . . ?
O181 C182 C181 107.4(13) . . ?
O181 C182 H82C 110.2 . . ?
C181 C182 H82C 110.2 . . ?
O181 C182 H82D 110.2 . . ?
C181 C182 H82D 110.2 . . ?
H82C C182 H82D 108.5 . . ?
O181 C183 C184 107.1(13) . . ?
O181 C183 H83C 110.3 . . ?
C184 C183 H83C 110.3 . . ?
O181 C183 H83D 110.3 . . ?
C184 C183 H83D 110.3 . . ?
H83C C183 H83D 108.5 . . ?
O182 C184 C183 104.1(13) . . ?
O182 C184 H84C 110.9 . . ?
C183 C184 H84C 110.9 . . ?
O182 C184 H84D 110.9 . . ?
C183 C184 H84D 110.9 . . ?
H84C C184 H84D 109.0 . . ?
O182 C185 C186 107.7(14) . . ?
O182 C185 H85C 110.2 . . ?
C186 C185 H85C 110.2 . . ?
O182 C185 H85D 110.2 . . ?
C186 C185 H85D 110.2 . . ?
H85C C185 H85D 108.5 . . ?
N4 C186 C185 111.7(14) . . ?
N4 C186 H86C 109.3 . . ?
C185 C186 H86C 109.3 . . ?
N4 C186 H86D 109.3 . . ?
C185 C186 H86D 109.3 . . ?
H86C C186 H86D 107.9 . . ?
N4 C187 C188 109.7(13) . . ?
N4 C187 H87C 109.7 . . ?
C188 C187 H87C 109.7 . . ?
N4 C187 H87D 109.7 . . ?
C188 C187 H87D 109.7 . . ?
H87C C187 H87D 108.2 . . ?
O183 C188 C187 109.2(13) . . ?
O183 C188 H88C 109.8 . . ?
C187 C188 H88C 109.8 . . ?
O183 C188 H88D 109.8 . . ?
C187 C188 H88D 109.8 . . ?
H88C C188 H88D 108.3 . . ?
O183 C189 C190 108.2(13) . . ?
O183 C189 H89C 110.1 . . ?
C190 C189 H89C 110.1 . . ?
O183 C189 H89D 110.1 . . ?
C190 C189 H89D 110.1 . . ?
H89C C189 H89D 108.4 . . ?
O184 C190 C189 110.0(13) . . ?
O184 C190 H90C 109.7 . . ?
C189 C190 H90C 109.7 . . ?
O184 C190 H90D 109.7 . . ?
C189 C190 H90D 109.7 . . ?
H90C C190 H90D 108.2 . . ?
O184 C191 C192 109.0(13) . . ?
O184 C191 H91C 109.9 . . ?
C192 C191 H91C 109.9 . . ?
O184 C191 H91D 109.9 . . ?
C192 C191 H91D 109.9 . . ?
H91C C191 H91D 108.3 . . ?
N3 C192 C191 114.5(14) . . ?
N3 C192 H92C 108.6 . . ?
C191 C192 H92C 108.6 . . ?
N3 C192 H92D 108.6 . . ?
C191 C192 H92D 108.6 . . ?
H92C C192 H92D 107.6 . . ?
C194 C193 N3 114.5(14) . . ?
C194 C193 H93C 108.6 . . ?
N3 C193 H93C 108.6 . . ?
C194 C193 H93D 108.6 . . ?
N3 C193 H93D 108.6 . . ?
H93C C193 H93D 107.6 . . ?
O185 C194 C193 107.6(14) . . ?
O185 C194 H94C 110.2 . . ?
C193 C194 H94C 110.2 . . ?
O185 C194 H94D 110.2 . . ?
C193 C194 H94D 110.2 . . ?
H94C C194 H94D 108.5 . . ?
O185 C195 C196 110.8(14) . . ?
O185 C195 H95C 109.5 . . ?
C196 C195 H95C 109.5 . . ?
O185 C195 H95D 109.5 . . ?
C196 C195 H95D 109.5 . . ?
H95C C195 H95D 108.1 . . ?
O186 C196 C195 107.5(13) . . ?
O186 C196 H96C 110.2 . . ?
C195 C196 H96C 110.2 . . ?
O186 C196 H96D 110.2 . . ?
C195 C196 H96D 110.2 . . ?
H96C C196 H96D 108.5 . . ?
O186 C197 C198 106.2(13) . . ?
O186 C197 H97C 110.5 . . ?
C198 C197 H97C 110.5 . . ?
O186 C197 H97D 110.5 . . ?
C198 C197 H97D 110.5 . . ?
H97C C197 H97D 108.7 . . ?
N4 C198 C197 115.8(14) . . ?
N4 C198 H98C 108.3 . . ?
C197 C198 H98C 108.3 . . ?
N4 C198 H98D 108.3 . . ?
C197 C198 H98D 108.3 . . ?
H98C C198 H98D 107.4 . . ?
C202 C201 C206 120.0 . . ?
C202 C201 C207 119.7(4) . . ?
C206 C201 C207 119.7(4) . . ?
C203 C202 C201 120.0 . . ?
C203 C202 H202 120.0 . . ?
C201 C202 H202 120.0 . . ?
C202 C203 C204 120.0 . . ?
C202 C203 H203 120.0 . . ?
C204 C203 H203 120.0 . . ?
C205 C204 C203 120.0 . . ?
C205 C204 H204 120.0 . . ?
C203 C204 H204 120.0 . . ?
C206 C205 C204 120.0 . . ?
C206 C205 H205 120.0 . . ?
C204 C205 H205 120.0 . . ?
C205 C206 C201 120.0 . . ?
C205 C206 H206 120.0 . . ?
C201 C206 H206 120.0 . . ?
C201 C207 H7G 109.5 . . ?
C201 C207 H7H 109.5 . . ?
H7G C207 H7H 109.5 . . ?
C201 C207 H7I 109.5 . . ?
H7G C207 H7I 109.5 . . ?
H7H C207 H7I 109.5 . . ?
C302 C301 C306 120.0 . . ?
C302 C301 C307 120.0(3) . . ?
C306 C301 C307 120.0(3) . . ?
C303 C302 C301 120.0 . . ?
C303 C302 H302 120.0 . . ?
C301 C302 H302 120.0 . . ?
C302 C303 C304 120.0 . . ?
C302 C303 H303 120.0 . . ?
C304 C303 H303 120.0 . . ?
C305 C304 C303 120.0 . . ?
C305 C304 H304 120.0 . . ?
C303 C304 H304 120.0 . . ?
C304 C305 C306 120.0 . . ?
C304 C305 H305 120.0 . . ?
C306 C305 H305 120.0 . . ?
C305 C306 C301 120.0 . . ?
C305 C306 H306 120.0 . . ?
C301 C306 H306 120.0 . . ?
C301 C307 H7J 109.5 . . ?
C301 C307 H7K 109.5 . . ?
H7J C307 H7K 109.5 . . ?
C301 C307 H7L 109.5 . . ?
H7J C307 H7L 109.5 . . ?
H7K C307 H7L 109.5 . . ?
C402 C401 C406 120.0 . . ?
C402 C401 C407 120.0(3) . . ?
C406 C401 C407 120.0(3) . . ?
C403 C402 C401 120.0 . . ?
C403 C402 H402 120.0 . . ?
C401 C402 H402 120.0 . . ?
C404 C403 C402 120.0 . . ?
C404 C403 H403 120.0 . . ?
C402 C403 H403 120.0 . . ?
C403 C404 C405 120.0 . . ?
C403 C404 H404 120.0 . . ?
C405 C404 H404 120.0 . . ?
C406 C405 C404 120.0 . . ?
C406 C405 H405 120.0 . . ?
C404 C405 H405 120.0 . . ?
C405 C406 C401 120.0 . . ?
C405 C406 H406 120.0 . . ?
C401 C406 H406 120.0 . . ?
C401 C407 H7M 109.5 . . ?
C401 C407 H7N 109.5 . . ?
H7M C407 H7N 109.5 . . ?
C401 C407 H7O 109.5 . . ?
H7M C407 H7O 109.5 . . ?
H7N C407 H7O 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 Si1 O1 U1 170(2) . . . . ?
O3 Si1 O1 U1 -73(2) . . . . ?
O2 Si1 O1 U1 47(2) . . . . ?
O1 Si1 O2 C1 61.7(16) . . . . ?
O4 Si1 O2 C1 -59.3(16) . . . . ?
O3 Si1 O2 C1 -173.9(14) . . . . ?
O1 Si1 O3 C5 68.1(13) . . . . ?
O4 Si1 O3 C5 -173.9(12) . . . . ?
O2 Si1 O3 C5 -56.2(13) . . . . ?
O1 Si1 O4 C9 150.3(14) . . . . ?
O3 Si1 O4 C9 29.0(16) . . . . ?
O2 Si1 O4 C9 -85.8(16) . . . . ?
O23 Si2 O21 U1 18(3) . . . . ?
O24 Si2 O21 U1 135(2) . . . . ?
O22 Si2 O21 U1 -101(2) . . . . ?
O21 Si2 O22 C21 -39.8(14) . . . . ?
O23 Si2 O22 C21 -164.5(13) . . . . ?
O24 Si2 O22 C21 79.0(14) . . . . ?
O21 Si2 O23 C25 -69.2(15) . . . . ?
O24 Si2 O23 C25 174.5(14) . . . . ?
O22 Si2 O23 C25 53.4(15) . . . . ?
O21 Si2 O24 C29 -166.6(12) . . . . ?
O23 Si2 O24 C29 -44.4(14) . . . . ?
O22 Si2 O24 C29 71.3(14) . . . . ?
O44 Si3 O41 U1 153.4(8) . . . . ?
O42 Si3 O41 U1 33.2(11) . . . . ?
O43 Si3 O41 U1 -86.0(10) . . . . ?
O41 Si3 O42 C45 -164.8(13) . . . . ?
O44 Si3 O42 C45 75.6(15) . . . . ?
O43 Si3 O42 C45 -39.9(15) . . . . ?
O41 Si3 O43 C41 -75.4(14) . . . . ?
O44 Si3 O43 C41 47.8(14) . . . . ?
O42 Si3 O43 C41 167.0(13) . . . . ?
O41 Si3 O44 C49 -43.8(15) . . . . ?
O42 Si3 O44 C49 72.4(14) . . . . ?
O43 Si3 O44 C49 -170.7(13) . . . . ?
O61 Si4 O62 C61 -161.7(12) . . . . ?
O63 Si4 O62 C61 -39.6(14) . . . . ?
O64 Si4 O62 C61 74.6(14) . . . . ?
O61 Si4 O63 C65 -75.5(13) . . . . ?
O64 Si4 O63 C65 48.6(13) . . . . ?
O62 Si4 O63 C65 168.2(12) . . . . ?
O61 Si4 O64 C69 -47.6(15) . . . . ?
O63 Si4 O64 C69 -173.7(13) . . . . ?
O62 Si4 O64 C69 72.9(14) . . . . ?
O102 Si5 O101 U2 82.6(12) . . . . ?
O103 Si5 O101 U2 -34.7(13) . . . . ?
O104 Si5 O101 U2 -155.8(10) . . . . ?
O101 Si5 O102 C101 61.3(14) . . . . ?
O103 Si5 O102 C101 177.2(12) . . . . ?
O104 Si5 O102 C101 -63.9(13) . . . . ?
O101 Si5 O103 C105 163.1(12) . . . . ?
O102 Si5 O103 C105 38.5(14) . . . . ?
O104 Si5 O103 C105 -75.7(13) . . . . ?
O101 Si5 O104 C109 37.6(15) . . . . ?
O102 Si5 O104 C109 166.0(13) . . . . ?
O103 Si5 O104 C109 -78.8(14) . . . . ?
O123 Si6 O121 U2 137(3) . . . . ?
O124 Si6 O121 U2 -100(3) . . . . ?
O122 Si6 O121 U2 21(3) . . . . ?
O123 Si6 O122 C122 177.2(15) . . . . ?
O124 Si6 O122 C122 57.0(17) . . . . ?
O121 Si6 O122 C122 -67.1(16) . . . . ?
O124 Si6 O123 C126 69.7(15) . . . . ?
O122 Si6 O123 C126 -46.5(15) . . . . ?
O121 Si6 O123 C126 -167.2(13) . . . . ?
O123 Si6 O124 C130 81.3(16) . . . . ?
O122 Si6 O124 C130 -161.9(14) . . . . ?
O121 Si6 O124 C130 -37.6(16) . . . . ?
O141 Si7 O142 C141 -44.6(14) . . . . ?
O143 Si7 O142 C141 75.0(14) . . . . ?
O144 Si7 O142 C141 -171.1(12) . . . . ?
O141 Si7 O143 C145 -167.3(13) . . . . ?
O144 Si7 O143 C145 -44.2(15) . . . . ?
O142 Si7 O143 C145 70.0(15) . . . . ?
O141 Si7 O144 C149 -75.1(13) . . . . ?
O143 Si7 O144 C149 167.7(12) . . . . ?
O142 Si7 O144 C149 49.2(13) . . . . ?
O164 Si8 O161 U2 -65(2) . . . . ?
O162 Si8 O161 U2 178.8(18) . . . . ?
O163 Si8 O161 U2 56(2) . . . . ?
O161 Si8 O162 C161 155.9(13) . . . . ?
O164 Si8 O162 C161 34.7(15) . . . . ?
O163 Si8 O162 C161 -79.5(15) . . . . ?
O161 Si8 O163 C165 57.5(16) . . . . ?
O164 Si8 O163 C165 -176.9(14) . . . . ?
O162 Si8 O163 C165 -62.8(16) . . . . ?
O161 Si8 O164 C169 70.0(14) . . . . ?
O162 Si8 O164 C169 -173.3(12) . . . . ?
O163 Si8 O164 C169 -56.1(14) . . . . ?
Si1 O2 C1 C4 -16(2) . . . . ?
Si1 O2 C1 C2 -137.3(13) . . . . ?
Si1 O2 C1 C3 106.7(16) . . . . ?
Si1 O3 C5 C7 83.9(15) . . . . ?
Si1 O3 C5 C6 -38.0(18) . . . . ?
Si1 O3 C5 C8 -158.4(10) . . . . ?
Si1 O4 C9 C11 -77.5(18) . . . . ?
Si1 O4 C9 C10 44(2) . . . . ?
Si1 O4 C9 C12 164.6(12) . . . . ?
Si2 O22 C21 C22 55.6(19) . . . . ?
Si2 O22 C21 C24 -70.0(17) . . . . ?
Si2 O22 C21 C23 175.7(10) . . . . ?
Si2 O23 C25 C28 166.6(11) . . . . ?
Si2 O23 C25 C26 48(2) . . . . ?
Si2 O23 C25 C27 -74.8(18) . . . . ?
Si2 O24 C29 C31 -170.6(10) . . . . ?
Si2 O24 C29 C30 71.0(18) . . . . ?
Si2 O24 C29 C32 -51.1(17) . . . . ?
Si3 O43 C41 C43 153.9(12) . . . . ?
Si3 O43 C41 C44 -87.0(17) . . . . ?
Si3 O43 C41 C42 33.7(19) . . . . ?
Si3 O42 C45 C46 87.5(16) . . . . ?
Si3 O42 C45 C48 -153.5(12) . . . . ?
Si3 O42 C45 C47 -36(2) . . . . ?
Si3 O44 C49 C50 -156.2(11) . . . . ?
Si3 O44 C49 C52 85.9(15) . . . . ?
Si3 O44 C49 C51 -35(2) . . . . ?
Si4 O62 C61 C62 -158.6(11) . . . . ?
Si4 O62 C61 C63 79.5(16) . . . . ?
Si4 O62 C61 C64 -39.0(18) . . . . ?
Si4 O63 C65 C66 157.4(10) . . . . ?
Si4 O63 C65 C68 38.1(17) . . . . ?
Si4 O63 C65 C67 -83.3(14) . . . . ?
Si4 O64 C69 C70 169.4(11) . . . . ?
Si4 O64 C69 C71 50.5(18) . . . . ?
Si4 O64 C69 C72 -68.4(17) . . . . ?
C92 N1 C81 C82 -161.4(15) . . . . ?
C93 N1 C81 C82 79.1(18) . . . . ?
K1 N1 C81 C82 -40.6(17) . . . . ?
C83 O81 C82 C81 174.5(16) . . . . ?
K1 O81 C82 C81 -53.6(18) . . . . ?
N1 C81 C82 O81 66(2) . . . . ?
C82 O81 C83 C84 -177.3(16) . . . . ?
K1 O81 C83 C84 50.2(17) . . . . ?
C85 O82 C84 C83 -174.9(16) . . . . ?
K1 O82 C84 C83 46.3(19) . . . . ?
O81 C83 C84 O82 -66(2) . . . . ?
C84 O82 C85 C86 170.4(16) . . . . ?
K1 O82 C85 C86 -51.0(18) . . . . ?
C98 N2 C86 C85 -156.2(15) . . . . ?
C87 N2 C86 C85 85.0(18) . . . . ?
K1 N2 C86 C85 -33.6(18) . . . . ?
O82 C85 C86 N2 58(2) . . . . ?
C98 N2 C87 C88 78.7(17) . . . . ?
C86 N2 C87 C88 -160.9(14) . . . . ?
K1 N2 C87 C88 -41.0(16) . . . . ?
C89 O83 C88 C87 156.3(14) . . . . ?
K1 O83 C88 C87 -56.6(16) . . . . ?
N2 C87 C88 O83 65.3(18) . . . . ?
C88 O83 C89 C90 -179.6(14) . . . . ?
K1 O83 C89 C90 34.7(17) . . . . ?
C91 O84 C90 C89 -175.7(14) . . . . ?
K1 O84 C90 C89 53.4(15) . . . . ?
O83 C89 C90 O84 -58.5(18) . . . . ?
C90 O84 C91 C92 176.8(13) . . . . ?
K1 O84 C91 C92 -54.8(15) . . . . ?
C81 N1 C92 C91 77.6(18) . . . . ?
C93 N1 C92 C91 -162.9(14) . . . . ?
K1 N1 C92 C91 -43.2(16) . . . . ?
O84 C91 C92 N1 67.4(18) . . . . ?
C81 N1 C93 C94 -161.5(14) . . . . ?
C92 N1 C93 C94 76.8(17) . . . . ?
K1 N1 C93 C94 -42.4(16) . . . . ?
C95 O85 C94 C93 173.4(14) . . . . ?
K1 O85 C94 C93 -55.5(15) . . . . ?
N1 C93 C94 O85 66.6(18) . . . . ?
C94 O85 C95 C96 -174.7(14) . . . . ?
K1 O85 C95 C96 52.2(15) . . . . ?
C97 O86 C96 C95 -179.5(14) . . . . ?
K1 O86 C96 C95 50.9(15) . . . . ?
O85 C95 C96 O86 -69.9(17) . . . . ?
C96 O86 C97 C98 170.3(14) . . . . ?
K1 O86 C97 C98 -59.6(15) . . . . ?
C86 N2 C98 C97 83.2(17) . . . . ?
C87 N2 C98 C97 -158.6(13) . . . . ?
K1 N2 C98 C97 -39.7(16) . . . . ?
O86 C97 C98 N2 69.0(18) . . . . ?
Si5 O102 C101 C103 154.9(11) . . . . ?
Si5 O102 C101 C104 34.7(18) . . . . ?
Si5 O102 C101 C102 -85.7(16) . . . . ?
Si5 O103 C105 C107 40.6(18) . . . . ?
Si5 O103 C105 C106 -84.7(15) . . . . ?
Si5 O103 C105 C108 157.9(10) . . . . ?
Si5 O104 C109 C112 -82.7(16) . . . . ?
Si5 O104 C109 C110 159.2(11) . . . . ?
Si5 O104 C109 C111 39.8(18) . . . . ?
Si6 O122 C122 C125 -65(2) . . . . ?
Si6 O122 C122 C124 172.1(12) . . . . ?
Si6 O122 C122 C123 56(2) . . . . ?
Si6 O123 C126 C128 -53.8(19) . . . . ?
Si6 O123 C126 C129 -174.3(11) . . . . ?
Si6 O123 C126 C127 66.2(18) . . . . ?
Si6 O124 C130 C131 52(2) . . . . ?
Si6 O124 C130 C132 -69.9(19) . . . . ?
Si6 O124 C130 C133 172.2(12) . . . . ?
Si7 O142 C141 C144 -163.9(10) . . . . ?
Si7 O142 C141 C142 76.7(16) . . . . ?
Si7 O142 C141 C143 -44.9(18) . . . . ?
Si7 O143 C145 C146 82.6(16) . . . . ?
Si7 O143 C145 C147 -39(2) . . . . ?
Si7 O143 C145 C148 -159.0(11) . . . . ?
Si7 O144 C149 C152 34.2(18) . . . . ?
Si7 O144 C149 C151 156.9(10) . . . . ?
Si7 O144 C149 C150 -86.8(14) . . . . ?
Si8 O162 C161 C163 39(2) . . . . ?
Si8 O162 C161 C162 -85.3(17) . . . . ?
Si8 O162 C161 C164 157.4(12) . . . . ?
Si8 O163 C165 C167 -135.8(14) . . . . ?
Si8 O163 C165 C166 107.1(16) . . . . ?
Si8 O163 C165 C168 -12(2) . . . . ?
Si8 O164 C169 C170 -41.8(18) . . . . ?
Si8 O164 C169 C171 -162.1(10) . . . . ?
Si8 O164 C169 C172 81.5(15) . . . . ?
C192 N3 C181 C182 -81.1(17) . . . . ?
C193 N3 C181 C182 157.2(14) . . . . ?
K2 N3 C181 C182 40.8(16) . . . . ?
C183 O181 C182 C181 -173.9(14) . . . . ?
K2 O181 C182 C181 56.1(15) . . . . ?
N3 C181 C182 O181 -66.9(18) . . . . ?
C182 O181 C183 C184 174.4(14) . . . . ?
K2 O181 C183 C184 -54.2(15) . . . . ?
C185 O182 C184 C183 175.0(12) . . . . ?
K2 O182 C184 C183 -54.3(13) . . . . ?
O181 C183 C184 O182 72.1(16) . . . . ?
C184 O182 C185 C186 -171.7(13) . . . . ?
K2 O182 C185 C186 57.9(14) . . . . ?
C198 N4 C186 C185 -82.4(17) . . . . ?
C187 N4 C186 C185 159.0(13) . . . . ?
K2 N4 C186 C185 41.1(15) . . . . ?
O182 C185 C186 N4 -67.2(17) . . . . ?
C186 N4 C187 C188 -76.6(16) . . . . ?
C198 N4 C187 C188 162.2(13) . . . . ?
K2 N4 C187 C188 43.8(14) . . . . ?
C189 O183 C188 C187 -152.9(14) . . . . ?
K2 O183 C188 C187 58.0(15) . . . . ?
N4 C187 C188 O183 -69.8(17) . . . . ?
C188 O183 C189 C190 175.8(13) . . . . ?
K2 O183 C189 C190 -37.4(17) . . . . ?
C191 O184 C190 C189 178.8(12) . . . . ?
K2 O184 C190 C189 -54.6(13) . . . . ?
O183 C189 C190 O184 61.3(17) . . . . ?
C190 O184 C191 C192 -176.3(12) . . . . ?
K2 O184 C191 C192 59.1(14) . . . . ?
C181 N3 C192 C191 159.0(14) . . . . ?
C193 N3 C192 C191 -78.1(17) . . . . ?
K2 N3 C192 C191 37.3(16) . . . . ?
O184 C191 C192 N3 -66.9(18) . . . . ?
C181 N3 C193 C194 -73.9(17) . . . . ?
C192 N3 C193 C194 162.7(14) . . . . ?
K2 N3 C193 C194 44.8(15) . . . . ?
C195 O185 C194 C193 -175.1(13) . . . . ?
K2 O185 C194 C193 58.0(14) . . . . ?
N3 C193 C194 O185 -72.9(17) . . . . ?
C194 O185 C195 C196 176.4(13) . . . . ?
K2 O185 C195 C196 -56.0(14) . . . . ?
C197 O186 C196 C195 -179.3(14) . . . . ?
K2 O186 C196 C195 -42.4(16) . . . . ?
O185 C195 C196 O186 66.3(17) . . . . ?
C196 O186 C197 C198 -164.7(13) . . . . ?
K2 O186 C197 C198 57.6(14) . . . . ?
C186 N4 C198 C197 160.0(14) . . . . ?
C187 N4 C198 C197 -79.5(16) . . . . ?
K2 N4 C198 C197 36.3(16) . . . . ?
O186 C197 C198 N4 -63.5(18) . . . . ?
C206 C201 C202 C203 0.0 . . . . ?
C207 C201 C202 C203 -171(5) . . . . ?
C201 C202 C203 C204 0.0 . . . . ?
C202 C203 C204 C205 0.0 . . . . ?
C203 C204 C205 C206 0.0 . . . . ?
C204 C205 C206 C201 0.0 . . . . ?
C202 C201 C206 C205 0.0 . . . . ?
C207 C201 C206 C205 171(5) . . . . ?
C306 C301 C302 C303 0.0 . . . . ?
C307 C301 C302 C303 178(4) . . . . ?
C301 C302 C303 C304 0.0 . . . . ?
C302 C303 C304 C305 0.0 . . . . ?
C303 C304 C305 C306 0.0 . . . . ?
C304 C305 C306 C301 0.0 . . . . ?
C302 C301 C306 C305 0.0 . . . . ?
C307 C301 C306 C305 -178(4) . . . . ?
C406 C401 C402 C403 0.0 . . . . ?
C407 C401 C402 C403 178.4(13) . . . . ?
C401 C402 C403 C404 0.0 . . . . ?
C402 C403 C404 C405 0.0 . . . . ?
C403 C404 C405 C406 0.0 . . . . ?
C404 C405 C406 C401 0.0 . . . . ?
C402 C401 C406 C405 0.0 . . . . ?
C407 C401 C406 C405 -178.4(13) . . . . ?

_refine_diff_density_max         4.635
_refine_diff_density_min         -4.135
_refine_diff_density_rms         0.209

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1535286'
_audit_update_record             
;
2017-02-28 deposited with the CCDC.
2017-05-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H48 K2 O12 S6'
_chemical_formula_sum            'C26 H48 K2 O12 S6'
_chemical_formula_weight         823.20

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   19.133(2)
_cell_length_b                   9.4570(7)
_cell_length_c                   22.775(2)
_cell_angle_alpha                90
_cell_angle_beta                 111.465(12)
_cell_angle_gamma                90
_cell_volume                     3835.1(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.02(11)
_cell_measurement_reflns_used    3055
_cell_measurement_theta_min      4.1580
_cell_measurement_theta_max      73.5940

_exptl_crystal_description       prism
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_F_000             1736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.134
_exptl_crystal_size_mid          0.109
_exptl_crystal_size_min          0.084
_exptl_absorpt_coefficient_mu    5.699
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.635
_exptl_absorpt_correction_T_max  0.801
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
7 -3 -11 0.0666
-1 -4 -10 0.0898
-6 0 -10 0.0707
-11 -2 2 0.0666
-5 -4 12 0.0547
2 -6 2 0.0553
-7 -1 15 0.0485
9 4 1 0.0188
11 3 -5 0.0163
-3 2 15 0.0520
6 -5 3 0.0455
-12 1 2 0.0656
12 -1 0 0.0226
-11 0 0 0.0690
-10 -2 -2 0.0758
-4 5 9 0.0560
6 1 -14 0.0626
4 4 -12 0.0618
-1 6 -6 0.0524
-8 2 14 0.0510
-4 6 1 0.0462
12 0 -4 0.0141

_diffrn_ambient_temperature      100.02(11)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_detector_area_resol_mean 5.2817
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -98.00  47.00   1.00   10.00    --  -40.66   0.00 150.00  145
  2  ω    -57.00   2.00   1.00   10.00    --  -40.66  57.00  30.00   59
  3  ω   -114.00 -60.00   1.00   10.00    --  -40.66 -38.00 150.00   54
  4  ω     28.00  97.00   1.00   10.00    --   40.66-125.00 150.00   69
  5  ω     27.00  76.00   1.00   10.00    --   40.66-125.00 -30.00   49
  6  ω     28.00  63.00   1.00   10.00    --   40.66-125.00 -90.00   35
  7  ω     31.00  56.00   1.00   10.00    --   40.66-125.00  65.00   25
  8  ω     37.00  65.00   1.00   40.00    --  110.60-125.00 150.00   28
  9  ω     38.00 140.00   1.00   40.00    --  110.60 -61.00-180.00  102
 10  ω     43.00 160.00   1.00   40.00    --  110.60 -15.00 120.00  117
 11  ω     96.00 124.00   1.00   40.00    --  110.60  77.00 -60.00   28
 12  ω     51.00  98.00   1.00   40.00    --  110.60 -94.00 -90.00   47
 13  ω     42.00 139.00   1.00   40.00    --  110.60 -61.00  60.00   97
 14  ω     44.00 134.00   1.00   40.00    --  110.60 -30.00 -60.00   90
 15  ω     95.00 122.00   1.00   40.00    --  110.60 125.00-120.00   27
 16  ω     93.00 119.00   1.00   40.00    --  110.60-125.00  30.00   26
 17  ω     38.00  63.00   1.00   40.00    --  110.60-125.00  30.00   25
 18  ω     59.00 104.00   1.00   40.00    --  110.60 -94.00-180.00   45
 19  ω     81.00 122.00   1.00   40.00    --  110.60-125.00 150.00   41
 20  ω     89.00 155.00   1.00   40.00    --  110.60  45.00 150.00   66
 21  ω     53.00 140.00   1.00   40.00    --  110.60 -77.00 -60.00   87
;
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            9167
_diffrn_reflns_av_unetI/netI     0.1225
_diffrn_reflns_av_R_equivalents  0.0946
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.481
_diffrn_reflns_theta_max         75.784
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9167
_reflns_number_gt                4237
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'CIFTAB (Sheldrick, 2016)'
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1334P)²] 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         9167
_refine_ls_number_parameters     598
_refine_ls_number_restraints     1778
_refine_ls_R_factor_all          0.1504
_refine_ls_R_factor_gt           0.0829
_refine_ls_wR_factor_ref         0.2432
_refine_ls_wR_factor_gt          0.2090
_refine_ls_goodness_of_fit_ref   0.907
_refine_ls_restrained_S_all      0.990
_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
K1 K 1.08862(10) 0.69679(18) 0.66790(8) 0.0475(4) Uani 1 1 d D . . . .
S1 S 0.90900(12) 0.6397(2) 0.61975(10) 0.0522(5) Uani 1 1 d . . . . .
S2 S 0.94946(13) 0.8925(2) 0.55909(11) 0.0577(6) Uani 1 1 d . . . . .
S3 S 0.79703(13) 0.8041(3) 0.51309(11) 0.0592(6) Uani 1 1 d . . . . .
S4 S 0.72833(12) 0.6460(3) 0.52151(10) 0.0581(5) Uani 1 1 d . . . . .
S5 S 0.71463(14) 0.8481(3) 0.61879(12) 0.0676(6) Uani 1 1 d . . . . .
S6 S 0.62178(15) 0.5856(3) 0.57760(13) 0.0683(7) Uani 1 1 d . . . . .
O1 O 1.0862(5) 0.3967(6) 0.6879(3) 0.098(3) Uani 1 1 d D U . . .
O2 O 1.0985(6) 0.5880(8) 0.7843(3) 0.107(3) Uani 1 1 d D U . . .
O3 O 1.1643(5) 0.8385(7) 0.7832(3) 0.092(2) Uani 1 1 d D U . . .
O4 O 1.1790(4) 0.9426(6) 0.6780(3) 0.0714(17) Uani 1 1 d D U . . .
O5 O 1.1675(5) 0.7532(7) 0.5854(3) 0.093(2) Uani 1 1 d D U . . .
O6 O 1.0935(5) 0.5033(8) 0.5764(3) 0.095(2) Uani 1 1 d D U . . .
C1 C 0.8902(5) 0.7729(9) 0.5685(4) 0.0535(19) Uani 1 1 d . . . . .
C2 C 0.6883(5) 0.6999(10) 0.5774(4) 0.058(2) Uani 1 1 d . . . . .
C3 C 1.0825(9) 0.3487(11) 0.7450(5) 0.108(4) Uani 1 1 d D U . . .
H3A H 1.131088 0.303936 0.770001 0.130 Uiso 1 1 calc R U . . .
H3B H 1.043374 0.274472 0.735389 0.130 Uiso 1 1 calc R U . . .
C4 C 1.0656(9) 0.4588(10) 0.7850(7) 0.125(4) Uani 1 1 d D U . . .
H4A H 1.010514 0.471790 0.770218 0.150 Uiso 1 1 calc R U . . .
H4B H 1.082832 0.424232 0.829004 0.150 Uiso 1 1 calc R U . . .
C5 C 1.1416(8) 0.6442(12) 0.8414(5) 0.113(4) Uani 1 1 d D U . . .
H5A H 1.184796 0.580347 0.861339 0.135 Uiso 1 1 calc R U . . .
H5B H 1.111349 0.644795 0.868598 0.135 Uiso 1 1 calc R U . . .
C6 C 1.1702(9) 0.7851(11) 0.8408(4) 0.112(4) Uani 1 1 d D U . . .
H6A H 1.143500 0.849916 0.859580 0.135 Uiso 1 1 calc R U . . .
H6B H 1.223871 0.785940 0.868531 0.135 Uiso 1 1 calc R U . . .
C7 C 1.1835(6) 0.9824(9) 0.7812(4) 0.077(3) Uani 1 1 d D U . . .
H7A H 1.238767 0.992810 0.799379 0.093 Uiso 0.636(12) 1 calc R U P A 1
H7B H 1.162062 1.038999 0.807172 0.093 Uiso 0.636(12) 1 calc R U P A 1
H7C H 1.215788 1.013109 0.824163 0.093 Uiso 0.364(12) 1 calc R U P A 2
H7D H 1.137105 1.040142 0.767953 0.093 Uiso 0.364(12) 1 calc R U P A 2
C8A C 1.1537(9) 1.0383(13) 0.7135(5) 0.078(4) Uani 0.636(12) 1 d D U P A 1
H8AA H 1.098195 1.042317 0.696860 0.094 Uiso 0.636(12) 1 calc R U P A 1
H8AB H 1.173454 1.134352 0.711799 0.094 Uiso 0.636(12) 1 calc R U P A 1
C8B C 1.2231(11) 1.008(3) 0.7377(7) 0.068(4) Uani 0.364(12) 1 d D U P A 2
H8BA H 1.227794 1.111238 0.731927 0.081 Uiso 0.364(12) 1 calc R U P A 2
H8BB H 1.274073 0.966734 0.754651 0.081 Uiso 0.364(12) 1 calc R U P A 2
C9A C 1.1545(9) 0.9889(14) 0.6132(5) 0.073(3) Uani 0.636(12) 1 d D U P A 1
H9AA H 1.171795 1.086785 0.610993 0.087 Uiso 0.636(12) 1 calc R U P A 1
H9AB H 1.099002 0.987126 0.593768 0.087 Uiso 0.636(12) 1 calc R U P A 1
C9B C 1.2199(14) 0.979(3) 0.6391(9) 0.080(5) Uani 0.364(12) 1 d D U P A 2
H9BA H 1.273905 0.957673 0.660914 0.096 Uiso 0.364(12) 1 calc R U P A 2
H9BB H 1.214333 1.081006 0.628718 0.096 Uiso 0.364(12) 1 calc R U P A 2
C10 C 1.1873(8) 0.8908(10) 0.5793(6) 0.097(3) Uani 1 1 d D U . . .
H10A H 1.169295 0.916566 0.534087 0.117 Uiso 0.636(12) 1 calc R U P A 1
H10B H 1.242735 0.899618 0.596722 0.117 Uiso 0.636(12) 1 calc R U P A 1
H10C H 1.142177 0.940107 0.550515 0.117 Uiso 0.364(12) 1 calc R U P A 2
H10D H 1.224535 0.889191 0.558463 0.117 Uiso 0.364(12) 1 calc R U P A 2
C11 C 1.1338(8) 0.6966(12) 0.5260(5) 0.104(3) Uani 1 1 d D U . . .
H11A H 1.165011 0.714833 0.500412 0.125 Uiso 1 1 calc R U . . .
H11B H 1.083946 0.740590 0.504478 0.125 Uiso 1 1 calc R U . . .
C12 C 1.1254(7) 0.5442(12) 0.5324(5) 0.095(3) Uani 1 1 d D U . . .
H12A H 1.093962 0.505849 0.490640 0.114 Uiso 1 1 calc R U . . .
H12B H 1.175593 0.499876 0.544564 0.114 Uiso 1 1 calc R U . . .
C13 C 1.0761(7) 0.3611(10) 0.5807(5) 0.090(3) Uani 1 1 d D U . . .
H13A H 1.121652 0.303636 0.587422 0.108 Uiso 1 1 calc R U . . .
H13B H 1.037511 0.331599 0.540068 0.108 Uiso 1 1 calc R U . . .
C14 C 1.0489(7) 0.3311(13) 0.6308(5) 0.104(3) Uani 1 1 d D U . . .
H14A H 0.995299 0.358630 0.616278 0.125 Uiso 1 1 calc R U . . .
H14B H 1.051469 0.227631 0.637941 0.125 Uiso 1 1 calc R U . . .
K2 K 0.57160(10) 0.8524(2) 0.66147(9) 0.0610(5) Uani 1 1 d D . . . .
O7A O 0.5618(7) 1.1526(8) 0.6403(5) 0.061(3) Uani 0.489(5) 1 d D U P B 1
O7B O 0.6310(7) 1.1330(9) 0.6928(6) 0.078(3) Uani 0.511(5) 1 d D U P B 2
O8A O 0.6722(7) 1.0444(11) 0.7463(5) 0.073(3) Uani 0.489(5) 1 d D U P B 1
O8B O 0.6597(8) 0.9476(15) 0.7863(4) 0.092(3) Uani 0.511(5) 1 d D U P B 2
O9A O 0.6443(8) 0.7894(14) 0.7932(4) 0.079(3) Uani 0.489(5) 1 d D U P B 1
O9B O 0.6043(7) 0.6687(12) 0.7660(5) 0.077(3) Uani 0.511(5) 1 d D U P B 2
O10A O 0.5447(9) 0.6016(11) 0.7199(6) 0.076(3) Uani 0.489(5) 1 d D U P B 1
O10B O 0.4676(7) 0.6357(11) 0.6562(6) 0.080(3) Uani 0.511(5) 1 d D U P B 2
O11A O 0.4272(5) 0.7194(15) 0.6182(6) 0.073(3) Uani 0.489(5) 1 d D U P B 1
O11B O 0.4285(4) 0.8499(13) 0.5608(4) 0.060(2) Uani 0.511(5) 1 d D U P B 2
O12A O 0.4529(5) 0.9731(13) 0.5607(4) 0.063(3) Uani 0.489(5) 1 d D U P B 1
O12B O 0.4952(6) 1.1066(9) 0.6014(5) 0.058(2) Uani 0.511(5) 1 d D U P B 2
C15A C 0.6380(9) 1.205(2) 0.6625(8) 0.075(4) Uani 0.489(5) 1 d D U P B 1
H15A H 0.639370 1.304427 0.649395 0.090 Uiso 0.489(5) 1 calc R U P B 1
H15B H 0.669501 1.146999 0.645606 0.090 Uiso 0.489(5) 1 calc R U P B 1
C15B C 0.6798(17) 1.176(2) 0.7547(9) 0.093(5) Uani 0.511(5) 1 d D U P B 2
H15C H 0.650368 1.216737 0.778486 0.112 Uiso 0.511(5) 1 calc R U P B 2
H15D H 0.716269 1.247525 0.752087 0.112 Uiso 0.511(5) 1 calc R U P B 2
C16A C 0.6653(18) 1.1935(15) 0.7332(9) 0.078(4) Uani 0.489(5) 1 d D U P B 1
H16A H 0.714355 1.241273 0.752980 0.093 Uiso 0.489(5) 1 calc R U P B 1
H16B H 0.628766 1.236825 0.749378 0.093 Uiso 0.489(5) 1 calc R U P B 1
C16B C 0.7199(11) 1.042(2) 0.7865(11) 0.090(4) Uani 0.511(5) 1 d D U P B 2
H16C H 0.749026 1.000930 0.762704 0.108 Uiso 0.511(5) 1 calc R U P B 2
H16D H 0.754395 1.062283 0.830212 0.108 Uiso 0.511(5) 1 calc R U P B 2
C17A C 0.7036(16) 1.001(2) 0.8113(7) 0.084(5) Uani 0.489(5) 1 d D U P B 1
H17A H 0.667735 1.022593 0.832301 0.101 Uiso 0.489(5) 1 calc R U P B 1
H17B H 0.750553 1.054220 0.833319 0.101 Uiso 0.489(5) 1 calc R U P B 1
C17B C 0.6992(11) 0.840(2) 0.8299(9) 0.081(4) Uani 0.511(5) 1 d D U P B 2
H17C H 0.722926 0.878451 0.873043 0.097 Uiso 0.511(5) 1 calc R U P B 2
H17D H 0.738529 0.795998 0.817137 0.097 Uiso 0.511(5) 1 calc R U P B 2
C18A C 0.7197(10) 0.844(2) 0.8147(12) 0.089(5) Uani 0.489(5) 1 d D U P B 1
H18A H 0.746153 0.816594 0.786360 0.107 Uiso 0.489(5) 1 calc R U P B 1
H18B H 0.749417 0.813755 0.858304 0.107 Uiso 0.489(5) 1 calc R U P B 1
C18B C 0.6392(11) 0.733(2) 0.8269(7) 0.084(4) Uani 0.511(5) 1 d D U P B 2
H18C H 0.661781 0.658075 0.858497 0.101 Uiso 0.511(5) 1 calc R U P B 2
H18D H 0.600053 0.780794 0.838621 0.101 Uiso 0.511(5) 1 calc R U P B 2
C19A C 0.6552(11) 0.6407(16) 0.8083(10) 0.077(4) Uani 0.489(5) 1 d D U P B 1
H19A H 0.681528 0.626734 0.854266 0.093 Uiso 0.489(5) 1 calc R U P B 1
H19B H 0.685040 0.595917 0.785861 0.093 Uiso 0.489(5) 1 calc R U P B 1
C19B C 0.5476(10) 0.561(2) 0.7521(11) 0.081(4) Uani 0.511(5) 1 d D U P B 2
H19C H 0.539654 0.551018 0.792457 0.097 Uiso 0.511(5) 1 calc R U P B 2
H19D H 0.575203 0.474578 0.748801 0.097 Uiso 0.511(5) 1 calc R U P B 2
C20A C 0.5768(10) 0.579(2) 0.7865(7) 0.069(4) Uani 0.489(5) 1 d D U P B 1
H20A H 0.578941 0.476456 0.796184 0.083 Uiso 0.489(5) 1 calc R U P B 1
H20B H 0.546578 0.626471 0.807866 0.083 Uiso 0.489(5) 1 calc R U P B 1
C20B C 0.4701(12) 0.536(2) 0.7035(9) 0.096(5) Uani 0.511(5) 1 d D U P B 2
H20C H 0.464585 0.437820 0.687032 0.115 Uiso 0.511(5) 1 calc R U P B 2
H20D H 0.430671 0.554722 0.720964 0.115 Uiso 0.511(5) 1 calc R U P B 2
C21A C 0.4977(12) 0.500(2) 0.6795(9) 0.092(4) Uani 0.489(5) 1 d D U P B 1
H21A H 0.475049 0.439920 0.703586 0.110 Uiso 0.489(5) 1 calc R U P B 1
H21B H 0.527930 0.437673 0.662936 0.110 Uiso 0.489(5) 1 calc R U P B 1
C21B C 0.4288(11) 0.602(2) 0.5907(7) 0.080(4) Uani 0.511(5) 1 d D U P B 2
H21C H 0.396525 0.518002 0.586424 0.096 Uiso 0.511(5) 1 calc R U P B 2
H21D H 0.465267 0.581662 0.570203 0.096 Uiso 0.511(5) 1 calc R U P B 2
C22A C 0.4357(13) 0.5691(18) 0.6248(11) 0.082(4) Uani 0.489(5) 1 d D U P B 1
H22A H 0.440895 0.533607 0.585703 0.098 Uiso 0.489(5) 1 calc R U P B 1
H22B H 0.387616 0.531516 0.625195 0.098 Uiso 0.489(5) 1 calc R U P B 1
C22B C 0.3814(11) 0.7303(18) 0.5604(12) 0.069(4) Uani 0.511(5) 1 d D U P B 2
H22C H 0.349124 0.707426 0.516338 0.083 Uiso 0.511(5) 1 calc R U P B 2
H22D H 0.348296 0.754550 0.583673 0.083 Uiso 0.511(5) 1 calc R U P B 2
C23A C 0.3919(15) 0.745(2) 0.5509(8) 0.072(5) Uani 0.489(5) 1 d D U P B 1
H23A H 0.342693 0.696427 0.533505 0.087 Uiso 0.489(5) 1 calc R U P B 1
H23B H 0.424142 0.710594 0.528447 0.087 Uiso 0.489(5) 1 calc R U P B 1
C23B C 0.3858(9) 0.9779(16) 0.5419(10) 0.060(3) Uani 0.511(5) 1 d D U P B 2
H23C H 0.363344 1.004709 0.573217 0.072 Uiso 0.511(5) 1 calc R U P B 2
H23D H 0.344913 0.965366 0.500368 0.072 Uiso 0.511(5) 1 calc R U P B 2
C24A C 0.3819(10) 0.903(2) 0.5442(11) 0.071(4) Uani 0.489(5) 1 d D U P B 1
H24A H 0.350210 0.926724 0.500058 0.085 Uiso 0.489(5) 1 calc R U P B 1
H24B H 0.355841 0.937399 0.571863 0.085 Uiso 0.489(5) 1 calc R U P B 1
C24B C 0.4404(10) 1.0903(19) 0.5382(7) 0.056(4) Uani 0.511(5) 1 d D U P B 2
H24C H 0.465105 1.060737 0.508886 0.067 Uiso 0.511(5) 1 calc R U P B 2
H24D H 0.413765 1.180686 0.523017 0.067 Uiso 0.511(5) 1 calc R U P B 2
C25A C 0.4481(12) 1.1231(16) 0.5494(12) 0.070(4) Uani 0.489(5) 1 d D U P B 1
H25A H 0.419224 1.169222 0.572329 0.084 Uiso 0.489(5) 1 calc R U P B 1
H25B H 0.423154 1.143179 0.503776 0.084 Uiso 0.489(5) 1 calc R U P B 1
C25B C 0.5451(11) 1.2143(19) 0.5952(8) 0.066(4) Uani 0.511(5) 1 d D U P B 2
H25C H 0.516055 1.295973 0.571262 0.079 Uiso 0.511(5) 1 calc R U P B 2
H25D H 0.576581 1.176787 0.572649 0.079 Uiso 0.511(5) 1 calc R U P B 2
C26A C 0.5285(12) 1.176(3) 0.5735(6) 0.069(4) Uani 0.489(5) 1 d D U P B 1
H26A H 0.557484 1.125162 0.551892 0.083 Uiso 0.489(5) 1 calc R U P B 1
H26B H 0.529336 1.278167 0.564268 0.083 Uiso 0.489(5) 1 calc R U P B 1
C26B C 0.5935(13) 1.2587(17) 0.6613(8) 0.082(4) Uani 0.511(5) 1 d D U P B 2
H26C H 0.630630 1.330652 0.660174 0.098 Uiso 0.511(5) 1 calc R U P B 2
H26D H 0.562261 1.299188 0.683435 0.098 Uiso 0.511(5) 1 calc R U P B 2


_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
K1 O2 2.784(6) . ?
K1 O6 2.801(5) . ?
K1 O3 2.829(5) . ?
K1 O4 2.856(5) . ?
K1 O5 2.859(6) . ?
K1 O1 2.877(5) . ?
K1 S1 3.248(3) . ?
K1 S2 3.439(3) . ?
S1 C1 1.664(8) . ?
S2 C1 1.670(9) . ?
S3 C1 1.793(9) . ?
S3 S4 2.046(3) . ?
S4 C2 1.784(9) . ?
S5 C2 1.660(10) . ?
S5 K2 3.222(3) . ?
S6 C2 1.671(9) . ?
S6 K2 3.504(3) . ?
O1 C14 1.380(8) . ?
O1 C3 1.405(8) . ?
O2 C5 1.367(9) . ?
O2 C4 1.377(8) . ?
O3 C6 1.371(8) . ?
O3 C7 1.415(8) . ?
O4 C8A 1.411(7) . ?
O4 C9B 1.423(10) . ?
O4 C9A 1.444(7) . ?
O4 C8B 1.450(10) . ?
O5 C10 1.376(8) . ?
O5 C11 1.377(9) . ?
O6 C13 1.397(8) . ?
O6 C12 1.405(8) . ?
C3 C4 1.494(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.442(9) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8B 1.473(10) . ?
C7 C8A 1.530(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 H7C 0.9900 . ?
C7 H7D 0.9900 . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
C8B H8BA 0.9900 . ?
C8B H8BB 0.9900 . ?
C9A C10 1.485(7) . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C9B C10 1.521(11) . ?
C9B H9BA 0.9900 . ?
C9B H9BB 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 H10C 0.9900 . ?
C10 H10D 0.9900 . ?
C11 C12 1.463(9) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.446(9) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
K2 O12A 2.813(7) . ?
K2 O9B 2.826(7) . ?
K2 O10B 2.828(8) . ?
K2 O8A 2.831(7) . ?
K2 O11B 2.857(7) . ?
K2 O10A 2.858(7) . ?
K2 O11A 2.862(7) . ?
K2 O8B 2.868(8) . ?
K2 O9A 2.870(7) . ?
K2 O7B 2.872(7) . ?
K2 O7A 2.875(7) . ?
K2 O12B 2.884(7) . ?
O7A C26A 1.436(10) . ?
O7A C15A 1.445(10) . ?
O7B C15B 1.436(10) . ?
O7B C26B 1.437(10) . ?
O8A C16A 1.437(10) . ?
O8A C17A 1.438(10) . ?
O8B C17B 1.433(10) . ?
O8B C16B 1.457(11) . ?
O9A C18A 1.441(11) . ?
O9A C19A 1.445(10) . ?
O9B C19B 1.436(10) . ?
O9B C18B 1.437(10) . ?
O10A C21A 1.407(10) . ?
O10A C20A 1.429(10) . ?
O10B C20B 1.421(10) . ?
O10B C21B 1.436(10) . ?
O11A C22A 1.432(10) . ?
O11A C23A 1.451(11) . ?
O11B C23B 1.435(10) . ?
O11B C22B 1.444(11) . ?
O12A C24A 1.432(10) . ?
O12A C25A 1.438(11) . ?
O12B C25B 1.438(10) . ?
O12B C24B 1.447(10) . ?
C15A C16A 1.504(11) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C15B C16B 1.518(11) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C16B H16C 0.9900 . ?
C16B H16D 0.9900 . ?
C17A C18A 1.512(11) . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C17B C18B 1.510(11) . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C18B H18C 0.9900 . ?
C18B H18D 0.9900 . ?
C19A C20A 1.515(11) . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C19B C20B 1.510(11) . ?
C19B H19C 0.9900 . ?
C19B H19D 0.9900 . ?
C20A H20A 0.9900 . ?
C20A H20B 0.9900 . ?
C20B H20C 0.9900 . ?
C20B H20D 0.9900 . ?
C21A C22A 1.519(11) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C21B C22B 1.521(11) . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C22B H22C 0.9900 . ?
C22B H22D 0.9900 . ?
C23A C24A 1.510(11) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C23B C24B 1.514(11) . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
C24B H24C 0.9900 . ?
C24B H24D 0.9900 . ?
C25A C26A 1.516(11) . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C25B C26B 1.510(10) . ?
C25B H25C 0.9900 . ?
C25B H25D 0.9900 . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
C26B H26C 0.9900 . ?
C26B H26D 0.9900 . ?

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
O2 K1 O6 117.2(2) . . ?
O2 K1 O3 57.2(2) . . ?
O6 K1 O3 148.8(3) . . ?
O2 K1 O4 113.3(2) . . ?
O6 K1 O4 114.1(2) . . ?
O3 K1 O4 56.66(19) . . ?
O2 K1 O5 145.7(3) . . ?
O6 K1 O5 57.5(2) . . ?
O3 K1 O5 107.9(2) . . ?
O4 K1 O5 56.7(2) . . ?
O2 K1 O1 59.0(2) . . ?
O6 K1 O1 58.7(2) . . ?
O3 K1 O1 110.7(2) . . ?
O4 K1 O1 146.5(2) . . ?
O5 K1 O1 109.3(2) . . ?
O2 K1 S1 87.4(2) . . ?
O6 K1 S1 87.68(18) . . ?
O3 K1 S1 120.72(18) . . ?
O4 K1 S1 134.21(16) . . ?
O5 K1 S1 123.87(18) . . ?
O1 K1 S1 79.3(2) . . ?
O2 K1 S2 130.5(2) . . ?
O6 K1 S2 92.5(2) . . ?
O3 K1 S2 114.34(19) . . ?
O4 K1 S2 84.63(15) . . ?
O5 K1 S2 83.21(17) . . ?
O1 K1 S2 126.29(18) . . ?
S1 K1 S2 53.24(6) . . ?
C1 S1 K1 92.4(3) . . ?
C1 S2 K1 85.7(3) . . ?
C1 S3 S4 108.7(3) . . ?
C2 S4 S3 108.4(3) . . ?
C2 S5 K2 93.9(3) . . ?
C2 S6 K2 84.1(3) . . ?
C14 O1 C3 122.8(9) . . ?
C14 O1 K1 109.1(6) . . ?
C3 O1 K1 118.3(6) . . ?
C5 O2 C4 116.9(9) . . ?
C5 O2 K1 124.7(6) . . ?
C4 O2 K1 117.8(7) . . ?
C6 O3 C7 117.0(7) . . ?
C6 O3 K1 123.3(6) . . ?
C7 O3 K1 118.5(5) . . ?
C8A O4 C9A 109.9(8) . . ?
C9B O4 C8B 102.5(9) . . ?
C8A O4 K1 104.1(8) . . ?
C9B O4 K1 126.9(8) . . ?
C9A O4 K1 101.7(7) . . ?
C8B O4 K1 123.5(8) . . ?
C10 O5 C11 108.4(8) . . ?
C10 O5 K1 118.3(6) . . ?
C11 O5 K1 113.8(7) . . ?
C13 O6 C12 119.5(7) . . ?
C13 O6 K1 120.2(6) . . ?
C12 O6 K1 119.5(6) . . ?
S1 C1 S2 128.3(6) . . ?
S1 C1 S3 121.5(5) . . ?
S2 C1 S3 110.1(5) . . ?
S5 C2 S6 128.1(6) . . ?
S5 C2 S4 121.7(5) . . ?
S6 C2 S4 110.1(5) . . ?
O1 C3 C4 115.7(9) . . ?
O1 C3 H3A 108.4 . . ?
C4 C3 H3A 108.4 . . ?
O1 C3 H3B 108.4 . . ?
C4 C3 H3B 108.4 . . ?
H3A C3 H3B 107.4 . . ?
O2 C4 C3 114.2(9) . . ?
O2 C4 H4A 108.7 . . ?
C3 C4 H4A 108.7 . . ?
O2 C4 H4B 108.7 . . ?
C3 C4 H4B 108.7 . . ?
H4A C4 H4B 107.6 . . ?
O2 C5 C6 116.6(9) . . ?
O2 C5 H5A 108.1 . . ?
C6 C5 H5A 108.1 . . ?
O2 C5 H5B 108.1 . . ?
C6 C5 H5B 108.1 . . ?
H5A C5 H5B 107.3 . . ?
O3 C6 C5 116.8(9) . . ?
O3 C6 H6A 108.1 . . ?
C5 C6 H6A 108.1 . . ?
O3 C6 H6B 108.1 . . ?
C5 C6 H6B 108.1 . . ?
H6A C6 H6B 107.3 . . ?
O3 C7 C8B 112.7(12) . . ?
O3 C7 C8A 111.1(9) . . ?
O3 C7 H7A 109.4 . . ?
C8A C7 H7A 109.4 . . ?
O3 C7 H7B 109.4 . . ?
C8A C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
O3 C7 H7C 109.1 . . ?
C8B C7 H7C 109.1 . . ?
O3 C7 H7D 109.1 . . ?
C8B C7 H7D 109.1 . . ?
H7C C7 H7D 107.8 . . ?
O4 C8A C7 106.1(8) . . ?
O4 C8A H8AA 110.5 . . ?
C7 C8A H8AA 110.5 . . ?
O4 C8A H8AB 110.5 . . ?
C7 C8A H8AB 110.5 . . ?
H8AA C8A H8AB 108.7 . . ?
O4 C8B C7 107.0(10) . . ?
O4 C8B H8BA 110.3 . . ?
C7 C8B H8BA 110.3 . . ?
O4 C8B H8BB 110.3 . . ?
C7 C8B H8BB 110.3 . . ?
H8BA C8B H8BB 108.6 . . ?
O4 C9A C10 107.5(9) . . ?
O4 C9A H9AA 110.2 . . ?
C10 C9A H9AA 110.2 . . ?
O4 C9A H9AB 110.2 . . ?
C10 C9A H9AB 110.2 . . ?
H9AA C9A H9AB 108.5 . . ?
O4 C9B C10 106.7(11) . . ?
O4 C9B H9BA 110.4 . . ?
C10 C9B H9BA 110.4 . . ?
O4 C9B H9BB 110.4 . . ?
C10 C9B H9BB 110.4 . . ?
H9BA C9B H9BB 108.6 . . ?
O5 C10 C9A 110.8(10) . . ?
O5 C10 C9B 117.8(12) . . ?
O5 C10 H10A 109.5 . . ?
C9A C10 H10A 109.5 . . ?
O5 C10 H10B 109.5 . . ?
C9A C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
O5 C10 H10C 107.9 . . ?
C9B C10 H10C 107.9 . . ?
O5 C10 H10D 107.9 . . ?
C9B C10 H10D 107.9 . . ?
H10C C10 H10D 107.2 . . ?
O5 C11 C12 108.3(9) . . ?
O5 C11 H11A 110.0 . . ?
C12 C11 H11A 110.0 . . ?
O5 C11 H11B 110.0 . . ?
C12 C11 H11B 110.0 . . ?
H11A C11 H11B 108.4 . . ?
O6 C12 C11 115.8(9) . . ?
O6 C12 H12A 108.3 . . ?
C11 C12 H12A 108.3 . . ?
O6 C12 H12B 108.3 . . ?
C11 C12 H12B 108.3 . . ?
H12A C12 H12B 107.4 . . ?
O6 C13 C14 114.1(9) . . ?
O6 C13 H13A 108.7 . . ?
C14 C13 H13A 108.7 . . ?
O6 C13 H13B 108.7 . . ?
C14 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
O1 C14 C13 116.3(9) . . ?
O1 C14 H14A 108.2 . . ?
C13 C14 H14A 108.2 . . ?
O1 C14 H14B 108.2 . . ?
C13 C14 H14B 108.2 . . ?
H14A C14 H14B 107.4 . . ?
O9B K2 O10B 61.7(4) . . ?
O12A K2 O8A 116.1(4) . . ?
O9B K2 O11B 121.5(4) . . ?
O10B K2 O11B 60.4(4) . . ?
O12A K2 O10A 119.2(4) . . ?
O8A K2 O10A 114.1(4) . . ?
O12A K2 O11A 60.5(4) . . ?
O8A K2 O11A 147.8(4) . . ?
O10A K2 O11A 58.6(4) . . ?
O9B K2 O8B 59.3(4) . . ?
O10B K2 O8B 114.8(4) . . ?
O11B K2 O8B 147.3(4) . . ?
O12A K2 O9A 151.0(4) . . ?
O8A K2 O9A 58.1(4) . . ?
O10A K2 O9A 56.1(4) . . ?
O11A K2 O9A 107.8(4) . . ?
O9B K2 O7B 114.4(4) . . ?
O10B K2 O7B 152.7(4) . . ?
O11B K2 O7B 112.5(4) . . ?
O8B K2 O7B 55.1(4) . . ?
O12A K2 O7A 58.6(4) . . ?
O8A K2 O7A 57.8(3) . . ?
O10A K2 O7A 152.4(4) . . ?
O11A K2 O7A 112.4(4) . . ?
O9A K2 O7A 110.9(4) . . ?
O9B K2 O12B 146.0(3) . . ?
O10B K2 O12B 110.9(4) . . ?
O11B K2 O12B 57.0(3) . . ?
O8B K2 O12B 102.7(4) . . ?
O7B K2 O12B 55.5(3) . . ?
C26A O7A C15A 108.5(13) . . ?
C26A O7A K2 107.8(11) . . ?
C15A O7A K2 106.5(11) . . ?
C15B O7B C26B 106.4(12) . . ?
C15B O7B K2 124.1(12) . . ?
C26B O7B K2 124.1(10) . . ?
C16A O8A C17A 117.6(12) . . ?
C16A O8A K2 120.0(11) . . ?
C17A O8A K2 116.4(12) . . ?
C17B O8B C16B 102.8(14) . . ?
C17B O8B K2 115.7(11) . . ?
C16B O8B K2 112.0(12) . . ?
C18A O9A C19A 103.3(14) . . ?
C18A O9A K2 108.8(11) . . ?
C19A O9A K2 115.0(10) . . ?
C19B O9B C18B 124.1(15) . . ?
C19B O9B K2 109.5(11) . . ?
C18B O9B K2 115.8(10) . . ?
C21A O10A C20A 121.0(14) . . ?
C21A O10A K2 116.4(11) . . ?
C20A O10A K2 122.6(11) . . ?
C20B O10B C21B 120.1(14) . . ?
C20B O10B K2 128.4(11) . . ?
C21B O10B K2 107.0(10) . . ?
C22A O11A C23A 105.5(15) . . ?
C22A O11A K2 110.0(12) . . ?
C23A O11A K2 108.0(12) . . ?
C23B O11B C22B 111.9(13) . . ?
C23B O11B K2 120.5(10) . . ?
C22B O11B K2 115.1(10) . . ?
C24A O12A C25A 114.5(14) . . ?
C24A O12A K2 115.6(11) . . ?
C25A O12A K2 121.7(11) . . ?
C25B O12B C24B 104.1(12) . . ?
C25B O12B K2 113.5(10) . . ?
C24B O12B K2 116.1(9) . . ?
O7A C15A C16A 105.0(17) . . ?
O7A C15A H15A 110.7 . . ?
C16A C15A H15A 110.7 . . ?
O7A C15A H15B 110.7 . . ?
C16A C15A H15B 110.7 . . ?
H15A C15A H15B 108.8 . . ?
O7B C15B C16B 105.4(16) . . ?
O7B C15B H15C 110.7 . . ?
C16B C15B H15C 110.7 . . ?
O7B C15B H15D 110.7 . . ?
C16B C15B H15D 110.7 . . ?
H15C C15B H15D 108.8 . . ?
O8A C16A C15A 105.2(16) . . ?
O8A C16A H16A 110.7 . . ?
C15A C16A H16A 110.7 . . ?
O8A C16A H16B 110.7 . . ?
C15A C16A H16B 110.7 . . ?
H16A C16A H16B 108.8 . . ?
O8B C16B C15B 104.4(19) . . ?
O8B C16B H16C 110.9 . . ?
C15B C16B H16C 110.9 . . ?
O8B C16B H16D 110.9 . . ?
C15B C16B H16D 110.9 . . ?
H16C C16B H16D 108.9 . . ?
O8A C17A C18A 109.4(16) . . ?
O8A C17A H17A 109.8 . . ?
C18A C17A H17A 109.8 . . ?
O8A C17A H17B 109.8 . . ?
C18A C17A H17B 109.8 . . ?
H17A C17A H17B 108.2 . . ?
O8B C17B C18B 104.2(17) . . ?
O8B C17B H17C 110.9 . . ?
C18B C17B H17C 110.9 . . ?
O8B C17B H17D 110.9 . . ?
C18B C17B H17D 110.9 . . ?
H17C C17B H17D 108.9 . . ?
O9A C18A C17A 100.1(18) . . ?
O9A C18A H18A 111.7 . . ?
C17A C18A H18A 111.7 . . ?
O9A C18A H18B 111.7 . . ?
C17A C18A H18B 111.7 . . ?
H18A C18A H18B 109.5 . . ?
O9B C18B C17B 113.8(17) . . ?
O9B C18B H18C 108.8 . . ?
C17B C18B H18C 108.8 . . ?
O9B C18B H18D 108.8 . . ?
C17B C18B H18D 108.8 . . ?
H18C C18B H18D 107.7 . . ?
O9A C19A C20A 105.0(16) . . ?
O9A C19A H19A 110.8 . . ?
C20A C19A H19A 110.8 . . ?
O9A C19A H19B 110.8 . . ?
C20A C19A H19B 110.8 . . ?
H19A C19A H19B 108.8 . . ?
O9B C19B C20B 137.2(19) . . ?
O9B C19B H19C 102.8 . . ?
C20B C19B H19C 102.8 . . ?
O9B C19B H19D 102.8 . . ?
C20B C19B H19D 102.8 . . ?
H19C C19B H19D 105.0 . . ?
O10A C20A C19A 106.2(15) . . ?
O10A C20A H20A 110.5 . . ?
C19A C20A H20A 110.5 . . ?
O10A C20A H20B 110.5 . . ?
C19A C20A H20B 110.5 . . ?
H20A C20A H20B 108.7 . . ?
O10B C20B C19B 101.7(17) . . ?
O10B C20B H20C 111.4 . . ?
C19B C20B H20C 111.4 . . ?
O10B C20B H20D 111.4 . . ?
C19B C20B H20D 111.4 . . ?
H20C C20B H20D 109.3 . . ?
O10A C21A C22A 111.1(17) . . ?
O10A C21A H21A 109.4 . . ?
C22A C21A H21A 109.4 . . ?
O10A C21A H21B 109.4 . . ?
C22A C21A H21B 109.4 . . ?
H21A C21A H21B 108.0 . . ?
O10B C21B C22B 106.9(17) . . ?
O10B C21B K2 50.1(8) . . ?
C22B C21B K2 84.7(11) . . ?
O10B C21B H21C 110.3 . . ?
C22B C21B H21C 110.3 . . ?
K2 C21B H21C 159.3 . . ?
O10B C21B H21D 110.3 . . ?
C22B C21B H21D 110.3 . . ?
K2 C21B H21D 77.6 . . ?
H21C C21B H21D 108.6 . . ?
O11A C22A C21A 122.7(18) . . ?
O11A C22A H22A 106.7 . . ?
C21A C22A H22A 106.7 . . ?
O11A C22A H22B 106.7 . . ?
C21A C22A H22B 106.7 . . ?
H22A C22A H22B 106.6 . . ?
O11B C22B C21B 110.7(16) . . ?
O11B C22B H22C 109.5 . . ?
C21B C22B H22C 109.5 . . ?
O11B C22B H22D 109.5 . . ?
C21B C22B H22D 109.5 . . ?
H22C C22B H22D 108.1 . . ?
O11A C23A C24A 105.4(18) . . ?
O11A C23A H23A 110.7 . . ?
C24A C23A H23A 110.7 . . ?
O11A C23A H23B 110.7 . . ?
C24A C23A H23B 110.7 . . ?
H23A C23A H23B 108.8 . . ?
O11B C23B C24B 106.3(14) . . ?
O11B C23B H23C 110.5 . . ?
C24B C23B H23C 110.5 . . ?
O11B C23B H23D 110.5 . . ?
C24B C23B H23D 110.5 . . ?
H23C C23B H23D 108.7 . . ?
O12A C24A C23A 111.0(19) . . ?
O12A C24A H24A 109.4 . . ?
C23A C24A H24A 109.4 . . ?
O12A C24A H24B 109.4 . . ?
C23A C24A H24B 109.4 . . ?
H24A C24A H24B 108.0 . . ?
O12B C24B C23B 106.4(15) . . ?
O12B C24B H24C 110.4 . . ?
C23B C24B H24C 110.4 . . ?
O12B C24B H24D 110.4 . . ?
C23B C24B H24D 110.4 . . ?
H24C C24B H24D 108.6 . . ?
O12A C25A C26A 105.7(17) . . ?
O12A C25A H25A 110.6 . . ?
C26A C25A H25A 110.6 . . ?
O12A C25A H25B 110.6 . . ?
C26A C25A H25B 110.6 . . ?
H25A C25A H25B 108.7 . . ?
O12B C25B C26B 106.6(15) . . ?
O12B C25B H25C 110.4 . . ?
C26B C25B H25C 110.4 . . ?
O12B C25B H25D 110.4 . . ?
C26B C25B H25D 110.4 . . ?
H25C C25B H25D 108.6 . . ?
O7A C26A C25A 109.3(17) . . ?
O7A C26A H26A 109.8 . . ?
C25A C26A H26A 109.8 . . ?
O7A C26A H26B 109.8 . . ?
C25A C26A H26B 109.8 . . ?
H26A C26A H26B 108.3 . . ?
O7B C26B C25B 106.2(15) . . ?
O7B C26B H26C 110.5 . . ?
C25B C26B H26C 110.5 . . ?
O7B C26B H26D 110.5 . . ?
C25B C26B H26D 110.5 . . ?
H26C C26B H26D 108.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
K1 S1 C1 S2 -6.3(6) . . . . ?
K1 S1 C1 S3 173.2(5) . . . . ?
K1 S2 C1 S1 6.0(6) . . . . ?
K1 S2 C1 S3 -173.5(4) . . . . ?
S4 S3 C1 S1 -4.2(6) . . . . ?
S4 S3 C1 S2 175.4(3) . . . . ?
K2 S5 C2 S6 -12.6(6) . . . . ?
K2 S5 C2 S4 164.4(5) . . . . ?
K2 S6 C2 S5 11.6(6) . . . . ?
K2 S6 C2 S4 -165.7(4) . . . . ?
S3 S4 C2 S5 -6.3(6) . . . . ?
S3 S4 C2 S6 171.2(3) . . . . ?
C14 O1 C3 C4 -131.2(14) . . . . ?
K1 O1 C3 C4 11.1(17) . . . . ?
C5 O2 C4 C3 -125.8(15) . . . . ?
K1 O2 C4 C3 46.1(17) . . . . ?
O1 C3 C4 O2 -37(2) . . . . ?
C4 O2 C5 C6 -174.5(13) . . . . ?
K1 O2 C5 C6 14(2) . . . . ?
C7 O3 C6 C5 172.3(13) . . . . ?
K1 O3 C6 C5 5.6(19) . . . . ?
O2 C5 C6 O3 -12(2) . . . . ?
C6 O3 C7 C8B 142.0(14) . . . . ?
K1 O3 C7 C8B -50.6(13) . . . . ?
C6 O3 C7 C8A -163.9(11) . . . . ?
K1 O3 C7 C8A 3.5(12) . . . . ?
C9A O4 C8A C7 -179.0(11) . . . . ?
K1 O4 C8A C7 72.7(11) . . . . ?
O3 C7 C8A O4 -52.1(14) . . . . ?
C9B O4 C8B C7 177.5(19) . . . . ?
K1 O4 C8B C7 -30(2) . . . . ?
O3 C7 C8B O4 50(2) . . . . ?
C8A O4 C9A C10 175.9(12) . . . . ?
K1 O4 C9A C10 -74.3(11) . . . . ?
C8B O4 C9B C10 168.9(19) . . . . ?
K1 O4 C9B C10 18(3) . . . . ?
C11 O5 C10 C9A 124.8(11) . . . . ?
K1 O5 C10 C9A -6.6(13) . . . . ?
C11 O5 C10 C9B 175.0(15) . . . . ?
K1 O5 C10 C9B 43.6(17) . . . . ?
O4 C9A C10 O5 56.1(15) . . . . ?
O4 C9B C10 O5 -39(3) . . . . ?
C10 O5 C11 C12 169.7(10) . . . . ?
K1 O5 C11 C12 -56.5(12) . . . . ?
C13 O6 C12 C11 173.2(11) . . . . ?
K1 O6 C12 C11 -17.4(15) . . . . ?
O5 C11 C12 O6 49.1(16) . . . . ?
C12 O6 C13 C14 175.6(11) . . . . ?
K1 O6 C13 C14 6.3(14) . . . . ?
C3 O1 C14 C13 -160.5(12) . . . . ?
K1 O1 C14 C13 54.3(13) . . . . ?
O6 C13 C14 O1 -42.7(17) . . . . ?
C26A O7A C15A C16A 173.1(16) . . . . ?
K2 O7A C15A C16A -71.1(15) . . . . ?
C26B O7B C15B C16B -179(2) . . . . ?
K2 O7B C15B C16B 26(3) . . . . ?
C17A O8A C16A C15A 175(2) . . . . ?
K2 O8A C16A C15A -33(3) . . . . ?
O7A C15A C16A O8A 69(2) . . . . ?
C17B O8B C16B C15B -165.8(17) . . . . ?
K2 O8B C16B C15B 69.4(18) . . . . ?
O7B C15B C16B O8B -60(3) . . . . ?
C16A O8A C17A C18A -169(2) . . . . ?
K2 O8A C17A C18A 38(3) . . . . ?
C16B O8B C17B C18B -175.7(16) . . . . ?
K2 O8B C17B C18B -53.4(17) . . . . ?
C19A O9A C18A C17A -167.8(16) . . . . ?
K2 O9A C18A C17A 69.6(16) . . . . ?
O8A C17A C18A O9A -72(2) . . . . ?
C19B O9B C18B C17B 177.7(16) . . . . ?
K2 O9B C18B C17B -41.5(19) . . . . ?
O8B C17B C18B O9B 63(2) . . . . ?
C18A O9A C19A C20A 179.9(16) . . . . ?
K2 O9A C19A C20A -61.8(17) . . . . ?
C18B O9B C19B C20B 128(3) . . . . ?
K2 O9B C19B C20B -15(3) . . . . ?
C21A O10A C20A C19A 142.6(19) . . . . ?
K2 O10A C20A C19A -37.2(19) . . . . ?
O9A C19A C20A O10A 61.7(19) . . . . ?
C21B O10B C20B C19B 144.5(18) . . . . ?
K2 O10B C20B C19B -9(3) . . . . ?
O9B C19B C20B O10B 16(4) . . . . ?
C20A O10A C21A C22A 144.9(19) . . . . ?
K2 O10A C21A C22A -35(2) . . . . ?
C20B O10B C21B C22B 134.2(19) . . . . ?
K2 O10B C21B C22B -67.5(15) . . . . ?
C20B O10B C21B K2 -158(2) . . . . ?
C23A O11A C22A C21A 152(2) . . . . ?
K2 O11A C22A C21A 36(3) . . . . ?
O10A C21A C22A O11A -2(3) . . . . ?
C23B O11B C22B C21B -170.6(16) . . . . ?
K2 O11B C22B C21B -28(2) . . . . ?
O10B C21B C22B O11B 66(2) . . . . ?
K2 C21B C22B O11B 20.4(16) . . . . ?
C22A O11A C23A C24A 179.2(17) . . . . ?
K2 O11A C23A C24A -63(2) . . . . ?
C22B O11B C23B C24B -174.5(16) . . . . ?
K2 O11B C23B C24B 45.4(17) . . . . ?
C25A O12A C24A C23A 173.9(19) . . . . ?
K2 O12A C24A C23A -37(2) . . . . ?
O11A C23A C24A O12A 69(2) . . . . ?
C25B O12B C24B C23B -179.7(15) . . . . ?
K2 O12B C24B C23B 54.8(17) . . . . ?
O11B C23B C24B O12B -63.2(19) . . . . ?
C24A O12A C25A C26A 176.8(17) . . . . ?
K2 O12A C25A C26A 30(2) . . . . ?
C24B O12B C25B C26B 168.1(16) . . . . ?
K2 O12B C25B C26B -64.8(17) . . . . ?
C15A O7A C26A C25A -179.4(17) . . . . ?
K2 O7A C26A C25A 65.6(18) . . . . ?
O12A C25A C26A O7A -63(2) . . . . ?
C15B O7B C26B C25B 177(2) . . . . ?
K2 O7B C26B C25B -28(2) . . . . ?
O12B C25B C26B O7B 58(2) . . . . ?

_refine_diff_density_max         0.843
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.103

####################################################################### 
# 
# 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_mf230
_database_code_depnum_ccdc_archive 'CCDC 1535285'

_audit_update_record             
;
2017-03-03 deposited with the CCDC.
2017-05-26 downloaded from the CCDC.
;
_publcif_datablock.id            {90840497-cb61-404c-ae9c-2aec6e2c724e}
# publcif _publ_body_element loop end

# start Validation Reply Form
_vrf_PLAT971_mf230               
;
PROBLEM: Check Calcd Residual Density 0.88A From U1 5.20 eA-3 
RESPONSE:
According to the checkCIF/PLATON report, the crystal structure MF230 (compound
7 in the main text) contains some serious problems. They - essentially - deal
with some rather large electron density residuals (being 5.20 e/\%A^-3^ the
more relevant) that reside close to the metal (at a distance less than 1.0
\%A). Possible causes maybe twinning or wrongly assigned atoms types. This
latter option, in our case, cannot be taken into account, but these high
residual densities may be due to a combination of causes: wrong absorption
correction and sample showing twinning or multi-crystals behaviour. The data
were treated for absorption (as stated in the CIF or in the experimental part)
by measuring faces and the size of the crystal was far from being huge. Wrong
absorption correction cannot be, then, the source of these red alerts. What
remains then is twinning; by looking carefully at the diffraction pattern, a
multi-crystal arrangement may be found. CrysAlys(Pro) is able, in this
particular case, to determine two main orientations and to extract the
measured intensities by using the main orientation (HKLF 4 data) or both (HKLF
5 data). After this special treatment, the results show that the residual
densities  decrease by about a factor of 2 (being the highest residual 2.8
e/\%A^-3^) but the entire model does not improve at all (higher R1 based on
observed data, higher R(int) and higher standard deviations). For all these
reasons, We prefer to keep our model, although it displays these type A
errors.
;
_vrf_PLAT973_mf230               
;
PROBLEM: Check Calcd Positive Residual Density on U1 3.45 eA-3
RESPONSE: See above
;
# end Validation Reply Form

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C49 H108 O16 S3 Si4 U, C18 H36 K N2 O6, C7 H8'
_chemical_formula_sum            'C74 H152 K N2 O22 S3 Si4 U'
_chemical_formula_weight         1907.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_space_group_name_Hall  'P 2yb'

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

_cell_length_a                   13.8270(3)
_cell_length_b                   24.6484(5)
_cell_length_c                   14.3945(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.042(3)
_cell_angle_gamma                90.00
_cell_volume                     4844.9(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    12887
_cell_measurement_theta_min      3.6550
_cell_measurement_theta_max      75.4480

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear intense orange'
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2002
_exptl_absorpt_coefficient_mu    6.686
_exptl_absorpt_correction_T_min  0.292
_exptl_absorpt_correction_T_max  0.562
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015) 
Numerical absorption correction based on gaussian integration over 
a multifaceted crystal model 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_special_details           ?

_diffrn_ambient_temperature      140.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 5.1333
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -60.00  31.00   1.00   10.00    --  -42.26  37.00  90.00   91
  2  ω    -32.00  73.00   1.00   10.00    --   42.26 -77.00-120.00  105
  3  ω     64.00 106.00   1.00   40.00    --  110.51 -94.00 -90.00   42
  4  ω     83.00 113.00   1.00   40.00    --  110.51-125.00-180.00   30
  5  ω     39.00 119.00   1.00   40.00    --  110.51 -45.00-150.00   80
  6  ω     87.00 157.00   1.00   40.00    --  110.51  30.00-180.00   70
  7  ω     85.00 174.00   1.00   40.00    --  110.51  45.00  30.00   89
  8  ω    114.00 176.00   1.00   40.00    --  110.51  45.00 120.00   62
  9  ω     87.00 171.00   1.00   40.00    --  110.51  30.00  90.00   84
 10  ω     82.00 109.00   1.00   40.00    --  110.51 -94.00  30.00   27
 11  ω     55.00 117.00   1.00   40.00    --  110.51 -61.00  90.00   62
 12  ω     40.00 135.00   1.00   40.00    --  110.51 -61.00   0.00   95
 13  ω     37.00 122.00   1.00   40.00    --  110.51-125.00 -90.00   85
 14  ω     35.00 106.00   1.00   40.00    --  110.51 -94.00   0.00   71
 15  ω     32.00  59.00   1.00   40.00    --  110.51 -94.00-150.00   27
 16  ω    -28.00  -1.00   1.00   10.00    --   42.26 -19.00-120.00   27
 17  ω    -28.00  13.00   1.00   10.00    --  -42.26  37.00-150.00   41
 18  ω   -104.00 -16.00   1.00   10.00    --  -42.26 -57.00 -60.00   88
 19  ω    -96.00  -3.00   1.00   10.00    --  -42.26 125.00  90.00   93
;
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            37530
_diffrn_reflns_av_R_equivalents  0.0802
_diffrn_reflns_av_sigmaI/netI    0.0916
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.24
_diffrn_reflns_theta_max         76.47
_reflns_number_total             15546
_reflns_number_gt                13787
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0887P)²+4.1312P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.027(7)
_refine_ls_number_reflns         15546
_refine_ls_number_parameters     989
_refine_ls_number_restraints     457
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0627
_refine_ls_wR_factor_ref         0.1607
_refine_ls_wR_factor_gt          0.1516
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.051
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U -0.001198(19) 0.01067(2) 0.240274(17) 0.02504(8) Uani 1 1 d . . .
S1 S -0.1284(2) -0.04313(14) 0.3397(2) 0.0466(7) Uani 1 1 d . . .
S2 S -0.1463(2) -0.04825(13) 0.1330(2) 0.0427(6) Uani 1 1 d . . .
S3 S -0.2869(3) -0.10828(19) 0.2287(3) 0.0675(10) Uani 1 1 d . . .
Si1 Si 0.1568(2) -0.11004(12) 0.3043(2) 0.0331(6) Uani 1 1 d . . .
Si2 Si 0.1737(3) 0.08002(15) 0.4223(2) 0.0444(8) Uani 1 1 d . . .
Si3 Si 0.0732(2) 0.05503(12) 0.01642(19) 0.0303(6) Uani 1 1 d . . .
Si4 Si -0.1908(2) 0.11726(13) 0.2234(2) 0.0375(7) Uani 1 1 d . . .
O1 O 0.0866(5) -0.0601(3) 0.2644(5) 0.0311(15) Uani 1 1 d . . .
O2 O 0.0988(8) -0.1654(3) 0.3092(7) 0.056(3) Uani 1 1 d U . .
O3 O 0.2121(7) -0.0986(4) 0.4120(6) 0.045(2) Uani 1 1 d U . .
O4 O 0.2404(7) -0.1134(4) 0.2378(6) 0.049(2) Uani 1 1 d U . .
O21 O 0.0973(5) 0.0534(3) 0.3391(5) 0.0336(16) Uani 1 1 d . . .
O22 O 0.1287(8) 0.0668(5) 0.5169(6) 0.057(2) Uani 1 1 d U . .
O23 O 0.2788(8) 0.0435(5) 0.4390(8) 0.070(3) Uani 1 1 d U . .
O24 O 0.2098(12) 0.1395(5) 0.4105(11) 0.094(5) Uani 1 1 d U . .
O41 O 0.0454(5) 0.0295(3) 0.1145(5) 0.0265(14) Uani 1 1 d . . .
O42 O 0.1047(5) 0.0096(5) -0.0521(4) 0.0380(13) Uani 1 1 d U . .
O43 O 0.1584(6) 0.0993(3) 0.0471(6) 0.0391(17) Uani 1 1 d U . .
O44 O -0.0166(6) 0.0872(3) -0.0465(6) 0.0416(18) Uani 1 1 d U . .
O61 O -0.1015(6) 0.0770(3) 0.2305(6) 0.0407(18) Uani 1 1 d . . .
O62 O -0.1690(17) 0.1644(6) 0.1607(12) 0.127(6) Uani 1 1 d U . .
O63 O -0.2814(10) 0.0877(8) 0.1708(18) 0.155(7) Uani 1 1 d U . .
O64 O -0.2080(13) 0.1417(6) 0.3174(10) 0.101(5) Uani 1 1 d U . .
C1 C 0.0278(11) -0.1997(5) 0.2574(9) 0.049(3) Uani 1 1 d U . .
C2 C 0.0038(13) -0.1819(6) 0.1569(11) 0.068(5) Uani 1 1 d U . .
H2A H -0.0343 -0.1483 0.1534 0.102 Uiso 1 1 calc R . .
H2B H -0.0345 -0.2102 0.1201 0.102 Uiso 1 1 calc R . .
H2C H 0.0646 -0.1757 0.1315 0.102 Uiso 1 1 calc R . .
C3 C -0.0591(14) -0.2012(8) 0.3067(15) 0.082(5) Uani 1 1 d U . .
H3A H -0.0950 -0.1669 0.2965 0.123 Uiso 1 1 calc R . .
H3B H -0.0375 -0.2066 0.3743 0.123 Uiso 1 1 calc R . .
H3C H -0.1020 -0.2312 0.2818 0.123 Uiso 1 1 calc R . .
C4 C 0.0755(15) -0.2564(6) 0.2605(12) 0.072(5) Uani 1 1 d U . .
H4A H 0.1063 -0.2646 0.3250 0.108 Uiso 1 1 calc R . .
H4B H 0.1252 -0.2570 0.2189 0.108 Uiso 1 1 calc R . .
H4C H 0.0252 -0.2836 0.2395 0.108 Uiso 1 1 calc R . .
C5 C 0.1865(10) -0.1084(5) 0.5011(8) 0.041(2) Uani 1 1 d U . .
C6 C 0.0855(9) -0.0862(6) 0.5058(9) 0.047(3) Uani 1 1 d U . .
H6A H 0.0377 -0.1037 0.4577 0.070 Uiso 1 1 calc R . .
H6B H 0.0850 -0.0469 0.4946 0.070 Uiso 1 1 calc R . .
H6C H 0.0684 -0.0934 0.5681 0.070 Uiso 1 1 calc R . .
C7 C 0.1867(14) -0.1671(6) 0.5228(11) 0.069(4) Uani 1 1 d U . .
H7A H 0.1419 -0.1860 0.4738 0.104 Uiso 1 1 calc R . .
H7B H 0.1652 -0.1725 0.5838 0.104 Uiso 1 1 calc R . .
H7C H 0.2530 -0.1815 0.5251 0.104 Uiso 1 1 calc R . .
C8 C 0.2627(11) -0.0788(6) 0.5708(8) 0.053(3) Uani 1 1 d U . .
H8A H 0.3284 -0.0880 0.5581 0.080 Uiso 1 1 calc R . .
H8B H 0.2564 -0.0899 0.6349 0.080 Uiso 1 1 calc R . .
H8C H 0.2524 -0.0396 0.5641 0.080 Uiso 1 1 calc R . .
C9 C 0.3262(11) -0.1459(7) 0.2387(10) 0.060(3) Uani 1 1 d U . .
C10 C 0.3426(15) -0.1834(7) 0.3233(11) 0.075(5) Uani 1 1 d U . .
H10A H 0.3522 -0.1618 0.3811 0.112 Uiso 1 1 calc R . .
H10B H 0.4009 -0.2057 0.3209 0.112 Uiso 1 1 calc R . .
H10C H 0.2854 -0.2070 0.3225 0.112 Uiso 1 1 calc R . .
C11 C 0.4132(11) -0.1108(8) 0.2325(13) 0.073(5) Uani 1 1 d U . .
H11A H 0.4359 -0.0943 0.2940 0.110 Uiso 1 1 calc R . .
H11B H 0.3948 -0.0822 0.1857 0.110 Uiso 1 1 calc R . .
H11C H 0.4658 -0.1329 0.2138 0.110 Uiso 1 1 calc R . .
C12 C 0.3062(13) -0.1804(7) 0.1459(11) 0.069(5) Uani 1 1 d U . .
H12A H 0.2792 -0.1569 0.0933 0.104 Uiso 1 1 calc R . .
H12B H 0.2593 -0.2093 0.1531 0.104 Uiso 1 1 calc R . .
H12C H 0.3677 -0.1964 0.1334 0.104 Uiso 1 1 calc R . .
C21 C 0.1549(12) 0.0835(6) 0.6125(8) 0.054(3) Uani 1 1 d U . .
C22 C 0.1131(19) 0.0393(8) 0.6668(12) 0.093(6) Uani 1 1 d U . .
H22A H 0.0459 0.0313 0.6371 0.139 Uiso 1 1 calc R . .
H22B H 0.1130 0.0514 0.7316 0.139 Uiso 1 1 calc R . .
H22C H 0.1533 0.0066 0.6670 0.139 Uiso 1 1 calc R . .
C23 C 0.2668(13) 0.0858(8) 0.6409(12) 0.080(6) Uani 1 1 d U . .
H23A H 0.2953 0.1067 0.5939 0.120 Uiso 1 1 calc R . .
H23B H 0.2934 0.0489 0.6443 0.120 Uiso 1 1 calc R . .
H23C H 0.2829 0.1034 0.7024 0.120 Uiso 1 1 calc R . .
C24 C 0.1089(13) 0.1375(6) 0.6276(10) 0.063(4) Uani 1 1 d U . .
H24A H 0.0391 0.1364 0.6016 0.095 Uiso 1 1 calc R . .
H24B H 0.1410 0.1659 0.5959 0.095 Uiso 1 1 calc R . .
H24C H 0.1168 0.1453 0.6951 0.095 Uiso 1 1 calc R . .
C25 C 0.3563(10) 0.0422(8) 0.3886(12) 0.066(4) Uani 1 1 d U . .
C26 C 0.4130(14) -0.0079(8) 0.4282(12) 0.078(5) Uani 1 1 d U . .
H26A H 0.4199 -0.0075 0.4970 0.117 Uiso 1 1 calc R . .
H26B H 0.4780 -0.0077 0.4092 0.117 Uiso 1 1 calc R . .
H26C H 0.3775 -0.0406 0.4039 0.117 Uiso 1 1 calc R . .
C27 C 0.4236(13) 0.0916(9) 0.4055(18) 0.098(7) Uani 1 1 d U . .
H27A H 0.3975 0.1210 0.3630 0.148 Uiso 1 1 calc R . .
H27B H 0.4893 0.0818 0.3935 0.148 Uiso 1 1 calc R . .
H27C H 0.4274 0.1037 0.4709 0.148 Uiso 1 1 calc R . .
C28 C 0.3181(12) 0.0369(7) 0.2808(11) 0.062(4) Uani 1 1 d U . .
H28A H 0.2720 0.0664 0.2607 0.093 Uiso 1 1 calc R . .
H28B H 0.2849 0.0020 0.2681 0.093 Uiso 1 1 calc R . .
H28C H 0.3735 0.0391 0.2460 0.093 Uiso 1 1 calc R . .
C29 C 0.1698(16) 0.1874(7) 0.3597(14) 0.079(5) Uani 1 1 d U . .
C30 C 0.2245(19) 0.2310(10) 0.411(2) 0.109(8) Uani 1 1 d U . .
H30A H 0.2816 0.2398 0.3809 0.164 Uiso 1 1 calc R . .
H30B H 0.2465 0.2197 0.4760 0.164 Uiso 1 1 calc R . .
H30C H 0.1826 0.2631 0.4102 0.164 Uiso 1 1 calc R . .
C31 C 0.168(3) 0.1820(12) 0.2681(19) 0.156(11) Uani 1 1 d U . .
H31A H 0.1417 0.2150 0.2359 0.234 Uiso 1 1 calc R . .
H31B H 0.1272 0.1509 0.2451 0.234 Uiso 1 1 calc R . .
H31C H 0.2351 0.1760 0.2555 0.234 Uiso 1 1 calc R . .
C32 C 0.071(2) 0.1973(16) 0.377(2) 0.145(10) Uani 1 1 d U . .
H32A H 0.0242 0.1777 0.3302 0.217 Uiso 1 1 calc R . .
H32B H 0.0565 0.2363 0.3719 0.217 Uiso 1 1 calc R . .
H32C H 0.0639 0.1847 0.4401 0.217 Uiso 1 1 calc R . .
C41 C 0.1641(9) -0.0389(5) -0.0338(8) 0.041(2) Uani 1 1 d U . .
C42 C 0.1014(10) -0.0836(5) 0.0051(10) 0.045(3) Uani 1 1 d U . .
H42A H 0.0947 -0.0751 0.0703 0.068 Uiso 1 1 calc R . .
H42B H 0.1338 -0.1189 0.0030 0.068 Uiso 1 1 calc R . .
H42C H 0.0365 -0.0851 -0.0335 0.068 Uiso 1 1 calc R . .
C43 C 0.2552(10) -0.0270(6) 0.0361(10) 0.054(3) Uani 1 1 d U . .
H43A H 0.2883 0.0049 0.0154 0.080 Uiso 1 1 calc R . .
H43B H 0.2994 -0.0583 0.0401 0.080 Uiso 1 1 calc R . .
H43C H 0.2369 -0.0200 0.0980 0.080 Uiso 1 1 calc R . .
C44 C 0.1850(12) -0.0572(6) -0.1287(10) 0.058(3) Uani 1 1 d U . .
H44A H 0.2104 -0.0266 -0.1609 0.087 Uiso 1 1 calc R . .
H44B H 0.1244 -0.0705 -0.1664 0.087 Uiso 1 1 calc R . .
H44C H 0.2336 -0.0864 -0.1203 0.087 Uiso 1 1 calc R . .
C45 C 0.2062(10) 0.1372(6) -0.0062(8) 0.045(3) Uani 1 1 d U . .
C46 C 0.3057(12) 0.1458(8) 0.0490(13) 0.075(5) Uani 1 1 d U . .
H46A H 0.3387 0.1107 0.0607 0.113 Uiso 1 1 calc R . .
H46B H 0.2997 0.1631 0.1091 0.113 Uiso 1 1 calc R . .
H46C H 0.3440 0.1692 0.0134 0.113 Uiso 1 1 calc R . .
C47 C 0.2133(14) 0.1161(7) -0.1012(11) 0.069(4) Uani 1 1 d U . .
H47A H 0.2583 0.0851 -0.0958 0.104 Uiso 1 1 calc R . .
H47B H 0.2380 0.1447 -0.1386 0.104 Uiso 1 1 calc R . .
H47C H 0.1484 0.1045 -0.1321 0.104 Uiso 1 1 calc R . .
C48 C 0.1488(15) 0.1888(7) -0.0162(16) 0.085(6) Uani 1 1 d U . .
H48A H 0.1454 0.2037 0.0463 0.127 Uiso 1 1 calc R . .
H48B H 0.0824 0.1814 -0.0488 0.127 Uiso 1 1 calc R . .
H48C H 0.1808 0.2149 -0.0526 0.127 Uiso 1 1 calc R . .
C49 C -0.1024(8) 0.0686(5) -0.1089(9) 0.043(3) Uani 1 1 d U . .
C50 C -0.0742(19) 0.0731(12) -0.2059(14) 0.120(9) Uani 1 1 d U . .
H50A H -0.0371 0.0408 -0.2188 0.180 Uiso 1 1 calc R . .
H50B H -0.0336 0.1055 -0.2089 0.180 Uiso 1 1 calc R . .
H50C H -0.1335 0.0760 -0.2529 0.180 Uiso 1 1 calc R . .
C51 C -0.1745(15) 0.1130(11) -0.110(2) 0.119(9) Uani 1 1 d U . .
H51A H -0.1974 0.1145 -0.0488 0.179 Uiso 1 1 calc R . .
H51B H -0.2303 0.1062 -0.1595 0.179 Uiso 1 1 calc R . .
H51C H -0.1437 0.1475 -0.1218 0.179 Uiso 1 1 calc R . .
C52 C -0.1361(15) 0.0181(8) -0.0877(19) 0.138(10) Uani 1 1 d U . .
H52A H -0.1241 0.0128 -0.0194 0.206 Uiso 1 1 calc R . .
H52B H -0.1017 -0.0099 -0.1180 0.206 Uiso 1 1 calc R . .
H52C H -0.2066 0.0157 -0.1107 0.206 Uiso 1 1 calc R . .
C61 C -0.1643(14) 0.2175(6) 0.1335(12) 0.065(4) Uani 1 1 d U . .
C62 C -0.1668(17) 0.2560(9) 0.2094(14) 0.094(6) Uani 1 1 d U . .
H62A H -0.1484 0.2376 0.2700 0.141 Uiso 1 1 calc R . .
H62B H -0.2331 0.2708 0.2055 0.141 Uiso 1 1 calc R . .
H62C H -0.1207 0.2856 0.2040 0.141 Uiso 1 1 calc R . .
C63 C -0.067(2) 0.2091(14) 0.103(2) 0.145(11) Uani 1 1 d U . .
H63A H -0.0230 0.1900 0.1530 0.217 Uiso 1 1 calc R . .
H63B H -0.0380 0.2443 0.0916 0.217 Uiso 1 1 calc R . .
H63C H -0.0747 0.1874 0.0455 0.217 Uiso 1 1 calc R . .
C64 C -0.253(2) 0.2227(9) 0.0616(18) 0.130(10) Uani 1 1 d U . .
H64A H -0.2834 0.1869 0.0490 0.195 Uiso 1 1 calc R . .
H64B H -0.2351 0.2374 0.0034 0.195 Uiso 1 1 calc R . .
H64C H -0.2998 0.2472 0.0848 0.195 Uiso 1 1 calc R . .
C65 C -0.3753(9) 0.0761(8) 0.145(2) 0.103(6) Uani 1 1 d U . .
C66 C -0.4365(12) 0.1237(9) 0.1636(19) 0.100(7) Uani 1 1 d U . .
H66A H -0.4032 0.1438 0.2182 0.149 Uiso 1 1 calc R . .
H66B H -0.5002 0.1109 0.1765 0.149 Uiso 1 1 calc R . .
H66C H -0.4461 0.1475 0.1084 0.149 Uiso 1 1 calc R . .
C67 C -0.379(3) 0.0609(13) 0.043(3) 0.167(12) Uani 1 1 d U . .
H67A H -0.4053 0.0915 0.0031 0.250 Uiso 1 1 calc R . .
H67B H -0.4217 0.0292 0.0284 0.250 Uiso 1 1 calc R . .
H67C H -0.3130 0.0522 0.0310 0.250 Uiso 1 1 calc R . .
C68 C -0.400(3) 0.0297(12) 0.204(3) 0.175(12) Uani 1 1 d U . .
H68A H -0.4282 0.0436 0.2573 0.263 Uiso 1 1 calc R . .
H68B H -0.3399 0.0093 0.2270 0.263 Uiso 1 1 calc R . .
H68C H -0.4468 0.0058 0.1658 0.263 Uiso 1 1 calc R . .
C69 C -0.2030(14) 0.1361(7) 0.4164(13) 0.072(4) Uani 1 1 d U . .
C70 C -0.304(2) 0.1217(13) 0.430(2) 0.139(10) Uani 1 1 d U . .
H70A H -0.3474 0.1529 0.4132 0.208 Uiso 1 1 calc R . .
H70B H -0.3046 0.1119 0.4957 0.208 Uiso 1 1 calc R . .
H70C H -0.3273 0.0909 0.3893 0.208 Uiso 1 1 calc R . .
C71 C -0.1392(13) 0.0895(9) 0.4578(15) 0.084(5) Uani 1 1 d U . .
H71A H -0.0749 0.0921 0.4376 0.126 Uiso 1 1 calc R . .
H71B H -0.1701 0.0550 0.4360 0.126 Uiso 1 1 calc R . .
H71C H -0.1311 0.0911 0.5266 0.126 Uiso 1 1 calc R . .
C72 C -0.178(3) 0.1850(12) 0.462(2) 0.154(11) Uani 1 1 d U . .
H72A H -0.2353 0.2092 0.4538 0.231 Uiso 1 1 calc R . .
H72B H -0.1246 0.2021 0.4360 0.231 Uiso 1 1 calc R . .
H72C H -0.1574 0.1782 0.5296 0.231 Uiso 1 1 calc R . .
C73 C -0.1896(9) -0.0671(6) 0.2320(9) 0.043(3) Uani 1 1 d . . .
K1 K -0.36098(18) -0.11467(11) -0.25453(19) 0.0418(5) Uani 1 1 d . . .
O81 O -0.4655(7) -0.0403(5) -0.1563(9) 0.067(3) Uani 1 1 d U . .
O82 O -0.4123(8) -0.0125(4) -0.3338(8) 0.061(3) Uani 1 1 d U . .
O83 O -0.5088(8) -0.1941(5) -0.2751(10) 0.075(3) Uani 1 1 d U . .
O84 O -0.4037(8) -0.1714(4) -0.4254(8) 0.063(3) Uani 1 1 d U . .
O85 O -0.2391(7) -0.1666(4) -0.1027(6) 0.052(2) Uani 1 1 d U . .
O86 O -0.1584(7) -0.1141(4) -0.2472(7) 0.053(2) Uani 1 1 d U . .
N81 N -0.4474(10) -0.1514(6) -0.0846(10) 0.065(3) Uani 1 1 d . . .
N82 N -0.2731(9) -0.0781(5) -0.4216(9) 0.056(3) Uani 1 1 d . . .
C81 C -0.4738(13) -0.1024(8) -0.0350(12) 0.073(4) Uani 1 1 d U . .
H81A H -0.5165 -0.1133 0.0108 0.088 Uiso 1 1 calc R . .
H81B H -0.4133 -0.0868 0.0009 0.088 Uiso 1 1 calc R . .
C82 C -0.5235(13) -0.0605(8) -0.0958(14) 0.078(4) Uani 1 1 d U . .
H82A H -0.5839 -0.0758 -0.1325 0.094 Uiso 1 1 calc R . .
H82B H -0.5427 -0.0306 -0.0566 0.094 Uiso 1 1 calc R . .
C83 C -0.5149(11) 0.0015(9) -0.2189(13) 0.077(4) Uani 1 1 d U . .
H83A H -0.5702 -0.0150 -0.2618 0.092 Uiso 1 1 calc R . .
H83B H -0.5418 0.0297 -0.1812 0.092 Uiso 1 1 calc R . .
C84 C -0.4478(13) 0.0259(6) -0.2732(14) 0.072(4) Uani 1 1 d U . .
H84A H -0.4811 0.0559 -0.3114 0.086 Uiso 1 1 calc R . .
H84B H -0.3918 0.0415 -0.2301 0.086 Uiso 1 1 calc R . .
C85 C -0.3490(11) 0.0093(9) -0.3916(10) 0.072(3) Uani 1 1 d U . .
H85A H -0.2879 0.0214 -0.3516 0.086 Uiso 1 1 calc R . .
H85B H -0.3802 0.0416 -0.4244 0.086 Uiso 1 1 calc R . .
C86 C -0.3241(14) -0.0296(7) -0.4621(12) 0.070(4) Uani 1 1 d U . .
H86A H -0.3852 -0.0408 -0.5029 0.083 Uiso 1 1 calc R . .
H86B H -0.2824 -0.0111 -0.5022 0.083 Uiso 1 1 calc R . .
C87 C -0.5369(15) -0.1853(9) -0.1196(14) 0.086(5) Uani 1 1 d U . .
H87A H -0.5560 -0.2058 -0.0662 0.103 Uiso 1 1 calc R . .
H87B H -0.5919 -0.1609 -0.1443 0.103 Uiso 1 1 calc R . .
C88 C -0.5211(15) -0.2228(8) -0.1923(14) 0.081(5) Uani 1 1 d U . .
H88A H -0.4620 -0.2449 -0.1706 0.097 Uiso 1 1 calc R . .
H88B H -0.5778 -0.2477 -0.2060 0.097 Uiso 1 1 calc R . .
C89 C -0.5104(14) -0.2291(7) -0.3566(14) 0.079(4) Uani 1 1 d U . .
H89A H -0.5737 -0.2486 -0.3696 0.095 Uiso 1 1 calc R . .
H89B H -0.4571 -0.2562 -0.3446 0.095 Uiso 1 1 calc R . .
C90 C -0.4970(12) -0.1943(7) -0.4393(13) 0.069(4) Uani 1 1 d U . .
H90A H -0.5059 -0.2166 -0.4972 0.082 Uiso 1 1 calc R . .
H90B H -0.5470 -0.1652 -0.4474 0.082 Uiso 1 1 calc R . .
C91 C -0.3822(15) -0.1447(8) -0.5090(12) 0.079(4) Uani 1 1 d U . .
H91A H -0.4306 -0.1154 -0.5270 0.094 Uiso 1 1 calc R . .
H91B H -0.3881 -0.1711 -0.5613 0.094 Uiso 1 1 calc R . .
C92 C -0.2808(16) -0.1209(8) -0.4936(12) 0.082(5) Uani 1 1 d U . .
H92A H -0.2323 -0.1498 -0.4732 0.098 Uiso 1 1 calc R . .
H92B H -0.2661 -0.1055 -0.5534 0.098 Uiso 1 1 calc R . .
C93 C -0.3724(15) -0.1843(8) -0.0252(13) 0.077(5) Uani 1 1 d U . .
H93A H -0.3911 -0.1880 0.0381 0.093 Uiso 1 1 calc R . .
H93B H -0.3717 -0.2211 -0.0527 0.093 Uiso 1 1 calc R . .
C94 C -0.2740(13) -0.1615(7) -0.0157(11) 0.063(4) Uani 1 1 d U . .
H94A H -0.2754 -0.1227 0.0023 0.076 Uiso 1 1 calc R . .
H94B H -0.2298 -0.1809 0.0341 0.076 Uiso 1 1 calc R . .
C95 C -0.1407(10) -0.1519(6) -0.0939(10) 0.054(3) Uani 1 1 d U . .
H95A H -0.1009 -0.1776 -0.0510 0.065 Uiso 1 1 calc R . .
H95B H -0.1319 -0.1152 -0.0655 0.065 Uiso 1 1 calc R . .
C96 C -0.1053(10) -0.1517(6) -0.1860(10) 0.056(3) Uani 1 1 d U . .
H96A H -0.0349 -0.1421 -0.1766 0.067 Uiso 1 1 calc R . .
H96B H -0.1128 -0.1884 -0.2141 0.067 Uiso 1 1 calc R . .
C97 C -0.1138(10) -0.1065(7) -0.3300(11) 0.064(3) Uani 1 1 d U . .
H97A H -0.1133 -0.1412 -0.3645 0.077 Uiso 1 1 calc R . .
H97B H -0.0452 -0.0942 -0.3119 0.077 Uiso 1 1 calc R . .
C98 C -0.1702(12) -0.0653(8) -0.3907(12) 0.068(4) Uani 1 1 d U . .
H98A H -0.1662 -0.0305 -0.3561 0.082 Uiso 1 1 calc R . .
H98B H -0.1385 -0.0600 -0.4471 0.082 Uiso 1 1 calc R . .
C101 C -0.5747(10) 0.2121(6) -0.2703(13) 0.109(6) Uani 1 1 d GU . .
C102 C -0.5527(10) 0.2004(6) -0.3591(10) 0.096(6) Uani 1 1 d GU . .
H102 H -0.5991 0.2080 -0.4136 0.115 Uiso 1 1 calc R . .
C103 C -0.4628(12) 0.1775(6) -0.3683(11) 0.108(6) Uani 1 1 d GU . .
H103 H -0.4478 0.1694 -0.4289 0.130 Uiso 1 1 calc R . .
C104 C -0.3950(10) 0.1663(6) -0.2886(14) 0.120(7) Uani 1 1 d GU . .
H104 H -0.3336 0.1506 -0.2949 0.144 Uiso 1 1 calc R . .
C105 C -0.4170(13) 0.1780(6) -0.1998(11) 0.128(8) Uani 1 1 d GU . .
H105 H -0.3706 0.1704 -0.1454 0.153 Uiso 1 1 calc R . .
C106 C -0.5069(14) 0.2010(6) -0.1907(10) 0.128(7) Uani 1 1 d GU . .
H106 H -0.5219 0.2090 -0.1300 0.154 Uiso 1 1 calc R . .
C107 C -0.661(2) 0.2373(11) -0.263(3) 0.145(10) Uani 1 1 d U . .
H10D H -0.6585 0.2747 -0.2858 0.217 Uiso 1 1 calc R . .
H10E H -0.6711 0.2373 -0.1977 0.217 Uiso 1 1 calc R . .
H10F H -0.7146 0.2179 -0.3020 0.217 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 O41 2.068(7) . ?
U1 O21 2.093(7) . ?
U1 O1 2.123(7) . ?
U1 O61 2.134(7) . ?
U1 S2 2.747(3) . ?
U1 S1 2.772(3) . ?
S1 C73 1.749(14) . ?
S2 C73 1.696(12) . ?
S3 C73 1.679(13) . ?
Si1 O2 1.589(10) . ?
Si1 O1 1.615(7) . ?
Si1 O4 1.615(10) . ?
Si1 O3 1.642(9) . ?
Si2 O24 1.567(12) . ?
Si2 O21 1.607(7) . ?
Si2 O22 1.616(10) . ?
Si2 O23 1.694(12) . ?
Si3 O42 1.598(10) . ?
Si3 O43 1.616(9) . ?
Si3 O44 1.623(8) . ?
Si3 O41 1.645(7) . ?
Si4 O62 1.530(14) . ?
Si4 O64 1.534(14) . ?
Si4 O63 1.540(13) . ?
Si4 O61 1.575(8) . ?
O2 C1 1.415(15) . ?
O3 C5 1.404(15) . ?
O4 C9 1.430(15) . ?
O22 C21 1.427(15) . ?
O23 C25 1.386(18) . ?
O24 C29 1.45(2) . ?
O42 C41 1.450(15) . ?
O43 C45 1.435(14) . ?
O44 C49 1.446(13) . ?
O62 C61 1.37(2) . ?
O63 C65 1.325(19) . ?
O64 C69 1.42(2) . ?
C1 C3 1.49(2) . ?
C1 C2 1.50(2) . ?
C1 C4 1.54(2) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C7 1.479(18) . ?
C5 C6 1.512(17) . ?
C5 C8 1.521(18) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C11 1.50(3) . ?
C9 C10 1.52(2) . ?
C9 C12 1.57(2) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C21 C24 1.51(2) . ?
C21 C22 1.51(2) . ?
C21 C23 1.54(2) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.52(3) . ?
C25 C27 1.53(2) . ?
C25 C28 1.56(2) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C31 1.32(3) . ?
C29 C30 1.45(3) . ?
C29 C32 1.45(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C41 C44 1.508(17) . ?
C41 C43 1.512(18) . ?
C41 C42 1.560(18) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C47 1.48(2) . ?
C45 C46 1.491(19) . ?
C45 C48 1.49(2) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C52 1.38(2) . ?
C49 C51 1.48(2) . ?
C49 C50 1.51(3) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C61 C62 1.45(2) . ?
C61 C64 1.48(3) . ?
C61 C63 1.50(3) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C68 1.49(4) . ?
C65 C66 1.50(2) . ?
C65 C67 1.51(4) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C72 1.39(3) . ?
C69 C70 1.48(3) . ?
C69 C71 1.51(2) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
K1 O86 2.786(9) . ?
K1 O84 2.810(11) . ?
K1 O82 2.810(10) . ?
K1 O83 2.812(12) . ?
K1 O81 2.844(11) . ?
K1 O85 2.845(10) . ?
K1 N82 2.998(12) . ?
K1 N81 3.025(14) . ?
O81 C82 1.37(2) . ?
O81 C83 1.47(2) . ?
O82 C85 1.406(18) . ?
O82 C84 1.43(2) . ?
O83 C88 1.42(2) . ?
O83 C89 1.45(2) . ?
O84 C90 1.394(19) . ?
O84 C91 1.44(2) . ?
O85 C95 1.394(16) . ?
O85 C94 1.416(19) . ?
O86 C96 1.404(17) . ?
O86 C97 1.438(17) . ?
N81 C81 1.48(2) . ?
N81 C93 1.48(2) . ?
N81 C87 1.51(2) . ?
N82 C98 1.46(2) . ?
N82 C86 1.462(19) . ?
N82 C92 1.47(2) . ?
C81 C82 1.45(3) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C84 1.44(3) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 C86 1.48(3) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 C88 1.44(3) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 C90 1.50(3) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 C92 1.50(3) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 C94 1.46(2) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 C96 1.48(2) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C97 C98 1.48(2) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C101 C107 1.36(3) . ?
C101 C102 1.3900 . ?
C101 C106 1.3900 . ?
C102 C103 1.3900 . ?
C102 H102 0.9500 . ?
C103 C104 1.3900 . ?
C103 H103 0.9500 . ?
C104 C105 1.3900 . ?
C104 H104 0.9500 . ?
C105 C106 1.3900 . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
C107 H10D 0.9800 . ?
C107 H10E 0.9800 . ?
C107 H10F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O41 U1 O21 102.9(3) . . ?
O41 U1 O1 94.5(3) . . ?
O21 U1 O1 90.5(3) . . ?
O41 U1 O61 93.4(3) . . ?
O21 U1 O61 90.4(3) . . ?
O1 U1 O61 171.6(3) . . ?
O41 U1 S2 85.8(2) . . ?
O21 U1 S2 171.2(2) . . ?
O1 U1 S2 90.3(2) . . ?
O61 U1 S2 87.6(2) . . ?
O41 U1 S1 150.4(2) . . ?
O21 U1 S1 106.7(2) . . ?
O1 U1 S1 85.1(2) . . ?
O61 U1 S1 86.7(2) . . ?
S2 U1 S1 64.59(9) . . ?
C73 S1 U1 87.9(4) . . ?
C73 S2 U1 89.8(5) . . ?
O2 Si1 O1 113.0(5) . . ?
O2 Si1 O4 113.3(6) . . ?
O1 Si1 O4 105.9(4) . . ?
O2 Si1 O3 105.6(5) . . ?
O1 Si1 O3 111.7(4) . . ?
O4 Si1 O3 107.3(5) . . ?
O24 Si2 O21 118.9(6) . . ?
O24 Si2 O22 116.9(8) . . ?
O21 Si2 O22 104.5(5) . . ?
O24 Si2 O23 103.4(8) . . ?
O21 Si2 O23 109.7(5) . . ?
O22 Si2 O23 102.1(6) . . ?
O42 Si3 O43 112.6(4) . . ?
O42 Si3 O44 104.9(4) . . ?
O43 Si3 O44 106.5(5) . . ?
O42 Si3 O41 112.6(4) . . ?
O43 Si3 O41 106.4(4) . . ?
O44 Si3 O41 113.8(4) . . ?
O62 Si4 O64 107.1(9) . . ?
O62 Si4 O63 106.8(14) . . ?
O64 Si4 O63 113.1(11) . . ?
O62 Si4 O61 107.0(8) . . ?
O64 Si4 O61 114.8(7) . . ?
O63 Si4 O61 107.6(7) . . ?
Si1 O1 U1 168.6(5) . . ?
C1 O2 Si1 143.3(9) . . ?
C5 O3 Si1 133.3(9) . . ?
C9 O4 Si1 133.9(9) . . ?
Si2 O21 U1 173.4(5) . . ?
C21 O22 Si2 132.9(10) . . ?
C25 O23 Si2 130.9(13) . . ?
C29 O24 Si2 135.5(13) . . ?
Si3 O41 U1 169.7(4) . . ?
C41 O42 Si3 131.9(6) . . ?
C45 O43 Si3 132.1(7) . . ?
C49 O44 Si3 132.2(8) . . ?
Si4 O61 U1 169.1(6) . . ?
C61 O62 Si4 156.4(15) . . ?
C65 O63 Si4 157.8(16) . . ?
C69 O64 Si4 148.8(12) . . ?
O2 C1 C3 108.0(13) . . ?
O2 C1 C2 111.4(12) . . ?
C3 C1 C2 113.3(15) . . ?
O2 C1 C4 105.6(12) . . ?
C3 C1 C4 109.6(14) . . ?
C2 C1 C4 108.7(13) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O3 C5 C7 111.7(11) . . ?
O3 C5 C6 110.2(10) . . ?
C7 C5 C6 108.4(13) . . ?
O3 C5 C8 105.8(11) . . ?
C7 C5 C8 110.5(11) . . ?
C6 C5 C8 110.2(10) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O4 C9 C11 110.4(13) . . ?
O4 C9 C10 111.6(13) . . ?
C11 C9 C10 112.4(14) . . ?
O4 C9 C12 105.1(11) . . ?
C11 C9 C12 107.3(14) . . ?
C10 C9 C12 109.8(14) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O22 C21 C24 110.2(11) . . ?
O22 C21 C22 103.5(12) . . ?
C24 C21 C22 111.0(14) . . ?
O22 C21 C23 111.1(12) . . ?
C24 C21 C23 111.0(13) . . ?
C22 C21 C23 109.9(16) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O23 C25 C26 102.5(15) . . ?
O23 C25 C27 113.6(14) . . ?
C26 C25 C27 108.7(14) . . ?
O23 C25 C28 110.7(12) . . ?
C26 C25 C28 112.2(13) . . ?
C27 C25 C28 109.1(16) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C31 C29 C30 120(3) . . ?
C31 C29 O24 111(2) . . ?
C30 C29 O24 102.7(16) . . ?
C31 C29 C32 109(2) . . ?
C30 C29 C32 103(2) . . ?
O24 C29 C32 110(2) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O42 C41 C44 105.4(10) . . ?
O42 C41 C43 110.5(10) . . ?
C44 C41 C43 113.8(11) . . ?
O42 C41 C42 108.5(9) . . ?
C44 C41 C42 108.1(11) . . ?
C43 C41 C42 110.4(11) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O43 C45 C47 111.6(11) . . ?
O43 C45 C46 105.7(11) . . ?
C47 C45 C46 110.6(14) . . ?
O43 C45 C48 108.8(12) . . ?
C47 C45 C48 108.8(14) . . ?
C46 C45 C48 111.3(14) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C52 C49 O44 114.9(11) . . ?
C52 C49 C51 114.7(18) . . ?
O44 C49 C51 104.9(12) . . ?
C52 C49 C50 114.6(19) . . ?
O44 C49 C50 104.2(12) . . ?
C51 C49 C50 102.0(18) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O62 C61 C62 113.7(17) . . ?
O62 C61 C64 102.2(19) . . ?
C62 C61 C64 110.7(17) . . ?
O62 C61 C63 92.1(19) . . ?
C62 C61 C63 116.0(19) . . ?
C64 C61 C63 120(2) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O63 C65 C68 108(3) . . ?
O63 C65 C66 109.7(16) . . ?
C68 C65 C66 108(2) . . ?
O63 C65 C67 102(2) . . ?
C68 C65 C67 113(2) . . ?
C66 C65 C67 116(3) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C72 C69 O64 111(2) . . ?
C72 C69 C70 108(2) . . ?
O64 C69 C70 105(2) . . ?
C72 C69 C71 113(2) . . ?
O64 C69 C71 113.7(15) . . ?
C70 C69 C71 105.8(17) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
S3 C73 S2 122.0(8) . . ?
S3 C73 S1 120.2(7) . . ?
S2 C73 S1 117.8(7) . . ?
O86 K1 O84 96.2(3) . . ?
O86 K1 O82 101.5(3) . . ?
O84 K1 O82 94.9(3) . . ?
O86 K1 O83 135.8(3) . . ?
O84 K1 O83 60.8(4) . . ?
O82 K1 O83 116.6(4) . . ?
O86 K1 O81 124.3(3) . . ?
O84 K1 O81 134.6(3) . . ?
O82 K1 O81 60.6(4) . . ?
O83 K1 O81 94.8(3) . . ?
O86 K1 O85 60.2(3) . . ?
O84 K1 O85 117.8(3) . . ?
O82 K1 O85 142.8(3) . . ?
O83 K1 O85 95.8(4) . . ?
O81 K1 O85 101.2(3) . . ?
O86 K1 N82 59.8(3) . . ?
O84 K1 N82 60.2(4) . . ?
O82 K1 N82 60.8(4) . . ?
O83 K1 N82 120.3(4) . . ?
O81 K1 N82 120.4(4) . . ?
O85 K1 N82 119.0(3) . . ?
O86 K1 N81 119.6(3) . . ?
O84 K1 N81 120.2(4) . . ?
O82 K1 N81 119.3(4) . . ?
O83 K1 N81 60.2(4) . . ?
O81 K1 N81 59.6(4) . . ?
O85 K1 N81 60.4(3) . . ?
N82 K1 N81 179.4(4) . . ?
C82 O81 C83 112.6(13) . . ?
C82 O81 K1 118.5(11) . . ?
C83 O81 K1 111.8(10) . . ?
C85 O82 C84 114.4(13) . . ?
C85 O82 K1 116.3(10) . . ?
C84 O82 K1 115.9(9) . . ?
C88 O83 C89 113.2(15) . . ?
C88 O83 K1 116.1(10) . . ?
C89 O83 K1 114.6(9) . . ?
C90 O84 C91 111.9(13) . . ?
C90 O84 K1 113.0(10) . . ?
C91 O84 K1 117.4(9) . . ?
C95 O85 C94 111.1(11) . . ?
C95 O85 K1 113.9(8) . . ?
C94 O85 K1 113.3(9) . . ?
C96 O86 C97 110.8(11) . . ?
C96 O86 K1 116.4(8) . . ?
C97 O86 K1 121.9(8) . . ?
C81 N81 C93 111.9(15) . . ?
C81 N81 C87 111.2(14) . . ?
C93 N81 C87 110.6(15) . . ?
C81 N81 K1 107.7(10) . . ?
C93 N81 K1 107.5(10) . . ?
C87 N81 K1 107.6(10) . . ?
C98 N82 C86 109.4(13) . . ?
C98 N82 C92 109.2(14) . . ?
C86 N82 C92 109.2(13) . . ?
C98 N82 K1 108.6(9) . . ?
C86 N82 K1 109.6(10) . . ?
C92 N82 K1 110.8(10) . . ?
C82 C81 N81 114.8(16) . . ?
C82 C81 H81A 108.6 . . ?
N81 C81 H81A 108.6 . . ?
C82 C81 H81B 108.6 . . ?
N81 C81 H81B 108.6 . . ?
H81A C81 H81B 107.5 . . ?
O81 C82 C81 111.9(15) . . ?
O81 C82 H82A 109.2 . . ?
C81 C82 H82A 109.2 . . ?
O81 C82 H82B 109.2 . . ?
C81 C82 H82B 109.2 . . ?
H82A C82 H82B 107.9 . . ?
C84 C83 O81 110.5(14) . . ?
C84 C83 H83A 109.5 . . ?
O81 C83 H83A 109.5 . . ?
C84 C83 H83B 109.5 . . ?
O81 C83 H83B 109.5 . . ?
H83A C83 H83B 108.1 . . ?
O82 C84 C83 111.6(15) . . ?
O82 C84 H84A 109.3 . . ?
C83 C84 H84A 109.3 . . ?
O82 C84 H84B 109.3 . . ?
C83 C84 H84B 109.3 . . ?
H84A C84 H84B 108.0 . . ?
O82 C85 C86 113.0(16) . . ?
O82 C85 H85A 109.0 . . ?
C86 C85 H85A 109.0 . . ?
O82 C85 H85B 109.0 . . ?
C86 C85 H85B 109.0 . . ?
H85A C85 H85B 107.8 . . ?
N82 C86 C85 114.0(14) . . ?
N82 C86 H86A 108.7 . . ?
C85 C86 H86A 108.7 . . ?
N82 C86 H86B 108.7 . . ?
C85 C86 H86B 108.7 . . ?
H86A C86 H86B 107.6 . . ?
C88 C87 N81 112.8(16) . . ?
C88 C87 H87A 109.0 . . ?
N81 C87 H87A 109.0 . . ?
C88 C87 H87B 109.0 . . ?
N81 C87 H87B 109.0 . . ?
H87A C87 H87B 107.8 . . ?
O83 C88 C87 110.0(17) . . ?
O83 C88 H88A 109.7 . . ?
C87 C88 H88A 109.7 . . ?
O83 C88 H88B 109.7 . . ?
C87 C88 H88B 109.7 . . ?
H88A C88 H88B 108.2 . . ?
O83 C89 C90 108.3(14) . . ?
O83 C89 H89A 110.0 . . ?
C90 C89 H89A 110.0 . . ?
O83 C89 H89B 110.0 . . ?
C90 C89 H89B 110.0 . . ?
H89A C89 H89B 108.4 . . ?
O84 C90 C89 110.1(14) . . ?
O84 C90 H90A 109.6 . . ?
C89 C90 H90A 109.6 . . ?
O84 C90 H90B 109.6 . . ?
C89 C90 H90B 109.6 . . ?
H90A C90 H90B 108.2 . . ?
O84 C91 C92 111.4(13) . . ?
O84 C91 H91A 109.3 . . ?
C92 C91 H91A 109.3 . . ?
O84 C91 H91B 109.3 . . ?
C92 C91 H91B 109.3 . . ?
H91A C91 H91B 108.0 . . ?
N82 C92 C91 110.2(16) . . ?
N82 C92 H92A 109.6 . . ?
C91 C92 H92A 109.6 . . ?
N82 C92 H92B 109.6 . . ?
C91 C92 H92B 109.6 . . ?
H92A C92 H92B 108.1 . . ?
C94 C93 N81 113.7(13) . . ?
C94 C93 H93A 108.8 . . ?
N81 C93 H93A 108.8 . . ?
C94 C93 H93B 108.8 . . ?
N81 C93 H93B 108.8 . . ?
H93A C93 H93B 107.7 . . ?
O85 C94 C93 109.0(14) . . ?
O85 C94 H94A 109.9 . . ?
C93 C94 H94A 109.9 . . ?
O85 C94 H94B 109.9 . . ?
C93 C94 H94B 109.9 . . ?
H94A C94 H94B 108.3 . . ?
O85 C95 C96 111.9(11) . . ?
O85 C95 H95A 109.2 . . ?
C96 C95 H95A 109.2 . . ?
O85 C95 H95B 109.2 . . ?
C96 C95 H95B 109.2 . . ?
H95A C95 H95B 107.9 . . ?
O86 C96 C95 110.4(12) . . ?
O86 C96 H96A 109.6 . . ?
C95 C96 H96A 109.6 . . ?
O86 C96 H96B 109.6 . . ?
C95 C96 H96B 109.6 . . ?
H96A C96 H96B 108.1 . . ?
O86 C97 C98 108.9(12) . . ?
O86 C97 H97A 109.9 . . ?
C98 C97 H97A 109.9 . . ?
O86 C97 H97B 109.9 . . ?
C98 C97 H97B 109.9 . . ?
H97A C97 H97B 108.3 . . ?
N82 C98 C97 115.6(14) . . ?
N82 C98 H98A 108.4 . . ?
C97 C98 H98A 108.4 . . ?
N82 C98 H98B 108.4 . . ?
C97 C98 H98B 108.4 . . ?
H98A C98 H98B 107.4 . . ?
C107 C101 C102 119(2) . . ?
C107 C101 C106 121(2) . . ?
C102 C101 C106 120.0 . . ?
C101 C102 C103 120.0 . . ?
C101 C102 H102 120.0 . . ?
C103 C102 H102 120.0 . . ?
C104 C103 C102 120.0 . . ?
C104 C103 H103 120.0 . . ?
C102 C103 H103 120.0 . . ?
C105 C104 C103 120.0 . . ?
C105 C104 H104 120.0 . . ?
C103 C104 H104 120.0 . . ?
C104 C105 C106 120.0 . . ?
C104 C105 H105 120.0 . . ?
C106 C105 H105 120.0 . . ?
C105 C106 C101 120.0 . . ?
C105 C106 H106 120.0 . . ?
C101 C106 H106 120.0 . . ?
C101 C107 H10D 109.5 . . ?
C101 C107 H10E 109.5 . . ?
H10D C107 H10E 109.5 . . ?
C101 C107 H10F 109.5 . . ?
H10D C107 H10F 109.5 . . ?
H10E C107 H10F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O41 U1 S1 C73 -2.2(6) . . . . ?
O21 U1 S1 C73 178.2(5) . . . . ?
O1 U1 S1 C73 -92.8(5) . . . . ?
O61 U1 S1 C73 88.8(5) . . . . ?
S2 U1 S1 C73 -0.1(5) . . . . ?
O41 U1 S2 C73 179.1(5) . . . . ?
O1 U1 S2 C73 84.6(5) . . . . ?
O61 U1 S2 C73 -87.3(5) . . . . ?
S1 U1 S2 C73 0.1(5) . . . . ?
O2 Si1 O1 U1 106(2) . . . . ?
O4 Si1 O1 U1 -129(2) . . . . ?
O3 Si1 O1 U1 -13(2) . . . . ?
O41 U1 O1 Si1 141(2) . . . . ?
O21 U1 O1 Si1 38(2) . . . . ?
S2 U1 O1 Si1 -134(2) . . . . ?
S1 U1 O1 Si1 -69(2) . . . . ?
O1 Si1 O2 C1 47.2(19) . . . . ?
O4 Si1 O2 C1 -73.3(18) . . . . ?
O3 Si1 O2 C1 169.6(17) . . . . ?
O2 Si1 O3 C5 -35.0(12) . . . . ?
O1 Si1 O3 C5 88.2(11) . . . . ?
O4 Si1 O3 C5 -156.1(10) . . . . ?
O2 Si1 O4 C9 -59.9(14) . . . . ?
O1 Si1 O4 C9 175.7(13) . . . . ?
O3 Si1 O4 C9 56.3(14) . . . . ?
O24 Si2 O22 C21 -38.9(16) . . . . ?
O21 Si2 O22 C21 -172.6(12) . . . . ?
O23 Si2 O22 C21 73.1(14) . . . . ?
O24 Si2 O23 C25 -49.9(14) . . . . ?
O21 Si2 O23 C25 77.9(13) . . . . ?
O22 Si2 O23 C25 -171.7(12) . . . . ?
O21 Si2 O24 C29 28(3) . . . . ?
O22 Si2 O24 C29 -99(2) . . . . ?
O23 Si2 O24 C29 150(2) . . . . ?
O42 Si3 O41 U1 -164(2) . . . . ?
O43 Si3 O41 U1 73(2) . . . . ?
O44 Si3 O41 U1 -44(3) . . . . ?
O21 U1 O41 Si3 -75(2) . . . . ?
O1 U1 O41 Si3 -167(2) . . . . ?
O61 U1 O41 Si3 16(2) . . . . ?
S2 U1 O41 Si3 103(2) . . . . ?
S1 U1 O41 Si3 105(2) . . . . ?
O43 Si3 O42 C41 80.2(11) . . . . ?
O44 Si3 O42 C41 -164.4(10) . . . . ?
O41 Si3 O42 C41 -40.1(11) . . . . ?
O42 Si3 O43 C45 61.7(12) . . . . ?
O44 Si3 O43 C45 -52.8(12) . . . . ?
O41 Si3 O43 C45 -174.5(10) . . . . ?
O42 Si3 O44 C49 45.4(12) . . . . ?
O43 Si3 O44 C49 165.0(10) . . . . ?
O41 Si3 O44 C49 -78.2(11) . . . . ?
O62 Si4 O61 U1 -144(3) . . . . ?
O64 Si4 O61 U1 97(3) . . . . ?
O63 Si4 O61 U1 -30(3) . . . . ?
O41 U1 O61 Si4 119(3) . . . . ?
O21 U1 O61 Si4 -138(3) . . . . ?
S2 U1 O61 Si4 33(3) . . . . ?
S1 U1 O61 Si4 -31(3) . . . . ?
O64 Si4 O62 C61 -14(5) . . . . ?
O63 Si4 O62 C61 108(5) . . . . ?
O61 Si4 O62 C61 -137(5) . . . . ?
O62 Si4 O63 C65 -91(7) . . . . ?
O64 Si4 O63 C65 27(7) . . . . ?
O61 Si4 O63 C65 154(7) . . . . ?
O62 Si4 O64 C69 -151(3) . . . . ?
O63 Si4 O64 C69 92(3) . . . . ?
O61 Si4 O64 C69 -32(3) . . . . ?
Si1 O2 C1 C3 -115.7(18) . . . . ?
Si1 O2 C1 C2 9(2) . . . . ?
Si1 O2 C1 C4 127.1(16) . . . . ?
Si1 O3 C5 C7 69.5(15) . . . . ?
Si1 O3 C5 C6 -51.1(15) . . . . ?
Si1 O3 C5 C8 -170.2(9) . . . . ?
Si1 O4 C9 C11 -128.6(13) . . . . ?
Si1 O4 C9 C10 -3(2) . . . . ?
Si1 O4 C9 C12 116.0(13) . . . . ?
Si2 O22 C21 C24 84.6(17) . . . . ?
Si2 O22 C21 C22 -156.6(14) . . . . ?
Si2 O22 C21 C23 -38.7(19) . . . . ?
Si2 O23 C25 C26 -167.5(11) . . . . ?
Si2 O23 C25 C27 75.4(19) . . . . ?
Si2 O23 C25 C28 -47.7(19) . . . . ?
Si2 O24 C29 C31 -72(3) . . . . ?
Si2 O24 C29 C30 158(2) . . . . ?
Si2 O24 C29 C32 49(3) . . . . ?
Si3 O42 C41 C44 -167.4(9) . . . . ?
Si3 O42 C41 C43 -44.2(14) . . . . ?
Si3 O42 C41 C42 77.0(13) . . . . ?
Si3 O43 C45 C47 -31.8(18) . . . . ?
Si3 O43 C45 C46 -152.1(12) . . . . ?
Si3 O43 C45 C48 88.2(15) . . . . ?
Si3 O44 C49 C52 28(2) . . . . ?
Si3 O44 C49 C51 155.1(15) . . . . ?
Si3 O44 C49 C50 -98.1(16) . . . . ?
Si4 O62 C61 C62 20(6) . . . . ?
Si4 O62 C61 C64 -99(5) . . . . ?
Si4 O62 C61 C63 139(5) . . . . ?
Si4 O63 C65 C68 -96(7) . . . . ?
Si4 O63 C65 C66 21(8) . . . . ?
Si4 O63 C65 C67 145(6) . . . . ?
Si4 O64 C69 C72 144(3) . . . . ?
Si4 O64 C69 C70 -99(3) . . . . ?
Si4 O64 C69 C71 16(4) . . . . ?
U1 S2 C73 S3 -179.2(9) . . . . ?
U1 S2 C73 S1 -0.2(8) . . . . ?
U1 S1 C73 S3 179.2(9) . . . . ?
U1 S1 C73 S2 0.2(8) . . . . ?
O86 K1 O81 C82 -123.0(11) . . . . ?
O84 K1 O81 C82 88.0(12) . . . . ?
O82 K1 O81 C82 153.2(12) . . . . ?
O83 K1 O81 C82 35.2(12) . . . . ?
O85 K1 O81 C82 -61.7(12) . . . . ?
N82 K1 O81 C82 164.7(11) . . . . ?
N81 K1 O81 C82 -16.0(11) . . . . ?
O86 K1 O81 C83 103.5(10) . . . . ?
O84 K1 O81 C83 -45.5(12) . . . . ?
O82 K1 O81 C83 19.7(9) . . . . ?
O83 K1 O81 C83 -98.2(10) . . . . ?
O85 K1 O81 C83 164.9(10) . . . . ?
N82 K1 O81 C83 31.3(11) . . . . ?
N81 K1 O81 C83 -149.5(11) . . . . ?
O86 K1 O82 C85 26.9(10) . . . . ?
O84 K1 O82 C85 -70.4(10) . . . . ?
O83 K1 O82 C85 -130.1(10) . . . . ?
O81 K1 O82 C85 150.0(11) . . . . ?
O85 K1 O82 C85 82.1(12) . . . . ?
N82 K1 O82 C85 -18.6(10) . . . . ?
N81 K1 O82 C85 160.7(10) . . . . ?
O86 K1 O82 C84 -111.7(10) . . . . ?
O84 K1 O82 C84 150.9(10) . . . . ?
O83 K1 O82 C84 91.2(11) . . . . ?
O81 K1 O82 C84 11.4(10) . . . . ?
O85 K1 O82 C84 -56.6(12) . . . . ?
N82 K1 O82 C84 -157.2(11) . . . . ?
N81 K1 O82 C84 22.1(11) . . . . ?
O86 K1 O83 C88 81.5(14) . . . . ?
O84 K1 O83 C88 148.0(14) . . . . ?
O82 K1 O83 C88 -131.8(13) . . . . ?
O81 K1 O83 C88 -72.4(13) . . . . ?
O85 K1 O83 C88 29.3(13) . . . . ?
N82 K1 O83 C88 158.0(12) . . . . ?
N81 K1 O83 C88 -21.6(12) . . . . ?
O86 K1 O83 C89 -53.5(15) . . . . ?
O84 K1 O83 C89 13.1(12) . . . . ?
O82 K1 O83 C89 93.2(13) . . . . ?
O81 K1 O83 C89 152.6(13) . . . . ?
O85 K1 O83 C89 -105.6(13) . . . . ?
N82 K1 O83 C89 23.0(14) . . . . ?
N81 K1 O83 C89 -156.6(14) . . . . ?
O86 K1 O84 C90 161.4(10) . . . . ?
O82 K1 O84 C90 -96.4(11) . . . . ?
O83 K1 O84 C90 21.4(10) . . . . ?
O81 K1 O84 C90 -43.9(12) . . . . ?
O85 K1 O84 C90 102.0(10) . . . . ?
N82 K1 O84 C90 -148.7(11) . . . . ?
N81 K1 O84 C90 31.8(11) . . . . ?
O86 K1 O84 C91 -66.1(11) . . . . ?
O82 K1 O84 C91 36.1(11) . . . . ?
O83 K1 O84 C91 154.0(12) . . . . ?
O81 K1 O84 C91 88.6(12) . . . . ?
O85 K1 O84 C91 -125.5(11) . . . . ?
N82 K1 O84 C91 -16.2(11) . . . . ?
N81 K1 O84 C91 164.3(11) . . . . ?
O86 K1 O85 C95 15.6(9) . . . . ?
O84 K1 O85 C95 96.3(9) . . . . ?
O82 K1 O85 C95 -52.4(11) . . . . ?
O83 K1 O85 C95 156.2(9) . . . . ?
O81 K1 O85 C95 -107.7(9) . . . . ?
N82 K1 O85 C95 26.7(10) . . . . ?
N81 K1 O85 C95 -152.9(10) . . . . ?
O86 K1 O85 C94 143.8(10) . . . . ?
O84 K1 O85 C94 -135.5(9) . . . . ?
O82 K1 O85 C94 75.9(11) . . . . ?
O83 K1 O85 C94 -75.5(9) . . . . ?
O81 K1 O85 C94 20.5(9) . . . . ?
N82 K1 O85 C94 154.9(9) . . . . ?
N81 K1 O85 C94 -24.7(9) . . . . ?
O84 K1 O86 C96 -102.3(9) . . . . ?
O82 K1 O86 C96 161.4(9) . . . . ?
O83 K1 O86 C96 -48.7(11) . . . . ?
O81 K1 O86 C96 99.3(10) . . . . ?
O85 K1 O86 C96 16.3(9) . . . . ?
N82 K1 O86 C96 -152.5(10) . . . . ?
N81 K1 O86 C96 27.7(10) . . . . ?
O84 K1 O86 C97 38.7(11) . . . . ?
O82 K1 O86 C97 -57.6(11) . . . . ?
O83 K1 O86 C97 92.3(12) . . . . ?
O81 K1 O86 C97 -119.7(11) . . . . ?
O85 K1 O86 C97 157.3(12) . . . . ?
N82 K1 O86 C97 -11.5(11) . . . . ?
N81 K1 O86 C97 168.7(11) . . . . ?
O86 K1 N81 C81 100.4(10) . . . . ?
O84 K1 N81 C81 -141.3(9) . . . . ?
O82 K1 N81 C81 -25.2(11) . . . . ?
O83 K1 N81 C81 -130.9(11) . . . . ?
O81 K1 N81 C81 -14.4(9) . . . . ?
O85 K1 N81 C81 111.8(10) . . . . ?
O86 K1 N81 C93 -20.4(12) . . . . ?
O84 K1 N81 C93 97.9(11) . . . . ?
O82 K1 N81 C93 -146.0(10) . . . . ?
O83 K1 N81 C93 108.3(11) . . . . ?
O81 K1 N81 C93 -135.2(11) . . . . ?
O85 K1 N81 C93 -9.0(10) . . . . ?
O86 K1 N81 C87 -139.6(12) . . . . ?
O84 K1 N81 C87 -21.3(13) . . . . ?
O82 K1 N81 C87 94.8(12) . . . . ?
O83 K1 N81 C87 -10.9(12) . . . . ?
O81 K1 N81 C87 105.6(13) . . . . ?
O85 K1 N81 C87 -128.2(13) . . . . ?
O86 K1 N82 C98 -17.8(10) . . . . ?
O84 K1 N82 C98 -136.2(12) . . . . ?
O82 K1 N82 C98 108.2(11) . . . . ?
O83 K1 N82 C98 -146.2(11) . . . . ?
O81 K1 N82 C98 96.7(11) . . . . ?
O85 K1 N82 C98 -28.9(12) . . . . ?
O86 K1 N82 C86 -137.3(11) . . . . ?
O84 K1 N82 C86 104.3(11) . . . . ?
O82 K1 N82 C86 -11.3(10) . . . . ?
O83 K1 N82 C86 94.3(11) . . . . ?
O81 K1 N82 C86 -22.8(11) . . . . ?
O85 K1 N82 C86 -148.4(10) . . . . ?
O86 K1 N82 C92 102.2(11) . . . . ?
O84 K1 N82 C92 -16.3(10) . . . . ?
O82 K1 N82 C92 -131.8(12) . . . . ?
O83 K1 N82 C92 -26.3(12) . . . . ?
O81 K1 N82 C92 -143.3(10) . . . . ?
O85 K1 N82 C92 91.0(11) . . . . ?
C93 N81 C81 C82 162.5(15) . . . . ?
C87 N81 C81 C82 -73.2(19) . . . . ?
K1 N81 C81 C82 44.5(16) . . . . ?
C83 O81 C82 C81 179.2(16) . . . . ?
K1 O81 C82 C81 46(2) . . . . ?
N81 C81 C82 O81 -63(2) . . . . ?
C82 O81 C83 C84 173.2(16) . . . . ?
K1 O81 C83 C84 -50.6(18) . . . . ?
C85 O82 C84 C83 177.7(13) . . . . ?
K1 O82 C84 C83 -42.8(17) . . . . ?
O81 C83 C84 O82 63(2) . . . . ?
C84 O82 C85 C86 -172.3(14) . . . . ?
K1 O82 C85 C86 48.4(14) . . . . ?
C98 N82 C86 C85 -79.0(18) . . . . ?
C92 N82 C86 C85 161.5(15) . . . . ?
K1 N82 C86 C85 40.0(16) . . . . ?
O82 C85 C86 N82 -61.4(18) . . . . ?
C81 N81 C87 C88 161.3(18) . . . . ?
C93 N81 C87 C88 -74(2) . . . . ?
K1 N81 C87 C88 44(2) . . . . ?
C89 O83 C88 C87 -169.3(16) . . . . ?
K1 O83 C88 C87 55.1(19) . . . . ?
N81 C87 C88 O83 -68(2) . . . . ?
C88 O83 C89 C90 179.9(15) . . . . ?
K1 O83 C89 C90 -43.8(17) . . . . ?
C91 O84 C90 C89 170.9(14) . . . . ?
K1 O84 C90 C89 -53.9(15) . . . . ?
O83 C89 C90 O84 66.1(18) . . . . ?
C90 O84 C91 C92 -179.0(15) . . . . ?
K1 O84 C91 C92 48.0(19) . . . . ?
C98 N82 C92 C91 165.7(13) . . . . ?
C86 N82 C92 C91 -74.7(17) . . . . ?
K1 N82 C92 C91 46.1(16) . . . . ?
O84 C91 C92 N82 -64(2) . . . . ?
C81 N81 C93 C94 -75.4(19) . . . . ?
C87 N81 C93 C94 159.9(16) . . . . ?
K1 N81 C93 C94 42.7(18) . . . . ?
C95 O85 C94 C93 -172.2(13) . . . . ?
K1 O85 C94 C93 58.1(15) . . . . ?
N81 C93 C94 O85 -71(2) . . . . ?
C94 O85 C95 C96 -174.4(12) . . . . ?
K1 O85 C95 C96 -45.0(14) . . . . ?
C97 O86 C96 C95 169.7(12) . . . . ?
K1 O86 C96 C95 -45.2(14) . . . . ?
O85 C95 C96 O86 60.9(16) . . . . ?
C96 O86 C97 C98 -178.2(13) . . . . ?
K1 O86 C97 C98 38.9(18) . . . . ?
C86 N82 C98 C97 167.2(15) . . . . ?
C92 N82 C98 C97 -73.4(18) . . . . ?
K1 N82 C98 C97 47.6(17) . . . . ?
O86 C97 C98 N82 -59(2) . . . . ?
C107 C101 C102 C103 176.4(19) . . . . ?
C106 C101 C102 C103 0.0 . . . . ?
C101 C102 C103 C104 0.0 . . . . ?
C102 C103 C104 C105 0.0 . . . . ?
C103 C104 C105 C106 0.0 . . . . ?
C104 C105 C106 C101 0.0 . . . . ?
C107 C101 C106 C105 -176(2) . . . . ?
C102 C101 C106 C105 0.0 . . . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        76.47
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         5.562
_refine_diff_density_min         -3.158
_refine_diff_density_rms         0.161


loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
?
